Starting phenix.real_space_refine on Tue Sep 15 06:07:14 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, restraint, /net/cci-nas-00/data/ceres_data/7ufm_26477/09_2026/7ufm_26477.cif Found real_map, /net/cci-nas-00/data/ceres_data/7ufm_26477/09_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 { real_map_files = "/net/cci-nas-00/data/ceres_data/7ufm_26477/09_2026/7ufm_26477.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7ufm_26477/09_2026/7ufm_26477.map" restraint_files = "/net/cci-nas-00/data/ceres_data/7ufm_26477/09_2026/7ufm_26477.cif" default_restraint = "/net/cci-nas-00/data/ceres_data/7ufm_26477/09_2026/7ufm_26477.cif" model { file = "/net/cci-nas-00/data/ceres_data/7ufm_26477/09_2026/7ufm_26477.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7ufm_26477/09_2026/7ufm_26477.cif" } 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): 0.04s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.2.1-6174/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: 9.50, per 1000 atoms: 0.26 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: 3.59 Conformation dependent library (CDL) restraints added in 1.7 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: 4.40 Creating SS restraints... Processing helix chain 'A' and resid 5 through 14 removed outlier: 3.619A pdb=" N ILE A 9 " --> pdb=" O ARG A 5 " (cutoff:3.500A) Processing helix chain 'A' and resid 19 through 34 Processing helix chain 'A' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA A 69 " --> pdb=" O GLN A 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA A 70 " --> pdb=" O ALA A 66 " (cutoff:3.500A) Processing helix chain 'A' and resid 89 through 101 removed outlier: 3.700A pdb=" N MET A 101 " --> pdb=" O LEU A 97 " (cutoff:3.500A) Processing helix chain 'A' and resid 113 through 126 Proline residue: A 124 - end of helix Processing helix chain 'A' and resid 136 through 140 removed outlier: 3.677A pdb=" N LEU A 139 " --> pdb=" O PHE A 136 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N VAL A 140 " --> pdb=" O GLN A 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 136 through 140' Processing helix chain 'A' and resid 149 through 162 Processing helix chain 'A' and resid 171 through 173 No H-bonds generated for 'chain 'A' and resid 171 through 173' Processing helix chain 'A' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU A 178 " --> pdb=" O SER A 174 " (cutoff:3.500A) Processing helix chain 'A' and resid 181 through 188 Processing helix chain 'A' and resid 204 through 217 removed outlier: 3.936A pdb=" N THR A 208 " --> pdb=" O GLY A 204 " (cutoff:3.500A) Processing helix chain 'A' and resid 229 through 238 removed outlier: 3.535A pdb=" N LYS A 233 " --> pdb=" O SER A 229 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU A 255 " --> pdb=" O GLN A 251 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ASN A 259 " --> pdb=" O GLU A 255 " (cutoff:3.500A) Processing helix chain 'A' and resid 268 through 276 Processing helix chain 'A' and resid 295 through 300 removed outlier: 3.574A pdb=" N MET A 298 " --> pdb=" O THR A 295 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG A 300 " --> pdb=" O ASP A 297 " (cutoff:3.500A) Processing helix chain 'B' and resid 5 through 14 removed outlier: 3.619A pdb=" N ILE B 9 " --> pdb=" O ARG B 5 " (cutoff:3.500A) Processing helix chain 'B' and resid 19 through 34 Processing helix chain 'B' and resid 54 through 74 removed outlier: 7.002A pdb=" N ALA B 69 " --> pdb=" O GLN B 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA B 70 " --> pdb=" O ALA B 66 " (cutoff:3.500A) Processing helix chain 'B' and resid 89 through 101 removed outlier: 3.700A pdb=" N MET B 101 " --> pdb=" O LEU B 97 " (cutoff:3.500A) Processing helix chain 'B' and resid 113 through 126 Proline residue: B 124 - end of helix Processing helix chain 'B' and resid 136 through 140 removed outlier: 3.678A pdb=" N LEU B 139 " --> pdb=" O PHE B 136 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N VAL B 140 " --> pdb=" O GLN B 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 136 through 140' Processing helix chain 'B' and resid 149 through 162 Processing helix chain 'B' and resid 171 through 173 No H-bonds generated for 'chain 'B' and resid 171 through 173' Processing helix chain 'B' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU B 178 " --> pdb=" O SER B 174 " (cutoff:3.500A) Processing helix chain 'B' and resid 181 through 188 Processing helix chain 'B' and resid 204 through 217 removed outlier: 3.936A pdb=" N THR B 208 " --> pdb=" O GLY B 204 " (cutoff:3.500A) Processing helix chain 'B' and resid 229 through 238 removed outlier: 3.535A pdb=" N LYS B 233 " --> pdb=" O SER B 229 " (cutoff:3.500A) Processing helix chain 'B' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU B 255 " --> pdb=" O GLN B 251 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ASN B 259 " --> pdb=" O GLU B 255 " (cutoff:3.500A) Processing helix chain 'B' and resid 268 through 276 Processing helix chain 'B' and resid 295 through 300 removed outlier: 3.575A pdb=" N MET B 298 " --> pdb=" O THR B 295 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG B 300 " --> pdb=" O ASP B 297 " (cutoff:3.500A) Processing helix chain 'C' and resid 5 through 14 removed outlier: 3.620A pdb=" N ILE C 9 " --> pdb=" O ARG C 5 " (cutoff:3.500A) Processing helix chain 'C' and resid 19 through 34 Processing helix chain 'C' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA C 69 " --> pdb=" O GLN C 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA C 70 " --> pdb=" O ALA C 66 " (cutoff:3.500A) Processing helix chain 'C' and resid 89 through 101 removed outlier: 3.700A pdb=" N MET C 101 " --> pdb=" O LEU C 97 " (cutoff:3.500A) Processing helix chain 'C' and resid 113 through 126 Proline residue: C 124 - end of helix Processing helix chain 'C' and resid 136 through 140 removed outlier: 3.678A pdb=" N LEU C 139 " --> pdb=" O PHE C 136 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N VAL C 140 " --> pdb=" O GLN C 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 136 through 140' Processing helix chain 'C' and resid 149 through 162 Processing helix chain 'C' and resid 171 through 173 No H-bonds generated for 'chain 'C' and resid 171 through 173' Processing helix chain 'C' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU C 178 " --> pdb=" O SER C 174 " (cutoff:3.500A) Processing helix chain 'C' and resid 181 through 188 Processing helix chain 'C' and resid 204 through 217 removed outlier: 3.937A pdb=" N THR C 208 " --> pdb=" O GLY C 204 " (cutoff:3.500A) Processing helix chain 'C' and resid 229 through 238 removed outlier: 3.534A pdb=" N LYS C 233 " --> pdb=" O SER C 229 " (cutoff:3.500A) Processing helix chain 'C' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU C 255 " --> pdb=" O GLN C 251 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N ASN C 259 " --> pdb=" O GLU C 255 " (cutoff:3.500A) Processing helix chain 'C' and resid 268 through 276 Processing helix chain 'C' and resid 295 through 300 removed outlier: 3.575A pdb=" N MET C 298 " --> pdb=" O THR C 295 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG C 300 " --> pdb=" O ASP C 297 " (cutoff:3.500A) Processing helix chain 'D' and resid 5 through 14 removed outlier: 3.619A pdb=" N ILE D 9 " --> pdb=" O ARG D 5 " (cutoff:3.500A) Processing helix chain 'D' and resid 19 through 34 Processing helix chain 'D' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA D 69 " --> pdb=" O GLN D 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA D 70 " --> pdb=" O ALA D 66 " (cutoff:3.500A) Processing helix chain 'D' and resid 89 through 101 removed outlier: 3.700A pdb=" N MET D 101 " --> pdb=" O LEU D 97 " (cutoff:3.500A) Processing helix chain 'D' and resid 113 through 126 Proline residue: D 124 - end of helix Processing helix chain 'D' and resid 136 through 140 removed outlier: 3.677A pdb=" N LEU D 139 " --> pdb=" O PHE D 136 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL D 140 " --> pdb=" O GLN D 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 136 through 140' Processing helix chain 'D' and resid 149 through 162 Processing helix chain 'D' and resid 171 through 173 No H-bonds generated for 'chain 'D' and resid 171 through 173' Processing helix chain 'D' and resid 174 through 179 removed outlier: 4.087A pdb=" N LEU D 178 " --> pdb=" O SER D 174 " (cutoff:3.500A) Processing helix chain 'D' and resid 181 through 188 Processing helix chain 'D' and resid 204 through 217 removed outlier: 3.935A pdb=" N THR D 208 " --> pdb=" O GLY D 204 " (cutoff:3.500A) Processing helix chain 'D' and resid 229 through 238 removed outlier: 3.535A pdb=" N LYS D 233 " --> pdb=" O SER D 229 " (cutoff:3.500A) Processing helix chain 'D' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU D 255 " --> pdb=" O GLN D 251 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ASN D 259 " --> pdb=" O GLU D 255 " (cutoff:3.500A) Processing helix chain 'D' and resid 268 through 276 Processing helix chain 'D' and resid 295 through 300 removed outlier: 3.574A pdb=" N MET D 298 " --> pdb=" O THR D 295 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG D 300 " --> pdb=" O ASP D 297 " (cutoff:3.500A) Processing helix chain 'E' and resid 5 through 14 removed outlier: 3.619A pdb=" N ILE E 9 " --> pdb=" O ARG E 5 " (cutoff:3.500A) Processing helix chain 'E' and resid 19 through 34 Processing helix chain 'E' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA E 69 " --> pdb=" O GLN E 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA E 70 " --> pdb=" O ALA E 66 " (cutoff:3.500A) Processing helix chain 'E' and resid 89 through 101 removed outlier: 3.699A pdb=" N MET E 101 " --> pdb=" O LEU E 97 " (cutoff:3.500A) Processing helix chain 'E' and resid 113 through 126 Proline residue: E 124 - end of helix Processing helix chain 'E' and resid 136 through 140 removed outlier: 3.677A pdb=" N LEU E 139 " --> pdb=" O PHE E 136 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N VAL E 140 " --> pdb=" O GLN E 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 136 through 140' Processing helix chain 'E' and resid 149 through 162 Processing helix chain 'E' and resid 171 through 173 No H-bonds generated for 'chain 'E' and resid 171 through 173' Processing helix chain 'E' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU E 178 " --> pdb=" O SER E 174 " (cutoff:3.500A) Processing helix chain 'E' and resid 181 through 188 Processing helix chain 'E' and resid 204 through 217 removed outlier: 3.936A pdb=" N THR E 208 " --> pdb=" O GLY E 204 " (cutoff:3.500A) Processing helix chain 'E' and resid 229 through 238 removed outlier: 3.535A pdb=" N LYS E 233 " --> pdb=" O SER E 229 " (cutoff:3.500A) Processing helix chain 'E' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU E 255 " --> pdb=" O GLN E 251 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ASN E 259 " --> pdb=" O GLU E 255 " (cutoff:3.500A) Processing helix chain 'E' and resid 268 through 276 Processing helix chain 'E' and resid 295 through 300 removed outlier: 3.574A pdb=" N MET E 298 " --> pdb=" O THR E 295 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG E 300 " --> pdb=" O ASP E 297 " (cutoff:3.500A) Processing helix chain 'F' and resid 5 through 14 removed outlier: 3.620A pdb=" N ILE F 9 " --> pdb=" O ARG F 5 " (cutoff:3.500A) Processing helix chain 'F' and resid 19 through 34 Processing helix chain 'F' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA F 69 " --> pdb=" O GLN F 65 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N ALA F 70 " --> pdb=" O ALA F 66 " (cutoff:3.500A) Processing helix chain 'F' and resid 89 through 101 removed outlier: 3.699A pdb=" N MET F 101 " --> pdb=" O LEU F 97 " (cutoff:3.500A) Processing helix chain 'F' and resid 113 through 126 Proline residue: F 124 - end of helix Processing helix chain 'F' and resid 136 through 140 removed outlier: 3.677A pdb=" N LEU F 139 " --> pdb=" O PHE F 136 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL F 140 " --> pdb=" O GLN F 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 136 through 140' Processing helix chain 'F' and resid 149 through 162 Processing helix chain 'F' and resid 171 through 173 No H-bonds generated for 'chain 'F' and resid 171 through 173' Processing helix chain 'F' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU F 178 " --> pdb=" O SER F 174 " (cutoff:3.500A) Processing helix chain 'F' and resid 181 through 188 Processing helix chain 'F' and resid 204 through 217 removed outlier: 3.936A pdb=" N THR F 208 " --> pdb=" O GLY F 204 " (cutoff:3.500A) Processing helix chain 'F' and resid 229 through 238 removed outlier: 3.534A pdb=" N LYS F 233 " --> pdb=" O SER F 229 " (cutoff:3.500A) Processing helix chain 'F' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU F 255 " --> pdb=" O GLN F 251 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N ASN F 259 " --> pdb=" O GLU F 255 " (cutoff:3.500A) Processing helix chain 'F' and resid 268 through 276 Processing helix chain 'F' and resid 295 through 300 removed outlier: 3.574A pdb=" N MET F 298 " --> pdb=" O THR F 295 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG F 300 " --> pdb=" O ASP F 297 " (cutoff:3.500A) Processing helix chain 'G' and resid 5 through 14 removed outlier: 3.620A pdb=" N ILE G 9 " --> pdb=" O ARG G 5 " (cutoff:3.500A) Processing helix chain 'G' and resid 19 through 34 Processing helix chain 'G' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA G 69 " --> pdb=" O GLN G 65 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N ALA G 70 " --> pdb=" O ALA G 66 " (cutoff:3.500A) Processing helix chain 'G' and resid 89 through 101 removed outlier: 3.699A pdb=" N MET G 101 " --> pdb=" O LEU G 97 " (cutoff:3.500A) Processing helix chain 'G' and resid 113 through 126 Proline residue: G 124 - end of helix Processing helix chain 'G' and resid 136 through 140 removed outlier: 3.678A pdb=" N LEU G 139 " --> pdb=" O PHE G 136 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL G 140 " --> pdb=" O GLN G 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 136 through 140' Processing helix chain 'G' and resid 149 through 162 Processing helix chain 'G' and resid 171 through 173 No H-bonds generated for 'chain 'G' and resid 171 through 173' Processing helix chain 'G' and resid 174 through 179 removed outlier: 4.087A pdb=" N LEU G 178 " --> pdb=" O SER G 174 " (cutoff:3.500A) Processing helix chain 'G' and resid 181 through 188 Processing helix chain 'G' and resid 204 through 217 removed outlier: 3.936A pdb=" N THR G 208 " --> pdb=" O GLY G 204 " (cutoff:3.500A) Processing helix chain 'G' and resid 229 through 238 removed outlier: 3.535A pdb=" N LYS G 233 " --> pdb=" O SER G 229 " (cutoff:3.500A) Processing helix chain 'G' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU G 255 " --> pdb=" O GLN G 251 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ASN G 259 " --> pdb=" O GLU G 255 " (cutoff:3.500A) Processing helix chain 'G' and resid 268 through 276 Processing helix chain 'G' and resid 295 through 300 removed outlier: 3.574A pdb=" N MET G 298 " --> pdb=" O THR G 295 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG G 300 " --> pdb=" O ASP G 297 " (cutoff:3.500A) Processing helix chain 'H' and resid 5 through 14 removed outlier: 3.619A pdb=" N ILE H 9 " --> pdb=" O ARG H 5 " (cutoff:3.500A) Processing helix chain 'H' and resid 19 through 34 Processing helix chain 'H' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA H 69 " --> pdb=" O GLN H 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA H 70 " --> pdb=" O ALA H 66 " (cutoff:3.500A) Processing helix chain 'H' and resid 89 through 101 removed outlier: 3.700A pdb=" N MET H 101 " --> pdb=" O LEU H 97 " (cutoff:3.500A) Processing helix chain 'H' and resid 113 through 126 Proline residue: H 124 - end of helix Processing helix chain 'H' and resid 136 through 140 removed outlier: 3.677A pdb=" N LEU H 139 " --> pdb=" O PHE H 136 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL H 140 " --> pdb=" O GLN H 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 136 through 140' Processing helix chain 'H' and resid 149 through 162 Processing helix chain 'H' and resid 171 through 173 No H-bonds generated for 'chain 'H' and resid 171 through 173' Processing helix chain 'H' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU H 178 " --> pdb=" O SER H 174 " (cutoff:3.500A) Processing helix chain 'H' and resid 181 through 188 Processing helix chain 'H' and resid 204 through 217 removed outlier: 3.937A pdb=" N THR H 208 " --> pdb=" O GLY H 204 " (cutoff:3.500A) Processing helix chain 'H' and resid 229 through 238 removed outlier: 3.534A pdb=" N LYS H 233 " --> pdb=" O SER H 229 " (cutoff:3.500A) Processing helix chain 'H' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU H 255 " --> pdb=" O GLN H 251 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ASN H 259 " --> pdb=" O GLU H 255 " (cutoff:3.500A) Processing helix chain 'H' and resid 268 through 276 Processing helix chain 'H' and resid 295 through 300 removed outlier: 3.573A pdb=" N MET H 298 " --> pdb=" O THR H 295 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG H 300 " --> pdb=" O ASP H 297 " (cutoff:3.500A) Processing helix chain 'I' and resid 5 through 14 removed outlier: 3.619A pdb=" N ILE I 9 " --> pdb=" O ARG I 5 " (cutoff:3.500A) Processing helix chain 'I' and resid 19 through 34 Processing helix chain 'I' and resid 54 through 74 removed outlier: 7.002A pdb=" N ALA I 69 " --> pdb=" O GLN I 65 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N ALA I 70 " --> pdb=" O ALA I 66 " (cutoff:3.500A) Processing helix chain 'I' and resid 89 through 101 removed outlier: 3.700A pdb=" N MET I 101 " --> pdb=" O LEU I 97 " (cutoff:3.500A) Processing helix chain 'I' and resid 113 through 126 Proline residue: I 124 - end of helix Processing helix chain 'I' and resid 136 through 140 removed outlier: 3.677A pdb=" N LEU I 139 " --> pdb=" O PHE I 136 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL I 140 " --> pdb=" O GLN I 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 136 through 140' Processing helix chain 'I' and resid 149 through 162 Processing helix chain 'I' and resid 171 through 173 No H-bonds generated for 'chain 'I' and resid 171 through 173' Processing helix chain 'I' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU I 178 " --> pdb=" O SER I 174 " (cutoff:3.500A) Processing helix chain 'I' and resid 181 through 188 Processing helix chain 'I' and resid 204 through 217 removed outlier: 3.936A pdb=" N THR I 208 " --> pdb=" O GLY I 204 " (cutoff:3.500A) Processing helix chain 'I' and resid 229 through 238 removed outlier: 3.534A pdb=" N LYS I 233 " --> pdb=" O SER I 229 " (cutoff:3.500A) Processing helix chain 'I' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU I 255 " --> pdb=" O GLN I 251 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ASN I 259 " --> pdb=" O GLU I 255 " (cutoff:3.500A) Processing helix chain 'I' and resid 268 through 276 Processing helix chain 'I' and resid 295 through 300 removed outlier: 3.574A pdb=" N MET I 298 " --> pdb=" O THR I 295 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG I 300 " --> pdb=" O ASP I 297 " (cutoff:3.500A) Processing helix chain 'J' and resid 5 through 14 removed outlier: 3.619A pdb=" N ILE J 9 " --> pdb=" O ARG J 5 " (cutoff:3.500A) Processing helix chain 'J' and resid 19 through 34 Processing helix chain 'J' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA J 69 " --> pdb=" O GLN J 65 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N ALA J 70 " --> pdb=" O ALA J 66 " (cutoff:3.500A) Processing helix chain 'J' and resid 89 through 101 removed outlier: 3.699A pdb=" N MET J 101 " --> pdb=" O LEU J 97 " (cutoff:3.500A) Processing helix chain 'J' and resid 113 through 126 Proline residue: J 124 - end of helix Processing helix chain 'J' and resid 136 through 140 removed outlier: 3.678A pdb=" N LEU J 139 " --> pdb=" O PHE J 136 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL J 140 " --> pdb=" O GLN J 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 136 through 140' Processing helix chain 'J' and resid 149 through 162 Processing helix chain 'J' and resid 171 through 173 No H-bonds generated for 'chain 'J' and resid 171 through 173' Processing helix chain 'J' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU J 178 " --> pdb=" O SER J 174 " (cutoff:3.500A) Processing helix chain 'J' and resid 181 through 188 Processing helix chain 'J' and resid 204 through 217 removed outlier: 3.936A pdb=" N THR J 208 " --> pdb=" O GLY J 204 " (cutoff:3.500A) Processing helix chain 'J' and resid 229 through 238 removed outlier: 3.534A pdb=" N LYS J 233 " --> pdb=" O SER J 229 " (cutoff:3.500A) Processing helix chain 'J' and resid 241 through 259 removed outlier: 3.589A pdb=" N GLU J 255 " --> pdb=" O GLN J 251 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ASN J 259 " --> pdb=" O GLU J 255 " (cutoff:3.500A) Processing helix chain 'J' and resid 268 through 276 Processing helix chain 'J' and resid 295 through 300 removed outlier: 3.574A pdb=" N MET J 298 " --> pdb=" O THR J 295 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG J 300 " --> pdb=" O ASP J 297 " (cutoff:3.500A) Processing helix chain 'K' and resid 5 through 14 removed outlier: 3.619A pdb=" N ILE K 9 " --> pdb=" O ARG K 5 " (cutoff:3.500A) Processing helix chain 'K' and resid 19 through 34 Processing helix chain 'K' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA K 69 " --> pdb=" O GLN K 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA K 70 " --> pdb=" O ALA K 66 " (cutoff:3.500A) Processing helix chain 'K' and resid 89 through 101 removed outlier: 3.699A pdb=" N MET K 101 " --> pdb=" O LEU K 97 " (cutoff:3.500A) Processing helix chain 'K' and resid 113 through 126 Proline residue: K 124 - end of helix Processing helix chain 'K' and resid 136 through 140 removed outlier: 3.677A pdb=" N LEU K 139 " --> pdb=" O PHE K 136 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL K 140 " --> pdb=" O GLN K 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 136 through 140' Processing helix chain 'K' and resid 149 through 162 Processing helix chain 'K' and resid 171 through 173 No H-bonds generated for 'chain 'K' and resid 171 through 173' Processing helix chain 'K' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU K 178 " --> pdb=" O SER K 174 " (cutoff:3.500A) Processing helix chain 'K' and resid 181 through 188 Processing helix chain 'K' and resid 204 through 217 removed outlier: 3.937A pdb=" N THR K 208 " --> pdb=" O GLY K 204 " (cutoff:3.500A) Processing helix chain 'K' and resid 229 through 238 removed outlier: 3.534A pdb=" N LYS K 233 " --> pdb=" O SER K 229 " (cutoff:3.500A) Processing helix chain 'K' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU K 255 " --> pdb=" O GLN K 251 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ASN K 259 " --> pdb=" O GLU K 255 " (cutoff:3.500A) Processing helix chain 'K' and resid 268 through 276 Processing helix chain 'K' and resid 295 through 300 removed outlier: 3.574A pdb=" N MET K 298 " --> pdb=" O THR K 295 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG K 300 " --> pdb=" O ASP K 297 " (cutoff:3.500A) Processing helix chain 'L' and resid 5 through 14 removed outlier: 3.619A pdb=" N ILE L 9 " --> pdb=" O ARG L 5 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 34 Processing helix chain 'L' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA L 69 " --> pdb=" O GLN L 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA L 70 " --> pdb=" O ALA L 66 " (cutoff:3.500A) Processing helix chain 'L' and resid 89 through 101 removed outlier: 3.699A pdb=" N MET L 101 " --> pdb=" O LEU L 97 " (cutoff:3.500A) Processing helix chain 'L' and resid 113 through 126 Proline residue: L 124 - end of helix Processing helix chain 'L' and resid 136 through 140 removed outlier: 3.677A pdb=" N LEU L 139 " --> pdb=" O PHE L 136 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL L 140 " --> pdb=" O GLN L 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 136 through 140' Processing helix chain 'L' and resid 149 through 162 Processing helix chain 'L' and resid 171 through 173 No H-bonds generated for 'chain 'L' and resid 171 through 173' Processing helix chain 'L' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU L 178 " --> pdb=" O SER L 174 " (cutoff:3.500A) Processing helix chain 'L' and resid 181 through 188 Processing helix chain 'L' and resid 204 through 217 removed outlier: 3.936A pdb=" N THR L 208 " --> pdb=" O GLY L 204 " (cutoff:3.500A) Processing helix chain 'L' and resid 229 through 238 removed outlier: 3.535A pdb=" N LYS L 233 " --> pdb=" O SER L 229 " (cutoff:3.500A) Processing helix chain 'L' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU L 255 " --> pdb=" O GLN L 251 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ASN L 259 " --> pdb=" O GLU L 255 " (cutoff:3.500A) Processing helix chain 'L' and resid 268 through 276 Processing helix chain 'L' and resid 295 through 300 removed outlier: 3.574A pdb=" N MET L 298 " --> pdb=" O THR L 295 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ARG L 300 " --> pdb=" O ASP L 297 " (cutoff:3.500A) Processing helix chain 'M' and resid 5 through 14 removed outlier: 3.619A pdb=" N ILE M 9 " --> pdb=" O ARG M 5 " (cutoff:3.500A) Processing helix chain 'M' and resid 19 through 34 Processing helix chain 'M' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA M 69 " --> pdb=" O GLN M 65 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N ALA M 70 " --> pdb=" O ALA M 66 " (cutoff:3.500A) Processing helix chain 'M' and resid 89 through 101 removed outlier: 3.700A pdb=" N MET M 101 " --> pdb=" O LEU M 97 " (cutoff:3.500A) Processing helix chain 'M' and resid 113 through 126 Proline residue: M 124 - end of helix Processing helix chain 'M' and resid 136 through 140 removed outlier: 3.677A pdb=" N LEU M 139 " --> pdb=" O PHE M 136 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL M 140 " --> pdb=" O GLN M 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 136 through 140' Processing helix chain 'M' and resid 149 through 162 Processing helix chain 'M' and resid 171 through 173 No H-bonds generated for 'chain 'M' and resid 171 through 173' Processing helix chain 'M' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU M 178 " --> pdb=" O SER M 174 " (cutoff:3.500A) Processing helix chain 'M' and resid 181 through 188 Processing helix chain 'M' and resid 204 through 217 removed outlier: 3.936A pdb=" N THR M 208 " --> pdb=" O GLY M 204 " (cutoff:3.500A) Processing helix chain 'M' and resid 229 through 238 removed outlier: 3.534A pdb=" N LYS M 233 " --> pdb=" O SER M 229 " (cutoff:3.500A) Processing helix chain 'M' and resid 241 through 259 removed outlier: 3.589A pdb=" N GLU M 255 " --> pdb=" O GLN M 251 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ASN M 259 " --> pdb=" O GLU M 255 " (cutoff:3.500A) Processing helix chain 'M' and resid 268 through 276 Processing helix chain 'M' and resid 295 through 300 removed outlier: 3.575A pdb=" N MET M 298 " --> pdb=" O THR M 295 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG M 300 " --> pdb=" O ASP M 297 " (cutoff:3.500A) Processing helix chain 'N' and resid 5 through 14 removed outlier: 3.620A pdb=" N ILE N 9 " --> pdb=" O ARG N 5 " (cutoff:3.500A) Processing helix chain 'N' and resid 19 through 34 Processing helix chain 'N' and resid 54 through 74 removed outlier: 7.002A pdb=" N ALA N 69 " --> pdb=" O GLN N 65 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N ALA N 70 " --> pdb=" O ALA N 66 " (cutoff:3.500A) Processing helix chain 'N' and resid 89 through 101 removed outlier: 3.699A pdb=" N MET N 101 " --> pdb=" O LEU N 97 " (cutoff:3.500A) Processing helix chain 'N' and resid 113 through 126 Proline residue: N 124 - end of helix Processing helix chain 'N' and resid 136 through 140 removed outlier: 3.678A pdb=" N LEU N 139 " --> pdb=" O PHE N 136 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL N 140 " --> pdb=" O GLN N 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 136 through 140' Processing helix chain 'N' and resid 149 through 162 Processing helix chain 'N' and resid 171 through 173 No H-bonds generated for 'chain 'N' and resid 171 through 173' Processing helix chain 'N' and resid 174 through 179 removed outlier: 4.087A pdb=" N LEU N 178 " --> pdb=" O SER N 174 " (cutoff:3.500A) Processing helix chain 'N' and resid 181 through 188 Processing helix chain 'N' and resid 204 through 217 removed outlier: 3.937A pdb=" N THR N 208 " --> pdb=" O GLY N 204 " (cutoff:3.500A) Processing helix chain 'N' and resid 229 through 238 removed outlier: 3.535A pdb=" N LYS N 233 " --> pdb=" O SER N 229 " (cutoff:3.500A) Processing helix chain 'N' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU N 255 " --> pdb=" O GLN N 251 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ASN N 259 " --> pdb=" O GLU N 255 " (cutoff:3.500A) Processing helix chain 'N' and resid 268 through 276 Processing helix chain 'N' and resid 295 through 300 removed outlier: 3.574A pdb=" N MET N 298 " --> pdb=" O THR N 295 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG N 300 " --> pdb=" O ASP N 297 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 79 through 82 Processing sheet with id=AA2, first strand: chain 'B' and resid 79 through 82 Processing sheet with id=AA3, first strand: chain 'C' and resid 79 through 82 Processing sheet with id=AA4, first strand: chain 'D' and resid 79 through 82 Processing sheet with id=AA5, first strand: chain 'E' and resid 79 through 82 Processing sheet with id=AA6, first strand: chain 'F' and resid 79 through 82 Processing sheet with id=AA7, first strand: chain 'G' and resid 79 through 82 Processing sheet with id=AA8, first strand: chain 'H' and resid 79 through 82 Processing sheet with id=AA9, first strand: chain 'I' and resid 79 through 82 Processing sheet with id=AB1, first strand: chain 'J' and resid 79 through 82 Processing sheet with id=AB2, first strand: chain 'K' and resid 79 through 82 Processing sheet with id=AB3, first strand: chain 'L' and resid 79 through 82 Processing sheet with id=AB4, first strand: chain 'M' and resid 79 through 82 Processing sheet with id=AB5, first strand: chain 'N' and resid 79 through 82 1400 hydrogen bonds defined for protein. 4158 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 81 hydrogen bonds 162 hydrogen bond angles 0 basepair planarities 33 basepair parallelities 63 stacking parallelities Total time for adding SS restraints: 6.60 Time building geometry restraints manager: 4.57 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: 1.240 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.050 Extract box with map and model: 0.560 Check model and map are aligned: 0.110 Set scattering table: 0.100 Process input model: 39.150 Find NCS groups from input model: 0.900 Set up NCS constraints: 0.140 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:1.270 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 43.530 ------------------------------------------------------------------------------- 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= 0.494 Angle : 1.776 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 1.77570 / 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 : 1.353 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: 0.2558 time to fit residues: 853.8422 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 : 1.428 ------------------------------------------------------------------------------- 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** M 286 ASN ** N 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 185 HIS N 231 GLN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4391 r_free = 0.4391 target = 0.175071 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3985 r_free = 0.3985 target = 0.143217 restraints weight = 71941.450| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.4046 r_free = 0.4046 target = 0.147964 restraints weight = 39032.238| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.4086 r_free = 0.4086 target = 0.151165 restraints weight = 24802.468| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 39)----------------| | r_work = 0.4113 r_free = 0.4113 target = 0.153295 restraints weight = 17597.762| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 44)----------------| | r_work = 0.4131 r_free = 0.4131 target = 0.154757 restraints weight = 13725.597| |-----------------------------------------------------------------------------| r_work (final): 0.4124 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6495 moved from start: 0.2672 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.093 37270 Z= 0.187 Angle : 0.922 13.397 50798 Z= 0.470 Chirality : 0.051 0.274 5678 Planarity : 0.006 0.087 6232 Dihedral : 21.049 115.262 6837 Min Nonbonded Distance : 2.407 Molprobity Statistics. All-atom Clashscore : 13.