Starting phenix.real_space_refine on Mon Aug 25 13:08:28 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8vfm_43188/08_2025/8vfm_43188.cif Found real_map, /net/cci-nas-00/data/ceres_data/8vfm_43188/08_2025/8vfm_43188.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8vfm_43188/08_2025/8vfm_43188.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8vfm_43188/08_2025/8vfm_43188.map" model { file = "/net/cci-nas-00/data/ceres_data/8vfm_43188/08_2025/8vfm_43188.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8vfm_43188/08_2025/8vfm_43188.cif" } resolution = 3.6 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= 0.003 sd= 0.037 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: 6 Type Number sf(0) Gaussians P 16 5.49 5 Mg 8 5.21 5 S 184 5.16 5 C 17868 2.51 5 N 4816 2.21 5 O 5424 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 28316 Number of models: 1 Model: "" Number of chains: 20 Chain: "B" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 162, 1223 Classifications: {'peptide': 162} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 8} Link IDs: {'PTRANS': 9, 'TRANS': 152} Unresolved non-hydrogen bonds: 48 Unresolved non-hydrogen angles: 61 Unresolved non-hydrogen dihedrals: 41 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'TYR:plan': 2, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 29 Chain: "A" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 162, 1223 Classifications: {'peptide': 162} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 8} Link IDs: {'PTRANS': 9, 'TRANS': 152} Unresolved non-hydrogen bonds: 48 Unresolved non-hydrogen angles: 61 Unresolved non-hydrogen dihedrals: 41 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'TYR:plan': 2, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 29 Chain: "C" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 162, 1223 Classifications: {'peptide': 162} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 8} Link IDs: {'PTRANS': 9, 'TRANS': 152} Unresolved non-hydrogen bonds: 48 Unresolved non-hydrogen angles: 61 Unresolved non-hydrogen dihedrals: 41 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'TYR:plan': 2, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 29 Chain: "I" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 162, 1223 Classifications: {'peptide': 162} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 8} Link IDs: {'PTRANS': 9, 'TRANS': 152} Unresolved non-hydrogen bonds: 48 Unresolved non-hydrogen angles: 61 Unresolved non-hydrogen dihedrals: 41 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'TYR:plan': 2, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 29 Chain: "J" Number of atoms: 2900 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2900 Classifications: {'peptide': 371} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 19, 'TRANS': 351} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'HIC:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "L" Number of atoms: 2900 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2900 Classifications: {'peptide': 371} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 19, 'TRANS': 351} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'HIC:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "M" Number of atoms: 2900 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2900 Classifications: {'peptide': 371} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 19, 'TRANS': 351} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'HIC:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "N" Number of atoms: 2900 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2900 Classifications: {'peptide': 371} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 19, 'TRANS': 351} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'HIC:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "R" Number of atoms: 2900 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2900 Classifications: {'peptide': 371} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 19, 'TRANS': 351} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'HIC:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "S" Number of atoms: 2900 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2900 Classifications: {'peptide': 371} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 19, 'TRANS': 351} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'HIC:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "U" Number of atoms: 2900 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2900 Classifications: {'peptide': 371} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 19, 'TRANS': 351} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'HIC:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "W" Number of atoms: 2900 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2900 Classifications: {'peptide': 371} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 19, 'TRANS': 351} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'HIC:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "L" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "M" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "N" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "R" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "S" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "U" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "W" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 6.04, per 1000 atoms: 0.21 Number of scatterers: 28316 At special positions: 0 Unit cell: (113.208, 102.528, 278.748, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 184 16.00 P 16 15.00 Mg 8 11.99 O 5424 8.00 N 4816 7.00 C 17868 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=0, symmetry=0 Time building additional restraints: 1.73 Conformation dependent library (CDL) restraints added in 975.3 milliseconds Enol-peptide restraints added in 953.7 nanoseconds 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6688 Finding SS restraints... Secondary structure from input PDB file: 196 helices and 48 sheets defined 49.8% alpha, 9.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.07 Creating SS restraints... Processing helix chain 'B' and resid 531 through 536 Processing helix chain 'B' and resid 541 through 554 removed outlier: 3.912A pdb=" N THR B 545 " --> pdb=" O ASP B 541 " (cutoff:3.500A) Processing helix chain 'B' and resid 561 through 573 removed outlier: 4.130A pdb=" N ALA B 567 " --> pdb=" O PRO B 563 " (cutoff:3.500A) Processing helix chain 'B' and resid 579 through 591 removed outlier: 3.753A pdb=" N ALA B 588 " --> pdb=" O ALA B 584 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLN B 589 " --> pdb=" O ALA B 585 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N SER B 591 " --> pdb=" O LYS B 587 " (cutoff:3.500A) Processing helix chain 'B' and resid 592 through 595 Processing helix chain 'B' and resid 596 through 612 removed outlier: 3.959A pdb=" N GLU B 604 " --> pdb=" O LYS B 600 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N THR B 605 " --> pdb=" O ALA B 601 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LEU B 606 " --> pdb=" O LYS B 602 " (cutoff:3.500A) Processing helix chain 'B' and resid 615 through 624 removed outlier: 3.761A pdb=" N LEU B 624 " --> pdb=" O ALA B 620 " (cutoff:3.500A) Processing helix chain 'B' and resid 624 through 630 removed outlier: 3.538A pdb=" N ALA B 630 " --> pdb=" O PHE B 626 " (cutoff:3.500A) Processing helix chain 'B' and resid 640 through 651 removed outlier: 3.625A pdb=" N LEU B 647 " --> pdb=" O LEU B 643 " (cutoff:3.500A) Processing helix chain 'A' and resid 531 through 536 Processing helix chain 'A' and resid 541 through 554 removed outlier: 3.912A pdb=" N THR A 545 " --> pdb=" O ASP A 541 " (cutoff:3.500A) Processing helix chain 'A' and resid 561 through 573 removed outlier: 4.130A pdb=" N ALA A 567 " --> pdb=" O PRO A 563 " (cutoff:3.500A) Processing helix chain 'A' and resid 579 through 591 removed outlier: 3.754A pdb=" N ALA A 588 " --> pdb=" O ALA A 584 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN A 589 " --> pdb=" O ALA A 585 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER A 591 " --> pdb=" O LYS A 587 " (cutoff:3.500A) Processing helix chain 'A' and resid 592 through 595 Processing helix chain 'A' and resid 596 through 612 removed outlier: 3.959A pdb=" N GLU A 604 " --> pdb=" O LYS A 600 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N THR A 605 " --> pdb=" O ALA A 601 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LEU A 606 " --> pdb=" O LYS A 602 " (cutoff:3.500A) Processing helix chain 'A' and resid 615 through 624 removed outlier: 3.761A pdb=" N LEU A 624 " --> pdb=" O ALA A 620 " (cutoff:3.500A) Processing helix chain 'A' and resid 624 through 630 removed outlier: 3.538A pdb=" N ALA A 630 " --> pdb=" O PHE A 626 " (cutoff:3.500A) Processing helix chain 'A' and resid 640 through 651 removed outlier: 3.625A pdb=" N LEU A 647 " --> pdb=" O LEU A 643 " (cutoff:3.500A) Processing helix chain 'C' and resid 531 through 536 Processing helix chain 'C' and resid 541 through 554 removed outlier: 3.912A pdb=" N THR C 545 " --> pdb=" O ASP C 541 " (cutoff:3.500A) Processing helix chain 'C' and resid 561 through 573 removed outlier: 4.130A pdb=" N ALA C 567 " --> pdb=" O PRO C 563 " (cutoff:3.500A) Processing helix chain 'C' and resid 579 through 591 removed outlier: 3.755A pdb=" N ALA C 588 " --> pdb=" O ALA C 584 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN C 589 " --> pdb=" O ALA C 585 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N SER C 591 " --> pdb=" O LYS C 587 " (cutoff:3.500A) Processing helix chain 'C' and resid 592 through 595 Processing helix chain 'C' and resid 596 through 612 removed outlier: 3.958A pdb=" N GLU C 604 " --> pdb=" O LYS C 600 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N THR C 605 " --> pdb=" O ALA C 601 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LEU C 606 " --> pdb=" O LYS C 602 " (cutoff:3.500A) Processing helix chain 'C' and resid 615 through 624 removed outlier: 3.761A pdb=" N LEU C 624 " --> pdb=" O ALA C 620 " (cutoff:3.500A) Processing helix chain 'C' and resid 624 through 630 removed outlier: 3.538A pdb=" N ALA C 630 " --> pdb=" O PHE C 626 " (cutoff:3.500A) Processing helix chain 'C' and resid 640 through 651 removed outlier: 3.626A pdb=" N LEU C 647 " --> pdb=" O LEU C 643 " (cutoff:3.500A) Processing helix chain 'I' and resid 531 through 536 Processing helix chain 'I' and resid 541 through 554 removed outlier: 3.911A pdb=" N THR I 545 " --> pdb=" O ASP I 541 " (cutoff:3.500A) Processing helix chain 'I' and resid 561 through 573 removed outlier: 4.130A pdb=" N ALA I 567 " --> pdb=" O PRO I 563 " (cutoff:3.500A) Processing helix chain 'I' and resid 579 through 591 removed outlier: 3.753A pdb=" N ALA I 588 " --> pdb=" O ALA I 584 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN I 589 " --> pdb=" O ALA I 585 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N SER I 591 " --> pdb=" O LYS I 587 " (cutoff:3.500A) Processing helix chain 'I' and resid 592 through 595 Processing helix chain 'I' and resid 596 through 612 removed outlier: 3.958A pdb=" N GLU I 604 " --> pdb=" O LYS I 600 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N THR I 605 " --> pdb=" O ALA I 601 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LEU I 606 " --> pdb=" O LYS I 602 " (cutoff:3.500A) Processing helix chain 'I' and resid 615 through 624 removed outlier: 3.762A pdb=" N LEU I 624 " --> pdb=" O ALA I 620 " (cutoff:3.500A) Processing helix chain 'I' and resid 624 through 630 removed outlier: 3.538A pdb=" N ALA I 630 " --> pdb=" O PHE I 626 " (cutoff:3.500A) Processing helix chain 'I' and resid 640 through 651 removed outlier: 3.625A pdb=" N LEU I 647 " --> pdb=" O LEU I 643 " (cutoff:3.500A) Processing helix chain 'J' and resid 55 through 61 Processing helix chain 'J' and resid 78 through 91 removed outlier: 3.625A pdb=" N LYS J 84 " --> pdb=" O ASP J 80 " (cutoff:3.500A) Processing helix chain 'J' and resid 113 through 128 removed outlier: 3.887A pdb=" N MET J 119 " --> pdb=" O ASN J 115 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N THR J 126 " --> pdb=" O ILE J 122 " (cutoff:3.500A) Processing helix chain 'J' and resid 137 through 146 removed outlier: 4.164A pdb=" N TYR J 143 " --> pdb=" O VAL J 139 " (cutoff:3.500A) Processing helix chain 'J' and resid 171 through 175 removed outlier: 3.557A pdb=" N ILE J 175 " --> pdb=" O PRO J 172 " (cutoff:3.500A) Processing helix chain 'J' and resid 181 through 194 removed outlier: 3.818A pdb=" N THR J 194 " --> pdb=" O MET J 190 " (cutoff:3.500A) Processing helix chain 'J' and resid 195 through 197 No H-bonds generated for 'chain 'J' and resid 195 through 197' Processing helix chain 'J' and resid 202 through 217 removed outlier: 3.567A pdb=" N ARG J 210 " --> pdb=" O ARG J 206 " (cutoff:3.500A) Processing helix chain 'J' and resid 222 through 232 removed outlier: 3.540A pdb=" N THR J 229 " --> pdb=" O ASN J 225 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N SER J 232 " --> pdb=" O ALA J 228 " (cutoff:3.500A) Processing helix chain 'J' and resid 252 through 257 removed outlier: 3.700A pdb=" N CYS J 257 " --> pdb=" O GLU J 253 " (cutoff:3.500A) Processing helix chain 'J' and resid 258 through 262 removed outlier: 3.571A pdb=" N LEU J 261 " --> pdb=" O PRO J 258 " (cutoff:3.500A) Processing helix chain 'J' and resid 263 through 267 Processing helix chain 'J' and resid 275 through 285 removed outlier: 3.639A pdb=" N TYR J 279 " --> pdb=" O HIS J 275 " (cutoff:3.500A) Processing helix chain 'J' and resid 289 through 295 removed outlier: 3.601A pdb=" N ALA J 295 " --> pdb=" O LYS J 291 " (cutoff:3.500A) Processing helix chain 'J' and resid 301 through 306 removed outlier: 3.622A pdb=" N TYR J 306 " --> pdb=" O THR J 303 " (cutoff:3.500A) Processing helix chain 'J' and resid 308 through 321 removed outlier: 3.557A pdb=" N LYS J 315 " --> pdb=" O ASP J 311 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR J 318 " --> pdb=" O GLN J 314 " (cutoff:3.500A) Processing helix chain 'J' and resid 334 through 336 No H-bonds generated for 'chain 'J' and resid 334 through 336' Processing helix chain 'J' and resid 337 through 347 Processing helix chain 'J' and resid 359 through 363 Processing helix chain 'J' and resid 366 through 373 removed outlier: 3.859A pdb=" N VAL J 370 " --> pdb=" O PRO J 367 " (cutoff:3.500A) Processing helix chain 'L' and resid 55 through 61 Processing helix chain 'L' and resid 78 through 91 removed outlier: 3.625A pdb=" N LYS L 84 " --> pdb=" O ASP L 80 " (cutoff:3.500A) Processing helix chain 'L' and resid 113 through 128 removed outlier: 3.887A pdb=" N MET L 119 " --> pdb=" O ASN L 115 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N THR L 126 " --> pdb=" O ILE L 122 " (cutoff:3.500A) Processing helix chain 'L' and resid 137 through 146 removed outlier: 4.165A pdb=" N TYR L 143 " --> pdb=" O VAL L 139 " (cutoff:3.500A) Processing helix chain 'L' and resid 171 through 175 removed outlier: 3.557A pdb=" N ILE L 175 " --> pdb=" O PRO L 172 " (cutoff:3.500A) Processing helix chain 'L' and resid 181 through 194 removed outlier: 3.817A pdb=" N THR L 194 " --> pdb=" O MET L 190 " (cutoff:3.500A) Processing helix chain 'L' and resid 195 through 197 No H-bonds generated for 'chain 'L' and resid 195 through 197' Processing helix chain 'L' and resid 202 through 217 removed outlier: 3.567A pdb=" N ARG L 210 " --> pdb=" O ARG L 206 " (cutoff:3.500A) Processing helix chain 'L' and resid 222 through 232 removed outlier: 3.540A pdb=" N THR L 229 " --> pdb=" O ASN L 225 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N SER L 232 " --> pdb=" O ALA L 228 " (cutoff:3.500A) Processing helix chain 'L' and resid 252 through 257 removed outlier: 3.700A pdb=" N CYS L 257 " --> pdb=" O GLU L 253 " (cutoff:3.500A) Processing helix chain 'L' and resid 258 through 262 removed outlier: 3.572A pdb=" N LEU L 261 " --> pdb=" O PRO L 258 " (cutoff:3.500A) Processing helix chain 'L' and resid 263 through 267 Processing helix chain 'L' and resid 275 through 285 removed outlier: 3.639A pdb=" N TYR L 279 " --> pdb=" O HIS L 275 " (cutoff:3.500A) Processing helix chain 'L' and resid 289 through 295 removed outlier: 3.601A pdb=" N ALA L 295 " --> pdb=" O LYS L 291 " (cutoff:3.500A) Processing helix chain 'L' and resid 301 through 306 removed outlier: 3.622A pdb=" N TYR L 306 " --> pdb=" O THR L 303 " (cutoff:3.500A) Processing helix chain 'L' and resid 308 through 321 removed outlier: 3.555A pdb=" N LYS L 315 " --> pdb=" O ASP L 311 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR L 318 " --> pdb=" O GLN L 314 " (cutoff:3.500A) Processing helix chain 'L' and resid 334 through 336 No H-bonds generated for 'chain 'L' and resid 334 through 336' Processing helix chain 'L' and resid 337 through 347 Processing helix chain 'L' and resid 359 through 363 Processing helix chain 'L' and resid 366 through 373 removed outlier: 3.858A pdb=" N VAL L 370 " --> pdb=" O PRO L 367 " (cutoff:3.500A) Processing helix chain 'M' and resid 55 through 61 Processing helix chain 'M' and resid 78 through 91 removed outlier: 3.625A pdb=" N LYS M 84 " --> pdb=" O ASP M 80 " (cutoff:3.500A) Processing helix chain 'M' and resid 113 through 128 removed outlier: 3.886A pdb=" N MET M 119 " --> pdb=" O ASN M 115 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N THR M 126 " --> pdb=" O ILE M 122 " (cutoff:3.500A) Processing helix chain 'M' and resid 137 through 146 removed outlier: 4.164A pdb=" N TYR M 143 " --> pdb=" O VAL M 139 " (cutoff:3.500A) Processing helix chain 'M' and resid 171 through 175 removed outlier: 3.557A pdb=" N ILE M 175 " --> pdb=" O PRO M 172 " (cutoff:3.500A) Processing helix chain 'M' and resid 181 through 194 removed outlier: 3.817A pdb=" N THR M 194 " --> pdb=" O MET M 190 " (cutoff:3.500A) Processing helix chain 'M' and resid 195 through 197 No H-bonds generated for 'chain 'M' and resid 195 through 197' Processing helix chain 'M' and resid 202 through 217 removed outlier: 3.567A pdb=" N ARG M 210 " --> pdb=" O ARG M 206 " (cutoff:3.500A) Processing helix chain 'M' and resid 222 through 232 removed outlier: 3.539A pdb=" N THR M 229 " --> pdb=" O ASN M 225 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N SER M 232 " --> pdb=" O ALA M 228 " (cutoff:3.500A) Processing helix chain 'M' and resid 252 through 257 removed outlier: 3.699A pdb=" N CYS M 257 " --> pdb=" O GLU M 253 " (cutoff:3.500A) Processing helix chain 'M' and resid 258 through 262 removed outlier: 3.571A pdb=" N LEU M 261 " --> pdb=" O PRO M 258 " (cutoff:3.500A) Processing helix chain 'M' and resid 263 through 267 Processing helix chain 'M' and resid 275 through 285 removed outlier: 3.639A pdb=" N TYR M 279 " --> pdb=" O HIS M 275 " (cutoff:3.500A) Processing helix chain 'M' and resid 289 through 295 removed outlier: 3.601A pdb=" N ALA M 295 " --> pdb=" O LYS M 291 " (cutoff:3.500A) Processing helix chain 'M' and resid 301 through 306 removed outlier: 3.622A pdb=" N TYR M 306 " --> pdb=" O THR M 303 " (cutoff:3.500A) Processing helix chain 'M' and resid 308 through 321 removed outlier: 3.556A pdb=" N LYS M 315 " --> pdb=" O ASP M 311 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR M 318 " --> pdb=" O GLN M 314 " (cutoff:3.500A) Processing helix chain 'M' and resid 334 through 336 No H-bonds generated for 'chain 'M' and resid 334 through 336' Processing helix chain 'M' and resid 337 through 347 Processing helix chain 'M' and resid 359 through 363 Processing helix chain 'M' and resid 366 through 373 removed outlier: 3.858A pdb=" N VAL M 370 " --> pdb=" O PRO M 367 " (cutoff:3.500A) Processing helix chain 'N' and resid 55 through 61 Processing helix chain 'N' and resid 78 through 91 removed outlier: 3.625A pdb=" N LYS N 84 " --> pdb=" O ASP N 80 " (cutoff:3.500A) Processing helix chain 'N' and resid 113 through 128 removed outlier: 3.887A pdb=" N MET N 119 " --> pdb=" O ASN N 115 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N THR N 126 " --> pdb=" O ILE N 122 " (cutoff:3.500A) Processing helix chain 'N' and resid 137 through 146 removed outlier: 4.165A pdb=" N TYR N 143 " --> pdb=" O VAL N 139 " (cutoff:3.500A) Processing helix chain 'N' and resid 171 through 175 removed outlier: 3.557A pdb=" N ILE N 175 " --> pdb=" O PRO N 172 " (cutoff:3.500A) Processing helix chain 'N' and resid 181 through 194 removed outlier: 3.817A pdb=" N THR N 194 " --> pdb=" O MET N 190 " (cutoff:3.500A) Processing helix chain 'N' and resid 195 through 197 No H-bonds generated for 'chain 'N' and resid 195 through 197' Processing helix chain 'N' and resid 202 through 217 removed outlier: 3.567A pdb=" N ARG N 210 " --> pdb=" O ARG N 206 " (cutoff:3.500A) Processing helix chain 'N' and resid 222 through 232 removed outlier: 3.539A pdb=" N THR N 229 " --> pdb=" O ASN N 225 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N SER N 232 " --> pdb=" O ALA N 228 " (cutoff:3.500A) Processing helix chain 'N' and resid 252 through 257 removed outlier: 3.699A pdb=" N CYS N 257 " --> pdb=" O GLU N 253 " (cutoff:3.500A) Processing helix chain 'N' and resid 258 through 262 removed outlier: 3.571A pdb=" N LEU N 261 " --> pdb=" O PRO N 258 " (cutoff:3.500A) Processing helix chain 'N' and resid 263 through 267 Processing helix chain 'N' and resid 275 through 285 removed outlier: 3.639A pdb=" N TYR N 279 " --> pdb=" O HIS N 275 " (cutoff:3.500A) Processing helix chain 'N' and resid 289 through 295 removed outlier: 3.601A pdb=" N ALA N 295 " --> pdb=" O LYS N 291 " (cutoff:3.500A) Processing helix chain 'N' and resid 301 through 306 removed outlier: 3.622A pdb=" N TYR N 306 " --> pdb=" O THR N 303 " (cutoff:3.500A) Processing helix chain 'N' and resid 308 through 321 removed outlier: 3.555A pdb=" N LYS N 315 " --> pdb=" O ASP N 311 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR N 318 " --> pdb=" O GLN N 314 " (cutoff:3.500A) Processing helix chain 'N' and resid 334 through 336 No H-bonds generated for 'chain 'N' and resid 334 through 336' Processing helix chain 'N' and resid 337 through 347 Processing helix chain 'N' and resid 359 through 363 Processing helix chain 'N' and resid 366 through 373 removed outlier: 3.859A pdb=" N VAL N 370 " --> pdb=" O PRO N 367 " (cutoff:3.500A) Processing helix chain 'R' and resid 55 through 61 Processing helix chain 'R' and resid 78 through 91 removed outlier: 3.625A pdb=" N LYS R 84 " --> pdb=" O ASP R 80 " (cutoff:3.500A) Processing helix chain 'R' and resid 113 through 128 removed outlier: 3.886A pdb=" N MET R 119 " --> pdb=" O ASN R 115 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N THR R 126 " --> pdb=" O ILE R 122 " (cutoff:3.500A) Processing helix chain 'R' and resid 137 through 146 removed outlier: 4.164A pdb=" N TYR R 143 " --> pdb=" O VAL R 139 " (cutoff:3.500A) Processing helix chain 'R' and resid 171 through 175 removed outlier: 3.556A pdb=" N ILE R 175 " --> pdb=" O PRO R 172 " (cutoff:3.500A) Processing helix chain 'R' and resid 181 through 194 removed outlier: 3.817A pdb=" N THR R 194 " --> pdb=" O MET R 190 " (cutoff:3.500A) Processing helix chain 'R' and resid 195 through 197 No H-bonds generated for 'chain 'R' and resid 195 through 197' Processing helix chain 'R' and resid 202 through 217 removed outlier: 3.567A pdb=" N ARG R 210 " --> pdb=" O ARG R 206 " (cutoff:3.500A) Processing helix chain 'R' and resid 222 through 232 removed outlier: 3.539A pdb=" N THR R 229 " --> pdb=" O ASN R 225 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N SER R 232 " --> pdb=" O ALA R 228 " (cutoff:3.500A) Processing helix chain 'R' and resid 252 through 257 removed outlier: 3.699A pdb=" N CYS R 257 " --> pdb=" O GLU R 253 " (cutoff:3.500A) Processing helix chain 'R' and resid 258 through 262 removed outlier: 3.572A pdb=" N LEU R 261 " --> pdb=" O PRO R 258 " (cutoff:3.500A) Processing helix chain 'R' and resid 263 through 267 Processing helix chain 'R' and resid 275 through 285 removed outlier: 3.640A pdb=" N TYR R 279 " --> pdb=" O HIS R 275 " (cutoff:3.500A) Processing helix chain 'R' and resid 289 through 295 removed outlier: 3.601A pdb=" N ALA R 295 " --> pdb=" O LYS R 291 " (cutoff:3.500A) Processing helix chain 'R' and resid 301 through 306 removed outlier: 3.622A pdb=" N TYR R 306 " --> pdb=" O THR R 303 " (cutoff:3.500A) Processing helix chain 'R' and resid 308 through 321 removed outlier: 3.556A pdb=" N LYS R 315 " --> pdb=" O ASP R 311 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR R 318 " --> pdb=" O GLN R 314 " (cutoff:3.500A) Processing helix chain 'R' and resid 334 through 336 No H-bonds generated for 'chain 'R' and resid 334 through 336' Processing helix chain 'R' and resid 337 through 347 Processing helix chain 'R' and resid 359 through 363 Processing helix chain 'R' and resid 366 through 373 removed outlier: 3.859A pdb=" N VAL R 370 " --> pdb=" O PRO R 367 " (cutoff:3.500A) Processing helix chain 'S' and resid 55 through 61 Processing helix chain 'S' and resid 78 through 91 removed outlier: 3.625A pdb=" N LYS S 84 " --> pdb=" O ASP S 80 " (cutoff:3.500A) Processing helix chain 'S' and resid 113 through 128 removed outlier: 3.886A pdb=" N MET S 119 " --> pdb=" O ASN S 115 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N THR S 126 " --> pdb=" O ILE S 122 " (cutoff:3.500A) Processing helix chain 'S' and resid 137 through 146 removed outlier: 4.164A pdb=" N TYR S 143 " --> pdb=" O VAL S 139 " (cutoff:3.500A) Processing helix chain 'S' and resid 171 through 175 removed outlier: 3.557A pdb=" N ILE S 175 " --> pdb=" O PRO S 172 " (cutoff:3.500A) Processing helix chain 'S' and resid 181 through 194 removed outlier: 3.817A pdb=" N THR S 194 " --> pdb=" O MET S 190 " (cutoff:3.500A) Processing helix chain 'S' and resid 195 through 197 No H-bonds generated for 'chain 'S' and resid 195 through 197' Processing helix chain 'S' and resid 202 through 217 removed outlier: 3.567A pdb=" N ARG S 210 " --> pdb=" O ARG S 206 " (cutoff:3.500A) Processing helix chain 'S' and resid 222 through 232 removed outlier: 3.538A pdb=" N THR S 229 " --> pdb=" O ASN S 225 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N SER S 232 " --> pdb=" O ALA S 228 " (cutoff:3.500A) Processing helix chain 'S' and resid 252 through 257 removed outlier: 3.699A pdb=" N CYS S 257 " --> pdb=" O GLU S 253 " (cutoff:3.500A) Processing helix chain 'S' and resid 258 through 262 removed outlier: 3.571A pdb=" N LEU S 261 " --> pdb=" O PRO S 258 " (cutoff:3.500A) Processing helix chain 'S' and resid 263 through 267 Processing helix chain 'S' and resid 275 through 285 removed outlier: 3.639A pdb=" N TYR S 279 " --> pdb=" O HIS S 275 " (cutoff:3.500A) Processing helix chain 'S' and resid 289 through 295 removed outlier: 3.601A pdb=" N ALA S 295 " --> pdb=" O LYS S 291 " (cutoff:3.500A) Processing helix chain 'S' and resid 301 through 306 removed outlier: 3.622A pdb=" N TYR S 306 " --> pdb=" O THR S 303 " (cutoff:3.500A) Processing helix chain 'S' and resid 308 through 321 removed outlier: 3.556A pdb=" N LYS S 315 " --> pdb=" O ASP S 311 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR S 318 " --> pdb=" O GLN S 314 " (cutoff:3.500A) Processing helix chain 'S' and resid 334 through 336 No H-bonds generated for 'chain 'S' and resid 334 through 336' Processing helix chain 'S' and resid 337 through 347 Processing helix chain 'S' and resid 359 through 363 Processing helix chain 'S' and resid 366 through 373 removed outlier: 3.859A pdb=" N VAL S 370 " --> pdb=" O PRO S 367 " (cutoff:3.500A) Processing helix chain 'U' and resid 55 through 61 Processing helix chain 'U' and resid 78 through 91 removed outlier: 3.625A pdb=" N LYS U 84 " --> pdb=" O ASP U 80 " (cutoff:3.500A) Processing helix chain 'U' and resid 113 through 128 removed outlier: 3.887A pdb=" N MET U 119 " --> pdb=" O ASN U 115 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N THR U 126 " --> pdb=" O ILE U 122 " (cutoff:3.500A) Processing helix chain 'U' and resid 137 through 146 removed outlier: 4.164A pdb=" N TYR U 143 " --> pdb=" O VAL U 139 " (cutoff:3.500A) Processing helix chain 'U' and resid 171 through 175 removed outlier: 3.558A pdb=" N ILE U 175 " --> pdb=" O PRO U 172 " (cutoff:3.500A) Processing helix chain 'U' and resid 181 through 194 removed outlier: 3.817A pdb=" N THR U 194 " --> pdb=" O MET U 190 " (cutoff:3.500A) Processing helix chain 'U' and resid 195 through 197 No H-bonds generated for 'chain 'U' and resid 195 through 197' Processing helix chain 'U' and resid 202 through 217 removed outlier: 3.567A pdb=" N ARG U 210 " --> pdb=" O ARG U 206 " (cutoff:3.500A) Processing helix chain 'U' and resid 222 through 232 removed outlier: 3.539A pdb=" N THR U 229 " --> pdb=" O ASN U 225 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N SER U 232 " --> pdb=" O ALA U 228 " (cutoff:3.500A) Processing helix chain 'U' and resid 252 through 257 removed outlier: 3.699A pdb=" N CYS U 257 " --> pdb=" O GLU U 253 " (cutoff:3.500A) Processing helix chain 'U' and resid 258 through 262 removed outlier: 3.572A pdb=" N LEU U 261 " --> pdb=" O PRO U 258 " (cutoff:3.500A) Processing helix chain 'U' and resid 263 through 267 Processing helix chain 'U' and resid 275 through 285 removed outlier: 3.639A pdb=" N TYR U 279 " --> pdb=" O HIS U 275 " (cutoff:3.500A) Processing helix chain 'U' and resid 289 through 295 removed outlier: 3.601A pdb=" N ALA U 295 " --> pdb=" O LYS U 291 " (cutoff:3.500A) Processing helix chain 'U' and resid 301 through 306 removed outlier: 3.622A pdb=" N TYR U 306 " --> pdb=" O THR U 303 " (cutoff:3.500A) Processing helix chain 'U' and resid 308 through 321 removed outlier: 3.556A pdb=" N LYS U 315 " --> pdb=" O ASP U 311 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR U 318 " --> pdb=" O GLN U 314 " (cutoff:3.500A) Processing helix chain 'U' and resid 334 through 336 No H-bonds generated for 'chain 'U' and resid 334 through 336' Processing helix chain 'U' and resid 337 through 347 Processing helix chain 'U' and resid 359 through 363 Processing helix chain 'U' and resid 366 through 373 removed outlier: 3.858A pdb=" N VAL U 370 " --> pdb=" O PRO U 367 " (cutoff:3.500A) Processing helix chain 'W' and resid 55 through 61 Processing helix chain 'W' and resid 78 through 91 removed outlier: 3.625A pdb=" N LYS W 84 " --> pdb=" O ASP W 80 " (cutoff:3.500A) Processing helix chain 'W' and resid 113 through 128 removed outlier: 3.887A pdb=" N MET W 119 " --> pdb=" O ASN W 115 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N THR W 126 " --> pdb=" O ILE W 122 " (cutoff:3.500A) Processing helix chain 'W' and resid 137 through 146 removed outlier: 4.165A pdb=" N TYR W 143 " --> pdb=" O VAL W 139 " (cutoff:3.500A) Processing helix chain 'W' and resid 171 through 175 removed outlier: 3.558A pdb=" N ILE W 175 " --> pdb=" O PRO W 172 " (cutoff:3.500A) Processing helix chain 'W' and resid 181 through 194 removed outlier: 3.817A pdb=" N THR W 194 " --> pdb=" O MET W 190 " (cutoff:3.500A) Processing helix chain 'W' and resid 195 through 197 No H-bonds generated for 'chain 'W' and resid 195 through 197' Processing helix chain 'W' and resid 202 through 217 removed outlier: 3.567A pdb=" N ARG W 210 " --> pdb=" O ARG W 206 " (cutoff:3.500A) Processing helix chain 'W' and resid 222 through 232 removed outlier: 3.539A pdb=" N THR W 229 " --> pdb=" O ASN W 225 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N SER W 232 " --> pdb=" O ALA W 228 " (cutoff:3.500A) Processing helix chain 'W' and resid 252 through 257 removed outlier: 3.699A pdb=" N CYS W 257 " --> pdb=" O GLU W 253 " (cutoff:3.500A) Processing helix chain 'W' and resid 258 through 262 removed outlier: 3.571A pdb=" N LEU W 261 " --> pdb=" O PRO W 258 " (cutoff:3.500A) Processing helix chain 'W' and resid 263 through 267 Processing helix chain 'W' and resid 275 through 285 removed outlier: 3.639A pdb=" N TYR W 279 " --> pdb=" O HIS W 275 " (cutoff:3.500A) Processing helix chain 'W' and resid 289 through 295 removed outlier: 3.600A pdb=" N ALA W 295 " --> pdb=" O LYS W 291 " (cutoff:3.500A) Processing helix chain 'W' and resid 301 through 306 removed outlier: 3.622A pdb=" N TYR W 306 " --> pdb=" O THR W 303 " (cutoff:3.500A) Processing helix chain 'W' and resid 308 through 321 removed outlier: 3.556A pdb=" N LYS W 315 " --> pdb=" O ASP W 311 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR W 318 " --> pdb=" O GLN W 314 " (cutoff:3.500A) Processing helix chain 'W' and resid 334 through 336 No H-bonds generated for 'chain 'W' and resid 334 through 336' Processing helix chain 'W' and resid 337 through 347 Processing helix chain 'W' and resid 359 through 363 Processing helix chain 'W' and resid 366 through 373 removed outlier: 3.858A pdb=" N VAL W 370 " --> pdb=" O PRO W 367 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'J' and resid 29 through 32 removed outlier: 4.111A pdb=" N THR J 106 " --> pdb=" O CYS J 10 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'J' and resid 53 through 54 removed outlier: 3.705A pdb=" N ARG J 37 " --> pdb=" O THR J 66 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'J' and resid 71 through 72 Processing sheet with id=AA4, first strand: chain 'J' and resid 131 through 132 Processing sheet with id=AA5, first strand: chain 'J' and resid 176 through 178 removed outlier: 6.727A pdb=" N ILE J 151 " --> pdb=" O VAL J 298 " (cutoff:3.500A) removed outlier: 7.620A pdb=" N SER J 300 " --> pdb=" O ILE J 151 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N LEU J 153 " --> pdb=" O SER J 300 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'J' and resid 238 through 241 removed outlier: 3.603A pdb=" N LYS J 238 " --> pdb=" O ILE J 250 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'L' and resid 29 through 32 removed outlier: 4.111A pdb=" N THR L 106 " --> pdb=" O CYS L 10 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'L' and resid 53 through 54 removed outlier: 3.705A pdb=" N ARG L 37 " --> pdb=" O THR L 66 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'L' and resid 71 through 72 Processing sheet with id=AB1, first strand: chain 'L' and resid 131 through 132 Processing sheet with id=AB2, first strand: chain 'L' and resid 176 through 178 removed outlier: 6.726A pdb=" N ILE L 151 " --> pdb=" O VAL L 298 " (cutoff:3.500A) removed outlier: 7.620A pdb=" N SER L 300 " --> pdb=" O ILE L 151 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N LEU L 153 " --> pdb=" O SER L 300 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'L' and resid 238 through 241 removed outlier: 3.603A pdb=" N LYS L 238 " --> pdb=" O ILE L 250 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'M' and resid 29 through 32 removed outlier: 4.111A pdb=" N THR M 106 " --> pdb=" O CYS M 10 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'M' and resid 53 through 54 removed outlier: 3.705A pdb=" N ARG M 37 " --> pdb=" O THR M 66 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'M' and resid 71 through 72 Processing sheet with id=AB7, first strand: chain 'M' and resid 131 through 132 Processing sheet with id=AB8, first strand: chain 'M' and resid 176 through 178 removed outlier: 6.728A pdb=" N ILE M 151 " --> pdb=" O VAL M 298 " (cutoff:3.500A) removed outlier: 7.620A pdb=" N SER M 300 " --> pdb=" O ILE M 151 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N LEU M 153 " --> pdb=" O SER M 300 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'M' and resid 238 through 241 removed outlier: 3.602A pdb=" N LYS M 238 " --> pdb=" O ILE M 250 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'N' and resid 29 through 32 removed outlier: 4.110A pdb=" N THR N 106 " --> pdb=" O CYS N 10 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'N' and resid 53 through 54 removed outlier: 3.705A pdb=" N ARG N 37 " --> pdb=" O THR N 66 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'N' and resid 71 through 72 Processing sheet with id=AC4, first strand: chain 'N' and resid 131 through 132 Processing sheet with id=AC5, first strand: chain 'N' and resid 176 through 178 removed outlier: 6.726A pdb=" N ILE N 151 " --> pdb=" O VAL N 298 " (cutoff:3.500A) removed outlier: 7.620A pdb=" N SER N 300 " --> pdb=" O ILE N 151 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N LEU N 153 " --> pdb=" O SER N 300 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'N' and resid 238 through 241 removed outlier: 3.602A pdb=" N LYS N 238 " --> pdb=" O ILE N 250 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'R' and resid 29 through 32 removed outlier: 4.111A pdb=" N THR R 106 " --> pdb=" O CYS R 10 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'R' and resid 53 through 54 removed outlier: 3.705A pdb=" N ARG R 37 " --> pdb=" O THR R 66 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'R' and resid 71 through 72 Processing sheet with id=AD1, first strand: chain 'R' and resid 131 through 132 Processing sheet with id=AD2, first strand: chain 'R' and resid 176 through 178 removed outlier: 6.727A pdb=" N ILE R 151 " --> pdb=" O VAL R 298 " (cutoff:3.500A) removed outlier: 7.620A pdb=" N SER R 300 " --> pdb=" O ILE R 151 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N LEU R 153 " --> pdb=" O SER R 300 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'R' and resid 238 through 241 removed outlier: 3.602A pdb=" N LYS R 238 " --> pdb=" O ILE R 250 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'S' and resid 29 through 32 removed outlier: 4.111A pdb=" N THR S 106 " --> pdb=" O CYS S 10 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'S' and resid 53 through 54 removed outlier: 3.705A pdb=" N ARG S 37 " --> pdb=" O THR S 66 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'S' and resid 71 through 72 Processing sheet with id=AD7, first strand: chain 'S' and resid 131 through 132 Processing sheet with id=AD8, first strand: chain 'S' and resid 176 through 178 removed outlier: 6.726A pdb=" N ILE S 151 " --> pdb=" O VAL S 298 " (cutoff:3.500A) removed outlier: 7.620A pdb=" N SER S 300 " --> pdb=" O ILE S 151 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N LEU S 153 " --> pdb=" O SER S 300 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'S' and resid 238 through 241 removed outlier: 3.603A pdb=" N LYS S 238 " --> pdb=" O ILE S 250 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'U' and resid 29 through 32 removed outlier: 4.111A pdb=" N THR U 106 " --> pdb=" O CYS U 10 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'U' and resid 53 through 54 removed outlier: 3.705A pdb=" N ARG U 37 " --> pdb=" O THR U 66 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'U' and resid 71 through 72 Processing sheet with id=AE4, first strand: chain 'U' and resid 131 through 132 Processing sheet with id=AE5, first strand: chain 'U' and resid 176 through 178 removed outlier: 6.727A pdb=" N ILE U 151 " --> pdb=" O VAL U 298 " (cutoff:3.500A) removed outlier: 7.620A pdb=" N SER U 300 " --> pdb=" O ILE U 151 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N LEU U 153 " --> pdb=" O SER U 300 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'U' and resid 238 through 241 removed outlier: 3.602A pdb=" N LYS U 238 " --> pdb=" O ILE U 250 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'W' and resid 29 through 32 removed outlier: 4.111A pdb=" N THR W 106 " --> pdb=" O CYS W 10 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'W' and resid 53 through 54 removed outlier: 3.704A pdb=" N ARG W 37 " --> pdb=" O THR W 66 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'W' and resid 71 through 72 Processing sheet with id=AF1, first strand: chain 'W' and resid 131 through 132 Processing sheet with id=AF2, first strand: chain 'W' and resid 176 through 178 removed outlier: 6.726A pdb=" N ILE W 151 " --> pdb=" O VAL W 298 " (cutoff:3.500A) removed outlier: 7.621A pdb=" N SER W 300 " --> pdb=" O ILE W 151 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N LEU W 153 " --> pdb=" O SER W 300 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'W' and resid 238 through 241 removed outlier: 3.603A pdb=" N LYS W 238 " --> pdb=" O ILE W 250 " (cutoff:3.500A) 1120 hydrogen bonds defined for protein. 2940 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 5.10 Time building geometry restraints manager: 2.48 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 9269 1.34 - 1.46: 6435 1.46 - 1.58: 12872 1.58 - 1.70: 24 1.70 - 1.81: 324 Bond restraints: 28924 Sorted by residual: bond pdb=" CE1 HIC M 73 " pdb=" NE2 HIC M 73 " ideal model delta sigma weight residual 1.347 1.403 -0.056 2.00e-02 2.50e+03 7.95e+00 bond pdb=" CE1 HIC U 73 " pdb=" NE2 HIC U 73 " ideal model delta sigma weight residual 1.347 1.403 -0.056 2.00e-02 2.50e+03 7.92e+00 bond pdb=" CE1 HIC R 73 " pdb=" NE2 HIC R 73 " ideal model delta sigma weight residual 1.347 1.403 -0.056 2.00e-02 2.50e+03 7.88e+00 bond pdb=" CE1 HIC S 73 " pdb=" NE2 HIC S 73 " ideal model delta sigma weight residual 1.347 1.403 -0.056 2.00e-02 2.50e+03 7.83e+00 bond pdb=" CE1 HIC W 73 " pdb=" NE2 HIC W 73 " ideal model delta sigma weight residual 1.347 1.403 -0.056 2.00e-02 2.50e+03 7.75e+00 ... (remaining 28919 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.55: 34879 1.55 - 3.10: 3540 3.10 - 4.65: 580 4.65 - 6.20: 201 6.20 - 7.75: 40 Bond angle restraints: 39240 Sorted by residual: angle pdb=" N ILE R 267 " pdb=" CA ILE R 267 " pdb=" C ILE R 267 " ideal model delta sigma weight residual 112.29 107.81 4.48 9.40e-01 1.13e+00 2.27e+01 angle pdb=" N ILE S 267 " pdb=" CA ILE S 267 " pdb=" C ILE S 267 " ideal model delta sigma weight residual 112.29 107.82 4.47 9.40e-01 1.13e+00 2.27e+01 angle pdb=" N ILE J 267 " pdb=" CA ILE J 267 " pdb=" C ILE J 267 " ideal model delta sigma weight residual 112.29 107.83 4.46 9.40e-01 1.13e+00 2.25e+01 angle pdb=" N ILE U 267 " pdb=" CA ILE U 267 " pdb=" C ILE U 267 " ideal model delta sigma weight residual 112.29 107.83 4.46 9.40e-01 1.13e+00 2.25e+01 angle pdb=" N ILE N 267 " pdb=" CA ILE N 267 " pdb=" C ILE N 267 " ideal model delta sigma weight residual 112.29 107.84 4.45 9.40e-01 1.13e+00 2.24e+01 ... (remaining 39235 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 22.62: 16799 22.62 - 45.23: 585 45.23 - 67.85: 21 67.85 - 90.46: 16 90.46 - 113.08: 7 Dihedral angle restraints: 17428 sinusoidal: 7004 harmonic: 10424 Sorted by residual: dihedral pdb=" O1B ADP N 802 " pdb=" O3A ADP N 802 " pdb=" PB ADP N 802 " pdb=" PA ADP N 802 " ideal model delta sinusoidal sigma weight residual -60.00 -173.08 113.08 1 2.00e+01 2.50e-03 3.34e+01 dihedral pdb=" O1B ADP L 802 " pdb=" O3A ADP L 802 " pdb=" PB ADP L 802 " pdb=" PA ADP L 802 " ideal model delta sinusoidal sigma weight residual -60.00 -164.47 104.46 1 2.00e+01 2.50e-03 3.00e+01 dihedral pdb=" O1B ADP R 802 " pdb=" O3A ADP R 802 " pdb=" PB ADP R 802 " pdb=" PA ADP R 802 " ideal model delta sinusoidal sigma weight residual -60.00 -162.52 102.52 1 2.00e+01 2.50e-03 2.92e+01 ... (remaining 17425 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.055: 2745 0.055 - 0.109: 1269 0.109 - 0.164: 300 0.164 - 0.219: 50 0.219 - 0.274: 16 Chirality restraints: 4380 Sorted by residual: chirality pdb=" CB ILE W 165 " pdb=" CA ILE W 165 " pdb=" CG1 ILE W 165 " pdb=" CG2 ILE W 165 " both_signs ideal model delta sigma weight residual False 2.64 2.37 0.27 2.00e-01 2.50e+01 1.87e+00 chirality pdb=" CB ILE L 165 " pdb=" CA ILE L 165 " pdb=" CG1 ILE L 165 " pdb=" CG2 ILE L 165 " both_signs ideal model delta sigma weight residual False 2.64 2.37 0.27 2.00e-01 2.50e+01 1.87e+00 chirality pdb=" CB ILE S 165 " pdb=" CA ILE S 165 " pdb=" CG1 ILE S 165 " pdb=" CG2 ILE S 165 " both_signs ideal model delta sigma weight residual False 2.64 2.37 0.27 2.00e-01 2.50e+01 1.87e+00 ... (remaining 4377 not shown) Planarity restraints: 5032 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE S 262 " -0.017 2.00e-02 2.50e+03 1.68e-02 4.97e+00 pdb=" CG PHE S 262 " 0.038 2.00e-02 2.50e+03 pdb=" CD1 PHE S 262 " -0.013 2.00e-02 2.50e+03 pdb=" CD2 PHE S 262 " 0.000 2.00e-02 2.50e+03 pdb=" CE1 PHE S 262 " 0.002 2.00e-02 2.50e+03 pdb=" CE2 PHE S 262 " -0.011 2.00e-02 2.50e+03 pdb=" CZ PHE S 262 " 0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE R 262 " -0.017 2.00e-02 2.50e+03 1.68e-02 4.92e+00 pdb=" CG PHE R 262 " 0.037 2.00e-02 2.50e+03 pdb=" CD1 PHE R 262 " -0.013 2.00e-02 2.50e+03 pdb=" CD2 PHE R 262 " 0.000 2.00e-02 2.50e+03 pdb=" CE1 PHE R 262 " 0.002 2.00e-02 2.50e+03 pdb=" CE2 PHE R 262 " -0.011 2.00e-02 2.50e+03 pdb=" CZ PHE R 262 " 0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE N 262 " 0.017 2.00e-02 2.50e+03 1.67e-02 4.90e+00 pdb=" CG PHE N 262 " -0.037 2.00e-02 2.50e+03 pdb=" CD1 PHE N 262 " 0.013 2.00e-02 2.50e+03 pdb=" CD2 PHE N 262 " -0.001 2.00e-02 2.50e+03 pdb=" CE1 PHE N 262 " -0.002 2.00e-02 2.50e+03 pdb=" CE2 PHE N 262 " 0.011 2.00e-02 2.50e+03 pdb=" CZ PHE N 262 " -0.001 2.00e-02 2.50e+03 ... (remaining 5029 not shown) Histogram of nonbonded interaction distances: 2.02 - 2.59: 385 2.59 - 3.17: 24797 3.17 - 3.75: 45359 3.75 - 4.32: 63539 4.32 - 4.90: 102031 Nonbonded interactions: 236111 Sorted by model distance: nonbonded pdb="MG MG M 801 " pdb=" O3B ADP M 802 " model vdw 2.015 2.170 nonbonded pdb="MG MG N 801 " pdb=" O2B ADP N 802 " model vdw 2.016 2.170 nonbonded pdb="MG MG N 801 " pdb=" O2A ADP N 802 " model vdw 2.059 2.170 nonbonded pdb="MG MG W 801 " pdb=" O1B ADP W 802 " model vdw 2.069 2.170 nonbonded pdb="MG MG S 801 " pdb=" O1B ADP S 802 " model vdw 2.074 2.170 ... (remaining 236106 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: 0.07 Found NCS groups: ncs_group { reference = chain 'B' selection = chain 'A' selection = chain 'C' selection = chain 'I' } ncs_group { reference = chain 'J' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'R' selection = chain 'S' selection = chain 'U' selection = chain 'W' } 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: 2.780 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.400 Check model and map are aligned: 0.080 Set scattering table: 0.070 Process input model: 23.130 Find NCS groups from input model: 0.320 Set up NCS constraints: 0.070 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: 28.140 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7328 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 0.083 28924 Z= 0.489 Angle : 1.050 7.752 39240 Z= 0.564 Chirality : 0.065 0.274 4380 Planarity : 0.007 0.055 5032 Dihedral : 11.038 113.078 10740 Min Nonbonded Distance : 2.015 Molprobity Statistics. All-atom Clashscore : 6.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.10 % Favored : 94.90 % Rotamer: Outliers : 0.00 % Allowed : 2.65 % Favored : 97.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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 aren not related in a simple way. whole: -4.47 (0.11), residues: 3568 helix: -3.98 (0.06), residues: 1468 sheet: -2.46 (0.24), residues: 392 loop : -1.97 (0.13), residues: 1708 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.002 ARG J 254 TYR 0.020 0.003 TYR L 169 PHE 0.038 0.003 PHE S 262 TRP 0.033 0.003 TRP L 340 HIS 0.009 0.002 HIS C 539 Details of bonding type rmsd covalent geometry : bond 0.00946 (28924) covalent geometry : angle 1.04971 (39240) hydrogen bonds : bond 0.28411 ( 1120) hydrogen bonds : angle 10.73382 ( 2940) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1554 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1554 time to evaluate : 1.052 Fit side-chains TARDY: cannot create tardy model for: "LYS B 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LYS A 582 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "LYS C 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 535 MET cc_start: 0.7823 (ptp) cc_final: 0.7249 (ptp) REVERT: B 546 PHE cc_start: 0.8137 (t80) cc_final: 0.7850 (t80) REVERT: B 550 ILE cc_start: 0.8424 (mm) cc_final: 0.8190 (mm) REVERT: B 606 LEU cc_start: 0.8218 (tp) cc_final: 0.7931 (tp) REVERT: B 615 GLN cc_start: 0.6926 (mp10) cc_final: 0.6088 (mp10) REVERT: B 619 LEU cc_start: 0.8120 (mt) cc_final: 0.7797 (mt) REVERT: B 625 GLN cc_start: 0.7528 (tm-30) cc_final: 0.6894 (tm-30) REVERT: A 535 MET cc_start: 0.7599 (ptp) cc_final: 0.7222 (ptp) REVERT: A 603 MET cc_start: 0.7557 (tpt) cc_final: 0.6939 (tpt) REVERT: A 607 LYS cc_start: 0.8115 (ttpp) cc_final: 0.7808 (ttpp) REVERT: A 612 HIS cc_start: 0.8393 (m-70) cc_final: 0.8162 (m90) REVERT: C 551 ARG cc_start: 0.7523 (tpt-90) cc_final: 0.7265 (tpt-90) REVERT: C 615 GLN cc_start: 0.7169 (mp10) cc_final: 0.6643 (mp10) REVERT: C 647 LEU cc_start: 0.8496 (mm) cc_final: 0.8249 (mm) REVERT: I 550 ILE cc_start: 0.8142 (mm) cc_final: 0.7842 (mm) REVERT: I 603 MET cc_start: 0.8317 (tpt) cc_final: 0.7984 (tpt) REVERT: I 615 GLN cc_start: 0.7551 (mp10) cc_final: 0.7214 (mp10) REVERT: I 647 LEU cc_start: 0.8270 (mm) cc_final: 0.8060 (mm) REVERT: J 18 LYS cc_start: 0.7892 (mtmm) cc_final: 0.7641 (mttm) REVERT: J 28 ARG cc_start: 0.8310 (tpp-160) cc_final: 0.8096 (tpp80) REVERT: J 31 PHE cc_start: 0.8271 (p90) cc_final: 0.7875 (p90) REVERT: J 34 ILE cc_start: 0.8546 (mt) cc_final: 0.8075 (tp) REVERT: J 44 MET cc_start: 0.7811 (mmt) cc_final: 0.7394 (mmp) REVERT: J 61 LYS cc_start: 0.8819 (mtpp) cc_final: 0.8418 (mtpp) REVERT: J 79 TRP cc_start: 0.7760 (m100) cc_final: 0.7481 (m100) REVERT: J 82 MET cc_start: 0.8166 (tpt) cc_final: 0.7953 (tpp) REVERT: J 84 LYS cc_start: 0.8347 (ttmm) cc_final: 0.7957 (ttmm) REVERT: J 90 PHE cc_start: 0.8410 (m-10) cc_final: 0.8197 (m-10) REVERT: J 94 LEU cc_start: 0.8577 (mm) cc_final: 0.8347 (mm) REVERT: J 121 GLN cc_start: 0.8476 (tm-30) cc_final: 0.7636 (tm-30) REVERT: J 122 ILE cc_start: 0.8857 (tt) cc_final: 0.7970 (tp) REVERT: J 123 MET cc_start: 0.8162 (tpt) cc_final: 0.7628 (tpp) REVERT: J 124 PHE cc_start: 0.8023 (m-10) cc_final: 0.7808 (m-80) REVERT: J 134 VAL cc_start: 0.8632 (t) cc_final: 0.8390 (t) REVERT: J 136 ILE cc_start: 0.8466 (mp) cc_final: 0.8022 (mm) REVERT: J 140 LEU cc_start: 0.8600 (mt) cc_final: 0.8339 (mm) REVERT: J 143 TYR cc_start: 0.8394 (m-80) cc_final: 0.8041 (m-80) REVERT: J 154 ASP cc_start: 0.7513 (t0) cc_final: 0.7303 (t0) REVERT: J 163 VAL cc_start: 0.8557 (t) cc_final: 0.8248 (m) REVERT: J 165 ILE cc_start: 0.8538 (tt) cc_final: 0.8295 (mt) REVERT: J 187 ASP cc_start: 0.7179 (m-30) cc_final: 0.6733 (m-30) REVERT: J 192 ILE cc_start: 0.8889 (pt) cc_final: 0.8239 (pt) REVERT: J 198 TYR cc_start: 0.7859 (m-80) cc_final: 0.7512 (m-10) REVERT: J 212 ILE cc_start: 0.8134 (mt) cc_final: 0.7907 (mt) REVERT: J 213 LYS cc_start: 0.8096 (ttpt) cc_final: 0.7759 (ttpt) REVERT: J 216 LEU cc_start: 0.8053 (mm) cc_final: 0.7664 (mm) REVERT: J 222 ASP cc_start: 0.8052 (t0) cc_final: 0.7468 (t0) REVERT: J 223 PHE cc_start: 0.8418 (t80) cc_final: 0.7991 (t80) REVERT: J 224 GLU cc_start: 0.8276 (mm-30) cc_final: 0.8034 (mm-30) REVERT: J 225 ASN cc_start: 0.7544 (m-40) cc_final: 0.6576 (m-40) REVERT: J 250 ILE cc_start: 0.8517 (tt) cc_final: 0.8055 (pt) REVERT: J 253 GLU cc_start: 0.7311 (mp0) cc_final: 0.6943 (mp0) REVERT: J 254 ARG cc_start: 0.8092 (ttp-170) cc_final: 0.7889 (tmm-80) REVERT: J 256 ARG cc_start: 0.8323 (ttp-170) cc_final: 0.7151 (ttp80) REVERT: J 259 GLU cc_start: 0.7465 (mm-30) cc_final: 0.7225 (mm-30) REVERT: J 262 PHE cc_start: 0.8547 (m-10) cc_final: 0.8334 (m-80) REVERT: J 263 GLN cc_start: 0.8019 (mp10) cc_final: 0.7235 (mp10) REVERT: J 283 MET cc_start: 0.7580 (mmp) cc_final: 0.7302 (mmm) REVERT: J 290 ARG cc_start: 0.7630 (mtt90) cc_final: 0.6255 (mtt-85) REVERT: J 291 LYS cc_start: 0.8331 (tttm) cc_final: 0.7890 (mptt) REVERT: J 292 ASP cc_start: 0.8076 (m-30) cc_final: 0.7683 (m-30) REVERT: J 294 TYR cc_start: 0.8009 (m-10) cc_final: 0.7496 (m-80) REVERT: J 298 VAL cc_start: 0.7933 (t) cc_final: 0.7638 (p) REVERT: J 299 MET cc_start: 0.7116 (mmm) cc_final: 0.6837 (mpp) REVERT: J 316 GLU cc_start: 0.7908 (tp30) cc_final: 0.7440 (tp30) REVERT: J 328 LYS cc_start: 0.7857 (mmtt) cc_final: 