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.37 % Favored : 92.63 % Rotamer: Outliers : 11.17 % Allowed : 26.47 % Favored : 62.37 % 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 : -2.74 (0.13), residues: 1610 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.018 0.001 ARG I 118 TYR 0.026 0.002 TYR N 173 PHE 0.040 0.003 PHE A 269 TRP 0.019 0.001 TRP N 154 HIS 0.010 0.001 HIS G 138 Details of bonding type rmsd/Z covalent geometry : bond 0.00428 / 0.19 (37268) covalent geometry : angle 0.92153 / 0.47 (50798) hydrogen bonds : bond 0.04940 / 3.28 ( 1481) hydrogen bonds : angle 4.95216 / 3.47 ( 4320) Misc. bond : bond 0.00112 / 0.06 ( 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 1814 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 419 poor density : 1395 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 31 ARG cc_start: 0.7816 (ttt90) cc_final: 0.7603 (ttt90) REVERT: A 60 LYS cc_start: 0.8252 (mmmt) cc_final: 0.7279 (tppt) REVERT: A 62 TYR cc_start: 0.7390 (t80) cc_final: 0.7156 (t80) REVERT: A 79 VAL cc_start: 0.7421 (t) cc_final: 0.7206 (p) REVERT: A 89 LYS cc_start: 0.8209 (mmmt) cc_final: 0.7734 (mmmt) REVERT: A 100 GLU cc_start: 0.7917 (OUTLIER) cc_final: 0.7060 (tt0) REVERT: A 114 ARG cc_start: 0.7343 (mtm110) cc_final: 0.6392 (ptt-90) REVERT: A 141 GLU cc_start: 0.5805 (tp30) cc_final: 0.5496 (tp30) REVERT: A 153 ASN cc_start: 0.8720 (m110) cc_final: 0.8423 (m110) REVERT: A 157 MET cc_start: 0.8147 (ttp) cc_final: 0.7845 (ttp) REVERT: A 211 GLU cc_start: 0.7806 (OUTLIER) cc_final: 0.7416 (pp20) REVERT: A 212 TYR cc_start: 0.7534 (m-10) cc_final: 0.7211 (m-10) REVERT: B 6 GLU cc_start: 0.8107 (pm20) cc_final: 0.7854 (pm20) REVERT: B 8 ARG cc_start: 0.7689 (mtm180) cc_final: 0.7403 (ptm160) REVERT: B 24 LYS cc_start: 0.8215 (tttt) cc_final: 0.7878 (ttpt) REVERT: B 26 LEU cc_start: 0.7954 (mt) cc_final: 0.7560 (tp) REVERT: B 28 TYR cc_start: 0.7931 (m-10) cc_final: 0.7613 (m-10) REVERT: B 39 GLU cc_start: 0.6203 (OUTLIER) cc_final: 0.5706 (mp0) REVERT: B 41 GLU cc_start: 0.7366 (tp30) cc_final: 0.7039 (tp30) REVERT: B 96 GLU cc_start: 0.7807 (OUTLIER) cc_final: 0.6938 (tm-30) REVERT: B 114 ARG cc_start: 0.7719 (ptp-170) cc_final: 0.7429 (mtm-85) REVERT: B 121 GLU cc_start: 0.7878 (OUTLIER) cc_final: 0.7572 (mm-30) REVERT: B 135 GLU cc_start: 0.7183 (mm-30) cc_final: 0.6916 (mm-30) REVERT: B 151 VAL cc_start: 0.8423 (m) cc_final: 0.7974 (p) REVERT: B 157 MET cc_start: 0.7399 (ttp) cc_final: 0.6857 (ttp) REVERT: B 161 LYS cc_start: 0.7947 (mtmm) cc_final: 0.7146 (mtmm) REVERT: B 168 ILE cc_start: 0.7667 (mm) cc_final: 0.6961 (mt) REVERT: B 171 MET cc_start: 0.6511 (mmm) cc_final: 0.6257 (mmm) REVERT: B 181 ASN cc_start: 0.7829 (t0) cc_final: 0.6892 (t0) REVERT: B 185 HIS cc_start: 0.7477 (t70) cc_final: 0.7015 (t70) REVERT: B 191 GLN cc_start: 0.8174 (mp10) cc_final: 0.7974 (pm20) REVERT: B 210 LEU cc_start: 0.7834 (mt) cc_final: 0.7387 (mt) REVERT: B 211 GLU cc_start: 0.7577 (OUTLIER) cc_final: 0.7368 (pp20) REVERT: B 248 LEU cc_start: 0.7446 (OUTLIER) cc_final: 0.6914 (pp) REVERT: B 251 GLN cc_start: 0.7731 (mm-40) cc_final: 0.7435 (mm110) REVERT: B 258 ASP cc_start: 0.6854 (OUTLIER) cc_final: 0.6123 (m-30) REVERT: B 259 ASN cc_start: 0.6480 (p0) cc_final: 0.6206 (p0) REVERT: C 8 ARG cc_start: 0.7745 (mtm180) cc_final: 0.7330 (mtp85) REVERT: C 11 ARG cc_start: 0.6969 (OUTLIER) cc_final: 0.6643 (tmt-80) REVERT: C 14 ARG cc_start: 0.6694 (mtm110) cc_final: 0.6327 (mtm110) REVERT: C 24 LYS cc_start: 0.8121 (ttpp) cc_final: 0.7723 (ttpp) REVERT: C 29 MET cc_start: 0.6924 (OUTLIER) cc_final: 0.6462 (mtp) REVERT: C 31 ARG cc_start: 0.7915 (OUTLIER) cc_final: 0.7667 (ttm-80) REVERT: C 34 ASP cc_start: 0.7075 (m-30) cc_final: 0.6343 (m-30) REVERT: C 41 GLU cc_start: 0.7152 (OUTLIER) cc_final: 0.6827 (tp30) REVERT: C 44 CYS cc_start: 0.7670 (m) cc_final: 0.7133 (m) REVERT: C 61 LYS cc_start: 0.8363 (tppt) cc_final: 0.7964 (tppt) REVERT: C 64 ASN cc_start: 0.8147 (OUTLIER) cc_final: 0.7903 (t0) REVERT: C 98 LEU cc_start: 0.8260 (tp) cc_final: 0.7963 (tp) REVERT: C 122 LEU cc_start: 0.8289 (mt) cc_final: 0.8024 (mt) REVERT: C 129 LYS cc_start: 0.8511 (mttp) cc_final: 0.8232 (mttp) REVERT: C 131 ILE cc_start: 0.8496 (OUTLIER) cc_final: 0.8280 (mt) REVERT: C 134 ASP cc_start: 0.6847 (m-30) cc_final: 0.6437 (m-30) REVERT: C 135 GLU cc_start: 0.7214 (mm-30) cc_final: 0.6717 (mm-30) REVERT: C 137 GLN cc_start: 0.8098 (pm20) cc_final: 0.7347 (pm20) REVERT: C 153 ASN cc_start: 0.8390 (m-40) cc_final: 0.7590 (m-40) REVERT: C 156 LYS cc_start: 0.8122 (ttpp) cc_final: 0.7178 (ttmm) REVERT: C 178 LEU cc_start: 0.8572 (OUTLIER) cc_final: 0.8230 (mt) REVERT: C 187 ARG cc_start: 0.7381 (ttm110) cc_final: 0.6532 (mtt90) REVERT: C 211 GLU cc_start: 0.7252 (OUTLIER) cc_final: 0.6776 (pp20) REVERT: C 214 ASP cc_start: 0.7958 (t0) cc_final: 0.7672 (t0) REVERT: C 235 TYR cc_start: 0.6156 (t80) cc_final: 0.5930 (t80) REVERT: C 271 PHE cc_start: 0.7390 (t80) cc_final: 0.7128 (t80) REVERT: C 279 ASP cc_start: 0.6686 (p0) cc_final: 0.6085 (p0) REVERT: D 11 ARG cc_start: 0.7588 (OUTLIER) cc_final: 0.7342 (tmt-80) REVERT: D 18 SER cc_start: 0.8299 (p) cc_final: 0.7978 (p) REVERT: D 36 SER cc_start: 0.8543 (m) cc_final: 0.7758 (p) REVERT: D 60 LYS cc_start: 0.8112 (mmmt) cc_final: 0.7732 (mtpp) REVERT: D 61 LYS cc_start: 0.8428 (tppt) cc_final: 0.7801 (tppt) REVERT: D 64 ASN cc_start: 0.8489 (OUTLIER) cc_final: 0.8274 (t0) REVERT: D 95 ARG cc_start: 0.8344 (ptp90) cc_final: 0.7939 (ptp90) REVERT: D 96 GLU cc_start: 0.8016 (pp20) cc_final: 0.7262 (tm-30) REVERT: D 111 ASP cc_start: 0.5865 (m-30) cc_final: 0.5158 (m-30) REVERT: D 114 ARG cc_start: 0.7498 (ptp-170) cc_final: 0.7127 (ptp-170) REVERT: D 117 LYS cc_start: 0.8266 (OUTLIER) cc_final: 0.7122 (tmtt) REVERT: D 157 MET cc_start: 0.7666 (ttp) cc_final: 0.7343 (tmm) REVERT: D 159 LEU cc_start: 0.8306 (tp) cc_final: 0.8074 (tt) REVERT: D 168 ILE cc_start: 0.8353 (mm) cc_final: 0.8079 (mm) REVERT: D 173 TYR cc_start: 0.7931 (p90) cc_final: 0.7419 (p90) REVERT: D 176 VAL cc_start: 0.8307 (m) cc_final: 0.8088 (p) REVERT: D 191 GLN cc_start: 0.7418 (mp10) cc_final: 0.7008 (mp10) REVERT: D 210 LEU cc_start: 0.8204 (mt) cc_final: 0.7981 (mt) REVERT: D 234 LEU cc_start: 0.6757 (tt) cc_final: 0.6258 (mp) REVERT: D 237 PHE cc_start: 0.7170 (t80) cc_final: 0.6727 (t80) REVERT: D 250 TYR cc_start: 0.7630 (t80) cc_final: 0.7424 (t80) REVERT: D 258 ASP cc_start: 0.6647 (OUTLIER) cc_final: 0.6259 (m-30) REVERT: D 261 HIS cc_start: 0.6347 (m90) cc_final: 0.5548 (m-70) REVERT: D 265 THR cc_start: 0.6473 (OUTLIER) cc_final: 0.6002 (p) REVERT: D 271 PHE cc_start: 0.7756 (t80) cc_final: 0.7321 (t80) REVERT: D 275 LEU cc_start: 0.7866 (OUTLIER) cc_final: 0.6949 (mt) REVERT: D 308 TRP cc_start: 0.7400 (m100) cc_final: 0.6607 (m100) REVERT: E 19 THR cc_start: 0.7670 (t) cc_final: 0.7452 (m) REVERT: E 24 LYS cc_start: 0.8041 (tmtt) cc_final: 0.7798 (tttp) REVERT: E 37 ASP cc_start: 0.5902 (p0) cc_final: 0.5398 (p0) REVERT: E 39 GLU cc_start: 0.5715 (OUTLIER) cc_final: 0.5119 (mp0) REVERT: E 41 GLU cc_start: 0.6901 (OUTLIER) cc_final: 0.6690 (tp30) REVERT: E 61 LYS cc_start: 0.8112 (tppt) cc_final: 0.7709 (tppt) REVERT: E 83 GLU cc_start: 0.6811 (pm20) cc_final: 0.6507 (pm20) REVERT: E 118 ARG cc_start: 0.7523 (ttm170) cc_final: 0.6920 (mtp85) REVERT: E 128 VAL cc_start: 0.8830 (t) cc_final: 0.8578 (p) REVERT: E 132 ILE cc_start: 0.8494 (OUTLIER) cc_final: 0.7781 (pt) REVERT: E 146 ARG cc_start: 0.7321 (ptm160) cc_final: 0.6866 (ttt90) REVERT: E 153 ASN cc_start: 0.8390 (m-40) cc_final: 0.8177 (m-40) REVERT: E 156 LYS cc_start: 0.8181 (ttpp) cc_final: 0.7509 (ttpp) REVERT: E 175 LYS cc_start: 0.8316 (ptmt) cc_final: 0.7953 (ptpp) REVERT: E 200 GLN cc_start: 0.8388 (OUTLIER) cc_final: 0.7485 (pp30) REVERT: E 207 LYS cc_start: 0.8326 (mmtt) cc_final: 0.8098 (mttm) REVERT: E 210 LEU cc_start: 0.8238 (mt) cc_final: 0.7646 (mt) REVERT: E 211 GLU cc_start: 0.7492 (OUTLIER) cc_final: 0.7052 (pp20) REVERT: E 241 ASN cc_start: 0.7488 (t0) cc_final: 0.6773 (m110) REVERT: E 251 GLN cc_start: 0.8836 (mm-40) cc_final: 0.8523 (mm-40) REVERT: E 266 GLU cc_start: 0.6711 (OUTLIER) cc_final: 0.6303 (tp30) REVERT: E 268 ASP cc_start: 0.6606 (p0) cc_final: 0.6215 (p0) REVERT: E 276 THR cc_start: 0.8065 (p) cc_final: 0.7783 (t) REVERT: E 277 SER cc_start: 0.7936 (p) cc_final: 0.7523 (p) REVERT: E 282 ASN cc_start: 0.7211 (p0) cc_final: 0.6767 (p0) REVERT: F 8 ARG cc_start: 0.8323 (ttm-80) cc_final: 0.7998 (mtp-110) REVERT: F 11 ARG cc_start: 0.6972 (OUTLIER) cc_final: 0.6741 (tmt-80) REVERT: F 13 LYS cc_start: 0.8869 (tptt) cc_final: 0.8242 (tttm) REVERT: F 26 LEU cc_start: 0.7582 (mt) cc_final: 0.7220 (pp) REVERT: F 39 GLU cc_start: 0.7026 (OUTLIER) cc_final: 0.6808 (mp0) REVERT: F 89 LYS cc_start: 0.7385 (mmmt) cc_final: 0.7117 (mmmt) REVERT: F 96 GLU cc_start: 0.7620 (pp20) cc_final: 0.7177 (pp20) REVERT: F 97 LEU cc_start: 0.8182 (tt) cc_final: 0.7923 (tp) REVERT: F 109 GLU cc_start: 0.7847 (pm20) cc_final: 0.7646 (pm20) REVERT: F 118 ARG cc_start: 0.7399 (ttm170) cc_final: 0.7147 (mtm180) REVERT: F 146 ARG cc_start: 0.7017 (ptm160) cc_final: 0.6601 (ptm160) REVERT: F 150 GLN cc_start: 0.7104 (mm-40) cc_final: 0.6670 (mm110) REVERT: F 155 LEU cc_start: 0.8599 (OUTLIER) cc_final: 0.8180 (mt) REVERT: F 156 LYS cc_start: 0.8308 (ttpp) cc_final: 0.7453 (ttmm) REVERT: F 157 MET cc_start: 0.8119 (ttp) cc_final: 0.7765 (ttp) REVERT: F 160 ASN cc_start: 0.8230 (m-40) cc_final: 0.7978 (m-40) REVERT: F 165 PRO cc_start: 0.8787 (Cg_endo) cc_final: 0.8482 (Cg_exo) REVERT: F 171 MET cc_start: 0.7170 (mmm) cc_final: 0.6735 (mmm) REVERT: F 175 LYS cc_start: 0.7961 (ptmt) cc_final: 0.7562 (ptpt) REVERT: F 191 GLN cc_start: 0.6256 (mp10) cc_final: 0.5939 (mp-120) REVERT: F 194 LEU cc_start: 0.5928 (OUTLIER) cc_final: 0.4725 (mm) REVERT: F 230 LEU cc_start: 0.7995 (mp) cc_final: 0.7539 (mt) REVERT: F 233 LYS cc_start: 0.8048 (pttm) cc_final: 0.7475 (mtmm) REVERT: F 235 TYR cc_start: 0.6841 (t80) cc_final: 0.6301 (t80) REVERT: F 237 PHE cc_start: 0.7510 (t80) cc_final: 0.6874 (t80) REVERT: F 255 GLU cc_start: 0.7888 (tt0) cc_final: 0.7658 (tt0) REVERT: F 271 PHE cc_start: 0.7552 (t80) cc_final: 0.7297 (t80) REVERT: F 298 MET cc_start: 0.7845 (mmm) cc_final: 0.7615 (mmm) REVERT: F 308 TRP cc_start: 0.7475 (m100) cc_final: 0.7145 (m-10) REVERT: F 311 TYR cc_start: 0.7191 (t80) cc_final: 0.6984 (t80) REVERT: G 11 ARG cc_start: 0.7683 (OUTLIER) cc_final: 0.7290 (tmt-80) REVERT: G 29 MET cc_start: 0.6604 (OUTLIER) cc_final: 0.6286 (ptp) REVERT: G 60 LYS cc_start: 0.8016 (mmmt) cc_final: 0.7339 (tptp) REVERT: G 61 LYS cc_start: 0.8274 (tppt) cc_final: 0.7396 (tppt) REVERT: G 141 GLU cc_start: 0.6909 (tp30) cc_final: 0.6459 (tp30) REVERT: G 157 MET cc_start: 0.7817 (ttp) cc_final: 0.7068 (ttp) REVERT: G 161 LYS cc_start: 0.7461 (mtmm) cc_final: 0.7127 (mtmm) REVERT: G 184 LEU cc_start: 0.5746 (OUTLIER) cc_final: 0.4754 (tt) REVERT: G 210 LEU cc_start: 0.7453 (OUTLIER) cc_final: 0.7032 (mp) REVERT: G 214 ASP cc_start: 0.7330 (m-30) cc_final: 0.6867 (m-30) REVERT: G 233 LYS cc_start: 0.7377 (OUTLIER) cc_final: 0.7038 (pttm) REVERT: G 263 THR cc_start: 0.6671 (t) cc_final: 0.6297 (m) REVERT: G 265 THR cc_start: 0.6691 (OUTLIER) cc_final: 0.6458 (p) REVERT: G 274 LYS cc_start: 0.7858 (mttt) cc_final: 0.7411 (mttt) REVERT: G 275 LEU cc_start: 0.7703 (OUTLIER) cc_final: 0.7205 (mp) REVERT: G 285 LYS cc_start: 0.8849 (tptt) cc_final: 0.8469 (mmtt) REVERT: G 288 PHE cc_start: 0.6647 (m-80) cc_final: 0.6129 (m-10) REVERT: G 297 ASP cc_start: 0.4880 (OUTLIER) cc_final: 0.4561 (p0) REVERT: H 11 ARG cc_start: 0.7733 (OUTLIER) cc_final: 0.7425 (tmt-80) REVERT: H 39 GLU cc_start: 0.6224 (OUTLIER) cc_final: 0.5888 (mp0) REVERT: H 60 LYS cc_start: 0.8664 (mmmt) cc_final: 0.8273 (mtmm) REVERT: H 101 MET cc_start: 0.4624 (ppp) cc_final: 0.4196 (ppp) REVERT: H 117 LYS cc_start: 0.8466 (OUTLIER) cc_final: 0.8244 (tmtt) REVERT: H 118 ARG cc_start: 0.8105 (ttm170) cc_final: 0.7671 (ttm170) REVERT: H 128 VAL cc_start: 0.7096 (t) cc_final: 0.6223 (m) REVERT: H 137 GLN cc_start: 0.6431 (pm20) cc_final: 0.5619 (pm20) REVERT: H 153 ASN cc_start: 0.8226 (m-40) cc_final: 0.7739 (m-40) REVERT: H 168 ILE cc_start: 0.6637 (mm) cc_final: 0.5411 (mm) REVERT: H 171 MET cc_start: 0.7139 (mmm) cc_final: 0.6900 (mmm) REVERT: H 248 LEU cc_start: 0.7128 (OUTLIER) cc_final: 0.6669 (mp) REVERT: H 266 GLU cc_start: 0.4049 (OUTLIER) cc_final: 0.3455 (tp30) REVERT: I 55 LYS cc_start: 0.8014 (mtmm) cc_final: 0.7594 (mttp) REVERT: I 61 LYS cc_start: 0.8207 (tppt) cc_final: 0.7654 (tppt) REVERT: I 82 ILE cc_start: 0.6262 (mm) cc_final: 0.6022 (mm) REVERT: I 100 GLU cc_start: 0.7741 (OUTLIER) cc_final: 0.7393 (tm-30) REVERT: I 101 MET cc_start: 0.6229 (ppp) cc_final: 0.5835 (ppp) REVERT: I 112 LEU cc_start: 0.7343 (tp) cc_final: 0.7110 (tt) REVERT: I 138 HIS cc_start: 0.5534 (m170) cc_final: 0.5222 (m170) REVERT: I 153 ASN cc_start: 0.7992 (m-40) cc_final: 0.7614 (m-40) REVERT: I 156 LYS cc_start: 0.8557 (ttpp) cc_final: 0.8241 (ttpp) REVERT: I 161 LYS cc_start: 0.8302 (mtmm) cc_final: 0.7755 (ttmm) REVERT: I 169 PHE cc_start: 0.6904 (m-80) cc_final: 0.6548 (m-80) REVERT: I 171 MET cc_start: 0.7466 (mmm) cc_final: 0.7098 (mmm) REVERT: I 175 LYS cc_start: 0.7568 (ptmt) cc_final: 0.7363 (ptmt) REVERT: I 179 GLN cc_start: 0.8577 (mt0) cc_final: 0.7998 (mt0) REVERT: I 208 THR cc_start: 0.5564 (OUTLIER) cc_final: 0.5156 (p) REVERT: I 211 GLU cc_start: 0.7855 (OUTLIER) cc_final: 0.7484 (pp20) REVERT: I 237 PHE cc_start: 0.7626 (t80) cc_final: 0.7363 (t80) REVERT: I 241 ASN cc_start: 0.7590 (t0) cc_final: 0.7075 (t0) REVERT: I 247 ASN cc_start: 0.7571 (t0) cc_final: 0.7245 (t0) REVERT: I 248 LEU cc_start: 0.8113 (OUTLIER) cc_final: 0.7864 (tp) REVERT: I 271 PHE cc_start: 0.7514 (t80) cc_final: 0.6792 (t80) REVERT: I 284 TRP cc_start: 0.6700 (t60) cc_final: 0.6253 (t60) REVERT: J 45 MET cc_start: 0.5727 (ttt) cc_final: 0.5453 (ttm) REVERT: J 60 LYS cc_start: 0.8334 (mmmt) cc_final: 0.7375 (mmmm) REVERT: J 62 TYR cc_start: 0.7848 (t80) cc_final: 0.7610 (t80) REVERT: J 83 GLU cc_start: 0.6848 (pm20) cc_final: 0.6033 (pm20) REVERT: J 84 LEU cc_start: 0.8267 (mt) cc_final: 0.7677 (mt) REVERT: J 89 LYS cc_start: 0.8419 (mmmt) cc_final: 0.7880 (ttmm) REVERT: J 107 LEU cc_start: 0.6743 (pt) cc_final: 0.5151 (pt) REVERT: J 118 ARG cc_start: 0.7795 (ttm170) cc_final: 0.7383 (ttm170) REVERT: J 122 LEU cc_start: 0.8720 (mp) cc_final: 0.8481 (mt) REVERT: J 141 GLU cc_start: 0.6354 (tt0) cc_final: 0.6042 (tt0) REVERT: J 151 VAL cc_start: 0.8821 (m) cc_final: 0.8533 (t) REVERT: J 156 LYS cc_start: 0.8190 (ttpp) cc_final: 0.7510 (ttmm) REVERT: J 157 MET cc_start: 0.7495 (ttp) cc_final: 0.7068 (ttp) REVERT: J 158 ILE cc_start: 0.8400 (tp) cc_final: 0.7907 (tt) REVERT: J 160 ASN cc_start: 0.8011 (m110) cc_final: 0.7792 (m110) REVERT: J 161 LYS cc_start: 0.8599 (mtmm) cc_final: 0.7777 (mtmm) REVERT: J 175 LYS cc_start: 0.7927 (ptmt) cc_final: 0.7661 (ptmm) REVERT: J 181 ASN cc_start: 0.8356 (t0) cc_final: 0.7992 (t0) REVERT: J 184 LEU cc_start: 0.8338 (mt) cc_final: 0.7494 (mm) REVERT: J 187 ARG cc_start: 0.7475 (mtt90) cc_final: 0.7220 (mtt90) REVERT: J 207 LYS cc_start: 0.8693 (mmtm) cc_final: 0.8333 (mmtm) REVERT: J 211 GLU cc_start: 0.7447 (OUTLIER) cc_final: 0.6975 (pp20) REVERT: J 255 GLU cc_start: 0.7055 (mt-10) cc_final: 0.6713 (mt-10) REVERT: J 266 GLU cc_start: 0.6313 (OUTLIER) cc_final: 0.5172 (tp30) REVERT: J 269 PHE cc_start: 0.6232 (t80) cc_final: 0.5953 (t80) REVERT: J 271 PHE cc_start: 0.7168 (t80) cc_final: 0.6933 (t80) REVERT: J 274 LYS cc_start: 0.8533 (mttt) cc_final: 0.8094 (mttp) REVERT: K 16 PHE cc_start: 0.7551 (t80) cc_final: 0.7302 (t80) REVERT: K 22 VAL cc_start: 0.8146 (t) cc_final: 0.7870 (p) REVERT: K 24 LYS cc_start: 0.8372 (tttt) cc_final: 0.8155 (ttmm) REVERT: K 26 LEU cc_start: 0.8779 (mt) cc_final: 0.8261 (mt) REVERT: K 37 ASP cc_start: 0.7345 (p0) cc_final: 0.6323 (p0) REVERT: K 39 GLU cc_start: 0.5874 (OUTLIER) cc_final: 0.5460 (mm-30) REVERT: K 46 MET cc_start: 0.7465 (tpt) cc_final: 0.7247 (tpt) REVERT: K 60 LYS cc_start: 0.8288 (mmmt) cc_final: 0.7765 (mmmt) REVERT: K 62 TYR cc_start: 0.8101 (t80) cc_final: 0.7765 (t80) REVERT: K 81 HIS cc_start: 0.6592 (t70) cc_final: 0.5215 (t70) REVERT: K 86 ASP cc_start: 0.7160 (t70) cc_final: 0.6666 (t70) REVERT: K 87 ASN cc_start: 0.7179 (m110) cc_final: 0.6755 (m-40) REVERT: K 89 LYS cc_start: 0.8516 (mmmt) cc_final: 0.8071 (mmtm) REVERT: K 98 LEU cc_start: 0.8082 (tp) cc_final: 0.7775 (tt) REVERT: K 117 LYS cc_start: 0.8041 (tmtt) cc_final: 0.7013 (tmtt) REVERT: K 118 ARG cc_start: 0.7548 (ttm170) cc_final: 0.7032 (ttm170) REVERT: K 119 LEU cc_start: 0.8326 (tp) cc_final: 0.8116 (tp) REVERT: K 121 GLU cc_start: 0.7645 (mm-30) cc_final: 0.6999 (mp0) REVERT: K 122 LEU cc_start: 0.9090 (mt) cc_final: 0.8700 (tt) REVERT: K 133 ILE cc_start: 0.8226 (mt) cc_final: 0.7886 (mm) REVERT: K 135 GLU cc_start: 0.6713 (mm-30) cc_final: 0.5777 (mm-30) REVERT: K 141 GLU cc_start: 0.7090 (tm-30) cc_final: 0.6772 (tt0) REVERT: K 150 GLN cc_start: 0.8415 (mp10) cc_final: 0.8170 (mp10) REVERT: K 155 LEU cc_start: 0.7665 (OUTLIER) cc_final: 0.7345 (tt) REVERT: K 156 LYS cc_start: 0.8628 (ttmm) cc_final: 0.8096 (ttmm) REVERT: K 157 MET cc_start: 0.7862 (ttp) cc_final: 0.7546 (ttp) REVERT: K 175 LYS cc_start: 0.7906 (ptmt) cc_final: 0.7070 (ptmm) REVERT: K 178 LEU cc_start: 0.8476 (OUTLIER) cc_final: 0.8218 (mt) REVERT: K 179 GLN cc_start: 0.7600 (mp10) cc_final: 0.7218 (mp10) REVERT: K 187 ARG cc_start: 0.7303 (tpp80) cc_final: 0.7074 (ttm170) REVERT: K 266 GLU cc_start: 0.5584 (OUTLIER) cc_final: 0.5269 (tp30) REVERT: K 285 LYS cc_start: 0.8109 (tptt) cc_final: 0.7798 (tptm) REVERT: K 293 GLU cc_start: 0.6773 (pm20) cc_final: 0.6415 (pp20) REVERT: K 297 ASP cc_start: 0.7988 (t0) cc_final: 0.7499 (t0) REVERT: L 16 PHE cc_start: 0.7597 (t80) cc_final: 0.7389 (t80) REVERT: L 23 ARG cc_start: 0.7489 (mtm110) cc_final: 0.7253 (mtm110) REVERT: L 28 TYR cc_start: 0.8231 (m-10) cc_final: 0.8005 (m-10) REVERT: L 55 LYS cc_start: 0.8164 (mtmm) cc_final: 0.7781 (mttp) REVERT: L 60 LYS cc_start: 0.8620 (mmmt) cc_final: 0.8183 (mmmt) REVERT: L 62 TYR cc_start: 0.8019 (t80) cc_final: 0.7241 (t80) REVERT: L 64 ASN cc_start: 0.7990 (t0) cc_final: 0.7751 (t0) REVERT: L 98 LEU cc_start: 0.8566 (tp) cc_final: 0.8091 (tp) REVERT: L 100 GLU cc_start: 0.7215 (OUTLIER) cc_final: 0.5751 (tt0) REVERT: L 118 ARG cc_start: 0.7390 (ttm170) cc_final: 0.6875 (mtm180) REVERT: L 131 ILE cc_start: 0.7278 (OUTLIER) cc_final: 0.6736 (pt) REVERT: L 137 GLN cc_start: 0.8641 (pm20) cc_final: 0.8290 (pm20) REVERT: L 146 ARG cc_start: 0.7662 (ptm-80) cc_final: 0.7349 (ptm-80) REVERT: L 151 VAL cc_start: 0.8250 (m) cc_final: 0.8023 (p) REVERT: L 156 LYS cc_start: 0.7933 (ttpp) cc_final: 0.7442 (ttmm) REVERT: L 161 LYS cc_start: 0.7454 (mtmm) cc_final: 0.6946 (mtmm) REVERT: L 168 ILE cc_start: 0.8355 (mm) cc_final: 0.8044 (mt) REVERT: L 175 LYS cc_start: 0.7952 (ptmt) cc_final: 0.7609 (ptpp) REVERT: L 194 LEU cc_start: 0.7446 (OUTLIER) cc_final: 0.6586 (mt) REVERT: L 203 ARG cc_start: 0.3779 (OUTLIER) cc_final: 0.3514 (mmp80) REVERT: L 208 THR cc_start: 0.6574 (OUTLIER) cc_final: 0.5303 (p) REVERT: L 212 TYR cc_start: 0.7412 (m-10) cc_final: 0.7143 (m-10) REVERT: L 235 TYR cc_start: 0.7128 (t80) cc_final: 0.6537 (t80) REVERT: M 28 TYR cc_start: 0.7461 (m-10) cc_final: 0.6400 (m-10) REVERT: M 29 MET cc_start: 0.6911 (OUTLIER) cc_final: 0.5995 (ptt) REVERT: M 39 GLU cc_start: 0.4431 (OUTLIER) cc_final: 0.4226 (mp0) REVERT: M 48 TYR cc_start: 0.5307 (m-80) cc_final: 0.4988 (m-80) REVERT: M 55 LYS cc_start: 0.8156 (mtmt) cc_final: 0.7839 (mttp) REVERT: M 60 LYS cc_start: 0.8532 (mmmt) cc_final: 0.7792 (mttm) REVERT: M 61 LYS cc_start: 0.8210 (tppt) cc_final: 0.7765 (tppt) REVERT: M 62 TYR cc_start: 0.8176 (t80) cc_final: 0.7848 (t80) REVERT: M 84 LEU cc_start: 0.7752 (mt) cc_final: 0.7360 (mt) REVERT: M 95 ARG cc_start: 0.8058 (ptt180) cc_final: 0.7518 (ttp-110) REVERT: M 101 MET cc_start: 0.6181 (ppp) cc_final: 0.5954 (ppp) REVERT: M 136 PHE cc_start: 0.7538 (t80) cc_final: 0.6983 (t80) REVERT: M 153 ASN cc_start: 0.6864 (m-40) cc_final: 0.5702 (m-40) REVERT: M 154 TRP cc_start: 0.7617 (t60) cc_final: 0.7213 (t60) REVERT: M 176 VAL cc_start: 0.8435 (m) cc_final: 0.8105 (t) REVERT: M 178 LEU cc_start: 0.8461 (OUTLIER) cc_final: 0.8231 (mp) REVERT: M 194 LEU cc_start: 0.8208 (OUTLIER) cc_final: 0.7611 (mp) REVERT: M 203 ARG cc_start: 0.3792 (OUTLIER) cc_final: 0.3510 (mmp80) REVERT: M 208 THR cc_start: 0.7468 (OUTLIER) cc_final: 0.5640 (t) REVERT: M 211 GLU cc_start: 0.7858 (OUTLIER) cc_final: 0.6424 (pp20) REVERT: M 212 TYR cc_start: 0.6712 (m-10) cc_final: 0.5975 (m-80) REVERT: M 215 LYS cc_start: 0.8399 (OUTLIER) cc_final: 0.8107 (pttt) REVERT: M 241 ASN cc_start: 0.7384 (t0) cc_final: 0.6633 (t0) REVERT: M 242 MET cc_start: 0.7556 (tpp) cc_final: 0.7310 (tpp) REVERT: M 245 LEU cc_start: 0.8201 (tt) cc_final: 0.7671 (pp) REVERT: M 248 LEU cc_start: 0.8556 (OUTLIER) cc_final: 0.7575 (tp) REVERT: M 255 GLU cc_start: 0.6745 (mt-10) cc_final: 0.6227 (tt0) REVERT: M 271 PHE cc_start: 0.7158 (t80) cc_final: 0.6546 (t80) REVERT: M 275 LEU cc_start: 0.8711 (OUTLIER) cc_final: 0.8209 (mt) REVERT: M 280 LYS cc_start: 0.7985 (OUTLIER) cc_final: 0.7629 (mmtm) REVERT: M 285 LYS cc_start: 0.8777 (tptt) cc_final: 0.8330 (mptt) REVERT: N 41 GLU cc_start: 0.5949 (OUTLIER) cc_final: 0.5706 (tp30) REVERT: N 60 LYS cc_start: 0.7599 (mmmt) cc_final: 0.7350 (mmmt) REVERT: N 150 GLN cc_start: 0.6927 (pm20) cc_final: 0.5444 (pp30) REVERT: N 212 TYR cc_start: 0.8045 (m-10) cc_final: 0.7785 (m-80) REVERT: N 213 LEU cc_start: 0.8774 (tt) cc_final: 0.8436 (tt) REVERT: N 235 TYR cc_start: 0.3906 (t80) cc_final: 0.3586 (t80) REVERT: N 237 PHE cc_start: 0.6238 (t80) cc_final: 0.5678 (t80) REVERT: N 242 MET cc_start: 0.6233 (tmm) cc_final: 0.5806 (tmm) REVERT: N 243 ARG cc_start: 0.7665 (mtp85) cc_final: 0.7257 (mmm-85) REVERT: N 271 PHE cc_start: 0.7271 (t80) cc_final: 0.6907 (t80) REVERT: N 275 LEU cc_start: 0.8016 (mp) cc_final: 0.7302 (mp) REVERT: N 280 LYS cc_start: 0.8586 (mmmm) cc_final: 0.8365 (mmmt) outliers start: 419 outliers final: 198 residues processed: 1648 average time/residue: 0.2597 time to fit residues: 661.7321 Evaluate side-chains 1576 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 270 poor density : 1306 time to evaluate : 1.389 ------------------------------------------------------------------------------- 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 A residue 269 PHE 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 211 GLU 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 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 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 248 LEU Chi-restraints excluded: chain E residue 253 SER 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 11 ARG Chi-restraints excluded: chain F residue 29 MET Chi-restraints excluded: chain F residue 39 GLU Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 116 THR 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 220 GLU Chi-restraints excluded: chain F residue 231 GLN Chi-restraints excluded: chain F residue 248 LEU Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain F residue 289 GLU Chi-restraints excluded: chain F residue 300 ARG Chi-restraints excluded: chain G residue 11 ARG Chi-restraints excluded: chain G residue 29 MET Chi-restraints excluded: chain G residue 64 ASN Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 100 GLU Chi-restraints excluded: chain G residue 105 LEU Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 121 GLU Chi-restraints excluded: chain G residue 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 138 HIS 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 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 131 ILE 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 228 GLU 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 123 ILE 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: 7.9990 chunk 123 optimal weight: 0.6980 chunk 355 optimal weight: 6.9990 chunk 38 optimal weight: 0.6980 chunk 386 optimal weight: 5.9990 chunk 74 optimal weight: 0.0040 chunk 128 optimal weight: 0.8980 chunk 264 optimal weight: 2.9990 chunk 245 optimal weight: 4.9990 chunk 317 optimal weight: 6.9990 chunk 298 optimal weight: 2.9990 overall best weight: 1.0594 ------------------------------------------------------------------------------- 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 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 239 GLN 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 G 286 ASN ** 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 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 185 HIS K 191 GLN L 65 GLN L 183 GLN ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 286 ASN ** M 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 185 HIS ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 286 ASN N 185 HIS Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4358 r_free = 0.4358 target = 0.171878 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3943 r_free = 0.3943 target = 0.139764 restraints weight = 71905.855| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 50)----------------| | r_work = 0.4004 r_free = 0.4004 target = 0.144486 restraints weight = 38974.772| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.4045 r_free = 0.4045 target = 0.147637 restraints weight = 24735.688| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 42)----------------| | r_work = 0.4072 r_free = 0.4072 target = 0.149734 restraints weight = 17629.062| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 43)----------------| | r_work = 0.4089 r_free = 0.4089 target = 0.151135 restraints weight = 13818.056| |-----------------------------------------------------------------------------| r_work (final): 0.4085 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6555 moved from start: 0.3490 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 37270 Z= 0.183 Angle : 0.854 12.328 50798 Z= 0.433 Chirality : 0.050 0.269 5678 Planarity : 0.006 0.100 6232 Dihedral : 18.539 107.978 6064 Min Nonbonded Distance : 2.440 Molprobity Statistics. All-atom Clashscore : 14.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.56 % Favored : 92.44 % Rotamer: Outliers : 9.41 % Allowed : 27.45 % Favored : 63.14 % 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: -2.41 (0.12), residues: 4326 helix: -0.90 (0.10), residues: 2268 sheet: -1.66 (0.27), residues: 476 loop : -2.48 (0.14), residues: 1582 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG B 33 TYR 0.025 0.002 TYR C 62 PHE 0.041 0.002 PHE E 269 TRP 0.031 0.002 TRP B 308 HIS 0.011 0.002 HIS N 185 Details of bonding type rmsd/Z covalent geometry : bond 0.00409 / 0.18 (37268) covalent geometry : angle 0.85422 / 0.43 (50798) hydrogen bonds : bond 0.04319 / 2.89 ( 1481) hydrogen bonds : angle 4.56061 / 3.21 ( 4320) Misc. bond : bond 0.00063 / 0.03 ( 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 1692 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 353 poor density : 1339 time to evaluate : 1.323 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 5 ARG cc_start: 0.7293 (mmm160) cc_final: 0.7059 (mmm160) REVERT: A 26 LEU cc_start: 0.7305 (tt) cc_final: 0.6806 (pp) REVERT: A 34 ASP cc_start: 0.6955 (m-30) cc_final: 0.6740 (m-30) REVERT: A 62 TYR cc_start: 0.7478 (t80) cc_final: 0.7093 (t80) REVERT: A 89 LYS cc_start: 0.8201 (mmmt) cc_final: 0.7710 (mmmt) REVERT: A 114 ARG cc_start: 0.7380 (mtm110) cc_final: 0.6403 (ptt-90) REVERT: A 117 LYS cc_start: 0.8395 (tmtt) cc_final: 0.8109 (tmtt) REVERT: A 141 GLU cc_start: 0.5863 (tp30) cc_final: 0.5477 (tp30) REVERT: A 153 ASN cc_start: 0.8710 (m110) cc_final: 0.8501 (m110) REVERT: A 157 MET cc_start: 0.8129 (ttp) cc_final: 0.7831 (ttp) REVERT: A 211 GLU cc_start: 0.7911 (OUTLIER) cc_final: 0.7461 (pp20) REVERT: A 212 TYR cc_start: 0.7534 (m-10) cc_final: 0.7127 (m-10) REVERT: A 234 LEU cc_start: 0.7150 (OUTLIER) cc_final: 0.6895 (mt) REVERT: B 11 ARG cc_start: 0.7430 (OUTLIER) cc_final: 0.6774 (tmt170) REVERT: B 13 LYS cc_start: 0.8695 (tptt) cc_final: 0.8339 (tptt) REVERT: B 17 VAL cc_start: 0.7167 (m) cc_final: 0.6912 (p) REVERT: B 24 LYS cc_start: 0.8209 (tttt) cc_final: 0.7901 (ttpt) REVERT: B 26 LEU cc_start: 0.7985 (mt) cc_final: 0.7756 (tp) REVERT: B 28 TYR cc_start: 0.8029 (m-10) cc_final: 0.7568 (m-10) REVERT: B 31 ARG cc_start: 0.7772 (ttt90) cc_final: 0.7367 (ttt90) REVERT: B 81 HIS cc_start: 0.7639 (OUTLIER) cc_final: 0.7315 (t-90) REVERT: B 95 ARG cc_start: 0.7523 (ttp-110) cc_final: 0.7270 (ttp-170) REVERT: B 101 MET cc_start: 0.7046 (ptt) cc_final: 0.6568 (pmm) REVERT: B 111 ASP cc_start: 0.7054 (t0) cc_final: 0.6820 (t0) REVERT: B 123 ILE cc_start: 0.8844 (tt) cc_final: 0.8588 (tp) REVERT: B 129 LYS cc_start: 0.8311 (OUTLIER) cc_final: 0.8020 (ttpp) REVERT: B 135 GLU cc_start: 0.7080 (mm-30) cc_final: 0.6401 (mm-30) REVERT: B 136 PHE cc_start: 0.7654 (t80) cc_final: 0.7315 (t80) REVERT: B 150 GLN cc_start: 0.8113 (mm-40) cc_final: 0.7765 (mm110) REVERT: B 151 VAL cc_start: 0.8544 (m) cc_final: 0.8210 (p) REVERT: B 157 MET cc_start: 0.7387 (ttp) cc_final: 0.6825 (ttp) REVERT: B 161 LYS cc_start: 0.7899 (mtmm) cc_final: 0.7094 (mtmm) REVERT: B 168 ILE cc_start: 0.7883 (mm) cc_final: 0.7537 (mt) REVERT: B 171 MET cc_start: 0.6862 (mmm) cc_final: 0.6518 (mmm) REVERT: B 181 ASN cc_start: 0.7884 (t0) cc_final: 0.6927 (t0) REVERT: B 185 HIS cc_start: 0.7472 (t70) cc_final: 0.6988 (t70) REVERT: B 191 GLN cc_start: 0.8083 (mp10) cc_final: 0.7765 (mp10) REVERT: B 210 LEU cc_start: 0.7779 (mt) cc_final: 0.7565 (tt) REVERT: B 248 LEU cc_start: 0.7330 (OUTLIER) cc_final: 0.6684 (pp) REVERT: B 258 ASP cc_start: 0.6936 (OUTLIER) cc_final: 0.6206 (m-30) REVERT: B 259 ASN cc_start: 0.6646 (p0) cc_final: 0.6426 (p0) REVERT: B 308 TRP cc_start: 0.6211 (m100) cc_final: 0.5972 (m100) REVERT: C 24 LYS cc_start: 0.8133 (ttpp) cc_final: 0.7826 (ttpp) REVERT: C 29 MET cc_start: 0.7051 (mtp) cc_final: 0.6754 (mtp) REVERT: C 31 ARG cc_start: 0.7953 (OUTLIER) cc_final: 0.7657 (ttm-80) REVERT: C 44 CYS cc_start: 0.7586 (m) cc_final: 0.7082 (m) REVERT: C 61 LYS cc_start: 0.8470 (tppt) cc_final: 0.8008 (tppt) REVERT: C 98 LEU cc_start: 0.8339 (tp) cc_final: 0.8071 (tp) REVERT: C 111 ASP cc_start: 0.6372 (m-30) cc_final: 0.5982 (m-30) REVERT: C 114 ARG cc_start: 0.7382 (ptp-170) cc_final: 0.6919 (ptp-170) REVERT: C 117 LYS cc_start: 0.8559 (tmtt) cc_final: 0.8327 (tmtt) REVERT: C 122 LEU cc_start: 0.8482 (mt) cc_final: 0.8123 (mt) REVERT: C 131 ILE cc_start: 0.8552 (OUTLIER) cc_final: 0.8348 (mt) REVERT: C 134 ASP cc_start: 0.6942 (m-30) cc_final: 0.6526 (m-30) REVERT: C 135 GLU cc_start: 0.7217 (mm-30) cc_final: 0.6658 (mm-30) REVERT: C 137 GLN cc_start: 0.8138 (pm20) cc_final: 0.7234 (pm20) REVERT: C 153 ASN cc_start: 0.8437 (m-40) cc_final: 0.7082 (m110) REVERT: C 156 LYS cc_start: 0.8164 (ttpp) cc_final: 0.7714 (ttmm) REVERT: C 178 LEU cc_start: 0.8609 (OUTLIER) cc_final: 0.8402 (mt) REVERT: C 194 LEU cc_start: 0.8164 (OUTLIER) cc_final: 0.7796 (tt) REVERT: C 199 TYR cc_start: 0.4391 (p90) cc_final: 0.4072 (p90) REVERT: C 211 GLU cc_start: 0.7134 (OUTLIER) cc_final: 0.6746 (pp20) REVERT: C 241 ASN cc_start: 0.7374 (t0) cc_final: 0.7156 (t0) REVERT: C 251 GLN cc_start: 0.8288 (mm-40) cc_final: 0.7882 (mm110) REVERT: C 275 LEU cc_start: 0.7401 (OUTLIER) cc_final: 0.7041 (mt) REVERT: C 286 ASN cc_start: 0.6072 (t0) cc_final: 0.5871 (t0) REVERT: D 8 ARG cc_start: 0.8010 (ptp-110) cc_final: 0.7492 (ptp-110) REVERT: D 13 LYS cc_start: 0.7875 (tptt) cc_final: 0.7580 (tptt) REVERT: D 29 MET cc_start: 0.7058 (OUTLIER) cc_final: 0.6741 (mmp) REVERT: D 33 ARG cc_start: 0.8033 (ttp-110) cc_final: 0.7789 (ttp-110) REVERT: D 36 SER cc_start: 0.8536 (m) cc_final: 0.7783 (p) REVERT: D 37 ASP cc_start: 0.7246 (p0) cc_final: 0.6920 (p0) REVERT: D 60 LYS cc_start: 0.8168 (mmmt) cc_final: 0.7787 (mtpp) REVERT: D 61 LYS cc_start: 0.8406 (tppt) cc_final: 0.7781 (tppt) REVERT: D 64 ASN cc_start: 0.8571 (OUTLIER) cc_final: 0.8266 (t0) REVERT: D 95 ARG cc_start: 0.8384 (ptp90) cc_final: 0.7966 (ptp-170) REVERT: D 96 GLU cc_start: 0.7981 (pp20) cc_final: 0.7266 (tm-30) REVERT: D 111 ASP cc_start: 0.5909 (m-30) cc_final: 0.5694 (m-30) REVERT: D 114 ARG cc_start: 0.7572 (ptp-170) cc_final: 0.7097 (ptp-170) REVERT: D 117 LYS cc_start: 0.8258 (tmtt) cc_final: 0.7136 (tmtt) REVERT: D 121 GLU cc_start: 0.7552 (mm-30) cc_final: 0.7227 (mm-30) REVERT: D 150 GLN cc_start: 0.8170 (mp10) cc_final: 0.7955 (mp10) REVERT: D 157 MET cc_start: 0.7577 (ttp) cc_final: 0.7320 (tmm) REVERT: D 159 LEU cc_start: 0.8309 (tp) cc_final: 0.8073 (tt) REVERT: D 173 TYR cc_start: 0.8042 (p90) cc_final: 0.7573 (p90) REVERT: D 178 LEU cc_start: 0.8066 (mt) cc_final: 0.7842 (mm) REVERT: D 183 GLN cc_start: 0.8287 (mt0) cc_final: 0.8052 (mt0) REVERT: D 191 GLN cc_start: 0.7521 (mp10) cc_final: 0.6899 (mp10) REVERT: D 234 LEU cc_start: 0.6748 (tt) cc_final: 0.6301 (mp) REVERT: D 237 PHE cc_start: 0.7194 (t80) cc_final: 0.6723 (t80) REVERT: D 250 TYR cc_start: 0.7732 (t80) cc_final: 0.7460 (t80) REVERT: D 258 ASP cc_start: 0.6890 (OUTLIER) cc_final: 0.6473 (m-30) REVERT: D 261 HIS cc_start: 0.6147 (m90) cc_final: 0.5647 (m-70) REVERT: D 265 THR cc_start: 0.6442 (OUTLIER) cc_final: 0.5943 (p) REVERT: D 275 LEU cc_start: 0.7825 (OUTLIER) cc_final: 0.7380 (tt) REVERT: D 279 ASP cc_start: 0.5681 (t0) cc_final: 0.5416 (t0) REVERT: D 308 TRP cc_start: 0.7587 (m100) cc_final: 0.6675 (m100) REVERT: E 23 ARG cc_start: 0.7626 (ptt-90) cc_final: 0.7162 (ptt-90) REVERT: E 31 ARG cc_start: 0.8330 (ttt90) cc_final: 0.8127 (mtp-110) REVERT: E 37 ASP cc_start: 0.5915 (p0) cc_final: 0.5362 (p0) REVERT: E 39 GLU cc_start: 0.6072 (OUTLIER) cc_final: 0.5441 (mp0) REVERT: E 41 GLU cc_start: 0.7234 (OUTLIER) cc_final: 0.6897 (tp30) REVERT: E 60 LYS cc_start: 0.8342 (mttm) cc_final: 0.7930 (mmtm) REVERT: E 61 LYS cc_start: 0.8211 (tppt) cc_final: 0.7758 (tppt) REVERT: E 83 GLU cc_start: 0.6774 (pm20) cc_final: 0.6437 (pm20) REVERT: E 118 ARG cc_start: 0.7673 (ttm170) cc_final: 0.7107 (mtp85) REVERT: E 146 ARG cc_start: 0.7422 (ptm160) cc_final: 0.6993 (ttt90) REVERT: E 149 THR cc_start: 0.6834 (p) cc_final: 0.6614 (p) REVERT: E 153 ASN cc_start: 0.8416 (m-40) cc_final: 0.8193 (m-40) REVERT: E 156 LYS cc_start: 0.8187 (ttpp) cc_final: 0.7737 (ttpp) REVERT: E 157 MET cc_start: 0.7894 (ttp) cc_final: 0.7646 (ttp) REVERT: E 160 ASN cc_start: 0.7941 (m-40) cc_final: 0.7720 (m110) REVERT: E 175 LYS cc_start: 0.8368 (ptmt) cc_final: 0.7850 (ttpp) REVERT: E 176 VAL cc_start: 0.8063 (m) cc_final: 0.7643 (p) REVERT: E 187 ARG cc_start: 0.7508 (mtt-85) cc_final: 0.7117 (mtt180) REVERT: E 191 GLN cc_start: 0.6992 (mt0) cc_final: 0.6602 (mt0) REVERT: E 210 LEU cc_start: 0.8345 (mt) cc_final: 0.7748 (mt) REVERT: E 211 GLU cc_start: 0.7602 (OUTLIER) cc_final: 0.6826 (pp20) REVERT: E 212 TYR cc_start: 0.7598 (m-10) cc_final: 0.6954 (m-80) REVERT: E 233 LYS cc_start: 0.7508 (OUTLIER) cc_final: 0.7099 (pttm) REVERT: E 241 ASN cc_start: 0.7618 (t0) cc_final: 0.6723 (m110) REVERT: E 251 GLN cc_start: 0.8855 (mm-40) cc_final: 0.8550 (mm-40) REVERT: E 268 ASP cc_start: 0.6654 (p0) cc_final: 0.6410 (p0) REVERT: E 277 SER cc_start: 0.7989 (p) cc_final: 0.7630 (p) REVERT: E 282 ASN cc_start: 0.7393 (p0) cc_final: 0.6977 (p0) REVERT: F 8 ARG cc_start: 0.8198 (ttm-80) cc_final: 0.7903 (mmm-85) REVERT: F 13 LYS cc_start: 0.8822 (tptt) cc_final: 0.8278 (tttm) REVERT: F 23 ARG cc_start: 0.8072 (mtm110) cc_final: 0.7370 (mtt90) REVERT: F 26 LEU cc_start: 0.7617 (mt) cc_final: 0.7286 (pp) REVERT: F 29 MET cc_start: 0.7001 (OUTLIER) cc_final: 0.6593 (mtp) REVERT: F 45 MET cc_start: 0.7296 (ttm) cc_final: 0.7087 (ptp) REVERT: F 89 LYS cc_start: 0.7412 (mmmt) cc_final: 0.7152 (mmmt) REVERT: F 95 ARG cc_start: 0.8375 (ptt180) cc_final: 0.7815 (mtp-110) REVERT: F 96 GLU cc_start: 0.7597 (pp20) cc_final: 0.7261 (pp20) REVERT: F 146 ARG cc_start: 0.6978 (ptm160) cc_final: 0.6570 (ptm160) REVERT: F 150 GLN cc_start: 0.7255 (mm-40) cc_final: 0.6663 (mp10) REVERT: F 153 ASN cc_start: 0.8158 (m-40) cc_final: 0.7702 (m-40) REVERT: F 155 LEU cc_start: 0.8622 (OUTLIER) cc_final: 0.8285 (mt) REVERT: F 156 LYS cc_start: 0.8373 (ttpp) cc_final: 0.7516 (ttmm) REVERT: F 157 MET cc_start: 0.8137 (ttp) cc_final: 0.7819 (ttp) REVERT: F 160 ASN cc_start: 0.8201 (m-40) cc_final: 0.7841 (m-40) REVERT: F 165 PRO cc_start: 0.8738 (Cg_endo) cc_final: 0.8510 (Cg_exo) REVERT: F 171 MET cc_start: 0.7146 (mmm) cc_final: 0.6634 (mmm) REVERT: F 175 LYS cc_start: 0.8163 (ptmt) cc_final: 0.7319 (ptpp) REVERT: F 191 GLN cc_start: 0.6332 (mp10) cc_final: 0.5872 (mp10) REVERT: F 214 ASP cc_start: 0.7790 (m-30) cc_final: 0.6563 (t0) REVERT: F 230 LEU cc_start: 0.8127 (mp) cc_final: 0.7795 (tp) REVERT: F 237 PHE cc_start: 0.7530 (t80) cc_final: 0.6877 (t80) REVERT: F 255 GLU cc_start: 0.8072 (tt0) cc_final: 0.7784 (tt0) REVERT: F 271 PHE cc_start: 0.7595 (t80) cc_final: 0.7271 (t80) REVERT: F 298 MET cc_start: 0.7933 (mmm) cc_final: 0.7678 (mmm) REVERT: F 308 TRP cc_start: 0.7442 (m100) cc_final: 0.7217 (m-10) REVERT: G 14 ARG cc_start: 0.7673 (ptp-170) cc_final: 0.7438 (mpp-170) REVERT: G 23 ARG cc_start: 0.7756 (mtm110) cc_final: 0.7542 (mtm110) REVERT: G 29 MET cc_start: 0.6819 (mtp) cc_final: 0.6398 (mtp) REVERT: G 60 LYS cc_start: 0.8101 (mmmt) cc_final: 0.7378 (tptp) REVERT: G 61 LYS cc_start: 0.8251 (tppt) cc_final: 0.7288 (tppt) REVERT: G 121 GLU cc_start: 0.5773 (OUTLIER) cc_final: 0.5295 (pp20) REVERT: G 134 ASP cc_start: 0.5688 (m-30) cc_final: 0.5376 (m-30) REVERT: G 141 GLU cc_start: 0.6741 (tp30) cc_final: 0.6410 (tp30) REVERT: G 157 MET cc_start: 0.7756 (ttp) cc_final: 0.6946 (ttp) REVERT: G 161 LYS cc_start: 0.7598 (mtmm) cc_final: 0.7281 (mtmm) REVERT: G 171 MET cc_start: 0.7327 (mmm) cc_final: 0.6722 (tmm) REVERT: G 184 LEU cc_start: 0.5827 (OUTLIER) cc_final: 0.4872 (tp) REVERT: G 206 PHE cc_start: 0.6709 (p90) cc_final: 0.6402 (p90) REVERT: G 210 LEU cc_start: 0.8010 (mt) cc_final: 0.6590 (tp) REVERT: G 211 GLU cc_start: 0.8224 (tm-30) cc_final: 0.7903 (mp0) REVERT: G 214 ASP cc_start: 0.7404 (m-30) cc_final: 0.7012 (m-30) REVERT: G 230 LEU cc_start: 0.6184 (mp) cc_final: 0.5818 (tt) REVERT: G 233 LYS cc_start: 0.7417 (OUTLIER) cc_final: 0.7092 (pttm) REVERT: G 263 THR cc_start: 0.6825 (t) cc_final: 0.6466 (m) REVERT: G 274 LYS cc_start: 0.7934 (mttt) cc_final: 0.7361 (mtmt) REVERT: G 275 LEU cc_start: 0.7676 (OUTLIER) cc_final: 0.7285 (mp) REVERT: G 285 LYS cc_start: 0.8884 (tptt) cc_final: 0.8669 (tptt) REVERT: H 39 GLU cc_start: 0.6339 (OUTLIER) cc_final: 0.5959 (mp0) REVERT: H 47 VAL cc_start: 0.6711 (OUTLIER) cc_final: 0.6447 (m) REVERT: H 60 LYS cc_start: 0.8693 (mmmt) cc_final: 0.7883 (mmmm) REVERT: H 101 MET cc_start: 0.4713 (ppp) cc_final: 0.4189 (ppp) REVERT: H 107 LEU cc_start: 0.6237 (OUTLIER) cc_final: 0.5666 (tt) REVERT: H 117 LYS cc_start: 0.8452 (OUTLIER) cc_final: 0.7896 (tmtt) REVERT: H 118 ARG cc_start: 0.8064 (ttm170) cc_final: 0.7101 (ttm170) REVERT: H 121 GLU cc_start: 0.6524 (OUTLIER) cc_final: 0.6322 (pp20) REVERT: H 128 VAL cc_start: 0.7254 (t) cc_final: 0.6351 (m) REVERT: H 137 GLN cc_start: 0.7195 (pm20) cc_final: 0.6791 (pm20) REVERT: H 153 ASN cc_start: 0.8364 (m-40) cc_final: 0.7892 (m-40) REVERT: H 206 PHE cc_start: 0.3472 (p90) cc_final: 0.3161 (p90) REVERT: H 248 LEU cc_start: 0.7125 (OUTLIER) cc_final: 0.6617 (mp) REVERT: H 289 GLU cc_start: 0.4498 (OUTLIER) cc_final: 0.4038 (mm-30) REVERT: I 11 ARG cc_start: 0.7396 (OUTLIER) cc_final: 0.6788 (ttp-110) REVERT: I 55 LYS cc_start: 0.7881 (mtmm) cc_final: 0.7550 (mttp) REVERT: I 61 LYS cc_start: 0.8192 (tppt) cc_final: 0.7666 (tppt) REVERT: I 100 GLU cc_start: 0.7752 (OUTLIER) cc_final: 0.7202 (tm-30) REVERT: I 101 MET cc_start: 0.6579 (ppp) cc_final: 0.5645 (ppp) REVERT: I 112 LEU cc_start: 0.7705 (tp) cc_final: 0.7416 (tt) REVERT: I 122 LEU cc_start: 0.7125 (OUTLIER) cc_final: 0.6746 (tt) REVERT: I 153 ASN cc_start: 0.8000 (m-40) cc_final: 0.7741 (m-40) REVERT: I 156 LYS cc_start: 0.8569 (ttpp) cc_final: 0.8204 (ttpp) REVERT: I 161 LYS cc_start: 0.8261 (mtmm) cc_final: 0.7863 (ttmm) REVERT: I 169 PHE cc_start: 0.6729 (m-80) cc_final: 0.6383 (m-80) REVERT: I 171 MET cc_start: 0.7370 (mmm) cc_final: 0.7098 (mmm) REVERT: I 179 GLN cc_start: 0.8624 (mt0) cc_final: 0.8045 (mt0) REVERT: I 247 ASN cc_start: 0.7559 (t0) cc_final: 0.7283 (t0) REVERT: I 271 PHE cc_start: 0.7487 (t80) cc_final: 0.6742 (t80) REVERT: I 280 LYS cc_start: 0.8552 (mmtm) cc_final: 0.8211 (mmtm) REVERT: I 300 ARG cc_start: 0.6976 (ttp80) cc_final: 0.6518 (ttp80) REVERT: J 5 ARG cc_start: 0.6973 (ttt180) cc_final: 0.6684 (ptm160) REVERT: J 29 MET cc_start: 0.7419 (mtp) cc_final: 0.6752 (mtp) REVERT: J 45 MET cc_start: 0.5755 (ttt) cc_final: 0.5508 (ttm) REVERT: J 55 LYS cc_start: 0.7957 (mttp) cc_final: 0.7662 (mtmm) REVERT: J 60 LYS cc_start: 0.8168 (mmmt) cc_final: 0.7738 (mmmm) REVERT: J 62 TYR cc_start: 0.7874 (t80) cc_final: 0.7643 (t80) REVERT: J 83 GLU cc_start: 0.6434 (pm20) cc_final: 0.5822 (pm20) REVERT: J 84 LEU cc_start: 0.8304 (mt) cc_final: 0.7664 (mt) REVERT: J 89 LYS cc_start: 0.8277 (mmmt) cc_final: 0.7737 (ttmm) REVERT: J 105 LEU cc_start: 0.8317 (OUTLIER) cc_final: 0.7558 (tp) REVERT: J 117 LYS cc_start: 0.8479 (tmtt) cc_final: 0.8267 (tmtt) REVERT: J 118 ARG cc_start: 0.7799 (ttm170) cc_final: 0.7031 (ttm170) REVERT: J 119 LEU cc_start: 0.8987 (tt) cc_final: 0.8761 (tp) REVERT: J 122 LEU cc_start: 0.8643 (OUTLIER) cc_final: 0.7461 (mp) REVERT: J 145 ASN cc_start: 0.8238 (m-40) cc_final: 0.8031 (m-40) REVERT: J 151 VAL cc_start: 0.8900 (m) cc_final: 0.8579 (t) REVERT: J 156 LYS cc_start: 0.8289 (ttpp) cc_final: 0.7536 (ttmm) REVERT: J 157 MET cc_start: 0.7570 (ttp) cc_final: 0.7217 (ttp) REVERT: J 158 ILE cc_start: 0.8360 (tp) cc_final: 0.7968 (tp) REVERT: J 160 ASN cc_start: 0.8143 (m110) cc_final: 0.7851 (m110) REVERT: J 161 LYS cc_start: 0.8546 (mtmm) cc_final: 0.7784 (mtmm) REVERT: J 175 LYS cc_start: 0.8260 (ptmt) cc_final: 0.7823 (ptpt) REVERT: J 181 ASN cc_start: 0.8365 (t0) cc_final: 0.8071 (t0) REVERT: J 184 LEU cc_start: 0.8337 (mt) cc_final: 0.7698 (mm) REVERT: J 193 GLU cc_start: 0.6958 (tp30) cc_final: 0.6726 (tp30) REVERT: J 207 LYS cc_start: 0.8683 (mmtm) cc_final: 0.8427 (mmtm) REVERT: J 211 GLU cc_start: 0.7494 (OUTLIER) cc_final: 0.7246 (pp20) REVERT: J 232 LYS cc_start: 0.8523 (mmtm) cc_final: 0.8222 (mmtm) REVERT: J 255 GLU cc_start: 0.7426 (mt-10) cc_final: 0.6822 (mt-10) REVERT: J 274 LYS cc_start: 0.8681 (mttt) cc_final: 0.8291 (tptp) REVERT: J 312 LEU cc_start: 0.8374 (mt) cc_final: 0.8125 (mp) REVERT: K 22 VAL cc_start: 0.8154 (t) cc_final: 0.7862 (p) REVERT: K 26 LEU cc_start: 0.8624 (mt) cc_final: 0.8345 (mt) REVERT: K 29 MET cc_start: 0.7193 (mtp) cc_final: 0.6503 (mtp) REVERT: K 39 GLU cc_start: 0.6010 (OUTLIER) cc_final: 0.5777 (mm-30) REVERT: K 60 LYS cc_start: 0.8338 (mmmt) cc_final: 0.7839 (mmmt) REVERT: K 61 LYS cc_start: 0.8419 (tppt) cc_final: 0.8148 (tppt) REVERT: K 62 TYR cc_start: 0.8388 (t80) cc_final: 0.8035 (t80) REVERT: K 81 HIS cc_start: 0.6299 (t70) cc_final: 0.5748 (t70) REVERT: K 86 ASP cc_start: 0.7119 (t70) cc_final: 0.6838 (t70) REVERT: K 89 LYS cc_start: 0.8444 (mmmt) cc_final: 0.8151 (mmtm) REVERT: K 98 LEU cc_start: 0.8112 (tp) cc_final: 0.7858 (tt) REVERT: K 117 LYS cc_start: 0.8137 (tmtt) cc_final: 0.6965 (tmtt) REVERT: K 118 ARG cc_start: 0.7537 (ttm170) cc_final: 0.7098 (ttm170) REVERT: K 121 GLU cc_start: 0.7678 (mm-30) cc_final: 0.6664 (mp0) REVERT: K 122 LEU cc_start: 0.9074 (mt) cc_final: 0.8703 (tt) REVERT: K 133 ILE cc_start: 0.8174 (mt) cc_final: 0.7924 (mm) REVERT: K 135 GLU cc_start: 0.6476 (mm-30) cc_final: 0.5698 (mm-30) REVERT: K 141 GLU cc_start: 0.7065 (tm-30) cc_final: 0.6774 (tt0) REVERT: K 150 GLN cc_start: 0.8513 (mp10) cc_final: 0.8211 (mp10) REVERT: K 155 LEU cc_start: 0.7739 (OUTLIER) cc_final: 0.7412 (tt) REVERT: K 157 MET cc_start: 0.7666 (ttp) cc_final: 0.7412 (ttp) REVERT: K 171 MET cc_start: 0.7457 (mmm) cc_final: 0.7147 (mmm) REVERT: K 175 LYS cc_start: 0.7957 (ptmt) cc_final: 0.7431 (ptmm) REVERT: K 178 LEU cc_start: 0.8565 (OUTLIER) cc_final: 0.8231 (mt) REVERT: K 179 GLN cc_start: 0.7736 (mp10) cc_final: 0.7147 (mp10) REVERT: K 187 ARG cc_start: 0.7339 (tpp80) cc_final: 0.6926 (ttm170) REVERT: K 279 ASP cc_start: 0.7657 (p0) cc_final: 0.7206 (t0) REVERT: K 285 LYS cc_start: 0.8135 (tptt) cc_final: 0.7899 (tptm) REVERT: K 293 GLU cc_start: 0.6759 (pm20) cc_final: 0.6493 (pp20) REVERT: L 16 PHE cc_start: 0.7877 (t80) cc_final: 0.7440 (t80) REVERT: L 29 MET cc_start: 0.7717 (mtp) cc_final: 0.6042 (mtp) REVERT: L 33 ARG cc_start: 0.6831 (ttp-110) cc_final: 0.6441 (ttp-110) REVERT: L 60 LYS cc_start: 0.8719 (mmmt) cc_final: 0.8142 (mmmt) REVERT: L 62 TYR cc_start: 0.7701 (t80) cc_final: 0.6788 (t80) REVERT: L 89 LYS cc_start: 0.7207 (mmmt) cc_final: 0.6906 (mmmt) REVERT: L 98 LEU cc_start: 0.8260 (tp) cc_final: 0.8056 (tp) REVERT: L 118 ARG cc_start: 0.7401 (OUTLIER) cc_final: 0.6856 (mtm180) REVERT: L 131 ILE cc_start: 0.7398 (OUTLIER) cc_final: 0.6782 (pt) REVERT: L 137 GLN cc_start: 0.8638 (pm20) cc_final: 0.8238 (pm20) REVERT: L 146 ARG cc_start: 0.7726 (ptm-80) cc_final: 0.7250 (ptm-80) REVERT: L 156 LYS cc_start: 0.7972 (ttpp) cc_final: 0.7530 (ttmm) REVERT: L 168 ILE cc_start: 0.8245 (mm) cc_final: 0.8010 (mt) REVERT: L 175 LYS cc_start: 0.8114 (ptmt) cc_final: 0.7494 (mtmm) REVERT: L 183 GLN cc_start: 0.8034 (OUTLIER) cc_final: 0.7595 (mp10) REVERT: L 208 THR cc_start: 0.6607 (OUTLIER) cc_final: 0.4687 (p) REVERT: L 212 TYR cc_start: 0.7495 (m-10) cc_final: 0.7191 (m-80) REVERT: L 235 TYR cc_start: 0.7150 (t80) cc_final: 0.6461 (t80) REVERT: L 241 ASN cc_start: 0.8407 (t0) cc_final: 0.7872 (t0) REVERT: L 280 LYS cc_start: 0.8645 (mmtm) cc_final: 0.8430 (mmmm) REVERT: M 28 TYR cc_start: 0.7524 (m-10) cc_final: 0.6455 (m-10) REVERT: M 29 MET cc_start: 0.6878 (mtp) cc_final: 0.6490 (mtp) REVERT: M 34 ASP cc_start: 0.7325 (m-30) cc_final: 0.7015 (m-30) REVERT: M 55 LYS cc_start: 0.8121 (mtmt) cc_final: 0.7807 (mttp) REVERT: M 60 LYS cc_start: 0.8610 (mmmt) cc_final: 0.7916 (mttm) REVERT: M 61 LYS cc_start: 0.8204 (tppt) cc_final: 0.7740 (tppt) REVERT: M 84 LEU cc_start: 0.7860 (mt) cc_final: 0.7411 (mt) REVERT: M 92 ASP cc_start: 0.8233 (t0) cc_final: 0.7916 (t0) REVERT: M 95 ARG cc_start: 0.8059 (ptt180) cc_final: 0.7459 (ttp-110) REVERT: M 100 GLU cc_start: 0.8148 (OUTLIER) cc_final: 0.7624 (pp20) REVERT: M 101 MET cc_start: 0.6360 (ppp) cc_final: 0.5706 (ppp) REVERT: M 114 ARG cc_start: 0.7868 (tpt170) cc_final: 0.7628 (tpt170) REVERT: M 118 ARG cc_start: 0.8144 (OUTLIER) cc_final: 0.7497 (ttp-170) REVERT: M 136 PHE cc_start: 0.7487 (t80) cc_final: 0.6963 (t80) REVERT: M 149 THR cc_start: 0.7942 (t) cc_final: 0.7493 (t) REVERT: M 153 ASN cc_start: 0.6852 (m-40) cc_final: 0.5688 (m-40) REVERT: M 154 TRP cc_start: 0.7634 (t60) cc_final: 0.7290 (t60) REVERT: M 155 LEU cc_start: 0.8124 (OUTLIER) cc_final: 0.7869 (mt) REVERT: M 162 THR cc_start: 0.7456 (p) cc_final: 0.7252 (p) REVERT: M 171 MET cc_start: 0.7224 (mmm) cc_final: 0.6644 (tmm) REVERT: M 178 LEU cc_start: 0.8441 (OUTLIER) cc_final: 0.8241 (mp) REVERT: M 187 ARG cc_start: 0.6480 (tpp80) cc_final: 0.6227 (tpp80) REVERT: M 206 PHE cc_start: 0.7553 (t80) cc_final: 0.7333 (t80) REVERT: M 208 THR cc_start: 0.7558 (OUTLIER) cc_final: 0.6077 (t) REVERT: M 211 GLU cc_start: 0.7872 (OUTLIER) cc_final: 0.6416 (pp20) REVERT: M 212 TYR cc_start: 0.6992 (m-10) cc_final: 0.6339 (m-80) REVERT: M 215 LYS cc_start: 0.8431 (OUTLIER) cc_final: 0.8158 (pttt) REVERT: M 220 GLU cc_start: 0.6352 (OUTLIER) cc_final: 0.5992 (pm20) REVERT: M 232 LYS cc_start: 0.8042 (tttp) cc_final: 0.7836 (tttp) REVERT: M 235 TYR cc_start: 0.7011 (t80) cc_final: 0.6464 (t80) REVERT: M 241 ASN cc_start: 0.7370 (t0) cc_final: 0.6936 (t0) REVERT: M 245 LEU cc_start: 0.8225 (tt) cc_final: 0.7724 (pp) REVERT: M 248 LEU cc_start: 0.8656 (OUTLIER) cc_final: 0.7784 (tp) REVERT: M 250 TYR cc_start: 0.8150 (t80) cc_final: 0.7948 (t80) REVERT: M 255 GLU cc_start: 0.6847 (mt-10) cc_final: 0.6328 (mt-10) REVERT: M 271 PHE cc_start: 0.7256 (t80) cc_final: 0.6666 (t80) REVERT: M 275 LEU cc_start: 0.8815 (OUTLIER) cc_final: 0.8302 (mt) REVERT: M 280 LYS cc_start: 0.8019 (OUTLIER) cc_final: 0.7721 (mmtm) REVERT: M 285 LYS cc_start: 0.8874 (tptt) cc_final: 0.8429 (mptt) REVERT: N 29 MET cc_start: 0.7806 (mtp) cc_final: 0.7519 (mtp) REVERT: N 41 GLU cc_start: 0.5832 (OUTLIER) cc_final: 0.5608 (tp30) REVERT: N 45 MET cc_start: 0.7378 (mmp) cc_final: 0.6734 (mmp) REVERT: N 134 ASP cc_start: 0.5263 (OUTLIER) cc_final: 0.4709 (m-30) REVERT: N 212 TYR cc_start: 0.8060 (m-10) cc_final: 0.7810 (m-80) REVERT: N 213 LEU cc_start: 0.8756 (tt) cc_final: 0.8417 (tt) REVERT: N 232 LYS cc_start: 0.7330 (pttt) cc_final: 0.7126 (ptpt) REVERT: N 237 PHE cc_start: 0.6265 (t80) cc_final: 0.5721 (t80) REVERT: N 242 MET cc_start: 0.6528 (tmm) cc_final: 0.6132 (tmm) REVERT: N 243 ARG cc_start: 0.7800 (mtp85) cc_final: 0.7367 (mmm-85) REVERT: N 271 PHE cc_start: 0.7294 (t80) cc_final: 0.6905 (t80) outliers start: 353 outliers final: 182 residues processed: 1551 average time/residue: 0.2522 time to fit residues: 610.1216 Evaluate side-chains 1551 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 243 poor density : 1308 time to evaluate : 1.252 ------------------------------------------------------------------------------- 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 178 LEU Chi-restraints excluded: chain B residue 217 LEU Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 289 GLU Chi-restraints excluded: chain 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 51 SER 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 259 ASN 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 40 SER 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 116 THR Chi-restraints excluded: chain D residue 162 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 295 THR Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 100 GLU Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 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 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 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 289 GLU Chi-restraints excluded: chain E residue 311 TYR 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 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain G residue 11 ARG Chi-restraints excluded: chain G residue 46 MET Chi-restraints excluded: chain G residue 64 ASN Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 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 47 VAL 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 121 GLU Chi-restraints excluded: chain H residue 134 ASP 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 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 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 262 GLU Chi-restraints excluded: chain I residue 279 ASP 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 105 LEU 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 211 GLU Chi-restraints excluded: chain J residue 213 LEU Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 273 SER Chi-restraints excluded: chain J residue 289 GLU Chi-restraints excluded: chain K residue 11 ARG Chi-restraints excluded: chain K residue 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 275 LEU Chi-restraints excluded: chain K residue 310 ASP Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 45 MET Chi-restraints excluded: chain L residue 65 GLN 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 183 GLN Chi-restraints excluded: chain L residue 208 THR Chi-restraints excluded: chain L residue 211 GLU Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 228 GLU Chi-restraints excluded: chain L residue 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 100 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 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 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 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: 0.4980 chunk 50 optimal weight: 5.9990 chunk 341 optimal weight: 9.9990 chunk 75 optimal weight: 2.9990 chunk 424 optimal weight: 0.0070 chunk 108 optimal weight: 0.5980 chunk 349 optimal weight: 0.9990 chunk 232 optimal weight: 0.5980 chunk 181 optimal weight: 0.6980 chunk 220 optimal weight: 5.9990 chunk 269 optimal weight: 0.8980 overall best weight: 0.4798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 183 GLN C 222 GLN D 81 HIS ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 ** 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 138 HIS ** I 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 87 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 81 HIS ** L 150 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** L 286 ASN ** M 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 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: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4369 r_free = 0.4369 target = 0.173112 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3954 r_free = 0.3954 target = 0.140777 restraints weight = 71499.362| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.4015 r_free = 0.4015 target = 0.145451 restraints weight = 38996.469| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.4055 r_free = 0.4055 target = 0.148622 restraints weight = 24872.497| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 45)----------------| | r_work = 0.4082 r_free = 0.4082 target = 0.150768 restraints weight = 17800.646| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.4099 r_free = 0.4099 target = 0.152149 restraints weight = 13942.758| |-----------------------------------------------------------------------------| r_work (final): 0.4094 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6543 moved from start: 0.3974 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 37270 Z= 0.154 Angle : 0.828 15.219 50798 Z= 0.411 Chirality : 0.048 0.282 5678 Planarity : 0.005 0.091 6232 Dihedral : 17.463 105.316 5876 Min Nonbonded Distance : 2.463 Molprobity Statistics. All-atom Clashscore : 14.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.37 % Favored : 92.63 % Rotamer: Outliers : 8.24 % Allowed : 29.50 % Favored : 62.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.27 % 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: -2.09 (0.12), residues: 4326 helix: -0.56 (0.11), residues: 2268 sheet: -1.71 (0.27), residues: 476 loop : -2.40 (0.14), residues: 1582 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG M 33 TYR 0.045 0.002 TYR H 212 PHE 0.026 0.002 PHE F 288 TRP 0.010 0.001 TRP B 154 HIS 0.010 0.001 HIS B 81 Details of bonding type rmsd/Z covalent geometry : bond 0.00356 / 0.15 (37268) covalent geometry : angle 0.82847 / 0.41 (50798) hydrogen bonds : bond 0.03840 / 2.58 ( 1481) hydrogen bonds : angle 4.37351 / 3.09 ( 4320) Misc. bond : bond 0.00069 / 0.03 ( 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 1638 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 309 poor density : 1329 time to evaluate : 1.308 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: A 5 ARG cc_start: 0.7424 (mmm160) cc_final: 0.7058 (mmm160) REVERT: A 31 ARG cc_start: 0.7727 (OUTLIER) cc_final: 0.7481 (ttp80) REVERT: A 34 ASP cc_start: 0.6897 (m-30) cc_final: 0.6642 (m-30) REVERT: A 62 TYR cc_start: 0.7344 (t80) cc_final: 0.7096 (t80) REVERT: A 89 LYS cc_start: 0.8132 (mmmt) cc_final: 0.7717 (mmmt) REVERT: A 100 GLU cc_start: 0.7951 (OUTLIER) cc_final: 0.7129 (tt0) REVERT: A 114 ARG cc_start: 0.7402 (mtm110) cc_final: 0.7189 (mtm-85) REVERT: A 136 PHE cc_start: 0.6760 (t80) cc_final: 0.6356 (m-80) REVERT: A 153 ASN cc_start: 0.8731 (m110) cc_final: 0.8490 (m110) REVERT: A 157 MET cc_start: 0.8076 (ttp) cc_final: 0.7783 (ttp) REVERT: A 183 GLN cc_start: 0.7275 (mt0) cc_final: 0.7055 (tm-30) REVERT: A 185 HIS cc_start: 0.7332 (t70) cc_final: 0.6957 (t-170) REVERT: A 212 TYR cc_start: 0.7568 (m-10) cc_final: 0.7278 (m-10) REVERT: A 234 LEU cc_start: 0.7177 (OUTLIER) cc_final: 0.6972 (mp) REVERT: A 241 ASN cc_start: 0.7099 (t0) cc_final: 0.6856 (t0) REVERT: B 11 ARG cc_start: 0.7450 (OUTLIER) cc_final: 0.6756 (tmt170) REVERT: B 13 LYS cc_start: 0.8666 (tptt) cc_final: 0.8410 (tptt) REVERT: B 17 VAL cc_start: 0.7198 (m) cc_final: 0.6872 (p) REVERT: B 24 LYS cc_start: 0.8264 (tttt) cc_final: 0.7959 (ttpt) REVERT: B 28 TYR cc_start: 0.8008 (m-10) cc_final: 0.7593 (m-10) REVERT: B 31 ARG cc_start: 0.7680 (ttt90) cc_final: 0.7247 (ttt90) REVERT: B 80 LEU cc_start: 0.8816 (mp) cc_final: 0.7724 (tt) REVERT: B 92 ASP cc_start: 0.7759 (t0) cc_final: 0.7470 (t0) REVERT: B 117 LYS cc_start: 0.8744 (tmtt) cc_final: 0.8389 (tmtt) REVERT: B 123 ILE cc_start: 0.8845 (OUTLIER) cc_final: 0.8538 (tp) REVERT: B 129 LYS cc_start: 0.8233 (ttpp) cc_final: 0.7964 (ttpp) REVERT: B 131 ILE cc_start: 0.8619 (OUTLIER) cc_final: 0.8368 (tp) REVERT: B 135 GLU cc_start: 0.6769 (mm-30) cc_final: 0.6390 (mm-30) REVERT: B 136 PHE cc_start: 0.7609 (t80) cc_final: 0.7375 (t80) REVERT: B 150 GLN cc_start: 0.8028 (mm-40) cc_final: 0.7827 (mm-40) REVERT: B 151 VAL cc_start: 0.8484 (m) cc_final: 0.8146 (p) REVERT: B 157 MET cc_start: 0.7367 (ttp) cc_final: 0.6848 (ttp) REVERT: B 161 LYS cc_start: 0.7887 (mtmm) cc_final: 0.7085 (mtmm) REVERT: B 168 ILE cc_start: 0.7835 (mm) cc_final: 0.7600 (mt) REVERT: B 171 MET cc_start: 0.6634 (mmm) cc_final: 0.6326 (mmm) REVERT: B 181 ASN cc_start: 0.7956 (t0) cc_final: 0.7002 (t0) REVERT: B 185 HIS cc_start: 0.7437 (t70) cc_final: 0.6912 (t70) REVERT: B 191 GLN cc_start: 0.8104 (OUTLIER) cc_final: 0.7670 (mp10) REVERT: B 210 LEU cc_start: 0.7755 (mt) cc_final: 0.7486 (tt) REVERT: B 248 LEU cc_start: 0.7318 (OUTLIER) cc_final: 0.6721 (pp) REVERT: B 258 ASP cc_start: 0.6947 (OUTLIER) cc_final: 0.6243 (m-30) REVERT: C 8 ARG cc_start: 0.7816 (mtp85) cc_final: 0.7605 (mtm-85) REVERT: C 24 LYS cc_start: 0.8136 (ttpp) cc_final: 0.7884 (ttpp) REVERT: C 29 MET cc_start: 0.7263 (mtp) cc_final: 0.6948 (mtp) REVERT: C 41 GLU cc_start: 0.7102 (OUTLIER) cc_final: 0.6836 (tt0) REVERT: C 44 CYS cc_start: 0.7506 (m) cc_final: 0.7135 (m) REVERT: C 61 LYS cc_start: 0.8436 (tppt) cc_final: 0.7965 (tppt) REVERT: C 89 LYS cc_start: 0.8292 (mmmt) cc_final: 0.8052 (mmmt) REVERT: C 98 LEU cc_start: 0.8256 (tp) cc_final: 0.7934 (tp) REVERT: C 101 MET cc_start: 0.7161 (ppp) cc_final: 0.6778 (ppp) REVERT: C 117 LYS cc_start: 0.8550 (tmtt) cc_final: 0.8329 (tmtt) REVERT: C 122 LEU cc_start: 0.8560 (mt) cc_final: 0.8179 (mt) REVERT: C 129 LYS cc_start: 0.8855 (mttp) cc_final: 0.8227 (mtmm) REVERT: C 134 ASP cc_start: 0.6816 (m-30) cc_final: 0.6393 (m-30) REVERT: C 135 GLU cc_start: 0.7094 (mm-30) cc_final: 0.6606 (mm-30) REVERT: C 137 GLN cc_start: 0.8098 (pm20) cc_final: 0.7262 (pm20) REVERT: C 153 ASN cc_start: 0.8104 (m-40) cc_final: 0.7505 (m-40) REVERT: C 156 LYS cc_start: 0.8200 (ttpp) cc_final: 0.7641 (ttmm) REVERT: C 194 LEU cc_start: 0.8291 (OUTLIER) cc_final: 0.7897 (tt) REVERT: C 199 TYR cc_start: 0.4478 (p90) cc_final: 0.4161 (p90) REVERT: C 211 GLU cc_start: 0.7219 (OUTLIER) cc_final: 0.6897 (pp20) REVERT: C 241 ASN cc_start: 0.7365 (t0) cc_final: 0.7049 (t0) REVERT: C 251 GLN cc_start: 0.8256 (mm-40) cc_final: 0.7735 (mm110) REVERT: C 275 LEU cc_start: 0.7257 (OUTLIER) cc_final: 0.6774 (mt) REVERT: C 279 ASP cc_start: 0.6774 (p0) cc_final: 0.6438 (p0) REVERT: C 285 LYS cc_start: 0.7171 (OUTLIER) cc_final: 0.6909 (tptt) REVERT: C 286 ASN cc_start: 0.6230 (t0) cc_final: 0.5252 (t0) REVERT: D 8 ARG cc_start: 0.7929 (ptp-110) cc_final: 0.7413 (ptp-110) REVERT: D 29 MET cc_start: 0.7010 (OUTLIER) cc_final: 0.6612 (mmp) REVERT: D 36 SER cc_start: 0.8614 (m) cc_final: 0.7846 (p) REVERT: D 37 ASP cc_start: 0.7282 (p0) cc_final: 0.6338 (p0) REVERT: D 39 GLU cc_start: 0.6461 (OUTLIER) cc_final: 0.6151 (mp0) REVERT: D 60 LYS cc_start: 0.8069 (mmmt) cc_final: 0.7773 (mmtp) REVERT: D 61 LYS cc_start: 0.8417 (tppt) cc_final: 0.7716 (tppt) REVERT: D 62 TYR cc_start: 0.8958 (t80) cc_final: 0.8744 (t80) REVERT: D 64 ASN cc_start: 0.8636 (t0) cc_final: 0.8312 (t0) REVERT: D 89 LYS cc_start: 0.7887 (mmmt) cc_final: 0.7670 (mmmm) REVERT: D 96 GLU cc_start: 0.7941 (pp20) cc_final: 0.7345 (tm-30) REVERT: D 100 GLU cc_start: 0.7369 (tm-30) cc_final: 0.6903 (tm-30) REVERT: D 111 ASP cc_start: 0.5917 (m-30) cc_final: 0.5610 (m-30) REVERT: D 114 ARG cc_start: 0.7555 (ptp-170) cc_final: 0.7131 (ptp-170) REVERT: D 117 LYS cc_start: 0.8183 (tmtt) cc_final: 0.7906 (tmtt) REVERT: D 150 GLN cc_start: 0.8126 (mp10) cc_final: 0.7871 (mp10) REVERT: D 157 MET cc_start: 0.7497 (ttp) cc_final: 0.7289 (tmm) REVERT: D 159 LEU cc_start: 0.8292 (tp) cc_final: 0.8027 (tt) REVERT: D 173 TYR cc_start: 0.8094 (p90) cc_final: 0.7641 (p90) REVERT: D 191 GLN cc_start: 0.7495 (mp10) cc_final: 0.6805 (mp10) REVERT: D 213 LEU cc_start: 0.7753 (OUTLIER) cc_final: 0.7520 (tt) REVERT: D 237 PHE cc_start: 0.7060 (t80) cc_final: 0.6821 (t80) REVERT: D 258 ASP cc_start: 0.6841 (OUTLIER) cc_final: 0.6429 (m-30) REVERT: D 261 HIS cc_start: 0.6121 (m90) cc_final: 0.5614 (m-70) REVERT: D 265 THR cc_start: 0.6644 (OUTLIER) cc_final: 0.6205 (p) REVERT: D 275 LEU cc_start: 0.7716 (OUTLIER) cc_final: 0.7466 (tt) REVERT: D 279 ASP cc_start: 0.5664 (t0) cc_final: 0.5332 (t0) REVERT: D 308 TRP cc_start: 0.7564 (m100) cc_final: 0.6972 (m100) REVERT: E 31 ARG cc_start: 0.8289 (ttt90) cc_final: 0.8009 (mtp85) REVERT: E 41 GLU cc_start: 0.7276 (OUTLIER) cc_final: 0.6836 (tp30) REVERT: E 60 LYS cc_start: 0.8329 (mttm) cc_final: 0.7931 (mmtm) REVERT: E 61 LYS cc_start: 0.8189 (tppt) cc_final: 0.7744 (tppt) REVERT: E 83 GLU cc_start: 0.6697 (pm20) cc_final: 0.6374 (pm20) REVERT: E 118 ARG cc_start: 0.7707 (ttm170) cc_final: 0.7139 (mtp85) REVERT: E 129 LYS cc_start: 0.8302 (mmtt) cc_final: 0.8024 (mmtt) REVERT: E 141 GLU cc_start: 0.6873 (tm-30) cc_final: 0.6652 (tm-30) REVERT: E 146 ARG cc_start: 0.7473 (ptm160) cc_final: 0.6934 (ttt90) REVERT: E 149 THR cc_start: 0.6816 (p) cc_final: 0.6507 (p) REVERT: E 153 ASN cc_start: 0.8379 (m-40) cc_final: 0.8151 (m-40) REVERT: E 156 LYS cc_start: 0.8163 (ttpp) cc_final: 0.7700 (ttpp) REVERT: E 160 ASN cc_start: 0.7882 (m-40) cc_final: 0.7604 (m110) REVERT: E 161 LYS cc_start: 0.8289 (mtmm) cc_final: 0.8085 (mtmm) REVERT: E 175 LYS cc_start: 0.8332 (ptmt) cc_final: 0.7791 (ttpp) REVERT: E 176 VAL cc_start: 0.8250 (m) cc_final: 0.7827 (p) REVERT: E 183 GLN cc_start: 0.8102 (OUTLIER) cc_final: 0.7653 (mt0) REVERT: E 187 ARG cc_start: 0.7437 (mtt-85) cc_final: 0.7032 (mtt180) REVERT: E 191 GLN cc_start: 0.7013 (mt0) cc_final: 0.6599 (mt0) REVERT: E 210 LEU cc_start: 0.8364 (mt) cc_final: 0.7770 (mt) REVERT: E 211 GLU cc_start: 0.7562 (OUTLIER) cc_final: 0.6745 (pp20) REVERT: E 212 TYR cc_start: 0.7507 (m-10) cc_final: 0.6597 (m-80) REVERT: E 217 LEU cc_start: 0.7966 (OUTLIER) cc_final: 0.7610 (mp) REVERT: E 233 LYS cc_start: 0.7456 (OUTLIER) cc_final: 0.7026 (pttm) REVERT: E 251 GLN cc_start: 0.8845 (mm-40) cc_final: 0.8523 (mm-40) REVERT: E 276 THR cc_start: 0.8023 (t) cc_final: 0.7615 (m) REVERT: E 277 SER cc_start: 0.7954 (p) cc_final: 0.7601 (p) REVERT: E 282 ASN cc_start: 0.7354 (p0) cc_final: 0.6946 (p0) REVERT: F 8 ARG cc_start: 0.8149 (ttm-80) cc_final: 0.7910 (mmm-85) REVERT: F 13 LYS cc_start: 0.8831 (tptt) cc_final: 0.8379 (tptm) REVERT: F 23 ARG cc_start: 0.8098 (mtm110) cc_final: 0.7473 (mtt90) REVERT: F 26 LEU cc_start: 0.7630 (mt) cc_final: 0.7335 (pp) REVERT: F 29 MET cc_start: 0.7064 (mtp) cc_final: 0.6544 (mtp) REVERT: F 45 MET cc_start: 0.7429 (ttm) cc_final: 0.7143 (ptp) REVERT: F 89 LYS cc_start: 0.7425 (mmmt) cc_final: 0.7146 (mmmt) REVERT: F 96 GLU cc_start: 0.7646 (pp20) cc_final: 0.7339 (pp20) REVERT: F 135 GLU cc_start: 0.6816 (mm-30) cc_final: 0.5456 (mm-30) REVERT: F 150 GLN cc_start: 0.7242 (mm-40) cc_final: 0.6583 (mp10) REVERT: F 153 ASN cc_start: 0.8123 (m110) cc_final: 0.7687 (m110) REVERT: F 155 LEU cc_start: 0.8624 (OUTLIER) cc_final: 0.8306 (mt) REVERT: F 156 LYS cc_start: 0.8341 (ttpp) cc_final: 0.7525 (ttmm) REVERT: F 157 MET cc_start: 0.8162 (ttp) cc_final: 0.7854 (ttp) REVERT: F 160 ASN cc_start: 0.8209 (m-40) cc_final: 0.7936 (m-40) REVERT: F 165 PRO cc_start: 0.8667 (Cg_endo) cc_final: 0.8390 (Cg_exo) REVERT: F 171 MET cc_start: 0.7048 (mmm) cc_final: 0.6254 (mmm) REVERT: F 175 LYS cc_start: 0.8098 (ptmt) cc_final: 0.7768 (ptmt) REVERT: F 191 GLN cc_start: 0.6327 (mp10) cc_final: 0.5747 (mp10) REVERT: F 230 LEU cc_start: 0.8036 (mp) cc_final: 0.7655 (mt) REVERT: F 235 TYR cc_start: 0.7007 (t80) cc_final: 0.6756 (t80) REVERT: F 255 GLU cc_start: 0.8044 (tt0) cc_final: 0.7597 (tt0) REVERT: F 269 PHE cc_start: 0.6964 (t80) cc_final: 0.6516 (t80) REVERT: F 271 PHE cc_start: 0.7573 (t80) cc_final: 0.7199 (t80) REVERT: F 308 TRP cc_start: 0.7400 (m100) cc_final: 0.7183 (m-10) REVERT: G 29 MET cc_start: 0.6690 (mtp) cc_final: 0.6206 (mtp) REVERT: G 60 LYS cc_start: 0.8142 (mmmt) cc_final: 0.7458 (tptp) REVERT: G 61 LYS cc_start: 0.8198 (tppt) cc_final: 0.7230 (tppt) REVERT: G 121 GLU cc_start: 0.5757 (OUTLIER) cc_final: 0.5269 (pp20) REVERT: G 141 GLU cc_start: 0.6707 (tp30) cc_final: 0.6388 (tp30) REVERT: G 157 MET cc_start: 0.7770 (ttp) cc_final: 0.6991 (ttp) REVERT: G 161 LYS cc_start: 0.7626 (mtmm) cc_final: 0.7266 (mtmm) REVERT: G 171 MET cc_start: 0.7171 (mmm) cc_final: 0.6720 (tmm) REVERT: G 206 PHE cc_start: 0.6708 (p90) cc_final: 0.6427 (p90) REVERT: G 210 LEU cc_start: 0.8096 (mt) cc_final: 0.6550 (tt) REVERT: G 211 GLU cc_start: 0.8239 (tm-30) cc_final: 0.7786 (pp20) REVERT: G 214 ASP cc_start: 0.7574 (m-30) cc_final: 0.7090 (m-30) REVERT: G 241 ASN cc_start: 0.6774 (OUTLIER) cc_final: 0.6356 (p0) REVERT: G 263 THR cc_start: 0.7041 (t) cc_final: 0.6757 (m) REVERT: G 274 LYS cc_start: 0.8013 (mttt) cc_final: 0.7649 (mtmt) REVERT: G 275 LEU cc_start: 0.7663 (OUTLIER) cc_final: 0.6930 (mp) REVERT: G 285 LYS cc_start: 0.8877 (OUTLIER) cc_final: 0.8676 (tptt) REVERT: H 47 VAL cc_start: 0.6581 (OUTLIER) cc_final: 0.6300 (m) REVERT: H 60 LYS cc_start: 0.8644 (mmmt) cc_final: 0.8216 (mtmm) REVERT: H 101 MET cc_start: 0.4616 (ppp) cc_final: 0.4248 (ppp) REVERT: H 107 LEU cc_start: 0.6280 (OUTLIER) cc_final: 0.5626 (tt) REVERT: H 117 LYS cc_start: 0.8486 (tmtt) cc_final: 0.7876 (tmtt) REVERT: H 118 ARG cc_start: 0.8028 (ttm170) cc_final: 0.7049 (ttm170) REVERT: H 121 GLU cc_start: 0.6455 (OUTLIER) cc_final: 0.6250 (pp20) REVERT: H 128 VAL cc_start: 0.7245 (t) cc_final: 0.6376 (m) REVERT: H 153 ASN cc_start: 0.8270 (m-40) cc_final: 0.7852 (m-40) REVERT: H 248 LEU cc_start: 0.7108 (OUTLIER) cc_final: 0.6579 (mp) REVERT: I 31 ARG cc_start: 0.7536 (ttp-110) cc_final: 0.7128 (ttp-110) REVERT: I 55 LYS cc_start: 0.7869 (mtmm) cc_final: 0.7487 (mttp) REVERT: I 61 LYS cc_start: 0.8149 (tppt) cc_final: 0.7627 (tppt) REVERT: I 95 ARG cc_start: 0.7864 (ttp-110) cc_final: 0.6739 (ptm160) REVERT: I 100 GLU cc_start: 0.7425 (OUTLIER) cc_final: 0.6909 (tm-30) REVERT: I 101 MET cc_start: 0.6239 (ppp) cc_final: 0.5390 (ppp) REVERT: I 112 LEU cc_start: 0.7514 (tp) cc_final: 0.7308 (tt) REVERT: I 122 LEU cc_start: 0.7092 (OUTLIER) cc_final: 0.6694 (tt) REVERT: I 132 ILE cc_start: 0.7577 (mm) cc_final: 0.7139 (tp) REVERT: I 135 GLU cc_start: 0.5571 (mm-30) cc_final: 0.5140 (mm-30) REVERT: I 153 ASN cc_start: 0.7962 (m-40) cc_final: 0.7737 (m-40) REVERT: I 156 LYS cc_start: 0.8588 (ttpp) cc_final: 0.8213 (ttpp) REVERT: I 161 LYS cc_start: 0.8308 (mtmm) cc_final: 0.7827 (ttmm) REVERT: I 169 PHE cc_start: 0.6499 (m-80) cc_final: 0.6270 (m-80) REVERT: I 171 MET cc_start: 0.7335 (mmm) cc_final: 0.7081 (mmm) REVERT: I 208 THR cc_start: 0.6302 (OUTLIER) cc_final: 0.5264 (p) REVERT: I 247 ASN cc_start: 0.7546 (t0) cc_final: 0.7302 (t0) REVERT: I 258 ASP cc_start: 0.6490 (OUTLIER) cc_final: 0.6195 (m-30) REVERT: I 271 PHE cc_start: 0.7465 (t80) cc_final: 0.6716 (t80) REVERT: I 280 LYS cc_start: 0.8562 (mmtm) cc_final: 0.8242 (mmtm) REVERT: I 300 ARG cc_start: 0.6900 (ttp80) cc_final: 0.6454 (ttp80) REVERT: J 5 ARG cc_start: 0.6950 (ttt180) cc_final: 0.6634 (ptm-80) REVERT: J 29 MET cc_start: 0.7354 (mtp) cc_final: 0.6697 (mtp) REVERT: J 45 MET cc_start: 0.5788 (ttt) cc_final: 0.5557 (ttm) REVERT: J 60 LYS cc_start: 0.8143 (mmmt) cc_final: 0.7714 (mmmm) REVERT: J 62 TYR cc_start: 0.7850 (t80) cc_final: 0.7616 (t80) REVERT: J 83 GLU cc_start: 0.6268 (pm20) cc_final: 0.5840 (pm20) REVERT: J 84 LEU cc_start: 0.8286 (mt) cc_final: 0.7652 (mt) REVERT: J 89 LYS cc_start: 0.8402 (mmmt) cc_final: 0.7874 (ttmm) REVERT: J 117 LYS cc_start: 0.8457 (tmtt) cc_final: 0.8243 (tmtt) REVERT: J 118 ARG cc_start: 0.7693 (ttm170) cc_final: 0.7302 (ttm170) REVERT: J 122 LEU cc_start: 0.8649 (OUTLIER) cc_final: 0.8308 (mt) REVERT: J 151 VAL cc_start: 0.8843 (m) cc_final: 0.8521 (t) REVERT: J 156 LYS cc_start: 0.8281 (ttpp) cc_final: 0.7609 (ttmm) REVERT: J 157 MET cc_start: 0.7547 (ttp) cc_final: 0.7059 (ttp) REVERT: J 158 ILE cc_start: 0.8344 (tp) cc_final: 0.8014 (tt) REVERT: J 161 LYS cc_start: 0.8541 (mtmm) cc_final: 0.7708 (mtmm) REVERT: J 175 LYS cc_start: 0.8267 (ptmt) cc_final: 0.7902 (ptmt) REVERT: J 181 ASN cc_start: 0.8332 (t0) cc_final: 0.8097 (t0) REVERT: J 184 LEU cc_start: 0.8317 (mt) cc_final: 0.7690 (mm) REVERT: J 193 GLU cc_start: 0.6888 (tp30) cc_final: 0.6630 (tp30) REVERT: J 232 LYS cc_start: 0.8447 (mmtm) cc_final: 0.8110 (mmtm) REVERT: J 271 PHE cc_start: 0.7333 (t80) cc_final: 0.6618 (t80) REVERT: J 274 LYS cc_start: 0.8658 (mttt) cc_final: 0.8081 (mttp) REVERT: K 11 ARG cc_start: 0.7111 (OUTLIER) cc_final: 0.6834 (tmm-80) REVERT: K 22 VAL cc_start: 0.8125 (t) cc_final: 0.7858 (p) REVERT: K 26 LEU cc_start: 0.8657 (mt) cc_final: 0.8216 (mt) REVERT: K 29 MET cc_start: 0.7153 (mtp) cc_final: 0.6469 (mtp) REVERT: K 60 LYS cc_start: 0.8316 (mmmt) cc_final: 0.7807 (mmmt) REVERT: K 61 LYS cc_start: 0.8402 (tppt) cc_final: 0.7994 (tppt) REVERT: K 62 TYR cc_start: 0.8353 (t80) cc_final: 0.7956 (t80) REVERT: K 86 ASP cc_start: 0.7176 (t70) cc_final: 0.6881 (t70) REVERT: K 89 LYS cc_start: 0.8494 (mmmt) cc_final: 0.8153 (mmtm) REVERT: K 98 LEU cc_start: 0.8177 (tp) cc_final: 0.7800 (tt) REVERT: K 117 LYS cc_start: 0.8186 (tmtt) cc_final: 0.7535 (tmtt) REVERT: K 118 ARG cc_start: 0.7490 (ttm170) cc_final: 0.7028 (ttm170) REVERT: K 121 GLU cc_start: 0.7656 (mm-30) cc_final: 0.6935 (mp0) REVERT: K 122 LEU cc_start: 0.9059 (OUTLIER) cc_final: 0.8688 (tt) REVERT: K 135 GLU cc_start: 0.6335 (mm-30) cc_final: 0.5645 (mm-30) REVERT: K 150 GLN cc_start: 0.8483 (mp10) cc_final: 0.8190 (mp10) REVERT: K 156 LYS cc_start: 0.8315 (tttp) cc_final: 0.7835 (tttt) REVERT: K 157 MET cc_start: 0.7621 (ttp) cc_final: 0.7315 (ttp) REVERT: K 171 MET cc_start: 0.7388 (mmm) cc_final: 0.7172 (mmm) REVERT: K 173 TYR cc_start: 0.8429 (p90) cc_final: 0.7978 (p90) REVERT: K 178 LEU cc_start: 0.8535 (OUTLIER) cc_final: 0.8297 (mt) REVERT: K 185 HIS cc_start: 0.7734 (t-90) cc_final: 0.6735 (t-170) REVERT: K 231 GLN cc_start: 0.6778 (OUTLIER) cc_final: 0.6554 (mt0) REVERT: K 237 PHE cc_start: 0.6444 (t80) cc_final: 0.6211 (t80) REVERT: K 243 ARG cc_start: 0.7642 (ttm170) cc_final: 0.7245 (ttm-80) REVERT: K 285 LYS cc_start: 0.8031 (tptt) cc_final: 0.7818 (tptm) REVERT: L 16 PHE cc_start: 0.7670 (t80) cc_final: 0.7206 (t80) REVERT: L 29 MET cc_start: 0.7871 (mtp) cc_final: 0.6481 (mtp) REVERT: L 33 ARG cc_start: 0.6819 (ttp-110) cc_final: 0.6265 (ttp-110) REVERT: L 55 LYS cc_start: 0.8132 (mtmm) cc_final: 0.7830 (mtmt) REVERT: L 60 LYS cc_start: 0.8563 (mmmt) cc_final: 0.8131 (mmmt) REVERT: L 62 TYR cc_start: 0.7762 (t80) cc_final: 0.7042 (t80) REVERT: L 65 GLN cc_start: 0.8259 (pp30) cc_final: 0.7850 (pp30) REVERT: L 89 LYS cc_start: 0.7052 (mmmt) cc_final: 0.6752 (mmmt) REVERT: L 118 ARG cc_start: 0.7365 (OUTLIER) cc_final: 0.6828 (mtm180) REVERT: L 131 ILE cc_start: 0.7470 (OUTLIER) cc_final: 0.6915 (pt) REVERT: L 137 GLN cc_start: 0.8206 (pm20) cc_final: 0.7978 (pm20) REVERT: L 156 LYS cc_start: 0.7943 (ttpp) cc_final: 0.7471 (ttmm) REVERT: L 157 MET cc_start: 0.7819 (tmm) cc_final: 0.7405 (ptm) REVERT: L 175 LYS cc_start: 0.8099 (ptmt) cc_final: 0.7628 (ptpp) REVERT: L 235 TYR cc_start: 0.7080 (t80) cc_final: 0.6439 (t80) REVERT: L 241 ASN cc_start: 0.8286 (t0) cc_final: 0.7774 (t0) REVERT: L 248 LEU cc_start: 0.8182 (OUTLIER) cc_final: 0.7808 (pp) REVERT: L 279 ASP cc_start: 0.7101 (p0) cc_final: 0.6161 (t0) REVERT: M 28 TYR cc_start: 0.7774 (m-10) cc_final: 0.6689 (m-10) REVERT: M 29 MET cc_start: 0.6782 (mtp) cc_final: 0.6399 (mtp) REVERT: M 55 LYS cc_start: 0.8126 (mtmt) cc_final: 0.7814 (mttp) REVERT: M 61 LYS cc_start: 0.8205 (tppt) cc_final: 0.7738 (tppt) REVERT: M 62 TYR cc_start: 0.7931 (t80) cc_final: 0.7680 (t80) REVERT: M 84 LEU cc_start: 0.7733 (mt) cc_final: 0.7230 (mt) REVERT: M 95 ARG cc_start: 0.7996 (ptt180) cc_final: 0.7392 (ttp-110) REVERT: M 101 MET cc_start: 0.6429 (ppp) cc_final: 0.5843 (ppp) REVERT: M 114 ARG cc_start: 0.7792 (tpt170) cc_final: 0.7465 (tpt170) REVERT: M 118 ARG cc_start: 0.8018 (OUTLIER) cc_final: 0.7429 (ttp-170) REVERT: M 133 ILE cc_start: 0.8761 (OUTLIER) cc_final: 0.7786 (mp) REVERT: M 136 PHE cc_start: 0.7452 (t80) cc_final: 0.6942 (t80) REVERT: M 154 TRP cc_start: 0.7626 (t60) cc_final: 0.7290 (t60) REVERT: M 169 PHE cc_start: 0.6895 (m-80) cc_final: 0.6682 (m-10) REVERT: M 171 MET cc_start: 0.7240 (mmm) cc_final: 0.6933 (tmm) REVERT: M 178 LEU cc_start: 0.8463 (OUTLIER) cc_final: 0.8127 (mp) REVERT: M 206 PHE cc_start: 0.7545 (t80) cc_final: 0.7160 (t80) REVERT: M 208 THR cc_start: 0.7525 (OUTLIER) cc_final: 0.6041 (t) REVERT: M 210 LEU cc_start: 0.8530 (mt) cc_final: 0.7907 (mt) REVERT: M 212 TYR cc_start: 0.6965 (m-10) cc_final: 0.6622 (m-80) REVERT: M 215 LYS cc_start: 0.8519 (OUTLIER) cc_final: 0.8283 (pttp) REVERT: M 220 GLU cc_start: 0.6216 (OUTLIER) cc_final: 0.5840 (pm20) REVERT: M 232 LYS cc_start: 0.8003 (tttp) cc_final: 0.7786 (tttp) REVERT: M 235 TYR cc_start: 0.7022 (t80) cc_final: 0.6497 (t80) REVERT: M 241 ASN cc_start: 0.7176 (t0) cc_final: 0.6874 (t0) REVERT: M 245 LEU cc_start: 0.8239 (tt) cc_final: 0.7746 (pp) REVERT: M 248 LEU cc_start: 0.8648 (OUTLIER) cc_final: 0.7807 (tp) REVERT: M 255 GLU cc_start: 0.6775 (mt-10) cc_final: 0.6425 (mt-10) REVERT: M 271 PHE cc_start: 0.7287 (t80) cc_final: 0.6783 (t80) REVERT: M 274 LYS cc_start: 0.8593 (mttt) cc_final: 0.8049 (mmmt) REVERT: M 275 LEU cc_start: 0.8720 (OUTLIER) cc_final: 0.8204 (mt) REVERT: M 285 LYS cc_start: 0.8847 (OUTLIER) cc_final: 0.8393 (mmtt) REVERT: N 29 MET cc_start: 0.7525 (mtp) cc_final: 0.7241 (mtp) REVERT: N 41 GLU cc_start: 0.5920 (OUTLIER) cc_final: 0.5581 (tp30) REVERT: N 45 MET cc_start: 0.7359 (mmp) cc_final: 0.7081 (mmp) REVERT: N 89 LYS cc_start: 0.7474 (mmmt) cc_final: 0.7193 (mmmt) REVERT: N 95 ARG cc_start: 0.8050 (mtm110) cc_final: 0.7808 (ttm110) REVERT: N 212 TYR cc_start: 0.8003 (m-10) cc_final: 0.7755 (m-80) REVERT: N 217 LEU cc_start: 0.6154 (OUTLIER) cc_final: 0.5706 (tt) REVERT: N 237 PHE cc_start: 0.6161 (t80) cc_final: 0.5660 (t80) REVERT: N 242 MET cc_start: 0.6480 (tmm) cc_final: 0.6127 (tmm) REVERT: N 243 ARG cc_start: 0.7817 (mtp85) cc_final: 0.7450 (mmm-85) REVERT: N 271 PHE cc_start: 0.7248 (t80) cc_final: 0.6813 (t80) outliers start: 309 outliers final: 181 residues processed: 1495 average time/residue: 0.2588 time to fit residues: 600.2703 Evaluate side-chains 1524 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 238 poor density : 1286 time to evaluate : 1.421 ------------------------------------------------------------------------------- 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 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 6 GLU 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 131 ILE Chi-restraints excluded: chain B residue 147 VAL Chi-restraints excluded: chain B residue 173 TYR 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 269 PHE 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 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 259 ASN 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 24 LYS 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 155 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 275 LEU 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 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 183 GLN Chi-restraints excluded: chain E residue 189 SER Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 211 GLU Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 228 GLU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 262 GLU Chi-restraints excluded: chain E residue 265 THR Chi-restraints excluded: chain E residue 275 LEU Chi-restraints excluded: chain E residue 289 GLU 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 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 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 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 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 121 GLU Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 147 VAL 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 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 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 208 THR 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 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 208 THR 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 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 178 LEU 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 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 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 249 ILE 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 82 ILE Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 105 LEU Chi-restraints excluded: chain N residue 147 VAL Chi-restraints excluded: chain N residue 158 ILE Chi-restraints excluded: chain N residue 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 248 LEU Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 265 THR Chi-restraints excluded: chain N residue 275 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 214 optimal weight: 0.3980 chunk 88 optimal weight: 5.9990 chunk 46 optimal weight: 1.9990 chunk 253 optimal weight: 1.9990 chunk 302 optimal weight: 7.9990 chunk 349 optimal weight: 0.8980 chunk 176 optimal weight: 0.9980 chunk 156 optimal weight: 0.8980 chunk 417 optimal weight: 0.8980 chunk 97 optimal weight: 2.9990 chunk 75 optimal weight: 0.7980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 138 HIS B 81 HIS B 183 GLN ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 64 ASN C 150 GLN C 222 GLN ** 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 145 ASN J 160 ASN ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 65 GLN M 81 HIS M 191 GLN ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 200 GLN N 314 HIS Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4362 r_free = 0.4362 target = 0.172207 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3937 r_free = 0.3937 target = 0.139303 restraints weight = 71473.629| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3996 r_free = 0.3996 target = 0.143871 restraints weight = 39308.134| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.4037 r_free = 0.4037 target = 0.147049 restraints weight = 25372.582| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 42)----------------| | r_work = 0.4063 r_free = 0.4063 target = 0.149158 restraints weight = 18195.879| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.4082 r_free = 0.4082 target = 0.150637 restraints weight = 14297.816| |-----------------------------------------------------------------------------| r_work (final): 0.4081 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6574 moved from start: 0.4313 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 37270 Z= 0.155 Angle : 0.806 15.511 50798 Z= 0.399 Chirality : 0.047 0.239 5678 Planarity : 0.005 0.074 6232 Dihedral : 16.846 101.310 5817 Min Nonbonded Distance : 2.431 Molprobity Statistics. All-atom Clashscore : 14.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.51 % Favored : 92.49 % Rotamer: Outliers : 7.60 % Allowed : 31.48 % Favored : 60.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.19 % 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: -1.87 (0.13), residues: 4326 helix: -0.36 (0.11), residues: 2282 sheet: -1.77 (0.26), residues: 476 loop : -2.27 (0.14), residues: 1568 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.016 0.001 ARG B 8 TYR 0.046 0.002 TYR H 212 PHE 0.027 0.002 PHE I 169 TRP 0.011 0.001 TRP B 154 HIS 0.008 0.001 HIS G 185 Details of bonding type rmsd/Z covalent geometry : bond 0.00357 / 0.15 (37268) covalent geometry : angle 0.80637 / 0.40 (50798) hydrogen bonds : bond 0.03731 / 2.50 ( 1481) hydrogen bonds : angle 4.28587 / 3.04 ( 4320) Misc. bond : bond 0.00056 / 0.03 ( 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 1618 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 285 poor density : 1333 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: A 5 ARG cc_start: 0.7688 (mmm160) cc_final: 0.7254 (mmm160) REVERT: A 31 ARG cc_start: 0.7761 (OUTLIER) cc_final: 0.7448 (ttp80) REVERT: A 34 ASP cc_start: 0.6920 (m-30) cc_final: 0.6700 (m-30) REVERT: A 62 TYR cc_start: 0.7325 (t80) cc_final: 0.7118 (t80) REVERT: A 82 ILE cc_start: 0.7081 (OUTLIER) cc_final: 0.5902 (mm) REVERT: A 89 LYS cc_start: 0.8132 (mmmt) cc_final: 0.7732 (mmmt) REVERT: A 100 GLU cc_start: 0.7889 (OUTLIER) cc_final: 0.7197 (tt0) REVERT: A 117 LYS cc_start: 0.8436 (tmtt) cc_final: 0.8190 (tmtt) REVERT: A 136 PHE cc_start: 0.6820 (t80) cc_final: 0.6378 (m-80) REVERT: A 141 GLU cc_start: 0.6121 (tp30) cc_final: 0.5770 (tp30) REVERT: A 153 ASN cc_start: 0.8773 (m110) cc_final: 0.8372 (m110) REVERT: A 154 TRP cc_start: 0.8357 (t60) cc_final: 0.8070 (t60) REVERT: A 157 MET cc_start: 0.8118 (ttp) cc_final: 0.7822 (ttp) REVERT: A 185 HIS cc_start: 0.7295 (t70) cc_final: 0.6904 (t-170) REVERT: A 212 TYR cc_start: 0.7594 (m-10) cc_final: 0.7317 (m-10) REVERT: A 234 LEU cc_start: 0.7184 (OUTLIER) cc_final: 0.6982 (mp) REVERT: A 241 ASN cc_start: 0.7178 (t0) cc_final: 0.6893 (t0) REVERT: B 11 ARG cc_start: 0.7448 (OUTLIER) cc_final: 0.6755 (tmt170) REVERT: B 13 LYS cc_start: 0.8625 (tptt) cc_final: 0.8292 (tptt) REVERT: B 17 VAL cc_start: 0.7167 (m) cc_final: 0.6814 (p) REVERT: B 24 LYS cc_start: 0.8297 (tttt) cc_final: 0.7970 (ttpt) REVERT: B 28 TYR cc_start: 0.8049 (m-10) cc_final: 0.7511 (m-10) REVERT: B 31 ARG cc_start: 0.7734 (ttt90) cc_final: 0.7247 (ttt90) REVERT: B 41 GLU cc_start: 0.7674 (tp30) cc_final: 0.7458 (tp30) REVERT: B 80 LEU cc_start: 0.8692 (mp) cc_final: 0.7737 (tt) REVERT: B 92 ASP cc_start: 0.7906 (t0) cc_final: 0.7440 (t0) REVERT: B 95 ARG cc_start: 0.7619 (ttp-110) cc_final: 0.7129 (ttp-170) REVERT: B 98 LEU cc_start: 0.7001 (tp) cc_final: 0.5993 (tp) REVERT: B 101 MET cc_start: 0.7034 (ptt) cc_final: 0.6683 (pmm) REVERT: B 110 THR cc_start: 0.8588 (p) cc_final: 0.8252 (p) REVERT: B 111 ASP cc_start: 0.8070 (p0) cc_final: 0.7619 (p0) REVERT: B 123 ILE cc_start: 0.8928 (OUTLIER) cc_final: 0.8670 (tp) REVERT: B 129 LYS cc_start: 0.8250 (ttpp) cc_final: 0.7946 (ttpp) REVERT: B 131 ILE cc_start: 0.8641 (OUTLIER) cc_final: 0.8220 (tp) REVERT: B 132 ILE cc_start: 0.8699 (mp) cc_final: 0.8465 (mm) REVERT: B 135 GLU cc_start: 0.6792 (mm-30) cc_final: 0.6274 (mm-30) REVERT: B 136 PHE cc_start: 0.7665 (t80) cc_final: 0.7435 (t80) REVERT: B 151 VAL cc_start: 0.8537 (m) cc_final: 0.8199 (p) REVERT: B 157 MET cc_start: 0.7409 (ttp) cc_final: 0.6924 (ttp) REVERT: B 161 LYS cc_start: 0.7912 (mtmm) cc_final: 0.7066 (mtmm) REVERT: B 168 ILE cc_start: 0.7831 (mm) cc_final: 0.7557 (mt) REVERT: B 171 MET cc_start: 0.6702 (mmm) cc_final: 0.6375 (mmm) REVERT: B 181 ASN cc_start: 0.8112 (t0) cc_final: 0.7235 (t0) REVERT: B 185 HIS cc_start: 0.7534 (t70) cc_final: 0.7007 (t70) REVERT: B 191 GLN cc_start: 0.7985 (mp10) cc_final: 0.7702 (mp10) REVERT: B 210 LEU cc_start: 0.7747 (mt) cc_final: 0.7438 (tt) REVERT: B 248 LEU cc_start: 0.7332 (OUTLIER) cc_final: 0.6957 (tp) REVERT: B 258 ASP cc_start: 0.6746 (OUTLIER) cc_final: 0.6343 (m-30) REVERT: B 271 PHE cc_start: 0.7568 (t80) cc_final: 0.7084 (t80) REVERT: C 8 ARG cc_start: 0.7880 (mtp85) cc_final: 0.7555 (ptp-170) REVERT: C 24 LYS cc_start: 0.8143 (ttpp) cc_final: 0.7885 (ttpp) REVERT: C 29 MET cc_start: 0.7406 (mtp) cc_final: 0.7041 (mtp) REVERT: C 33 ARG cc_start: 0.7579 (ptm160) cc_final: 0.7076 (ptm160) REVERT: C 41 GLU cc_start: 0.7077 (OUTLIER) cc_final: 0.6811 (tt0) REVERT: C 44 CYS cc_start: 0.7456 (m) cc_final: 0.7251 (m) REVERT: C 61 LYS cc_start: 0.8436 (tppt) cc_final: 0.7954 (tppt) REVERT: C 95 ARG cc_start: 0.8316 (mtm110) cc_final: 0.8026 (ttp-110) REVERT: C 98 LEU cc_start: 0.8308 (tp) cc_final: 0.8003 (tp) REVERT: C 101 MET cc_start: 0.7182 (ppp) cc_final: 0.6753 (ppp) REVERT: C 122 LEU cc_start: 0.8717 (mt) cc_final: 0.8352 (mt) REVERT: C 129 LYS cc_start: 0.8783 (mttp) cc_final: 0.7462 (mtmm) REVERT: C 134 ASP cc_start: 0.6824 (m-30) cc_final: 0.6400 (m-30) REVERT: C 135 GLU cc_start: 0.7081 (mm-30) cc_final: 0.6548 (mm-30) REVERT: C 153 ASN cc_start: 0.8438 (m-40) cc_final: 0.7920 (m110) REVERT: C 194 LEU cc_start: 0.8154 (OUTLIER) cc_final: 0.7791 (tt) REVERT: C 211 GLU cc_start: 0.7192 (OUTLIER) cc_final: 0.6874 (pp20) REVERT: C 241 ASN cc_start: 0.7422 (t0) cc_final: 0.7097 (t0) REVERT: C 251 GLN cc_start: 0.8168 (mm-40) cc_final: 0.7594 (mm110) REVERT: C 273 SER cc_start: 0.8187 (m) cc_final: 0.7821 (t) REVERT: C 279 ASP cc_start: 0.6824 (p0) cc_final: 0.6482 (p0) REVERT: D 29 MET cc_start: 0.7030 (OUTLIER) cc_final: 0.6597 (mmp) REVERT: D 31 ARG cc_start: 0.7499 (ttt90) cc_final: 0.7146 (ttp80) REVERT: D 36 SER cc_start: 0.8646 (m) cc_final: 0.7855 (p) REVERT: D 37 ASP cc_start: 0.7299 (p0) cc_final: 0.6959 (p0) REVERT: D 60 LYS cc_start: 0.8102 (mmmt) cc_final: 0.7805 (mmtp) REVERT: D 61 LYS cc_start: 0.8444 (tppt) cc_final: 0.7653 (tppt) REVERT: D 64 ASN cc_start: 0.8640 (t0) cc_final: 0.8342 (t0) REVERT: D 96 GLU cc_start: 0.7992 (pp20) cc_final: 0.7512 (tm-30) REVERT: D 114 ARG cc_start: 0.7630 (ptp-170) cc_final: 0.7056 (ptp-170) REVERT: D 117 LYS cc_start: 0.8387 (tmtt) cc_final: 0.7918 (tmtt) REVERT: D 121 GLU cc_start: 0.6992 (pp20) cc_final: 0.6693 (pp20) REVERT: D 150 GLN cc_start: 0.8216 (mp10) cc_final: 0.7990 (mp10) REVERT: D 159 LEU cc_start: 0.8300 (tp) cc_final: 0.8091 (tt) REVERT: D 173 TYR cc_start: 0.8125 (p90) cc_final: 0.7698 (p90) REVERT: D 181 ASN cc_start: 0.8104 (t0) cc_final: 0.7878 (t0) REVERT: D 183 GLN cc_start: 0.8135 (mt0) cc_final: 0.7807 (mt0) REVERT: D 191 GLN cc_start: 0.7511 (mp10) cc_final: 0.6820 (mp10) REVERT: D 213 LEU cc_start: 0.7857 (OUTLIER) cc_final: 0.7558 (tt) REVERT: D 237 PHE cc_start: 0.7106 (t80) cc_final: 0.6807 (t80) REVERT: D 258 ASP cc_start: 0.6884 (OUTLIER) cc_final: 0.6454 (m-30) REVERT: D 261 HIS cc_start: 0.6137 (m90) cc_final: 0.5580 (m-70) REVERT: D 265 THR cc_start: 0.6680 (OUTLIER) cc_final: 0.6284 (p) REVERT: D 275 LEU cc_start: 0.7697 (mt) cc_final: 0.7459 (mp) REVERT: D 279 ASP cc_start: 0.5609 (t0) cc_final: 0.5301 (t0) REVERT: D 296 GLU cc_start: 0.7091 (OUTLIER) cc_final: 0.6760 (tm-30) REVERT: D 308 TRP cc_start: 0.7670 (m100) cc_final: 0.7211 (m100) REVERT: D 309 GLU cc_start: 0.6710 (pm20) cc_final: 0.6475 (pm20) REVERT: E 31 ARG cc_start: 0.8363 (ttt90) cc_final: 0.8115 (mtp85) REVERT: E 60 LYS cc_start: 0.8348 (mttm) cc_final: 0.7824 (mmtm) REVERT: E 61 LYS cc_start: 0.8223 (tppt) cc_final: 0.7883 (tppt) REVERT: E 86 ASP cc_start: 0.6066 (t70) cc_final: 0.5796 (t70) REVERT: E 89 LYS cc_start: 0.7736 (mmmm) cc_final: 0.7480 (mmmm) REVERT: E 118 ARG cc_start: 0.7777 (ttm170) cc_final: 0.7286 (ttm-80) REVERT: E 129 LYS cc_start: 0.8354 (mmtt) cc_final: 0.8035 (mmtt) REVERT: E 146 ARG cc_start: 0.7548 (ptm160) cc_final: 0.7150 (ptm-80) REVERT: E 149 THR cc_start: 0.6939 (p) cc_final: 0.6641 (p) REVERT: E 153 ASN cc_start: 0.8342 (m-40) cc_final: 0.8119 (m-40) REVERT: E 156 LYS cc_start: 0.8146 (ttpp) cc_final: 0.7715 (ttpp) REVERT: E 160 ASN cc_start: 0.7891 (m-40) cc_final: 0.7372 (m110) REVERT: E 175 LYS cc_start: 0.8354 (ptmt) cc_final: 0.7785 (ttpp) REVERT: E 176 VAL cc_start: 0.8326 (m) cc_final: 0.7933 (p) REVERT: E 191 GLN cc_start: 0.7058 (mt0) cc_final: 0.6571 (mt0) REVERT: E 207 LYS cc_start: 0.7882 (mttm) cc_final: 0.7644 (mttp) REVERT: E 210 LEU cc_start: 0.8387 (mt) cc_final: 0.7825 (mt) REVERT: E 211 GLU cc_start: 0.7626 (OUTLIER) cc_final: 0.6806 (pp20) REVERT: E 212 TYR cc_start: 0.7521 (m-10) cc_final: 0.6715 (m-80) REVERT: E 217 LEU cc_start: 0.7913 (OUTLIER) cc_final: 0.7559 (mp) REVERT: E 233 LYS cc_start: 0.7454 (OUTLIER) cc_final: 0.7048 (pttm) REVERT: E 251 GLN cc_start: 0.8852 (mm-40) cc_final: 0.8562 (mm-40) REVERT: E 255 GLU cc_start: 0.7445 (mt-10) cc_final: 0.7154 (mm-30) REVERT: E 276 THR cc_start: 0.7886 (t) cc_final: 0.7551 (m) REVERT: E 277 SER cc_start: 0.7971 (p) cc_final: 0.7600 (p) REVERT: E 282 ASN cc_start: 0.7398 (p0) cc_final: 0.6964 (p0) REVERT: F 8 ARG cc_start: 0.8220 (ttm-80) cc_final: 0.7996 (mtp180) REVERT: F 13 LYS cc_start: 0.8832 (tptt) cc_final: 0.8290 (tptm) REVERT: F 23 ARG cc_start: 0.8132 (mtm110) cc_final: 0.7514 (mtt90) REVERT: F 26 LEU cc_start: 0.7695 (mt) cc_final: 0.7378 (pp) REVERT: F 29 MET cc_start: 0.7132 (mtp) cc_final: 0.6645 (mtp) REVERT: F 39 GLU cc_start: 0.6573 (mp0) cc_final: 0.6359 (mp0) REVERT: F 45 MET cc_start: 0.7511 (ttm) cc_final: 0.7156 (ptp) REVERT: F 89 LYS cc_start: 0.7458 (mmmt) cc_final: 0.7167 (mmmt) REVERT: F 96 GLU cc_start: 0.7660 (pp20) cc_final: 0.7323 (pp20) REVERT: F 109 GLU cc_start: 0.8088 (pm20) cc_final: 0.7609 (pm20) REVERT: F 135 GLU cc_start: 0.6704 (mm-30) cc_final: 0.6072 (mm-30) REVERT: F 150 GLN cc_start: 0.7291 (mm-40) cc_final: 0.6583 (mm110) REVERT: F 153 ASN cc_start: 0.8168 (m110) cc_final: 0.7742 (m110) REVERT: F 155 LEU cc_start: 0.8639 (OUTLIER) cc_final: 0.8365 (mt) REVERT: F 156 LYS cc_start: 0.8310 (ttpp) cc_final: 0.7485 (ttmm) REVERT: F 160 ASN cc_start: 0.8256 (m-40) cc_final: 0.7927 (m-40) REVERT: F 171 MET cc_start: 0.6969 (mmm) cc_final: 0.6158 (mmm) REVERT: F 175 LYS cc_start: 0.8053 (ptmt) cc_final: 0.7584 (ptmt) REVERT: F 191 GLN cc_start: 0.6266 (mp10) cc_final: 0.5845 (mp-120) REVERT: F 233 LYS cc_start: 0.7886 (pttm) cc_final: 0.7636 (mtmm) REVERT: F 255 GLU cc_start: 0.8118 (tt0) cc_final: 0.7501 (tt0) REVERT: F 269 PHE cc_start: 0.7110 (t80) cc_final: 0.6687 (t80) REVERT: F 271 PHE cc_start: 0.7654 (t80) cc_final: 0.7299 (t80) REVERT: G 11 ARG cc_start: 0.7613 (OUTLIER) cc_final: 0.7235 (tmm-80) REVERT: G 14 ARG cc_start: 0.8040 (mpp80) cc_final: 0.7788 (mpp80) REVERT: G 29 MET cc_start: 0.6786 (mtp) cc_final: 0.6301 (mtp) REVERT: G 60 LYS cc_start: 0.8154 (mmmt) cc_final: 0.7484 (tptp) REVERT: G 61 LYS cc_start: 0.8176 (tppt) cc_final: 0.7227 (tppt) REVERT: G 121 GLU cc_start: 0.5776 (OUTLIER) cc_final: 0.5265 (pp20) REVERT: G 141 GLU cc_start: 0.6776 (tp30) cc_final: 0.6408 (tp30) REVERT: G 171 MET cc_start: 0.7154 (mmm) cc_final: 0.6766 (mmm) REVERT: G 206 PHE cc_start: 0.6744 (p90) cc_final: 0.6480 (p90) REVERT: G 210 LEU cc_start: 0.8054 (mt) cc_final: 0.6504 (tt) REVERT: G 214 ASP cc_start: 0.7409 (m-30) cc_final: 0.6981 (m-30) REVERT: G 255 GLU cc_start: 0.7866 (mt-10) cc_final: 0.6738 (mt-10) REVERT: G 274 LYS cc_start: 0.7983 (mttt) cc_final: 0.7613 (mtmt) REVERT: G 285 LYS cc_start: 0.8855 (OUTLIER) cc_final: 0.8653 (tptt) REVERT: G 297 ASP cc_start: 0.5504 (OUTLIER) cc_final: 0.5231 (p0) REVERT: H 11 ARG cc_start: 0.7722 (OUTLIER) cc_final: 0.7494 (tmm-80) REVERT: H 60 LYS cc_start: 0.8660 (mmmt) cc_final: 0.7858 (mmmm) REVERT: H 101 MET cc_start: 0.4726 (ppp) cc_final: 0.4334 (ppp) REVERT: H 105 LEU cc_start: 0.6541 (OUTLIER) cc_final: 0.6027 (pt) REVERT: H 107 LEU cc_start: 0.6360 (OUTLIER) cc_final: 0.5757 (tt) REVERT: H 117 LYS cc_start: 0.8400 (tmtt) cc_final: 0.7712 (tmtt) REVERT: H 118 ARG cc_start: 0.7934 (ttm170) cc_final: 0.6938 (ttm170) REVERT: H 153 ASN cc_start: 0.8338 (m-40) cc_final: 0.7920 (m-40) REVERT: H 248 LEU cc_start: 0.7096 (OUTLIER) cc_final: 0.6597 (mp) REVERT: I 11 ARG cc_start: 0.7442 (OUTLIER) cc_final: 0.6950 (ttp80) REVERT: I 61 LYS cc_start: 0.8180 (tppt) cc_final: 0.7677 (tppt) REVERT: I 95 ARG cc_start: 0.7949 (ttp-110) cc_final: 0.7601 (ptm160) REVERT: I 100 GLU cc_start: 0.7400 (OUTLIER) cc_final: 0.6810 (tm-30) REVERT: I 101 MET cc_start: 0.6311 (ppp) cc_final: 0.5460 (ppp) REVERT: I 122 LEU cc_start: 0.7138 (OUTLIER) cc_final: 0.6686 (tt) REVERT: I 132 ILE cc_start: 0.7596 (mm) cc_final: 0.7201 (tp) REVERT: I 135 GLU cc_start: 0.5639 (mm-30) cc_final: 0.5380 (mm-30) REVERT: I 149 THR cc_start: 0.5465 (t) cc_final: 0.5143 (t) REVERT: I 153 ASN cc_start: 0.8004 (m-40) cc_final: 0.7710 (m-40) REVERT: I 156 LYS cc_start: 0.8567 (ttpp) cc_final: 0.8227 (ttpp) REVERT: I 161 LYS cc_start: 0.8365 (mtmm) cc_final: 0.7817 (ttmm) REVERT: I 171 MET cc_start: 0.7391 (mmm) cc_final: 0.7173 (mmm) REVERT: I 208 THR cc_start: 0.6326 (OUTLIER) cc_final: 0.5836 (p) REVERT: I 247 ASN cc_start: 0.7538 (t0) cc_final: 0.7285 (t0) REVERT: I 258 ASP cc_start: 0.6557 (OUTLIER) cc_final: 0.6265 (m-30) REVERT: I 271 PHE cc_start: 0.7478 (t80) cc_final: 0.6750 (t80) REVERT: I 280 LYS cc_start: 0.8546 (mmtm) cc_final: 0.8202 (mmtm) REVERT: I 300 ARG cc_start: 0.6903 (ttp80) cc_final: 0.6392 (ttp80) REVERT: J 5 ARG cc_start: 0.7005 (ttt180) cc_final: 0.6658 (ptm-80) REVERT: J 29 MET cc_start: 0.7419 (mtp) cc_final: 0.6793 (mtp) REVERT: J 30 ASP cc_start: 0.7527 (m-30) cc_final: 0.7325 (m-30) REVERT: J 45 MET cc_start: 0.5805 (ttt) cc_final: 0.5548 (ttm) REVERT: J 60 LYS cc_start: 0.8170 (mmmt) cc_final: 0.7741 (mmmm) REVERT: J 83 GLU cc_start: 0.6230 (pm20) cc_final: 0.5846 (pm20) REVERT: J 84 LEU cc_start: 0.8304 (mt) cc_final: 0.7684 (mt) REVERT: J 89 LYS cc_start: 0.8374 (mmmt) cc_final: 0.7827 (ttmm) REVERT: J 96 GLU cc_start: 0.7224 (tt0) cc_final: 0.6594 (tt0) REVERT: J 117 LYS cc_start: 0.8476 (tmtt) cc_final: 0.8233 (tmtt) REVERT: J 118 ARG cc_start: 0.7737 (ttm170) cc_final: 0.7360 (ttm170) REVERT: J 119 LEU cc_start: 0.8914 (tp) cc_final: 0.8694 (tt) REVERT: J 122 LEU cc_start: 0.8601 (OUTLIER) cc_final: 0.8268 (mp) REVERT: J 151 VAL cc_start: 0.8821 (m) cc_final: 0.8525 (t) REVERT: J 156 LYS cc_start: 0.8302 (ttpp) cc_final: 0.7764 (ttmm) REVERT: J 157 MET cc_start: 0.7631 (ttp) cc_final: 0.7382 (ttp) REVERT: J 158 ILE cc_start: 0.8301 (tp) cc_final: 0.8085 (tt) REVERT: J 161 LYS cc_start: 0.8553 (mtmm) cc_final: 0.7716 (mtmm) REVERT: J 175 LYS cc_start: 0.8275 (ptmt) cc_final: 0.7897 (ptmt) REVERT: J 181 ASN cc_start: 0.8392 (t0) cc_final: 0.8017 (t0) REVERT: J 184 LEU cc_start: 0.8341 (mt) cc_final: 0.7645 (mm) REVERT: J 193 GLU cc_start: 0.6937 (tp30) cc_final: 0.6673 (tp30) REVERT: J 207 LYS cc_start: 0.9001 (mmtm) cc_final: 0.8563 (mmtm) REVERT: J 232 LYS cc_start: 0.8469 (mmtm) cc_final: 0.8080 (mmtm) REVERT: J 255 GLU cc_start: 0.7330 (mt-10) cc_final: 0.7051 (mt-10) REVERT: J 271 PHE cc_start: 0.7226 (t80) cc_final: 0.6601 (t80) REVERT: J 274 LYS cc_start: 0.8707 (mttt) cc_final: 0.8051 (mttp) REVERT: K 11 ARG cc_start: 0.7144 (OUTLIER) cc_final: 0.6641 (tmm-80) REVERT: K 16 PHE cc_start: 0.7444 (t80) cc_final: 0.7034 (t80) REVERT: K 22 VAL cc_start: 0.8111 (t) cc_final: 0.7888 (p) REVERT: K 26 LEU cc_start: 0.8750 (mt) cc_final: 0.8290 (mt) REVERT: K 29 MET cc_start: 0.7238 (mtp) cc_final: 0.6725 (mtp) REVERT: K 39 GLU cc_start: 0.6007 (mm-30) cc_final: 0.5773 (mm-30) REVERT: K 60 LYS cc_start: 0.8317 (mmmt) cc_final: 0.7857 (mmmt) REVERT: K 62 TYR cc_start: 0.8351 (t80) cc_final: 0.8029 (t80) REVERT: K 86 ASP cc_start: 0.7203 (t70) cc_final: 0.6890 (t70) REVERT: K 89 LYS cc_start: 0.8430 (mmmt) cc_final: 0.8135 (mmtm) REVERT: K 98 LEU cc_start: 0.8133 (tp) cc_final: 0.7774 (tt) REVERT: K 117 LYS cc_start: 0.8271 (tmtt) cc_final: 0.7931 (tmtt) REVERT: K 118 ARG cc_start: 0.7567 (ttm170) cc_final: 0.6723 (ttm170) REVERT: K 121 GLU cc_start: 0.7724 (mm-30) cc_final: 0.7471 (pp20) REVERT: K 122 LEU cc_start: 0.9038 (OUTLIER) cc_final: 0.8560 (tt) REVERT: K 136 PHE cc_start: 0.8185 (t80) cc_final: 0.7836 (t80) REVERT: K 142 GLU cc_start: 0.7278 (mt-10) cc_final: 0.6967 (mt-10) REVERT: K 150 GLN cc_start: 0.8539 (mp10) cc_final: 0.8223 (mp10) REVERT: K 157 MET cc_start: 0.7622 (ttp) cc_final: 0.7353 (ttp) REVERT: K 171 MET cc_start: 0.7326 (mmm) cc_final: 0.7104 (mmm) REVERT: K 173 TYR cc_start: 0.8509 (p90) cc_final: 0.8014 (p90) REVERT: K 185 HIS cc_start: 0.7780 (t-90) cc_final: 0.7158 (t-170) REVERT: K 279 ASP cc_start: 0.7759 (p0) cc_final: 0.7336 (t0) REVERT: K 285 LYS cc_start: 0.8101 (tptt) cc_final: 0.7885 (tptm) REVERT: K 308 TRP cc_start: 0.7862 (m100) cc_final: 0.7525 (m100) REVERT: L 29 MET cc_start: 0.7862 (mtp) cc_final: 0.6492 (mtp) REVERT: L 33 ARG cc_start: 0.6784 (ttp-110) cc_final: 0.6019 (ttp-110) REVERT: L 55 LYS cc_start: 0.8125 (mtmm) cc_final: 0.7814 (mtmt) REVERT: L 60 LYS cc_start: 0.8610 (mmmt) cc_final: 0.7866 (mmmt) REVERT: L 62 TYR cc_start: 0.7797 (t80) cc_final: 0.7099 (t80) REVERT: L 65 GLN cc_start: 0.8091 (pp30) cc_final: 0.7879 (pp30) REVERT: L 89 LYS cc_start: 0.7106 (mmmt) cc_final: 0.6806 (mmmt) REVERT: L 118 ARG cc_start: 0.7366 (OUTLIER) cc_final: 0.6844 (mtm180) REVERT: L 131 ILE cc_start: 0.7512 (OUTLIER) cc_final: 0.6978 (pt) REVERT: L 156 LYS cc_start: 0.7930 (ttpp) cc_final: 0.7527 (ttmm) REVERT: L 157 MET cc_start: 0.7384 (tmm) cc_final: 0.6505 (tmm) REVERT: L 161 LYS cc_start: 0.7197 (OUTLIER) cc_final: 0.6710 (pttp) REVERT: L 175 LYS cc_start: 0.8097 (ptmt) cc_final: 0.7621 (ptpp) REVERT: L 235 TYR cc_start: 0.7083 (t80) cc_final: 0.6349 (t80) REVERT: L 241 ASN cc_start: 0.8231 (t0) cc_final: 0.7641 (t0) REVERT: L 279 ASP cc_start: 0.7328 (p0) cc_final: 0.6233 (t0) REVERT: M 28 TYR cc_start: 0.7833 (m-10) cc_final: 0.6753 (m-10) REVERT: M 29 MET cc_start: 0.6988 (mtp) cc_final: 0.6653 (mtp) REVERT: M 55 LYS cc_start: 0.8108 (mtmt) cc_final: 0.7816 (mttp) REVERT: M 60 LYS cc_start: 0.8513 (mmmt) cc_final: 0.8309 (mmmt) REVERT: M 61 LYS cc_start: 0.8200 (tppt) cc_final: 0.7728 (tppt) REVERT: M 62 TYR cc_start: 0.7956 (t80) cc_final: 0.7589 (t80) REVERT: M 65 GLN cc_start: 0.7772 (OUTLIER) cc_final: 0.7412 (pp30) REVERT: M 84 LEU cc_start: 0.7725 (mt) cc_final: 0.7273 (mt) REVERT: M 95 ARG cc_start: 0.7993 (ptt180) cc_final: 0.7386 (ttp-110) REVERT: M 96 GLU cc_start: 0.7861 (pp20) cc_final: 0.7556 (pp20) REVERT: M 100 GLU cc_start: 0.8066 (tm-30) cc_final: 0.7828 (pp20) REVERT: M 101 MET cc_start: 0.6390 (ppp) cc_final: 0.5846 (ppp) REVERT: M 114 ARG cc_start: 0.7787 (tpt170) cc_final: 0.7440 (tpt170) REVERT: M 118 ARG cc_start: 0.7973 (OUTLIER) cc_final: 0.7363 (ttp-170) REVERT: M 133 ILE cc_start: 0.8744 (OUTLIER) cc_final: 0.7724 (mp) REVERT: M 136 PHE cc_start: 0.7429 (t80) cc_final: 0.6950 (t80) REVERT: M 154 TRP cc_start: 0.7516 (t60) cc_final: 0.7149 (t60) REVERT: M 159 LEU cc_start: 0.7892 (tp) cc_final: 0.7677 (tt) REVERT: M 169 PHE cc_start: 0.6671 (m-80) cc_final: 0.6384 (m-10) REVERT: M 171 MET cc_start: 0.7169 (mmm) cc_final: 0.6842 (mmm) REVERT: M 178 LEU cc_start: 0.8522 (OUTLIER) cc_final: 0.8281 (mp) REVERT: M 206 PHE cc_start: 0.7579 (t80) cc_final: 0.7184 (t80) REVERT: M 208 THR cc_start: 0.7586 (OUTLIER) cc_final: 0.6290 (t) REVERT: M 210 LEU cc_start: 0.8457 (mt) cc_final: 0.7941 (mt) REVERT: M 211 GLU cc_start: 0.7757 (pp20) cc_final: 0.6897 (pp20) REVERT: M 212 TYR cc_start: 0.7120 (m-10) cc_final: 0.6594 (m-80) REVERT: M 215 LYS cc_start: 0.8531 (OUTLIER) cc_final: 0.8267 (pttp) REVERT: M 220 GLU cc_start: 0.6198 (OUTLIER) cc_final: 0.5784 (pm20) REVERT: M 232 LYS cc_start: 0.7974 (tttp) cc_final: 0.7770 (tttp) REVERT: M 235 TYR cc_start: 0.7156 (t80) cc_final: 0.6575 (t80) REVERT: M 241 ASN cc_start: 0.7087 (t0) cc_final: 0.6790 (t0) REVERT: M 245 LEU cc_start: 0.8185 (tt) cc_final: 0.7707 (pp) REVERT: M 248 LEU cc_start: 0.8658 (OUTLIER) cc_final: 0.7955 (tp) REVERT: M 255 GLU cc_start: 0.6871 (mt-10) cc_final: 0.6491 (mt-10) REVERT: M 271 PHE cc_start: 0.7316 (t80) cc_final: 0.6351 (t80) REVERT: M 275 LEU cc_start: 0.8860 (OUTLIER) cc_final: 0.7836 (mp) REVERT: M 285 LYS cc_start: 0.8855 (tptt) cc_final: 0.8421 (mptt) REVERT: N 41 GLU cc_start: 0.6151 (OUTLIER) cc_final: 0.5732 (tp30) REVERT: N 45 MET cc_start: 0.7449 (mmp) cc_final: 0.7121 (mmp) REVERT: N 89 LYS cc_start: 0.7547 (mmmt) cc_final: 0.7240 (mmmt) REVERT: N 138 HIS cc_start: 0.7157 (m-70) cc_final: 0.6953 (m-70) REVERT: N 209 PHE cc_start: 0.6977 (t80) cc_final: 0.6540 (t80) REVERT: N 212 TYR cc_start: 0.8026 (m-10) cc_final: 0.7769 (m-80) REVERT: N 237 PHE cc_start: 0.6312 (t80) cc_final: 0.5771 (t80) REVERT: N 242 MET cc_start: 0.6577 (tmm) cc_final: 0.6208 (tmm) REVERT: N 243 ARG cc_start: 0.7975 (mtp85) cc_final: 0.7639 (mmm-85) REVERT: N 271 PHE cc_start: 0.7250 (t80) cc_final: 0.6856 (t80) outliers start: 285 outliers final: 176 residues processed: 1482 average time/residue: 0.2527 time to fit residues: 582.6236 Evaluate side-chains 1528 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 226 poor density : 1302 time to evaluate : 1.216 ------------------------------------------------------------------------------- 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 82 ILE Chi-restraints excluded: chain A residue 100 GLU Chi-restraints excluded: chain A residue 115 LEU 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 168 ILE 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 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 147 VAL 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 269 PHE 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 110 THR Chi-restraints excluded: chain C residue 121 GLU 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 259 ASN Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 24 LYS 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 208 THR Chi-restraints excluded: chain D residue 213 LEU Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 265 THR Chi-restraints excluded: chain D residue 286 ASN Chi-restraints excluded: chain D residue 296 GLU Chi-restraints excluded: chain E residue 19 THR Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 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 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 262 GLU 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 19 THR 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 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 286 ASN Chi-restraints excluded: chain G residue 11 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 148 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 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 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 157 MET 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 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 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 175 LYS 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 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 189 SER Chi-restraints excluded: chain J residue 208 THR 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 K residue 11 ARG 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 95 ARG 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 208 THR Chi-restraints excluded: chain K residue 231 GLN Chi-restraints excluded: chain K residue 275 LEU Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 45 MET Chi-restraints excluded: chain L residue 63 LEU Chi-restraints excluded: chain L residue 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 161 LYS Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain L residue 262 GLU Chi-restraints excluded: chain M residue 45 MET Chi-restraints excluded: chain M residue 47 VAL 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 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 297 ASP 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 158 ILE 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: 0.8980 chunk 424 optimal weight: 0.9990 chunk 192 optimal weight: 1.9990 chunk 250 optimal weight: 0.9990 chunk 320 optimal weight: 4.9990 chunk 358 optimal weight: 3.9990 chunk 230 optimal weight: 4.9990 chunk 345 optimal weight: 0.0980 chunk 89 optimal weight: 0.0000 chunk 376 optimal weight: 1.9990 chunk 225 optimal weight: 7.9990 overall best weight: 0.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 222 GLN ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 183 GLN ** 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** J 87 ASN J 160 ASN ** L 181 ASN ** 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 314 HIS Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4370 r_free = 0.4370 target = 0.173117 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3944 r_free = 0.3944 target = 0.140007 restraints weight = 71716.734| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.4004 r_free = 0.4004 target = 0.144635 restraints weight = 39587.230| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.4044 r_free = 0.4044 target = 0.147791 restraints weight = 25526.027| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.4071 r_free = 0.4071 target = 0.149935 restraints weight = 18375.200| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 45)----------------| | r_work = 0.4089 r_free = 0.4089 target = 0.151385 restraints weight = 14434.772| |-----------------------------------------------------------------------------| r_work (final): 0.4087 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6570 moved from start: 0.4586 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= 0.152 Angle : 0.815 15.728 50798 Z= 0.403 Chirality : 0.047 0.276 5678 Planarity : 0.005 0.059 6232 Dihedral : 16.357 97.774 5772 Min Nonbonded Distance : 2.410 Molprobity Statistics. All-atom Clashscore : 15.