0.7585 (mmtt) REVERT: J 334 GLU cc_start: 0.7659 (pm20) cc_final: 0.7254 (pm20) REVERT: J 346 LEU cc_start: 0.8670 (tp) cc_final: 0.8209 (tp) REVERT: J 355 MET cc_start: 0.7382 (mpm) cc_final: 0.6976 (mpm) REVERT: L 9 VAL cc_start: 0.8575 (m) cc_final: 0.8341 (p) REVERT: L 16 LEU cc_start: 0.8062 (mp) cc_final: 0.7815 (mp) REVERT: L 31 PHE cc_start: 0.8453 (p90) cc_final: 0.8129 (p90) REVERT: L 34 ILE cc_start: 0.7875 (mt) cc_final: 0.7229 (tp) REVERT: L 53 TYR cc_start: 0.7852 (m-80) cc_final: 0.7292 (m-80) REVERT: L 57 GLU cc_start: 0.7934 (pt0) cc_final: 0.7545 (pm20) REVERT: L 61 LYS cc_start: 0.8397 (mtpp) cc_final: 0.7983 (mtpp) REVERT: L 64 ILE cc_start: 0.8295 (pt) cc_final: 0.8078 (pt) REVERT: L 72 GLU cc_start: 0.7158 (pt0) cc_final: 0.6898 (pt0) REVERT: L 82 MET cc_start: 0.7954 (tpt) cc_final: 0.7522 (tpt) REVERT: L 83 GLU cc_start: 0.8066 (mt-10) cc_final: 0.7734 (mt-10) REVERT: L 86 TRP cc_start: 0.8179 (m-10) cc_final: 0.7961 (m-10) REVERT: L 88 HIS cc_start: 0.8368 (t-90) cc_final: 0.8079 (t70) REVERT: L 90 PHE cc_start: 0.8413 (m-10) cc_final: 0.8212 (m-10) REVERT: L 92 ASN cc_start: 0.7658 (m110) cc_final: 0.7004 (m110) REVERT: L 104 LEU cc_start: 0.8589 (tt) cc_final: 0.8367 (tt) REVERT: L 110 LEU cc_start: 0.8687 (mp) cc_final: 0.8344 (mt) REVERT: L 115 ASN cc_start: 0.8469 (t0) cc_final: 0.8129 (t0) REVERT: L 118 LYS cc_start: 0.7899 (tptm) cc_final: 0.7517 (tptm) REVERT: L 134 VAL cc_start: 0.8575 (t) cc_final: 0.8024 (m) REVERT: L 143 TYR cc_start: 0.8472 (m-80) cc_final: 0.7966 (m-80) REVERT: L 151 ILE cc_start: 0.8018 (pt) cc_final: 0.7677 (tt) REVERT: L 162 ASN cc_start: 0.7415 (m-40) cc_final: 0.7186 (m-40) REVERT: L 167 GLU cc_start: 0.7407 (pt0) cc_final: 0.6758 (pt0) REVERT: L 176 MET cc_start: 0.6783 (mtp) cc_final: 0.6224 (mtp) REVERT: L 177 ARG cc_start: 0.8144 (ttt-90) cc_final: 0.7876 (ttp-170) REVERT: L 191 LYS cc_start: 0.8366 (mtpt) cc_final: 0.8014 (mtpp) REVERT: L 192 ILE cc_start: 0.8320 (pt) cc_final: 0.7933 (tp) REVERT: L 196 ARG cc_start: 0.7102 (mtt-85) cc_final: 0.6608 (mtp85) REVERT: L 215 LYS cc_start: 0.8308 (mmtt) cc_final: 0.8094 (mmtt) REVERT: L 218 TYR cc_start: 0.8520 (p90) cc_final: 0.8192 (p90) REVERT: L 222 ASP cc_start: 0.7880 (t0) cc_final: 0.7631 (t0) REVERT: L 223 PHE cc_start: 0.8391 (t80) cc_final: 0.7981 (t80) REVERT: L 224 GLU cc_start: 0.8312 (mm-30) cc_final: 0.7899 (mm-30) REVERT: L 250 ILE cc_start: 0.8658 (tt) cc_final: 0.8380 (tp) REVERT: L 253 GLU cc_start: 0.7274 (mp0) cc_final: 0.6986 (mp0) REVERT: L 259 GLU cc_start: 0.7367 (mm-30) cc_final: 0.6897 (mm-30) REVERT: L 263 GLN cc_start: 0.8086 (mp10) cc_final: 0.7504 (mp10) REVERT: L 276 GLU cc_start: 0.7595 (tt0) cc_final: 0.6988 (tt0) REVERT: L 280 ASN cc_start: 0.8397 (m-40) cc_final: 0.7453 (m110) REVERT: L 284 LYS cc_start: 0.8211 (mttm) cc_final: 0.7857 (mttm) REVERT: L 289 ILE cc_start: 0.8473 (mp) cc_final: 0.7423 (mp) REVERT: L 291 LYS cc_start: 0.8486 (tttm) cc_final: 0.8197 (tptm) REVERT: L 313 MET cc_start: 0.7609 (mtp) cc_final: 0.7403 (mtp) REVERT: L 314 GLN cc_start: 0.8334 (tt0) cc_final: 0.7785 (tt0) REVERT: L 316 GLU cc_start: 0.7788 (tp30) cc_final: 0.7558 (tp30) REVERT: L 328 LYS cc_start: 0.7373 (mmtt) cc_final: 0.7127 (mtpp) REVERT: L 329 ILE cc_start: 0.8164 (mm) cc_final: 0.7854 (mm) REVERT: L 335 ARG cc_start: 0.7789 (mtm-85) cc_final: 0.7567 (mtm-85) REVERT: L 340 TRP cc_start: 0.8140 (t60) cc_final: 0.7353 (t60) REVERT: L 346 LEU cc_start: 0.8600 (tp) cc_final: 0.8355 (tp) REVERT: L 373 LYS cc_start: 0.7748 (mmtm) cc_final: 0.7429 (mmtm) REVERT: M 18 LYS cc_start: 0.8372 (mtmm) cc_final: 0.7751 (mtmm) REVERT: M 31 PHE cc_start: 0.8120 (p90) cc_final: 0.7886 (p90) REVERT: M 39 ARG cc_start: 0.7307 (ptm-80) cc_final: 0.6823 (ptm160) REVERT: M 41 GLN cc_start: 0.6888 (mm-40) cc_final: 0.6600 (mm-40) REVERT: M 44 MET cc_start: 0.7590 (mmt) cc_final: 0.7355 (mmm) REVERT: M 51 ASP cc_start: 0.7921 (p0) cc_final: 0.7588 (p0) REVERT: M 66 THR cc_start: 0.7947 (t) cc_final: 0.7713 (t) REVERT: M 68 LYS cc_start: 0.8259 (ptpp) cc_final: 0.7942 (ptpp) REVERT: M 72 GLU cc_start: 0.7319 (pt0) cc_final: 0.7041 (pt0) REVERT: M 79 TRP cc_start: 0.8363 (m100) cc_final: 0.8083 (m100) REVERT: M 80 ASP cc_start: 0.7923 (m-30) cc_final: 0.7684 (p0) REVERT: M 81 ASP cc_start: 0.7686 (m-30) cc_final: 0.6784 (m-30) REVERT: M 82 MET cc_start: 0.7645 (tpt) cc_final: 0.7375 (tpp) REVERT: M 85 ILE cc_start: 0.8781 (tt) cc_final: 0.8440 (tp) REVERT: M 90 PHE cc_start: 0.8019 (m-10) cc_final: 0.7804 (m-10) REVERT: M 99 GLU cc_start: 0.7528 (mp0) cc_final: 0.7249 (mp0) REVERT: M 100 GLU cc_start: 0.6937 (tm-30) cc_final: 0.6437 (tm-30) REVERT: M 105 LEU cc_start: 0.8497 (mt) cc_final: 0.8020 (mm) REVERT: M 113 LYS cc_start: 0.8080 (mttm) cc_final: 0.7706 (mttp) REVERT: M 115 ASN cc_start: 0.7991 (t0) cc_final: 0.7727 (t0) REVERT: M 117 GLU cc_start: 0.7801 (mt-10) cc_final: 0.7556 (mt-10) REVERT: M 121 GLN cc_start: 0.8030 (tm-30) cc_final: 0.7625 (tm-30) REVERT: M 124 PHE cc_start: 0.8155 (m-10) cc_final: 0.7940 (m-80) REVERT: M 128 ASN cc_start: 0.7272 (m-40) cc_final: 0.6301 (t0) REVERT: M 157 ASP cc_start: 0.7860 (t70) cc_final: 0.7133 (t0) REVERT: M 167 GLU cc_start: 0.7047 (pt0) cc_final: 0.6651 (pt0) REVERT: M 178 LEU cc_start: 0.8385 (mt) cc_final: 0.8101 (tp) REVERT: M 185 LEU cc_start: 0.8544 (mt) cc_final: 0.8248 (mm) REVERT: M 187 ASP cc_start: 0.7910 (m-30) cc_final: 0.7635 (m-30) REVERT: M 196 ARG cc_start: 0.7343 (mtt-85) cc_final: 0.7021 (mtt90) REVERT: M 199 SER cc_start: 0.8244 (t) cc_final: 0.8036 (p) REVERT: M 211 ASP cc_start: 0.7776 (m-30) cc_final: 0.7458 (m-30) REVERT: M 213 LYS cc_start: 0.8776 (ttpt) cc_final: 0.8358 (ttpt) REVERT: M 214 GLU cc_start: 0.7706 (pt0) cc_final: 0.7391 (pt0) REVERT: M 218 TYR cc_start: 0.8090 (p90) cc_final: 0.7779 (p90) REVERT: M 224 GLU cc_start: 0.8025 (mm-30) cc_final: 0.7700 (mm-30) REVERT: M 227 MET cc_start: 0.8059 (tmm) cc_final: 0.7823 (tpp) REVERT: M 253 GLU cc_start: 0.7503 (mp0) cc_final: 0.7195 (mp0) REVERT: M 276 GLU cc_start: 0.7994 (tt0) cc_final: 0.7597 (tt0) REVERT: M 280 ASN cc_start: 0.7975 (m-40) cc_final: 0.7661 (m-40) REVERT: M 284 LYS cc_start: 0.8195 (mttm) cc_final: 0.7803 (ttmm) REVERT: M 288 ASP cc_start: 0.7160 (t0) cc_final: 0.6703 (t0) REVERT: M 292 ASP cc_start: 0.8508 (m-30) cc_final: 0.8299 (m-30) REVERT: M 293 LEU cc_start: 0.8328 (mt) cc_final: 0.8048 (mt) REVERT: M 304 THR cc_start: 0.8554 (p) cc_final: 0.8352 (p) REVERT: M 314 GLN cc_start: 0.7971 (tt0) cc_final: 0.7756 (tt0) REVERT: M 320 LEU cc_start: 0.8579 (mp) cc_final: 0.8346 (mt) REVERT: M 323 SER cc_start: 0.8485 (p) cc_final: 0.8254 (t) REVERT: M 328 LYS cc_start: 0.7722 (mmtt) cc_final: 0.7381 (mmtm) REVERT: M 336 LYS cc_start: 0.8349 (tttp) cc_final: 0.8145 (ttmm) REVERT: M 346 LEU cc_start: 0.8581 (tp) cc_final: 0.8356 (tt) REVERT: M 369 ILE cc_start: 0.8074 (tp) cc_final: 0.7628 (tt) REVERT: M 372 ARG cc_start: 0.8040 (ptp90) cc_final: 0.7766 (ptp90) REVERT: N 9 VAL cc_start: 0.8016 (m) cc_final: 0.7700 (p) REVERT: N 34 ILE cc_start: 0.8147 (mt) cc_final: 0.7809 (tp) REVERT: N 51 ASP cc_start: 0.8324 (p0) cc_final: 0.8021 (p0) REVERT: N 57 GLU cc_start: 0.8039 (pt0) cc_final: 0.7675 (tp30) REVERT: N 66 THR cc_start: 0.8056 (t) cc_final: 0.7688 (p) REVERT: N 67 LEU cc_start: 0.8047 (mt) cc_final: 0.7807 (mt) REVERT: N 68 LYS cc_start: 0.8142 (ptpp) cc_final: 0.7939 (ptpp) REVERT: N 78 ASN cc_start: 0.8341 (t0) cc_final: 0.8097 (t0) REVERT: N 79 TRP cc_start: 0.8568 (m100) cc_final: 0.7795 (m100) REVERT: N 81 ASP cc_start: 0.7674 (m-30) cc_final: 0.7351 (m-30) REVERT: N 82 MET cc_start: 0.7955 (tpt) cc_final: 0.7437 (tpt) REVERT: N 85 ILE cc_start: 0.9020 (tt) cc_final: 0.8684 (tp) REVERT: N 86 TRP cc_start: 0.7936 (m-10) cc_final: 0.7668 (m-10) REVERT: N 87 HIS cc_start: 0.7783 (t-90) cc_final: 0.7378 (t-90) REVERT: N 93 GLU cc_start: 0.7662 (pt0) cc_final: 0.7110 (pt0) REVERT: N 94 LEU cc_start: 0.8901 (mm) cc_final: 0.8660 (mt) REVERT: N 100 GLU cc_start: 0.7316 (tm-30) cc_final: 0.6954 (tm-30) REVERT: N 107 GLU cc_start: 0.6856 (pt0) cc_final: 0.6631 (pt0) REVERT: N 115 ASN cc_start: 0.8184 (t0) cc_final: 0.7793 (t0) REVERT: N 118 LYS cc_start: 0.8521 (tptm) cc_final: 0.7335 (tptm) REVERT: N 121 GLN cc_start: 0.7786 (tm-30) cc_final: 0.7301 (tm-30) REVERT: N 122 ILE cc_start: 0.8435 (tt) cc_final: 0.7221 (tt) REVERT: N 123 MET cc_start: 0.7907 (tpt) cc_final: 0.7188 (tpt) REVERT: N 126 THR cc_start: 0.8587 (m) cc_final: 0.8376 (p) REVERT: N 134 VAL cc_start: 0.8361 (t) cc_final: 0.8011 (t) REVERT: N 136 ILE cc_start: 0.8290 (mp) cc_final: 0.8080 (mm) REVERT: N 154 ASP cc_start: 0.8177 (t0) cc_final: 0.7796 (t0) REVERT: N 157 ASP cc_start: 0.7315 (t70) cc_final: 0.6984 (t0) REVERT: N 161 HIS cc_start: 0.8249 (p90) cc_final: 0.8002 (p-80) REVERT: N 163 VAL cc_start: 0.8217 (t) cc_final: 0.7976 (p) REVERT: N 167 GLU cc_start: 0.7647 (pt0) cc_final: 0.7428 (pt0) REVERT: N 171 LEU cc_start: 0.8615 (mm) cc_final: 0.8149 (mt) REVERT: N 175 ILE cc_start: 0.8950 (mt) cc_final: 0.8544 (mm) REVERT: N 185 LEU cc_start: 0.8327 (mt) cc_final: 0.8022 (mt) REVERT: N 186 THR cc_start: 0.7830 (m) cc_final: 0.7309 (m) REVERT: N 191 LYS cc_start: 0.8419 (mtpt) cc_final: 0.7470 (mtpt) REVERT: N 205 GLU cc_start: 0.7093 (mp0) cc_final: 0.6867 (mp0) REVERT: N 207 GLU cc_start: 0.7470 (tp30) cc_final: 0.6592 (tp30) REVERT: N 210 ARG cc_start: 0.7887 (ttp-110) cc_final: 0.7657 (ttp80) REVERT: N 213 LYS cc_start: 0.8424 (ttpt) cc_final: 0.8086 (ttpt) REVERT: N 222 ASP cc_start: 0.7603 (t0) cc_final: 0.6976 (p0) REVERT: N 250 ILE cc_start: 0.7912 (tt) cc_final: 0.7452 (pt) REVERT: N 255 PHE cc_start: 0.7833 (p90) cc_final: 0.7525 (p90) REVERT: N 256 ARG cc_start: 0.8537 (ttp-170) cc_final: 0.8324 (ttp-170) REVERT: N 261 LEU cc_start: 0.8552 (mm) cc_final: 0.8258 (mt) REVERT: N 266 PHE cc_start: 0.8285 (m-10) cc_final: 0.7920 (m-10) REVERT: N 276 GLU cc_start: 0.7836 (tt0) cc_final: 0.7420 (tt0) REVERT: N 285 CYS cc_start: 0.8047 (t) cc_final: 0.7714 (t) REVERT: N 292 ASP cc_start: 0.8434 (m-30) cc_final: 0.8093 (m-30) REVERT: N 312 ARG cc_start: 0.8178 (tpt-90) cc_final: 0.7975 (tpt-90) REVERT: N 335 ARG cc_start: 0.7489 (mtm-85) cc_final: 0.7001 (mtm-85) REVERT: N 338 SER cc_start: 0.8317 (p) cc_final: 0.7922 (m) REVERT: N 345 ILE cc_start: 0.8764 (mt) cc_final: 0.8486 (tt) REVERT: N 346 LEU cc_start: 0.8624 (tp) cc_final: 0.8022 (tt) REVERT: N 349 LEU cc_start: 0.8402 (mp) cc_final: 0.8030 (mp) REVERT: N 352 PHE cc_start: 0.7994 (t80) cc_final: 0.7750 (t80) REVERT: N 356 TRP cc_start: 0.8027 (m100) cc_final: 0.6955 (m100) REVERT: N 358 THR cc_start: 0.8052 (p) cc_final: 0.7350 (t) REVERT: N 361 GLU cc_start: 0.8058 (pt0) cc_final: 0.7648 (pt0) REVERT: N 362 TYR cc_start: 0.8240 (t80) cc_final: 0.7965 (t80) REVERT: N 369 ILE cc_start: 0.8481 (tp) cc_final: 0.8096 (tp) REVERT: R 17 VAL cc_start: 0.8415 (t) cc_final: 0.8057 (m) REVERT: R 35 VAL cc_start: 0.8154 (p) cc_final: 0.7907 (m) REVERT: R 50 LYS cc_start: 0.8347 (tptt) cc_final: 0.7850 (tptm) REVERT: R 62 ARG cc_start: 0.8162 (ptt180) cc_final: 0.7616 (ptp90) REVERT: R 69 TYR cc_start: 0.7767 (m-80) cc_final: 0.7463 (m-80) REVERT: R 78 ASN cc_start: 0.7800 (t0) cc_final: 0.7417 (t0) REVERT: R 84 LYS cc_start: 0.8449 (ttmm) cc_final: 0.8182 (ttmm) REVERT: R 87 HIS cc_start: 0.8169 (t-90) cc_final: 0.7828 (t-90) REVERT: R 105 LEU cc_start: 0.8487 (mt) cc_final: 0.8072 (mm) REVERT: R 117 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7410 (mt-10) REVERT: R 121 GLN cc_start: 0.8043 (tm-30) cc_final: 0.7485 (tm-30) REVERT: R 122 ILE cc_start: 0.8424 (tt) cc_final: 0.7943 (tt) REVERT: R 123 MET cc_start: 0.7875 (tpt) cc_final: 0.7306 (tpt) REVERT: R 142 LEU cc_start: 0.7986 (mp) cc_final: 0.7563 (mm) REVERT: R 153 LEU cc_start: 0.7711 (mm) cc_final: 0.7302 (mm) REVERT: R 155 SER cc_start: 0.6140 (t) cc_final: 0.5598 (p) REVERT: R 157 ASP cc_start: 0.7429 (t70) cc_final: 0.7208 (t0) REVERT: R 175 ILE cc_start: 0.8531 (mt) cc_final: 0.8045 (mm) REVERT: R 176 MET cc_start: 0.6854 (mtp) cc_final: 0.6373 (mtp) REVERT: R 190 MET cc_start: 0.8513 (mtp) cc_final: 0.8301 (mtp) REVERT: R 191 LYS cc_start: 0.8356 (mtpt) cc_final: 0.8087 (mtpt) REVERT: R 198 TYR cc_start: 0.7770 (m-80) cc_final: 0.7414 (m-80) REVERT: R 200 PHE cc_start: 0.7330 (m-10) cc_final: 0.7041 (m-80) REVERT: R 205 GLU cc_start: 0.7428 (mp0) cc_final: 0.6937 (mp0) REVERT: R 211 ASP cc_start: 0.8217 (m-30) cc_final: 0.7538 (m-30) REVERT: R 215 LYS cc_start: 0.8799 (mmtt) cc_final: 0.8516 (mmtt) REVERT: R 218 TYR cc_start: 0.7752 (p90) cc_final: 0.7545 (p90) REVERT: R 223 PHE cc_start: 0.8329 (t80) cc_final: 0.7635 (t80) REVERT: R 226 GLU cc_start: 0.6691 (tm-30) cc_final: 0.6296 (tm-30) REVERT: R 240 TYR cc_start: 0.7932 (t80) cc_final: 0.7685 (t80) REVERT: R 242 LEU cc_start: 0.8850 (mt) cc_final: 0.8507 (mm) REVERT: R 253 GLU cc_start: 0.7256 (mp0) cc_final: 0.6815 (mp0) REVERT: R 255 PHE cc_start: 0.7143 (p90) cc_final: 0.6579 (p90) REVERT: R 261 LEU cc_start: 0.7933 (mm) cc_final: 0.7624 (mm) REVERT: R 265 SER cc_start: 0.8446 (p) cc_final: 0.8132 (p) REVERT: R 270 GLU cc_start: 0.6703 (tt0) cc_final: 0.6313 (tt0) REVERT: R 274 ILE cc_start: 0.8374 (pt) cc_final: 0.8114 (pt) REVERT: R 291 LYS cc_start: 0.8846 (tttm) cc_final: 0.8591 (tttm) REVERT: R 296 ASN cc_start: 0.7998 (m-40) cc_final: 0.7716 (m-40) REVERT: R 297 ASN cc_start: 0.7091 (m-40) cc_final: 0.6557 (m-40) REVERT: R 305 MET cc_start: 0.7850 (mmm) cc_final: 0.7406 (mmt) REVERT: R 320 LEU cc_start: 0.8440 (mp) cc_final: 0.8232 (mt) REVERT: R 325 MET cc_start: 0.6276 (ppp) cc_final: 0.6022 (tmm) REVERT: R 328 LYS cc_start: 0.8307 (mmtt) cc_final: 0.7801 (mmtt) REVERT: R 330 ILE cc_start: 0.8145 (mm) cc_final: 0.7876 (tp) REVERT: R 337 TYR cc_start: 0.7801 (m-10) cc_final: 0.7378 (m-10) REVERT: R 353 GLN cc_start: 0.7415 (mp10) cc_final: 0.7204 (mp10) REVERT: R 361 GLU cc_start: 0.7759 (pt0) cc_final: 0.7467 (pt0) REVERT: R 362 TYR cc_start: 0.8422 (t80) cc_final: 0.8147 (t80) REVERT: S 18 LYS cc_start: 0.7970 (mtmm) cc_final: 0.7683 (mtmm) REVERT: S 27 PRO cc_start: 0.8490 (Cg_endo) cc_final: 0.8260 (Cg_exo) REVERT: S 44 MET cc_start: 0.6887 (mmt) cc_final: 0.6067 (mmt) REVERT: S 53 TYR cc_start: 0.6745 (m-80) cc_final: 0.6527 (m-80) REVERT: S 61 LYS cc_start: 0.8461 (mtpp) cc_final: 0.7910 (mtpp) REVERT: S 62 ARG cc_start: 0.7693 (ptt180) cc_final: 0.7459 (ttp80) REVERT: S 72 GLU cc_start: 0.7460 (pt0) cc_final: 0.7099 (pt0) REVERT: S 75 ILE cc_start: 0.8220 (mt) cc_final: 0.7994 (mp) REVERT: S 83 GLU cc_start: 0.7817 (mt-10) cc_final: 0.7560 (mt-10) REVERT: S 111 ASN cc_start: 0.8026 (p0) cc_final: 0.7740 (p0) REVERT: S 113 LYS cc_start: 0.8162 (mttm) cc_final: 0.7665 (mttm) REVERT: S 116 ARG cc_start: 0.7212 (ttm110) cc_final: 0.6825 (ttm110) REVERT: S 118 LYS cc_start: 0.8323 (tptm) cc_final: 0.8053 (tptm) REVERT: S 121 GLN cc_start: 0.7895 (tm-30) cc_final: 0.7502 (tm-30) REVERT: S 122 ILE cc_start: 0.8341 (tt) cc_final: 0.7962 (tp) REVERT: S 123 MET cc_start: 0.7728 (tpt) cc_final: 0.7383 (tpp) REVERT: S 169 TYR cc_start: 0.7776 (m-80) cc_final: 0.7211 (m-80) REVERT: S 177 ARG cc_start: 0.8072 (ttt-90) cc_final: 0.7835 (ttt180) REVERT: S 184 ASP cc_start: 0.7814 (m-30) cc_final: 0.7491 (m-30) REVERT: S 195 GLU cc_start: 0.7458 (mm-30) cc_final: 0.6791 (mm-30) REVERT: S 196 ARG cc_start: 0.7325 (mtt-85) cc_final: 0.7088 (mtt-85) REVERT: S 207 GLU cc_start: 0.7241 (tp30) cc_final: 0.6932 (tp30) REVERT: S 210 ARG cc_start: 0.7869 (ttp-110) cc_final: 0.7467 (ttp80) REVERT: S 214 GLU cc_start: 0.7784 (pt0) cc_final: 0.7453 (pt0) REVERT: S 215 LYS cc_start: 0.8499 (mmtt) cc_final: 0.8276 (mmmm) REVERT: S 246 GLN cc_start: 0.7897 (pt0) cc_final: 0.7570 (pt0) REVERT: S 253 GLU cc_start: 0.7266 (mp0) cc_final: 0.6793 (mp0) REVERT: S 267 ILE cc_start: 0.8631 (pt) cc_final: 0.8127 (mm) REVERT: S 276 GLU cc_start: 0.7867 (tt0) cc_final: 0.7596 (tt0) REVERT: S 284 LYS cc_start: 0.8279 (mttm) cc_final: 0.7967 (ttmm) REVERT: S 288 ASP cc_start: 0.7347 (t0) cc_final: 0.7045 (t0) REVERT: S 297 ASN cc_start: 0.7323 (m-40) cc_final: 0.6879 (m-40) REVERT: S 317 ILE cc_start: 0.8773 (mt) cc_final: 0.8531 (tp) REVERT: S 326 LYS cc_start: 0.8159 (ptpp) cc_final: 0.7892 (ptpp) REVERT: S 346 LEU cc_start: 0.8541 (tp) cc_final: 0.7993 (tt) REVERT: S 349 LEU cc_start: 0.8433 (mp) cc_final: 0.8161 (mt) REVERT: S 352 PHE cc_start: 0.8101 (t80) cc_final: 0.7884 (t80) REVERT: S 356 TRP cc_start: 0.7551 (m100) cc_final: 0.7295 (m100) REVERT: S 360 GLN cc_start: 0.7223 (pp30) cc_final: 0.6897 (pp30) REVERT: U 16 LEU cc_start: 0.7982 (mp) cc_final: 0.7683 (mm) REVERT: U 25 ASP cc_start: 0.6794 (t0) cc_final: 0.6519 (t0) REVERT: U 30 VAL cc_start: 0.8198 (t) cc_final: 0.7814 (p) REVERT: U 31 PHE cc_start: 0.8002 (p90) cc_final: 0.7472 (p90) REVERT: U 78 ASN cc_start: 0.6418 (t0) cc_final: 0.6120 (t0) REVERT: U 82 MET cc_start: 0.7605 (tpt) cc_final: 0.7346 (tpt) REVERT: U 93 GLU cc_start: 0.7314 (pt0) cc_final: 0.6302 (pt0) REVERT: U 111 ASN cc_start: 0.6734 (p0) cc_final: 0.6076 (p0) REVERT: U 117 GLU cc_start: 0.7574 (mt-10) cc_final: 0.7243 (mt-10) REVERT: U 118 LYS cc_start: 0.8209 (tptm) cc_final: 0.7331 (tptm) REVERT: U 121 GLN cc_start: 0.8288 (tm-30) cc_final: 0.7520 (tm-30) REVERT: U 122 ILE cc_start: 0.8409 (tt) cc_final: 0.7610 (tt) REVERT: U 123 MET cc_start: 0.8093 (tpt) cc_final: 0.7654 (tpp) REVERT: U 124 PHE cc_start: 0.7515 (m-10) cc_final: 0.7155 (m-80) REVERT: U 136 ILE cc_start: 0.8592 (mp) cc_final: 0.8341 (mm) REVERT: U 137 GLN cc_start: 0.8046 (mm110) cc_final: 0.7599 (mm-40) REVERT: U 139 VAL cc_start: 0.8503 (m) cc_final: 0.8263 (t) REVERT: U 140 LEU cc_start: 0.8448 (mt) cc_final: 0.8132 (mm) REVERT: U 154 ASP cc_start: 0.7250 (t0) cc_final: 0.6918 (t0) REVERT: U 159 VAL cc_start: 0.7970 (p) cc_final: 0.7560 (t) REVERT: U 173 HIS cc_start: 0.8336 (p90) cc_final: 0.8127 (p-80) REVERT: U 187 ASP cc_start: 0.7517 (m-30) cc_final: 0.6920 (m-30) REVERT: U 209 VAL cc_start: 0.8627 (t) cc_final: 0.8321 (p) REVERT: U 238 LYS cc_start: 0.8192 (mmtt) cc_final: 0.7848 (mmmm) REVERT: U 250 ILE cc_start: 0.8300 (tt) cc_final: 0.7978 (pt) REVERT: U 275 HIS cc_start: 0.8159 (p90) cc_final: 0.7868 (p90) REVERT: U 290 ARG cc_start: 0.8239 (mtt90) cc_final: 0.7467 (mtt90) REVERT: U 294 TYR cc_start: 0.8359 (m-10) cc_final: 0.8124 (m-80) REVERT: U 309 ILE cc_start: 0.8300 (tp) cc_final: 0.7781 (tt) REVERT: U 315 LYS cc_start: 0.8266 (tmmt) cc_final: 0.7879 (tmmt) REVERT: U 316 GLU cc_start: 0.7396 (tp30) cc_final: 0.7119 (tp30) REVERT: U 318 THR cc_start: 0.8618 (m) cc_final: 0.8331 (p) REVERT: U 326 LYS cc_start: 0.7778 (ptpp) cc_final: 0.7484 (ptpp) REVERT: U 334 GLU cc_start: 0.8169 (pm20) cc_final: 0.7943 (pm20) REVERT: U 337 TYR cc_start: 0.7210 (m-10) cc_final: 0.6616 (m-10) REVERT: U 346 LEU cc_start: 0.8759 (tp) cc_final: 0.8454 (tp) REVERT: U 352 PHE cc_start: 0.8144 (t80) cc_final: 0.7833 (t80) REVERT: U 359 LYS cc_start: 0.8241 (ttmm) cc_final: 0.7771 (ttmm) REVERT: U 361 GLU cc_start: 0.7307 (pt0) cc_final: 0.6778 (pp20) REVERT: W 37 ARG cc_start: 0.8053 (mmt-90) cc_final: 0.7682 (mmt-90) REVERT: W 39 ARG cc_start: 0.7669 (ptm-80) cc_final: 0.7468 (ttp-110) REVERT: W 53 TYR cc_start: 0.8016 (m-80) cc_final: 0.6252 (m-80) REVERT: W 57 GLU cc_start: 0.7160 (pt0) cc_final: 0.6492 (pt0) REVERT: W 61 LYS cc_start: 0.8662 (mtpp) cc_final: 0.8241 (mtpp) REVERT: W 78 ASN cc_start: 0.7378 (t0) cc_final: 0.7152 (t0) REVERT: W 79 TRP cc_start: 0.8301 (m100) cc_final: 0.8035 (m100) REVERT: W 83 GLU cc_start: 0.7793 (mt-10) cc_final: 0.7538 (mt-10) REVERT: W 88 HIS cc_start: 0.8220 (t-90) cc_final: 0.7565 (t-170) REVERT: W 95 ARG cc_start: 0.7803 (mtt90) cc_final: 0.7587 (ttm110) REVERT: W 96 VAL cc_start: 0.8360 (m) cc_final: 0.8096 (p) REVERT: W 117 GLU cc_start: 0.7829 (mt-10) cc_final: 0.7589 (mt-10) REVERT: W 118 LYS cc_start: 0.8447 (tptm) cc_final: 0.7590 (tptm) REVERT: W 123 MET cc_start: 0.8460 (tpt) cc_final: 0.8093 (tpp) REVERT: W 129 VAL cc_start: 0.8752 (m) cc_final: 0.8536 (p) REVERT: W 134 VAL cc_start: 0.8129 (t) cc_final: 0.7869 (m) REVERT: W 161 HIS cc_start: 0.7931 (p90) cc_final: 0.7605 (p-80) REVERT: W 167 GLU cc_start: 0.7860 (pt0) cc_final: 0.7577 (pt0) REVERT: W 176 MET cc_start: 0.6849 (mtp) cc_final: 0.6301 (mtp) REVERT: W 191 LYS cc_start: 0.8522 (mtpt) cc_final: 0.7918 (mtpt) REVERT: W 195 GLU cc_start: 0.7817 (mm-30) cc_final: 0.7563 (mm-30) REVERT: W 201 VAL cc_start: 0.8372 (t) cc_final: 0.8007 (p) REVERT: W 214 GLU cc_start: 0.7523 (pt0) cc_final: 0.7122 (pp20) REVERT: W 216 LEU cc_start: 0.8603 (mm) cc_final: 0.8366 (mp) REVERT: W 221 LEU cc_start: 0.8446 (tp) cc_final: 0.7336 (tp) REVERT: W 223 PHE cc_start: 0.8751 (t80) cc_final: 0.8451 (t80) REVERT: W 248 ILE cc_start: 0.8540 (pt) cc_final: 0.8335 (pt) REVERT: W 256 ARG cc_start: 0.8309 (ttp-170) cc_final: 0.8106 (ptm160) REVERT: W 276 GLU cc_start: 0.7876 (tt0) cc_final: 0.6669 (tm-30) REVERT: W 280 ASN cc_start: 0.8578 (m-40) cc_final: 0.6802 (m110) REVERT: W 281 SER cc_start: 0.8588 (t) cc_final: 0.7942 (m) REVERT: W 284 LYS cc_start: 0.8121 (mttm) cc_final: 0.7836 (mttm) REVERT: W 290 ARG cc_start: 0.8302 (mtt90) cc_final: 0.7185 (ppt170) REVERT: W 292 ASP cc_start: 0.8161 (m-30) cc_final: 0.7932 (m-30) REVERT: W 293 LEU cc_start: 0.7920 (mt) cc_final: 0.7609 (mt) REVERT: W 299 MET cc_start: 0.7232 (mmm) cc_final: 0.6970 (mmm) REVERT: W 312 ARG cc_start: 0.7757 (tpt-90) cc_final: 0.7431 (tpt170) REVERT: W 335 ARG cc_start: 0.6734 (mtm-85) cc_final: 0.6092 (mtm-85) REVERT: W 336 LYS cc_start: 0.8260 (tttp) cc_final: 0.7963 (tttp) REVERT: W 340 TRP cc_start: 0.7912 (t60) cc_final: 0.7369 (t60) REVERT: W 344 SER cc_start: 0.8504 (t) cc_final: 0.7367 (p) REVERT: W 345 ILE cc_start: 0.8916 (mt) cc_final: 0.8600 (mt) REVERT: W 355 MET cc_start: 0.7829 (mpm) cc_final: 0.7256 (mpm) REVERT: W 361 GLU cc_start: 0.7576 (pt0) cc_final: 0.7367 (pt0) outliers start: 0 outliers final: 0 residues processed: 1554 average time/residue: 0.1929 time to fit residues: 452.9219 Evaluate side-chains 1421 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1421 time to evaluate : 0.965 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 197 optimal weight: 0.6980 chunk 215 optimal weight: 0.0670 chunk 20 optimal weight: 0.2980 chunk 132 optimal weight: 2.9990 chunk 261 optimal weight: 1.9990 chunk 248 optimal weight: 0.8980 chunk 207 optimal weight: 0.1980 chunk 155 optimal weight: 1.9990 chunk 244 optimal weight: 3.9990 chunk 183 optimal weight: 1.9990 chunk 298 optimal weight: 0.8980 overall best weight: 0.4318 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 522 GLN C 578 ASN I 522 GLN I 534 ASN I 578 ASN J 161 HIS ** L 161 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 12 ASN M 173 HIS ** N 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 40 HIS N 59 GLN N 161 HIS N 296 ASN ** R 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 88 HIS R 275 HIS S 161 HIS S 173 HIS U 41 GLN U 115 ASN ** U 161 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 280 ASN W 41 GLN W 128 ASN W 161 HIS W 252 ASN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3729 r_free = 0.3729 target = 0.123599 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3473 r_free = 0.3473 target = 0.105857 restraints weight = 56444.630| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3525 r_free = 0.3525 target = 0.109400 restraints weight = 26420.912| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3557 r_free = 0.3557 target = 0.111600 restraints weight = 14986.354| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 47)----------------| | r_work = 0.3578 r_free = 0.3578 target = 0.113044 restraints weight = 9841.500| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 44)----------------| | r_work = 0.3592 r_free = 0.3592 target = 0.113997 restraints weight = 7262.787| |-----------------------------------------------------------------------------| r_work (final): 0.3582 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7257 moved from start: 0.2780 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 28924 Z= 0.134 Angle : 0.716 9.728 39240 Z= 0.355 Chirality : 0.046 0.232 4380 Planarity : 0.005 0.045 5032 Dihedral : 7.567 107.084 4016 Min Nonbonded Distance : 1.886 Molprobity Statistics. All-atom Clashscore : 10.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.78 % Favored : 96.22 % Rotamer: Outliers : 2.35 % Allowed : 12.96 % Favored : 84.