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.07 % Favored : 91.93 % Rotamer: Outliers : 6.88 % Allowed : 32.86 % Favored : 60.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.10 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.76 (0.13), residues: 4326 helix: -0.25 (0.11), residues: 2282 sheet: -1.80 (0.26), residues: 476 loop : -2.23 (0.15), residues: 1568 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG B 8 TYR 0.049 0.002 TYR H 212 PHE 0.032 0.002 PHE L 271 TRP 0.009 0.001 TRP M 284 HIS 0.022 0.001 HIS F 81 Details of bonding type rmsd/Z covalent geometry : bond 0.00354 / 0.15 (37268) covalent geometry : angle 0.81467 / 0.40 (50798) hydrogen bonds : bond 0.03630 / 2.44 ( 1481) hydrogen bonds : angle 4.25159 / 3.03 ( 4320) Misc. bond : bond 0.00050 / 0.02 ( 2) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1564 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 258 poor density : 1306 time to evaluate : 1.370 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 5 ARG cc_start: 0.7733 (mmm160) cc_final: 0.7226 (mmm160) REVERT: A 29 MET cc_start: 0.7648 (mtp) cc_final: 0.7249 (mtp) REVERT: A 31 ARG cc_start: 0.7806 (OUTLIER) cc_final: 0.7479 (ttp80) REVERT: A 34 ASP cc_start: 0.6930 (m-30) cc_final: 0.6710 (m-30) REVERT: A 60 LYS cc_start: 0.8204 (mttt) cc_final: 0.7890 (mttt) REVERT: A 82 ILE cc_start: 0.6984 (OUTLIER) cc_final: 0.5553 (mm) REVERT: A 89 LYS cc_start: 0.8134 (mmmt) cc_final: 0.7713 (mmmt) REVERT: A 100 GLU cc_start: 0.7938 (OUTLIER) cc_final: 0.7342 (tt0) REVERT: A 114 ARG cc_start: 0.5901 (OUTLIER) cc_final: 0.5243 (mtm-85) REVERT: A 117 LYS cc_start: 0.8395 (tmtt) cc_final: 0.8175 (tmtt) REVERT: A 129 LYS cc_start: 0.7964 (mmtt) cc_final: 0.7113 (mmtt) REVERT: A 136 PHE cc_start: 0.6914 (t80) cc_final: 0.6494 (m-80) REVERT: A 153 ASN cc_start: 0.8705 (m110) cc_final: 0.8298 (m110) REVERT: A 154 TRP cc_start: 0.8325 (t60) cc_final: 0.8058 (t60) REVERT: A 157 MET cc_start: 0.8107 (ttp) cc_final: 0.7825 (ttp) REVERT: A 181 ASN cc_start: 0.7178 (t0) cc_final: 0.6471 (m-40) REVERT: A 185 HIS cc_start: 0.7030 (t70) cc_final: 0.6480 (t-170) REVERT: A 212 TYR cc_start: 0.7615 (m-10) cc_final: 0.7352 (m-10) REVERT: A 234 LEU cc_start: 0.7165 (OUTLIER) cc_final: 0.6954 (mp) REVERT: A 241 ASN cc_start: 0.7187 (t0) cc_final: 0.6839 (t0) REVERT: B 11 ARG cc_start: 0.7443 (OUTLIER) cc_final: 0.6723 (tmt170) REVERT: B 13 LYS cc_start: 0.8599 (tptt) cc_final: 0.8261 (tptt) REVERT: B 17 VAL cc_start: 0.7334 (m) cc_final: 0.6916 (p) REVERT: B 24 LYS cc_start: 0.8237 (tttt) cc_final: 0.7918 (ttpt) REVERT: B 28 TYR cc_start: 0.8026 (m-10) cc_final: 0.7209 (m-10) REVERT: B 31 ARG cc_start: 0.7693 (ttt90) cc_final: 0.7385 (ttt90) REVERT: B 41 GLU cc_start: 0.7590 (tp30) cc_final: 0.7355 (tp30) REVERT: B 80 LEU cc_start: 0.8702 (mp) cc_final: 0.7661 (tt) REVERT: B 92 ASP cc_start: 0.7949 (t0) cc_final: 0.7451 (t0) REVERT: B 98 LEU cc_start: 0.6985 (tp) cc_final: 0.5975 (tp) REVERT: B 101 MET cc_start: 0.6889 (ptt) cc_final: 0.6581 (pmm) REVERT: B 109 GLU cc_start: 0.6279 (pm20) cc_final: 0.6041 (pm20) REVERT: B 123 ILE cc_start: 0.8918 (OUTLIER) cc_final: 0.8670 (tp) REVERT: B 129 LYS cc_start: 0.8272 (ttpp) cc_final: 0.7934 (ttpp) REVERT: B 131 ILE cc_start: 0.8601 (OUTLIER) cc_final: 0.8155 (tp) REVERT: B 135 GLU cc_start: 0.6887 (mm-30) cc_final: 0.6477 (mm-30) REVERT: B 136 PHE cc_start: 0.7658 (t80) cc_final: 0.7376 (t80) REVERT: B 151 VAL cc_start: 0.8520 (m) cc_final: 0.8294 (p) REVERT: B 157 MET cc_start: 0.7359 (ttp) cc_final: 0.6847 (ttp) REVERT: B 161 LYS cc_start: 0.7918 (mtmm) cc_final: 0.7111 (mtmm) REVERT: B 171 MET cc_start: 0.6647 (mmm) cc_final: 0.6334 (mmm) REVERT: B 175 LYS cc_start: 0.7703 (ptmt) cc_final: 0.7394 (ptmt) REVERT: B 179 GLN cc_start: 0.7953 (mp10) cc_final: 0.7387 (mp10) REVERT: B 185 HIS cc_start: 0.7477 (t70) cc_final: 0.6913 (t70) REVERT: B 191 GLN cc_start: 0.7998 (OUTLIER) cc_final: 0.7711 (mp10) REVERT: B 210 LEU cc_start: 0.7721 (mt) cc_final: 0.7389 (tt) REVERT: B 248 LEU cc_start: 0.7263 (OUTLIER) cc_final: 0.6863 (tp) REVERT: B 258 ASP cc_start: 0.6747 (OUTLIER) cc_final: 0.6309 (m-30) REVERT: B 271 PHE cc_start: 0.7530 (t80) cc_final: 0.7128 (t80) REVERT: C 8 ARG cc_start: 0.7868 (mtp85) cc_final: 0.7470 (mtm-85) REVERT: C 11 ARG cc_start: 0.7223 (OUTLIER) cc_final: 0.6734 (tmm-80) REVERT: C 24 LYS cc_start: 0.8144 (ttpp) cc_final: 0.7929 (ttpp) REVERT: C 29 MET cc_start: 0.7415 (mtp) cc_final: 0.7045 (mtp) REVERT: C 33 ARG cc_start: 0.7434 (ptm160) cc_final: 0.6923 (ptm160) REVERT: C 41 GLU cc_start: 0.7043 (OUTLIER) cc_final: 0.6807 (tt0) REVERT: C 44 CYS cc_start: 0.7491 (m) cc_final: 0.7245 (m) REVERT: C 61 LYS cc_start: 0.8451 (tppt) cc_final: 0.7969 (tppt) REVERT: C 95 ARG cc_start: 0.8338 (mtm110) cc_final: 0.8040 (ttp-110) REVERT: C 98 LEU cc_start: 0.8314 (tp) cc_final: 0.7996 (tp) REVERT: C 101 MET cc_start: 0.7255 (ppp) cc_final: 0.6854 (ppp) REVERT: C 122 LEU cc_start: 0.8576 (mt) cc_final: 0.8255 (mt) REVERT: C 129 LYS cc_start: 0.8775 (mttp) cc_final: 0.7438 (mtmm) REVERT: C 134 ASP cc_start: 0.6838 (m-30) cc_final: 0.6356 (m-30) REVERT: C 135 GLU cc_start: 0.7019 (mm-30) cc_final: 0.6460 (mm-30) REVERT: C 153 ASN cc_start: 0.8477 (m-40) cc_final: 0.8073 (m110) REVERT: C 199 TYR cc_start: 0.4303 (p90) cc_final: 0.4020 (p90) REVERT: C 211 GLU cc_start: 0.7259 (OUTLIER) cc_final: 0.6937 (pp20) REVERT: C 241 ASN cc_start: 0.7523 (t0) cc_final: 0.7175 (t0) REVERT: C 251 GLN cc_start: 0.8131 (mm-40) cc_final: 0.7506 (mm110) REVERT: C 273 SER cc_start: 0.8208 (m) cc_final: 0.7856 (t) REVERT: C 279 ASP cc_start: 0.6768 (p0) cc_final: 0.6503 (p0) REVERT: D 8 ARG cc_start: 0.7996 (ptp-110) cc_final: 0.7592 (ptp-110) REVERT: D 29 MET cc_start: 0.6959 (mmp) cc_final: 0.6569 (mmp) REVERT: D 31 ARG cc_start: 0.7421 (ttt90) cc_final: 0.7134 (ttp80) REVERT: D 33 ARG cc_start: 0.7849 (ttp-110) cc_final: 0.7558 (ttp-110) REVERT: D 36 SER cc_start: 0.8652 (m) cc_final: 0.7919 (p) REVERT: D 37 ASP cc_start: 0.7299 (p0) cc_final: 0.6943 (p0) REVERT: D 60 LYS cc_start: 0.8101 (mmmt) cc_final: 0.7774 (mmtp) REVERT: D 61 LYS cc_start: 0.8473 (tppt) cc_final: 0.7679 (tppt) REVERT: D 62 TYR cc_start: 0.8904 (t80) cc_final: 0.8619 (t80) REVERT: D 64 ASN cc_start: 0.8621 (t0) cc_final: 0.8373 (t0) REVERT: D 96 GLU cc_start: 0.7940 (pp20) cc_final: 0.7238 (tm-30) REVERT: D 114 ARG cc_start: 0.7457 (ptp-170) cc_final: 0.7166 (ptp-170) REVERT: D 117 LYS cc_start: 0.8370 (tmtt) cc_final: 0.7836 (tmtt) REVERT: D 121 GLU cc_start: 0.6860 (pp20) cc_final: 0.6627 (pp20) REVERT: D 148 LEU cc_start: 0.7592 (OUTLIER) cc_final: 0.7319 (pp) REVERT: D 150 GLN cc_start: 0.8207 (mp10) cc_final: 0.7975 (mp10) REVERT: D 173 TYR cc_start: 0.8162 (p90) cc_final: 0.7744 (p90) REVERT: D 191 GLN cc_start: 0.7507 (mp10) cc_final: 0.6783 (mp10) REVERT: D 213 LEU cc_start: 0.7981 (OUTLIER) cc_final: 0.7708 (tt) REVERT: D 237 PHE cc_start: 0.6987 (t80) cc_final: 0.6637 (t80) REVERT: D 241 ASN cc_start: 0.7552 (m-40) cc_final: 0.7309 (m-40) REVERT: D 248 LEU cc_start: 0.7177 (OUTLIER) cc_final: 0.6875 (tp) REVERT: D 258 ASP cc_start: 0.6864 (OUTLIER) cc_final: 0.6443 (m-30) REVERT: D 261 HIS cc_start: 0.6254 (m90) cc_final: 0.5763 (m-70) REVERT: D 265 THR cc_start: 0.6712 (OUTLIER) cc_final: 0.6307 (p) REVERT: D 275 LEU cc_start: 0.7752 (mt) cc_final: 0.7467 (mp) REVERT: D 279 ASP cc_start: 0.5531 (t0) cc_final: 0.5224 (t0) REVERT: D 296 GLU cc_start: 0.7083 (OUTLIER) cc_final: 0.6759 (tm-30) REVERT: D 308 TRP cc_start: 0.7668 (m100) cc_final: 0.7289 (m100) REVERT: D 309 GLU cc_start: 0.6705 (pm20) cc_final: 0.6391 (pm20) REVERT: E 31 ARG cc_start: 0.8411 (ttt90) cc_final: 0.8135 (mtp85) REVERT: E 41 GLU cc_start: 0.7210 (OUTLIER) cc_final: 0.6779 (tp30) REVERT: E 60 LYS cc_start: 0.8353 (mttm) cc_final: 0.7913 (mmtp) REVERT: E 61 LYS cc_start: 0.8269 (tppt) cc_final: 0.7926 (tppt) REVERT: E 86 ASP cc_start: 0.6025 (t70) cc_final: 0.5803 (t70) REVERT: E 109 GLU cc_start: 0.7143 (pp20) cc_final: 0.6209 (pm20) REVERT: E 118 ARG cc_start: 0.7794 (ttm170) cc_final: 0.7378 (ttm-80) REVERT: E 129 LYS cc_start: 0.8389 (mmtt) cc_final: 0.8066 (mmtt) REVERT: E 141 GLU cc_start: 0.6978 (tm-30) cc_final: 0.6640 (tm-30) REVERT: E 146 ARG cc_start: 0.7548 (ptm160) cc_final: 0.7314 (ttt90) REVERT: E 150 GLN cc_start: 0.7839 (mp10) cc_final: 0.7541 (mp10) REVERT: E 153 ASN cc_start: 0.8306 (m-40) cc_final: 0.8097 (m-40) REVERT: E 175 LYS cc_start: 0.8365 (ptmt) cc_final: 0.7780 (ttpp) REVERT: E 176 VAL cc_start: 0.8431 (m) cc_final: 0.8037 (p) REVERT: E 195 ARG cc_start: 0.6789 (mtp-110) cc_final: 0.6450 (mtp180) REVERT: E 210 LEU cc_start: 0.8350 (mt) cc_final: 0.7902 (mt) REVERT: E 211 GLU cc_start: 0.7685 (OUTLIER) cc_final: 0.7057 (pp20) REVERT: E 212 TYR cc_start: 0.7531 (m-10) cc_final: 0.6812 (m-80) REVERT: E 217 LEU cc_start: 0.7879 (OUTLIER) cc_final: 0.7530 (mp) REVERT: E 233 LYS cc_start: 0.7410 (OUTLIER) cc_final: 0.6999 (pttm) REVERT: E 246 ARG cc_start: 0.8189 (tpt-90) cc_final: 0.7727 (tpp80) REVERT: E 276 THR cc_start: 0.7835 (t) cc_final: 0.7542 (m) REVERT: E 277 SER cc_start: 0.7926 (p) cc_final: 0.7600 (p) REVERT: E 282 ASN cc_start: 0.7364 (p0) cc_final: 0.7039 (p0) REVERT: F 13 LYS cc_start: 0.8826 (tptt) cc_final: 0.8295 (tptm) REVERT: F 23 ARG cc_start: 0.8123 (mtm110) cc_final: 0.7696 (mtm-85) REVERT: F 26 LEU cc_start: 0.7721 (mt) cc_final: 0.7381 (pp) REVERT: F 29 MET cc_start: 0.7070 (mtp) cc_final: 0.6627 (mtp) REVERT: F 39 GLU cc_start: 0.6614 (mp0) cc_final: 0.6298 (mp0) REVERT: F 45 MET cc_start: 0.7512 (ttm) cc_final: 0.7137 (ptp) REVERT: F 80 LEU cc_start: 0.6732 (mp) cc_final: 0.6453 (tt) REVERT: F 89 LYS cc_start: 0.7453 (mmmt) cc_final: 0.7157 (mmmt) REVERT: F 96 GLU cc_start: 0.7592 (pp20) cc_final: 0.7282 (pp20) REVERT: F 100 GLU cc_start: 0.7088 (tm-30) cc_final: 0.5926 (tm-30) REVERT: F 109 GLU cc_start: 0.8015 (pm20) cc_final: 0.7689 (pm20) REVERT: F 118 ARG cc_start: 0.7599 (mtm110) cc_final: 0.7194 (mtm110) REVERT: F 135 GLU cc_start: 0.6683 (mm-30) cc_final: 0.6072 (mm-30) REVERT: F 150 GLN cc_start: 0.7286 (mm-40) cc_final: 0.6594 (mm110) REVERT: F 153 ASN cc_start: 0.8155 (m110) cc_final: 0.7760 (m110) REVERT: F 155 LEU cc_start: 0.8643 (OUTLIER) cc_final: 0.8335 (mt) REVERT: F 156 LYS cc_start: 0.8292 (ttpp) cc_final: 0.7566 (ttmm) REVERT: F 160 ASN cc_start: 0.8246 (m-40) cc_final: 0.7977 (m-40) REVERT: F 161 LYS cc_start: 0.8671 (ttmm) cc_final: 0.8270 (ttmm) REVERT: F 171 MET cc_start: 0.7033 (mmm) cc_final: 0.5987 (mmm) REVERT: F 175 LYS cc_start: 0.8052 (ptmt) cc_final: 0.7577 (ptmt) REVERT: F 191 GLN cc_start: 0.6242 (mp10) cc_final: 0.5771 (mp-120) REVERT: F 230 LEU cc_start: 0.8217 (mp) cc_final: 0.7998 (mt) REVERT: F 233 LYS cc_start: 0.7970 (pttm) cc_final: 0.7696 (mtmm) REVERT: F 269 PHE cc_start: 0.7256 (t80) cc_final: 0.6707 (t80) REVERT: G 11 ARG cc_start: 0.7636 (tmm-80) cc_final: 0.7064 (tmm-80) REVERT: G 29 MET cc_start: 0.6786 (mtp) cc_final: 0.6266 (mtp) REVERT: G 60 LYS cc_start: 0.8135 (mmmt) cc_final: 0.7608 (tptp) REVERT: G 61 LYS cc_start: 0.8161 (tppt) cc_final: 0.7312 (tppt) REVERT: G 95 ARG cc_start: 0.8363 (mtm110) cc_final: 0.8061 (mtm110) REVERT: G 121 GLU cc_start: 0.5731 (OUTLIER) cc_final: 0.5231 (pp20) REVERT: G 134 ASP cc_start: 0.5848 (OUTLIER) cc_final: 0.5290 (m-30) REVERT: G 141 GLU cc_start: 0.6745 (tp30) cc_final: 0.6397 (tp30) REVERT: G 150 GLN cc_start: 0.8008 (mm-40) cc_final: 0.7695 (mm-40) REVERT: G 171 MET cc_start: 0.7061 (mmm) cc_final: 0.6699 (mmm) REVERT: G 206 PHE cc_start: 0.6863 (p90) cc_final: 0.6588 (p90) REVERT: G 210 LEU cc_start: 0.8132 (mt) cc_final: 0.6653 (tt) REVERT: G 211 GLU cc_start: 0.8237 (tm-30) cc_final: 0.7764 (pp20) REVERT: G 214 ASP cc_start: 0.7454 (m-30) cc_final: 0.6973 (m-30) REVERT: G 241 ASN cc_start: 0.6750 (OUTLIER) cc_final: 0.6211 (p0) REVERT: H 11 ARG cc_start: 0.7794 (OUTLIER) cc_final: 0.7227 (tmm-80) REVERT: H 29 MET cc_start: 0.6901 (OUTLIER) cc_final: 0.6699 (ptp) REVERT: H 60 LYS cc_start: 0.8632 (mmmt) cc_final: 0.7803 (mmmm) REVERT: H 61 LYS cc_start: 0.8321 (ttmt) cc_final: 0.8040 (ttmt) REVERT: H 101 MET cc_start: 0.4679 (ppp) cc_final: 0.4265 (ppp) REVERT: H 117 LYS cc_start: 0.8417 (tmtt) cc_final: 0.7993 (tmtt) REVERT: H 118 ARG cc_start: 0.7914 (ttm170) cc_final: 0.7322 (ttm170) REVERT: H 121 GLU cc_start: 0.6453 (pp20) cc_final: 0.6048 (pp20) REVERT: H 141 GLU cc_start: 0.5605 (tp30) cc_final: 0.5312 (tp30) REVERT: H 153 ASN cc_start: 0.8354 (m-40) cc_final: 0.8052 (m-40) REVERT: H 161 LYS cc_start: 0.8171 (ptmt) cc_final: 0.7953 (ptmm) REVERT: H 248 LEU cc_start: 0.7077 (OUTLIER) cc_final: 0.6575 (mp) REVERT: I 11 ARG cc_start: 0.7406 (OUTLIER) cc_final: 0.6929 (ttp80) REVERT: I 61 LYS cc_start: 0.8163 (tppt) cc_final: 0.7650 (tppt) REVERT: I 95 ARG cc_start: 0.7953 (ttp-110) cc_final: 0.6860 (mtp-110) REVERT: I 101 MET cc_start: 0.6286 (ppp) cc_final: 0.5324 (ppp) REVERT: I 114 ARG cc_start: 0.7684 (mtm180) cc_final: 0.6948 (mtm180) REVERT: I 122 LEU cc_start: 0.7142 (OUTLIER) cc_final: 0.6752 (tt) REVERT: I 132 ILE cc_start: 0.7619 (mm) cc_final: 0.7254 (tp) REVERT: I 135 GLU cc_start: 0.5788 (mm-30) cc_final: 0.5415 (mm-30) REVERT: I 150 GLN cc_start: 0.6881 (mp10) cc_final: 0.6624 (mp10) REVERT: I 156 LYS cc_start: 0.8562 (ttpp) cc_final: 0.8208 (ttpp) REVERT: I 161 LYS cc_start: 0.8314 (mtmm) cc_final: 0.7801 (ttmm) REVERT: I 171 MET cc_start: 0.7404 (mmm) cc_final: 0.7186 (mmm) REVERT: I 195 ARG cc_start: 0.6116 (mmm-85) cc_final: 0.5801 (mmm-85) REVERT: I 208 THR cc_start: 0.6385 (OUTLIER) cc_final: 0.6170 (p) REVERT: I 247 ASN cc_start: 0.7524 (t0) cc_final: 0.7270 (t0) REVERT: I 258 ASP cc_start: 0.6585 (OUTLIER) cc_final: 0.6284 (m-30) REVERT: I 271 PHE cc_start: 0.7499 (t80) cc_final: 0.6759 (t80) REVERT: I 280 LYS cc_start: 0.8490 (mmtm) cc_final: 0.8101 (mmtm) REVERT: I 300 ARG cc_start: 0.6881 (ttp80) cc_final: 0.5894 (ttp80) REVERT: J 29 MET cc_start: 0.7413 (mtp) cc_final: 0.6750 (mtp) REVERT: J 30 ASP cc_start: 0.7521 (m-30) cc_final: 0.7319 (m-30) REVERT: J 45 MET cc_start: 0.5620 (ttt) cc_final: 0.5396 (ttm) REVERT: J 60 LYS cc_start: 0.8146 (mmmt) cc_final: 0.7710 (mmmm) REVERT: J 84 LEU cc_start: 0.8322 (mt) cc_final: 0.7660 (mt) REVERT: J 89 LYS cc_start: 0.8324 (mmmt) cc_final: 0.7780 (ttmm) REVERT: J 100 GLU cc_start: 0.7527 (tp30) cc_final: 0.7310 (tp30) REVERT: J 114 ARG cc_start: 0.7115 (mtm110) cc_final: 0.6538 (mtm-85) REVERT: J 117 LYS cc_start: 0.8443 (tmtt) cc_final: 0.7980 (tmtt) REVERT: J 118 ARG cc_start: 0.7761 (ttm170) cc_final: 0.7044 (ttm170) REVERT: J 121 GLU cc_start: 0.7821 (pp20) cc_final: 0.7523 (pp20) REVERT: J 122 LEU cc_start: 0.8630 (OUTLIER) cc_final: 0.8350 (mp) REVERT: J 151 VAL cc_start: 0.8819 (m) cc_final: 0.8522 (t) REVERT: J 156 LYS cc_start: 0.8358 (ttpp) cc_final: 0.7600 (ttmm) REVERT: J 157 MET cc_start: 0.7283 (ttp) cc_final: 0.7064 (ttp) REVERT: J 158 ILE cc_start: 0.8343 (tp) cc_final: 0.8018 (tt) REVERT: J 160 ASN cc_start: 0.8219 (m-40) cc_final: 0.7917 (m-40) REVERT: J 161 LYS cc_start: 0.8533 (mtmm) cc_final: 0.7722 (mtmm) REVERT: J 175 LYS cc_start: 0.8323 (ptmt) cc_final: 0.7868 (ptmt) REVERT: J 181 ASN cc_start: 0.8329 (t0) cc_final: 0.7969 (t0) REVERT: J 184 LEU cc_start: 0.8338 (mt) cc_final: 0.7627 (mm) REVERT: J 193 GLU cc_start: 0.6989 (tp30) cc_final: 0.6678 (tp30) REVERT: J 207 LYS cc_start: 0.8924 (mmtm) cc_final: 0.8575 (mmtm) REVERT: J 232 LYS cc_start: 0.8420 (mmtm) cc_final: 0.7992 (mmtm) REVERT: J 255 GLU cc_start: 0.7375 (mt-10) cc_final: 0.7092 (mt-10) REVERT: J 271 PHE cc_start: 0.7201 (t80) cc_final: 0.6825 (t80) REVERT: J 274 LYS cc_start: 0.8713 (mttt) cc_final: 0.8056 (mtmm) REVERT: K 16 PHE cc_start: 0.7448 (t80) cc_final: 0.6957 (t80) REVERT: K 22 VAL cc_start: 0.8094 (t) cc_final: 0.7848 (p) REVERT: K 26 LEU cc_start: 0.8739 (mt) cc_final: 0.8339 (mt) REVERT: K 29 MET cc_start: 0.7286 (mtp) cc_final: 0.6716 (mtp) REVERT: K 39 GLU cc_start: 0.6219 (mm-30) cc_final: 0.5970 (mm-30) REVERT: K 60 LYS cc_start: 0.8314 (mmmt) cc_final: 0.7840 (mmmt) REVERT: K 62 TYR cc_start: 0.8279 (t80) cc_final: 0.7960 (t80) REVERT: K 86 ASP cc_start: 0.7228 (t70) cc_final: 0.6922 (t70) REVERT: K 89 LYS cc_start: 0.8431 (mmmt) cc_final: 0.8146 (mmtm) REVERT: K 98 LEU cc_start: 0.8149 (tp) cc_final: 0.7728 (tt) REVERT: K 114 ARG cc_start: 0.7930 (mpp80) cc_final: 0.7614 (ptp90) REVERT: K 115 LEU cc_start: 0.8780 (pp) cc_final: 0.8575 (pt) REVERT: K 117 LYS cc_start: 0.8313 (tmtt) cc_final: 0.7801 (tmtt) REVERT: K 118 ARG cc_start: 0.7527 (ttm170) cc_final: 0.7177 (ttm170) REVERT: K 122 LEU cc_start: 0.9041 (OUTLIER) cc_final: 0.8682 (tt) REVERT: K 150 GLN cc_start: 0.8527 (mp10) cc_final: 0.8295 (mp10) REVERT: K 155 LEU cc_start: 0.7748 (OUTLIER) cc_final: 0.7364 (tt) REVERT: K 171 MET cc_start: 0.7329 (mmm) cc_final: 0.7117 (mmm) REVERT: K 173 TYR cc_start: 0.8525 (p90) cc_final: 0.8060 (p90) REVERT: K 179 GLN cc_start: 0.7857 (mm-40) cc_final: 0.7460 (mp10) REVERT: K 183 GLN cc_start: 0.7429 (pm20) cc_final: 0.6854 (pm20) REVERT: K 208 THR cc_start: 0.7569 (p) cc_final: 0.7335 (t) REVERT: K 210 LEU cc_start: 0.8505 (OUTLIER) cc_final: 0.8303 (tt) REVERT: K 243 ARG cc_start: 0.7747 (ttm-80) cc_final: 0.7186 (ttm-80) REVERT: K 279 ASP cc_start: 0.7752 (p0) cc_final: 0.7333 (t0) REVERT: K 285 LYS cc_start: 0.8104 (tptt) cc_final: 0.7889 (tptm) REVERT: K 308 TRP cc_start: 0.7888 (m100) cc_final: 0.7581 (m100) REVERT: L 29 MET cc_start: 0.7865 (mtp) cc_final: 0.6557 (mtp) REVERT: L 33 ARG cc_start: 0.6730 (ttp-110) cc_final: 0.5955 (ttp-110) REVERT: L 41 GLU cc_start: 0.7665 (OUTLIER) cc_final: 0.7389 (tt0) REVERT: L 46 MET cc_start: 0.7457 (tmm) cc_final: 0.6721 (tmm) REVERT: L 55 LYS cc_start: 0.8058 (mtmm) cc_final: 0.7849 (mtmt) REVERT: L 60 LYS cc_start: 0.8586 (mmmt) cc_final: 0.7892 (mmmt) REVERT: L 62 TYR cc_start: 0.7639 (t80) cc_final: 0.7147 (t80) REVERT: L 65 GLN cc_start: 0.8119 (pp30) cc_final: 0.7851 (pp30) REVERT: L 81 HIS cc_start: 0.7107 (t70) cc_final: 0.5784 (t-170) REVERT: L 89 LYS cc_start: 0.7405 (mmmt) cc_final: 0.7171 (mmmt) REVERT: L 100 GLU cc_start: 0.7254 (OUTLIER) cc_final: 0.6641 (tm-30) REVERT: L 117 LYS cc_start: 0.8221 (tmtt) cc_final: 0.7556 (mmtt) REVERT: L 118 ARG cc_start: 0.7341 (OUTLIER) cc_final: 0.6810 (mtm180) REVERT: L 131 ILE cc_start: 0.7570 (OUTLIER) cc_final: 0.6996 (pt) REVERT: L 135 GLU cc_start: 0.5965 (mm-30) cc_final: 0.5682 (mm-30) REVERT: L 156 LYS cc_start: 0.7947 (ttpp) cc_final: 0.7493 (ttmm) REVERT: L 157 MET cc_start: 0.7472 (tmm) cc_final: 0.6968 (tmm) REVERT: L 161 LYS cc_start: 0.7179 (OUTLIER) cc_final: 0.6854 (ptpp) REVERT: L 175 LYS cc_start: 0.8078 (ptmt) cc_final: 0.7617 (ptpp) REVERT: L 191 GLN cc_start: 0.7164 (mt0) cc_final: 0.6876 (mt0) REVERT: L 235 TYR cc_start: 0.7057 (t80) cc_final: 0.6380 (t80) REVERT: L 241 ASN cc_start: 0.8256 (t0) cc_final: 0.7656 (t0) REVERT: L 242 MET cc_start: 0.7849 (tpp) cc_final: 0.7621 (tmm) REVERT: L 248 LEU cc_start: 0.8355 (OUTLIER) cc_final: 0.8146 (pp) REVERT: L 255 GLU cc_start: 0.7618 (mt-10) cc_final: 0.6967 (mt-10) REVERT: L 279 ASP cc_start: 0.7421 (p0) cc_final: 0.6009 (t0) REVERT: L 309 GLU cc_start: 0.6914 (pm20) cc_final: 0.6475 (mp0) REVERT: M 28 TYR cc_start: 0.7820 (m-10) cc_final: 0.6709 (m-10) REVERT: M 29 MET cc_start: 0.6962 (mtp) cc_final: 0.6706 (mtp) REVERT: M 55 LYS cc_start: 0.8133 (mtmt) cc_final: 0.7849 (mttp) REVERT: M 60 LYS cc_start: 0.8526 (mmmt) cc_final: 0.8173 (mmmt) REVERT: M 84 LEU cc_start: 0.7709 (mt) cc_final: 0.7210 (mt) REVERT: M 95 ARG cc_start: 0.7968 (ptt180) cc_final: 0.7285 (ttp-110) REVERT: M 101 MET cc_start: 0.6395 (ppp) cc_final: 0.5857 (ppp) REVERT: M 114 ARG cc_start: 0.7719 (tpt170) cc_final: 0.7369 (tpt170) REVERT: M 118 ARG cc_start: 0.7931 (OUTLIER) cc_final: 0.7288 (ttp-170) REVERT: M 133 ILE cc_start: 0.8726 (OUTLIER) cc_final: 0.7626 (mp) REVERT: M 136 PHE cc_start: 0.7440 (t80) cc_final: 0.6961 (t80) REVERT: M 153 ASN cc_start: 0.6742 (m-40) cc_final: 0.5831 (m-40) REVERT: M 154 TRP cc_start: 0.7518 (t60) cc_final: 0.7177 (t60) REVERT: M 159 LEU cc_start: 0.7894 (tp) cc_final: 0.7684 (tt) REVERT: M 169 PHE cc_start: 0.6576 (m-80) cc_final: 0.6329 (m-10) REVERT: M 171 MET cc_start: 0.7208 (mmm) cc_final: 0.6873 (mmm) REVERT: M 178 LEU cc_start: 0.8485 (OUTLIER) cc_final: 0.8230 (mp) REVERT: M 187 ARG cc_start: 0.7073 (tpp80) cc_final: 0.6393 (ttm170) REVERT: M 191 GLN cc_start: 0.7588 (OUTLIER) cc_final: 0.7362 (pp30) REVERT: M 206 PHE cc_start: 0.7466 (t80) cc_final: 0.7050 (t80) REVERT: M 208 THR cc_start: 0.7541 (OUTLIER) cc_final: 0.5991 (t) REVERT: M 210 LEU cc_start: 0.8431 (mt) cc_final: 0.7911 (mt) REVERT: M 211 GLU cc_start: 0.7749 (OUTLIER) cc_final: 0.6211 (pp20) REVERT: M 212 TYR cc_start: 0.7135 (m-10) cc_final: 0.6287 (m-80) REVERT: M 215 LYS cc_start: 0.8550 (OUTLIER) cc_final: 0.8287 (pttt) REVERT: M 220 GLU cc_start: 0.6142 (OUTLIER) cc_final: 0.5741 (pm20) REVERT: M 232 LYS cc_start: 0.7926 (tttp) cc_final: 0.7637 (tttp) REVERT: M 235 TYR cc_start: 0.7181 (t80) cc_final: 0.6602 (t80) REVERT: M 241 ASN cc_start: 0.7045 (t0) cc_final: 0.6830 (t0) REVERT: M 245 LEU cc_start: 0.8074 (tt) cc_final: 0.7712 (pp) REVERT: M 255 GLU cc_start: 0.6863 (mt-10) cc_final: 0.6493 (mt-10) REVERT: M 271 PHE cc_start: 0.7290 (t80) cc_final: 0.6813 (t80) REVERT: M 275 LEU cc_start: 0.8744 (OUTLIER) cc_final: 0.8262 (mt) REVERT: M 285 LYS cc_start: 0.8814 (tptt) cc_final: 0.8417 (mmtt) REVERT: N 31 ARG cc_start: 0.6160 (OUTLIER) cc_final: 0.5865 (ttp-170) REVERT: N 41 GLU cc_start: 0.6151 (OUTLIER) cc_final: 0.5716 (tp30) REVERT: N 89 LYS cc_start: 0.7550 (mmmt) cc_final: 0.7237 (mmmt) REVERT: N 209 PHE cc_start: 0.6992 (t80) cc_final: 0.6583 (t80) REVERT: N 212 TYR cc_start: 0.8039 (m-10) cc_final: 0.7771 (m-80) REVERT: N 234 LEU cc_start: 0.7416 (mt) cc_final: 0.7105 (mm) REVERT: N 237 PHE cc_start: 0.6312 (t80) cc_final: 0.5856 (t80) REVERT: N 242 MET cc_start: 0.6600 (tmm) cc_final: 0.6186 (tmm) REVERT: N 243 ARG cc_start: 0.7925 (mtp85) cc_final: 0.7654 (mmm-85) REVERT: N 248 LEU cc_start: 0.8504 (OUTLIER) cc_final: 0.7963 (pp) REVERT: N 271 PHE cc_start: 0.7244 (t80) cc_final: 0.6892 (t80) outliers start: 258 outliers final: 155 residues processed: 1446 average time/residue: 0.2634 time to fit residues: 591.5824 Evaluate side-chains 1479 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 212 poor density : 1267 time to evaluate : 1.210 ------------------------------------------------------------------------------- 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 114 ARG Chi-restraints excluded: chain A residue 115 LEU 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 234 LEU Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 4 THR 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 107 LEU Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 131 ILE Chi-restraints excluded: chain B residue 191 GLN Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 217 LEU Chi-restraints excluded: chain B residue 233 LYS Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 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 148 LEU Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 161 LYS Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 211 GLU Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 24 LYS 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 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 286 ASN 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 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 105 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 183 GLN Chi-restraints excluded: chain E residue 189 SER Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 211 GLU Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 228 GLU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 262 GLU Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain E residue 311 TYR Chi-restraints excluded: chain F residue 19 THR Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 63 LEU 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 189 SER 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 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 132 ILE Chi-restraints excluded: chain G residue 134 ASP Chi-restraints excluded: chain G residue 156 LYS Chi-restraints excluded: chain G residue 184 LEU Chi-restraints excluded: chain G residue 208 THR Chi-restraints excluded: chain G residue 241 ASN Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain G residue 275 LEU Chi-restraints excluded: chain G residue 289 GLU Chi-restraints excluded: chain H residue 11 ARG Chi-restraints excluded: chain H residue 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 158 ILE Chi-restraints excluded: chain H residue 205 VAL Chi-restraints excluded: chain H residue 248 LEU Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain H residue 277 SER Chi-restraints excluded: chain 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 122 LEU Chi-restraints excluded: chain I residue 133 ILE Chi-restraints excluded: chain I residue 178 LEU Chi-restraints excluded: chain I residue 208 THR Chi-restraints excluded: chain I residue 245 LEU Chi-restraints excluded: chain I residue 258 ASP Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain J residue 81 HIS Chi-restraints excluded: chain J residue 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 189 SER Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 234 LEU Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 269 PHE Chi-restraints excluded: chain K residue 19 THR 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 122 LEU Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 155 LEU Chi-restraints excluded: chain K residue 190 ILE Chi-restraints excluded: chain K residue 210 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 63 LEU Chi-restraints excluded: chain L residue 100 GLU Chi-restraints excluded: chain L residue 116 THR Chi-restraints excluded: chain L residue 118 ARG Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 161 LYS Chi-restraints excluded: chain L residue 248 LEU Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain M residue 45 MET Chi-restraints excluded: chain M residue 79 VAL 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 178 LEU 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 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 N residue 31 ARG Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 53 VAL Chi-restraints excluded: chain N residue 56 THR Chi-restraints excluded: chain N residue 59 ILE Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 105 LEU Chi-restraints excluded: chain N residue 132 ILE Chi-restraints excluded: chain N residue 158 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 235 TYR 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=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 250 optimal weight: 0.8980 chunk 101 optimal weight: 0.9990 chunk 55 optimal weight: 2.9990 chunk 397 optimal weight: 7.9990 chunk 214 optimal weight: 0.0980 chunk 83 optimal weight: 4.9990 chunk 2 optimal weight: 1.9990 chunk 254 optimal weight: 2.9990 chunk 433 optimal weight: 6.9990 chunk 115 optimal weight: 0.4980 chunk 173 optimal weight: 5.9990 overall best weight: 0.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 183 GLN ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 222 GLN ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 183 GLN ** 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 185 HIS ** 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 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 87 ASN ** 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** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4358 r_free = 0.4358 target = 0.171985 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3931 r_free = 0.3931 target = 0.138895 restraints weight = 71398.537| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3991 r_free = 0.3991 target = 0.143513 restraints weight = 39338.195| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.4031 r_free = 0.4031 target = 0.146660 restraints weight = 25369.827| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 43)----------------| | r_work = 0.4057 r_free = 0.4057 target = 0.148752 restraints weight = 18256.311| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 38)----------------| | r_work = 0.4074 r_free = 0.4074 target = 0.150147 restraints weight = 14384.909| |-----------------------------------------------------------------------------| r_work (final): 0.4073 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6590 moved from start: 0.4800 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= 0.156 Angle : 0.813 19.545 50798 Z= 0.402 Chirality : 0.047 0.214 5678 Planarity : 0.005 0.068 6232 Dihedral : 16.067 95.045 5739 Min Nonbonded Distance : 2.396 Molprobity Statistics. All-atom Clashscore : 15.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.67 % Favored : 92.33 % Rotamer: Outliers : 6.32 % Allowed : 33.85 % Favored : 59.83 % 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: -1.63 (0.13), residues: 4326 helix: -0.25 (0.11), residues: 2338 sheet: -1.79 (0.26), residues: 476 loop : -2.02 (0.15), residues: 1512 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG B 8 TYR 0.049 0.002 TYR H 212 PHE 0.038 0.002 PHE L 271 TRP 0.012 0.001 TRP N 308 HIS 0.008 0.001 HIS K 81 Details of bonding type rmsd/Z covalent geometry : bond 0.00358 / 0.16 (37268) covalent geometry : angle 0.81275 / 0.40 (50798) hydrogen bonds : bond 0.03598 / 2.43 ( 1481) hydrogen bonds : angle 4.26400 / 3.05 ( 4320) Misc. bond : bond 0.00051 / 0.02 ( 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 1521 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 237 poor density : 1284 time to evaluate : 1.516 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 29 MET cc_start: 0.7696 (mtp) cc_final: 0.7438 (mtp) REVERT: A 31 ARG cc_start: 0.7754 (OUTLIER) cc_final: 0.7429 (ttp80) REVERT: A 34 ASP cc_start: 0.7016 (m-30) cc_final: 0.6752 (m-30) REVERT: A 60 LYS cc_start: 0.8226 (mttt) cc_final: 0.7857 (mttt) REVERT: A 82 ILE cc_start: 0.6940 (OUTLIER) cc_final: 0.5572 (mm) REVERT: A 89 LYS cc_start: 0.8136 (mmmt) cc_final: 0.7690 (mmmt) REVERT: A 92 ASP cc_start: 0.7340 (t0) cc_final: 0.6901 (t0) REVERT: A 95 ARG cc_start: 0.7929 (ptt180) cc_final: 0.7372 (ttp-170) REVERT: A 100 GLU cc_start: 0.7861 (OUTLIER) cc_final: 0.7222 (tt0) REVERT: A 114 ARG cc_start: 0.6495 (OUTLIER) cc_final: 0.5975 (mtm-85) REVERT: A 117 LYS cc_start: 0.8418 (tmtt) cc_final: 0.8180 (tmtt) REVERT: A 129 LYS cc_start: 0.7985 (mmtt) cc_final: 0.7086 (mmtt) REVERT: A 141 GLU cc_start: 0.5831 (tp30) cc_final: 0.5608 (tp30) REVERT: A 153 ASN cc_start: 0.8695 (m110) cc_final: 0.8466 (m110) REVERT: A 154 TRP cc_start: 0.8373 (t60) cc_final: 0.8112 (t60) REVERT: A 157 MET cc_start: 0.8120 (ttp) cc_final: 0.7798 (ttp) REVERT: A 185 HIS cc_start: 0.7037 (t70) cc_final: 0.6525 (t-170) REVERT: A 212 TYR cc_start: 0.7856 (m-10) cc_final: 0.7540 (m-10) REVERT: A 241 ASN cc_start: 0.7164 (t0) cc_final: 0.6824 (t0) REVERT: B 11 ARG cc_start: 0.7428 (OUTLIER) cc_final: 0.6693 (tmt170) REVERT: B 17 VAL cc_start: 0.7369 (m) cc_final: 0.6933 (p) REVERT: B 24 LYS cc_start: 0.8297 (tttt) cc_final: 0.7926 (ttpt) REVERT: B 28 TYR cc_start: 0.7945 (m-10) cc_final: 0.7306 (m-10) REVERT: B 31 ARG cc_start: 0.7675 (ttt90) cc_final: 0.7293 (ttt90) REVERT: B 41 GLU cc_start: 0.7509 (tp30) cc_final: 0.7092 (tp30) REVERT: B 80 LEU cc_start: 0.8622 (mp) cc_final: 0.7615 (tt) REVERT: B 84 LEU cc_start: 0.8238 (mt) cc_final: 0.8031 (mp) REVERT: B 89 LYS cc_start: 0.8322 (mmmt) cc_final: 0.8039 (mmmt) REVERT: B 92 ASP cc_start: 0.7940 (t0) cc_final: 0.7494 (t0) REVERT: B 98 LEU cc_start: 0.6993 (tp) cc_final: 0.5956 (tp) REVERT: B 101 MET cc_start: 0.6856 (ptt) cc_final: 0.6478 (pmm) REVERT: B 109 GLU cc_start: 0.6331 (pm20) cc_final: 0.5898 (pm20) REVERT: B 123 ILE cc_start: 0.8943 (OUTLIER) cc_final: 0.8687 (tp) REVERT: B 129 LYS cc_start: 0.8275 (ttpp) cc_final: 0.7897 (ttpp) REVERT: B 131 ILE cc_start: 0.8571 (OUTLIER) cc_final: 0.8262 (tp) REVERT: B 135 GLU cc_start: 0.6995 (mm-30) cc_final: 0.6664 (mm-30) REVERT: B 136 PHE cc_start: 0.7690 (t80) cc_final: 0.7397 (t80) REVERT: B 151 VAL cc_start: 0.8514 (m) cc_final: 0.8261 (p) REVERT: B 157 MET cc_start: 0.7326 (ttp) cc_final: 0.6887 (ttp) REVERT: B 161 LYS cc_start: 0.7943 (mtmm) cc_final: 0.7113 (mtmm) REVERT: B 168 ILE cc_start: 0.8029 (mt) cc_final: 0.7507 (pt) REVERT: B 171 MET cc_start: 0.6634 (mmm) cc_final: 0.6390 (mmm) REVERT: B 175 LYS cc_start: 0.7708 (ptmt) cc_final: 0.7141 (ptmt) REVERT: B 179 GLN cc_start: 0.8004 (mp10) cc_final: 0.7353 (mp10) REVERT: B 185 HIS cc_start: 0.7520 (t70) cc_final: 0.7013 (t70) REVERT: B 210 LEU cc_start: 0.7721 (mt) cc_final: 0.7415 (tt) REVERT: B 227 ASN cc_start: 0.5529 (m-40) cc_final: 0.5203 (m110) REVERT: B 248 LEU cc_start: 0.7262 (OUTLIER) cc_final: 0.6940 (tp) REVERT: B 258 ASP cc_start: 0.6806 (OUTLIER) cc_final: 0.6369 (m-30) REVERT: B 271 PHE cc_start: 0.7523 (t80) cc_final: 0.7115 (t80) REVERT: C 8 ARG cc_start: 0.7879 (mtp85) cc_final: 0.7581 (mtt-85) REVERT: C 16 PHE cc_start: 0.7385 (t80) cc_final: 0.6982 (t80) REVERT: C 23 ARG cc_start: 0.7673 (mtm-85) cc_final: 0.6401 (mtm-85) REVERT: C 24 LYS cc_start: 0.8154 (ttpp) cc_final: 0.7930 (ttpp) REVERT: C 29 MET cc_start: 0.7476 (mtp) cc_final: 0.7087 (mtp) REVERT: C 33 ARG cc_start: 0.7478 (ptm160) cc_final: 0.7179 (ptm160) REVERT: C 41 GLU cc_start: 0.7040 (OUTLIER) cc_final: 0.6800 (tt0) REVERT: C 44 CYS cc_start: 0.7496 (m) cc_final: 0.7268 (m) REVERT: C 61 LYS cc_start: 0.8458 (tppt) cc_final: 0.8043 (tppt) REVERT: C 98 LEU cc_start: 0.8334 (tp) cc_final: 0.8015 (tp) REVERT: C 101 MET cc_start: 0.7294 (ppp) cc_final: 0.6858 (ppp) REVERT: C 122 LEU cc_start: 0.8591 (mt) cc_final: 0.8301 (mt) REVERT: C 129 LYS cc_start: 0.8787 (mttp) cc_final: 0.7445 (mtmm) REVERT: C 134 ASP cc_start: 0.6795 (m-30) cc_final: 0.6389 (m-30) REVERT: C 135 GLU cc_start: 0.7018 (mm-30) cc_final: 0.6508 (mm-30) REVERT: C 153 ASN cc_start: 0.8481 (m-40) cc_final: 0.7957 (m110) REVERT: C 211 GLU cc_start: 0.7312 (OUTLIER) cc_final: 0.6963 (pp20) REVERT: C 241 ASN cc_start: 0.7641 (t0) cc_final: 0.7310 (t0) REVERT: C 251 GLN cc_start: 0.8078 (mm-40) cc_final: 0.7412 (mm110) REVERT: C 273 SER cc_start: 0.8196 (m) cc_final: 0.7907 (t) REVERT: C 279 ASP cc_start: 0.6739 (p0) cc_final: 0.6419 (p0) REVERT: D 8 ARG cc_start: 0.8000 (ptp-110) cc_final: 0.7344 (ptp-110) REVERT: D 29 MET cc_start: 0.6988 (OUTLIER) cc_final: 0.6611 (mmp) REVERT: D 31 ARG cc_start: 0.7385 (ttt90) cc_final: 0.7141 (ttp80) REVERT: D 37 ASP cc_start: 0.7343 (p0) cc_final: 0.6972 (p0) REVERT: D 41 GLU cc_start: 0.7306 (OUTLIER) cc_final: 0.7070 (mp0) REVERT: D 60 LYS cc_start: 0.8120 (mmmt) cc_final: 0.7818 (mmtp) REVERT: D 61 LYS cc_start: 0.8462 (tppt) cc_final: 0.7747 (tppt) REVERT: D 62 TYR cc_start: 0.8923 (t80) cc_final: 0.8672 (t80) REVERT: D 64 ASN cc_start: 0.8632 (t0) cc_final: 0.8368 (t0) REVERT: D 96 GLU cc_start: 0.7954 (pp20) cc_final: 0.7344 (tm-30) REVERT: D 114 ARG cc_start: 0.7503 (ptp-170) cc_final: 0.7245 (ptp-170) REVERT: D 148 LEU cc_start: 0.7649 (OUTLIER) cc_final: 0.7300 (pp) REVERT: D 153 ASN cc_start: 0.8585 (m-40) cc_final: 0.8336 (m-40) REVERT: D 173 TYR cc_start: 0.8200 (p90) cc_final: 0.7767 (p90) REVERT: D 191 GLN cc_start: 0.7471 (mp10) cc_final: 0.6757 (mp10) REVERT: D 212 TYR cc_start: 0.7523 (m-10) cc_final: 0.7137 (m-10) REVERT: D 213 LEU cc_start: 0.8143 (OUTLIER) cc_final: 0.7848 (tt) REVERT: D 237 PHE cc_start: 0.7013 (t80) cc_final: 0.6663 (t80) REVERT: D 241 ASN cc_start: 0.7525 (m-40) cc_final: 0.7255 (m-40) REVERT: D 258 ASP cc_start: 0.6876 (OUTLIER) cc_final: 0.6450 (m-30) REVERT: D 261 HIS cc_start: 0.6282 (m90) cc_final: 0.5852 (m-70) REVERT: D 265 THR cc_start: 0.6741 (OUTLIER) cc_final: 0.6310 (p) REVERT: D 275 LEU cc_start: 0.7759 (mt) cc_final: 0.7492 (tt) REVERT: D 279 ASP cc_start: 0.5653 (t0) cc_final: 0.5409 (t0) REVERT: D 296 GLU cc_start: 0.7001 (OUTLIER) cc_final: 0.6744 (tm-30) REVERT: D 297 ASP cc_start: 0.6871 (p0) cc_final: 0.6522 (p0) REVERT: D 308 TRP cc_start: 0.7851 (m100) cc_final: 0.7505 (m100) REVERT: E 31 ARG cc_start: 0.8384 (ttt90) cc_final: 0.8172 (mtp85) REVERT: E 41 GLU cc_start: 0.7163 (OUTLIER) cc_final: 0.6738 (tp30) REVERT: E 60 LYS cc_start: 0.8364 (mttm) cc_final: 0.7970 (mmtp) REVERT: E 61 LYS cc_start: 0.8270 (tppt) cc_final: 0.7927 (tppt) REVERT: E 109 GLU cc_start: 0.7132 (pp20) cc_final: 0.6192 (pm20) REVERT: E 114 ARG cc_start: 0.7329 (ptp-110) cc_final: 0.6739 (mtp85) REVERT: E 118 ARG cc_start: 0.7828 (ttm170) cc_final: 0.7391 (ttm-80) REVERT: E 129 LYS cc_start: 0.8422 (mmtt) cc_final: 0.8085 (mmtt) REVERT: E 141 GLU cc_start: 0.7013 (tm-30) cc_final: 0.6658 (tm-30) REVERT: E 146 ARG cc_start: 0.7611 (ptm160) cc_final: 0.7364 (ttt90) REVERT: E 150 GLN cc_start: 0.7865 (mp10) cc_final: 0.7620 (mp10) REVERT: E 153 ASN cc_start: 0.8270 (m-40) cc_final: 0.8070 (m-40) REVERT: E 175 LYS cc_start: 0.8420 (ptmt) cc_final: 0.7817 (ttpp) REVERT: E 176 VAL cc_start: 0.8519 (m) cc_final: 0.8106 (p) REVERT: E 195 ARG cc_start: 0.6745 (mtp-110) cc_final: 0.6401 (mtp180) REVERT: E 210 LEU cc_start: 0.8311 (mt) cc_final: 0.7893 (mt) REVERT: E 211 GLU cc_start: 0.7788 (OUTLIER) cc_final: 0.7387 (pp20) REVERT: E 212 TYR cc_start: 0.7597 (m-10) cc_final: 0.6830 (m-80) REVERT: E 217 LEU cc_start: 0.7889 (OUTLIER) cc_final: 0.7523 (mp) REVERT: E 233 LYS cc_start: 0.7348 (OUTLIER) cc_final: 0.6943 (pttm) REVERT: E 246 ARG cc_start: 0.8151 (tpt-90) cc_final: 0.7720 (tpp80) REVERT: E 255 GLU cc_start: 0.7220 (mt-10) cc_final: 0.6840 (tt0) REVERT: E 276 THR cc_start: 0.7792 (t) cc_final: 0.7512 (m) REVERT: E 277 SER cc_start: 0.7917 (p) cc_final: 0.7645 (p) REVERT: E 282 ASN cc_start: 0.7391 (p0) cc_final: 0.7086 (p0) REVERT: E 285 LYS cc_start: 0.6428 (tptt) cc_final: 0.6053 (tptt) REVERT: F 8 ARG cc_start: 0.8335 (ttm-80) cc_final: 0.7921 (mtp-110) REVERT: F 13 LYS cc_start: 0.8831 (tptt) cc_final: 0.8302 (tptm) REVERT: F 23 ARG cc_start: 0.8151 (mtm110) cc_final: 0.7724 (mtm-85) REVERT: F 26 LEU cc_start: 0.7748 (mt) cc_final: 0.7380 (pp) REVERT: F 29 MET cc_start: 0.7095 (mtp) cc_final: 0.6704 (mtp) REVERT: F 32 CYS cc_start: 0.8435 (m) cc_final: 0.7750 (m) REVERT: F 39 GLU cc_start: 0.6801 (mp0) cc_final: 0.6377 (mp0) REVERT: F 45 MET cc_start: 0.7522 (ttm) cc_final: 0.6759 (ptp) REVERT: F 82 ILE cc_start: 0.7328 (OUTLIER) cc_final: 0.7118 (mm) REVERT: F 89 LYS cc_start: 0.7540 (mmmt) cc_final: 0.7240 (mmmt) REVERT: F 96 GLU cc_start: 0.7531 (pp20) cc_final: 0.7189 (pp20) REVERT: F 109 GLU cc_start: 0.8038 (pm20) cc_final: 0.7495 (tm-30) REVERT: F 118 ARG cc_start: 0.7661 (mtm110) cc_final: 0.7208 (mtm110) REVERT: F 135 GLU cc_start: 0.6647 (mm-30) cc_final: 0.6087 (mm-30) REVERT: F 150 GLN cc_start: 0.7361 (mm-40) cc_final: 0.6671 (mm-40) REVERT: F 153 ASN cc_start: 0.8325 (m110) cc_final: 0.7844 (m110) REVERT: F 155 LEU cc_start: 0.8669 (OUTLIER) cc_final: 0.8362 (mt) REVERT: F 156 LYS cc_start: 0.8343 (ttpp) cc_final: 0.7767 (ttmm) REVERT: F 160 ASN cc_start: 0.8225 (m-40) cc_final: 0.7972 (m-40) REVERT: F 161 LYS cc_start: 0.8666 (ttmm) cc_final: 0.8432 (ttmm) REVERT: F 171 MET cc_start: 0.7049 (mmm) cc_final: 0.5942 (mmm) REVERT: F 175 LYS cc_start: 0.8095 (ptmt) cc_final: 0.7191 (ptmt) REVERT: F 179 GLN cc_start: 0.8292 (mt0) cc_final: 0.7534 (mt0) REVERT: F 191 GLN cc_start: 0.6218 (mp10) cc_final: 0.5734 (mp-120) REVERT: F 230 LEU cc_start: 0.8250 (mp) cc_final: 0.7822 (mt) REVERT: F 233 LYS cc_start: 0.7988 (pttm) cc_final: 0.7661 (pttm) REVERT: F 255 GLU cc_start: 0.8095 (tt0) cc_final: 0.7734 (tt0) REVERT: F 269 PHE cc_start: 0.7170 (t80) cc_final: 0.6664 (t80) REVERT: F 271 PHE cc_start: 0.7636 (t80) cc_final: 0.7220 (t80) REVERT: G 11 ARG cc_start: 0.7764 (tmm-80) cc_final: 0.7259 (tmm-80) REVERT: G 14 ARG cc_start: 0.8088 (mpp80) cc_final: 0.7768 (mpp80) REVERT: G 29 MET cc_start: 0.6813 (mtp) cc_final: 0.6264 (mtp) REVERT: G 60 LYS cc_start: 0.8138 (mmmt) cc_final: 0.7594 (tptp) REVERT: G 61 LYS cc_start: 0.8178 (tppt) cc_final: 0.7332 (tppt) REVERT: G 121 GLU cc_start: 0.5752 (OUTLIER) cc_final: 0.5222 (pp20) REVERT: G 134 ASP cc_start: 0.5948 (OUTLIER) cc_final: 0.5413 (m-30) REVERT: G 141 GLU cc_start: 0.6784 (tp30) cc_final: 0.6404 (tp30) REVERT: G 150 GLN cc_start: 0.7949 (mm-40) cc_final: 0.7659 (mm-40) REVERT: G 171 MET cc_start: 0.7083 (mmm) cc_final: 0.6726 (mmm) REVERT: G 206 PHE cc_start: 0.6826 (p90) cc_final: 0.6539 (p90) REVERT: G 210 LEU cc_start: 0.8132 (mt) cc_final: 0.6616 (tt) REVERT: G 211 GLU cc_start: 0.8254 (tm-30) cc_final: 0.7791 (pp20) REVERT: G 214 ASP cc_start: 0.7486 (m-30) cc_final: 0.6869 (m-30) REVERT: H 11 ARG cc_start: 0.7782 (tmm-80) cc_final: 0.7296 (tmm-80) REVERT: H 60 LYS cc_start: 0.8638 (mmmt) cc_final: 0.7791 (mmmm) REVERT: H 101 MET cc_start: 0.4707 (ppp) cc_final: 0.4321 (ppp) REVERT: H 117 LYS cc_start: 0.8413 (tmtt) cc_final: 0.7928 (tmtt) REVERT: H 118 ARG cc_start: 0.7849 (ttm170) cc_final: 0.7137 (ttm170) REVERT: H 121 GLU cc_start: 0.6545 (pp20) cc_final: 0.5899 (pp20) REVERT: H 141 GLU cc_start: 0.5762 (tp30) cc_final: 0.5421 (tp30) REVERT: H 153 ASN cc_start: 0.8386 (m-40) cc_final: 0.8028 (m-40) REVERT: H 156 LYS cc_start: 0.8202 (mmtp) cc_final: 0.7947 (mmtp) REVERT: H 161 LYS cc_start: 0.8145 (ptmt) cc_final: 0.7870 (ptmm) REVERT: H 248 LEU cc_start: 0.6978 (OUTLIER) cc_final: 0.6532 (mp) REVERT: I 61 LYS cc_start: 0.8180 (tppt) cc_final: 0.7656 (tppt) REVERT: I 101 MET cc_start: 0.6398 (ppp) cc_final: 0.5994 (ppp) REVERT: I 114 ARG cc_start: 0.7666 (mtm180) cc_final: 0.6147 (mtm180) REVERT: I 132 ILE cc_start: 0.7681 (mm) cc_final: 0.7293 (tp) REVERT: I 135 GLU cc_start: 0.5922 (mm-30) cc_final: 0.5299 (mm-30) REVERT: I 156 LYS cc_start: 0.8539 (ttpp) cc_final: 0.8189 (ttpp) REVERT: I 161 LYS cc_start: 0.8350 (mtmm) cc_final: 0.7819 (ttmm) REVERT: I 171 MET cc_start: 0.7472 (mmm) cc_final: 0.7216 (mmm) REVERT: I 208 THR cc_start: 0.6313 (OUTLIER) cc_final: 0.5645 (p) REVERT: I 212 TYR cc_start: 0.6883 (m-10) cc_final: 0.6676 (m-10) REVERT: I 247 ASN cc_start: 0.7574 (t0) cc_final: 0.7315 (t0) REVERT: I 258 ASP cc_start: 0.6613 (OUTLIER) cc_final: 0.6300 (m-30) REVERT: I 271 PHE cc_start: 0.7529 (t80) cc_final: 0.6781 (t80) REVERT: I 280 LYS cc_start: 0.8460 (mmtm) cc_final: 0.8077 (mmtm) REVERT: I 300 ARG cc_start: 0.6844 (ttp80) cc_final: 0.5947 (ttp80) REVERT: J 29 MET cc_start: 0.7417 (mtp) cc_final: 0.6768 (mtp) REVERT: J 30 ASP cc_start: 0.7600 (m-30) cc_final: 0.7367 (m-30) REVERT: J 45 MET cc_start: 0.5826 (ttt) cc_final: 0.5577 (ttm) REVERT: J 60 LYS cc_start: 0.8291 (mmmt) cc_final: 0.7844 (mmmm) REVERT: J 84 LEU cc_start: 0.8332 (mt) cc_final: 0.7739 (mt) REVERT: J 89 LYS cc_start: 0.8336 (mmmt) cc_final: 0.7804 (ttmm) REVERT: J 96 GLU cc_start: 0.7969 (tp30) cc_final: 0.7598 (tm-30) REVERT: J 100 GLU cc_start: 0.7565 (tp30) cc_final: 0.7319 (tp30) REVERT: J 109 GLU cc_start: 0.6519 (OUTLIER) cc_final: 0.6057 (tm-30) REVERT: J 114 ARG cc_start: 0.7372 (mtm110) cc_final: 0.7082 (mtm110) REVERT: J 117 LYS cc_start: 0.8454 (tmtt) cc_final: 0.7985 (tmtt) REVERT: J 118 ARG cc_start: 0.7743 (ttm170) cc_final: 0.7046 (ttm170) REVERT: J 121 GLU cc_start: 0.7778 (pp20) cc_final: 0.7498 (pp20) REVERT: J 122 LEU cc_start: 0.8636 (OUTLIER) cc_final: 0.8287 (mp) REVERT: J 151 VAL cc_start: 0.8823 (m) cc_final: 0.8537 (t) REVERT: J 156 LYS cc_start: 0.8363 (ttpp) cc_final: 0.7655 (ttmm) REVERT: J 157 MET cc_start: 0.7669 (ttp) cc_final: 0.7005 (ttp) REVERT: J 158 ILE cc_start: 0.8323 (tp) cc_final: 0.8049 (tt) REVERT: J 160 ASN cc_start: 0.8302 (m-40) cc_final: 0.7950 (m-40) REVERT: J 161 LYS cc_start: 0.8484 (mtmm) cc_final: 0.7775 (mtmm) REVERT: J 175 LYS cc_start: 0.8285 (ptmt) cc_final: 0.7834 (ptmt) REVERT: J 181 ASN cc_start: 0.8301 (t0) cc_final: 0.8073 (t0) REVERT: J 193 GLU cc_start: 0.7000 (tp30) cc_final: 0.6728 (tp30) REVERT: J 207 LYS cc_start: 0.8897 (mmtm) cc_final: 0.8542 (mmtm) REVERT: J 232 LYS cc_start: 0.8453 (mmtm) cc_final: 0.7923 (mmtm) REVERT: J 255 GLU cc_start: 0.7392 (mt-10) cc_final: 0.7043 (mt-10) REVERT: J 271 PHE cc_start: 0.7201 (t80) cc_final: 0.6866 (t80) REVERT: J 274 LYS cc_start: 0.8700 (mttt) cc_final: 0.8043 (mtmm) REVERT: J 285 LYS cc_start: 0.7926 (ttpp) cc_final: 0.7592 (ttpp) REVERT: K 16 PHE cc_start: 0.7449 (t80) cc_final: 0.6983 (t80) REVERT: K 22 VAL cc_start: 0.8060 (t) cc_final: 0.7820 (p) REVERT: K 26 LEU cc_start: 0.8734 (mt) cc_final: 0.8362 (mt) REVERT: K 29 MET cc_start: 0.7275 (mtp) cc_final: 0.6731 (mtt) REVERT: K 60 LYS cc_start: 0.8335 (mmmt) cc_final: 0.7842 (mmmt) REVERT: K 62 TYR cc_start: 0.8270 (t80) cc_final: 0.8002 (t80) REVERT: K 86 ASP cc_start: 0.7232 (t70) cc_final: 0.6910 (t70) REVERT: K 89 LYS cc_start: 0.8464 (mmmt) cc_final: 0.8180 (mmtm) REVERT: K 98 LEU cc_start: 0.8110 (tp) cc_final: 0.7702 (tt) REVERT: K 117 LYS cc_start: 0.8318 (tmtt) cc_final: 0.7888 (tmtt) REVERT: K 118 ARG cc_start: 0.7532 (ttm170) cc_final: 0.7135 (ttm170) REVERT: K 122 LEU cc_start: 0.9050 (OUTLIER) cc_final: 0.8704 (tt) REVERT: K 150 GLN cc_start: 0.8553 (mp10) cc_final: 0.8291 (mp10) REVERT: K 155 LEU cc_start: 0.7646 (OUTLIER) cc_final: 0.7303 (tt) REVERT: K 157 MET cc_start: 0.7796 (ttp) cc_final: 0.7503 (ttm) REVERT: K 161 LYS cc_start: 0.8971 (tppp) cc_final: 0.8526 (ttmm) REVERT: K 171 MET cc_start: 0.7305 (mmm) cc_final: 0.7054 (mmm) REVERT: K 173 TYR cc_start: 0.8549 (p90) cc_final: 0.8076 (p90) REVERT: K 179 GLN cc_start: 0.7886 (mm-40) cc_final: 0.7504 (mp10) REVERT: K 183 GLN cc_start: 0.7483 (pm20) cc_final: 0.7018 (pm20) REVERT: K 208 THR cc_start: 0.7594 (p) cc_final: 0.7365 (t) REVERT: K 243 ARG cc_start: 0.7784 (ttm-80) cc_final: 0.7284 (ttm-80) REVERT: K 279 ASP cc_start: 0.7824 (p0) cc_final: 0.7384 (t0) REVERT: K 285 LYS cc_start: 0.8080 (tptt) cc_final: 0.7859 (tptm) REVERT: L 23 ARG cc_start: 0.7805 (mtm110) cc_final: 0.7431 (mtm110) REVERT: L 29 MET cc_start: 0.7871 (mtp) cc_final: 0.6630 (mtp) REVERT: L 33 ARG cc_start: 0.6722 (ttp-110) cc_final: 0.6046 (ttp-110) REVERT: L 41 GLU cc_start: 0.7387 (OUTLIER) cc_final: 0.7125 (tt0) REVERT: L 46 MET cc_start: 0.7304 (tmm) cc_final: 0.6254 (tmm) REVERT: L 60 LYS cc_start: 0.8661 (mmmt) cc_final: 0.7874 (mmmt) REVERT: L 62 TYR cc_start: 0.7647 (t80) cc_final: 0.7163 (t80) REVERT: L 65 GLN cc_start: 0.8117 (pp30) cc_final: 0.7825 (pp30) REVERT: L 81 HIS cc_start: 0.6949 (t70) cc_final: 0.6656 (t-170) REVERT: L 89 LYS cc_start: 0.7480 (mmmt) cc_final: 0.7218 (mmmt) REVERT: L 100 GLU cc_start: 0.7321 (OUTLIER) cc_final: 0.6688 (tm-30) REVERT: L 118 ARG cc_start: 0.7661 (OUTLIER) cc_final: 0.7363 (ttm110) REVERT: L 131 ILE cc_start: 0.7596 (OUTLIER) cc_final: 0.7017 (pt) REVERT: L 137 GLN cc_start: 0.8005 (pm20) cc_final: 0.7442 (pm20) REVERT: L 156 LYS cc_start: 0.7970 (ttpp) cc_final: 0.7569 (ttmm) REVERT: L 157 MET cc_start: 0.7601 (tmm) cc_final: 0.6978 (tmm) REVERT: L 161 LYS cc_start: 0.7443 (OUTLIER) cc_final: 0.7072 (ptpp) REVERT: L 175 LYS cc_start: 0.8148 (ptmt) cc_final: 0.7667 (ptpp) REVERT: L 212 TYR cc_start: 0.7442 (m-10) cc_final: 0.7207 (m-10) REVERT: L 213 LEU cc_start: 0.7598 (tp) cc_final: 0.7351 (tp) REVERT: L 235 TYR cc_start: 0.7027 (t80) cc_final: 0.6361 (t80) REVERT: L 241 ASN cc_start: 0.8214 (t0) cc_final: 0.7602 (t0) REVERT: L 248 LEU cc_start: 0.8384 (OUTLIER) cc_final: 0.8120 (pp) REVERT: L 279 ASP cc_start: 0.7482 (p0) cc_final: 0.5973 (t0) REVERT: L 309 GLU cc_start: 0.6980 (pm20) cc_final: 0.6704 (mp0) REVERT: M 28 TYR cc_start: 0.7827 (m-10) cc_final: 0.6955 (m-10) REVERT: M 29 MET cc_start: 0.7003 (mtp) cc_final: 0.6608 (mtp) REVERT: M 30 ASP cc_start: 0.7152 (m-30) cc_final: 0.6755 (m-30) REVERT: M 55 LYS cc_start: 0.8138 (mtmt) cc_final: 0.7871 (mttp) REVERT: M 60 LYS cc_start: 0.8548 (mmmt) cc_final: 0.8089 (mmmt) REVERT: M 84 LEU cc_start: 0.7733 (mt) cc_final: 0.7230 (mt) REVERT: M 95 ARG cc_start: 0.8031 (ptt180) cc_final: 0.7297 (ttp-110) REVERT: M 96 GLU cc_start: 0.7861 (pp20) cc_final: 0.7548 (pp20) REVERT: M 101 MET cc_start: 0.6392 (ppp) cc_final: 0.5807 (ppp) REVERT: M 114 ARG cc_start: 0.7747 (tpt170) cc_final: 0.7340 (tpt170) REVERT: M 118 ARG cc_start: 0.7939 (OUTLIER) cc_final: 0.7180 (ttp-170) REVERT: M 133 ILE cc_start: 0.8704 (OUTLIER) cc_final: 0.7619 (mp) REVERT: M 136 PHE cc_start: 0.7417 (t80) cc_final: 0.6968 (t80) REVERT: M 153 ASN cc_start: 0.6771 (m-40) cc_final: 0.5837 (m-40) REVERT: M 154 TRP cc_start: 0.7514 (t60) cc_final: 0.7188 (t60) REVERT: M 159 LEU cc_start: 0.7906 (tp) cc_final: 0.7697 (tt) REVERT: M 178 LEU cc_start: 0.8469 (OUTLIER) cc_final: 0.8237 (mp) REVERT: M 206 PHE cc_start: 0.7456 (t80) cc_final: 0.7018 (t80) REVERT: M 208 THR cc_start: 0.7507 (OUTLIER) cc_final: 0.6141 (t) REVERT: M 210 LEU cc_start: 0.8428 (mt) cc_final: 0.7895 (mt) REVERT: M 211 GLU cc_start: 0.7744 (OUTLIER) cc_final: 0.6186 (pp20) REVERT: M 212 TYR cc_start: 0.7017 (m-10) cc_final: 0.6203 (m-80) REVERT: M 215 LYS cc_start: 0.8567 (OUTLIER) cc_final: 0.8195 (pttt) REVERT: M 220 GLU cc_start: 0.6173 (OUTLIER) cc_final: 0.5772 (pm20) REVERT: M 232 LYS cc_start: 0.7913 (tttp) cc_final: 0.7698 (tttp) REVERT: M 235 TYR cc_start: 0.7266 (t80) cc_final: 0.6669 (t80) REVERT: M 241 ASN cc_start: 0.7042 (t0) cc_final: 0.6800 (t0) REVERT: M 245 LEU cc_start: 0.8075 (tt) cc_final: 0.7665 (pp) REVERT: M 255 GLU cc_start: 0.6717 (mt-10) cc_final: 0.6311 (mt-10) REVERT: M 271 PHE cc_start: 0.7421 (t80) cc_final: 0.6433 (t80) REVERT: M 275 LEU cc_start: 0.8755 (OUTLIER) cc_final: 0.7846 (mp) REVERT: M 284 TRP cc_start: 0.6906 (t60) cc_final: 0.6150 (t60) REVERT: M 285 LYS cc_start: 0.8808 (tptt) cc_final: 0.8471 (mptt) REVERT: N 41 GLU cc_start: 0.5815 (OUTLIER) cc_final: 0.5426 (tp30) REVERT: N 45 MET cc_start: 0.7228 (mmp) cc_final: 0.6694 (mmp) REVERT: N 89 LYS cc_start: 0.7576 (mmmt) cc_final: 0.7245 (mmmt) REVERT: N 234 LEU cc_start: 0.7415 (mt) cc_final: 0.7059 (mm) REVERT: N 237 PHE cc_start: 0.6375 (t80) cc_final: 0.6016 (t80) REVERT: N 242 MET cc_start: 0.6676 (tmm) cc_final: 0.6466 (tmm) REVERT: N 243 ARG cc_start: 0.7946 (mtp85) cc_final: 0.7645 (mmm-85) REVERT: N 245 LEU cc_start: 0.8117 (tt) cc_final: 0.7625 (pp) REVERT: N 248 LEU cc_start: 0.8464 (OUTLIER) cc_final: 0.8087 (pp) REVERT: N 271 PHE cc_start: 0.7241 (t80) cc_final: 0.6890 (t80) REVERT: N 300 ARG cc_start: 0.6992 (tpp80) cc_final: 0.6719 (tpp80) outliers start: 237 outliers final: 146 residues processed: 1408 average time/residue: 0.2647 time to fit residues: 578.3957 Evaluate side-chains 1461 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 195 poor density : 1266 time to evaluate : 1.296 ------------------------------------------------------------------------------- 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 82 ILE Chi-restraints excluded: chain A residue 100 GLU Chi-restraints excluded: chain A residue 114 ARG Chi-restraints excluded: chain A residue 115 LEU Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 4 THR Chi-restraints excluded: chain B residue 6 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 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 18 SER Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 110 THR Chi-restraints excluded: chain C residue 121 GLU Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 161 LYS Chi-restraints excluded: chain C residue 175 LYS Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 211 GLU Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 24 LYS 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 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 265 THR Chi-restraints excluded: chain D residue 286 ASN Chi-restraints excluded: chain D residue 296 GLU Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 46 MET Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 116 THR Chi-restraints excluded: chain E residue 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 258 ASP Chi-restraints excluded: chain E residue 262 GLU Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain E residue 311 TYR Chi-restraints excluded: chain F residue 19 THR Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 63 LEU Chi-restraints excluded: chain F residue 81 HIS Chi-restraints excluded: chain F residue 82 ILE Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 92 ASP Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 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 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 156 LYS Chi-restraints excluded: chain G residue 208 THR Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain G residue 274 LYS Chi-restraints excluded: chain G residue 275 LEU 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 205 VAL Chi-restraints excluded: chain H residue 248 LEU Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain H residue 277 SER Chi-restraints excluded: chain H residue 297 ASP 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 147 VAL Chi-restraints excluded: chain I residue 178 LEU Chi-restraints excluded: chain I residue 208 THR 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 81 HIS Chi-restraints excluded: chain J residue 101 MET Chi-restraints excluded: chain J residue 109 GLU 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 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 82 ILE Chi-restraints excluded: chain K residue 95 ARG 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 155 LEU Chi-restraints excluded: chain K residue 190 ILE Chi-restraints excluded: chain K residue 192 VAL Chi-restraints excluded: chain K residue 275 LEU Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 63 LEU Chi-restraints excluded: chain L residue 100 GLU Chi-restraints excluded: chain L residue 118 ARG Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 161 LYS Chi-restraints excluded: chain L residue 248 LEU Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain M residue 79 VAL 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 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 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 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 97 LEU Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 105 LEU Chi-restraints excluded: chain N residue 118 ARG Chi-restraints excluded: chain N residue 132 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 248 LEU Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 265 THR Chi-restraints excluded: chain N residue 275 LEU Chi-restraints excluded: chain N residue 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: 1.9990 chunk 153 optimal weight: 0.9980 chunk 207 optimal weight: 6.9990 chunk 254 optimal weight: 8.9990 chunk 292 optimal weight: 0.2980 chunk 385 optimal weight: 0.8980 chunk 239 optimal weight: 10.0000 chunk 13 optimal weight: 7.9990 chunk 119 optimal weight: 0.9990 overall best weight: 1.0384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 87 ASN B 191 GLN ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 185 HIS ** H 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 87 ASN J 145 ASN J 239 GLN K 191 GLN ** 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** M 314 HIS ** N 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4351 r_free = 0.4351 target = 0.171431 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3921 r_free = 0.3921 target = 0.138375 restraints weight = 71242.820| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.3981 r_free = 0.3981 target = 0.143024 restraints weight = 39123.685| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.4020 r_free = 0.4020 target = 0.146081 restraints weight = 25134.329| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 44)----------------| | r_work = 0.4047 r_free = 0.4047 target = 0.148174 restraints weight = 18175.891| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.4063 r_free = 0.4063 target = 0.149497 restraints weight = 14346.672| |-----------------------------------------------------------------------------| r_work (final): 0.4059 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6607 moved from start: 0.5008 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 37270 Z= 0.163 Angle : 0.824 17.020 50798 Z= 0.407 Chirality : 0.048 0.250 5678 Planarity : 0.005 0.067 6232 Dihedral : 15.818 94.867 5704 Min Nonbonded Distance : 2.393 Molprobity Statistics. All-atom Clashscore : 15.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.25 % Favored : 91.75 % Rotamer: Outliers : 5.70 % Allowed : 34.59 % Favored : 59.70 % 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: -1.56 (0.13), residues: 4326 helix: -0.19 (0.11), residues: 2338 sheet: -1.85 (0.26), residues: 476 loop : -1.94 (0.16), residues: 1512 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.017 0.001 ARG B 8 TYR 0.046 0.002 TYR H 212 PHE 0.035 0.002 PHE E 271 TRP 0.011 0.001 TRP G 284 HIS 0.037 0.002 HIS F 81 Details of bonding type rmsd/Z covalent geometry : bond 0.00376 / 0.16 (37268) covalent geometry : angle 0.82415 / 0.41 (50798) hydrogen bonds : bond 0.03620 / 2.42 ( 1481) hydrogen bonds : angle 4.24392 / 3.04 ( 4320) Misc. bond : bond 0.00052 / 0.03 ( 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 1513 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 214 poor density : 1299 time to evaluate : 1.327 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 5 ARG cc_start: 0.7919 (mmm160) cc_final: 0.7291 (mmm160) REVERT: A 9 ILE cc_start: 0.6755 (OUTLIER) cc_final: 0.6320 (mt) REVERT: A 24 LYS cc_start: 0.8934 (ptmt) cc_final: 0.8574 (ptmm) REVERT: A 26 LEU cc_start: 0.7650 (tt) cc_final: 0.6714 (pp) REVERT: A 29 MET cc_start: 0.7703 (mtp) cc_final: 0.7459 (mtp) REVERT: A 31 ARG cc_start: 0.7773 (OUTLIER) cc_final: 0.7495 (ttp80) REVERT: A 34 ASP cc_start: 0.7064 (m-30) cc_final: 0.6821 (m-30) REVERT: A 77 ILE cc_start: 0.7084 (OUTLIER) cc_final: 0.6691 (pt) REVERT: A 89 LYS cc_start: 0.8126 (mmmt) cc_final: 0.7695 (mmmt) REVERT: A 95 ARG cc_start: 0.7946 (ptt180) cc_final: 0.7395 (ttp-170) REVERT: A 100 GLU cc_start: 0.7813 (OUTLIER) cc_final: 0.7369 (tm-30) REVERT: A 114 ARG cc_start: 0.6454 (OUTLIER) cc_final: 0.5692 (mtm-85) REVERT: A 117 LYS cc_start: 0.8421 (tmtt) cc_final: 0.8169 (tmtt) REVERT: A 136 PHE cc_start: 0.7018 (t80) cc_final: 0.6542 (m-80) REVERT: A 141 GLU cc_start: 0.5898 (tp30) cc_final: 0.5638 (tp30) REVERT: A 153 ASN cc_start: 0.8714 (m110) cc_final: 0.8411 (m110) REVERT: A 154 TRP cc_start: 0.8381 (t60) cc_final: 0.8154 (t60) REVERT: A 157 MET cc_start: 0.8095 (ttp) cc_final: 0.7785 (ttp) REVERT: A 185 HIS cc_start: 0.7044 (t70) cc_final: 0.6522 (t-170) REVERT: A 212 TYR cc_start: 0.7800 (m-10) cc_final: 0.7487 (m-10) REVERT: A 234 LEU cc_start: 0.7193 (OUTLIER) cc_final: 0.6970 (mt) REVERT: A 241 ASN cc_start: 0.7207 (t0) cc_final: 0.6865 (t0) REVERT: B 11 ARG cc_start: 0.7416 (OUTLIER) cc_final: 0.6705 (tmt170) REVERT: B 17 VAL cc_start: 0.7350 (m) cc_final: 0.6832 (p) REVERT: B 24 LYS cc_start: 0.8393 (tttt) cc_final: 0.7996 (ttpt) REVERT: B 28 TYR cc_start: 0.7953 (m-10) cc_final: 0.7273 (m-10) REVERT: B 31 ARG cc_start: 0.7648 (ttt90) cc_final: 0.7232 (ttt90) REVERT: B 41 GLU cc_start: 0.7452 (tp30) cc_final: 0.6934 (tp30) REVERT: B 45 MET cc_start: 0.5501 (ttp) cc_final: 0.5300 (ttp) REVERT: B 80 LEU cc_start: 0.8622 (mp) cc_final: 0.7593 (tt) REVERT: B 82 ILE cc_start: 0.8154 (mp) cc_final: 0.7857 (mp) REVERT: B 84 LEU cc_start: 0.8285 (mt) cc_final: 0.8044 (mp) REVERT: B 89 LYS cc_start: 0.8213 (mmmt) cc_final: 0.7826 (mmmt) REVERT: B 92 ASP cc_start: 0.8005 (t0) cc_final: 0.7390 (t0) REVERT: B 98 LEU cc_start: 0.6986 (tp) cc_final: 0.6628 (tp) REVERT: B 109 GLU cc_start: 0.6489 (pm20) cc_final: 0.6074 (pm20) REVERT: B 123 ILE cc_start: 0.8972 (OUTLIER) cc_final: 0.8698 (tp) REVERT: B 129 LYS cc_start: 0.8280 (ttpp) cc_final: 0.7877 (ttpp) REVERT: B 131 ILE cc_start: 0.8594 (OUTLIER) cc_final: 0.8269 (tp) REVERT: B 135 GLU cc_start: 0.6999 (mm-30) cc_final: 0.6660 (mm-30) REVERT: B 136 PHE cc_start: 0.7701 (t80) cc_final: 0.7388 (t80) REVERT: B 138 HIS cc_start: 0.7822 (m-70) cc_final: 0.7305 (m170) REVERT: B 157 MET cc_start: 0.7335 (ttp) cc_final: 0.6862 (ttp) REVERT: B 161 LYS cc_start: 0.7964 (mtmm) cc_final: 0.7136 (mtmm) REVERT: B 168 ILE cc_start: 0.7984 (mt) cc_final: 0.7518 (pt) REVERT: B 171 MET cc_start: 0.6688 (mmm) cc_final: 0.6433 (mmm) REVERT: B 179 GLN cc_start: 0.8074 (mp10) cc_final: 0.7387 (mp10) REVERT: B 185 HIS cc_start: 0.7422 (t70) cc_final: 0.6926 (t70) REVERT: B 191 GLN cc_start: 0.7964 (OUTLIER) cc_final: 0.7641 (mp10) REVERT: B 210 LEU cc_start: 0.7738 (mt) cc_final: 0.7233 (tt) REVERT: B 227 ASN cc_start: 0.5505 (m-40) cc_final: 0.5269 (m110) REVERT: B 242 MET cc_start: 0.7370 (tpp) cc_final: 0.6908 (ttt) REVERT: B 248 LEU cc_start: 0.7280 (OUTLIER) cc_final: 0.6927 (tp) REVERT: B 258 ASP cc_start: 0.6829 (OUTLIER) cc_final: 0.6408 (m-30) REVERT: B 271 PHE cc_start: 0.7564 (t80) cc_final: 0.7117 (t80) REVERT: C 14 ARG cc_start: 0.6406 (mtm110) cc_final: 0.6108 (mtm110) REVERT: C 16 PHE cc_start: 0.7424 (t80) cc_final: 0.6983 (t80) REVERT: C 29 MET cc_start: 0.7533 (mtp) cc_final: 0.7161 (mtp) REVERT: C 41 GLU cc_start: 0.7257 (OUTLIER) cc_final: 0.7006 (tt0) REVERT: C 44 CYS cc_start: 0.7537 (m) cc_final: 0.7288 (m) REVERT: C 61 LYS cc_start: 0.8464 (tppt) cc_final: 0.8028 (tppt) REVERT: C 98 LEU cc_start: 0.8322 (tp) cc_final: 0.8015 (tp) REVERT: C 101 MET cc_start: 0.7279 (ppp) cc_final: 0.6825 (ppp) REVERT: C 122 LEU cc_start: 0.8608 (mt) cc_final: 0.8355 (mt) REVERT: C 128 VAL cc_start: 0.8820 (t) cc_final: 0.8311 (p) REVERT: C 129 LYS cc_start: 0.8800 (mttp) cc_final: 0.7974 (mtmm) REVERT: C 134 ASP cc_start: 0.6812 (m-30) cc_final: 0.6368 (m-30) REVERT: C 135 GLU cc_start: 0.7046 (mm-30) cc_final: 0.6549 (mm-30) REVERT: C 137 GLN cc_start: 0.8167 (pm20) cc_final: 0.7493 (pm20) REVERT: C 153 ASN cc_start: 0.8446 (m-40) cc_final: 0.7558 (m110) REVERT: C 199 TYR cc_start: 0.4503 (p90) cc_final: 0.4125 (p90) REVERT: C 211 GLU cc_start: 0.7329 (pp20) cc_final: 0.6932 (pp20) REVERT: C 235 TYR cc_start: 0.6414 (t80) cc_final: 0.6034 (t80) REVERT: C 241 ASN cc_start: 0.7611 (t0) cc_final: 0.7370 (t0) REVERT: C 251 GLN cc_start: 0.8093 (mm-40) cc_final: 0.7381 (mm110) REVERT: C 273 SER cc_start: 0.8258 (m) cc_final: 0.7981 (t) REVERT: D 8 ARG cc_start: 0.8025 (ptp-110) cc_final: 0.7726 (ptp-110) REVERT: D 29 MET cc_start: 0.7028 (OUTLIER) cc_final: 0.6611 (mmp) REVERT: D 31 ARG cc_start: 0.7305 (ttt90) cc_final: 0.7062 (ttp80) REVERT: D 37 ASP cc_start: 0.7167 (p0) cc_final: 0.6772 (p0) REVERT: D 41 GLU cc_start: 0.7310 (OUTLIER) cc_final: 0.7068 (mp0) REVERT: D 60 LYS cc_start: 0.8135 (mmmt) cc_final: 0.7829 (mmtp) REVERT: D 61 LYS cc_start: 0.8476 (tppt) cc_final: 0.7754 (tppt) REVERT: D 62 TYR cc_start: 0.8921 (t80) cc_final: 0.8678 (t80) REVERT: D 64 ASN cc_start: 0.8538 (t0) cc_final: 0.8214 (t0) REVERT: D 96 GLU cc_start: 0.7831 (pp20) cc_final: 0.7349 (tm-30) REVERT: D 114 ARG cc_start: 0.7486 (ptp-170) cc_final: 0.7255 (ptp-170) REVERT: D 148 LEU cc_start: 0.7695 (OUTLIER) cc_final: 0.7376 (pp) REVERT: D 173 TYR cc_start: 0.8225 (p90) cc_final: 0.7837 (p90) REVERT: D 184 LEU cc_start: 0.8455 (mt) cc_final: 0.8200 (mp) REVERT: D 188 PHE cc_start: 0.7419 (m-10) cc_final: 0.7181 (m-10) REVERT: D 191 GLN cc_start: 0.7469 (mp10) cc_final: 0.6857 (mp10) REVERT: D 212 TYR cc_start: 0.7351 (m-10) cc_final: 0.6961 (m-10) REVERT: D 213 LEU cc_start: 0.8194 (OUTLIER) cc_final: 0.7916 (tt) REVERT: D 237 PHE cc_start: 0.7103 (t80) cc_final: 0.6666 (t80) REVERT: D 241 ASN cc_start: 0.7501 (m-40) cc_final: 0.7235 (m-40) REVERT: D 258 ASP cc_start: 0.6906 (OUTLIER) cc_final: 0.6475 (m-30) REVERT: D 261 HIS cc_start: 0.6345 (m90) cc_final: 0.5977 (m-70) REVERT: D 265 THR cc_start: 0.6753 (OUTLIER) cc_final: 0.6349 (p) REVERT: D 275 LEU cc_start: 0.7757 (mt) cc_final: 0.7552 (tt) REVERT: D 279 ASP cc_start: 0.5514 (t0) cc_final: 0.5075 (t0) REVERT: D 280 LYS cc_start: 0.7531 (mptt) cc_final: 0.6941 (mppt) REVERT: D 296 GLU cc_start: 0.7049 (OUTLIER) cc_final: 0.6782 (tm-30) REVERT: D 297 ASP cc_start: 0.6862 (p0) cc_final: 0.6570 (p0) REVERT: D 308 TRP cc_start: 0.7912 (m100) cc_final: 0.7069 (m100) REVERT: E 24 LYS cc_start: 0.8361 (tmtt) cc_final: 0.8018 (tmtt) REVERT: E 41 GLU cc_start: 0.7133 (OUTLIER) cc_final: 0.6778 (tp30) REVERT: E 60 LYS cc_start: 0.8375 (mttm) cc_final: 0.7984 (mmtp) REVERT: E 61 LYS cc_start: 0.8261 (tppt) cc_final: 0.7950 (tppt) REVERT: E 109 GLU cc_start: 0.7176 (pp20) cc_final: 0.6190 (pm20) REVERT: E 114 ARG cc_start: 0.7370 (ptp-110) cc_final: 0.6775 (mtp85) REVERT: E 118 ARG cc_start: 0.7853 (ttm170) cc_final: 0.7492 (ttm-80) REVERT: E 124 PRO cc_start: 0.8546 (Cg_exo) cc_final: 0.8256 (Cg_endo) REVERT: E 129 LYS cc_start: 0.8456 (mmtt) cc_final: 0.8119 (mmtt) REVERT: E 146 ARG cc_start: 0.7642 (ptm160) cc_final: 0.7418 (ttt90) REVERT: E 150 GLN cc_start: 0.7872 (mp10) cc_final: 0.7571 (mp10) REVERT: E 153 ASN cc_start: 0.8241 (m-40) cc_final: 0.8039 (m-40) REVERT: E 156 LYS cc_start: 0.8268 (tttt) cc_final: 0.8010 (tptt) REVERT: E 175 LYS cc_start: 0.8448 (ptmt) cc_final: 0.7801 (ttpp) REVERT: E 176 VAL cc_start: 0.8557 (m) cc_final: 0.8112 (p) REVERT: E 187 ARG cc_start: 0.7088 (mtt180) cc_final: 0.6550 (mmt90) REVERT: E 195 ARG cc_start: 0.6802 (mtp-110) cc_final: 0.6595 (mtp180) REVERT: E 210 LEU cc_start: 0.8286 (mt) cc_final: 0.7886 (mt) REVERT: E 211 GLU cc_start: 0.7817 (OUTLIER) cc_final: 0.7390 (pp20) REVERT: E 212 TYR cc_start: 0.7613 (m-10) cc_final: 0.6846 (m-80) REVERT: E 217 LEU cc_start: 0.7888 (OUTLIER) cc_final: 0.7522 (mp) REVERT: E 233 LYS cc_start: 0.7339 (OUTLIER) cc_final: 0.6942 (pttm) REVERT: E 246 ARG cc_start: 0.8177 (tpt-90) cc_final: 0.7750 (tpp80) REVERT: E 276 THR cc_start: 0.7714 (t) cc_final: 0.7491 (m) REVERT: E 282 ASN cc_start: 0.7497 (p0) cc_final: 0.7013 (p0) REVERT: E 285 LYS cc_start: 0.6643 (tptt) cc_final: 0.6398 (tptt) REVERT: F 8 ARG cc_start: 0.8387 (ttm-80) cc_final: 0.7921 (mtp-110) REVERT: F 13 LYS cc_start: 0.8830 (tptt) cc_final: 0.8313 (tptm) REVERT: F 26 LEU cc_start: 0.7814 (mt) cc_final: 0.7446 (pp) REVERT: F 29 MET cc_start: 0.7063 (mtp) cc_final: 0.6683 (mtp) REVERT: F 32 CYS cc_start: 0.8444 (m) cc_final: 0.7493 (m) REVERT: F 39 GLU cc_start: 0.6769 (mp0) cc_final: 0.6250 (mp0) REVERT: F 45 MET cc_start: 0.7531 (ttp) cc_final: 0.6746 (ptp) REVERT: F 89 LYS cc_start: 0.7545 (mmmt) cc_final: 0.7248 (mmmt) REVERT: F 135 GLU cc_start: 0.6553 (mm-30) cc_final: 0.6074 (mm-30) REVERT: F 150 GLN cc_start: 0.7402 (mm-40) cc_final: 0.6693 (mm-40) REVERT: F 153 ASN cc_start: 0.8424 (m110) cc_final: 0.7989 (m110) REVERT: F 155 LEU cc_start: 0.8640 (mt) cc_final: 0.8409 (mt) REVERT: F 156 LYS cc_start: 0.8365 (ttpp) cc_final: 0.7793 (ttmm) REVERT: F 160 ASN cc_start: 0.8236 (m-40) cc_final: 0.7972 (m-40) REVERT: F 161 LYS cc_start: 0.8724 (ttmm) cc_final: 0.8513 (ttmm) REVERT: F 171 MET cc_start: 0.6952 (mmm) cc_final: 0.5968 (mmm) REVERT: F 175 LYS cc_start: 0.8086 (ptmt) cc_final: 0.7134 (ptmt) REVERT: F 179 GLN cc_start: 0.8317 (mt0) cc_final: 0.7493 (mt0) REVERT: F 191 GLN cc_start: 0.6176 (mp10) cc_final: 0.5737 (mp-120) REVERT: F 230 LEU cc_start: 0.8251 (mp) cc_final: 0.7835 (mt) REVERT: F 233 LYS cc_start: 0.7998 (pttm) cc_final: 0.7652 (pttm) REVERT: F 255 GLU cc_start: 0.8155 (tt0) cc_final: 0.7803 (tt0) REVERT: F 269 PHE cc_start: 0.7409 (t80) cc_final: 0.6834 (t80) REVERT: F 271 PHE cc_start: 0.7640 (t80) cc_final: 0.7286 (t80) REVERT: F 288 PHE cc_start: 0.6970 (m-80) cc_final: 0.6451 (m-80) REVERT: G 11 ARG cc_start: 0.7784 (tmm-80) cc_final: 0.7255 (tmm-80) REVERT: G 14 ARG cc_start: 0.8082 (mpp80) cc_final: 0.7784 (mpp80) REVERT: G 29 MET cc_start: 0.6834 (mtp) cc_final: 0.6288 (mtp) REVERT: G 60 LYS cc_start: 0.8153 (mmmt) cc_final: 0.7603 (tptp) REVERT: G 61 LYS cc_start: 0.8173 (tppt) cc_final: 0.7218 (tppt) REVERT: G 121 GLU cc_start: 0.5746 (OUTLIER) cc_final: 0.5214 (pp20) REVERT: G 134 ASP cc_start: 0.5985 (OUTLIER) cc_final: 0.5431 (m-30) REVERT: G 141 GLU cc_start: 0.6777 (tp30) cc_final: 0.6384 (tp30) REVERT: G 150 GLN cc_start: 0.7927 (mm-40) cc_final: 0.7620 (mm-40) REVERT: G 171 MET cc_start: 0.7082 (mmm) cc_final: 0.6732 (mmm) REVERT: G 206 PHE cc_start: 0.6884 (p90) cc_final: 0.6594 (p90) REVERT: G 210 LEU cc_start: 0.8072 (mt) cc_final: 0.6506 (tp) REVERT: G 214 ASP cc_start: 0.7501 (m-30) cc_final: 0.7098 (m-30) REVERT: G 248 LEU cc_start: 0.8356 (tt) cc_final: 0.8113 (tt) REVERT: G 263 THR cc_start: 0.7209 (t) cc_final: 0.6854 (m) REVERT: H 11 ARG cc_start: 0.7793 (tmm-80) cc_final: 0.7300 (tmm-80) REVERT: H 17 VAL cc_start: 0.5784 (OUTLIER) cc_final: 0.4949 (m) REVERT: H 60 LYS cc_start: 0.8641 (mmmt) cc_final: 0.7800 (mmmm) REVERT: H 101 MET cc_start: 0.4723 (ppp) cc_final: 0.4307 (ppp) REVERT: H 117 LYS cc_start: 0.8407 (tmtt) cc_final: 0.7901 (tmtt) REVERT: H 118 