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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 aren not related in a simple way. whole: -2.57 (0.12), residues: 3568 helix: -2.07 (0.11), residues: 1460 sheet: -1.49 (0.24), residues: 440 loop : -1.25 (0.14), residues: 1668 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG J 116 TYR 0.025 0.002 TYR W 166 PHE 0.023 0.001 PHE N 223 TRP 0.047 0.002 TRP R 340 HIS 0.008 0.001 HIS N 87 Details of bonding type rmsd covalent geometry : bond 0.00295 (28924) covalent geometry : angle 0.71638 (39240) hydrogen bonds : bond 0.03984 ( 1120) hydrogen bonds : angle 5.88903 ( 2940) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1525 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 1454 time to evaluate : 0.676 Fit side-chains TARDY: cannot create tardy model for: "LYS B 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LYS A 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LYS C 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 535 MET cc_start: 0.7618 (ptp) cc_final: 0.6981 (ptp) REVERT: B 615 GLN cc_start: 0.6936 (mp10) cc_final: 0.6001 (mp10) REVERT: B 619 LEU cc_start: 0.7986 (mt) cc_final: 0.7646 (mt) REVERT: B 625 GLN cc_start: 0.7590 (tm-30) cc_final: 0.6835 (tm-30) REVERT: A 526 LEU cc_start: 0.8610 (mm) cc_final: 0.8370 (mm) REVERT: A 603 MET cc_start: 0.7505 (tpt) cc_final: 0.7279 (tpt) REVERT: A 607 LYS cc_start: 0.8204 (ttpp) cc_final: 0.7776 (ttpp) REVERT: A 674 VAL cc_start: 0.7077 (m) cc_final: 0.6786 (t) REVERT: C 615 GLN cc_start: 0.7114 (mp10) cc_final: 0.6529 (mp10) REVERT: C 647 LEU cc_start: 0.8396 (mm) cc_final: 0.8056 (mm) REVERT: I 615 GLN cc_start: 0.7414 (mp10) cc_final: 0.6972 (mp10) REVERT: I 647 LEU cc_start: 0.8262 (mm) cc_final: 0.7955 (mm) REVERT: I 657 ARG cc_start: 0.7593 (mmm-85) cc_final: 0.7204 (mmm-85) REVERT: J 31 PHE cc_start: 0.7977 (p90) cc_final: 0.7678 (p90) REVERT: J 61 LYS cc_start: 0.8697 (mtpp) cc_final: 0.8441 (mtpp) REVERT: J 78 ASN cc_start: 0.7592 (t0) cc_final: 0.7298 (t0) REVERT: J 82 MET cc_start: 0.8135 (tpt) cc_final: 0.7884 (mmm) REVERT: J 117 GLU cc_start: 0.7879 (mt-10) cc_final: 0.7665 (mt-10) REVERT: J 118 LYS cc_start: 0.7895 (tptm) cc_final: 0.7522 (tptm) REVERT: J 121 GLN cc_start: 0.8322 (tm-30) cc_final: 0.8078 (tm-30) REVERT: J 122 ILE cc_start: 0.8626 (tt) cc_final: 0.8242 (tp) REVERT: J 123 MET cc_start: 0.8114 (tpt) cc_final: 0.7795 (tpp) REVERT: J 134 VAL cc_start: 0.8595 (t) cc_final: 0.8375 (t) REVERT: J 136 ILE cc_start: 0.8663 (mp) cc_final: 0.8351 (mm) REVERT: J 137 GLN cc_start: 0.7919 (mm-40) cc_final: 0.7676 (mm-40) REVERT: J 143 TYR cc_start: 0.8152 (m-80) cc_final: 0.7638 (m-80) REVERT: J 165 ILE cc_start: 0.8447 (tt) cc_final: 0.7936 (pt) REVERT: J 183 ARG cc_start: 0.7572 (ttm110) cc_final: 0.7004 (tpp80) REVERT: J 187 ASP cc_start: 0.7031 (m-30) cc_final: 0.6582 (m-30) REVERT: J 191 LYS cc_start: 0.8488 (mtpt) cc_final: 0.8043 (ttpt) REVERT: J 192 ILE cc_start: 0.8878 (pt) cc_final: 0.8642 (pt) REVERT: J 199 SER cc_start: 0.8242 (t) cc_final: 0.7931 (p) REVERT: J 207 GLU cc_start: 0.6994 (tp30) cc_final: 0.6527 (tp30) REVERT: J 213 LYS cc_start: 0.8266 (ttpt) cc_final: 0.7927 (ttpt) REVERT: J 222 ASP cc_start: 0.8120 (t0) cc_final: 0.7701 (t0) REVERT: J 224 GLU cc_start: 0.8100 (mm-30) cc_final: 0.7864 (mm-30) REVERT: J 225 ASN cc_start: 0.7588 (m-40) cc_final: 0.6589 (m-40) REVERT: J 226 GLU cc_start: 0.6578 (tm-30) cc_final: 0.5721 (tm-30) REVERT: J 279 TYR cc_start: 0.8157 (t80) cc_final: 0.7247 (t80) REVERT: J 283 MET cc_start: 0.7704 (mmp) cc_final: 0.7287 (mmm) REVERT: J 286 ASP cc_start: 0.7359 (t0) cc_final: 0.7112 (t0) REVERT: J 290 ARG cc_start: 0.7725 (mtt90) cc_final: 0.7351 (mtt-85) REVERT: J 291 LYS cc_start: 0.8310 (tttm) cc_final: 0.8051 (mptt) REVERT: J 292 ASP cc_start: 0.7930 (m-30) cc_final: 0.7672 (m-30) REVERT: J 299 MET cc_start: 0.7070 (mmm) cc_final: 0.6707 (mpp) REVERT: J 303 THR cc_start: 0.7669 (m) cc_final: 0.7363 (p) REVERT: J 315 LYS cc_start: 0.8919 (tttp) cc_final: 0.8658 (ptmm) REVERT: J 316 GLU cc_start: 0.7709 (tp30) cc_final: 0.7242 (tp30) REVERT: J 323 SER cc_start: 0.7575 (p) cc_final: 0.7280 (m) REVERT: J 328 LYS cc_start: 0.7849 (mmtt) cc_final: 0.7491 (mmtt) REVERT: J 334 GLU cc_start: 0.7439 (pm20) cc_final: 0.6992 (pm20) REVERT: J 346 LEU cc_start: 0.8577 (tp) cc_final: 0.8340 (tp) REVERT: J 352 PHE cc_start: 0.8606 (t80) cc_final: 0.8403 (t80) REVERT: L 9 VAL cc_start: 0.8464 (m) cc_final: 0.8208 (p) REVERT: L 31 PHE cc_start: 0.8261 (p90) cc_final: 0.7961 (p90) REVERT: L 34 ILE cc_start: 0.8035 (mt) cc_final: 0.7436 (tp) REVERT: L 39 ARG cc_start: 0.7693 (OUTLIER) cc_final: 0.7160 (ptp90) REVERT: L 53 TYR cc_start: 0.7658 (m-80) cc_final: 0.7124 (m-80) REVERT: L 61 LYS cc_start: 0.8099 (mtpp) cc_final: 0.7686 (mtpp) REVERT: L 71 ILE cc_start: 0.7985 (mt) cc_final: 0.7765 (tt) REVERT: L 72 GLU cc_start: 0.7195 (pt0) cc_final: 0.6869 (pt0) REVERT: L 79 TRP cc_start: 0.8621 (m100) cc_final: 0.8269 (m100) REVERT: L 82 MET cc_start: 0.7930 (tpt) cc_final: 0.7486 (tpt) REVERT: L 83 GLU cc_start: 0.7922 (mt-10) cc_final: 0.7531 (mt-10) REVERT: L 84 LYS cc_start: 0.8310 (ttmm) cc_final: 0.8015 (ttmm) REVERT: L 88 HIS cc_start: 0.8343 (t-90) cc_final: 0.8091 (t70) REVERT: L 89 THR cc_start: 0.8474 (p) cc_final: 0.8267 (p) REVERT: L 92 ASN cc_start: 0.7247 (m110) cc_final: 0.6540 (m110) REVERT: L 94 LEU cc_start: 0.8672 (OUTLIER) cc_final: 0.8345 (mt) REVERT: L 100 GLU cc_start: 0.7578 (mp0) cc_final: 0.6747 (mp0) REVERT: L 106 THR cc_start: 0.7572 (m) cc_final: 0.7361 (p) REVERT: L 117 GLU cc_start: 0.7187 (mt-10) cc_final: 0.6977 (mt-10) REVERT: L 119 MET cc_start: 0.7807 (ttm) cc_final: 0.7448 (ttp) REVERT: L 134 VAL cc_start: 0.8315 (t) cc_final: 0.8034 (m) REVERT: L 143 TYR cc_start: 0.8285 (m-80) cc_final: 0.7644 (m-80) REVERT: L 162 ASN cc_start: 0.7326 (m-40) cc_final: 0.7061 (m-40) REVERT: L 167 GLU cc_start: 0.7232 (pt0) cc_final: 0.6060 (pt0) REVERT: L 176 MET cc_start: 0.6558 (mtp) cc_final: 0.6060 (mtp) REVERT: L 191 LYS cc_start: 0.8312 (mtpt) cc_final: 0.8044 (mtpp) REVERT: L 192 ILE cc_start: 0.8416 (pt) cc_final: 0.8002 (tp) REVERT: L 210 ARG cc_start: 0.7899 (ttp-110) cc_final: 0.7692 (ttp80) REVERT: L 224 GLU cc_start: 0.8094 (mm-30) cc_final: 0.7841 (tp30) REVERT: L 227 MET cc_start: 0.7947 (mmm) cc_final: 0.7592 (mmm) REVERT: L 236 LEU cc_start: 0.7263 (tp) cc_final: 0.6874 (tp) REVERT: L 238 LYS cc_start: 0.8451 (mttp) cc_final: 0.8151 (mttm) REVERT: L 259 GLU cc_start: 0.7255 (mm-30) cc_final: 0.6644 (mm-30) REVERT: L 263 GLN cc_start: 0.7903 (mp10) cc_final: 0.6862 (mp10) REVERT: L 276 GLU cc_start: 0.7557 (tt0) cc_final: 0.6926 (tt0) REVERT: L 280 ASN cc_start: 0.8169 (m-40) cc_final: 0.7429 (m110) REVERT: L 284 LYS cc_start: 0.8068 (mttm) cc_final: 0.7800 (mttm) REVERT: L 289 ILE cc_start: 0.8314 (mp) cc_final: 0.8113 (pt) REVERT: L 291 LYS cc_start: 0.8639 (tttm) cc_final: 0.8310 (tptm) REVERT: L 293 LEU cc_start: 0.8122 (OUTLIER) cc_final: 0.7874 (mt) REVERT: L 306 TYR cc_start: 0.8069 (m-10) cc_final: 0.7299 (m-80) REVERT: L 313 MET cc_start: 0.7519 (mtp) cc_final: 0.7311 (mtp) REVERT: L 314 GLN cc_start: 0.8238 (tt0) cc_final: 0.7876 (tt0) REVERT: L 316 GLU cc_start: 0.7577 (tp30) cc_final: 0.7283 (tp30) REVERT: L 328 LYS cc_start: 0.7580 (mmtt) cc_final: 0.7140 (mtpp) REVERT: L 334 GLU cc_start: 0.7673 (mp0) cc_final: 0.7397 (mp0) REVERT: L 337 TYR cc_start: 0.7891 (m-10) cc_final: 0.7587 (m-10) REVERT: L 371 HIS cc_start: 0.7806 (m-70) cc_final: 0.7557 (m-70) REVERT: L 373 LYS cc_start: 0.7568 (mmtm) cc_final: 0.7337 (mmtm) REVERT: M 18 LYS cc_start: 0.7931 (mtmm) cc_final: 0.7532 (mttp) REVERT: M 39 ARG cc_start: 0.7323 (ptm-80) cc_final: 0.6813 (ptm160) REVERT: M 41 GLN cc_start: 0.7002 (mm-40) cc_final: 0.6780 (mm-40) REVERT: M 61 LYS cc_start: 0.8593 (mtpp) cc_final: 0.8141 (mtmm) REVERT: M 66 THR cc_start: 0.7944 (OUTLIER) cc_final: 0.7730 (t) REVERT: M 68 LYS cc_start: 0.8178 (ptpp) cc_final: 0.7821 (ptpp) REVERT: M 72 GLU cc_start: 0.7389 (pt0) cc_final: 0.7157 (pt0) REVERT: M 79 TRP cc_start: 0.8008 (m100) cc_final: 0.7351 (m100) REVERT: M 82 MET cc_start: 0.7599 (tpt) cc_final: 0.7266 (tpp) REVERT: M 85 ILE cc_start: 0.8815 (tt) cc_final: 0.8427 (tt) REVERT: M 91 TYR cc_start: 0.7635 (m-80) cc_final: 0.7346 (m-80) REVERT: M 99 GLU cc_start: 0.7348 (mp0) cc_final: 0.6976 (mp0) REVERT: M 100 GLU cc_start: 0.6835 (tm-30) cc_final: 0.6327 (tm-30) REVERT: M 105 LEU cc_start: 0.8571 (mt) cc_final: 0.8193 (mm) REVERT: M 115 ASN cc_start: 0.7923 (t0) cc_final: 0.7628 (t0) REVERT: M 116 ARG cc_start: 0.7535 (ttm110) cc_final: 0.7312 (ttm110) REVERT: M 117 GLU cc_start: 0.7835 (mt-10) cc_final: 0.7592 (mt-10) REVERT: M 121 GLN cc_start: 0.7902 (tm-30) cc_final: 0.7698 (tm-30) REVERT: M 124 PHE cc_start: 0.7871 (m-10) cc_final: 0.7657 (m-80) REVERT: M 128 ASN cc_start: 0.7259 (m-40) cc_final: 0.6261 (t0) REVERT: M 134 VAL cc_start: 0.8291 (t) cc_final: 0.7961 (p) REVERT: M 152 VAL cc_start: 0.8798 (OUTLIER) cc_final: 0.8477 (m) REVERT: M 157 ASP cc_start: 0.7331 (t70) cc_final: 0.6739 (t0) REVERT: M 187 ASP cc_start: 0.7817 (m-30) cc_final: 0.7590 (m-30) REVERT: M 199 SER cc_start: 0.8311 (t) cc_final: 0.8107 (p) REVERT: M 211 ASP cc_start: 0.7788 (m-30) cc_final: 0.7457 (m-30) REVERT: M 214 GLU cc_start: 0.7604 (pt0) cc_final: 0.7281 (pt0) REVERT: M 238 LYS cc_start: 0.8492 (mttm) cc_final: 0.8180 (mttm) REVERT: M 242 LEU cc_start: 0.8282 (mt) cc_final: 0.7980 (mt) REVERT: M 276 GLU cc_start: 0.7837 (tt0) cc_final: 0.7372 (tt0) REVERT: M 280 ASN cc_start: 0.7687 (m-40) cc_final: 0.7458 (m-40) REVERT: M 284 LYS cc_start: 0.8159 (mttm) cc_final: 0.7753 (ttmm) REVERT: M 288 ASP cc_start: 0.6967 (t0) cc_final: 0.6723 (t0) REVERT: M 290 ARG cc_start: 0.8036 (mtt90) cc_final: 0.7791 (mtt90) REVERT: M 292 ASP cc_start: 0.8443 (m-30) cc_final: 0.8237 (m-30) REVERT: M 305 MET cc_start: 0.7745 (mmm) cc_final: 0.7435 (mmm) REVERT: M 315 LYS cc_start: 0.8556 (tmmt) cc_final: 0.8003 (ttmt) REVERT: M 323 SER cc_start: 0.8372 (p) cc_final: 0.8130 (t) REVERT: M 328 LYS cc_start: 0.7761 (mmtt) cc_final: 0.7346 (mmtp) REVERT: M 335 ARG cc_start: 0.7691 (mtm-85) cc_final: 0.7444 (mtm-85) REVERT: M 346 LEU cc_start: 0.8714 (tp) cc_final: 0.8429 (tt) REVERT: M 369 ILE cc_start: 0.7959 (tp) cc_final: 0.7718 (tt) REVERT: N 9 VAL cc_start: 0.7951 (m) cc_final: 0.7603 (p) REVERT: N 12 ASN cc_start: 0.7805 (m-40) cc_final: 0.7565 (m-40) REVERT: N 31 PHE cc_start: 0.7741 (p90) cc_final: 0.7524 (p90) REVERT: N 34 ILE cc_start: 0.8325 (mt) cc_final: 0.7948 (tp) REVERT: N 57 GLU cc_start: 0.8010 (pt0) cc_final: 0.7056 (pt0) REVERT: N 66 THR cc_start: 0.8035 (OUTLIER) cc_final: 0.7763 (p) REVERT: N 67 LEU cc_start: 0.8122 (mt) cc_final: 0.7725 (mm) REVERT: N 68 LYS cc_start: 0.8117 (ptpp) cc_final: 0.7890 (ptpp) REVERT: N 69 TYR cc_start: 0.8705 (m-80) cc_final: 0.8414 (m-80) REVERT: N 82 MET cc_start: 0.7925 (tpt) cc_final: 0.7473 (tpt) REVERT: N 85 ILE cc_start: 0.8997 (tt) cc_final: 0.8717 (tt) REVERT: N 86 TRP cc_start: 0.7879 (m-10) cc_final: 0.7379 (m-10) REVERT: N 95 ARG cc_start: 0.7493 (mtt90) cc_final: 0.7256 (ptp90) REVERT: N 100 GLU cc_start: 0.7301 (tm-30) cc_final: 0.6895 (tm-30) REVERT: N 107 GLU cc_start: 0.7057 (pt0) cc_final: 0.6808 (pt0) REVERT: N 115 ASN cc_start: 0.8139 (t0) cc_final: 0.7767 (t0) REVERT: N 116 ARG cc_start: 0.7784 (ttm170) cc_final: 0.7266 (mtm-85) REVERT: N 117 GLU cc_start: 0.7990 (mt-10) cc_final: 0.7591 (mt-10) REVERT: N 118 LYS cc_start: 0.8279 (tptm) cc_final: 0.7439 (tptm) REVERT: N 123 MET cc_start: 0.7660 (tpt) cc_final: 0.7003 (tpt) REVERT: N 136 ILE cc_start: 0.8586 (mp) cc_final: 0.8218 (mm) REVERT: N 147 ARG cc_start: 0.8027 (OUTLIER) cc_final: 0.7559 (ptp90) REVERT: N 148 THR cc_start: 0.8004 (p) cc_final: 0.7337 (m) REVERT: N 167 GLU cc_start: 0.7546 (pt0) cc_final: 0.7207 (pt0) REVERT: N 175 ILE cc_start: 0.8903 (mt) cc_final: 0.8400 (tt) REVERT: N 183 ARG cc_start: 0.7455 (mmm-85) cc_final: 0.7002 (mmm-85) REVERT: N 189 LEU cc_start: 0.8650 (OUTLIER) cc_final: 0.8385 (tp) REVERT: N 191 LYS cc_start: 0.8149 (mtpt) cc_final: 0.7439 (mtpt) REVERT: N 195 GLU cc_start: 0.7393 (mm-30) cc_final: 0.7114 (mm-30) REVERT: N 207 GLU cc_start: 0.7481 (tp30) cc_final: 0.6748 (tp30) REVERT: N 213 LYS cc_start: 0.8503 (ttpt) cc_final: 0.8222 (ttpt) REVERT: N 218 TYR cc_start: 0.8172 (p90) cc_final: 0.7859 (p90) REVERT: N 250 ILE cc_start: 0.7948 (tt) cc_final: 0.7509 (pt) REVERT: N 255 PHE cc_start: 0.7722 (p90) cc_final: 0.7510 (p90) REVERT: N 263 GLN cc_start: 0.7848 (mp10) cc_final: 0.6983 (mt0) REVERT: N 266 PHE cc_start: 0.8072 (m-10) cc_final: 0.7747 (m-10) REVERT: N 276 GLU cc_start: 0.7740 (tt0) cc_final: 0.7339 (tt0) REVERT: N 292 ASP cc_start: 0.8266 (m-30) cc_final: 0.7600 (m-30) REVERT: N 294 TYR cc_start: 0.7779 (m-10) cc_final: 0.7411 (m-10) REVERT: N 296 ASN cc_start: 0.8295 (m110) cc_final: 0.7989 (m110) REVERT: N 315 LYS cc_start: 0.8415 (tmmt) cc_final: 0.8084 (tmmt) REVERT: N 334 GLU cc_start: 0.8189 (mp0) cc_final: 0.7926 (mp0) REVERT: N 338 SER cc_start: 0.8101 (p) cc_final: 0.7721 (m) REVERT: N 345 ILE cc_start: 0.8888 (mt) cc_final: 0.8674 (tt) REVERT: N 349 LEU cc_start: 0.8361 (mp) cc_final: 0.7965 (mt) REVERT: N 358 THR cc_start: 0.7918 (p) cc_final: 0.7185 (t) REVERT: N 361 GLU cc_start: 0.7854 (pt0) cc_final: 0.7479 (pt0) REVERT: N 369 ILE cc_start: 0.8504 (tp) cc_final: 0.7989 (pt) REVERT: R 17 VAL cc_start: 0.8407 (t) cc_final: 0.8161 (m) REVERT: R 28 ARG cc_start: 0.8071 (mmm-85) cc_final: 0.7702 (mmm160) REVERT: R 39 ARG cc_start: 0.7145 (OUTLIER) cc_final: 0.5906 (tpm170) REVERT: R 50 LYS cc_start: 0.8438 (tptt) cc_final: 0.7856 (tptt) REVERT: R 62 ARG cc_start: 0.8175 (ptt180) cc_final: 0.7757 (ptp90) REVERT: R 69 TYR cc_start: 0.7633 (m-80) cc_final: 0.7076 (m-80) REVERT: R 72 GLU cc_start: 0.7379 (pt0) cc_final: 0.7142 (pt0) REVERT: R 78 ASN cc_start: 0.7907 (t0) cc_final: 0.7535 (t0) REVERT: R 84 LYS cc_start: 0.8337 (ttmm) cc_final: 0.8100 (ttmm) REVERT: R 85 ILE cc_start: 0.8719 (tt) cc_final: 0.8382 (pt) REVERT: R 88 HIS cc_start: 0.7127 (t70) cc_final: 0.6788 (t70) REVERT: R 95 ARG cc_start: 0.7735 (mtm-85) cc_final: 0.7027 (mtm180) REVERT: R 105 LEU cc_start: 0.8253 (mt) cc_final: 0.7838 (mm) REVERT: R 111 ASN cc_start: 0.7964 (m110) cc_final: 0.7743 (m110) REVERT: R 115 ASN cc_start: 0.7846 (t0) cc_final: 0.7597 (t0) REVERT: R 118 LYS cc_start: 0.7920 (tptm) cc_final: 0.7605 (tptm) REVERT: R 121 GLN cc_start: 0.8065 (tm-30) cc_final: 0.7558 (tm-30) REVERT: R 123 MET cc_start: 0.7908 (tpt) cc_final: 0.7671 (tpt) REVERT: R 133 TYR cc_start: 0.7574 (t80) cc_final: 0.7345 (t80) REVERT: R 136 ILE cc_start: 0.8618 (mp) cc_final: 0.8375 (mm) REVERT: R 155 SER cc_start: 0.6310 (t) cc_final: 0.5979 (p) REVERT: R 157 ASP cc_start: 0.7740 (t70) cc_final: 0.7531 (t0) REVERT: R 175 ILE cc_start: 0.8450 (mt) cc_final: 0.8198 (pt) REVERT: R 176 MET cc_start: 0.6592 (mtp) cc_final: 0.6221 (mtp) REVERT: R 191 LYS cc_start: 0.8457 (mtpt) cc_final: 0.8215 (mtpt) REVERT: R 192 ILE cc_start: 0.8687 (pt) cc_final: 0.8199 (mm) REVERT: R 212 ILE cc_start: 0.8414 (mt) cc_final: 0.8206 (mt) REVERT: R 218 TYR cc_start: 0.7767 (p90) cc_final: 0.7507 (p90) REVERT: R 223 PHE cc_start: 0.8126 (t80) cc_final: 0.7819 (t80) REVERT: R 225 ASN cc_start: 0.8191 (t0) cc_final: 0.7919 (t0) REVERT: R 240 TYR cc_start: 0.7825 (t80) cc_final: 0.7359 (t80) REVERT: R 241 GLU cc_start: 0.7703 (pm20) cc_final: 0.7413 (pm20) REVERT: R 265 SER cc_start: 0.8282 (p) cc_final: 0.8000 (p) REVERT: R 275 HIS cc_start: 0.8554 (p90) cc_final: 0.8265 (p-80) REVERT: R 276 GLU cc_start: 0.8291 (tt0) cc_final: 0.7986 (tt0) REVERT: R 278 THR cc_start: 0.8291 (m) cc_final: 0.8025 (p) REVERT: R 289 ILE cc_start: 0.8361 (mp) cc_final: 0.8118 (mp) REVERT: R 291 LYS cc_start: 0.8765 (tttm) cc_final: 0.8491 (tttm) REVERT: R 293 LEU cc_start: 0.7950 (mt) cc_final: 0.7579 (mt) REVERT: R 297 ASN cc_start: 0.6938 (m-40) cc_final: 0.6440 (m-40) REVERT: R 299 MET cc_start: 0.6831 (mmm) cc_final: 0.6420 (mmm) REVERT: R 315 LYS cc_start: 0.8637 (tmmt) cc_final: 0.8331 (ptmm) REVERT: R 320 LEU cc_start: 0.8375 (mp) cc_final: 0.8113 (tp) REVERT: R 326 LYS cc_start: 0.8123 (ptpp) cc_final: 0.7487 (ptpp) REVERT: R 328 LYS cc_start: 0.8434 (mmtt) cc_final: 0.7997 (mmtt) REVERT: R 330 ILE cc_start: 0.8246 (mm) cc_final: 0.7728 (tt) REVERT: R 334 GLU cc_start: 0.8559 (mp0) cc_final: 0.8021 (mp0) REVERT: R 353 GLN cc_start: 0.7260 (mp10) cc_final: 0.7041 (mp10) REVERT: R 359 LYS cc_start: 0.8269 (ttmm) cc_final: 0.7808 (ttmm) REVERT: R 361 GLU cc_start: 0.7595 (pt0) cc_final: 0.7307 (pt0) REVERT: R 362 TYR cc_start: 0.8392 (t80) cc_final: 0.7677 (t80) REVERT: S 17 VAL cc_start: 0.8475 (t) cc_final: 0.8226 (p) REVERT: S 18 LYS cc_start: 0.7933 (mtmm) cc_final: 0.7488 (mtmm) REVERT: S 31 PHE cc_start: 0.7695 (p90) cc_final: 0.6993 (p90) REVERT: S 44 MET cc_start: 0.6806 (mmt) cc_final: 0.6487 (mmt) REVERT: S 56 ASP cc_start: 0.8489 (m-30) cc_final: 0.8023 (m-30) REVERT: S 61 LYS cc_start: 0.8324 (mtpp) cc_final: 0.7683 (mtpp) REVERT: S 62 ARG cc_start: 0.7745 (ptt180) cc_final: 0.7482 (ttp80) REVERT: S 72 GLU cc_start: 0.7438 (pt0) cc_final: 0.7123 (pt0) REVERT: S 78 ASN cc_start: 0.7588 (t0) cc_final: 0.6972 (t0) REVERT: S 81 ASP cc_start: 0.7519 (m-30) cc_final: 0.7117 (m-30) REVERT: S 83 GLU cc_start: 0.7741 (mt-10) cc_final: 0.7438 (mt-10) REVERT: S 91 TYR cc_start: 0.8222 (m-80) cc_final: 0.7953 (m-80) REVERT: S 113 LYS cc_start: 0.8241 (mttm) cc_final: 0.7692 (mttm) REVERT: S 116 ARG cc_start: 0.7412 (ttm110) cc_final: 0.7202 (ttm110) REVERT: S 118 LYS cc_start: 0.8202 (tptm) cc_final: 0.7909 (tptm) REVERT: S 121 GLN cc_start: 0.7630 (tm-30) cc_final: 0.7329 (tm-30) REVERT: S 123 MET cc_start: 0.7673 (tpt) cc_final: 0.7447 (tpp) REVERT: S 137 GLN cc_start: 0.8134 (mm110) cc_final: 0.7915 (mm-40) REVERT: S 169 TYR cc_start: 0.7915 (m-80) cc_final: 0.7413 (m-80) REVERT: S 184 ASP cc_start: 0.7596 (m-30) cc_final: 0.7348 (m-30) REVERT: S 191 LYS cc_start: 0.8388 (mtpt) cc_final: 0.7710 (mtpp) REVERT: S 195 GLU cc_start: 0.7243 (mm-30) cc_final: 0.6767 (mm-30) REVERT: S 207 GLU cc_start: 0.7190 (tp30) cc_final: 0.6808 (tp30) REVERT: S 210 ARG cc_start: 0.7926 (ttp-110) cc_final: 0.7689 (ttp80) REVERT: S 212 ILE cc_start: 0.8339 (mt) cc_final: 0.8108 (pt) REVERT: S 214 GLU cc_start: 0.7785 (pt0) cc_final: 0.7343 (pt0) REVERT: S 244 ASP cc_start: 0.7957 (p0) cc_final: 0.7562 (p0) REVERT: S 253 GLU cc_start: 0.7178 (mp0) cc_final: 0.6746 (mp0) REVERT: S 259 GLU cc_start: 0.7678 (mm-30) cc_final: 0.7392 (mm-30) REVERT: S 263 GLN cc_start: 0.7992 (mm-40) cc_final: 0.7576 (mt0) REVERT: S 267 ILE cc_start: 0.8440 (pt) cc_final: 0.8070 (mm) REVERT: S 276 GLU cc_start: 0.7801 (tt0) cc_final: 0.7525 (tt0) REVERT: S 283 MET cc_start: 0.8268 (mmp) cc_final: 0.8056 (mmt) REVERT: S 286 ASP cc_start: 0.7079 (OUTLIER) cc_final: 0.6815 (m-30) REVERT: S 287 ILE cc_start: 0.8027 (tt) cc_final: 0.7779 (mt) REVERT: S 290 ARG cc_start: 0.8330 (mtt-85) cc_final: 0.7765 (mmt90) REVERT: S 291 LYS cc_start: 0.8581 (tttm) cc_final: 0.8071 (ttmm) REVERT: S 297 ASN cc_start: 0.7144 (m-40) cc_final: 0.6736 (m-40) REVERT: S 312 ARG cc_start: 0.8576 (tpt-90) cc_final: 0.8322 (tpt-90) REVERT: S 316 GLU cc_start: 0.7662 (tp30) cc_final: 0.7294 (tp30) REVERT: S 317 ILE cc_start: 0.8737 (mt) cc_final: 0.8486 (tp) REVERT: S 346 LEU cc_start: 0.8632 (tp) cc_final: 0.8151 (tt) REVERT: S 349 LEU cc_start: 0.8570 (mp) cc_final: 0.8281 (mt) REVERT: S 360 GLN cc_start: 0.7089 (pp30) cc_final: 0.6620 (pp30) REVERT: U 17 VAL cc_start: 0.8025 (t) cc_final: 0.7809 (p) REVERT: U 30 VAL cc_start: 0.8043 (t) cc_final: 0.7704 (p) REVERT: U 31 PHE cc_start: 0.7801 (p90) cc_final: 0.7031 (p90) REVERT: U 47 MET cc_start: 0.4193 (mpp) cc_final: 0.3790 (mpp) REVERT: U 51 ASP cc_start: 0.7646 (p0) cc_final: 0.7427 (p0) REVERT: U 67 LEU cc_start: 0.7982 (mt) cc_final: 0.7745 (mt) REVERT: U 79 TRP cc_start: 0.7844 (m100) cc_final: 0.7622 (m100) REVERT: U 93 GLU cc_start: 0.6892 (pt0) cc_final: 0.5845 (pt0) REVERT: U 105 LEU cc_start: 0.8131 (mt) cc_final: 0.7900 (mt) REVERT: U 117 GLU cc_start: 0.7594 (mt-10) cc_final: 0.7118 (mt-10) REVERT: U 118 LYS cc_start: 0.8034 (tptm) cc_final: 0.7221 (tptm) REVERT: U 121 GLN cc_start: 0.8197 (tm-30) cc_final: 0.7905 (tt0) REVERT: U 122 ILE cc_start: 0.8210 (tt) cc_final: 0.7889 (tt) REVERT: U 137 GLN cc_start: 0.8065 (mm110) cc_final: 0.7472 (mm110) REVERT: U 143 TYR cc_start: 0.8091 (m-80) cc_final: 0.6846 (m-80) REVERT: U 154 ASP cc_start: 0.7416 (t0) cc_final: 0.7183 (t0) REVERT: U 177 ARG cc_start: 0.8053 (ttt90) cc_final: 0.7785 (tmm-80) REVERT: U 178 LEU cc_start: 0.7962 (OUTLIER) cc_final: 0.7733 (mm) REVERT: U 184 ASP cc_start: 0.7810 (m-30) cc_final: 0.7580 (m-30) REVERT: U 207 GLU cc_start: 0.7871 (mm-30) cc_final: 0.7610 (mm-30) REVERT: U 211 ASP cc_start: 0.7954 (m-30) cc_final: 0.7482 (m-30) REVERT: U 224 GLU cc_start: 0.8314 (tp30) cc_final: 0.7823 (tp30) REVERT: U 225 ASN cc_start: 0.7970 (m-40) cc_final: 0.7681 (t0) REVERT: U 238 LYS cc_start: 0.8321 (mmtt) cc_final: 0.7890 (mmmm) REVERT: U 250 ILE cc_start: 0.8168 (tt) cc_final: 0.7899 (pt) REVERT: U 275 HIS cc_start: 0.8050 (p90) cc_final: 0.7800 (p90) REVERT: U 294 TYR cc_start: 0.8221 (m-10) cc_final: 0.7794 (m-80) REVERT: U 309 ILE cc_start: 0.8355 (tp) cc_final: 0.7944 (tt) REVERT: U 315 LYS cc_start: 0.8038 (tmmt) cc_final: 0.7663 (tmmt) REVERT: U 335 ARG cc_start: 0.7713 (mtm-85) cc_final: 0.7194 (mtm-85) REVERT: U 337 TYR cc_start: 0.6904 (m-10) cc_final: 0.6505 (m-10) REVERT: U 340 TRP cc_start: 0.8056 (t60) cc_final: 0.7651 (t60) REVERT: U 346 LEU cc_start: 0.8743 (tp) cc_final: 0.8352 (tp) REVERT: U 359 LYS cc_start: 0.8169 (ttmm) cc_final: 0.7680 (ttmm) REVERT: U 360 GLN cc_start: 0.8041 (tp40) cc_final: 0.7647 (tp40) REVERT: U 373 LYS cc_start: 0.7801 (mmtm) cc_final: 0.7517 (mmtm) REVERT: W 53 TYR cc_start: 0.7977 (m-80) cc_final: 0.6631 (m-80) REVERT: W 61 LYS cc_start: 0.8391 (mtpp) cc_final: 0.8099 (mtpp) REVERT: W 72 GLU cc_start: 0.7498 (pt0) cc_final: 0.7268 (pt0) REVERT: W 83 GLU cc_start: 0.7561 (mt-10) cc_final: 0.7192 (mt-10) REVERT: W 115 ASN cc_start: 0.7473 (t0) cc_final: 0.6932 (t0) REVERT: W 118 LYS cc_start: 0.8462 (tptm) cc_final: 0.7571 (tptm) REVERT: W 167 GLU cc_start: 0.7804 (pt0) cc_final: 0.7511 (pt0) REVERT: W 176 MET cc_start: 0.6614 (mtp) cc_final: 0.5844 (mtp) REVERT: W 191 LYS cc_start: 0.8382 (mtpt) cc_final: 0.7665 (mtpt) REVERT: W 195 GLU cc_start: 0.7625 (mm-30) cc_final: 0.7228 (mm-30) REVERT: W 205 GLU cc_start: 0.7883 (mp0) cc_final: 0.7574 (mp0) REVERT: W 211 ASP cc_start: 0.8131 (m-30) cc_final: 0.7910 (m-30) REVERT: W 214 GLU cc_start: 0.7450 (pt0) cc_final: 0.7043 (pp20) REVERT: W 221 LEU cc_start: 0.8617 (tp) cc_final: 0.8148 (tp) REVERT: W 223 PHE cc_start: 0.8763 (t80) cc_final: 0.8551 (t80) REVERT: W 241 GLU cc_start: 0.7383 (pp20) cc_final: 0.7140 (pp20) REVERT: W 256 ARG cc_start: 0.8269 (ttp-170) cc_final: 0.8035 (ptm-80) REVERT: W 259 GLU cc_start: 0.7899 (mm-30) cc_final: 0.7105 (tp30) REVERT: W 276 GLU cc_start: 0.7886 (tt0) cc_final: 0.7559 (tt0) REVERT: W 280 ASN cc_start: 0.8338 (m-40) cc_final: 0.8063 (m110) REVERT: W 281 SER cc_start: 0.8152 (t) cc_final: 0.7633 (m) REVERT: W 283 MET cc_start: 0.7794 (mmm) cc_final: 0.7585 (mmm) REVERT: W 290 ARG cc_start: 0.8192 (mtt90) cc_final: 0.7198 (ppt170) REVERT: W 292 ASP cc_start: 0.8070 (m-30) cc_final: 0.7807 (m-30) REVERT: W 293 LEU cc_start: 0.7989 (mt) cc_final: 0.7632 (mt) REVERT: W 305 MET cc_start: 0.8008 (mmm) cc_final: 0.7773 (mmm) REVERT: W 334 GLU cc_start: 0.7877 (pm20) cc_final: 0.7200 (pm20) REVERT: W 335 ARG cc_start: 0.6914 (mtm-85) cc_final: 0.6371 (mtm-85) REVERT: W 345 ILE cc_start: 0.8848 (mt) cc_final: 0.8574 (mt) REVERT: W 354 GLN cc_start: 0.7878 (pm20) cc_final: 0.7331 (pm20) REVERT: W 368 SER cc_start: 0.7947 (t) cc_final: 0.7531 (t) outliers start: 71 outliers final: 36 residues processed: 1477 average time/residue: 0.1920 time to fit residues: 430.1347 Evaluate side-chains 1434 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 1387 time to evaluate : 0.963 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 529 VAL Chi-restraints excluded: chain B residue 538 MET Chi-restraints excluded: chain A residue 529 VAL Chi-restraints excluded: chain A residue 624 LEU Chi-restraints excluded: chain C residue 529 VAL Chi-restraints excluded: chain C residue 538 MET Chi-restraints excluded: chain C residue 547 LEU Chi-restraints excluded: chain J residue 72 GLU Chi-restraints excluded: chain J residue 132 MET Chi-restraints excluded: chain J residue 239 SER Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 94 LEU Chi-restraints excluded: chain L residue 121 GLN Chi-restraints excluded: chain L residue 149 THR Chi-restraints excluded: chain L residue 293 LEU Chi-restraints excluded: chain M residue 9 VAL Chi-restraints excluded: chain M residue 59 GLN Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain M residue 152 VAL Chi-restraints excluded: chain M residue 324 THR Chi-restraints excluded: chain M residue 350 SER Chi-restraints excluded: chain M residue 358 THR Chi-restraints excluded: chain N residue 30 VAL Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain N residue 142 LEU Chi-restraints excluded: chain N residue 147 ARG Chi-restraints excluded: chain N residue 189 LEU Chi-restraints excluded: chain N residue 248 ILE Chi-restraints excluded: chain R residue 39 ARG Chi-restraints excluded: chain R residue 65 LEU Chi-restraints excluded: chain R residue 126 THR Chi-restraints excluded: chain S residue 30 VAL Chi-restraints excluded: chain S residue 94 LEU Chi-restraints excluded: chain S residue 165 ILE Chi-restraints excluded: chain S residue 205 GLU Chi-restraints excluded: chain S residue 236 LEU Chi-restraints excluded: chain S residue 286 ASP Chi-restraints excluded: chain S residue 324 THR Chi-restraints excluded: chain U residue 14 SER Chi-restraints excluded: chain U residue 33 SER Chi-restraints excluded: chain U residue 165 ILE Chi-restraints excluded: chain U residue 178 LEU Chi-restraints excluded: chain U residue 257 CYS Chi-restraints excluded: chain W residue 165 ILE Chi-restraints excluded: chain W residue 193 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 26 optimal weight: 5.9990 chunk 28 optimal weight: 0.0010 chunk 201 optimal weight: 3.9990 chunk 328 optimal weight: 0.0970 chunk 169 optimal weight: 0.9980 chunk 281 optimal weight: 2.9990 chunk 200 optimal weight: 0.9990 chunk 84 optimal weight: 0.9990 chunk 134 optimal weight: 3.9990 chunk 317 optimal weight: 0.0030 chunk 316 optimal weight: 2.9990 overall best weight: 0.4196 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 41 GLN ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 12 ASN M 173 HIS ** N 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 59 GLN ** R 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 296 ASN S 280 ASN ** U 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 40 HIS U 115 ASN U 161 HIS U 280 ASN W 88 HIS ** W 111 ASN ** 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 = 0.3727 r_free = 0.3727 target = 0.123554 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3470 r_free = 0.3470 target = 0.105742 restraints weight = 56450.684| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 47)----------------| | r_work = 0.3522 r_free = 0.3522 target = 0.109220 restraints weight = 26451.877| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3553 r_free = 0.3553 target = 0.111389 restraints weight = 15125.387| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.3573 r_free = 0.3573 target = 0.112796 restraints weight = 9990.416| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 46)----------------| | r_work = 0.3586 r_free = 0.3586 target = 0.113721 restraints weight = 7429.669| |-----------------------------------------------------------------------------| r_work (final): 0.3580 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7266 moved from start: 0.3449 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 28924 Z= 0.123 Angle : 0.679 13.678 39240 Z= 0.328 Chirality : 0.045 0.209 4380 Planarity : 0.004 0.042 5032 Dihedral : 6.974 102.343 4016 Min Nonbonded Distance : 1.894 Molprobity Statistics. All-atom Clashscore : 11.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.78 % Favored : 96.22 % Rotamer: Outliers : 3.68 % Allowed : 17.01 % Favored : 79.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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 aren not related in a simple way. whole: -1.47 (0.14), residues: 3568 helix: -1.01 (0.13), residues: 1412 sheet: -1.11 (0.25), residues: 456 loop : -0.73 (0.15), residues: 1700 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG R 335 TYR 0.031 0.002 TYR M 166 PHE 0.026 0.001 PHE U 223 TRP 0.052 0.002 TRP R 340 HIS 0.007 0.001 HIS U 173 Details of bonding type rmsd covalent geometry : bond 0.00264 (28924) covalent geometry : angle 0.67879 (39240) hydrogen bonds : bond 0.03459 ( 1120) hydrogen bonds : angle 5.34993 ( 2940) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1521 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 111 poor density : 1410 time to evaluate : 1.224 Fit side-chains TARDY: cannot create tardy model for: "LYS B 582 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "LYS A 582 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LYS C 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 535 MET cc_start: 0.7569 (ptp) cc_final: 0.6862 (ptp) REVERT: B 546 PHE cc_start: 0.7990 (t80) cc_final: 0.7737 (t80) REVERT: B 566 ARG cc_start: 0.7847 (pmt-80) cc_final: 0.7436 (pmt-80) REVERT: B 607 LYS cc_start: 0.8166 (ttpp) cc_final: 0.7828 (ttpp) REVERT: B 615 GLN cc_start: 0.6999 (mp10) cc_final: 0.6051 (mp10) REVERT: B 619 LEU cc_start: 0.7955 (mt) cc_final: 0.7625 (mt) REVERT: B 625 GLN cc_start: 0.7548 (tm-30) cc_final: 0.6740 (tm-30) REVERT: A 575 ILE cc_start: 0.8664 (tp) cc_final: 0.8442 (tt) REVERT: A 603 MET cc_start: 0.7530 (tpt) cc_final: 0.7202 (tpt) REVERT: A 607 LYS cc_start: 0.8256 (ttpp) cc_final: 0.7828 (ttpp) REVERT: A 647 LEU cc_start: 0.7621 (mm) cc_final: 0.7267 (mm) REVERT: A 674 VAL cc_start: 0.7096 (m) cc_final: 0.6844 (t) REVERT: C 551 ARG cc_start: 0.7153 (tpt-90) cc_final: 0.6858 (tpt-90) REVERT: C 576 LEU cc_start: 0.7987 (mt) cc_final: 0.7783 (tp) REVERT: C 615 GLN cc_start: 0.7187 (mp10) cc_final: 0.6661 (mp10) REVERT: C 647 LEU cc_start: 0.8320 (mm) cc_final: 0.7932 (mm) REVERT: I 615 GLN cc_start: 0.7426 (mp10) cc_final: 0.7003 (mp10) REVERT: I 647 LEU cc_start: 0.8304 (mm) cc_final: 0.8019 (mm) REVERT: J 61 LYS cc_start: 0.8716 (mtpp) cc_final: 0.8467 (mtpp) REVERT: J 78 ASN cc_start: 0.7546 (t0) cc_final: 0.7287 (t0) REVERT: J 92 ASN cc_start: 0.7766 (OUTLIER) cc_final: 0.7523 (t0) REVERT: J 94 LEU cc_start: 0.8558 (mm) cc_final: 0.8350 (mm) REVERT: J 111 ASN cc_start: 0.8275 (m110) cc_final: 0.8068 (m110) REVERT: J 118 LYS cc_start: 0.8012 (tptm) cc_final: 0.7656 (tptm) REVERT: J 121 GLN cc_start: 0.8280 (tm-30) cc_final: 0.8024 (tm-30) REVERT: J 122 ILE cc_start: 0.8641 (tt) cc_final: 0.8263 (tp) REVERT: J 136 ILE cc_start: 0.8697 (mp) cc_final: 0.8259 (tp) REVERT: J 137 GLN cc_start: 0.7797 (mm-40) cc_final: 0.7580 (mm-40) REVERT: J 143 TYR cc_start: 0.7990 (m-80) cc_final: 0.7499 (m-80) REVERT: J 165 ILE cc_start: 0.8446 (tt) cc_final: 0.8023 (pt) REVERT: J 166 TYR cc_start: 0.7833 (t80) cc_final: 0.7343 (t80) REVERT: J 183 ARG cc_start: 0.7509 (ttm110) cc_final: 0.6953 (tpp80) REVERT: J 187 ASP cc_start: 0.7058 (m-30) cc_final: 0.6584 (m-30) REVERT: J 191 LYS cc_start: 0.8406 (OUTLIER) cc_final: 0.8034 (ttpt) REVERT: J 199 SER cc_start: 0.8306 (t) cc_final: 0.7978 (p) REVERT: J 205 GLU cc_start: 0.7516 (mp0) cc_final: 0.7201 (mp0) REVERT: J 207 GLU cc_start: 0.6991 (tp30) cc_final: 0.6734 (tp30) REVERT: J 213 LYS cc_start: 0.8287 (ttpt) cc_final: 0.7984 (ttpt) REVERT: J 222 ASP cc_start: 0.8126 (t0) cc_final: 0.7668 (t0) REVERT: J 224 GLU cc_start: 0.8108 (mm-30) cc_final: 0.7825 (mm-30) REVERT: J 225 ASN cc_start: 0.7660 (m-40) cc_final: 0.6708 (m-40) REVERT: J 226 GLU cc_start: 0.6806 (OUTLIER) cc_final: 0.5856 (tm-30) REVERT: J 238 LYS cc_start: 0.8110 (mmmm) cc_final: 0.7867 (mtmm) REVERT: J 255 PHE cc_start: 0.7586 (p90) cc_final: 0.6610 (p90) REVERT: J 259 GLU cc_start: 0.7947 (mm-30) cc_final: 0.7000 (mm-30) REVERT: J 263 GLN cc_start: 0.8203 (mp10) cc_final: 0.7278 (mp10) REVERT: J 279 TYR cc_start: 0.8232 (t80) cc_final: 0.7303 (t80) REVERT: J 283 MET cc_start: 0.7661 (mmp) cc_final: 0.7316 (mmm) REVERT: J 290 ARG cc_start: 0.7718 (mtt90) cc_final: 0.7194 (mtt-85) REVERT: J 291 LYS cc_start: 0.8388 (tttm) cc_final: 0.8106 (mptt) REVERT: J 292 ASP cc_start: 0.7955 (m-30) cc_final: 0.7572 (m-30) REVERT: J 293 LEU cc_start: 0.7946 (mt) cc_final: 0.7551 (mm) REVERT: J 299 MET cc_start: 0.7069 (mmm) cc_final: 0.6764 (mpp) REVERT: J 303 THR cc_start: 0.7609 (m) cc_final: 0.7406 (p) REVERT: J 313 MET cc_start: 0.7813 (mmm) cc_final: 0.7607 (mmm) REVERT: J 315 LYS cc_start: 0.8975 (tttp) cc_final: 0.8556 (ptmm) REVERT: J 316 GLU cc_start: 0.7850 (tp30) cc_final: 0.7324 (tp30) REVERT: J 323 SER cc_start: 0.7516 (p) cc_final: 0.7228 (m) REVERT: J 328 LYS cc_start: 0.7681 (mmtt) cc_final: 0.7337 (mmtt) REVERT: J 335 ARG cc_start: 0.7693 (mtm-85) cc_final: 0.7474 (mtm-85) REVERT: J 339 VAL cc_start: 0.8529 (t) cc_final: 0.8300 (m) REVERT: J 346 LEU cc_start: 0.8624 (tp) cc_final: 0.8392 (tp) REVERT: L 16 LEU cc_start: 0.7967 (mp) cc_final: 0.7552 (mt) REVERT: L 31 PHE cc_start: 0.8266 (p90) cc_final: 0.7955 (p90) REVERT: L 34 ILE cc_start: 0.8153 (mt) cc_final: 0.7499 (tp) REVERT: L 39 ARG cc_start: 0.7571 (OUTLIER) cc_final: 0.6914 (ptp90) REVERT: L 61 LYS cc_start: 0.8078 (mtpp) cc_final: 0.7617 (mtpp) REVERT: L 71 ILE cc_start: 0.7985 (mt) cc_final: 0.7782 (tt) REVERT: L 79 TRP cc_start: 0.8618 (m100) cc_final: 0.8245 (m100) REVERT: L 82 MET cc_start: 0.7904 (tpt) cc_final: 0.7545 (tpt) REVERT: L 83 GLU cc_start: 0.7903 (mt-10) cc_final: 0.7465 (mt-10) REVERT: L 84 LYS cc_start: 0.8313 (ttmm) cc_final: 0.7991 (ttmm) REVERT: L 88 HIS cc_start: 0.8385 (t-90) cc_final: 0.8118 (t70) REVERT: L 89 THR cc_start: 0.8500 (p) cc_final: 0.8296 (p) REVERT: L 92 ASN cc_start: 0.7380 (m110) cc_final: 0.6902 (m110) REVERT: L 94 LEU cc_start: 0.8684 (OUTLIER) cc_final: 0.8299 (mt) REVERT: L 100 GLU cc_start: 0.7593 (mp0) cc_final: 0.7324 (mp0) REVERT: L 119 MET cc_start: 0.7696 (ttm) cc_final: 0.7355 (ttp) REVERT: L 134 VAL cc_start: 0.8367 (t) cc_final: 0.8030 (m) REVERT: L 143 TYR cc_start: 0.8294 (m-80) cc_final: 0.7607 (m-80) REVERT: L 162 ASN cc_start: 0.7351 (m-40) cc_final: 0.6959 (m-40) REVERT: L 167 GLU cc_start: 0.7060 (pt0) cc_final: 0.6579 (pt0) REVERT: L 176 MET cc_start: 0.6521 (mtp) cc_final: 0.6064 (mtp) REVERT: L 191 LYS cc_start: 0.8400 (mtpt) cc_final: 0.8065 (mtpp) REVERT: L 192 ILE cc_start: 0.8552 (pt) cc_final: 0.8151 (tp) REVERT: L 211 ASP cc_start: 0.7858 (m-30) cc_final: 0.7340 (m-30) REVERT: L 222 ASP cc_start: 0.7690 (t0) cc_final: 0.7469 (t0) REVERT: L 224 GLU cc_start: 0.8070 (mm-30) cc_final: 0.7863 (mm-30) REVERT: L 238 LYS cc_start: 0.8335 (mttp) cc_final: 0.8085 (mttm) REVERT: L 263 GLN cc_start: 0.7926 (mp10) cc_final: 0.7552 (mp10) REVERT: L 276 GLU cc_start: 0.7508 (tt0) cc_final: 0.6953 (tt0) REVERT: L 280 ASN cc_start: 0.8185 (m-40) cc_final: 0.7481 (m110) REVERT: L 284 LYS cc_start: 0.8030 (mttm) cc_final: 0.7745 (mttm) REVERT: L 289 ILE cc_start: 0.8221 (mp) cc_final: 0.7973 (pt) REVERT: L 291 LYS cc_start: 0.8669 (tttm) cc_final: 0.8300 (tptm) REVERT: L 306 TYR cc_start: 0.7959 (m-10) cc_final: 0.7231 (m-80) REVERT: L 314 GLN cc_start: 0.8219 (tt0) cc_final: 0.7872 (tt0) REVERT: L 316 GLU cc_start: 0.7615 (tp30) cc_final: 0.7239 (tp30) REVERT: L 328 LYS cc_start: 0.7555 (mmtt) cc_final: 0.7110 (mtpp) REVERT: L 329 ILE cc_start: 0.7874 (mm) cc_final: 0.7659 (mm) REVERT: L 337 TYR cc_start: 0.7908 (m-10) cc_final: 0.7498 (m-10) REVERT: L 340 TRP cc_start: 0.8122 (t60) cc_final: 0.7470 (t60) REVERT: L 371 HIS cc_start: 0.7794 (m-70) cc_final: 0.7530 (m-70) REVERT: L 373 LYS cc_start: 0.7578 (mmtm) cc_final: 0.7332 (mmtm) REVERT: M 16 LEU cc_start: 0.7917 (tt) cc_final: 0.7599 (tp) REVERT: M 18 LYS cc_start: 0.7893 (mtmm) cc_final: 0.7523 (mttp) REVERT: M 37 ARG cc_start: 0.8291 (mmt90) cc_final: 0.7789 (mpt180) REVERT: M 39 ARG cc_start: 0.7376 (ptm-80) cc_final: 0.7097 (ptm-80) REVERT: M 41 GLN cc_start: 0.7151 (mm-40) cc_final: 0.6780 (mm-40) REVERT: M 44 MET cc_start: 0.7552 (mmm) cc_final: 0.7309 (mmm) REVERT: M 54 VAL cc_start: 0.8419 (m) cc_final: 0.8051 (p) REVERT: M 61 LYS cc_start: 0.8524 (mtpp) cc_final: 0.7942 (ptpp) REVERT: M 62 ARG cc_start: 0.8347 (ttp-110) cc_final: 0.7884 (ptp-170) REVERT: M 66 THR cc_start: 0.7871 (OUTLIER) cc_final: 0.7650 (t) REVERT: M 68 LYS cc_start: 0.8179 (ptpp) cc_final: 0.7853 (ptpp) REVERT: M 76 ILE cc_start: 0.8257 (mt) cc_final: 0.7427 (tp) REVERT: M 78 ASN cc_start: 0.7981 (p0) cc_final: 0.7635 (p0) REVERT: M 79 TRP cc_start: 0.7931 (m100) cc_final: 0.7163 (m100) REVERT: M 81 ASP cc_start: 0.7571 (m-30) cc_final: 0.7126 (m-30) REVERT: M 82 MET cc_start: 0.7627 (tpt) cc_final: 0.7374 (tpp) REVERT: M 85 ILE cc_start: 0.8870 (tt) cc_final: 0.8498 (tt) REVERT: M 99 GLU cc_start: 0.7348 (mp0) cc_final: 0.6989 (mp0) REVERT: M 100 GLU cc_start: 0.6830 (tm-30) cc_final: 0.6276 (tm-30) REVERT: M 105 LEU cc_start: 0.8439 (mt) cc_final: 0.8164 (mt) REVERT: M 111 ASN cc_start: 0.7811 (p0) cc_final: 0.7487 (p0) REVERT: M 115 ASN cc_start: 0.7724 (t0) cc_final: 0.7402 (t0) REVERT: M 117 GLU cc_start: 0.7799 (mt-10) cc_final: 0.7332 (mt-10) REVERT: M 121 GLN cc_start: 0.7884 (tm-30) cc_final: 0.7678 (tm-30) REVERT: M 124 PHE cc_start: 0.7806 (m-10) cc_final: 0.7575 (m-80) REVERT: M 128 ASN cc_start: 0.7324 (m-40) cc_final: 0.6314 (t0) REVERT: M 152 VAL cc_start: 0.8687 (OUTLIER) cc_final: 0.8399 (m) REVERT: M 153 LEU cc_start: 0.8091 (OUTLIER) cc_final: 0.7727 (tp) REVERT: M 157 ASP cc_start: 0.7158 (t70) cc_final: 0.6667 (t0) REVERT: M 165 ILE cc_start: 0.8080 (pt) cc_final: 0.7720 (pt) REVERT: M 187 ASP cc_start: 0.7748 (m-30) cc_final: 0.7496 (m-30) REVERT: M 196 ARG cc_start: 0.7987 (mtt90) cc_final: 0.7744 (mtt180) REVERT: M 199 SER cc_start: 0.8416 (t) cc_final: 0.8160 (p) REVERT: M 214 GLU cc_start: 0.7622 (pt0) cc_final: 0.7361 (mt-10) REVERT: M 224 GLU cc_start: 0.7902 (mm-30) cc_final: 0.7558 (mm-30) REVERT: M 226 GLU cc_start: 0.7572 (tm-30) cc_final: 0.6684 (tm-30) REVERT: M 252 ASN cc_start: 0.8486 (p0) cc_final: 0.7665 (p0) REVERT: M 255 PHE cc_start: 0.8151 (p90) cc_final: 0.7433 (p90) REVERT: M 276 GLU cc_start: 0.7844 (tt0) cc_final: 0.7469 (tt0) REVERT: M 283 MET cc_start: 0.7736 (mmm) cc_final: 0.7394 (mmm) REVERT: M 284 LYS cc_start: 0.8175 (mttm) cc_final: 0.7791 (ttmt) REVERT: M 288 ASP cc_start: 0.7173 (t0) cc_final: 0.6898 (t0) REVERT: M 290 ARG cc_start: 0.8222 (mtt90) cc_final: 0.7818 (mtt90) REVERT: M 309 ILE cc_start: 0.8751 (tp) cc_final: 0.8441 (tt) REVERT: M 323 SER cc_start: 0.8299 (p) cc_final: 0.8044 (t) REVERT: M 328 LYS cc_start: 0.7702 (mmtt) cc_final: 0.7362 (mmtp) REVERT: M 346 LEU cc_start: 0.8573 (tp) cc_final: 0.8211 (tt) REVERT: M 372 ARG cc_start: 0.8048 (ptp90) cc_final: 0.7543 (ptp90) REVERT: N 9 VAL cc_start: 0.7914 (m) cc_final: 0.7624 (p) REVERT: N 18 LYS cc_start: 0.7635 (mtmm) cc_final: 0.7152 (mtmm) REVERT: N 31 PHE cc_start: 0.7622 (p90) cc_final: 0.7141 (p90) REVERT: N 57 GLU cc_start: 0.7971 (pt0) cc_final: 0.7687 (pt0) REVERT: N 66 THR cc_start: 0.8006 (OUTLIER) cc_final: 0.7408 (p) REVERT: N 67 LEU cc_start: 0.8041 (mt) cc_final: 0.7772 (mp) REVERT: N 68 LYS cc_start: 0.8127 (ptpp) cc_final: 0.7884 (ptpp) REVERT: N 78 ASN cc_start: 0.8130 (t0) cc_final: 0.7902 (t0) REVERT: N 82 MET cc_start: 0.7949 (tpt) cc_final: 0.7528 (tpt) REVERT: N 85 ILE cc_start: 0.9029 (tt) cc_final: 0.8672 (tt) REVERT: N 95 ARG cc_start: 0.7472 (mtt90) cc_final: 0.7249 (ptp90) REVERT: N 100 GLU cc_start: 0.7292 (tm-30) cc_final: 0.6850 (tm-30) REVERT: N 107 GLU cc_start: 0.7092 (pt0) cc_final: 0.6834 (pt0) REVERT: N 111 ASN cc_start: 0.7375 (p0) cc_final: 0.6989 (p0) REVERT: N 116 ARG cc_start: 0.7820 (ttm170) cc_final: 0.7212 (mtm-85) REVERT: N 117 GLU cc_start: 0.8014 (mt-10) cc_final: 0.7515 (mt-10) REVERT: N 123 MET cc_start: 0.7649 (tpt) cc_final: 0.7117 (tpt) REVERT: N 136 ILE cc_start: 0.8554 (mp) cc_final: 0.8284 (mm) REVERT: N 147 ARG cc_start: 0.7972 (OUTLIER) cc_final: 0.7637 (ptp90) REVERT: N 167 GLU cc_start: 0.7449 (pt0) cc_final: 0.7103 (pt0) REVERT: N 169 TYR cc_start: 0.7131 (m-80) cc_final: 0.6882 (m-80) REVERT: N 175 ILE cc_start: 0.8861 (mt) cc_final: 0.8411 (tt) REVERT: N 183 ARG cc_start: 0.7523 (mmm-85) cc_final: 0.7114 (mmm-85) REVERT: N 189 LEU cc_start: 0.8620 (OUTLIER) cc_final: 0.8347 (tp) REVERT: N 191 LYS cc_start: 0.8191 (mtpt) cc_final: 0.7487 (mtpt) REVERT: N 195 GLU cc_start: 0.7363 (mm-30) cc_final: 0.7056 (mm-30) REVERT: N 200 PHE cc_start: 0.8433 (m-80) cc_final: 0.8190 (m-80) REVERT: N 207 GLU cc_start: 0.7350 (tp30) cc_final: 0.6943 (tp30) REVERT: N 213 LYS cc_start: 0.8549 (ttpt) cc_final: 0.8253 (ttpt) REVERT: N 250 ILE cc_start: 0.8076 (tt) cc_final: 0.7471 (pt) REVERT: N 255 PHE cc_start: 0.7727 (p90) cc_final: 0.7478 (p90) REVERT: N 263 GLN cc_start: 0.7812 (mp10) cc_final: 0.6875 (mt0) REVERT: N 266 PHE cc_start: 0.8086 (m-10) cc_final: 0.7732 (m-10) REVERT: N 276 GLU cc_start: 0.7734 (tt0) cc_final: 0.7337 (tt0) REVERT: N 279 TYR cc_start: 0.8161 (t80) cc_final: 0.7947 (t80) REVERT: N 292 ASP cc_start: 0.8173 (m-30) cc_final: 0.7843 (m-30) REVERT: N 294 TYR cc_start: 0.7691 (m-10) cc_final: 0.7365 (m-10) REVERT: N 296 ASN cc_start: 0.8339 (m110) cc_final: 0.8021 (m-40) REVERT: N 315 LYS cc_start: 0.8384 (tmmt) cc_final: 0.8095 (tmmt) REVERT: N 334 GLU cc_start: 0.8170 (mp0) cc_final: 0.7912 (mp0) REVERT: N 338 SER cc_start: 0.8135 (p) cc_final: 0.7753 (m) REVERT: N 345 ILE cc_start: 0.8881 (mt) cc_final: 0.8666 (tt) REVERT: N 349 LEU cc_start: 0.8378 (mp) cc_final: 0.7952 (mt) REVERT: N 358 THR cc_start: 0.7911 (p) cc_final: 0.7094 (t) REVERT: N 361 GLU cc_start: 0.7850 (pt0) cc_final: 0.7455 (pt0) REVERT: N 369 ILE cc_start: 0.8514 (tp) cc_final: 0.7885 (pt) REVERT: N 372 ARG cc_start: 0.7917 (ptp90) cc_final: 0.7701 (ptp90) REVERT: R 17 VAL cc_start: 0.8346 (t) cc_final: 0.8126 (m) REVERT: R 50 LYS cc_start: 0.8384 (tptt) cc_final: 0.8011 (tptp) REVERT: R 62 ARG cc_start: 0.8165 (ptt180) cc_final: 0.7710 (ptp90) REVERT: R 69 TYR cc_start: 0.7534 (m-80) cc_final: 0.7304 (m-80) REVERT: R 72 GLU cc_start: 0.7318 (pt0) cc_final: 0.7061 (pt0) REVERT: R 78 ASN cc_start: 0.7896 (t0) cc_final: 0.7527 (t0) REVERT: R 84 LYS cc_start: 0.8293 (ttmm) cc_final: 0.8049 (ttmm) REVERT: R 87 HIS cc_start: 0.8027 (t-90) cc_final: 0.7734 (t-90) REVERT: R 95 ARG cc_start: 0.7736 (mtm-85) cc_final: 0.7379 (mtm180) REVERT: R 105 LEU cc_start: 0.8198 (mt) cc_final: 0.7846 (mm) REVERT: R 115 ASN cc_start: 0.7872 (t0) cc_final: 0.7605 (t0) REVERT: R 118 LYS cc_start: 0.8037 (tptm) cc_final: 0.7522 (tptm) REVERT: R 121 GLN cc_start: 0.8058 (tm-30) cc_final: 0.7533 (tm-30) REVERT: R 133 TYR cc_start: 0.7558 (t80) cc_final: 0.7338 (t80) REVERT: R 136 ILE cc_start: 0.8597 (mp) cc_final: 0.8282 (mm) REVERT: R 155 SER cc_start: 0.6283 (t) cc_final: 0.5994 (p) REVERT: R 176 MET cc_start: 0.6604 (mtp) cc_final: 0.6285 (mtp) REVERT: R 191 LYS cc_start: 0.8445 (mtpt) cc_final: 0.8161 (mtpt) REVERT: R 198 TYR cc_start: 0.7769 (m-80) cc_final: 0.7537 (m-80) REVERT: R 206 ARG cc_start: 0.7507 (ttp-110) cc_final: 0.7250 (ttp-110) REVERT: R 218 TYR cc_start: 0.7826 (p90) cc_final: 0.7507 (p90) REVERT: R 223 PHE cc_start: 0.8066 (t80) cc_final: 0.7851 (t80) REVERT: R 225 ASN cc_start: 0.8230 (t0) cc_final: 0.8003 (t0) REVERT: R 240 TYR cc_start: 0.7808 (t80) cc_final: 0.7263 (t80) REVERT: R 241 GLU cc_start: 0.7732 (pm20) cc_final: 0.7362 (pm20) REVERT: R 265 SER cc_start: 0.8339 (p) cc_final: 0.8054 (p) REVERT: R 275 HIS cc_start: 0.8549 (p90) cc_final: 0.8035 (p-80) REVERT: R 276 GLU cc_start: 0.8240 (tt0) cc_final: 0.7989 (tt0) REVERT: R 291 LYS cc_start: 0.8740 (tttm) cc_final: 0.8501 (tttm) REVERT: R 293 LEU cc_start: 0.8036 (mt) cc_final: 0.7656 (mt) REVERT: R 297 ASN cc_start: 0.6941 (m-40) cc_final: 0.6343 (m-40) REVERT: R 299 MET cc_start: 0.6782 (mmm) cc_final: 0.6338 (mmm) REVERT: R 315 LYS cc_start: 0.8671 (tmmt) cc_final: 0.8355 (ptmm) REVERT: R 316 GLU cc_start: 0.8136 (tp30) cc_final: 0.7641 (tp30) REVERT: R 326 LYS cc_start: 0.7893 (ptpp) cc_final: 0.7484 (ptpp) REVERT: R 328 LYS cc_start: 0.8449 (mmtt) cc_final: 0.7974 (mmtt) REVERT: R 330 ILE cc_start: 0.8310 (mm) cc_final: 0.7836 (tt) REVERT: R 334 GLU cc_start: 0.8582 (mp0) cc_final: 0.8080 (mp0) REVERT: R 349 LEU cc_start: 0.8862 (OUTLIER) cc_final: 0.8521 (mt) REVERT: R 353 GLN cc_start: 0.7314 (mp10) cc_final: 0.6991 (mp10) REVERT: R 359 LYS cc_start: 0.8276 (ttmm) cc_final: 0.7841 (ttmm) REVERT: R 361 GLU cc_start: 0.7634 (pt0) cc_final: 0.7307 (pt0) REVERT: S 18 LYS cc_start: 0.7926 (mtmm) cc_final: 0.7567 (mtmm) REVERT: S 24 ASP cc_start: 0.7381 (t0) cc_final: 0.6984 (t0) REVERT: S 30 VAL cc_start: 0.8155 (OUTLIER) cc_final: 0.7822 (p) REVERT: S 31 PHE cc_start: 0.7715 (p90) cc_final: 0.7041 (p90) REVERT: S 44 MET cc_start: 0.6744 (mmt) cc_final: 0.6407 (mmt) REVERT: S 72 GLU cc_start: 0.7490 (pt0) cc_final: 0.7162 (pt0) REVERT: S 78 ASN cc_start: 0.7640 (t0) cc_final: 0.6905 (t0) REVERT: S 81 ASP cc_start: 0.7546 (m-30) cc_final: 0.7077 (m-30) REVERT: S 83 GLU cc_start: 0.7800 (mt-10) cc_final: 0.7454 (mt-10) REVERT: S 91 TYR cc_start: 0.8246 (m-80) cc_final: 0.7703 (m-80) REVERT: S 113 LYS cc_start: 0.8207 (mttm) cc_final: 0.7750 (mttm) REVERT: S 118 LYS cc_start: 0.8234 (tptm) cc_final: 0.7986 (tptm) REVERT: S 121 GLN cc_start: 0.7675 (tm-30) cc_final: 0.7341 (tm-30) REVERT: S 137 GLN cc_start: 0.8143 (mm110) cc_final: 0.7867 (mm-40) REVERT: S 169 TYR cc_start: 0.7895 (m-80) cc_final: 0.7341 (m-80) REVERT: S 184 ASP cc_start: 0.7532 (m-30) cc_final: 0.7327 (m-30) REVERT: S 191 LYS cc_start: 0.8316 (mtpt) cc_final: 0.7651 (mtpp) REVERT: S 195 GLU cc_start: 0.7235 (mm-30) cc_final: 0.6759 (mm-30) REVERT: S 196 ARG cc_start: 0.7635 (mtt-85) cc_final: 0.7391 (mtt180) REVERT: S 210 ARG cc_start: 0.7904 (ttp-110) cc_final: 0.7659 (ttp80) REVERT: S 214 GLU cc_start: 0.7796 (pt0) cc_final: 0.7381 (pt0) REVERT: S 227 MET cc_start: 0.7166 (tmm) cc_final: 0.6805 (tmm) REVERT: S 253 GLU cc_start: 0.7160 (mp0) cc_final: 0.6686 (mp0) REVERT: S 259 GLU cc_start: 0.7664 (mm-30) cc_final: 0.7404 (mm-30) REVERT: S 263 GLN cc_start: 0.8085 (mm-40) cc_final: 0.7631 (mt0) REVERT: S 267 ILE cc_start: 0.8371 (pt) cc_final: 0.8012 (mm) REVERT: S 276 GLU cc_start: 0.7749 (tt0) cc_final: 0.7539 (tt0) REVERT: S 279 TYR cc_start: 0.8144 (t80) cc_final: 0.7675 (t80) REVERT: S 286 ASP cc_start: 0.7107 (OUTLIER) cc_final: 0.6907 (m-30) REVERT: S 287 ILE cc_start: 0.7953 (tt) cc_final: 0.7664 (mt) REVERT: S 290 ARG cc_start: 0.8339 (mtt-85) cc_final: 0.7785 (mmt90) REVERT: S 291 LYS cc_start: 0.8661 (tttm) cc_final: 0.8157 (ttmm) REVERT: S 297 ASN cc_start: 0.7133 (m-40) cc_final: 0.6750 (m-40) REVERT: S 315 LYS cc_start: 0.8776 (tmmt) cc_final: 0.8464 (ttpt) REVERT: S 316 GLU cc_start: 0.7706 (tp30) cc_final: 0.7485 (tp30) REVERT: S 317 ILE cc_start: 0.8784 (mt) cc_final: 0.8580 (tp) REVERT: S 337 TYR cc_start: 0.7265 (m-10) cc_final: 0.6727 (m-80) REVERT: S 346 LEU cc_start: 0.8564 (tp) cc_final: 0.8171 (tp) REVERT: S 349 LEU cc_start: 0.8584 (mp) cc_final: 0.8239 (mt) REVERT: S 360 GLN cc_start: 0.7242 (pp30) cc_final: 0.6789 (pp30) REVERT: U 31 PHE cc_start: 0.7883 (p90) cc_final: 0.7412 (p90) REVERT: U 51 ASP cc_start: 0.7722 (p0) cc_final: 0.7494 (p0) REVERT: U 62 ARG cc_start: 0.7899 (ptt180) cc_final: 0.7562 (ptp90) REVERT: U 67 LEU cc_start: 0.7983 (mt) cc_final: 0.7773 (mt) REVERT: U 84 LYS cc_start: 0.8303 (ttmm) cc_final: 0.7899 (ttmm) REVERT: U 93 GLU cc_start: 0.6936 (pt0) cc_final: 0.6048 (pt0) REVERT: U 117 GLU cc_start: 0.7585 (mt-10) cc_final: 0.7110 (mt-10) REVERT: U 118 LYS cc_start: 0.8018 (tptm) cc_final: 0.7189 (tptm) REVERT: U 121 GLN cc_start: 0.8192 (tm-30) cc_final: 0.7902 (tt0) REVERT: U 122 ILE cc_start: 0.8210 (tt) cc_final: 0.7935 (tt) REVERT: U 143 TYR cc_start: 0.7802 (m-80) cc_final: 0.6986 (m-80) REVERT: U 178 LEU cc_start: 0.7884 (OUTLIER) cc_final: 0.7679 (mm) REVERT: U 184 ASP cc_start: 0.7847 (m-30) cc_final: 0.7606 (m-30) REVERT: U 191 LYS cc_start: 0.8512 (mtpt) cc_final: 0.8287 (tttp) REVERT: U 196 ARG cc_start: 0.7596 (ttm-80) cc_final: 0.7356 (mtp85) REVERT: U 198 TYR cc_start: 0.7426 (m-80) cc_final: 0.7192 (m-80) REVERT: U 205 GLU cc_start: 0.7351 (mp0) cc_final: 0.6976 (mp0) REVERT: U 207 GLU cc_start: 0.7894 (mm-30) cc_final: 0.7573 (mm-30) REVERT: U 211 ASP cc_start: 0.7901 (m-30) cc_final: 0.7346 (m-30) REVERT: U 222 ASP cc_start: 0.7575 (t0) cc_final: 0.7350 (t0) REVERT: U 224 GLU cc_start: 0.8252 (tp30) cc_final: 0.7557 (tp30) REVERT: U 226 GLU cc_start: 0.7325 (tm-30) cc_final: 0.7118 (tm-30) REVERT: U 238 LYS cc_start: 0.8322 (mmtt) cc_final: 0.7802 (tppt) REVERT: U 250 ILE cc_start: 0.8193 (tt) cc_final: 0.7259 (pt) REVERT: U 259 GLU cc_start: 0.7785 (mm-30) cc_final: 0.6986 (tp30) REVERT: U 261 LEU cc_start: 0.8198 (OUTLIER) cc_final: 0.7945 (mp) REVERT: U 263 GLN cc_start: 0.7915 (mt0) cc_final: 0.7535 (mt0) REVERT: U 294 TYR cc_start: 0.8207 (m-10) cc_final: 0.7815 (m-80) REVERT: U 309 ILE cc_start: 0.8396 (tp) cc_final: 0.7959 (tt) REVERT: U 316 GLU cc_start: 0.7189 (tp30) cc_final: 0.6712 (mt-10) REVERT: U 320 LEU cc_start: 0.8682 (mt) cc_final: 0.8449 (mt) REVERT: U 335 ARG cc_start: 0.7598 (mtm-85) cc_final: 0.7190 (mtm-85) REVERT: U 340 TRP cc_start: 0.8128 (t60) cc_final: 0.7353 (t60) REVERT: U 359 LYS cc_start: 0.8146 (ttmm) cc_final: 0.7729 (ttmm) REVERT: W 61 LYS cc_start: 0.8472 (mtpp) cc_final: 0.8199 (mtpp) REVERT: W 83 GLU cc_start: 0.7605 (mt-10) cc_final: 0.7256 (mt-10) REVERT: W 96 VAL cc_start: 0.8338 (m) cc_final: 0.8122 (p) REVERT: W 110 LEU cc_start: 0.8180 (mp) cc_final: 0.7860 (tp) REVERT: W 115 ASN cc_start: 0.7352 (t0) cc_final: 0.7098 (t0) REVERT: W 116 ARG cc_start: 0.7762 (ttm110) cc_final: 0.7358 (ttp-170) REVERT: W 118 LYS cc_start: 0.8431 (tptm) cc_final: 0.7563 (tptm) REVERT: W 147 ARG cc_start: 0.7293 (ptm160) cc_final: 0.6972 (ptm160) REVERT: W 153 LEU cc_start: 0.7718 (mm) cc_final: 0.7441 (mm) REVERT: W 176 MET cc_start: 0.6646 (mtp) cc_final: 0.5885 (mtp) REVERT: W 183 ARG cc_start: 0.7503 (ttm170) cc_final: 0.7272 (tpp-160) REVERT: W 191 LYS cc_start: 0.8403 (mtpt) cc_final: 0.7761 (mtpt) REVERT: W 195 GLU cc_start: 0.7614 (mm-30) cc_final: 0.7194 (mm-30) REVERT: W 207 GLU cc_start: 0.7430 (tp30) cc_final: 0.7182 (tp30) REVERT: W 215 LYS cc_start: 0.8499 (mmtt) cc_final: 0.7958 (mmtt) REVERT: W 221 LEU cc_start: 0.8385 (tp) cc_final: 0.8159 (tp) REVERT: W 223 PHE cc_start: 0.8759 (t80) cc_final: 0.8513 (t80) REVERT: W 259 GLU cc_start: 0.7931 (mm-30) cc_final: 0.7063 (tp30) REVERT: W 260 THR cc_start: 0.8385 (m) cc_final: 0.7997 (p) REVERT: W 276 GLU cc_start: 0.7940 (tt0) cc_final: 0.7572 (tt0) REVERT: W 280 ASN cc_start: 0.8335 (m-40) cc_final: 0.8094 (m110) REVERT: W 281 SER cc_start: 0.8182 (t) cc_final: 0.7704 (m) REVERT: W 283 MET cc_start: 0.7786 (mmm) cc_final: 0.7544 (mmm) REVERT: W 290 ARG cc_start: 0.8225 (mtt90) cc_final: 0.7976 (mtt90) REVERT: W 292 ASP cc_start: 0.8068 (m-30) cc_final: 0.7823 (m-30) REVERT: W 293 LEU cc_start: 0.7959 (mt) cc_final: 0.7630 (mt) REVERT: W 312 ARG cc_start: 0.7743 (tpt170) cc_final: 0.7303 (tpt170) REVERT: W 315 LYS cc_start: 0.8173 (tmmt) cc_final: 0.7954 (tmmt) REVERT: W 334 GLU cc_start: 0.7839 (pm20) cc_final: 0.7636 (mp0) REVERT: W 345 ILE cc_start: 0.8753 (mt) cc_final: 0.8536 (mt) REVERT: W 354 GLN cc_start: 0.7991 (pm20) cc_final: 0.7773 (pm20) outliers start: 111 outliers final: 54 residues processed: 1448 average time/residue: 0.2300 time to fit residues: 504.5666 Evaluate side-chains 1450 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 70 poor density : 1380 time to evaluate : 1.133 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 529 VAL Chi-restraints excluded: chain B residue 538 MET Chi-restraints excluded: chain B residue 603 MET Chi-restraints excluded: chain B residue 604 GLU Chi-restraints excluded: chain A residue 529 VAL Chi-restraints excluded: chain A residue 624 LEU Chi-restraints excluded: chain C residue 529 VAL Chi-restraints excluded: chain C residue 538 MET Chi-restraints excluded: chain I residue 635 LEU Chi-restraints excluded: chain J residue 9 VAL Chi-restraints excluded: chain J residue 92 ASN Chi-restraints excluded: chain J residue 107 GLU Chi-restraints excluded: chain J residue 191 LYS Chi-restraints excluded: chain J residue 226 GLU Chi-restraints excluded: chain J residue 261 LEU Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 94 LEU Chi-restraints excluded: chain L residue 165 ILE Chi-restraints excluded: chain M residue 9 VAL Chi-restraints excluded: chain M residue 10 CYS Chi-restraints excluded: chain M residue 59 GLN Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain M residue 132 MET Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain M residue 152 VAL Chi-restraints excluded: chain M residue 153 LEU Chi-restraints excluded: chain M residue 162 ASN Chi-restraints excluded: chain M residue 191 LYS Chi-restraints excluded: chain M residue 219 VAL Chi-restraints excluded: chain M residue 324 THR Chi-restraints excluded: chain M residue 345 ILE Chi-restraints excluded: chain M residue 350 SER Chi-restraints excluded: chain M residue 358 THR Chi-restraints excluded: chain N residue 30 VAL Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain N residue 147 ARG Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 189 LEU Chi-restraints excluded: chain N residue 219 VAL Chi-restraints excluded: chain N residue 267 ILE Chi-restraints excluded: chain R residue 16 LEU Chi-restraints excluded: chain R residue 65 LEU Chi-restraints excluded: chain R residue 89 THR Chi-restraints excluded: chain R residue 126 THR Chi-restraints excluded: chain R residue 141 SER Chi-restraints excluded: chain R residue 183 ARG Chi-restraints excluded: chain R residue 325 MET Chi-restraints excluded: chain R residue 327 ILE Chi-restraints excluded: chain R residue 349 LEU Chi-restraints excluded: chain S residue 30 VAL Chi-restraints excluded: chain S residue 165 ILE Chi-restraints excluded: chain S residue 229 THR Chi-restraints excluded: chain S residue 236 LEU Chi-restraints excluded: chain S residue 269 MET Chi-restraints excluded: chain S residue 286 ASP Chi-restraints excluded: chain U residue 14 SER Chi-restraints excluded: chain U residue 33 SER Chi-restraints excluded: chain U residue 178 LEU Chi-restraints excluded: chain U residue 261 LEU Chi-restraints excluded: chain W residue 8 LEU Chi-restraints excluded: chain W residue 16 LEU Chi-restraints excluded: chain W residue 85 ILE Chi-restraints excluded: chain W residue 107 GLU Chi-restraints excluded: chain W residue 136 ILE Chi-restraints excluded: chain W residue 151 ILE Chi-restraints excluded: chain W residue 165 ILE Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain W residue 318 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 230 optimal weight: 6.9990 chunk 44 optimal weight: 9.9990 chunk 38 optimal weight: 8.9990 chunk 2 optimal weight: 3.9990 chunk 236 optimal weight: 1.9990 chunk 346 optimal weight: 1.9990 chunk 214 optimal weight: 20.0000 chunk 56 optimal weight: 2.9990 chunk 159 optimal weight: 4.9990 chunk 132 optimal weight: 4.9990 chunk 336 optimal weight: 0.6980 overall best weight: 2.