ARG cc_start: 0.7866 (ttm170) cc_final: 0.7118 (ttm170) REVERT: H 121 GLU cc_start: 0.6786 (pp20) cc_final: 0.6133 (pp20) REVERT: H 141 GLU cc_start: 0.5927 (tp30) cc_final: 0.5583 (tp30) REVERT: H 153 ASN cc_start: 0.8331 (m-40) cc_final: 0.8103 (m-40) REVERT: H 154 TRP cc_start: 0.7933 (t-100) cc_final: 0.7488 (t-100) REVERT: H 161 LYS cc_start: 0.8154 (ptmt) cc_final: 0.7843 (ptmm) REVERT: H 190 ILE cc_start: 0.7380 (mt) cc_final: 0.7116 (pt) REVERT: H 248 LEU cc_start: 0.6978 (tp) cc_final: 0.6596 (tp) REVERT: I 55 LYS cc_start: 0.7849 (mtmm) cc_final: 0.7457 (mttp) REVERT: I 61 LYS cc_start: 0.8159 (tppt) cc_final: 0.7657 (tppt) REVERT: I 101 MET cc_start: 0.6466 (ppp) cc_final: 0.6056 (ppp) REVERT: I 117 LYS cc_start: 0.8316 (mttt) cc_final: 0.8089 (pttt) REVERT: I 132 ILE cc_start: 0.7526 (mm) cc_final: 0.7250 (tp) REVERT: I 135 GLU cc_start: 0.5947 (mm-30) cc_final: 0.5595 (mm-30) REVERT: I 156 LYS cc_start: 0.8507 (ttpp) cc_final: 0.8195 (ttpp) REVERT: I 161 LYS cc_start: 0.8372 (mtmm) cc_final: 0.7840 (ttmm) REVERT: I 171 MET cc_start: 0.7484 (mmm) cc_final: 0.7220 (mmm) REVERT: I 208 THR cc_start: 0.6377 (OUTLIER) cc_final: 0.5607 (p) REVERT: I 212 TYR cc_start: 0.6873 (m-10) cc_final: 0.6671 (m-10) REVERT: I 242 MET cc_start: 0.8084 (tpp) cc_final: 0.7672 (tmm) REVERT: I 247 ASN cc_start: 0.7536 (t0) cc_final: 0.7315 (t0) REVERT: I 258 ASP cc_start: 0.6623 (OUTLIER) cc_final: 0.6378 (m-30) REVERT: I 271 PHE cc_start: 0.7555 (t80) cc_final: 0.6784 (t80) REVERT: I 280 LYS cc_start: 0.8549 (mmtm) cc_final: 0.8291 (mmtm) REVERT: I 300 ARG cc_start: 0.6798 (ttp80) cc_final: 0.5867 (ttp80) REVERT: J 29 MET cc_start: 0.7417 (mtp) cc_final: 0.6786 (mtp) REVERT: J 30 ASP cc_start: 0.7608 (m-30) cc_final: 0.7376 (m-30) REVERT: J 45 MET cc_start: 0.5898 (ttt) cc_final: 0.5690 (ttm) REVERT: J 60 LYS cc_start: 0.8316 (mmmt) cc_final: 0.7867 (mmmm) REVERT: J 84 LEU cc_start: 0.8312 (mt) cc_final: 0.7692 (mt) REVERT: J 89 LYS cc_start: 0.8207 (mmmt) cc_final: 0.7674 (ttmm) REVERT: J 96 GLU cc_start: 0.8008 (tp30) cc_final: 0.7769 (tp30) REVERT: J 109 GLU cc_start: 0.6503 (tm-30) cc_final: 0.6076 (tm-30) REVERT: J 117 LYS cc_start: 0.8467 (tmtt) cc_final: 0.8001 (tmtt) REVERT: J 118 ARG cc_start: 0.7747 (ttm170) cc_final: 0.7062 (ttm170) REVERT: J 121 GLU cc_start: 0.7757 (pp20) cc_final: 0.7465 (pp20) REVERT: J 122 LEU cc_start: 0.8626 (OUTLIER) cc_final: 0.8306 (mp) REVERT: J 151 VAL cc_start: 0.8804 (m) cc_final: 0.8504 (t) REVERT: J 156 LYS cc_start: 0.8369 (ttpp) cc_final: 0.7689 (ttmm) REVERT: J 157 MET cc_start: 0.7666 (ttp) cc_final: 0.6872 (ttp) REVERT: J 158 ILE cc_start: 0.8339 (tp) cc_final: 0.8054 (tt) REVERT: J 160 ASN cc_start: 0.8277 (m-40) cc_final: 0.7976 (m-40) REVERT: J 161 LYS cc_start: 0.8493 (mtmm) cc_final: 0.7674 (mtmm) REVERT: J 175 LYS cc_start: 0.8352 (ptmt) cc_final: 0.7899 (ptmt) REVERT: J 187 ARG cc_start: 0.7509 (mtt90) cc_final: 0.7088 (mtt90) REVERT: J 193 GLU cc_start: 0.7039 (tp30) cc_final: 0.6703 (tp30) REVERT: J 207 LYS cc_start: 0.8902 (mmtm) cc_final: 0.8535 (mmtm) REVERT: J 232 LYS cc_start: 0.8471 (mmtm) cc_final: 0.7938 (mmtm) REVERT: J 255 GLU cc_start: 0.7388 (mt-10) cc_final: 0.7017 (mt-10) REVERT: J 271 PHE cc_start: 0.7220 (t80) cc_final: 0.6760 (t80) REVERT: J 274 LYS cc_start: 0.8695 (mttt) cc_final: 0.8021 (mttp) REVERT: J 285 LYS cc_start: 0.7989 (ttpp) cc_final: 0.7648 (ttpp) REVERT: K 16 PHE cc_start: 0.7474 (t80) cc_final: 0.6991 (t80) REVERT: K 22 VAL cc_start: 0.8067 (t) cc_final: 0.7817 (p) REVERT: K 26 LEU cc_start: 0.8731 (mt) cc_final: 0.8344 (mt) REVERT: K 29 MET cc_start: 0.7294 (mtp) cc_final: 0.6741 (mtt) REVERT: K 60 LYS cc_start: 0.8365 (mmmt) cc_final: 0.7867 (mmmt) REVERT: K 62 TYR cc_start: 0.8236 (t80) cc_final: 0.7982 (t80) REVERT: K 86 ASP cc_start: 0.7225 (t70) cc_final: 0.6885 (t70) REVERT: K 89 LYS cc_start: 0.8515 (mmmt) cc_final: 0.8168 (mmtm) REVERT: K 98 LEU cc_start: 0.8083 (tp) cc_final: 0.7828 (tt) REVERT: K 117 LYS cc_start: 0.8347 (tmtt) cc_final: 0.7860 (tmtt) REVERT: K 118 ARG cc_start: 0.7593 (ttm170) cc_final: 0.7164 (ttm170) REVERT: K 122 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8642 (tt) REVERT: K 148 LEU cc_start: 0.7614 (OUTLIER) cc_final: 0.7369 (pp) REVERT: K 150 GLN cc_start: 0.8567 (mp10) cc_final: 0.8274 (mp10) REVERT: K 155 LEU cc_start: 0.7640 (OUTLIER) cc_final: 0.7261 (tt) REVERT: K 157 MET cc_start: 0.7780 (ttp) cc_final: 0.7505 (ttm) REVERT: K 161 LYS cc_start: 0.9019 (tppp) cc_final: 0.8579 (ttmm) REVERT: K 171 MET cc_start: 0.7272 (mmm) cc_final: 0.7000 (mmm) REVERT: K 173 TYR cc_start: 0.8574 (p90) cc_final: 0.8283 (p90) REVERT: K 179 GLN cc_start: 0.7834 (mm-40) cc_final: 0.7532 (mp10) REVERT: K 183 GLN cc_start: 0.7449 (pm20) cc_final: 0.7088 (pm20) REVERT: K 208 THR cc_start: 0.7517 (p) cc_final: 0.7181 (t) REVERT: K 243 ARG cc_start: 0.7797 (ttm-80) cc_final: 0.7409 (ttm-80) REVERT: K 279 ASP cc_start: 0.7856 (p0) cc_final: 0.7430 (t0) REVERT: K 282 ASN cc_start: 0.7756 (p0) cc_final: 0.7523 (p0) REVERT: K 285 LYS cc_start: 0.8095 (tptt) cc_final: 0.7855 (tptm) REVERT: L 16 PHE cc_start: 0.7836 (t80) cc_final: 0.7350 (t80) REVERT: L 29 MET cc_start: 0.7919 (mtp) cc_final: 0.6598 (mtp) REVERT: L 33 ARG cc_start: 0.6671 (ttp-110) cc_final: 0.5973 (ttp-110) REVERT: L 46 MET cc_start: 0.6801 (tmm) cc_final: 0.5784 (tmm) REVERT: L 55 LYS cc_start: 0.8252 (mtmm) cc_final: 0.7961 (mtmm) REVERT: L 60 LYS cc_start: 0.8662 (mmmt) cc_final: 0.7868 (mmmt) REVERT: L 62 TYR cc_start: 0.7662 (t80) cc_final: 0.7159 (t80) REVERT: L 65 GLN cc_start: 0.8235 (pp30) cc_final: 0.7896 (pp30) REVERT: L 81 HIS cc_start: 0.7005 (t70) cc_final: 0.6798 (t-170) REVERT: L 89 LYS cc_start: 0.7563 (mmmt) cc_final: 0.7324 (mmmt) REVERT: L 100 GLU cc_start: 0.7363 (OUTLIER) cc_final: 0.6409 (tt0) REVERT: L 117 LYS cc_start: 0.8049 (tmtt) cc_final: 0.7760 (tptp) REVERT: L 118 ARG cc_start: 0.7518 (OUTLIER) cc_final: 0.7284 (ttm110) REVERT: L 131 ILE cc_start: 0.7591 (OUTLIER) cc_final: 0.7073 (pt) REVERT: L 156 LYS cc_start: 0.8025 (ttpp) cc_final: 0.7534 (ttmm) REVERT: L 175 LYS cc_start: 0.8238 (ptmt) cc_final: 0.7684 (ptpp) REVERT: L 212 TYR cc_start: 0.7465 (m-10) cc_final: 0.7135 (m-10) REVERT: L 213 LEU cc_start: 0.7594 (tp) cc_final: 0.7328 (tp) REVERT: L 235 TYR cc_start: 0.6983 (t80) cc_final: 0.6388 (t80) REVERT: L 241 ASN cc_start: 0.8212 (t0) cc_final: 0.7634 (t0) REVERT: L 248 LEU cc_start: 0.8387 (OUTLIER) cc_final: 0.8164 (pp) REVERT: L 279 ASP cc_start: 0.7460 (p0) cc_final: 0.5881 (t0) REVERT: M 28 TYR cc_start: 0.7817 (m-10) cc_final: 0.7047 (m-10) REVERT: M 29 MET cc_start: 0.6997 (mtp) cc_final: 0.6578 (mtp) REVERT: M 30 ASP cc_start: 0.7078 (m-30) cc_final: 0.6708 (m-30) REVERT: M 60 LYS cc_start: 0.8560 (mmmt) cc_final: 0.8015 (mmmt) REVERT: M 84 LEU cc_start: 0.7727 (mt) cc_final: 0.7295 (mt) REVERT: M 95 ARG cc_start: 0.8032 (ptt180) cc_final: 0.7294 (ttp-110) REVERT: M 101 MET cc_start: 0.6445 (ppp) cc_final: 0.5945 (ppp) REVERT: M 114 ARG cc_start: 0.7773 (tpt170) cc_final: 0.7354 (tpt170) REVERT: M 118 ARG cc_start: 0.7932 (OUTLIER) cc_final: 0.7265 (ttp-170) REVERT: M 136 PHE cc_start: 0.7402 (t80) cc_final: 0.6944 (t80) REVERT: M 154 TRP cc_start: 0.7513 (t60) cc_final: 0.7183 (t60) REVERT: M 159 LEU cc_start: 0.7926 (tp) cc_final: 0.7714 (tt) REVERT: M 178 LEU cc_start: 0.8483 (mp) cc_final: 0.8250 (mp) REVERT: M 206 PHE cc_start: 0.7810 (t80) cc_final: 0.7377 (t80) REVERT: M 208 THR cc_start: 0.7491 (OUTLIER) cc_final: 0.6739 (t) REVERT: M 210 LEU cc_start: 0.8409 (mt) cc_final: 0.7916 (mt) REVERT: M 211 GLU cc_start: 0.7749 (pp20) cc_final: 0.6846 (pp20) REVERT: M 212 TYR cc_start: 0.7074 (m-10) cc_final: 0.6614 (m-80) REVERT: M 215 LYS cc_start: 0.8591 (OUTLIER) cc_final: 0.8231 (pttp) REVERT: M 220 GLU cc_start: 0.5889 (OUTLIER) cc_final: 0.5510 (pm20) REVERT: M 232 LYS cc_start: 0.7917 (tttp) cc_final: 0.7715 (tttp) REVERT: M 235 TYR cc_start: 0.7303 (t80) cc_final: 0.6781 (t80) REVERT: M 241 ASN cc_start: 0.7653 (t0) cc_final: 0.7405 (t0) REVERT: M 248 LEU cc_start: 0.8764 (OUTLIER) cc_final: 0.8279 (tp) REVERT: M 255 GLU cc_start: 0.6766 (mt-10) cc_final: 0.6352 (mt-10) REVERT: M 271 PHE cc_start: 0.7427 (t80) cc_final: 0.6401 (t80) REVERT: M 275 LEU cc_start: 0.8709 (OUTLIER) cc_final: 0.7839 (mp) REVERT: M 284 TRP cc_start: 0.6939 (t60) cc_final: 0.6218 (t60) REVERT: M 285 LYS cc_start: 0.8812 (tptt) cc_final: 0.8461 (mptt) REVERT: N 41 GLU cc_start: 0.5937 (OUTLIER) cc_final: 0.5513 (tp30) REVERT: N 45 MET cc_start: 0.7252 (mmp) cc_final: 0.6632 (mmp) REVERT: N 89 LYS cc_start: 0.7616 (mmmt) cc_final: 0.7268 (mmmt) REVERT: N 209 PHE cc_start: 0.6892 (t80) cc_final: 0.6533 (t80) REVERT: N 212 TYR cc_start: 0.7932 (m-80) cc_final: 0.7613 (m-80) REVERT: N 234 LEU cc_start: 0.7412 (mt) cc_final: 0.7091 (mm) REVERT: N 237 PHE cc_start: 0.6733 (t80) cc_final: 0.6306 (t80) REVERT: N 243 ARG cc_start: 0.7977 (mtp85) cc_final: 0.7659 (mmm-85) REVERT: N 245 LEU cc_start: 0.8110 (tt) cc_final: 0.7630 (pp) REVERT: N 248 LEU cc_start: 0.8497 (OUTLIER) cc_final: 0.8129 (pp) REVERT: N 271 PHE cc_start: 0.7246 (t80) cc_final: 0.6896 (t80) REVERT: N 300 ARG cc_start: 0.7022 (tpp80) cc_final: 0.6796 (tpp80) outliers start: 214 outliers final: 143 residues processed: 1412 average time/residue: 0.2654 time to fit residues: 579.6793 Evaluate side-chains 1459 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 188 poor density : 1271 time to evaluate : 1.238 ------------------------------------------------------------------------------- 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 114 ARG Chi-restraints excluded: chain A residue 115 LEU Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 234 LEU Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 4 THR Chi-restraints excluded: chain B residue 6 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 148 LEU 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 18 SER Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 110 THR Chi-restraints excluded: chain C residue 121 GLU Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 161 LYS Chi-restraints excluded: chain C residue 175 LYS Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 29 MET Chi-restraints excluded: chain D residue 35 LEU Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 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 178 LEU Chi-restraints excluded: chain D residue 208 THR Chi-restraints excluded: chain D residue 213 LEU Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 265 THR Chi-restraints excluded: chain D residue 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 46 MET 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 158 ILE 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 262 GLU Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain E residue 311 TYR Chi-restraints excluded: chain F residue 19 THR Chi-restraints excluded: chain F residue 28 TYR Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 63 LEU Chi-restraints excluded: chain F residue 82 ILE Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 92 ASP Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 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 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 G residue 286 ASN 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 158 ILE 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 39 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 147 VAL Chi-restraints excluded: chain I residue 178 LEU Chi-restraints excluded: chain I residue 208 THR Chi-restraints excluded: chain I residue 258 ASP Chi-restraints excluded: chain I residue 262 GLU 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 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 K residue 19 THR Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain K residue 95 ARG 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 148 LEU Chi-restraints excluded: chain K residue 155 LEU Chi-restraints excluded: chain K residue 190 ILE Chi-restraints excluded: chain K residue 192 VAL Chi-restraints excluded: chain K residue 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 100 GLU Chi-restraints excluded: chain L residue 118 ARG Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 248 LEU Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain M residue 79 VAL Chi-restraints excluded: chain M residue 115 LEU Chi-restraints excluded: chain M residue 118 ARG Chi-restraints excluded: chain M residue 155 LEU 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 233 LYS Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 248 LEU Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 275 LEU Chi-restraints excluded: chain M residue 280 LYS 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 97 LEU Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 118 ARG Chi-restraints excluded: chain N residue 132 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 248 LEU Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 265 THR Chi-restraints excluded: chain N residue 275 LEU Chi-restraints excluded: chain N residue 314 HIS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 294 optimal weight: 0.0870 chunk 382 optimal weight: 8.9990 chunk 389 optimal weight: 2.9990 chunk 72 optimal weight: 7.9990 chunk 134 optimal weight: 0.9980 chunk 326 optimal weight: 0.7980 chunk 237 optimal weight: 2.9990 chunk 89 optimal weight: 3.9990 chunk 6 optimal weight: 0.9980 chunk 19 optimal weight: 5.9990 chunk 386 optimal weight: 0.9980 overall best weight: 0.7758 ------------------------------------------------------------------------------- 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 251 GLN ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 81 HIS F 314 HIS G 185 HIS ** H 138 HIS ** 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 183 GLN J 87 ASN J 239 GLN K 64 ASN ** L 183 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 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 = 0.4359 r_free = 0.4359 target = 0.172547 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3927 r_free = 0.3927 target = 0.139293 restraints weight = 71208.052| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3988 r_free = 0.3988 target = 0.143977 restraints weight = 38885.248| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.4027 r_free = 0.4027 target = 0.147081 restraints weight = 24879.481| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 40)----------------| | r_work = 0.4053 r_free = 0.4053 target = 0.149178 restraints weight = 17939.000| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 41)----------------| | r_work = 0.4071 r_free = 0.4071 target = 0.150574 restraints weight = 14137.745| |-----------------------------------------------------------------------------| r_work (final): 0.4065 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6601 moved from start: 0.5155 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 37270 Z= 0.157 Angle : 0.838 17.469 50798 Z= 0.413 Chirality : 0.049 0.391 5678 Planarity : 0.005 0.060 6232 Dihedral : 15.707 94.683 5687 Min Nonbonded Distance : 2.257 Molprobity Statistics. All-atom Clashscore : 15.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.84 % Favored : 92.16 % Rotamer: Outliers : 5.17 % Allowed : 35.58 % Favored : 59.25 % 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: -1.32 (0.13), residues: 4326 helix: 0.02 (0.11), residues: 2198 sheet: -1.88 (0.26), residues: 476 loop : -1.68 (0.15), residues: 1652 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG F 143 TYR 0.047 0.002 TYR H 212 PHE 0.036 0.002 PHE E 271 TRP 0.012 0.001 TRP G 284 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 0.83797 / 0.41 (50798) hydrogen bonds : bond 0.03576 / 2.39 ( 1481) hydrogen bonds : angle 4.24443 / 3.05 ( 4320) Misc. bond : bond 0.00046 / 0.02 ( 2) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1484 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 194 poor density : 1290 time to evaluate : 1.321 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 5 ARG cc_start: 0.7948 (mmm160) cc_final: 0.7286 (mmm160) REVERT: A 24 LYS cc_start: 0.8922 (ptmt) cc_final: 0.8425 (ptmm) REVERT: A 26 LEU cc_start: 0.7671 (tt) cc_final: 0.6725 (pp) REVERT: A 31 ARG cc_start: 0.7721 (OUTLIER) cc_final: 0.7370 (ttp80) REVERT: A 34 ASP cc_start: 0.7062 (m-30) cc_final: 0.6819 (m-30) REVERT: A 64 ASN cc_start: 0.7861 (OUTLIER) cc_final: 0.7124 (p0) REVERT: A 89 LYS cc_start: 0.8125 (mmmt) cc_final: 0.7674 (mmmt) REVERT: A 95 ARG cc_start: 0.7934 (ptt180) cc_final: 0.7361 (ttp-170) REVERT: A 100 GLU cc_start: 0.7765 (tm-30) cc_final: 0.7338 (tt0) REVERT: A 117 LYS cc_start: 0.8423 (tmtt) cc_final: 0.8172 (tmtt) REVERT: A 129 LYS cc_start: 0.7991 (mmtt) cc_final: 0.7096 (mmtt) REVERT: A 137 GLN cc_start: 0.5824 (pm20) cc_final: 0.5074 (pm20) REVERT: A 154 TRP cc_start: 0.8385 (t60) cc_final: 0.8176 (t60) REVERT: A 157 MET cc_start: 0.8116 (ttp) cc_final: 0.7803 (ttp) REVERT: A 185 HIS cc_start: 0.7028 (t70) cc_final: 0.6569 (t-170) REVERT: A 212 TYR cc_start: 0.7828 (m-10) cc_final: 0.7494 (m-10) REVERT: A 234 LEU cc_start: 0.7190 (OUTLIER) cc_final: 0.6972 (mp) REVERT: A 241 ASN cc_start: 0.7181 (t0) cc_final: 0.6873 (t0) REVERT: A 251 GLN cc_start: 0.6206 (mp-120) cc_final: 0.5995 (mp10) REVERT: B 11 ARG cc_start: 0.7389 (OUTLIER) cc_final: 0.6622 (tmt170) REVERT: B 17 VAL cc_start: 0.7349 (m) cc_final: 0.6871 (p) REVERT: B 24 LYS cc_start: 0.8393 (tttt) cc_final: 0.8000 (ttpt) REVERT: B 28 TYR cc_start: 0.7933 (m-10) cc_final: 0.7275 (m-10) REVERT: B 31 ARG cc_start: 0.7609 (ttt90) cc_final: 0.7168 (ttt90) REVERT: B 41 GLU cc_start: 0.7412 (tp30) cc_final: 0.6841 (tp30) REVERT: B 80 LEU cc_start: 0.8582 (mp) cc_final: 0.7579 (tt) REVERT: B 82 ILE cc_start: 0.8165 (mp) cc_final: 0.7785 (mp) REVERT: B 84 LEU cc_start: 0.8286 (mt) cc_final: 0.8085 (mp) REVERT: B 89 LYS cc_start: 0.8216 (mmmt) cc_final: 0.7972 (mmmt) REVERT: B 92 ASP cc_start: 0.7888 (t0) cc_final: 0.7411 (t0) REVERT: B 98 LEU cc_start: 0.6994 (tp) cc_final: 0.5972 (tp) REVERT: B 101 MET cc_start: 0.6727 (ptt) cc_final: 0.6445 (pmm) REVERT: B 109 GLU cc_start: 0.6531 (pm20) cc_final: 0.6054 (pm20) REVERT: B 121 GLU cc_start: 0.8001 (mm-30) cc_final: 0.7540 (mm-30) REVERT: B 123 ILE cc_start: 0.8976 (OUTLIER) cc_final: 0.8721 (tp) REVERT: B 129 LYS cc_start: 0.8281 (ttpp) cc_final: 0.7853 (ttpp) REVERT: B 131 ILE cc_start: 0.8600 (OUTLIER) cc_final: 0.8263 (tp) REVERT: B 135 GLU cc_start: 0.6997 (mm-30) cc_final: 0.6630 (mm-30) REVERT: B 136 PHE cc_start: 0.7643 (t80) cc_final: 0.7370 (t80) REVERT: B 138 HIS cc_start: 0.7857 (m-70) cc_final: 0.7420 (m170) REVERT: B 157 MET cc_start: 0.7335 (ttp) cc_final: 0.6839 (ttp) REVERT: B 161 LYS cc_start: 0.7938 (mtmm) cc_final: 0.7154 (mtmm) REVERT: B 168 ILE cc_start: 0.7870 (mt) cc_final: 0.7506 (pt) REVERT: B 171 MET cc_start: 0.6684 (mmm) cc_final: 0.6439 (mmm) REVERT: B 175 LYS cc_start: 0.7649 (ptmt) cc_final: 0.7079 (ptmt) REVERT: B 179 GLN cc_start: 0.8093 (mp10) cc_final: 0.7379 (mp10) REVERT: B 185 HIS cc_start: 0.7467 (t70) cc_final: 0.6960 (t70) REVERT: B 210 LEU cc_start: 0.7666 (mt) cc_final: 0.7084 (tt) REVERT: B 214 ASP cc_start: 0.7999 (m-30) cc_final: 0.7210 (m-30) REVERT: B 227 ASN cc_start: 0.5724 (m-40) cc_final: 0.5333 (m110) REVERT: B 242 MET cc_start: 0.7380 (tpp) cc_final: 0.6881 (ttt) REVERT: B 248 LEU cc_start: 0.7323 (OUTLIER) cc_final: 0.6990 (tp) REVERT: B 258 ASP cc_start: 0.6832 (OUTLIER) cc_final: 0.6411 (m-30) REVERT: B 271 PHE cc_start: 0.7554 (t80) cc_final: 0.7103 (t80) REVERT: C 14 ARG cc_start: 0.6450 (mtm110) cc_final: 0.6184 (mtm110) REVERT: C 16 PHE cc_start: 0.7437 (t80) cc_final: 0.7007 (t80) REVERT: C 23 ARG cc_start: 0.7797 (mtm-85) cc_final: 0.7353 (mtm110) REVERT: C 29 MET cc_start: 0.7442 (mtp) cc_final: 0.7078 (mtp) REVERT: C 33 ARG cc_start: 0.7745 (ptm160) cc_final: 0.7332 (ptm160) REVERT: C 41 GLU cc_start: 0.7270 (OUTLIER) cc_final: 0.7039 (tt0) REVERT: C 44 CYS cc_start: 0.7534 (m) cc_final: 0.7306 (m) REVERT: C 61 LYS cc_start: 0.8479 (tppt) cc_final: 0.8042 (tppt) REVERT: C 98 LEU cc_start: 0.8333 (tp) cc_final: 0.8006 (tp) REVERT: C 101 MET cc_start: 0.7284 (ppp) cc_final: 0.6814 (ppp) REVERT: C 122 LEU cc_start: 0.8619 (mt) cc_final: 0.8410 (mt) REVERT: C 128 VAL cc_start: 0.8787 (t) cc_final: 0.8287 (p) REVERT: C 129 LYS cc_start: 0.8755 (mttp) cc_final: 0.7959 (mtmm) REVERT: C 134 ASP cc_start: 0.6804 (m-30) cc_final: 0.6336 (m-30) REVERT: C 135 GLU cc_start: 0.7034 (mm-30) cc_final: 0.6527 (mm-30) REVERT: C 137 GLN cc_start: 0.8172 (pm20) cc_final: 0.7472 (pm20) REVERT: C 153 ASN cc_start: 0.8378 (m-40) cc_final: 0.7668 (m110) REVERT: C 199 TYR cc_start: 0.4521 (p90) cc_final: 0.4061 (p90) REVERT: C 211 GLU cc_start: 0.7369 (pp20) cc_final: 0.6952 (pp20) REVERT: C 235 TYR cc_start: 0.6420 (t80) cc_final: 0.6036 (t80) REVERT: C 241 ASN cc_start: 0.7623 (t0) cc_final: 0.7385 (t0) REVERT: C 251 GLN cc_start: 0.8079 (mm-40) cc_final: 0.7338 (mm110) REVERT: C 273 SER cc_start: 0.7970 (m) cc_final: 0.7762 (t) REVERT: D 8 ARG cc_start: 0.8035 (ptp-110) cc_final: 0.7730 (ptp-110) REVERT: D 31 ARG cc_start: 0.7256 (ttt90) cc_final: 0.7030 (ttp80) REVERT: D 37 ASP cc_start: 0.7185 (p0) cc_final: 0.6794 (p0) REVERT: D 60 LYS cc_start: 0.8098 (mmmt) cc_final: 0.7795 (mmtp) REVERT: D 61 LYS cc_start: 0.8486 (tppt) cc_final: 0.7764 (tppt) REVERT: D 64 ASN cc_start: 0.8528 (t0) cc_final: 0.8237 (t0) REVERT: D 114 ARG cc_start: 0.7514 (ptp-170) cc_final: 0.7305 (ptp-170) REVERT: D 173 TYR cc_start: 0.8244 (p90) cc_final: 0.7838 (p90) REVERT: D 181 ASN cc_start: 0.7906 (t0) cc_final: 0.7524 (p0) REVERT: D 184 LEU cc_start: 0.8422 (mt) cc_final: 0.7935 (mp) REVERT: D 188 PHE cc_start: 0.7381 (m-10) cc_final: 0.7140 (m-10) REVERT: D 191 GLN cc_start: 0.7445 (mp10) cc_final: 0.6867 (mp10) REVERT: D 212 TYR cc_start: 0.7356 (m-10) cc_final: 0.6962 (m-10) REVERT: D 213 LEU cc_start: 0.8189 (OUTLIER) cc_final: 0.7989 (tt) REVERT: D 222 GLN cc_start: 0.8179 (tp-100) cc_final: 0.7966 (tp40) REVERT: D 237 PHE cc_start: 0.7062 (t80) cc_final: 0.6857 (t80) REVERT: D 241 ASN cc_start: 0.7449 (m-40) cc_final: 0.7123 (m-40) REVERT: D 258 ASP cc_start: 0.6919 (OUTLIER) cc_final: 0.6487 (m-30) REVERT: D 261 HIS cc_start: 0.6358 (m90) cc_final: 0.6010 (m-70) REVERT: D 265 THR cc_start: 0.6764 (OUTLIER) cc_final: 0.6384 (p) REVERT: D 275 LEU cc_start: 0.7748 (mt) cc_final: 0.7531 (tt) REVERT: D 279 ASP cc_start: 0.5627 (t0) cc_final: 0.5157 (t0) REVERT: D 280 LYS cc_start: 0.7533 (mptt) cc_final: 0.6892 (mppt) REVERT: D 296 GLU cc_start: 0.7038 (OUTLIER) cc_final: 0.6768 (tm-30) REVERT: D 297 ASP cc_start: 0.6893 (p0) cc_final: 0.6647 (p0) REVERT: D 308 TRP cc_start: 0.7810 (m100) cc_final: 0.6978 (m100) REVERT: E 24 LYS cc_start: 0.8359 (tmtt) cc_final: 0.7985 (tmtt) REVERT: E 41 GLU cc_start: 0.7131 (OUTLIER) cc_final: 0.6684 (tp30) REVERT: E 60 LYS cc_start: 0.8398 (mttm) cc_final: 0.7972 (mmtp) REVERT: E 61 LYS cc_start: 0.8264 (tppt) cc_final: 0.7949 (tppt) REVERT: E 109 GLU cc_start: 0.7197 (pp20) cc_final: 0.6214 (pm20) REVERT: E 114 ARG cc_start: 0.7394 (ptp-110) cc_final: 0.6819 (mtp85) REVERT: E 118 ARG cc_start: 0.7828 (ttm170) cc_final: 0.7134 (ttm-80) REVERT: E 121 GLU cc_start: 0.7210 (pp20) cc_final: 0.6848 (pp20) REVERT: E 124 PRO cc_start: 0.8526 (Cg_exo) cc_final: 0.8260 (Cg_endo) REVERT: E 129 LYS cc_start: 0.8462 (mmtt) cc_final: 0.8115 (mmtt) REVERT: E 141 GLU cc_start: 0.6926 (tm-30) cc_final: 0.6672 (tm-30) REVERT: E 146 ARG cc_start: 0.7645 (ptm160) cc_final: 0.7404 (ttt90) REVERT: E 150 GLN cc_start: 0.7880 (mp10) cc_final: 0.7577 (mp10) REVERT: E 153 ASN cc_start: 0.8230 (m-40) cc_final: 0.8021 (m-40) REVERT: E 175 LYS cc_start: 0.8442 (ptmt) cc_final: 0.7806 (ttpp) REVERT: E 210 LEU cc_start: 0.8264 (mt) cc_final: 0.7878 (mt) REVERT: E 211 GLU cc_start: 0.7827 (OUTLIER) cc_final: 0.7370 (pp20) REVERT: E 212 TYR cc_start: 0.7609 (m-10) cc_final: 0.6849 (m-80) REVERT: E 217 LEU cc_start: 0.7869 (OUTLIER) cc_final: 0.7442 (mp) REVERT: E 233 LYS cc_start: 0.7296 (OUTLIER) cc_final: 0.6920 (pttm) REVERT: E 246 ARG cc_start: 0.8185 (tpt-90) cc_final: 0.7724 (tpp80) REVERT: E 276 THR cc_start: 0.7647 (t) cc_final: 0.7439 (m) REVERT: E 282 ASN cc_start: 0.7503 (p0) cc_final: 0.7203 (p0) REVERT: F 8 ARG cc_start: 0.8395 (ttm-80) cc_final: 0.7911 (mtp-110) REVERT: F 13 LYS cc_start: 0.8818 (tptt) cc_final: 0.8359 (tptm) REVERT: F 23 ARG cc_start: 0.8181 (mtm110) cc_final: 0.7782 (mtm-85) REVERT: F 26 LEU cc_start: 0.7841 (mt) cc_final: 0.7459 (pp) REVERT: F 29 MET cc_start: 0.7087 (mtp) cc_final: 0.6731 (mtp) REVERT: F 32 CYS cc_start: 0.8437 (m) cc_final: 0.7504 (m) REVERT: F 39 GLU cc_start: 0.6841 (mp0) cc_final: 0.6285 (mp0) REVERT: F 41 GLU cc_start: 0.7932 (tt0) cc_final: 0.7226 (tt0) REVERT: F 45 MET cc_start: 0.7589 (ttp) cc_final: 0.6738 (ptp) REVERT: F 59 ILE cc_start: 0.8319 (OUTLIER) cc_final: 0.7931 (mt) REVERT: F 89 LYS cc_start: 0.7525 (mmmt) cc_final: 0.7248 (mmmt) REVERT: F 135 GLU cc_start: 0.6516 (mm-30) cc_final: 0.5976 (mm-30) REVERT: F 150 GLN cc_start: 0.7409 (mm-40) cc_final: 0.6759 (mm-40) REVERT: F 153 ASN cc_start: 0.8428 (m110) cc_final: 0.8049 (m110) REVERT: F 155 LEU cc_start: 0.8646 (mt) cc_final: 0.8395 (mt) REVERT: F 156 LYS cc_start: 0.8375 (ttpp) cc_final: 0.7716 (tttp) REVERT: F 160 ASN cc_start: 0.8240 (m-40) cc_final: 0.7968 (m-40) REVERT: F 171 MET cc_start: 0.6971 (mmm) cc_final: 0.5997 (mmm) REVERT: F 175 LYS cc_start: 0.8087 (ptmt) cc_final: 0.7124 (ptmt) REVERT: F 179 GLN cc_start: 0.8309 (mt0) cc_final: 0.7480 (mt0) REVERT: F 191 GLN cc_start: 0.6165 (mp10) cc_final: 0.5717 (mp-120) REVERT: F 230 LEU cc_start: 0.8265 (mp) cc_final: 0.7829 (mt) REVERT: F 233 LYS cc_start: 0.8045 (pttm) cc_final: 0.7690 (pttm) REVERT: F 255 GLU cc_start: 0.8165 (tt0) cc_final: 0.7835 (tt0) REVERT: F 269 PHE cc_start: 0.7455 (t80) cc_final: 0.6858 (t80) REVERT: F 271 PHE cc_start: 0.7640 (t80) cc_final: 0.7272 (t80) REVERT: G 11 ARG cc_start: 0.7785 (tmm-80) cc_final: 0.7255 (tmm-80) REVERT: G 14 ARG cc_start: 0.8079 (mpp80) cc_final: 0.7787 (mpp80) REVERT: G 29 MET cc_start: 0.6857 (mtp) cc_final: 0.6267 (mtp) REVERT: G 60 LYS cc_start: 0.8155 (mmmt) cc_final: 0.7609 (tptp) REVERT: G 61 LYS cc_start: 0.8249 (tppt) cc_final: 0.7301 (tppt) REVERT: G 121 GLU cc_start: 0.5744 (OUTLIER) cc_final: 0.5233 (pp20) REVERT: G 134 ASP cc_start: 0.5967 (OUTLIER) cc_final: 0.5421 (m-30) REVERT: G 141 GLU cc_start: 0.6783 (tp30) cc_final: 0.6441 (tp30) REVERT: G 150 GLN cc_start: 0.7951 (mm-40) cc_final: 0.7606 (mm-40) REVERT: G 171 MET cc_start: 0.7088 (mmm) cc_final: 0.6739 (mmm) REVERT: G 210 LEU cc_start: 0.8043 (mt) cc_final: 0.7653 (mt) REVERT: G 214 ASP cc_start: 0.7452 (m-30) cc_final: 0.7115 (m-30) REVERT: G 241 ASN cc_start: 0.6865 (OUTLIER) cc_final: 0.6367 (p0) REVERT: G 248 LEU cc_start: 0.8367 (tt) cc_final: 0.8077 (tt) REVERT: G 263 THR cc_start: 0.7269 (t) cc_final: 0.6901 (m) REVERT: H 11 ARG cc_start: 0.7775 (tmm-80) cc_final: 0.7192 (tmm-80) REVERT: H 17 VAL cc_start: 0.5778 (OUTLIER) cc_final: 0.4933 (m) REVERT: H 29 MET cc_start: 0.6328 (OUTLIER) cc_final: 0.6124 (ptp) REVERT: H 60 LYS cc_start: 0.8632 (mmmt) cc_final: 0.7791 (mmmm) REVERT: H 101 MET cc_start: 0.4680 (ppp) cc_final: 0.4276 (ppp) REVERT: H 117 LYS cc_start: 0.8404 (tmtt) cc_final: 0.7943 (tmtt) REVERT: H 118 ARG cc_start: 0.7941 (ttm170) cc_final: 0.7185 (ttm170) REVERT: H 121 GLU cc_start: 0.6808 (pp20) cc_final: 0.6299 (pp20) REVERT: H 141 GLU cc_start: 0.5930 (tp30) cc_final: 0.5562 (tp30) REVERT: H 153 ASN cc_start: 0.8360 (m-40) cc_final: 0.8084 (m-40) REVERT: H 154 TRP cc_start: 0.7887 (t-100) cc_final: 0.7605 (t-100) REVERT: H 190 ILE cc_start: 0.7378 (mt) cc_final: 0.7117 (pt) REVERT: I 59 ILE cc_start: 0.8504 (OUTLIER) cc_final: 0.8098 (tt) REVERT: I 61 LYS cc_start: 0.8159 (tppt) cc_final: 0.7624 (tppt) REVERT: I 101 MET cc_start: 0.6427 (ppp) cc_final: 0.5996 (ppp) REVERT: I 114 ARG cc_start: 0.8005 (mtm180) cc_final: 0.7084 (mtm110) REVERT: I 135 GLU cc_start: 0.5978 (mm-30) cc_final: 0.5573 (mm-30) REVERT: I 156 LYS cc_start: 0.8471 (ttpp) cc_final: 0.8202 (ttpp) REVERT: I 161 LYS cc_start: 0.8343 (mtmm) cc_final: 0.7829 (ttmm) REVERT: I 171 MET cc_start: 0.7467 (mmm) cc_final: 0.7223 (mmm) REVERT: I 208 THR cc_start: 0.6382 (OUTLIER) cc_final: 0.5616 (p) REVERT: I 212 TYR cc_start: 0.7081 (m-10) cc_final: 0.6874 (m-10) REVERT: I 242 MET cc_start: 0.8055 (tpp) cc_final: 0.7644 (tmm) REVERT: I 247 ASN cc_start: 0.7535 (t0) cc_final: 0.7298 (t0) REVERT: I 258 ASP cc_start: 0.6634 (OUTLIER) cc_final: 0.6392 (m-30) REVERT: I 271 PHE cc_start: 0.7539 (t80) cc_final: 0.6765 (t80) REVERT: I 280 LYS cc_start: 0.8537 (mmtm) cc_final: 0.8248 (mmtm) REVERT: J 29 MET cc_start: 0.7399 (mtp) cc_final: 0.6750 (mtp) REVERT: J 30 ASP cc_start: 0.7602 (m-30) cc_final: 0.7378 (m-30) REVERT: J 45 MET cc_start: 0.5912 (ttt) cc_final: 0.5701 (ttm) REVERT: J 60 LYS cc_start: 0.8324 (mmmt) cc_final: 0.7860 (mmmm) REVERT: J 84 LEU cc_start: 0.8282 (mt) cc_final: 0.7711 (mt) REVERT: J 89 LYS cc_start: 0.8204 (mmmt) cc_final: 0.7667 (ttmm) REVERT: J 96 GLU cc_start: 0.7793 (tp30) cc_final: 0.7459 (tm-30) REVERT: J 109 GLU cc_start: 0.6653 (OUTLIER) cc_final: 0.5833 (tm-30) REVERT: J 117 LYS cc_start: 0.8504 (tmtt) cc_final: 0.8024 (tmtt) REVERT: J 118 ARG cc_start: 0.7743 (ttm170) cc_final: 0.7071 (ttm170) REVERT: J 121 GLU cc_start: 0.7758 (pp20) cc_final: 0.7426 (pp20) REVERT: J 122 LEU cc_start: 0.8617 (OUTLIER) cc_final: 0.8253 (mp) REVERT: J 151 VAL cc_start: 0.8801 (m) cc_final: 0.8492 (t) REVERT: J 156 LYS cc_start: 0.8373 (ttpp) cc_final: 0.7618 (ttmm) REVERT: J 157 MET cc_start: 0.7651 (ttp) cc_final: 0.6891 (ttp) REVERT: J 158 ILE cc_start: 0.8322 (tp) cc_final: 0.8035 (tt) REVERT: J 160 ASN cc_start: 0.8320 (m-40) cc_final: 0.7941 (m110) REVERT: J 161 LYS cc_start: 0.8493 (mtmm) cc_final: 0.7676 (mtmm) REVERT: J 175 LYS cc_start: 0.8305 (ptmt) cc_final: 0.7840 (ptmt) REVERT: J 193 GLU cc_start: 0.7096 (tp30) cc_final: 0.6751 (tp30) REVERT: J 207 LYS cc_start: 0.8909 (mmtm) cc_final: 0.8587 (mmtm) REVERT: J 232 LYS cc_start: 0.8525 (mmtm) cc_final: 0.7968 (mmtm) REVERT: J 242 MET cc_start: 0.7777 (tpp) cc_final: 0.7440 (ttt) REVERT: J 255 GLU cc_start: 0.7384 (mt-10) cc_final: 0.6915 (mt-10) REVERT: J 274 LYS cc_start: 0.8681 (mttt) cc_final: 0.7997 (mtmm) REVERT: J 285 LYS cc_start: 0.8001 (ttpp) cc_final: 0.7654 (ttpp) REVERT: K 16 PHE cc_start: 0.7487 (t80) cc_final: 0.7036 (t80) REVERT: K 26 LEU cc_start: 0.8732 (mt) cc_final: 0.8404 (mp) REVERT: K 29 MET cc_start: 0.7279 (mtp) cc_final: 0.6736 (mtt) REVERT: K 55 LYS cc_start: 0.8220 (mttp) cc_final: 0.8017 (mttm) REVERT: K 60 LYS cc_start: 0.8363 (mmmt) cc_final: 0.7858 (mmmt) REVERT: K 61 LYS cc_start: 0.8389 (tppt) cc_final: 0.7967 (tppt) REVERT: K 62 TYR cc_start: 0.8214 (t80) cc_final: 0.7962 (t80) REVERT: K 86 ASP cc_start: 0.7264 (t70) cc_final: 0.6760 (t70) REVERT: K 89 LYS cc_start: 0.8493 (mmmt) cc_final: 0.8153 (mmtm) REVERT: K 117 LYS cc_start: 0.8363 (tmtt) cc_final: 0.7885 (tmtt) REVERT: K 118 ARG cc_start: 0.7604 (ttm170) cc_final: 0.7144 (ttm170) REVERT: K 122 LEU cc_start: 0.8998 (OUTLIER) cc_final: 0.8669 (tt) REVERT: K 150 GLN cc_start: 0.8553 (mp10) cc_final: 0.8248 (mp10) REVERT: K 155 LEU cc_start: 0.7627 (tp) cc_final: 0.7249 (tt) REVERT: K 157 MET cc_start: 0.7764 (ttp) cc_final: 0.7473 (ttm) REVERT: K 161 LYS cc_start: 0.9017 (tppp) cc_final: 0.8577 (ttmm) REVERT: K 171 MET cc_start: 0.7300 (mmm) cc_final: 0.7029 (mmm) REVERT: K 173 TYR cc_start: 0.8628 (p90) cc_final: 0.8303 (p90) REVERT: K 179 GLN cc_start: 0.7835 (mm-40) cc_final: 0.7538 (mp10) REVERT: K 183 GLN cc_start: 0.7588 (pm20) cc_final: 0.7245 (pm20) REVERT: K 208 THR cc_start: 0.7596 (p) cc_final: 0.7351 (t) REVERT: K 242 MET cc_start: 0.7928 (tpp) cc_final: 0.7546 (tpt) REVERT: K 243 ARG cc_start: 0.7751 (ttm-80) cc_final: 0.7296 (ttm-80) REVERT: K 279 ASP cc_start: 0.7892 (p0) cc_final: 0.7443 (t0) REVERT: K 282 ASN cc_start: 0.7718 (p0) cc_final: 0.7500 (p0) REVERT: K 285 LYS cc_start: 0.8109 (tptt) cc_final: 0.7850 (tptm) REVERT: L 16 PHE cc_start: 0.7821 (t80) cc_final: 0.7299 (t80) REVERT: L 23 ARG cc_start: 0.7863 (mtm110) cc_final: 0.7562 (mtm-85) REVERT: L 29 MET cc_start: 0.7945 (mtp) cc_final: 0.6580 (mtp) REVERT: L 31 ARG cc_start: 0.7678 (ptm-80) cc_final: 0.7330 (ptm160) REVERT: L 33 ARG cc_start: 0.6649 (ttp-110) cc_final: 0.6047 (ttp-110) REVERT: L 46 MET cc_start: 0.6659 (tmm) cc_final: 0.5857 (tmm) REVERT: L 55 LYS cc_start: 0.8272 (mtmm) cc_final: 0.7882 (mtmt) REVERT: L 60 LYS cc_start: 0.8718 (mmmt) cc_final: 0.7873 (mmmt) REVERT: L 62 TYR cc_start: 0.7667 (t80) cc_final: 0.6908 (t80) REVERT: L 84 LEU cc_start: 0.7703 (mt) cc_final: 0.7491 (mt) REVERT: L 89 LYS cc_start: 0.7584 (mmmt) cc_final: 0.7339 (mmmt) REVERT: L 96 GLU cc_start: 0.6830 (pp20) cc_final: 0.6589 (pp20) REVERT: L 100 GLU cc_start: 0.7361 (OUTLIER) cc_final: 0.6387 (tt0) REVERT: L 117 LYS cc_start: 0.8023 (tmtt) cc_final: 0.7637 (tptp) REVERT: L 131 ILE cc_start: 0.7575 (OUTLIER) cc_final: 0.7047 (pt) REVERT: L 137 GLN cc_start: 0.8315 (pm20) cc_final: 0.7710 (pm20) REVERT: L 156 LYS cc_start: 0.7995 (ttpp) cc_final: 0.7493 (ttmm) REVERT: L 175 LYS cc_start: 0.8250 (ptmt) cc_final: 0.7446 (mtpp) REVERT: L 179 GLN cc_start: 0.8265 (mt0) cc_final: 0.7933 (mt0) REVERT: L 212 TYR cc_start: 0.7511 (m-10) cc_final: 0.7131 (m-10) REVERT: L 213 LEU cc_start: 0.7564 (tp) cc_final: 0.7302 (tp) REVERT: L 235 TYR cc_start: 0.6990 (t80) cc_final: 0.6420 (t80) REVERT: L 241 ASN cc_start: 0.8168 (t0) cc_final: 0.7615 (t0) REVERT: L 248 LEU cc_start: 0.8375 (OUTLIER) cc_final: 0.8168 (pp) REVERT: L 255 GLU cc_start: 0.7581 (mt-10) cc_final: 0.7210 (mt-10) REVERT: L 279 ASP cc_start: 0.7487 (p0) cc_final: 0.5768 (t0) REVERT: M 28 TYR cc_start: 0.7848 (m-10) cc_final: 0.7224 (m-10) REVERT: M 29 MET cc_start: 0.6953 (mtp) cc_final: 0.6643 (mtp) REVERT: M 60 LYS cc_start: 0.8551 (mmmt) cc_final: 0.7995 (mmmt) REVERT: M 61 LYS cc_start: 0.8249 (tppt) cc_final: 0.7694 (tppt) REVERT: M 84 LEU cc_start: 0.7674 (mt) cc_final: 0.7299 (mt) REVERT: M 95 ARG cc_start: 0.8084 (ptt180) cc_final: 0.7225 (ttp80) REVERT: M 100 GLU cc_start: 0.7828 (pp20) cc_final: 0.7567 (pp20) REVERT: M 101 MET cc_start: 0.6565 (ppp) cc_final: 0.6067 (ppp) REVERT: M 114 ARG cc_start: 0.7721 (tpt170) cc_final: 0.7325 (tpt170) REVERT: M 118 ARG cc_start: 0.8024 (OUTLIER) cc_final: 0.7348 (ttp-170) REVERT: M 136 PHE cc_start: 0.7374 (t80) cc_final: 0.6895 (t80) REVERT: M 153 ASN cc_start: 0.6732 (m-40) cc_final: 0.5923 (m-40) REVERT: M 154 TRP cc_start: 0.7500 (t60) cc_final: 0.7172 (t60) REVERT: M 159 LEU cc_start: 0.7811 (tp) cc_final: 0.7577 (tt) REVERT: M 178 LEU cc_start: 0.8476 (mp) cc_final: 0.8231 (mp) REVERT: M 187 ARG cc_start: 0.7118 (tpp80) cc_final: 0.6648 (tpp-160) REVERT: M 195 ARG cc_start: 0.7955 (ptm160) cc_final: 0.7360 (ptm-80) REVERT: M 206 PHE cc_start: 0.7810 (t80) cc_final: 0.7355 (t80) REVERT: M 210 LEU cc_start: 0.8406 (mt) cc_final: 0.7939 (mt) REVERT: M 211 GLU cc_start: 0.7745 (OUTLIER) cc_final: 0.6850 (pp20) REVERT: M 212 TYR cc_start: 0.7081 (m-10) cc_final: 0.6679 (m-80) REVERT: M 215 LYS cc_start: 0.8570 (OUTLIER) cc_final: 0.8229 (pttp) REVERT: M 220 GLU cc_start: 0.5845 (OUTLIER) cc_final: 0.5487 (pm20) REVERT: M 235 TYR cc_start: 0.7378 (t80) cc_final: 0.6829 (t80) REVERT: M 241 ASN cc_start: 0.7605 (t0) cc_final: 0.7344 (t0) REVERT: M 245 LEU cc_start: 0.8068 (tt) cc_final: 0.7675 (pp) REVERT: M 248 LEU cc_start: 0.8765 (OUTLIER) cc_final: 0.8294 (tp) REVERT: M 255 GLU cc_start: 0.6703 (mt-10) cc_final: 0.6294 (mt-10) REVERT: M 271 PHE cc_start: 0.7423 (t80) cc_final: 0.6400 (t80) REVERT: M 275 LEU cc_start: 0.8761 (mt) cc_final: 0.7836 (mp) REVERT: M 284 TRP cc_start: 0.6929 (t60) cc_final: 0.6220 (t60) REVERT: M 285 LYS cc_start: 0.8799 (tptt) cc_final: 0.8375 (mptt) REVERT: N 41 GLU cc_start: 0.6155 (OUTLIER) cc_final: 0.5694 (tp30) REVERT: N 45 MET cc_start: 0.7342 (mmp) cc_final: 0.6641 (mmp) REVERT: N 61 LYS cc_start: 0.8278 (mmtt) cc_final: 0.7989 (mttt) REVERT: N 89 LYS cc_start: 0.7612 (mmmt) cc_final: 0.7257 (mmmt) REVERT: N 185 HIS cc_start: 0.6771 (OUTLIER) cc_final: 0.5445 (p-80) REVERT: N 209 PHE cc_start: 0.6969 (t80) cc_final: 0.6629 (t80) REVERT: N 212 TYR cc_start: 0.7982 (m-80) cc_final: 0.7662 (m-80) REVERT: N 234 LEU cc_start: 0.7670 (mt) cc_final: 0.7321 (mm) REVERT: N 237 PHE cc_start: 0.6784 (t80) cc_final: 0.6352 (t80) REVERT: N 245 LEU cc_start: 0.8131 (tt) cc_final: 0.7641 (pp) REVERT: N 248 LEU cc_start: 0.8485 (OUTLIER) cc_final: 0.8141 (pp) outliers start: 194 outliers final: 135 residues processed: 1392 average time/residue: 0.2531 time to fit residues: 545.2413 Evaluate side-chains 1452 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 175 poor density : 1277 time to evaluate : 1.338 ------------------------------------------------------------------------------- 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 114 ARG Chi-restraints excluded: chain A residue 123 ILE Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 234 LEU Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 4 THR Chi-restraints excluded: chain B residue 6 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 107 LEU Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 131 ILE 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 161 LYS Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 29 MET Chi-restraints excluded: chain D residue 35 LEU Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 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 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 46 MET 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 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 262 GLU Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain E residue 311 TYR Chi-restraints excluded: chain F residue 19 THR Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 92 ASP Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 131 ILE Chi-restraints excluded: chain F residue 166 ILE Chi-restraints excluded: chain F residue 185 HIS 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 55 LYS Chi-restraints excluded: chain G residue 82 ILE 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 241 ASN Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain G residue 275 LEU Chi-restraints excluded: chain G residue 286 ASN Chi-restraints excluded: chain 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 158 ILE 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 39 GLU Chi-restraints excluded: chain I residue 59 ILE Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain I residue 178 LEU Chi-restraints excluded: chain I residue 208 THR 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 81 HIS Chi-restraints excluded: chain J residue 101 MET Chi-restraints excluded: chain J residue 109 GLU 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 262 GLU Chi-restraints excluded: chain J residue 269 PHE Chi-restraints excluded: chain K residue 19 THR Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain K residue 95 ARG Chi-restraints excluded: chain K residue 122 LEU Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 190 ILE Chi-restraints excluded: chain K residue 192 VAL 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 100 GLU Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 248 LEU Chi-restraints excluded: chain M residue 79 VAL Chi-restraints excluded: chain M residue 115 LEU Chi-restraints excluded: chain M residue 118 ARG Chi-restraints excluded: chain M residue 171 MET 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 233 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 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 97 LEU Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 132 ILE Chi-restraints excluded: chain N residue 173 TYR Chi-restraints excluded: chain N residue 185 HIS 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 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: 0.9990 chunk 418 optimal weight: 0.7980 chunk 160 optimal weight: 4.9990 chunk 157 optimal weight: 2.9990 chunk 158 optimal weight: 0.9990 chunk 67 optimal weight: 3.9990 chunk 129 optimal weight: 2.9990 chunk 144 optimal weight: 0.9980 chunk 376 optimal weight: 1.9990 chunk 222 optimal weight: 0.9990 chunk 410 optimal weight: 7.9990 overall best weight: 0.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 87 ASN C 145 ASN ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 81 HIS F 145 ASN G 185 HIS ** H 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 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 314 HIS L 87 ASN ** L 183 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 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: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4350 r_free = 0.4350 target = 0.171243 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3914 r_free = 0.3914 target = 0.137855 restraints weight = 71013.148| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.3973 r_free = 0.3973 target = 0.142472 restraints weight = 38844.995| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.4013 r_free = 0.4013 target = 0.145599 restraints weight = 24983.833| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 31)----------------| | r_work = 0.4037 r_free = 0.4037 target = 0.147541 restraints weight = 18004.336| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 38)----------------| | r_work = 0.4055 r_free = 0.4055 target = 0.148999 restraints weight = 14288.641| |-----------------------------------------------------------------------------| r_work (final): 0.4055 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6617 moved from start: 0.5369 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.078 37270 Z= 0.164 Angle : 0.860 17.638 50798 Z= 0.425 Chirality : 0.049 0.416 5678 Planarity : 0.005 0.062 6232 Dihedral : 15.601 94.508 5674 Min Nonbonded Distance : 2.387 Molprobity Statistics. All-atom Clashscore : 15.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.53 % Favored : 91.47 % Rotamer: Outliers : 4.69 % Allowed : 36.38 % Favored : 58.93 % 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: -1.32 (0.13), residues: 4326 helix: -0.01 (0.11), residues: 2198 sheet: -1.90 (0.26), residues: 476 loop : -1.62 (0.16), residues: 1652 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG I 118 TYR 0.047 0.002 TYR H 212 PHE 0.050 0.002 PHE L 271 TRP 0.016 0.002 TRP L 284 HIS 0.010 0.001 HIS H 185 Details of bonding type rmsd/Z covalent geometry : bond 0.00379 / 0.16 (37268) covalent geometry : angle 0.86003 / 0.42 (50798) hydrogen bonds : bond 0.03683 / 2.43 ( 1481) hydrogen bonds : angle 4.29131 / 3.08 ( 4320) Misc. bond : bond 0.00057 / 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 1482 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 176 poor density : 1306 time to evaluate : 1.407 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: A 5 ARG cc_start: 0.8019 (mmm160) cc_final: 0.7346 (mmm160) REVERT: A 23 ARG cc_start: 0.7820 (mtm110) cc_final: 0.7345 (ptp-110) REVERT: A 24 LYS cc_start: 0.8804 (ptmt) cc_final: 0.8306 (ptmm) REVERT: A 26 LEU cc_start: 0.7656 (tt) cc_final: 0.6794 (pp) REVERT: A 31 ARG cc_start: 0.7838 (OUTLIER) cc_final: 0.7466 (ttp80) REVERT: A 60 LYS cc_start: 0.8224 (mttt) cc_final: 0.7717 (mttt) REVERT: A 64 ASN cc_start: 0.8133 (OUTLIER) cc_final: 0.7425 (p0) REVERT: A 89 LYS cc_start: 0.8122 (mmmt) cc_final: 0.7652 (mmmt) REVERT: A 95 ARG cc_start: 0.7995 (ptt180) cc_final: 0.7403 (ttp-170) REVERT: A 100 GLU cc_start: 0.7710 (tm-30) cc_final: 0.7315 (tt0) REVERT: A 117 LYS cc_start: 0.8460 (tmtt) cc_final: 0.8164 (tmtt) REVERT: A 136 PHE cc_start: 0.7129 (t80) cc_final: 0.6645 (m-80) REVERT: A 137 GLN cc_start: 0.5968 (pm20) cc_final: 0.5225 (pm20) REVERT: A 141 GLU cc_start: 0.5938 (tp30) cc_final: 0.5653 (tp30) REVERT: A 157 MET cc_start: 0.8060 (ttp) cc_final: 0.7729 (ttp) REVERT: A 185 HIS cc_start: 0.7027 (t70) cc_final: 0.6538 (t-170) REVERT: A 212 TYR cc_start: 0.7840 (m-10) cc_final: 0.7504 (m-10) REVERT: A 234 LEU cc_start: 0.7155 (OUTLIER) cc_final: 0.6928 (mp) REVERT: A 241 ASN cc_start: 0.7132 (t0) cc_final: 0.6882 (t0) REVERT: B 11 ARG cc_start: 0.7365 (OUTLIER) cc_final: 0.6590 (tmt170) REVERT: B 17 VAL cc_start: 0.7395 (m) cc_final: 0.6875 (p) REVERT: B 24 LYS cc_start: 0.8425 (tttt) cc_final: 0.8042 (ttpt) REVERT: B 28 TYR cc_start: 0.7959 (m-10) cc_final: 0.7460 (m-10) REVERT: B 31 ARG cc_start: 0.7438 (ttt90) cc_final: 0.7021 (ttt90) REVERT: B 80 LEU cc_start: 0.8578 (mp) cc_final: 0.7540 (tt) REVERT: B 82 ILE cc_start: 0.8187 (mp) cc_final: 0.7819 (mp) REVERT: B 89 LYS cc_start: 0.8266 (mmmt) cc_final: 0.7844 (mmmt) REVERT: B 92 ASP cc_start: 0.7865 (t0) cc_final: 0.7358 (t0) REVERT: B 95 ARG cc_start: 0.7701 (ttp-110) cc_final: 0.7393 (ttp-170) REVERT: B 98 LEU cc_start: 0.6996 (tp) cc_final: 0.5999 (tp) REVERT: B 109 GLU cc_start: 0.6562 (pm20) cc_final: 0.6084 (pm20) REVERT: B 110 THR cc_start: 0.8465 (m) cc_final: 0.8046 (p) REVERT: B 118 ARG cc_start: 0.7923 (ttm170) cc_final: 0.7633 (mtp85) REVERT: B 121 GLU cc_start: 0.7990 (mm-30) cc_final: 0.7546 (mm-30) REVERT: B 123 ILE cc_start: 0.8978 (OUTLIER) cc_final: 0.8717 (tp) REVERT: B 129 LYS cc_start: 0.8294 (ttpp) cc_final: 0.7866 (ttpp) REVERT: B 131 ILE cc_start: 0.8615 (OUTLIER) cc_final: 0.8336 (tp) REVERT: B 135 GLU cc_start: 0.7026 (mm-30) cc_final: 0.6656 (mm-30) REVERT: B 136 PHE cc_start: 0.7670 (t80) cc_final: 0.7360 (t80) REVERT: B 138 HIS cc_start: 0.7931 (m-70) cc_final: 0.7412 (m170) REVERT: B 157 MET cc_start: 0.7273 (ttp) cc_final: 0.6871 (ttp) REVERT: B 161 LYS cc_start: 0.7970 (mtmm) cc_final: 0.6881 (mtmm) REVERT: B 168 ILE cc_start: 0.7902 (mt) cc_final: 0.7487 (pt) REVERT: B 171 MET cc_start: 0.7035 (mmm) cc_final: 0.6722 (mmm) REVERT: B 179 GLN cc_start: 0.8034 (mp10) cc_final: 0.7355 (mp10) REVERT: B 185 HIS cc_start: 0.7470 (t70) cc_final: 0.6994 (t70) REVERT: B 210 LEU cc_start: 0.7689 (mt) cc_final: 0.6857 (mt) REVERT: B 214 ASP cc_start: 0.7972 (m-30) cc_final: 0.7457 (m-30) REVERT: B 227 ASN cc_start: 0.5749 (m-40) cc_final: 0.5489 (m110) REVERT: B 242 MET cc_start: 0.7449 (tpp) cc_final: 0.6934 (ttt) REVERT: B 248 LEU cc_start: 0.7332 (OUTLIER) cc_final: 0.6974 (tp) REVERT: B 258 ASP cc_start: 0.6859 (OUTLIER) cc_final: 0.6456 (m-30) REVERT: B 271 PHE cc_start: 0.7685 (t80) cc_final: 0.7042 (t80) REVERT: B 274 LYS cc_start: 0.8902 (mttt) cc_final: 0.8646 (mmmt) REVERT: C 14 ARG cc_start: 0.6463 (mtm110) cc_final: 0.6157 (mtm110) REVERT: C 16 PHE cc_start: 0.7427 (t80) cc_final: 0.7008 (t80) REVERT: C 29 MET cc_start: 0.7455 (mtp) cc_final: 0.7068 (mtp) REVERT: C 33 ARG cc_start: 0.7741 (ptm160) cc_final: 0.7234 (ptm160) REVERT: C 41 GLU cc_start: 0.7256 (OUTLIER) cc_final: 0.7003 (tt0) REVERT: C 44 CYS cc_start: 0.7560 (m) cc_final: 0.7339 (m) REVERT: C 61 LYS cc_start: 0.8472 (tppt) cc_final: 0.8048 (tppt) REVERT: C 98 LEU cc_start: 0.8444 (tp) cc_final: 0.8137 (tp) REVERT: C 101 MET cc_start: 0.7255 (ppp) cc_final: 0.6800 (ppp) REVERT: C 128 VAL cc_start: 0.8776 (t) cc_final: 0.8292 (p) REVERT: C 129 LYS cc_start: 0.8770 (mttp) cc_final: 0.8032 (mtmm) REVERT: C 134 ASP cc_start: 0.6814 (m-30) cc_final: 0.6345 (m-30) REVERT: C 135 GLU cc_start: 0.7047 (mm-30) cc_final: 0.6594 (mm-30) REVERT: C 137 GLN cc_start: 0.8171 (pm20) cc_final: 0.7755 (pm20) REVERT: C 153 ASN cc_start: 0.8352 (m-40) cc_final: 0.7470 (m110) REVERT: C 199 TYR cc_start: 0.4458 (p90) cc_final: 0.3961 (p90) REVERT: C 211 GLU cc_start: 0.7366 (pp20) cc_final: 0.6919 (pp20) REVERT: C 235 TYR cc_start: 0.6448 (t80) cc_final: 0.6070 (t80) REVERT: C 241 ASN cc_start: 0.7572 (t0) cc_final: 0.7352 (t0) REVERT: C 251 GLN cc_start: 0.8106 (mm-40) cc_final: 0.7325 (mm110) REVERT: C 273 SER cc_start: 0.7998 (m) cc_final: 0.7763 (t) REVERT: D 8 ARG cc_start: 0.8047 (ptp-110) cc_final: 0.7731 (ptp-110) REVERT: D 37 ASP cc_start: 0.7156 (p0) cc_final: 0.6802 (p0) REVERT: D 60 LYS cc_start: 0.8115 (mmmt) cc_final: 0.7815 (mmtp) REVERT: D 61 LYS cc_start: 0.8525 (tppt) cc_final: 0.7823 (tppt) REVERT: D 64 ASN cc_start: 0.8513 (t0) cc_final: 0.8233 (t0) REVERT: D 95 ARG cc_start: 0.8660 (ptp-110) cc_final: 0.8451 (ptp-110) REVERT: D 96 GLU cc_start: 0.8004 (pp20) cc_final: 0.7421 (tm-30) REVERT: D 117 LYS cc_start: 0.8417 (tmtt) cc_final: 0.7223 (tmtt) REVERT: D 150 GLN cc_start: 0.8258 (mp10) cc_final: 0.8047 (mp10) REVERT: D 173 TYR cc_start: 0.8287 (p90) cc_final: 0.7808 (p90) REVERT: D 181 ASN cc_start: 0.7881 (t0) cc_final: 0.7562 (p0) REVERT: D 184 LEU cc_start: 0.8400 (mt) cc_final: 0.7956 (mp) REVERT: D 191 GLN cc_start: 0.7415 (mp10) cc_final: 0.7031 (mp10) REVERT: D 212 TYR cc_start: 0.7402 (m-10) cc_final: 0.7057 (m-10) REVERT: D 222 GLN cc_start: 0.8186 (tp-100) cc_final: 0.7960 (tp40) REVERT: D 237 PHE cc_start: 0.7112 (t80) cc_final: 0.6890 (t80) REVERT: D 241 ASN cc_start: 0.7365 (m-40) cc_final: 0.7108 (m-40) REVERT: D 258 ASP cc_start: 0.6920 (OUTLIER) cc_final: 0.6495 (m-30) REVERT: D 261 HIS cc_start: 0.6398 (m90) cc_final: 0.6121 (m-70) REVERT: D 265 THR cc_start: 0.6811 (OUTLIER) cc_final: 0.6437 (p) REVERT: D 279 ASP cc_start: 0.5713 (t0) cc_final: 0.5247 (t0) REVERT: D 280 LYS cc_start: 0.7521 (mptt) cc_final: 0.7049 (mppt) REVERT: D 296 GLU cc_start: 0.7064 (OUTLIER) cc_final: 0.6784 (tm-30) REVERT: D 297 ASP cc_start: 0.7088 (p0) cc_final: 0.6816 (p0) REVERT: D 308 TRP cc_start: 0.7862 (m100) cc_final: 0.7066 (m100) REVERT: E 24 LYS cc_start: 0.8397 (tmtt) cc_final: 0.7952 (tmtt) REVERT: E 41 GLU cc_start: 0.7107 (OUTLIER) cc_final: 0.6798 (tp30) REVERT: E 60 LYS cc_start: 0.8419 (mttm) cc_final: 0.7953 (mmtm) REVERT: E 61 LYS cc_start: 0.8273 (tppt) cc_final: 0.7963 (tppt) REVERT: E 95 ARG cc_start: 0.7901 (mtm110) cc_final: 0.7381 (ptp90) REVERT: E 107 LEU cc_start: 0.7686 (pt) cc_final: 0.7309 (tt) REVERT: E 109 GLU cc_start: 0.7187 (pp20) cc_final: 0.6229 (pm20) REVERT: E 114 ARG cc_start: 0.7381 (ptp-110) cc_final: 0.6784 (mtp85) REVERT: E 118 ARG cc_start: 0.7834 (ttm170) cc_final: 0.7175 (ttm-80) REVERT: E 121 GLU cc_start: 0.7230 (pp20) cc_final: 0.6830 (pp20) REVERT: E 129 LYS cc_start: 0.8472 (mmtt) cc_final: 0.8135 (mmtt) REVERT: E 141 GLU cc_start: 0.6911 (tm-30) cc_final: 0.6652 (tm-30) REVERT: E 150 GLN cc_start: 0.7843 (mp10) cc_final: 0.7557 (mp10) REVERT: E 153 ASN cc_start: 0.8218 (m-40) cc_final: 0.8000 (m-40) REVERT: E 157 MET cc_start: 0.7826 (ttp) cc_final: 0.7582 (ttp) REVERT: E 175 LYS cc_start: 0.8576 (ptmt) cc_final: 0.7765 (ttpp) REVERT: E 191 GLN cc_start: 0.6544 (mt0) cc_final: 0.6171 (mt0) REVERT: E 210 LEU cc_start: 0.8205 (mt) cc_final: 0.7873 (mt) REVERT: E 211 GLU cc_start: 0.7713 (OUTLIER) cc_final: 0.7136 (pp20) REVERT: E 212 TYR cc_start: 0.7591 (m-10) cc_final: 0.6884 (m-80) REVERT: E 217 LEU cc_start: 0.7862 (OUTLIER) cc_final: 0.7437 (mp) REVERT: E 233 LYS cc_start: 0.7306 (OUTLIER) cc_final: 0.6941 (pttm) REVERT: E 246 ARG cc_start: 0.8201 (tpt-90) cc_final: 0.7753 (tpp80) REVERT: E 282 ASN cc_start: 0.7610 (p0) cc_final: 0.7189 (p0) REVERT: F 8 ARG cc_start: 0.8332 (ttm-80) cc_final: 0.7966 (mmm-85) REVERT: F 13 LYS cc_start: 0.8779 (tptt) cc_final: 0.8348 (tptm) REVERT: F 23 ARG cc_start: 0.8160 (mtm110) cc_final: 0.7732 (mtm-85) REVERT: F 26 LEU cc_start: 0.8011 (mt) cc_final: 0.7611 (pp) REVERT: F 29 MET cc_start: 0.7103 (mtp) cc_final: 0.6771 (mtp) REVERT: F 32 CYS cc_start: 0.8417 (m) cc_final: 0.7539 (m) REVERT: F 39 GLU cc_start: 0.6930 (mp0) cc_final: 0.6291 (mp0) REVERT: F 45 MET cc_start: 0.7598 (ttp) cc_final: 0.6679 (ptp) REVERT: F 59 ILE cc_start: 0.8277 (OUTLIER) cc_final: 0.8033 (mt) REVERT: F 89 LYS cc_start: 0.7498 (mmmt) cc_final: 0.7273 (mmmt) REVERT: F 109 GLU cc_start: 0.8032 (pm20) cc_final: 0.7477 (mp0) REVERT: F 135 GLU cc_start: 0.6473 (mm-30) cc_final: 0.5987 (mm-30) REVERT: F 150 GLN cc_start: 0.7423 (mm-40) cc_final: 0.6809 (mm110) REVERT: F 153 ASN cc_start: 0.8365 (m110) cc_final: 0.7755 (m110) REVERT: F 155 LEU cc_start: 0.8633 (mt) cc_final: 0.8363 (mt) REVERT: F 156 LYS cc_start: 0.8515 (ttpp) cc_final: 0.7942 (tttp) REVERT: F 157 MET cc_start: 0.7838 (ttp) cc_final: 0.7567 (ttp) REVERT: F 160 ASN cc_start: 0.8101 (m-40) cc_final: 0.7753 (m-40) REVERT: F 171 MET cc_start: 0.6963 (mmm) cc_final: 0.5973 (mmm) REVERT: F 175 LYS cc_start: 0.8117 (ptmt) cc_final: 0.7338 (ptmt) REVERT: F 179 GLN cc_start: 0.8313 (mt0) cc_final: 0.7631 (mt0) REVERT: F 188 PHE cc_start: 0.7009 (m-80) cc_final: 0.6804 (m-80) REVERT: F 191 GLN cc_start: 0.6165 (mp10) cc_final: 0.5747 (mp-120) REVERT: F 206 PHE cc_start: 0.7855 (t80) cc_final: 0.7634 (t80) REVERT: F 230 LEU cc_start: 0.8249 (mp) cc_final: 0.7805 (mt) REVERT: F 233 LYS cc_start: 0.8072 (pttm) cc_final: 0.7722 (pttm) REVERT: F 255 GLU cc_start: 0.8226 (tt0) cc_final: 0.7862 (tt0) REVERT: F 269 PHE cc_start: 0.7411 (t80) cc_final: 0.6871 (t80) REVERT: F 271 PHE cc_start: 0.7619 (t80) cc_final: 0.7260 (t80) REVERT: G 11 ARG cc_start: 0.7799 (tmm-80) cc_final: 0.7261 (tmm-80) REVERT: G 14 ARG cc_start: 0.8106 (mpp80) cc_final: 0.7790 (mpp80) REVERT: G 29 MET cc_start: 0.6943 (mtp) cc_final: 0.6306 (mtp) REVERT: G 60 LYS cc_start: 0.8174 (mmmt) cc_final: 0.7629 (tptp) REVERT: G 61 LYS cc_start: 0.8260 (tppt) cc_final: 0.7316 (tppt) REVERT: G 134 ASP cc_start: 0.6117 (OUTLIER) cc_final: 0.5552 (m-30) REVERT: G 141 GLU cc_start: 0.6796 (tp30) cc_final: 0.6454 (tp30) REVERT: G 150 GLN cc_start: 0.7884 (mm-40) cc_final: 0.7554 (mm-40) REVERT: G 153 ASN cc_start: 0.7240 (m-40) cc_final: 0.6875 (m110) REVERT: G 168 ILE cc_start: 0.8009 (mm) cc_final: 0.7808 (mm) REVERT: G 171 MET cc_start: 0.7114 (mmm) cc_final: 0.6772 (mmm) REVERT: G 210 LEU cc_start: 0.8102 (mt) cc_final: 0.7730 (mt) REVERT: G 214 ASP cc_start: 0.7481 (m-30) cc_final: 0.7131 (m-30) REVERT: G 248 LEU cc_start: 0.8395 (tt) cc_final: 0.8110 (tt) REVERT: G 263 THR cc_start: 0.7357 (t) cc_final: 0.7008 (m) REVERT: H 11 ARG cc_start: 0.7775 (tmm-80) cc_final: 0.7156 (tmm-80) REVERT: H 17 VAL cc_start: 0.5464 (OUTLIER) cc_final: 0.4558 (m) REVERT: H 29 MET cc_start: 0.6266 (OUTLIER) cc_final: 0.6048 (ptp) REVERT: H 60 LYS cc_start: 0.8642 (mmmt) cc_final: 0.7800 (mmmm) REVERT: H 61 LYS cc_start: 0.8370 (ttmt) cc_final: 0.8150 (ttmt) REVERT: H 101 MET cc_start: 0.4776 (ppp) cc_final: 0.4350 (ppp) REVERT: H 117 LYS cc_start: 0.8448 (tmtt) cc_final: 0.7995 (tmtt) REVERT: H 118 ARG cc_start: 0.7935 (ttm170) cc_final: 0.7181 (ttm170) REVERT: H 121 GLU cc_start: 0.6828 (pp20) cc_final: 0.6319 (pp20) REVERT: H 141 GLU cc_start: 0.6010 (tp30) cc_final: 0.5631 (tp30) REVERT: H 153 ASN cc_start: 0.8296 (m-40) cc_final: 0.8020 (m-40) REVERT: H 154 TRP cc_start: 0.7889 (t-100) cc_final: 0.7668 (t-100) REVERT: H 190 ILE cc_start: 0.7377 (mt) cc_final: 0.7116 (pt) REVERT: I 55 LYS cc_start: 0.7843 (mtmm) cc_final: 0.7437 (mttp) REVERT: I 59 ILE cc_start: 0.8626 (OUTLIER) cc_final: 0.8236 (tt) REVERT: I 61 LYS cc_start: 0.8149 (tppt) cc_final: 0.7628 (tppt) REVERT: I 101 MET cc_start: 0.6479 (ppp) cc_final: 0.6051 (ppp) REVERT: I 110 THR cc_start: 0.4797 (OUTLIER) cc_final: 0.4530 (p) REVERT: I 114 ARG cc_start: 0.7977 (mtm180) cc_final: 0.7493 (mtm110) REVERT: I 117 LYS cc_start: 0.8228 (mttt) cc_final: 0.7913 (pttt) REVERT: I 156 LYS cc_start: 0.8450 (ttpp) cc_final: 0.8173 (ttpp) REVERT: I 161 LYS cc_start: 0.8353 (mtmm) cc_final: 0.7830 (ttmm) REVERT: I 171 MET cc_start: 0.7451 (mmm) cc_final: 0.7169 (mmm) REVERT: I 208 THR cc_start: 0.6458 (OUTLIER) cc_final: 0.5687 (p) REVERT: I 242 MET cc_start: 0.8052 (tpp) cc_final: 0.7708 (tmm) REVERT: I 247 ASN cc_start: 0.7577 (t0) cc_final: 0.7334 (t0) REVERT: I 258 ASP cc_start: 0.6658 (OUTLIER) cc_final: 0.6405 (m-30) REVERT: I 271 PHE cc_start: 0.7555 (t80) cc_final: 0.6769 (t80) REVERT: J 14 ARG cc_start: 0.6205 (mtt90) cc_final: 0.5317 (mpt180) REVERT: J 29 MET cc_start: 0.7392 (mtp) cc_final: 0.6746 (mtp) REVERT: J 60 LYS cc_start: 0.8313 (mmmt) cc_final: 0.7847 (mmmm) REVERT: J 84 LEU cc_start: 0.8272 (mt) cc_final: 0.7684 (mt) REVERT: J 89 LYS cc_start: 0.8181 (mmmt) cc_final: 0.7627 (ttmm) REVERT: J 109 GLU cc_start: 0.6602 (tm-30) cc_final: 0.6093 (tm-30) REVERT: J 117 LYS cc_start: 0.8505 (tmtt) cc_final: 0.8039 (tmtt) REVERT: J 118 ARG cc_start: 0.7745 (ttm170) cc_final: 0.7070 (ttm170) REVERT: J 121 GLU cc_start: 0.7745 (pp20) cc_final: 0.7452 (pp20) REVERT: J 122 LEU cc_start: 0.8659 (OUTLIER) cc_final: 0.8313 (mp) REVERT: J 151 VAL cc_start: 0.8786 (m) cc_final: 0.8452 (t) REVERT: J 156 LYS cc_start: 0.8377 (ttpp) cc_final: 0.7710 (ttmm) REVERT: J 157 MET cc_start: 0.7610 (ttp) cc_final: 0.6853 (ttp) REVERT: J 158 ILE cc_start: 0.8319 (tp) cc_final: 0.8043 (tt) REVERT: J 160 ASN cc_start: 0.8356 (m-40) cc_final: 0.8100 (m110) REVERT: J 161 LYS cc_start: 0.8503 (mtmm) cc_final: 0.7675 (mtmm) REVERT: J 175 LYS cc_start: 0.8303 (ptmt) cc_final: 0.7825 (ptmt) REVERT: J 187 ARG cc_start: 0.7448 (mtt90) cc_final: 0.7035 (mtt90) REVERT: J 189 SER cc_start: 0.7497 (OUTLIER) cc_final: 0.7015 (t) REVERT: J 193 GLU cc_start: 0.7168 (tp30) cc_final: 0.6825 (tp30) REVERT: J 207 LYS cc_start: 0.8922 (mmtm) cc_final: 0.8612 (mmtm) REVERT: J 232 LYS cc_start: 0.8495 (mmtm) cc_final: 0.8067 (mmtm) REVERT: J 242 MET cc_start: 0.7741 (tpp) cc_final: 0.7456 (ttt) REVERT: J 274 LYS cc_start: 0.8644 (mttt) cc_final: 0.7972 (mtmm) REVERT: K 16 PHE cc_start: 0.7500 (t80) cc_final: 0.7062 (t80) REVERT: K 26 LEU cc_start: 0.8646 (mt) cc_final: 0.8412 (mp) REVERT: K 29 MET cc_start: 0.7301 (mtp) cc_final: 0.6754 (mtt) REVERT: K 60 LYS cc_start: 0.8364 (mmmt) cc_final: 0.7848 (mmmt) REVERT: K 61 LYS cc_start: 0.8409 (tppt) cc_final: 0.7970 (tppt) REVERT: K 62 TYR cc_start: 0.8216 (t80) cc_final: 0.7995 (t80) REVERT: K 86 ASP cc_start: 0.7332 (t70) cc_final: 0.6824 (t70) REVERT: K 89 LYS cc_start: 0.8474 (mmmt) cc_final: 0.8169 (mmtm) REVERT: K 117 LYS cc_start: 0.8411 (tmtt) cc_final: 0.8154 (tmtt) REVERT: K 118 ARG cc_start: 0.7583 (ttm170) cc_final: 0.6886 (ttm170) REVERT: K 122 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8635 (tt) REVERT: K 150 GLN cc_start: 0.8565 (mp10) cc_final: 0.8205 (mp10) REVERT: K 155 LEU cc_start: 0.7635 (tp) cc_final: 0.7264 (tt) REVERT: K 157 MET cc_start: 0.7753 (ttp) cc_final: 0.7475 (ttm) REVERT: K 161 LYS cc_start: 0.9010 (tppp) cc_final: 0.8570 (ttmm) REVERT: K 171 MET cc_start: 0.7309 (mmm) cc_final: 0.7077 (mmm) REVERT: K 173 TYR cc_start: 0.8710 (p90) cc_final: 0.8313 (p90) REVERT: K 179 GLN cc_start: 0.7907 (mm-40) cc_final: 0.7635 (mp10) REVERT: K 183 GLN cc_start: 0.7656 (pm20) cc_final: 0.7411 (pm20) REVERT: K 187 ARG cc_start: 0.7608 (ttm170) cc_final: 0.7332 (ttm170) REVERT: K 192 VAL cc_start: 0.8705 (OUTLIER) cc_final: 0.8415 (p) REVERT: K 208 THR cc_start: 0.7533 (p) cc_final: 0.7323 (t) REVERT: K 242 MET cc_start: 0.7935 (tpp) cc_final: 0.7518 (tpt) REVERT: K 243 ARG cc_start: 0.7845 (ttm-80) cc_final: 0.7355 (ttm-80) REVERT: K 279 ASP cc_start: 0.7900 (p0) cc_final: 0.7459 (t0) REVERT: K 285 LYS cc_start: 0.8133 (tptt) cc_final: 0.7851 (tptm) REVERT: L 16 PHE cc_start: 0.7811 (t80) cc_final: 0.7288 (t80) REVERT: L 23 ARG cc_start: 0.7860 (mtm110) cc_final: 0.7654 (mtm110) REVERT: L 29 MET cc_start: 0.7936 (mtp) cc_final: 0.6500 (mtp) REVERT: L 33 ARG cc_start: 0.6615 (ttp-110) cc_final: 0.5958 (ttp-110) REVERT: L 55 LYS cc_start: 0.8290 (mtmm) cc_final: 0.7893 (mtmt) REVERT: L 60 LYS cc_start: 0.8727 (mmmt) cc_final: 0.7883 (mmmt) REVERT: L 62 TYR cc_start: 0.7687 (t80) cc_final: 0.6922 (t80) REVERT: L 84 LEU cc_start: 0.7740 (mt) cc_final: 0.7528 (mt) REVERT: L 89 LYS cc_start: 0.7612 (mmmt) cc_final: 0.7363 (mmmt) REVERT: L 96 GLU cc_start: 0.6682 (pp20) cc_final: 0.6283 (pp20) REVERT: L 100 GLU cc_start: 0.7471 (OUTLIER) cc_final: 0.6316 (tt0) REVERT: L 122 LEU cc_start: 0.7482 (OUTLIER) cc_final: 0.7255 (mp) REVERT: L 131 ILE cc_start: 0.7605 (OUTLIER) cc_final: 0.7076 (pt) REVERT: L 146 ARG cc_start: 0.7488 (ptm-80) cc_final: 0.7070 (ptm-80) REVERT: L 156 LYS cc_start: 0.7989 (ttpp) cc_final: 0.7524 (ttmm) REVERT: L 175 LYS cc_start: 0.8260 (ptmt) cc_final: 0.7429 (mtpp) REVERT: L 191 GLN cc_start: 0.7125 (mt0) cc_final: 0.6625 (mt0) REVERT: L 212 TYR cc_start: 0.7541 (m-10) cc_final: 0.7160 (m-10) REVERT: L 213 LEU cc_start: 0.7572 (tp) cc_final: 0.7300 (tp) REVERT: L 235 TYR cc_start: 0.6996 (t80) cc_final: 0.6421 (t80) REVERT: L 241 ASN cc_start: 0.8167 (t0) cc_final: 0.7609 (t0) REVERT: L 248 LEU cc_start: 0.8403 (OUTLIER) cc_final: 0.8184 (pp) REVERT: L 279 ASP cc_start: 0.7517 (p0) cc_final: 0.5775 (t0) REVERT: M 28 TYR cc_start: 0.7860 (m-10) cc_final: 0.7384 (m-10) REVERT: M 29 MET cc_start: 0.6953 (mtp) cc_final: 0.6592 (mtp) REVERT: M 60 LYS cc_start: 0.8553 (mmmt) cc_final: 0.7941 (mmmt) REVERT: M 61 LYS cc_start: 0.8259 (tppt) cc_final: 0.7699 (tppt) REVERT: M 63 LEU cc_start: 0.8507 (pp) cc_final: 0.8220 (pp) REVERT: M 84 LEU cc_start: 0.7693 (mt) cc_final: 0.7259 (mt) REVERT: M 95 ARG cc_start: 0.8072 (ptt180) cc_final: 0.7226 (ttp80) REVERT: M 101 MET cc_start: 0.6535 (ppp) cc_final: 0.6094 (ppp) REVERT: M 114 ARG cc_start: 0.7719 (tpt170) cc_final: 0.7293 (tpt170) REVERT: M 118 ARG cc_start: 0.8012 (OUTLIER) cc_final: 0.7360 (ttp-170) REVERT: M 131 ILE cc_start: 0.7852 (tp) cc_final: 0.7010 (pt) REVERT: M 136 PHE cc_start: 0.7337 (t80) cc_final: 0.6860 (t80) REVERT: M 153 ASN cc_start: 0.6738 (m-40) cc_final: 0.5960 (m-40) REVERT: M 154 TRP cc_start: 0.7508 (t60) cc_final: 0.7243 (t60) REVERT: M 159 LEU cc_start: 0.7815 (tp) cc_final: 0.7580 (tt) REVERT: M 178 LEU cc_start: 0.8473 (mp) cc_final: 0.8228 (mp) REVERT: M 187 ARG cc_start: 0.7164 (tpp80) cc_final: 0.6721 (tpp-160) REVERT: M 206 PHE cc_start: 0.7774 (t80) cc_final: 0.7316 (t80) REVERT: M 210 LEU cc_start: 0.8423 (mt) cc_final: 0.7968 (mt) REVERT: M 211 GLU cc_start: 0.7739 (OUTLIER) cc_final: 0.5969 (pp20) REVERT: M 212 TYR cc_start: 0.7114 (m-10) cc_final: 0.6321 (m-80) REVERT: M 215 LYS cc_start: 0.8564 (OUTLIER) cc_final: 0.8205 (pttt) REVERT: M 220 GLU cc_start: 0.5816 (OUTLIER) cc_final: 0.5435 (pm20) REVERT: M 235 TYR cc_start: 0.7404 (t80) cc_final: 0.6905 (t80) REVERT: M 241 ASN cc_start: 0.7623 (t0) cc_final: 0.7347 (t0) REVERT: M 245 LEU cc_start: 0.8070 (tt) cc_final: 0.7680 (pp) REVERT: M 248 LEU cc_start: 0.8793 (OUTLIER) cc_final: 0.8530 (tt) REVERT: M 255 GLU cc_start: 0.6738 (mt-10) cc_final: 0.6392 (mt-10) REVERT: M 271 PHE cc_start: 0.7425 (t80) cc_final: 0.6750 (t80) REVERT: M 275 LEU cc_start: 0.8763 (mt) cc_final: 0.8255 (mt) REVERT: M 284 TRP cc_start: 0.6992 (t60) cc_final: 0.6364 (t60) REVERT: M 285 LYS cc_start: 0.8782 (tptt) cc_final: 0.8373 (mptt) REVERT: N 41 GLU cc_start: 0.6182 (OUTLIER) cc_final: 0.5718 (tp30) REVERT: N 45 MET cc_start: 0.7132 (mmp) cc_final: 0.6409 (mmp) REVERT: N 89 LYS cc_start: 0.7673 (mmmt) cc_final: 0.7295 (mmmt) REVERT: N 135 GLU cc_start: 0.4763 (mm-30) cc_final: 0.4410 (mm-30) REVERT: N 185 HIS cc_start: 0.6803 (OUTLIER) cc_final: 0.5458 (p-80) REVERT: N 209 PHE cc_start: 0.7109 (t80) cc_final: 0.6769 (t80) REVERT: N 212 TYR cc_start: 0.8034 (m-80) cc_final: 0.7736 (m-80) REVERT: N 234 LEU cc_start: 0.7690 (mt) cc_final: 0.7353 (mm) REVERT: N 245 LEU cc_start: 0.8075 (tt) cc_final: 0.7575 (pp) REVERT: N 248 LEU cc_start: 0.8540 (tt) cc_final: 0.7977 (pp) outliers start: 176 outliers final: 126 residues processed: 1395 average time/residue: 0.2586 time to fit residues: 555.5051 Evaluate side-chains 1445 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 165 poor density : 1280 time to evaluate : 1.231 ------------------------------------------------------------------------------- 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 177 VAL Chi-restraints excluded: chain A residue 234 LEU Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 4 THR Chi-restraints excluded: chain B residue 6 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 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 151 VAL Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 161 LYS Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 29 MET Chi-restraints excluded: chain D residue 35 LEU Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 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 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 265 THR 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 46 MET 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 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 262 GLU Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain E residue 311 TYR Chi-restraints excluded: chain F residue 19 THR Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 81 HIS Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 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 G residue 82 ILE Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 132 ILE Chi-restraints excluded: chain G residue 134 ASP Chi-restraints excluded: chain G residue 148 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 286 ASN 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 158 ILE 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 39 GLU Chi-restraints excluded: chain I residue 59 ILE Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 110 THR Chi-restraints excluded: chain I residue 116 THR 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 208 THR 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 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 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 82 ILE Chi-restraints excluded: chain K residue 95 ARG Chi-restraints excluded: chain K residue 122 LEU Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 192 VAL 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 100 GLU Chi-restraints excluded: chain L residue 122 LEU Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 248 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 171 MET 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 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 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 97 LEU Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 132 ILE Chi-restraints excluded: chain N residue 173 TYR Chi-restraints excluded: chain N residue 185 HIS Chi-restraints excluded: chain N residue 211 GLU Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 265 THR Chi-restraints excluded: chain N residue 275 LEU Chi-restraints excluded: chain N residue 314 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 247 optimal weight: 2.9990 chunk 17 optimal weight: 5.9990 chunk 305 optimal weight: 0.9990 chunk 235 optimal weight: 0.0010 chunk 219 optimal weight: 0.9980 chunk 248 optimal weight: 0.0870 chunk 44 optimal weight: 0.3980 chunk 234 optimal weight: 0.0970 chunk 27 optimal weight: 20.0000 chunk 148 optimal weight: 0.9980 chunk 48 optimal weight: 0.9980 overall best weight: 0.3162 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 251 GLN ** D 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 185 HIS ** H 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 87 ASN ** L 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 286 ASN M 145 ASN ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4352 r_free = 0.4352 target = 0.171258 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3915 r_free = 0.3915 target = 0.137900 restraints weight = 70674.815| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3974 r_free = 0.3974 target = 0.142438 restraints weight = 38995.157| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.4014 r_free = 0.4014 target = 0.145532 restraints weight = 25369.248| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.4040 r_free = 0.4040 target = 0.147610 restraints weight = 18430.977| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.4059 r_free = 0.4059 target = 0.149033 restraints weight = 14616.244| |-----------------------------------------------------------------------------| r_work (final): 0.4057 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6615 moved from start: 0.5418 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.259 37270 Z= 0.289 Angle : 1.015 59.196 50798 Z= 0.552 Chirality : 0.065 2.926 5678 Planarity : 0.006 0.260 6232 Dihedral : 15.568 94.510 5664 Min Nonbonded Distance : 1.841 Molprobity Statistics. All-atom Clashscore : 20.42 Ramachandran Plot: Outliers : 0.05 % Allowed : 8.41 % Favored : 91.54 % Rotamer: Outliers : 4.82 % Allowed : 36.49 % Favored : 58.69 % Cbeta Deviations : 0.07 % 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: -1.31 (0.13), residues: 4326 helix: -0.00 (0.11), residues: 2198 sheet: -1.91 (0.26), residues: 476 loop : -1.60 (0.16), residues: 1652 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.036 0.001 ARG D 31 TYR 0.066 0.002 TYR D 28 PHE 0.085 0.002 PHE L 271 TRP 0.047 0.002 TRP I 308 HIS 0.422 0.004 HIS F 81 Details of bonding type rmsd/Z covalent geometry : bond 0.00624 / 0.29 (37268) covalent geometry : angle 1.01531 / 0.55 (50798) hydrogen bonds : bond 0.03700 / 2.43 ( 1481) hydrogen bonds : angle 4.30475 / 3.09 ( 4320) Misc. bond : bond 0.00057 / 0.03 ( 2) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10682.92 seconds wall clock time: 183 minutes 36.90 seconds (11016.90 seconds total)