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 522 GLN B 536 HIS A 539 HIS A 615 GLN I 534 ASN J 173 HIS L 41 GLN ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 173 HIS M 280 ASN N 59 GLN ** R 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 101 HIS R 296 ASN S 40 HIS S 246 GLN U 41 GLN U 111 ASN ** U 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 360 GLN ** W 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3644 r_free = 0.3644 target = 0.118011 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3381 r_free = 0.3381 target = 0.100182 restraints weight = 56013.598| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 47)----------------| | r_work = 0.3435 r_free = 0.3435 target = 0.103748 restraints weight = 25335.659| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3468 r_free = 0.3468 target = 0.105987 restraints weight = 14182.826| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 47)----------------| | r_work = 0.3489 r_free = 0.3489 target = 0.107446 restraints weight = 9227.146| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.3503 r_free = 0.3503 target = 0.108389 restraints weight = 6776.578| |-----------------------------------------------------------------------------| r_work (final): 0.3498 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7368 moved from start: 0.4152 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.159 28924 Z= 0.294 Angle : 0.792 20.006 39240 Z= 0.393 Chirality : 0.051 0.259 4380 Planarity : 0.005 0.062 5032 Dihedral : 7.235 117.147 4016 Min Nonbonded Distance : 1.771 Molprobity Statistics. All-atom Clashscore : 14.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.23 % Favored : 95.77 % Rotamer: Outliers : 4.48 % Allowed : 18.87 % Favored : 76.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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 aren not related in a simple way. whole: -1.10 (0.14), residues: 3568 helix: -0.74 (0.13), residues: 1420 sheet: -1.04 (0.25), residues: 456 loop : -0.44 (0.16), residues: 1692 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG A 551 TYR 0.037 0.002 TYR R 279 PHE 0.021 0.002 PHE L 255 TRP 0.068 0.003 TRP R 340 HIS 0.006 0.001 HIS U 173 Details of bonding type rmsd covalent geometry : bond 0.00599 (28924) covalent geometry : angle 0.79235 (39240) hydrogen bonds : bond 0.03934 ( 1120) hydrogen bonds : angle 5.62605 ( 2940) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1615 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 135 poor density : 1480 time to evaluate : 1.194 Fit side-chains TARDY: cannot create tardy model for: "LYS B 582 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LYS A 582 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "LYS C 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 535 MET cc_start: 0.7751 (ptp) cc_final: 0.7114 (ptp) REVERT: B 566 ARG cc_start: 0.7893 (pmt-80) cc_final: 0.7549 (pmt-80) REVERT: B 607 LYS cc_start: 0.8190 (ttpp) cc_final: 0.7922 (ttpp) REVERT: B 612 HIS cc_start: 0.8413 (m-70) cc_final: 0.7770 (m90) REVERT: B 615 GLN cc_start: 0.7346 (mp10) cc_final: 0.6371 (mp10) REVERT: B 619 LEU cc_start: 0.8199 (mt) cc_final: 0.7878 (mt) REVERT: B 624 LEU cc_start: 0.8317 (OUTLIER) cc_final: 0.7799 (pp) REVERT: B 625 GLN cc_start: 0.7612 (tm-30) cc_final: 0.6878 (tm-30) REVERT: A 603 MET cc_start: 0.7585 (tpt) cc_final: 0.7301 (tpt) REVERT: A 607 LYS cc_start: 0.8329 (ttpp) cc_final: 0.8082 (ttpp) REVERT: A 612 HIS cc_start: 0.8429 (m-70) cc_final: 0.8098 (m90) REVERT: C 526 LEU cc_start: 0.8391 (mt) cc_final: 0.8140 (mt) REVERT: C 615 GLN cc_start: 0.7179 (mp10) cc_final: 0.6570 (mp10) REVERT: C 643 LEU cc_start: 0.7550 (mt) cc_final: 0.7215 (mt) REVERT: C 647 LEU cc_start: 0.8292 (mm) cc_final: 0.7889 (mm) REVERT: I 615 GLN cc_start: 0.7572 (mp10) cc_final: 0.7186 (mp10) REVERT: I 646 VAL cc_start: 0.8590 (t) cc_final: 0.8367 (p) REVERT: I 647 LEU cc_start: 0.8404 (mm) cc_final: 0.8077 (mm) REVERT: J 31 PHE cc_start: 0.8091 (p90) cc_final: 0.7785 (p90) REVERT: J 61 LYS cc_start: 0.8668 (mtpp) cc_final: 0.8387 (mtpp) REVERT: J 78 ASN cc_start: 0.7546 (t0) cc_final: 0.7252 (t0) REVERT: J 92 ASN cc_start: 0.8200 (OUTLIER) cc_final: 0.7814 (t0) REVERT: J 94 LEU cc_start: 0.8566 (mm) cc_final: 0.8353 (mm) REVERT: J 117 GLU cc_start: 0.7957 (mt-10) cc_final: 0.7447 (mm-30) REVERT: J 121 GLN cc_start: 0.8357 (tm-30) cc_final: 0.8000 (tm-30) REVERT: J 122 ILE cc_start: 0.8575 (tt) cc_final: 0.8043 (tp) REVERT: J 134 VAL cc_start: 0.8763 (t) cc_final: 0.8350 (p) REVERT: J 136 ILE cc_start: 0.8673 (mp) cc_final: 0.8279 (tp) REVERT: J 143 TYR cc_start: 0.7730 (m-80) cc_final: 0.7358 (m-80) REVERT: J 161 HIS cc_start: 0.8307 (p-80) cc_final: 0.8063 (p-80) REVERT: J 165 ILE cc_start: 0.8430 (tt) cc_final: 0.8161 (mt) REVERT: J 166 TYR cc_start: 0.8040 (t80) cc_final: 0.7317 (t80) REVERT: J 183 ARG cc_start: 0.7680 (ttm110) cc_final: 0.7042 (tpp80) REVERT: J 187 ASP cc_start: 0.7285 (m-30) cc_final: 0.6778 (m-30) REVERT: J 191 LYS cc_start: 0.8386 (OUTLIER) cc_final: 0.8050 (ttpt) REVERT: J 199 SER cc_start: 0.8378 (t) cc_final: 0.8079 (p) REVERT: J 207 GLU cc_start: 0.6929 (tp30) cc_final: 0.6648 (tp30) REVERT: J 213 LYS cc_start: 0.8427 (ttpt) cc_final: 0.8105 (ttpt) REVERT: J 221 LEU cc_start: 0.8702 (tp) cc_final: 0.8389 (tt) REVERT: J 226 GLU cc_start: 0.7299 (OUTLIER) cc_final: 0.6370 (tm-30) REVERT: J 238 LYS cc_start: 0.8408 (mmmm) cc_final: 0.7990 (mtmm) REVERT: J 255 PHE cc_start: 0.7571 (p90) cc_final: 0.6892 (p90) REVERT: J 259 GLU cc_start: 0.7806 (mm-30) cc_final: 0.6571 (mm-30) REVERT: J 263 GLN cc_start: 0.8233 (mp10) cc_final: 0.6907 (mp10) REVERT: J 279 TYR cc_start: 0.8205 (t80) cc_final: 0.7176 (t80) REVERT: J 283 MET cc_start: 0.7602 (mmp) cc_final: 0.7295 (mmm) REVERT: J 290 ARG cc_start: 0.7898 (mtt90) cc_final: 0.7677 (mtt180) REVERT: J 291 LYS cc_start: 0.8521 (tttm) cc_final: 0.8043 (mptt) REVERT: J 292 ASP cc_start: 0.8111 (m-30) cc_final: 0.7731 (m-30) REVERT: J 293 LEU cc_start: 0.8029 (mt) cc_final: 0.7734 (mm) REVERT: J 294 TYR cc_start: 0.8152 (m-10) cc_final: 0.7726 (m-80) REVERT: J 299 MET cc_start: 0.7132 (mmm) cc_final: 0.6921 (mpp) REVERT: J 313 MET cc_start: 0.7986 (mmm) cc_final: 0.7600 (mmm) REVERT: J 315 LYS cc_start: 0.8893 (tttp) cc_final: 0.8675 (ptmm) REVERT: J 316 GLU cc_start: 0.8096 (tp30) cc_final: 0.7604 (tp30) REVERT: J 323 SER cc_start: 0.7915 (p) cc_final: 0.7607 (m) REVERT: J 326 LYS cc_start: 0.8411 (mmtm) cc_final: 0.8201 (mmtm) REVERT: J 328 LYS cc_start: 0.7754 (mmtt) cc_final: 0.7308 (mmtt) REVERT: J 346 LEU cc_start: 0.8783 (tp) cc_final: 0.8518 (tp) REVERT: L 16 LEU cc_start: 0.8004 (mp) cc_final: 0.7664 (mt) REVERT: L 31 PHE cc_start: 0.8354 (p90) cc_final: 0.7895 (p90) REVERT: L 34 ILE cc_start: 0.8458 (mt) cc_final: 0.7808 (tp) REVERT: L 39 ARG cc_start: 0.7515 (OUTLIER) cc_final: 0.6960 (ptp90) REVERT: L 61 LYS cc_start: 0.8280 (mtpp) cc_final: 0.7955 (mtpp) REVERT: L 76 ILE cc_start: 0.8538 (mt) cc_final: 0.7936 (mm) REVERT: L 79 TRP cc_start: 0.8738 (m100) cc_final: 0.8233 (m100) REVERT: L 82 MET cc_start: 0.7996 (tpt) cc_final: 0.7541 (tpt) REVERT: L 84 LYS cc_start: 0.8429 (ttmm) cc_final: 0.8090 (mtpp) REVERT: L 88 HIS cc_start: 0.8547 (t-90) cc_final: 0.8045 (t-90) REVERT: L 89 THR cc_start: 0.8646 (p) cc_final: 0.8439 (p) REVERT: L 92 ASN cc_start: 0.7667 (m110) cc_final: 0.7038 (m110) REVERT: L 94 LEU cc_start: 0.8724 (OUTLIER) cc_final: 0.8324 (mt) REVERT: L 100 GLU cc_start: 0.7761 (mp0) cc_final: 0.7326 (mp0) REVERT: L 113 LYS cc_start: 0.8164 (mttm) cc_final: 0.7772 (mmmm) REVERT: L 119 MET cc_start: 0.7801 (ttm) cc_final: 0.7477 (ttp) REVERT: L 134 VAL cc_start: 0.8425 (t) cc_final: 0.8138 (m) REVERT: L 162 ASN cc_start: 0.7640 (m-40) cc_final: 0.7132 (m-40) REVERT: L 176 MET cc_start: 0.6699 (mtp) cc_final: 0.6282 (mtp) REVERT: L 177 ARG cc_start: 0.8064 (OUTLIER) cc_final: 0.7723 (ptt180) REVERT: L 191 LYS cc_start: 0.8438 (mtpt) cc_final: 0.8161 (mtpp) REVERT: L 192 ILE cc_start: 0.8766 (pt) cc_final: 0.8383 (tp) REVERT: L 211 ASP cc_start: 0.7968 (m-30) cc_final: 0.7475 (m-30) REVERT: L 222 ASP cc_start: 0.7745 (t0) cc_final: 0.7515 (t0) REVERT: L 224 GLU cc_start: 0.8154 (mm-30) cc_final: 0.7864 (mm-30) REVERT: L 227 MET cc_start: 0.8082 (mmm) cc_final: 0.7622 (mmm) REVERT: L 238 LYS cc_start: 0.8509 (mttp) cc_final: 0.8135 (mttm) REVERT: L 259 GLU cc_start: 0.7389 (mm-30) cc_final: 0.7076 (mm-30) REVERT: L 263 GLN cc_start: 0.7956 (mp10) cc_final: 0.7167 (mp10) REVERT: L 276 GLU cc_start: 0.7515 (tt0) cc_final: 0.7026 (tt0) REVERT: L 279 TYR cc_start: 0.8217 (t80) cc_final: 0.7919 (t80) REVERT: L 280 ASN cc_start: 0.8284 (m-40) cc_final: 0.7527 (m110) REVERT: L 283 MET cc_start: 0.7599 (mmm) cc_final: 0.7119 (mmm) REVERT: L 288 ASP cc_start: 0.7874 (m-30) cc_final: 0.7582 (m-30) REVERT: L 289 ILE cc_start: 0.8488 (mp) cc_final: 0.8202 (pt) REVERT: L 291 LYS cc_start: 0.8650 (tttm) cc_final: 0.8240 (mtpp) REVERT: L 306 TYR cc_start: 0.8002 (m-10) cc_final: 0.7207 (m-80) REVERT: L 311 ASP cc_start: 0.7777 (m-30) cc_final: 0.7574 (m-30) REVERT: L 312 ARG cc_start: 0.8176 (tpt170) cc_final: 0.7857 (ttt-90) REVERT: L 314 GLN cc_start: 0.8295 (tt0) cc_final: 0.7818 (tt0) REVERT: L 316 GLU cc_start: 0.7806 (tp30) cc_final: 0.7362 (tp30) REVERT: L 328 LYS cc_start: 0.8044 (mmtt) cc_final: 0.7606 (mtpp) REVERT: L 329 ILE cc_start: 0.8174 (mm) cc_final: 0.7894 (mm) REVERT: L 337 TYR cc_start: 0.8014 (m-10) cc_final: 0.7660 (m-10) REVERT: L 371 HIS cc_start: 0.7906 (m-70) cc_final: 0.7683 (m-70) REVERT: L 373 LYS cc_start: 0.7738 (mmtm) cc_final: 0.7477 (mmtt) REVERT: M 18 LYS cc_start: 0.8325 (mtmm) cc_final: 0.7950 (mttp) REVERT: M 37 ARG cc_start: 0.8308 (mmt90) cc_final: 0.7571 (mpt180) REVERT: M 39 ARG cc_start: 0.7501 (ptm-80) cc_final: 0.7164 (ttp80) REVERT: M 44 MET cc_start: 0.7751 (mmm) cc_final: 0.7357 (mmm) REVERT: M 54 VAL cc_start: 0.8454 (m) cc_final: 0.8071 (p) REVERT: M 61 LYS cc_start: 0.8517 (mtpp) cc_final: 0.8294 (mtpp) REVERT: M 62 ARG cc_start: 0.8451 (ttp-110) cc_final: 0.8111 (ptp-170) REVERT: M 66 THR cc_start: 0.8143 (t) cc_final: 0.7922 (t) REVERT: M 67 LEU cc_start: 0.8122 (mt) cc_final: 0.7846 (mm) REVERT: M 68 LYS cc_start: 0.8109 (ptpp) cc_final: 0.7828 (ptpp) REVERT: M 76 ILE cc_start: 0.8251 (mt) cc_final: 0.7345 (tp) REVERT: M 79 TRP cc_start: 0.8280 (m100) cc_final: 0.7227 (m100) REVERT: M 82 MET cc_start: 0.7901 (tpt) cc_final: 0.7473 (mmm) REVERT: M 85 ILE cc_start: 0.8904 (tt) cc_final: 0.8658 (tt) REVERT: M 100 GLU cc_start: 0.6957 (tm-30) cc_final: 0.6203 (tm-30) REVERT: M 101 HIS cc_start: 0.8290 (m90) cc_final: 0.7883 (m90) REVERT: M 115 ASN cc_start: 0.7864 (t0) cc_final: 0.7497 (t0) REVERT: M 117 GLU cc_start: 0.7942 (mt-10) cc_final: 0.7545 (mt-10) REVERT: M 121 GLN cc_start: 0.8039 (tm-30) cc_final: 0.6934 (tm-30) REVERT: M 122 ILE cc_start: 0.8370 (tt) cc_final: 0.7837 (tp) REVERT: M 125 GLU cc_start: 0.6996 (mp0) cc_final: 0.6694 (mp0) REVERT: M 128 ASN cc_start: 0.7856 (m-40) cc_final: 0.6975 (p0) REVERT: M 134 VAL cc_start: 0.8199 (t) cc_final: 0.7979 (p) REVERT: M 152 VAL cc_start: 0.8659 (OUTLIER) cc_final: 0.8270 (t) REVERT: M 157 ASP cc_start: 0.7454 (t70) cc_final: 0.6912 (t0) REVERT: M 165 ILE cc_start: 0.8288 (pt) cc_final: 0.7957 (pt) REVERT: M 175 ILE cc_start: 0.8750 (mt) cc_final: 0.8467 (mt) REVERT: M 187 ASP cc_start: 0.7904 (m-30) cc_final: 0.7658 (m-30) REVERT: M 198 TYR cc_start: 0.8231 (m-80) cc_final: 0.8000 (m-80) REVERT: M 199 SER cc_start: 0.8745 (t) cc_final: 0.8436 (p) REVERT: M 214 GLU cc_start: 0.8015 (pt0) cc_final: 0.7687 (pt0) REVERT: M 224 GLU cc_start: 0.7910 (mm-30) cc_final: 0.7584 (mm-30) REVERT: M 226 GLU cc_start: 0.7856 (tm-30) cc_final: 0.6998 (tm-30) REVERT: M 252 ASN cc_start: 0.8585 (p0) cc_final: 0.7803 (p0) REVERT: M 256 ARG cc_start: 0.8158 (ttm-80) cc_final: 0.7829 (ttp-110) REVERT: M 280 ASN cc_start: 0.7773 (m110) cc_final: 0.7513 (m110) REVERT: M 283 MET cc_start: 0.7665 (mmm) cc_final: 0.6886 (mmm) REVERT: M 284 LYS cc_start: 0.8372 (mttm) cc_final: 0.7970 (ttmt) REVERT: M 288 ASP cc_start: 0.7401 (t0) cc_final: 0.6998 (t0) REVERT: M 290 ARG cc_start: 0.8098 (mtt90) cc_final: 0.7820 (mtt90) REVERT: M 305 MET cc_start: 0.7734 (mmm) cc_final: 0.7292 (mmm) REVERT: M 328 LYS cc_start: 0.7783 (mmtt) cc_final: 0.7498 (mmtp) REVERT: M 335 ARG cc_start: 0.7858 (mtm-85) cc_final: 0.7579 (mtm-85) REVERT: M 341 ILE cc_start: 0.8756 (mt) cc_final: 0.8479 (mm) REVERT: M 346 LEU cc_start: 0.8510 (tp) cc_final: 0.8134 (tt) REVERT: M 352 PHE cc_start: 0.7527 (t80) cc_final: 0.7160 (t80) REVERT: M 356 TRP cc_start: 0.7601 (m100) cc_final: 0.7020 (m100) REVERT: N 16 LEU cc_start: 0.7536 (mt) cc_final: 0.7183 (tp) REVERT: N 18 LYS cc_start: 0.7799 (mtmm) cc_final: 0.7471 (mtmm) REVERT: N 31 PHE cc_start: 0.7808 (p90) cc_final: 0.7440 (p90) REVERT: N 34 ILE cc_start: 0.8529 (mt) cc_final: 0.8154 (tp) REVERT: N 53 TYR cc_start: 0.7734 (m-80) cc_final: 0.7218 (m-80) REVERT: N 57 GLU cc_start: 0.7944 (pt0) cc_final: 0.7517 (pt0) REVERT: N 61 LYS cc_start: 0.8814 (mtmt) cc_final: 0.8574 (mtmt) REVERT: N 66 THR cc_start: 0.7942 (OUTLIER) cc_final: 0.7608 (p) REVERT: N 69 TYR cc_start: 0.8689 (m-80) cc_final: 0.7965 (m-80) REVERT: N 78 ASN cc_start: 0.8225 (t0) cc_final: 0.7888 (t0) REVERT: N 79 TRP cc_start: 0.8290 (m100) cc_final: 0.7985 (m100) REVERT: N 85 ILE cc_start: 0.9017 (tt) cc_final: 0.8767 (tt) REVERT: N 92 ASN cc_start: 0.6977 (m110) cc_final: 0.6447 (m110) REVERT: N 93 GLU cc_start: 0.7151 (pt0) cc_final: 0.6661 (pt0) REVERT: N 95 ARG cc_start: 0.7731 (mtt90) cc_final: 0.7471 (ptp90) REVERT: N 100 GLU cc_start: 0.7427 (tm-30) cc_final: 0.6988 (tm-30) REVERT: N 107 GLU cc_start: 0.7188 (pt0) cc_final: 0.6865 (pt0) REVERT: N 111 ASN cc_start: 0.7880 (p0) cc_final: 0.7128 (p0) REVERT: N 116 ARG cc_start: 0.7912 (ttm170) cc_final: 0.7361 (mtm-85) REVERT: N 117 GLU cc_start: 0.7994 (mt-10) cc_final: 0.7616 (mt-10) REVERT: N 123 MET cc_start: 0.7832 (tpt) cc_final: 0.7300 (tpt) REVERT: N 136 ILE cc_start: 0.8748 (mp) cc_final: 0.8332 (mm) REVERT: N 139 VAL cc_start: 0.8521 (OUTLIER) cc_final: 0.8300 (p) REVERT: N 147 ARG cc_start: 0.7916 (ttm170) cc_final: 0.7590 (ptp90) REVERT: N 167 GLU cc_start: 0.7620 (pt0) cc_final: 0.7358 (pt0) REVERT: N 169 TYR cc_start: 0.7413 (m-80) cc_final: 0.7177 (m-80) REVERT: N 175 ILE cc_start: 0.8808 (mt) cc_final: 0.8500 (tt) REVERT: N 183 ARG cc_start: 0.7572 (mmm-85) cc_final: 0.7214 (mmm-85) REVERT: N 189 LEU cc_start: 0.8696 (OUTLIER) cc_final: 0.8419 (tp) REVERT: N 191 LYS cc_start: 0.8245 (mtpt) cc_final: 0.7427 (mtpt) REVERT: N 195 GLU cc_start: 0.7559 (mm-30) cc_final: 0.7064 (mm-30) REVERT: N 206 ARG cc_start: 0.7861 (ttm-80) cc_final: 0.7554 (ttp80) REVERT: N 207 GLU cc_start: 0.7382 (tp30) cc_final: 0.6945 (tp30) REVERT: N 213 LYS cc_start: 0.8642 (ttpt) cc_final: 0.8343 (ttpt) REVERT: N 227 MET cc_start: 0.7719 (mmm) cc_final: 0.7478 (mmm) REVERT: N 253 GLU cc_start: 0.7779 (mp0) cc_final: 0.7446 (mp0) REVERT: N 263 GLN cc_start: 0.7908 (mp10) cc_final: 0.6964 (mt0) REVERT: N 266 PHE cc_start: 0.8278 (m-10) cc_final: 0.7920 (m-10) REVERT: N 275 HIS cc_start: 0.8237 (p90) cc_final: 0.7875 (p90) REVERT: N 276 GLU cc_start: 0.7805 (tt0) cc_final: 0.7349 (tt0) REVERT: N 292 ASP cc_start: 0.8198 (m-30) cc_final: 0.7868 (m-30) REVERT: N 296 ASN cc_start: 0.8355 (m110) cc_final: 0.8040 (m110) REVERT: N 313 MET cc_start: 0.8117 (mmm) cc_final: 0.7846 (tpp) REVERT: N 316 GLU cc_start: 0.8039 (tp30) cc_final: 0.6725 (tp30) REVERT: N 334 GLU cc_start: 0.8170 (mp0) cc_final: 0.7892 (mp0) REVERT: N 338 SER cc_start: 0.8392 (p) cc_final: 0.8128 (m) REVERT: N 345 ILE cc_start: 0.8845 (mt) cc_final: 0.8637 (tt) REVERT: N 349 LEU cc_start: 0.8501 (OUTLIER) cc_final: 0.8036 (mt) REVERT: N 358 THR cc_start: 0.8060 (p) cc_final: 0.7288 (t) REVERT: N 361 GLU cc_start: 0.7858 (pt0) cc_final: 0.7480 (pt0) REVERT: N 369 ILE cc_start: 0.8703 (tp) cc_final: 0.8379 (tp) REVERT: N 372 ARG cc_start: 0.8025 (ptp90) cc_final: 0.7676 (mtm-85) REVERT: R 50 LYS cc_start: 0.8449 (tptt) cc_final: 0.7992 (tptp) REVERT: R 59 GLN cc_start: 0.7912 (tp40) cc_final: 0.7646 (tp-100) REVERT: R 68 LYS cc_start: 0.7500 (ptpp) cc_final: 0.7226 (ptpp) REVERT: R 78 ASN cc_start: 0.7952 (t0) cc_final: 0.7671 (t0) REVERT: R 84 LYS cc_start: 0.8594 (ttmm) cc_final: 0.8350 (ttmm) REVERT: R 87 HIS cc_start: 0.8188 (t-90) cc_final: 0.7970 (t-90) REVERT: R 105 LEU cc_start: 0.8252 (mt) cc_final: 0.7906 (mt) REVERT: R 115 ASN cc_start: 0.8097 (t0) cc_final: 0.7734 (t0) REVERT: R 118 LYS cc_start: 0.8302 (tptm) cc_final: 0.7998 (tptm) REVERT: R 121 GLN cc_start: 0.8207 (tm-30) cc_final: 0.7766 (tm-30) REVERT: R 123 MET cc_start: 0.7975 (tpt) cc_final: 0.7704 (tpt) REVERT: R 127 PHE cc_start: 0.8273 (m-80) cc_final: 0.8041 (m-80) REVERT: R 133 TYR cc_start: 0.7706 (t80) cc_final: 0.7503 (t80) REVERT: R 139 VAL cc_start: 0.8503 (m) cc_final: 0.8167 (p) REVERT: R 155 SER cc_start: 0.6258 (t) cc_final: 0.5979 (p) REVERT: R 159 VAL cc_start: 0.8564 (p) cc_final: 0.7960 (t) REVERT: R 176 MET cc_start: 0.6623 (mtp) cc_final: 0.6309 (mtp) REVERT: R 177 ARG cc_start: 0.7245 (ttt-90) cc_final: 0.6963 (ttt-90) REVERT: R 191 LYS cc_start: 0.8607 (mtpt) cc_final: 0.8253 (mtpt) REVERT: R 192 ILE cc_start: 0.8717 (pt) cc_final: 0.8303 (mm) REVERT: R 198 TYR cc_start: 0.7857 (m-80) cc_final: 0.7543 (m-80) REVERT: R 205 GLU cc_start: 0.7509 (mp0) cc_final: 0.7198 (mp0) REVERT: R 206 ARG cc_start: 0.7846 (ttp-110) cc_final: 0.7567 (ttm110) REVERT: R 218 TYR cc_start: 0.7824 (p90) cc_final: 0.7572 (p90) REVERT: R 223 PHE cc_start: 0.8140 (t80) cc_final: 0.7679 (t80) REVERT: R 224 GLU cc_start: 0.7901 (mm-30) cc_final: 0.7443 (mm-30) REVERT: R 225 ASN cc_start: 0.8725 (t0) cc_final: 0.8494 (t0) REVERT: R 226 GLU cc_start: 0.7531 (tm-30) cc_final: 0.7140 (tm-30) REVERT: R 227 MET cc_start: 0.7798 (mtp) cc_final: 0.7598 (mtp) REVERT: R 240 TYR cc_start: 0.7875 (t80) cc_final: 0.7501 (t80) REVERT: R 241 GLU cc_start: 0.7792 (pm20) cc_final: 0.7388 (pm20) REVERT: R 248 ILE cc_start: 0.8523 (pt) cc_final: 0.8307 (pt) REVERT: R 255 PHE cc_start: 0.6842 (p90) cc_final: 0.6341 (p90) REVERT: R 265 SER cc_start: 0.8443 (p) cc_final: 0.8168 (p) REVERT: R 275 HIS cc_start: 0.8586 (p90) cc_final: 0.7765 (p-80) REVERT: R 278 THR cc_start: 0.8384 (m) cc_final: 0.7977 (p) REVERT: R 281 SER cc_start: 0.8620 (t) cc_final: 0.8366 (p) REVERT: R 293 LEU cc_start: 0.8182 (mt) cc_final: 0.7952 (mt) REVERT: R 297 ASN cc_start: 0.7096 (m-40) cc_final: 0.6623 (m-40) REVERT: R 315 LYS cc_start: 0.8733 (tmmt) cc_final: 0.8436 (ptmm) REVERT: R 316 GLU cc_start: 0.8212 (tp30) cc_final: 0.7665 (tp30) REVERT: R 328 LYS cc_start: 0.8537 (mmtt) cc_final: 0.7955 (mmtt) REVERT: R 330 ILE cc_start: 0.8286 (mm) cc_final: 0.7978 (mt) REVERT: R 345 ILE cc_start: 0.8571 (mm) cc_final: 0.8169 (tp) REVERT: R 349 LEU cc_start: 0.8872 (OUTLIER) cc_final: 0.8203 (mp) REVERT: R 353 GLN cc_start: 0.7498 (mp10) cc_final: 0.7215 (mp10) REVERT: R 359 LYS cc_start: 0.8457 (ttmm) cc_final: 0.8245 (ttmm) REVERT: R 361 GLU cc_start: 0.7999 (pt0) cc_final: 0.7773 (pt0) REVERT: S 24 ASP cc_start: 0.7467 (t0) cc_final: 0.7028 (t0) REVERT: S 44 MET cc_start: 0.7033 (mmt) cc_final: 0.6817 (mmt) REVERT: S 72 GLU cc_start: 0.7477 (pt0) cc_final: 0.7250 (pt0) REVERT: S 78 ASN cc_start: 0.7617 (t0) cc_final: 0.6773 (t0) REVERT: S 81 ASP cc_start: 0.7852 (m-30) cc_final: 0.7278 (m-30) REVERT: S 83 GLU cc_start: 0.8093 (mt-10) cc_final: 0.7683 (mt-10) REVERT: S 113 LYS cc_start: 0.8184 (mttm) cc_final: 0.7799 (mttm) REVERT: S 116 ARG cc_start: 0.7410 (OUTLIER) cc_final: 0.6746 (ttm110) REVERT: S 118 LYS cc_start: 0.8320 (tptm) cc_final: 0.8032 (tptm) REVERT: S 121 GLN cc_start: 0.7933 (tm-30) cc_final: 0.7006 (tm-30) REVERT: S 125 GLU cc_start: 0.6917 (mp0) cc_final: 0.6138 (mp0) REVERT: S 137 GLN cc_start: 0.8074 (mm110) cc_final: 0.7848 (mm-40) REVERT: S 139 VAL cc_start: 0.8674 (m) cc_final: 0.8409 (p) REVERT: S 142 LEU cc_start: 0.8403 (OUTLIER) cc_final: 0.8187 (tp) REVERT: S 169 TYR cc_start: 0.7932 (m-80) cc_final: 0.7469 (m-80) REVERT: S 184 ASP cc_start: 0.7636 (m-30) cc_final: 0.7308 (m-30) REVERT: S 191 LYS cc_start: 0.8476 (mtpt) cc_final: 0.7754 (mtpp) REVERT: S 195 GLU cc_start: 0.7361 (mm-30) cc_final: 0.6894 (mm-30) REVERT: S 207 GLU cc_start: 0.7113 (tp30) cc_final: 0.6479 (tp30) REVERT: S 214 GLU cc_start: 0.7923 (pt0) cc_final: 0.7438 (pt0) REVERT: S 225 ASN cc_start: 0.8416 (t0) cc_final: 0.8139 (m-40) REVERT: S 255 PHE cc_start: 0.8512 (p90) cc_final: 0.7935 (p90) REVERT: S 259 GLU cc_start: 0.7617 (mm-30) cc_final: 0.7357 (mm-30) REVERT: S 263 GLN cc_start: 0.8216 (mm-40) cc_final: 0.7602 (mt0) REVERT: S 267 ILE cc_start: 0.8393 (pt) cc_final: 0.8110 (mm) REVERT: S 292 ASP cc_start: 0.7942 (m-30) cc_final: 0.7689 (m-30) REVERT: S 296 ASN cc_start: 0.8497 (m-40) cc_final: 0.8220 (m-40) REVERT: S 297 ASN cc_start: 0.7296 (m-40) cc_final: 0.6871 (m-40) REVERT: S 313 MET cc_start: 0.8052 (tpp) cc_final: 0.7789 (mmm) REVERT: S 316 GLU cc_start: 0.7785 (tp30) cc_final: 0.7484 (tp30) REVERT: S 317 ILE cc_start: 0.8830 (mt) cc_final: 0.8570 (tp) REVERT: S 337 TYR cc_start: 0.7369 (m-10) cc_final: 0.6956 (m-10) REVERT: S 346 LEU cc_start: 0.8452 (tp) cc_final: 0.7854 (tt) REVERT: S 349 LEU cc_start: 0.8640 (OUTLIER) cc_final: 0.8161 (mt) REVERT: S 356 TRP cc_start: 0.7728 (m100) cc_final: 0.7049 (m100) REVERT: S 360 GLN cc_start: 0.7336 (pp30) cc_final: 0.6889 (pp30) REVERT: U 12 ASN cc_start: 0.8033 (m-40) cc_final: 0.7742 (m-40) REVERT: U 31 PHE cc_start: 0.8201 (p90) cc_final: 0.7784 (p90) REVERT: U 51 ASP cc_start: 0.8045 (p0) cc_final: 0.7750 (p0) REVERT: U 62 ARG cc_start: 0.8049 (ptt180) cc_final: 0.7717 (ptp90) REVERT: U 67 LEU cc_start: 0.8026 (mt) cc_final: 0.7706 (mt) REVERT: U 78 ASN cc_start: 0.7151 (t0) cc_final: 0.6794 (t0) REVERT: U 90 PHE cc_start: 0.8618 (m-80) cc_final: 0.8284 (m-10) REVERT: U 93 GLU cc_start: 0.7316 (pt0) cc_final: 0.6627 (pt0) REVERT: U 117 GLU cc_start: 0.7733 (mt-10) cc_final: 0.7325 (mt-10) REVERT: U 118 LYS cc_start: 0.8188 (tptm) cc_final: 0.7392 (tptm) REVERT: U 121 GLN cc_start: 0.8397 (tm-30) cc_final: 0.8136 (tt0) REVERT: U 122 ILE cc_start: 0.8459 (tt) cc_final: 0.8196 (tt) REVERT: U 134 VAL cc_start: 0.8256 (t) cc_final: 0.7920 (m) REVERT: U 137 GLN cc_start: 0.8123 (mm110) cc_final: 0.7482 (mm-40) REVERT: U 143 TYR cc_start: 0.8212 (m-80) cc_final: 0.7609 (m-80) REVERT: U 154 ASP cc_start: 0.7456 (t0) cc_final: 0.7066 (t0) REVERT: U 167 GLU cc_start: 0.7500 (pt0) cc_final: 0.7193 (pm20) REVERT: U 171 LEU cc_start: 0.8397 (mm) cc_final: 0.8169 (mp) REVERT: U 184 ASP cc_start: 0.7935 (m-30) cc_final: 0.7594 (m-30) REVERT: U 191 LYS cc_start: 0.8538 (mtpt) cc_final: 0.8267 (tttp) REVERT: U 205 GLU cc_start: 0.7375 (mp0) cc_final: 0.7068 (mp0) REVERT: U 222 ASP cc_start: 0.7615 (t0) cc_final: 0.7357 (t0) REVERT: U 226 GLU cc_start: 0.7360 (tm-30) cc_final: 0.6927 (tm-30) REVERT: U 227 MET cc_start: 0.7569 (tmm) cc_final: 0.6952 (tmm) REVERT: U 236 LEU cc_start: 0.8654 (tp) cc_final: 0.8410 (tp) REVERT: U 240 TYR cc_start: 0.8231 (t80) cc_final: 0.7814 (t80) REVERT: U 259 GLU cc_start: 0.8061 (mm-30) cc_final: 0.7456 (tp30) REVERT: U 265 SER cc_start: 0.8547 (p) cc_final: 0.8273 (p) REVERT: U 277 THR cc_start: 0.7903 (p) cc_final: 0.7684 (m) REVERT: U 284 LYS cc_start: 0.8137 (mttm) cc_final: 0.7841 (mttm) REVERT: U 294 TYR cc_start: 0.8177 (m-10) cc_final: 0.7659 (m-80) REVERT: U 309 ILE cc_start: 0.8585 (tp) cc_final: 0.8157 (tt) REVERT: U 315 LYS cc_start: 0.8132 (tmmt) cc_final: 0.7626 (tmmt) REVERT: U 316 GLU cc_start: 0.7475 (tp30) cc_final: 0.7085 (mt-10) REVERT: U 340 TRP cc_start: 0.8147 (t60) cc_final: 0.7484 (t60) REVERT: U 359 LYS cc_start: 0.8271 (ttmm) cc_final: 0.7882 (ttmm) REVERT: W 28 ARG cc_start: 0.8060 (tpp-160) cc_final: 0.7745 (mmm-85) REVERT: W 30 VAL cc_start: 0.8647 (p) cc_final: 0.8326 (m) REVERT: W 61 LYS cc_start: 0.8531 (mtpp) cc_final: 0.8206 (mtpp) REVERT: W 68 LYS cc_start: 0.8475 (mtmm) cc_final: 0.8103 (mtpp) REVERT: W 69 TYR cc_start: 0.8511 (m-80) cc_final: 0.7716 (m-80) REVERT: W 83 GLU cc_start: 0.7841 (mt-10) cc_final: 0.7527 (mt-10) REVERT: W 96 VAL cc_start: 0.8414 (m) cc_final: 0.8209 (p) REVERT: W 118 LYS cc_start: 0.8507 (tptm) cc_final: 0.7726 (tptm) REVERT: W 133 TYR cc_start: 0.6937 (t80) cc_final: 0.6569 (t80) REVERT: W 176 MET cc_start: 0.6694 (mtp) cc_final: 0.5941 (mtp) REVERT: W 183 ARG cc_start: 0.7597 (ttm170) cc_final: 0.7280 (tpp-160) REVERT: W 191 LYS cc_start: 0.8598 (mtpt) cc_final: 0.7881 (mtpt) REVERT: W 195 GLU cc_start: 0.7703 (mm-30) cc_final: 0.7313 (mm-30) REVERT: W 205 GLU cc_start: 0.8052 (mp0) cc_final: 0.6410 (mp0) REVERT: W 214 GLU cc_start: 0.7747 (pt0) cc_final: 0.7261 (pp20) REVERT: W 221 LEU cc_start: 0.8427 (tp) cc_final: 0.8173 (tp) REVERT: W 223 PHE cc_start: 0.8629 (t80) cc_final: 0.7950 (t80) REVERT: W 224 GLU cc_start: 0.7716 (mm-30) cc_final: 0.7189 (tp30) REVERT: W 226 GLU cc_start: 0.7606 (tt0) cc_final: 0.7087 (tm-30) REVERT: W 253 GLU cc_start: 0.8036 (mp0) cc_final: 0.7434 (mp0) REVERT: W 255 PHE cc_start: 0.8385 (p90) cc_final: 0.7783 (p90) REVERT: W 261 LEU cc_start: 0.8787 (OUTLIER) cc_final: 0.8513 (mm) REVERT: W 275 HIS cc_start: 0.8527 (p90) cc_final: 0.8127 (p90) REVERT: W 276 GLU cc_start: 0.8220 (tt0) cc_final: 0.7958 (tt0) REVERT: W 280 ASN cc_start: 0.8459 (m-40) cc_final: 0.8077 (m110) REVERT: W 281 SER cc_start: 0.8308 (t) cc_final: 0.7733 (m) REVERT: W 283 MET cc_start: 0.7908 (mmm) cc_final: 0.7701 (mmm) REVERT: W 290 ARG cc_start: 0.8396 (mtt90) cc_final: 0.8125 (mtt90) REVERT: W 292 ASP cc_start: 0.8261 (m-30) cc_final: 0.8041 (m-30) REVERT: W 293 LEU cc_start: 0.8152 (mt) cc_final: 0.7869 (mt) REVERT: W 305 MET cc_start: 0.7978 (mmm) cc_final: 0.7668 (mmm) REVERT: W 316 GLU cc_start: 0.7902 (tp30) cc_final: 0.7394 (mt-10) REVERT: W 335 ARG cc_start: 0.7152 (mtm-85) cc_final: 0.6603 (mtm-85) REVERT: W 336 LYS cc_start: 0.8165 (tttp) cc_final: 0.7740 (tttp) REVERT: W 345 ILE cc_start: 0.8788 (mt) cc_final: 0.8574 (mt) REVERT: W 354 GLN cc_start: 0.7907 (pm20) cc_final: 0.7665 (pm20) REVERT: W 372 ARG cc_start: 0.8136 (mtt90) cc_final: 0.7850 (mtt90) outliers start: 135 outliers final: 79 residues processed: 1515 average time/residue: 0.2284 time to fit residues: 524.2852 Evaluate side-chains 1546 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 96 poor density : 1450 time to evaluate : 1.125 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 529 VAL Chi-restraints excluded: chain B residue 538 MET Chi-restraints excluded: chain B residue 539 HIS Chi-restraints excluded: chain B residue 604 GLU Chi-restraints excluded: chain B residue 624 LEU Chi-restraints excluded: chain A residue 529 VAL Chi-restraints excluded: chain A residue 624 LEU Chi-restraints excluded: chain A residue 635 LEU Chi-restraints excluded: chain C residue 529 VAL Chi-restraints excluded: chain C residue 538 MET Chi-restraints excluded: chain C residue 547 LEU Chi-restraints excluded: chain J residue 9 VAL Chi-restraints excluded: chain J residue 43 VAL Chi-restraints excluded: chain J residue 92 ASN Chi-restraints excluded: chain J residue 107 GLU Chi-restraints excluded: chain J residue 115 ASN Chi-restraints excluded: chain J residue 191 LYS Chi-restraints excluded: chain J residue 226 GLU Chi-restraints excluded: chain J residue 239 SER Chi-restraints excluded: chain J residue 298 VAL Chi-restraints excluded: chain J residue 355 MET Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 80 ASP Chi-restraints excluded: chain L residue 94 LEU Chi-restraints excluded: chain L residue 121 GLN Chi-restraints excluded: chain L residue 177 ARG Chi-restraints excluded: chain L residue 269 MET Chi-restraints excluded: chain L residue 368 SER Chi-restraints excluded: chain M residue 9 VAL Chi-restraints excluded: chain M residue 10 CYS Chi-restraints excluded: chain M residue 59 GLN Chi-restraints excluded: chain M residue 94 LEU Chi-restraints excluded: chain M residue 132 MET Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain M residue 152 VAL Chi-restraints excluded: chain M residue 162 ASN Chi-restraints excluded: chain M residue 219 VAL Chi-restraints excluded: chain M residue 237 GLU Chi-restraints excluded: chain M residue 324 THR Chi-restraints excluded: chain M residue 350 SER Chi-restraints excluded: chain M residue 358 THR Chi-restraints excluded: chain N residue 30 VAL Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 185 LEU Chi-restraints excluded: chain N residue 186 THR Chi-restraints excluded: chain N residue 189 LEU Chi-restraints excluded: chain N residue 202 THR Chi-restraints excluded: chain N residue 219 VAL Chi-restraints excluded: chain N residue 241 GLU Chi-restraints excluded: chain N residue 267 ILE Chi-restraints excluded: chain N residue 349 LEU Chi-restraints excluded: chain N residue 351 THR Chi-restraints excluded: chain R residue 16 LEU Chi-restraints excluded: chain R residue 129 VAL Chi-restraints excluded: chain R residue 142 LEU Chi-restraints excluded: chain R residue 165 ILE Chi-restraints excluded: chain R residue 325 MET Chi-restraints excluded: chain R residue 327 ILE Chi-restraints excluded: chain R residue 349 LEU Chi-restraints excluded: chain R residue 370 VAL Chi-restraints excluded: chain S residue 30 VAL Chi-restraints excluded: chain S residue 94 LEU Chi-restraints excluded: chain S residue 116 ARG Chi-restraints excluded: chain S residue 142 LEU Chi-restraints excluded: chain S residue 165 ILE Chi-restraints excluded: chain S residue 189 LEU Chi-restraints excluded: chain S residue 199 SER Chi-restraints excluded: chain S residue 205 GLU Chi-restraints excluded: chain S residue 229 THR Chi-restraints excluded: chain S residue 260 THR Chi-restraints excluded: chain S residue 269 MET Chi-restraints excluded: chain S residue 324 THR Chi-restraints excluded: chain S residue 349 LEU Chi-restraints excluded: chain U residue 14 SER Chi-restraints excluded: chain U residue 159 VAL Chi-restraints excluded: chain U residue 202 THR Chi-restraints excluded: chain U residue 212 ILE Chi-restraints excluded: chain U residue 326 LYS Chi-restraints excluded: chain W residue 8 LEU Chi-restraints excluded: chain W residue 16 LEU Chi-restraints excluded: chain W residue 65 LEU Chi-restraints excluded: chain W residue 72 GLU Chi-restraints excluded: chain W residue 123 MET Chi-restraints excluded: chain W residue 129 VAL Chi-restraints excluded: chain W residue 136 ILE Chi-restraints excluded: chain W residue 151 ILE Chi-restraints excluded: chain W residue 165 ILE Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain W residue 225 ASN Chi-restraints excluded: chain W residue 261 LEU Chi-restraints excluded: chain W residue 303 THR Chi-restraints excluded: chain W residue 318 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 19 optimal weight: 0.6980 chunk 45 optimal weight: 3.9990 chunk 9 optimal weight: 0.7980 chunk 230 optimal weight: 2.9990 chunk 286 optimal weight: 5.9990 chunk 130 optimal weight: 0.8980 chunk 307 optimal weight: 2.9990 chunk 162 optimal weight: 0.9990 chunk 56 optimal weight: 9.9990 chunk 148 optimal weight: 2.9990 chunk 47 optimal weight: 3.9990 overall best weight: 1.2784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 523 ASN A 536 HIS A 539 HIS A 615 GLN ** L 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 173 HIS ** N 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 59 GLN R 173 HIS S 41 GLN ** S 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 280 ASN U 115 ASN U 360 GLN W 115 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3651 r_free = 0.3651 target = 0.118740 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3396 r_free = 0.3396 target = 0.101301 restraints weight = 56155.633| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3449 r_free = 0.3449 target = 0.104819 restraints weight = 25727.995| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 47)----------------| | r_work = 0.3481 r_free = 0.3481 target = 0.106991 restraints weight = 14418.596| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3501 r_free = 0.3501 target = 0.108382 restraints weight = 9411.464| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 41)----------------| | r_work = 0.3514 r_free = 0.3514 target = 0.109280 restraints weight = 6949.564| |-----------------------------------------------------------------------------| r_work (final): 0.3506 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7336 moved from start: 0.4550 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.099 28924 Z= 0.178 Angle : 0.725 14.802 39240 Z= 0.350 Chirality : 0.048 0.210 4380 Planarity : 0.004 0.045 5032 Dihedral : 6.889 108.257 4016 Min Nonbonded Distance : 1.823 Molprobity Statistics. All-atom Clashscore : 12.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.26 % Favored : 95.74 % Rotamer: Outliers : 4.84 % Allowed : 21.02 % Favored : 74.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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 aren not related in a simple way. whole: -0.89 (0.14), residues: 3568 helix: -0.52 (0.13), residues: 1460 sheet: -0.98 (0.24), residues: 456 loop : -0.34 (0.16), residues: 1652 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG A 628 TYR 0.034 0.002 TYR R 279 PHE 0.021 0.002 PHE U 352 TRP 0.080 0.002 TRP R 340 HIS 0.009 0.001 HIS R 101 Details of bonding type rmsd covalent geometry : bond 0.00384 (28924) covalent geometry : angle 0.72481 (39240) hydrogen bonds : bond 0.03381 ( 1120) hydrogen bonds : angle 5.31006 ( 2940) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1603 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 146 poor density : 1457 time to evaluate : 1.153 Fit side-chains TARDY: cannot create tardy model for: "LYS B 582 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LYS A 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LYS C 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 535 MET cc_start: 0.7773 (ptp) cc_final: 0.7392 (ptp) REVERT: B 606 LEU cc_start: 0.8179 (tp) cc_final: 0.7935 (tp) REVERT: B 612 HIS cc_start: 0.8432 (m-70) cc_final: 0.8007 (m90) REVERT: B 615 GLN cc_start: 0.7305 (mp10) cc_final: 0.6286 (mp10) REVERT: B 619 LEU cc_start: 0.8216 (mt) cc_final: 0.7898 (mt) REVERT: B 624 LEU cc_start: 0.8314 (OUTLIER) cc_final: 0.7720 (pp) REVERT: A 547 LEU cc_start: 0.7863 (OUTLIER) cc_final: 0.7592 (mp) REVERT: A 566 ARG cc_start: 0.7280 (OUTLIER) cc_final: 0.7024 (pmt-80) REVERT: A 603 MET cc_start: 0.7457 (tpt) cc_final: 0.7210 (tpt) REVERT: A 607 LYS cc_start: 0.8335 (ttpp) cc_final: 0.7919 (ttpp) REVERT: A 612 HIS cc_start: 0.8369 (m-70) cc_final: 0.8050 (m90) REVERT: A 621 GLU cc_start: 0.7958 (tt0) cc_final: 0.7706 (tt0) REVERT: C 526 LEU cc_start: 0.8391 (mt) cc_final: 0.8137 (mt) REVERT: C 615 GLN cc_start: 0.7102 (mp10) cc_final: 0.6490 (mp10) REVERT: C 643 LEU cc_start: 0.7527 (mt) cc_final: 0.7202 (mt) REVERT: C 647 LEU cc_start: 0.8260 (mm) cc_final: 0.7885 (mm) REVERT: I 539 HIS cc_start: 0.6043 (OUTLIER) cc_final: 0.5631 (m90) REVERT: I 615 GLN cc_start: 0.7562 (mp10) cc_final: 0.7244 (mp10) REVERT: I 646 VAL cc_start: 0.8560 (t) cc_final: 0.8340 (p) REVERT: I 647 LEU cc_start: 0.8391 (mm) cc_final: 0.8070 (mm) REVERT: J 31 PHE cc_start: 0.8008 (p90) cc_final: 0.7778 (p90) REVERT: J 61 LYS cc_start: 0.8628 (mtpp) cc_final: 0.8211 (mtpp) REVERT: J 78 ASN cc_start: 0.7490 (t0) cc_final: 0.6905 (t0) REVERT: J 117 GLU cc_start: 0.7745 (mt-10) cc_final: 0.7240 (mm-30) REVERT: J 121 GLN cc_start: 0.8347 (tm-30) cc_final: 0.7970 (tm-30) REVERT: J 122 ILE cc_start: 0.8575 (tt) cc_final: 0.8081 (tp) REVERT: J 134 VAL cc_start: 0.8800 (t) cc_final: 0.8441 (p) REVERT: J 136 ILE cc_start: 0.8735 (mp) cc_final: 0.8341 (tp) REVERT: J 143 TYR cc_start: 0.7739 (m-80) cc_final: 0.7321 (m-80) REVERT: J 165 ILE cc_start: 0.8422 (OUTLIER) cc_final: 0.8094 (mt) REVERT: J 166 TYR cc_start: 0.7931 (t80) cc_final: 0.7273 (t80) REVERT: J 183 ARG cc_start: 0.7632 (ttm110) cc_final: 0.6954 (tpp80) REVERT: J 187 ASP cc_start: 0.7212 (m-30) cc_final: 0.6745 (m-30) REVERT: J 191 LYS cc_start: 0.8326 (OUTLIER) cc_final: 0.8046 (ttpt) REVERT: J 199 SER cc_start: 0.8403 (t) cc_final: 0.8098 (p) REVERT: J 213 LYS cc_start: 0.8364 (ttpt) cc_final: 0.8037 (ttpt) REVERT: J 221 LEU cc_start: 0.8669 (tp) cc_final: 0.8369 (tt) REVERT: J 223 PHE cc_start: 0.8569 (t80) cc_final: 0.8326 (t80) REVERT: J 226 GLU cc_start: 0.7189 (OUTLIER) cc_final: 0.6140 (tm-30) REVERT: J 238 LYS cc_start: 0.8416 (mmmm) cc_final: 0.8007 (mtmm) REVERT: J 255 PHE cc_start: 0.7512 (p90) cc_final: 0.6561 (p90) REVERT: J 259 GLU cc_start: 0.7654 (mm-30) cc_final: 0.6519 (mm-30) REVERT: J 263 GLN cc_start: 0.8259 (mp10) cc_final: 0.6884 (mp10) REVERT: J 279 TYR cc_start: 0.8198 (t80) cc_final: 0.7332 (t80) REVERT: J 283 MET cc_start: 0.7388 (mmp) cc_final: 0.7027 (mmm) REVERT: J 290 ARG cc_start: 0.7838 (mtt90) cc_final: 0.7477 (mtt-85) REVERT: J 291 LYS cc_start: 0.8446 (tttm) cc_final: 0.7939 (mptt) REVERT: J 292 ASP cc_start: 0.8020 (m-30) cc_final: 0.7696 (m-30) REVERT: J 294 TYR cc_start: 0.8122 (m-10) cc_final: 0.7745 (m-80) REVERT: J 299 MET cc_start: 0.7004 (mmm) cc_final: 0.6765 (mpp) REVERT: J 303 THR cc_start: 0.7765 (m) cc_final: 0.7536 (p) REVERT: J 315 LYS cc_start: 0.8857 (tttp) cc_final: 0.8652 (ptmm) REVERT: J 316 GLU cc_start: 0.8101 (tp30) cc_final: 0.7651 (tp30) REVERT: J 323 SER cc_start: 0.7926 (p) cc_final: 0.7668 (m) REVERT: J 326 LYS cc_start: 0.8426 (mmtm) cc_final: 0.8217 (mmtm) REVERT: J 328 LYS cc_start: 0.7666 (mmtt) cc_final: 0.7249 (mmtt) REVERT: J 346 LEU cc_start: 0.8805 (tp) cc_final: 0.8564 (tp) REVERT: L 33 SER cc_start: 0.8612 (t) cc_final: 0.8401 (t) REVERT: L 34 ILE cc_start: 0.8486 (mt) cc_final: 0.8005 (tp) REVERT: L 39 ARG cc_start: 0.7421 (OUTLIER) cc_final: 0.6856 (ptp90) REVERT: L 57 GLU cc_start: 0.7715 (pm20) cc_final: 0.7337 (pm20) REVERT: L 61 LYS cc_start: 0.8254 (mtpp) cc_final: 0.7859 (mtpp) REVERT: L 76 ILE cc_start: 0.8583 (mt) cc_final: 0.7968 (mm) REVERT: L 79 TRP cc_start: 0.8733 (m100) cc_final: 0.8255 (m100) REVERT: L 82 MET cc_start: 0.7838 (tpt) cc_final: 0.7356 (tpt) REVERT: L 83 GLU cc_start: 0.8036 (mt-10) cc_final: 0.7802 (mt-10) REVERT: L 84 LYS cc_start: 0.8411 (ttmm) cc_final: 0.8060 (mtpp) REVERT: L 88 HIS cc_start: 0.8549 (t-90) cc_final: 0.7943 (t-90) REVERT: L 92 ASN cc_start: 0.7673 (m110) cc_final: 0.7059 (m110) REVERT: L 99 GLU cc_start: 0.7775 (pm20) cc_final: 0.7396 (pm20) REVERT: L 100 GLU cc_start: 0.7846 (mp0) cc_final: 0.6933 (mp0) REVERT: L 113 LYS cc_start: 0.8177 (mttm) cc_final: 0.7674 (mmmm) REVERT: L 119 MET cc_start: 0.7727 (ttm) cc_final: 0.7426 (ttp) REVERT: L 162 ASN cc_start: 0.7576 (m-40) cc_final: 0.7118 (m-40) REVERT: L 176 MET cc_start: 0.6706 (mtp) cc_final: 0.6260 (mtp) REVERT: L 191 LYS cc_start: 0.8484 (mtpt) cc_final: 0.8170 (mtpp) REVERT: L 192 ILE cc_start: 0.8689 (pt) cc_final: 0.8332 (tp) REVERT: L 207 GLU cc_start: 0.7782 (tp30) cc_final: 0.7539 (tp30) REVERT: L 209 VAL cc_start: 0.8227 (t) cc_final: 0.7977 (p) REVERT: L 211 ASP cc_start: 0.7911 (m-30) cc_final: 0.7594 (m-30) REVERT: L 222 ASP cc_start: 0.7738 (t0) cc_final: 0.7507 (t0) REVERT: L 227 MET cc_start: 0.8130 (mmm) cc_final: 0.7852 (mmm) REVERT: L 238 LYS cc_start: 0.8478 (mttp) cc_final: 0.8152 (mttm) REVERT: L 263 GLN cc_start: 0.8014 (mp10) cc_final: 0.7705 (mp10) REVERT: L 276 GLU cc_start: 0.7473 (tt0) cc_final: 0.6984 (tt0) REVERT: L 280 ASN cc_start: 0.8289 (m-40) cc_final: 0.7571 (m110) REVERT: L 289 ILE cc_start: 0.8453 (mt) cc_final: 0.8143 (pt) REVERT: L 291 LYS cc_start: 0.8775 (tttm) cc_final: 0.8353 (tttp) REVERT: L 306 TYR cc_start: 0.7956 (m-10) cc_final: 0.7169 (m-80) REVERT: L 314 GLN cc_start: 0.8305 (tt0) cc_final: 0.7869 (tt0) REVERT: L 316 GLU cc_start: 0.7677 (tp30) cc_final: 0.7415 (tp30) REVERT: L 328 LYS cc_start: 0.8079 (mmtt) cc_final: 0.7606 (mtpp) REVERT: L 329 ILE cc_start: 0.8204 (mm) cc_final: 0.7883 (mm) REVERT: L 334 GLU cc_start: 0.7707 (mp0) cc_final: 0.7484 (mp0) REVERT: L 337 TYR cc_start: 0.8032 (m-10) cc_final: 0.7648 (m-10) REVERT: L 340 TRP cc_start: 0.8069 (t60) cc_final: 0.7398 (t60) REVERT: L 373 LYS cc_start: 0.7712 (mmtm) cc_final: 0.7448 (mmtt) REVERT: M 17 VAL cc_start: 0.8825 (m) cc_final: 0.8471 (p) REVERT: M 18 LYS cc_start: 0.8301 (mtmm) cc_final: 0.7992 (mttp) REVERT: M 37 ARG cc_start: 0.8408 (mmt90) cc_final: 0.7789 (mpt180) REVERT: M 39 ARG cc_start: 0.7538 (ptm-80) cc_final: 0.7117 (ttp80) REVERT: M 44 MET cc_start: 0.7681 (mmm) cc_final: 0.7266 (mmm) REVERT: M 50 LYS cc_start: 0.8094 (tptt) cc_final: 0.7814 (tptt) REVERT: M 54 VAL cc_start: 0.8401 (m) cc_final: 0.8049 (p) REVERT: M 61 LYS cc_start: 0.8542 (mtpp) cc_final: 0.8170 (mtmm) REVERT: M 62 ARG cc_start: 0.8391 (ttp-110) cc_final: 0.8112 (ttp-110) REVERT: M 66 THR cc_start: 0.8220 (OUTLIER) cc_final: 0.7972 (t) REVERT: M 67 LEU cc_start: 0.8071 (mt) cc_final: 0.7733 (mm) REVERT: M 68 LYS cc_start: 0.8111 (ptpp) cc_final: 0.7823 (ptpp) REVERT: M 79 TRP cc_start: 0.8122 (m100) cc_final: 0.7237 (m100) REVERT: M 82 MET cc_start: 0.7834 (tpt) cc_final: 0.7474 (tpp) REVERT: M 85 ILE cc_start: 0.8831 (tt) cc_final: 0.8412 (tp) REVERT: M 99 GLU cc_start: 0.7495 (mp0) cc_final: 0.7266 (mp0) REVERT: M 100 GLU cc_start: 0.6904 (tm-30) cc_final: 0.6060 (tm-30) REVERT: M 101 HIS cc_start: 0.8208 (m90) cc_final: 0.7750 (m90) REVERT: M 106 THR cc_start: 0.7895 (p) cc_final: 0.7655 (t) REVERT: M 115 ASN cc_start: 0.7787 (t0) cc_final: 0.7574 (t0) REVERT: M 117 GLU cc_start: 0.7866 (mt-10) cc_final: 0.7501 (mt-10) REVERT: M 121 GLN cc_start: 0.7942 (tm-30) cc_final: 0.6690 (tm-30) REVERT: M 122 ILE cc_start: 0.8332 (tt) cc_final: 0.7768 (tp) REVERT: M 125 GLU cc_start: 0.6873 (mp0) cc_final: 0.6647 (mp0) REVERT: M 128 ASN cc_start: 0.7741 (m-40) cc_final: 0.6983 (m-40) REVERT: M 165 ILE cc_start: 0.7976 (pt) cc_final: 0.7772 (pt) REVERT: M 177 ARG cc_start: 0.8719 (ttt-90) cc_final: 0.8508 (ttt180) REVERT: M 187 ASP cc_start: 0.7780 (m-30) cc_final: 0.7538 (m-30) REVERT: M 199 SER cc_start: 0.8751 (t) cc_final: 0.8448 (p) REVERT: M 214 GLU cc_start: 0.7873 (pt0) cc_final: 0.7588 (pt0) REVERT: M 224 GLU cc_start: 0.7802 (mm-30) cc_final: 0.7448 (mm-30) REVERT: M 232 SER cc_start: 0.8351 (t) cc_final: 0.7983 (p) REVERT: M 252 ASN cc_start: 0.8582 (p0) cc_final: 0.7834 (p0) REVERT: M 256 ARG cc_start: 0.8067 (ttm-80) cc_final: 0.7826 (ttp-110) REVERT: M 280 ASN cc_start: 0.7657 (m110) cc_final: 0.7421 (m110) REVERT: M 284 LYS cc_start: 0.8339 (mttm) cc_final: 0.7981 (ttmt) REVERT: M 288 ASP cc_start: 0.7404 (t0) cc_final: 0.7046 (t0) REVERT: M 290 ARG cc_start: 0.8063 (mtt90) cc_final: 0.7789 (mtt180) REVERT: M 305 MET cc_start: 0.7670 (mmm) cc_final: 0.7231 (mmm) REVERT: M 315 LYS cc_start: 0.8522 (tmmt) cc_final: 0.8169 (ttmt) REVERT: M 328 LYS cc_start: 0.7740 (mmtt) cc_final: 0.7495 (mmtp) REVERT: M 335 ARG cc_start: 0.7878 (OUTLIER) cc_final: 0.7590 (mtm-85) REVERT: M 341 ILE cc_start: 0.8699 (mt) cc_final: 0.8464 (mm) REVERT: M 346 LEU cc_start: 0.8465 (tp) cc_final: 0.8109 (tt) REVERT: M 352 PHE cc_start: 0.7358 (t80) cc_final: 0.6982 (t80) REVERT: M 356 TRP cc_start: 0.7479 (m100) cc_final: 0.7090 (m100) REVERT: M 363 ASP cc_start: 0.7568 (p0) cc_final: 0.6857 (p0) REVERT: M 364 GLU cc_start: 0.7977 (pm20) cc_final: 0.7523 (pm20) REVERT: N 9 VAL cc_start: 0.7934 (m) cc_final: 0.7673 (p) REVERT: N 18 LYS cc_start: 0.7693 (mtmm) cc_final: 0.7459 (mtmm) REVERT: N 31 PHE cc_start: 0.7756 (p90) cc_final: 0.7371 (p90) REVERT: N 34 ILE cc_start: 0.8479 (mt) cc_final: 0.8141 (tp) REVERT: N 53 TYR cc_start: 0.7690 (m-80) cc_final: 0.7112 (m-80) REVERT: N 57 GLU cc_start: 0.7861 (pt0) cc_final: 0.7347 (pt0) REVERT: N 61 LYS cc_start: 0.8831 (mtmt) cc_final: 0.8549 (mtmt) REVERT: N 66 THR cc_start: 0.8041 (OUTLIER) cc_final: 0.7675 (p) REVERT: N 69 TYR cc_start: 0.8657 (m-80) cc_final: 0.8121 (m-80) REVERT: N 78 ASN cc_start: 0.8205 (t0) cc_final: 0.7733 (t0) REVERT: N 92 ASN cc_start: 0.6886 (m110) cc_final: 0.6547 (m110) REVERT: N 93 GLU cc_start: 0.7091 (pt0) cc_final: 0.6588 (pt0) REVERT: N 95 ARG cc_start: 0.7717 (mtt90) cc_final: 0.7403 (ptp90) REVERT: N 100 GLU cc_start: 0.7369 (tm-30) cc_final: 0.6987 (tm-30) REVERT: N 105 LEU cc_start: 0.8522 (mt) cc_final: 0.8253 (mt) REVERT: N 107 GLU cc_start: 0.7165 (pt0) cc_final: 0.6795 (pt0) REVERT: N 111 ASN cc_start: 0.7818 (p0) cc_final: 0.7422 (p0) REVERT: N 116 ARG cc_start: 0.7926 (ttm110) cc_final: 0.7253 (mtm-85) REVERT: N 117 GLU cc_start: 0.8008 (mt-10) cc_final: 0.7564 (mt-10) REVERT: N 118 LYS cc_start: 0.8312 (tptm) cc_final: 0.7498 (tptm) REVERT: N 123 MET cc_start: 0.7776 (tpt) cc_final: 0.7320 (tpt) REVERT: N 147 ARG cc_start: 0.7929 (ttm170) cc_final: 0.7677 (ptp90) REVERT: N 167 GLU cc_start: 0.7506 (pt0) cc_final: 0.7183 (pt0) REVERT: N 169 TYR cc_start: 0.7389 (m-80) cc_final: 0.7094 (m-80) REVERT: N 175 ILE cc_start: 0.8876 (mt) cc_final: 0.8417 (tt) REVERT: N 183 ARG cc_start: 0.7523 (mmm-85) cc_final: 0.7228 (mmm-85) REVERT: N 189 LEU cc_start: 0.8649 (OUTLIER) cc_final: 0.8407 (tp) REVERT: N 191 LYS cc_start: 0.8275 (mtpt) cc_final: 0.7461 (mtpt) REVERT: N 195 GLU cc_start: 0.7436 (mm-30) cc_final: 0.7068 (mm-30) REVERT: N 206 ARG cc_start: 0.7826 (ttm-80) cc_final: 0.7475 (ttp80) REVERT: N 207 GLU cc_start: 0.7432 (tp30) cc_final: 0.6880 (tp30) REVERT: N 213 LYS cc_start: 0.8593 (ttpt) cc_final: 0.8265 (ttpt) REVERT: N 225 ASN cc_start: 0.8580 (t0) cc_final: 0.8369 (t0) REVERT: N 253 GLU cc_start: 0.7768 (mp0) cc_final: 0.7501 (mp0) REVERT: N 263 GLN cc_start: 0.7880 (mp10) cc_final: 0.6921 (mt0) REVERT: N 266 PHE cc_start: 0.8250 (m-10) cc_final: 0.7891 (m-10) REVERT: N 275 HIS cc_start: 0.8192 (p90) cc_final: 0.7887 (p90) REVERT: N 276 GLU cc_start: 0.7664 (tt0) cc_final: 0.7179 (tt0) REVERT: N 292 ASP cc_start: 0.8142 (m-30) cc_final: 0.7479 (m-30) REVERT: N 296 ASN cc_start: 0.8282 (m110) cc_final: 0.7917 (m110) REVERT: N 313 MET cc_start: 0.8128 (mmm) cc_final: 0.7809 (tpp) REVERT: N 316 GLU cc_start: 0.8021 (tp30) cc_final: 0.6879 (tp30) REVERT: N 334 GLU cc_start: 0.8154 (mp0) cc_final: 0.7852 (mp0) REVERT: N 338 SER cc_start: 0.8307 (p) cc_final: 0.7952 (m) REVERT: N 345 ILE cc_start: 0.8864 (mt) cc_final: 0.8651 (tt) REVERT: N 349 LEU cc_start: 0.8485 (OUTLIER) cc_final: 0.8064 (mt) REVERT: N 358 THR cc_start: 0.8024 (p) cc_final: 0.7270 (t) REVERT: N 361 GLU cc_start: 0.7841 (pt0) cc_final: 0.7506 (pt0) REVERT: N 369 ILE cc_start: 0.8739 (tp) cc_final: 0.8424 (tp) REVERT: N 372 ARG cc_start: 0.7975 (ptp90) cc_final: 0.7700 (mtm-85) REVERT: R 44 MET cc_start: 0.5747 (pmm) cc_final: 0.5518 (ptp) REVERT: R 50 LYS cc_start: 0.8425 (tptt) cc_final: 0.7942 (tptt) REVERT: R 92 ASN cc_start: 0.7845 (m110) cc_final: 0.7408 (m110) REVERT: R 93 GLU cc_start: 0.7198 (mp0) cc_final: 0.6902 (mp0) REVERT: R 105 LEU cc_start: 0.8263 (mt) cc_final: 0.7883 (mt) REVERT: R 115 ASN cc_start: 0.8028 (t0) cc_final: 0.7620 (t0) REVERT: R 118 LYS cc_start: 0.8239 (tptm) cc_final: 0.7893 (tptm) REVERT: R 121 GLN cc_start: 0.8163 (tm-30) cc_final: 0.7701 (tm-30) REVERT: R 127 PHE cc_start: 0.8115 (m-80) cc_final: 0.7880 (m-80) REVERT: R 159 VAL cc_start: 0.8465 (p) cc_final: 0.8008 (t) REVERT: R 176 MET cc_start: 0.6562 (mtp) cc_final: 0.6282 (mtp) REVERT: R 183 ARG cc_start: 0.7595 (OUTLIER) cc_final: 0.7381 (mtt180) REVERT: R 191 LYS cc_start: 0.8589 (mtpt) cc_final: 0.8216 (mtpt) REVERT: R 192 ILE cc_start: 0.8727 (pt) cc_final: 0.8200 (mm) REVERT: R 198 TYR cc_start: 0.7782 (m-80) cc_final: 0.7479 (m-80) REVERT: R 205 GLU cc_start: 0.7378 (mp0) cc_final: 0.7097 (mp0) REVERT: R 206 ARG cc_start: 0.7732 (ttp-110) cc_final: 0.7499 (ttm110) REVERT: R 218 TYR cc_start: 0.7729 (p90) cc_final: 0.7448 (p90) REVERT: R 223 PHE cc_start: 0.8174 (t80) cc_final: 0.7660 (t80) REVERT: R 224 GLU cc_start: 0.7856 (mm-30) cc_final: 0.7436 (mm-30) REVERT: R 225 ASN cc_start: 0.8726 (t0) cc_final: 0.8465 (t0) REVERT: R 226 GLU cc_start: 0.7406 (tm-30) cc_final: 0.6939 (tm-30) REVERT: R 240 TYR cc_start: 0.7634 (t80) cc_final: 0.7403 (t80) REVERT: R 241 GLU cc_start: 0.7668 (pm20) cc_final: 0.7293 (pm20) REVERT: R 255 PHE cc_start: 0.6918 (p90) cc_final: 0.6213 (p90) REVERT: R 259 GLU cc_start: 0.8027 (mm-30) cc_final: 0.7786 (mm-30) REVERT: R 265 SER cc_start: 0.8464 (p) cc_final: 0.8193 (p) REVERT: R 275 HIS cc_start: 0.8530 (p90) cc_final: 0.7581 (p90) REVERT: R 281 SER cc_start: 0.8626 (t) cc_final: 0.8412 (p) REVERT: R 293 LEU cc_start: 0.8215 (mt) cc_final: 0.7995 (mt) REVERT: R 297 ASN cc_start: 0.6937 (m-40) cc_final: 0.6495 (m-40) REVERT: R 315 LYS cc_start: 0.8683 (tmmt) cc_final: 0.8407 (ptmm) REVERT: R 316 GLU cc_start: 0.8179 (tp30) cc_final: 0.7716 (tp30) REVERT: R 330 ILE cc_start: 0.8241 (mm) cc_final: 0.7816 (tt) REVERT: R 345 ILE cc_start: 0.8565 (mm) cc_final: 0.8204 (tp) REVERT: R 349 LEU cc_start: 0.8925 (OUTLIER) cc_final: 0.8415 (mp) REVERT: R 353 GLN cc_start: 0.7480 (mp10) cc_final: 0.7256 (mp10) REVERT: R 359 LYS cc_start: 0.8331 (ttmm) cc_final: 0.8129 (ttmm) REVERT: R 361 GLU cc_start: 0.7924 (pt0) cc_final: 0.7698 (pt0) REVERT: S 24 ASP cc_start: 0.7313 (t0) cc_final: 0.6893 (t0) REVERT: S 78 ASN cc_start: 0.7734 (t0) cc_final: 0.6864 (t0) REVERT: S 81 ASP cc_start: 0.7794 (m-30) cc_final: 0.7170 (m-30) REVERT: S 83 GLU cc_start: 0.8053 (mt-10) cc_final: 0.7585 (mt-10) REVERT: S 85 ILE cc_start: 0.8811 (tt) cc_final: 0.8257 (pt) REVERT: S 91 TYR cc_start: 0.8259 (m-80) cc_final: 0.7777 (m-80) REVERT: S 107 GLU cc_start: 0.7489 (pt0) cc_final: 0.6672 (pt0) REVERT: S 113 LYS cc_start: 0.8169 (mttm) cc_final: 0.7740 (mttm) REVERT: S 116 ARG cc_start: 0.7359 (OUTLIER) cc_final: 0.6857 (ttm110) REVERT: S 125 GLU cc_start: 0.6939 (mp0) cc_final: 0.6146 (mp0) REVERT: S 137 GLN cc_start: 0.8012 (mm110) cc_final: 0.7774 (mm-40) REVERT: S 139 VAL cc_start: 0.8686 (m) cc_final: 0.8468 (p) REVERT: S 143 TYR cc_start: 0.8153 (m-80) cc_final: 0.7870 (m-80) REVERT: S 151 ILE cc_start: 0.8466 (OUTLIER) cc_final: 0.8260 (pt) REVERT: S 169 TYR cc_start: 0.7863 (m-80) cc_final: 0.7381 (m-80) REVERT: S 184 ASP cc_start: 0.7578 (m-30) cc_final: 0.7266 (m-30) REVERT: S 195 GLU cc_start: 0.7290 (mm-30) cc_final: 0.6819 (mm-30) REVERT: S 196 ARG cc_start: 0.7849 (mtt180) cc_final: 0.7594 (mtt180) REVERT: S 207 GLU cc_start: 0.7051 (tp30) cc_final: 0.6365 (tp30) REVERT: S 210 ARG cc_start: 0.8113 (ttp80) cc_final: 0.7634 (ttp-110) REVERT: S 214 GLU cc_start: 0.7847 (pt0) cc_final: 0.7385 (pt0) REVERT: S 225 ASN cc_start: 0.8357 (t0) cc_final: 0.8108 (t0) REVERT: S 226 GLU cc_start: 0.7474 (tm-30) cc_final: 0.7006 (tm-30) REVERT: S 247 VAL cc_start: 0.8460 (OUTLIER) cc_final: 0.8260 (t) REVERT: S 255 PHE cc_start: 0.8135 (p90) cc_final: 0.7357 (p90) REVERT: S 259 GLU cc_start: 0.7613 (mm-30) cc_final: 0.7378 (mm-30) REVERT: S 263 GLN cc_start: 0.8183 (mm-40) cc_final: 0.7755 (mt0) REVERT: S 284 LYS cc_start: 0.8313 (ttmm) cc_final: 0.8072 (ttmm) REVERT: S 286 ASP cc_start: 0.7142 (m-30) cc_final: 0.6815 (m-30) REVERT: S 297 ASN cc_start: 0.7351 (m-40) cc_final: 0.6954 (m-40) REVERT: S 313 MET cc_start: 0.7981 (tpp) cc_final: 0.7445 (mpp) REVERT: S 317 ILE cc_start: 0.8837 (mt) cc_final: 0.8500 (tp) REVERT: S 325 MET cc_start: 0.7022 (ppp) cc_final: 0.6741 (ppp) REVERT: S 337 TYR cc_start: 0.7263 (m-10) cc_final: 0.6791 (m-80) REVERT: S 346 LEU cc_start: 0.8484 (tp) cc_final: 0.7922 (tt) REVERT: S 349 LEU cc_start: 0.8631 (OUTLIER) cc_final: 0.8225 (mt) REVERT: S 356 TRP cc_start: 0.7696 (m100) cc_final: 0.6974 (m100) REVERT: S 360 GLN cc_start: 0.7311 (pp30) cc_final: 0.6957 (pp30) REVERT: S 372 ARG cc_start: 0.7707 (ptp90) cc_final: 0.7348 (mtm-85) REVERT: U 12 ASN cc_start: 0.8035 (m-40) cc_final: 0.7693 (m-40) REVERT: U 28 ARG cc_start: 0.7761 (tpp80) cc_final: 0.7226 (ttm170) REVERT: U 31 PHE cc_start: 0.8271 (p90) cc_final: 0.7820 (p90) REVERT: U 37 ARG cc_start: 0.8221 (mmm-85) cc_final: 0.7951 (mmt90) REVERT: U 51 ASP cc_start: 0.8069 (p0) cc_final: 0.7802 (p0) REVERT: U 62 ARG cc_start: 0.8099 (ptt180) cc_final: 0.7591 (ptp90) REVERT: U 65 LEU cc_start: 0.8491 (mp) cc_final: 0.8238 (mp) REVERT: U 67 LEU cc_start: 0.7955 (mt) cc_final: 0.7739 (mt) REVERT: U 72 GLU cc_start: 0.7451 (pt0) cc_final: 0.7150 (pt0) REVERT: U 77 THR cc_start: 0.7985 (m) cc_final: 0.7745 (p) REVERT: U 78 ASN cc_start: 0.7054 (t0) cc_final: 0.6667 (t0) REVERT: U 90 PHE cc_start: 0.8525 (m-80) cc_final: 0.8198 (m-80) REVERT: U 93 GLU cc_start: 0.7230 (pt0) cc_final: 0.6508 (pt0) REVERT: U 117 GLU cc_start: 0.7722 (mt-10) cc_final: 0.7273 (mt-10) REVERT: U 118 LYS cc_start: 0.8129 (tptm) cc_final: 0.7311 (tptm) REVERT: U 122 ILE cc_start: 0.8453 (tt) cc_final: 0.8190 (tt) REVERT: U 134 VAL cc_start: 0.8101 (t) cc_final: 0.7844 (m) REVERT: U 137 GLN cc_start: 0.8112 (mm110) cc_final: 0.7459 (mm-40) REVERT: U 140 LEU cc_start: 0.8306 (mt) cc_final: 0.8028 (mm) REVERT: U 143 TYR cc_start: 0.8266 (m-80) cc_final: 0.7314 (m-80) REVERT: U 154 ASP cc_start: 0.7572 (t0) cc_final: 0.7110 (t0) REVERT: U 171 LEU cc_start: 0.8353 (mm) cc_final: 0.8079 (mp) REVERT: U 184 ASP cc_start: 0.7860 (m-30) cc_final: 0.7564 (m-30) REVERT: U 191 LYS cc_start: 0.8517 (mtpt) cc_final: 0.8232 (tttp) REVERT: U 198 TYR cc_start: 0.7555 (m-80) cc_final: 0.7338 (m-80) REVERT: U 205 GLU cc_start: 0.7263 (mp0) cc_final: 0.6855 (mp0) REVERT: U 206 ARG cc_start: 0.8033 (ttp-110) cc_final: 0.7812 (ttm-80) REVERT: U 222 ASP cc_start: 0.7645 (t0) cc_final: 0.7420 (t0) REVERT: U 224 GLU cc_start: 0.8510 (tp30) cc_final: 0.8061 (tp30) REVERT: U 226 GLU cc_start: 0.7216 (tm-30) cc_final: 0.6698 (tm-30) REVERT: U 227 MET cc_start: 0.7728 (tmm) cc_final: 0.6685 (tmm) REVERT: U 236 LEU cc_start: 0.8723 (tp) cc_final: 0.8470 (tp) REVERT: U 240 TYR cc_start: 0.8241 (t80) cc_final: 0.7767 (t80) REVERT: U 241 GLU cc_start: 0.7739 (mm-30) cc_final: 0.7468 (mm-30) REVERT: U 283 MET cc_start: 0.8170 (mmp) cc_final: 0.7911 (mmm) REVERT: U 284 LYS cc_start: 0.8092 (mttm) cc_final: 0.7784 (mttm) REVERT: U 309 ILE cc_start: 0.8510 (tp) cc_final: 0.8094 (tt) REVERT: U 315 LYS cc_start: 0.8186 (tmmt) cc_final: 0.7768 (tmmt) REVERT: U 349 LEU cc_start: 0.8507 (OUTLIER) cc_final: 0.8166 (mp) REVERT: U 359 LYS cc_start: 0.8235 (ttmm) cc_final: 0.7832 (ttmm) REVERT: U 367 PRO cc_start: 0.8709 (Cg_exo) cc_final: 0.8465 (Cg_endo) REVERT: W 28 ARG cc_start: 0.7982 (tpp-160) cc_final: 0.7698 (mmm-85) REVERT: W 30 VAL cc_start: 0.8632 (p) cc_final: 0.8353 (m) REVERT: W 61 LYS cc_start: 0.8455 (mtpp) cc_final: 0.8083 (mtpp) REVERT: W 68 LYS cc_start: 0.8463 (mtmm) cc_final: 0.8128 (mtpp) REVERT: W 69 TYR cc_start: 0.8314 (m-80) cc_final: 0.7871 (m-80) REVERT: W 82 MET cc_start: 0.7816 (tpt) cc_final: 0.7612 (mmm) REVERT: W 83 GLU cc_start: 0.7735 (mt-10) cc_final: 0.7427 (mt-10) REVERT: W 96 VAL cc_start: 0.8388 (m) cc_final: 0.8180 (p) REVERT: W 118 LYS cc_start: 0.8480 (tptm) cc_final: 0.7708 (tptm) REVERT: W 133 TYR cc_start: 0.6836 (t80) cc_final: 0.6454 (t80) REVERT: W 163 VAL cc_start: 0.8585 (t) cc_final: 0.8307 (m) REVERT: W 191 LYS cc_start: 0.8573 (mtpt) cc_final: 0.7844 (mtpt) REVERT: W 195 GLU cc_start: 0.7633 (mm-30) cc_final: 0.7265 (mm-30) REVERT: W 214 GLU cc_start: 0.7721 (pt0) cc_final: 0.7173 (pp20) REVERT: W 221 LEU cc_start: 0.8459 (tp) cc_final: 0.8184 (tp) REVERT: W 223 PHE cc_start: 0.8518 (t80) cc_final: 0.7954 (t80) REVERT: W 224 GLU cc_start: 0.7668 (mm-30) cc_final: 0.7230 (tp30) REVERT: W 252 ASN cc_start: 0.8815 (p0) cc_final: 0.8290 (p0) REVERT: W 253 GLU cc_start: 0.8107 (mp0) cc_final: 0.7338 (mp0) REVERT: W 255 PHE cc_start: 0.8327 (p90) cc_final: 0.7675 (p90) REVERT: W 259 GLU cc_start: 0.8101 (mm-30) cc_final: 0.7632 (mm-30) REVERT: W 260 THR cc_start: 0.8685 (m) cc_final: 0.8306 (t) REVERT: W 261 LEU cc_start: 0.8826 (OUTLIER) cc_final: 0.8491 (mm) REVERT: W 276 GLU cc_start: 0.8124 (tt0) cc_final: 0.7870 (tt0) REVERT: W 280 ASN cc_start: 0.8409 (m-40) cc_final: 0.8038 (m110) REVERT: W 281 SER cc_start: 0.8134 (t) cc_final: 0.7506 (p) REVERT: W 283 MET cc_start: 0.7845 (mmm) cc_final: 0.7396 (mmm) REVERT: W 290 ARG cc_start: 0.8305 (mtt90) cc_final: 0.8054 (mtt90) REVERT: W 293 LEU cc_start: 0.8013 (mt) cc_final: 0.7691 (mt) REVERT: W 299 MET cc_start: 0.7098 (mmm) cc_final: 0.6812 (mmm) REVERT: W 314 GLN cc_start: 0.7951 (tm-30) cc_final: 0.7533 (tm-30) REVERT: W 316 GLU cc_start: 0.7856 (tp30) cc_final: 0.7576 (tp30) REVERT: W 335 ARG cc_start: 0.6982 (mtm-85) cc_final: 0.6532 (mtm-85) REVERT: W 336 LYS cc_start: 0.8135 (tttp) cc_final: 0.7723 (tttp) REVERT: W 345 ILE cc_start: 0.8701 (mt) cc_final: 0.8462 (mt) REVERT: W 372 ARG cc_start: 0.8068 (mtt90) cc_final: 0.7779 (mtt180) outliers start: 146 outliers final: 77 residues processed: 1499 average time/residue: 0.2226 time to fit residues: 505.9887 Evaluate side-chains 1522 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 98 poor density : 1424 time to evaluate : 1.188 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 529 VAL Chi-restraints excluded: chain B residue 538 MET Chi-restraints excluded: chain B residue 539 HIS Chi-restraints excluded: chain B residue 624 LEU Chi-restraints excluded: chain A residue 523 ASN Chi-restraints excluded: chain A residue 529 VAL Chi-restraints excluded: chain A residue 547 LEU Chi-restraints excluded: chain A residue 566 ARG Chi-restraints excluded: chain A residue 586 LEU Chi-restraints excluded: chain A residue 624 LEU Chi-restraints excluded: chain A residue 635 LEU Chi-restraints excluded: chain C residue 529 VAL Chi-restraints excluded: chain C residue 547 LEU Chi-restraints excluded: chain C residue 566 ARG Chi-restraints excluded: chain I residue 529 VAL Chi-restraints excluded: chain I residue 539 HIS Chi-restraints excluded: chain J residue 9 VAL Chi-restraints excluded: chain J residue 43 VAL Chi-restraints excluded: chain J residue 125 GLU Chi-restraints excluded: chain J residue 165 ILE Chi-restraints excluded: chain J residue 191 LYS Chi-restraints excluded: chain J residue 226 GLU Chi-restraints excluded: chain J residue 236 LEU Chi-restraints excluded: chain J residue 305 MET Chi-restraints excluded: chain J residue 324 THR Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 121 GLN Chi-restraints excluded: chain L residue 142 LEU Chi-restraints excluded: chain L residue 167 GLU Chi-restraints excluded: chain M residue 9 VAL Chi-restraints excluded: chain M residue 10 CYS Chi-restraints excluded: chain M residue 59 GLN Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain M residue 119 MET Chi-restraints excluded: chain M residue 132 MET Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain M residue 162 ASN Chi-restraints excluded: chain M residue 191 LYS Chi-restraints excluded: chain M residue 219 VAL Chi-restraints excluded: chain M residue 237 GLU Chi-restraints excluded: chain M residue 324 THR Chi-restraints excluded: chain M residue 335 ARG Chi-restraints excluded: chain M residue 358 THR Chi-restraints excluded: chain N residue 30 VAL Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain N residue 142 LEU Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 185 LEU Chi-restraints excluded: chain N residue 189 LEU Chi-restraints excluded: chain N residue 219 VAL Chi-restraints excluded: chain N residue 241 GLU Chi-restraints excluded: chain N residue 267 ILE Chi-restraints excluded: chain N residue 349 LEU Chi-restraints excluded: chain N residue 351 THR Chi-restraints excluded: chain R residue 142 LEU Chi-restraints excluded: chain R residue 165 ILE Chi-restraints excluded: chain R residue 183 ARG Chi-restraints excluded: chain R residue 261 LEU Chi-restraints excluded: chain R residue 269 MET Chi-restraints excluded: chain R residue 286 ASP Chi-restraints excluded: chain R residue 324 THR Chi-restraints excluded: chain R residue 349 LEU Chi-restraints excluded: chain R residue 370 VAL Chi-restraints excluded: chain S residue 17 VAL Chi-restraints excluded: chain S residue 30 VAL Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 116 ARG Chi-restraints excluded: chain S residue 151 ILE Chi-restraints excluded: chain S residue 165 ILE Chi-restraints excluded: chain S residue 189 LEU Chi-restraints excluded: chain S residue 205 GLU Chi-restraints excluded: chain S residue 247 VAL Chi-restraints excluded: chain S residue 269 MET Chi-restraints excluded: chain S residue 324 THR Chi-restraints excluded: chain S residue 349 LEU Chi-restraints excluded: chain U residue 14 SER Chi-restraints excluded: chain U residue 16 LEU Chi-restraints excluded: chain U residue 159 VAL Chi-restraints excluded: chain U residue 165 ILE Chi-restraints excluded: chain U residue 202 THR Chi-restraints excluded: chain U residue 286 ASP Chi-restraints excluded: chain U residue 326 LYS Chi-restraints excluded: chain U residue 349 LEU Chi-restraints excluded: chain W residue 8 LEU Chi-restraints excluded: chain W residue 16 LEU Chi-restraints excluded: chain W residue 65 LEU Chi-restraints excluded: chain W residue 72 GLU Chi-restraints excluded: chain W residue 123 MET Chi-restraints excluded: chain W residue 136 ILE Chi-restraints excluded: chain W residue 151 ILE Chi-restraints excluded: chain W residue 165 ILE Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain W residue 261 LEU Chi-restraints excluded: chain W residue 269 MET Chi-restraints excluded: chain W residue 318 THR Chi-restraints excluded: chain W residue 368 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 343 optimal weight: 2.9990 chunk 303 optimal weight: 2.9990 chunk 201 optimal weight: 3.9990 chunk 113 optimal weight: 2.9990 chunk 332 optimal weight: 0.9980 chunk 63 optimal weight: 40.0000 chunk 207 optimal weight: 0.0370 chunk 66 optimal weight: 1.9990 chunk 334 optimal weight: 3.9990 chunk 90 optimal weight: 2.9990 chunk 245 optimal weight: 0.9990 overall best weight: 1.4064 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 539 HIS J 137 GLN ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 173 HIS ** N 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 173 HIS ** S 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 280 ASN U 115 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3639 r_free = 0.3639 target = 0.118099 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3392 r_free = 0.3392 target = 0.101260 restraints weight = 56250.393| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 50)----------------| | r_work = 0.3442 r_free = 0.3442 target = 0.104597 restraints weight = 26308.483| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3472 r_free = 0.3472 target = 0.106650 restraints weight = 14953.924| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 47)----------------| | r_work = 0.3491 r_free = 0.3491 target = 0.107969 restraints weight = 9857.256| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 43)----------------| | r_work = 0.3504 r_free = 0.3504 target = 0.108823 restraints weight = 7333.124| |-----------------------------------------------------------------------------| r_work (final): 0.3500 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7339 moved from start: 0.4858 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.114 28924 Z= 0.194 Angle : 0.746 13.801 39240 Z= 0.361 Chirality : 0.049 0.232 4380 Planarity : 0.004 0.052 5032 Dihedral : 6.864 111.810 4016 Min Nonbonded Distance : 1.820 Molprobity Statistics. All-atom Clashscore : 13.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.40 % Favored : 95.60 % Rotamer: Outliers : 4.87 % Allowed : 23.11 % Favored : 72.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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 aren not related in a simple way. whole: -0.76 (0.14), residues: 3568 helix: -0.34 (0.13), residues: 1460 sheet: -0.96 (0.24), residues: 456 loop : -0.34 (0.16), residues: 1652 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG N 210 TYR 0.035 0.002 TYR R 279 PHE 0.018 0.001 PHE W 31 TRP 0.090 0.002 TRP R 340 HIS 0.012 0.001 HIS R 101 Details of bonding type rmsd covalent geometry : bond 0.00414 (28924) covalent geometry : angle 0.74570 (39240) hydrogen bonds : bond 0.03444 ( 1120) hydrogen bonds : angle 5.30930 ( 2940) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1579 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 147 poor density : 1432 time to evaluate : 1.016 Fit side-chains TARDY: cannot create tardy model for: "LYS B 582 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "LYS A 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LYS C 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 535 MET cc_start: 0.7816 (ptp) cc_final: 0.7440 (ptp) REVERT: B 606 LEU cc_start: 0.8248 (tp) cc_final: 0.7991 (tp) REVERT: B 612 HIS cc_start: 0.8387 (m-70) cc_final: 0.7964 (m90) REVERT: B 615 GLN cc_start: 0.7450 (mp10) cc_final: 0.6426 (mp10) REVERT: B 619 LEU cc_start: 0.8295 (mt) cc_final: 0.7985 (mt) REVERT: B 624 LEU cc_start: 0.8265 (OUTLIER) cc_final: 0.7911 (pp) REVERT: A 543 ARG cc_start: 0.7820 (ttt-90) cc_final: 0.7327 (ttt90) REVERT: A 547 LEU cc_start: 0.7869 (OUTLIER) cc_final: 0.7601 (mp) REVERT: A 566 ARG cc_start: 0.7243 (OUTLIER) cc_final: 0.7000 (pmt-80) REVERT: A 603 MET cc_start: 0.7431 (tpt) cc_final: 0.7160 (tpt) REVERT: A 607 LYS cc_start: 0.8346 (ttpp) cc_final: 0.7940 (ttpp) REVERT: A 612 HIS cc_start: 0.8399 (m-70) cc_final: 0.8112 (m90) REVERT: A 621 GLU cc_start: 0.7934 (tt0) cc_final: 0.7719 (tt0) REVERT: C 526 LEU cc_start: 0.8364 (mt) cc_final: 0.8116 (mt) REVERT: C 538 MET cc_start: 0.5018 (ppp) cc_final: 0.4606 (ppp) REVERT: C 615 GLN cc_start: 0.7122 (mp10) cc_final: 0.6519 (mp10) REVERT: C 643 LEU cc_start: 0.7566 (mt) cc_final: 0.7267 (mt) REVERT: C 647 LEU cc_start: 0.8216 (mm) cc_final: 0.7861 (mm) REVERT: I 539 HIS cc_start: 0.6004 (OUTLIER) cc_final: 0.5582 (m90) REVERT: I 615 GLN cc_start: 0.7535 (mp10) cc_final: 0.7246 (mp10) REVERT: I 657 ARG cc_start: 0.7399 (mmm-85) cc_final: 0.6721 (mmm-85) REVERT: J 31 PHE cc_start: 0.7980 (p90) cc_final: 0.7759 (p90) REVERT: J 61 LYS cc_start: 0.8614 (mtpp) cc_final: 0.8254 (mtpp) REVERT: J 78 ASN cc_start: 0.7469 (t0) cc_final: 0.7256 (t0) REVERT: J 92 ASN cc_start: 0.8188 (m110) cc_final: 0.7769 (t0) REVERT: J 117 GLU cc_start: 0.7631 (mt-10) cc_final: 0.7132 (mm-30) REVERT: J 122 ILE cc_start: 0.8589 (OUTLIER) cc_final: 0.8062 (tp) REVERT: J 134 VAL cc_start: 0.8763 (t) cc_final: 0.8374 (p) REVERT: J 136 ILE cc_start: 0.8773 (mp) cc_final: 0.8348 (tp) REVERT: J 143 TYR cc_start: 0.7726 (m-80) cc_final: 0.7392 (m-80) REVERT: J 165 ILE cc_start: 0.8452 (OUTLIER) cc_final: 0.8153 (mt) REVERT: J 166 TYR cc_start: 0.7962 (t80) cc_final: 0.7284 (t80) REVERT: J 183 ARG cc_start: 0.7570 (ttm110) cc_final: 0.6901 (tpp80) REVERT: J 187 ASP cc_start: 0.7169 (m-30) cc_final: 0.6732 (m-30) REVERT: J 191 LYS cc_start: 0.8301 (OUTLIER) cc_final: 0.8085 (ttpt) REVERT: J 192 ILE cc_start: 0.8944 (pt) cc_final: 0.8706 (pt) REVERT: J 199 SER cc_start: 0.8310 (t) cc_final: 0.7969 (p) REVERT: J 213 LYS cc_start: 0.8323 (ttpt) cc_final: 0.8023 (ttpt) REVERT: J 221 LEU cc_start: 0.8636 (tp) cc_final: 0.8317 (tt) REVERT: J 226 GLU cc_start: 0.7116 (OUTLIER) cc_final: 0.5944 (tm-30) REVERT: J 238 LYS cc_start: 0.8480 (mmmm) cc_final: 0.8092 (mtmm) REVERT: J 253 GLU cc_start: 0.7606 (mp0) cc_final: 0.6942 (mp0) REVERT: J 255 PHE cc_start: 0.7478 (p90) cc_final: 0.6610 (p90) REVERT: J 259 GLU cc_start: 0.7637 (mm-30) cc_final: 0.7264 (mm-30) REVERT: J 263 GLN cc_start: 0.8240 (mp10) cc_final: 0.7584 (mp10) REVERT: J 279 TYR cc_start: 0.8103 (t80) cc_final: 0.7279 (t80) REVERT: J 283 MET cc_start: 0.7281 (mmp) cc_final: 0.6893 (mmm) REVERT: J 284 LYS cc_start: 0.8552 (mttm) cc_final: 0.8061 (mmtt) REVERT: J 289 ILE cc_start: 0.8105 (mp) cc_final: 0.7641 (mp) REVERT: J 290 ARG cc_start: 0.7749 (mtt90) cc_final: 0.7442 (mtt-85) REVERT: J 291 LYS cc_start: 0.8377 (tttm) cc_final: 0.7865 (mmtt) REVERT: J 292 ASP cc_start: 0.7807 (m-30) cc_final: 0.7528 (m-30) REVERT: J 294 TYR cc_start: 0.8070 (m-10) cc_final: 0.7752 (m-80) REVERT: J 299 MET cc_start: 0.6929 (mmm) cc_final: 0.6699 (mpp) REVERT: J 303 THR cc_start: 0.7731 (OUTLIER) cc_final: 0.7407 (p) REVERT: J 313 MET cc_start: 0.8084 (mmt) cc_final: 0.7875 (tpp) REVERT: J 323 SER cc_start: 0.7904 (p) cc_final: 0.7667 (m) REVERT: J 326 LYS cc_start: 0.8419 (mmtm) cc_final: 0.8217 (mmtm) REVERT: J 328 LYS cc_start: 0.7504 (mmtt) cc_final: 0.7234 (mmtt) REVERT: J 346 LEU cc_start: 0.8819 (tp) cc_final: 0.8583 (tp) REVERT: L 34 ILE cc_start: 0.8610 (mt) cc_final: 0.8005 (tp) REVERT: L 39 ARG cc_start: 0.7397 (OUTLIER) cc_final: 0.6868 (ptp90) REVERT: L 61 LYS cc_start: 0.8156 (mtpp) cc_final: 0.7830 (mtpp) REVERT: L 76 ILE cc_start: 0.8579 (mt) cc_final: 0.7987 (mm) REVERT: L 79 TRP cc_start: 0.8745 (m100) cc_final: 0.8224 (m100) REVERT: L 82 MET cc_start: 0.7709 (tpt) cc_final: 0.7271 (tpt) REVERT: L 84 LYS cc_start: 0.8408 (ttmm) cc_final: 0.8050 (mtpp) REVERT: L 88 HIS cc_start: 0.8587 (t-90) cc_final: 0.8177 (t-90) REVERT: L 91 TYR cc_start: 0.7977 (m-80) cc_final: 0.7517 (m-80) REVERT: L 92 ASN cc_start: 0.7684 (m110) cc_final: 0.7202 (m110) REVERT: L 95 ARG cc_start: 0.8047 (tpp80) cc_final: 0.7836 (mmm160) REVERT: L 100 GLU cc_start: 0.7841 (mp0) cc_final: 0.7468 (mp0) REVERT: L 113 LYS cc_start: 0.8256 (mttm) cc_final: 0.7940 (mmmm) REVERT: L 119 MET cc_start: 0.7690 (ttm) cc_final: 0.7328 (ttp) REVERT: L 162 ASN cc_start: 0.7544 (m-40) cc_final: 0.7070 (m-40) REVERT: L 176 MET cc_start: 0.6655 (mtp) cc_final: 0.6273 (mtp) REVERT: L 192 ILE cc_start: 0.8643 (pt) cc_final: 0.8268 (tp) REVERT: L 207 GLU cc_start: 0.7792 (tp30) cc_final: 0.7516 (tp30) REVERT: L 211 ASP cc_start: 0.7885 (m-30) cc_final: 0.7524 (m-30) REVERT: L 222 ASP cc_start: 0.7729 (t0) cc_final: 0.7513 (t0) REVERT: L 227 MET cc_start: 0.8166 (mmm) cc_final: 0.7856 (mmm) REVERT: L 238 LYS cc_start: 0.8469 (mttp) cc_final: 0.8189 (mttm) REVERT: L 263 GLN cc_start: 0.8030 (mp10) cc_final: 0.7192 (mp10) REVERT: L 276 GLU cc_start: 0.7440 (tt0) cc_final: 0.7029 (tt0) REVERT: L 280 ASN cc_start: 0.8340 (m-40) cc_final: 0.7573 (m110) REVERT: L 283 MET cc_start: 0.7426 (mmm) cc_final: 0.6867 (mmm) REVERT: L 289 ILE cc_start: 0.8447 (OUTLIER) cc_final: 0.8095 (pt) REVERT: L 291 LYS cc_start: 0.8729 (tttm) cc_final: 0.8362 (tptm) REVERT: L 314 GLN cc_start: 0.8274 (tt0) cc_final: 0.7910 (tt0) REVERT: L 316 GLU cc_start: 0.7707 (tp30) cc_final: 0.7389 (tp30) REVERT: L 328 LYS cc_start: 0.8152 (mmtt) cc_final: 0.7769 (mmtt) REVERT: L 329 ILE cc_start: 0.8235 (mm) cc_final: 0.7951 (mm) REVERT: L 337 TYR cc_start: 0.7970 (m-10) cc_final: 0.7648 (m-10) REVERT: L 340 TRP cc_start: 0.8073 (t60) cc_final: 0.7583 (t60) REVERT: L 368 SER cc_start: 0.8696 (OUTLIER) cc_final: 0.8060 (t) REVERT: L 373 LYS cc_start: 0.7779 (mmtm) cc_final: 0.7527 (mmtt) REVERT: M 17 VAL cc_start: 0.8845 (OUTLIER) cc_final: 0.8545 (p) REVERT: M 18 LYS cc_start: 0.8373 (mtmm) cc_final: 0.8136 (mttp) REVERT: M 37 ARG cc_start: 0.8342 (mmt90) cc_final: 0.7892 (mpt180) REVERT: M 39 ARG cc_start: 0.7570 (ptm-80) cc_final: 0.7152 (ttp80) REVERT: M 44 MET cc_start: 0.7686 (mmm) cc_final: 0.7336 (mmm) REVERT: M 50 LYS cc_start: 0.8119 (tptt) cc_final: 0.7816 (tptt) REVERT: M 54 VAL cc_start: 0.8398 (m) cc_final: 0.8021 (p) REVERT: M 61 LYS cc_start: 0.8624 (mtpp) cc_final: 0.8181 (mtmm) REVERT: M 62 ARG cc_start: 0.8401 (ttp-110) cc_final: 0.7920 (ptp-170) REVERT: M 66 THR cc_start: 0.8302 (OUTLIER) cc_final: 0.8089 (t) REVERT: M 67 LEU cc_start: 0.8178 (mt) cc_final: 0.7792 (mm) REVERT: M 68 LYS cc_start: 0.8049 (ptpp) cc_final: 0.7816 (ptpp) REVERT: M 76 ILE cc_start: 0.8318 (mt) cc_final: 0.7558 (tp) REVERT: M 78 ASN cc_start: 0.8208 (p0) cc_final: 0.7352 (p0) REVERT: M 79 TRP cc_start: 0.8042 (m100) cc_final: 0.7069 (m100) REVERT: M 81 ASP cc_start: 0.7404 (m-30) cc_final: 0.6870 (m-30) REVERT: M 100 GLU cc_start: 0.6903 (tm-30) cc_final: 0.6104 (tm-30) REVERT: M 101 HIS cc_start: 0.8212 (m90) cc_final: 0.7729 (m90) REVERT: M 115 ASN cc_start: 0.7749 (t0) cc_final: 0.7430 (t0) REVERT: M 117 GLU cc_start: 0.7826 (mt-10) cc_final: 0.7504 (mt-10) REVERT: M 121 GLN cc_start: 0.7924 (tm-30) cc_final: 0.6629 (tm-30) REVERT: M 122 ILE cc_start: 0.8324 (tt) cc_final: 0.7863 (tp) REVERT: M 125 GLU cc_start: 0.6845 (mp0) cc_final: 0.6604 (mp0) REVERT: M 128 ASN cc_start: 0.7631 (m-40) cc_final: 0.6726 (p0) REVERT: M 187 ASP cc_start: 0.7748 (m-30) cc_final: 0.7533 (m-30) REVERT: M 198 TYR cc_start: 0.8062 (m-80) cc_final: 0.7812 (m-80) REVERT: M 199 SER cc_start: 0.8760 (t) cc_final: 0.8457 (p) REVERT: M 214 GLU cc_start: 0.7832 (pt0) cc_final: 0.7531 (pt0) REVERT: M 221 LEU cc_start: 0.8588 (OUTLIER) cc_final: 0.8358 (tp) REVERT: M 224 GLU cc_start: 0.7704 (mm-30) cc_final: 0.7398 (mm-30) REVERT: M 252 ASN cc_start: 0.8601 (p0) cc_final: 0.8070 (p0) REVERT: M 280 ASN cc_start: 0.7671 (m110) cc_final: 0.7423 (m110) REVERT: M 283 MET cc_start: 0.7531 (mmm) cc_final: 0.6811 (mmm) REVERT: M 284 LYS cc_start: 0.8328 (mttm) cc_final: 0.8006 (ttmt) REVERT: M 290 ARG cc_start: 0.8064 (mtt90) cc_final: 0.7811 (mtt180) REVERT: M 315 LYS cc_start: 0.8546 (tmmt) cc_final: 0.8189 (ttmt) REVERT: M 328 LYS cc_start: 0.7722 (mmtt) cc_final: 0.7479 (mmtp) REVERT: M 341 ILE cc_start: 0.8703 (mt) cc_final: 0.8466 (mm) REVERT: M 346 LEU cc_start: 0.8455 (tp) cc_final: 0.8085 (tt) REVERT: M 352 PHE cc_start: 0.7205 (t80) cc_final: 0.6859 (t80) REVERT: M 356 TRP cc_start: 0.7432 (m100) cc_final: 0.7033 (m100) REVERT: M 363 ASP cc_start: 0.7543 (p0) cc_final: 0.6793 (p0) REVERT: M 364 GLU cc_start: 0.8002 (pm20) cc_final: 0.7531 (pm20) REVERT: N 9 VAL cc_start: 0.7900 (m) cc_final: 0.7650 (p) REVERT: N 18 LYS cc_start: 0.7698 (mtmm) cc_final: 0.7490 (mtmm) REVERT: N 31 PHE cc_start: 0.7789 (p90) cc_final: 0.7371 (p90) REVERT: N 34 ILE cc_start: 0.8565 (mt) cc_final: 0.8228 (tp) REVERT: N 57 GLU cc_start: 0.7771 (pt0) cc_final: 0.7493 (pt0) REVERT: N 61 LYS cc_start: 0.8828 (mtmt) cc_final: 0.8619 (mtmt) REVERT: N 66 THR cc_start: 0.8047 (OUTLIER) cc_final: 0.7698 (p) REVERT: N 84 LYS cc_start: 0.8715 (ttmm) cc_final: 0.8484 (tppt) REVERT: N 92 ASN cc_start: 0.6856 (m110) cc_final: 0.6484 (m110) REVERT: N 93 GLU cc_start: 0.7015 (pt0) cc_final: 0.6602 (pt0) REVERT: N 95 ARG cc_start: 0.7686 (mtt90) cc_final: 0.7366 (ptp90) REVERT: N 100 GLU cc_start: 0.7335 (tm-30) cc_final: 0.6967 (tm-30) REVERT: N 105 LEU cc_start: 0.8550 (mt) cc_final: 0.8248 (mt) REVERT: N 107 GLU cc_start: 0.7015 (pt0) cc_final: 0.6722 (pt0) REVERT: N 111 ASN cc_start: 0.7887 (p0) cc_final: 0.7419 (p0) REVERT: N 116 ARG cc_start: 0.7903 (ttm110) cc_final: 0.7244 (mtm-85) REVERT: N 117 GLU cc_start: 0.7969 (mt-10) cc_final: 0.7570 (mt-10) REVERT: N 123 MET cc_start: 0.7718 (tpt) cc_final: 0.7292 (tpt) REVERT: N 132 MET cc_start: 0.7163 (ppp) cc_final: 0.6906 (ppp) REVERT: N 147 ARG cc_start: 0.7854 (ttm170) cc_final: 0.7631 (ptp90) REVERT: N 155 SER cc_start: 0.7951 (t) cc_final: 0.7523 (t) REVERT: N 167 GLU cc_start: 0.7492 (pt0) cc_final: 0.7040 (pt0) REVERT: N 169 TYR cc_start: 0.7325 (m-80) cc_final: 0.7024 (m-80) REVERT: N 175 ILE cc_start: 0.8877 (mt) cc_final: 0.8437 (tt) REVERT: N 183 ARG cc_start: 0.7512 (mmm-85) cc_final: 0.7226 (mmm-85) REVERT: N 186 THR cc_start: 0.7994 (m) cc_final: 0.7530 (m) REVERT: N 189 LEU cc_start: 0.8587 (OUTLIER) cc_final: 0.8229 (tp) REVERT: N 191 LYS cc_start: 0.8302 (mtpt) cc_final: 0.7467 (mtpt) REVERT: N 195 GLU cc_start: 0.7393 (mm-30) cc_final: 0.7013 (mm-30) REVERT: N 206 ARG cc_start: 0.7830 (ttm-80) cc_final: 0.7589 (ttp80) REVERT: N 207 GLU cc_start: 0.7421 (tp30) cc_final: 0.6676 (tp30) REVERT: N 211 ASP cc_start: 0.7658 (m-30) cc_final: 0.6755 (m-30) REVERT: N 213 LYS cc_start: 0.8554 (ttpt) cc_final: 0.8166 (ttpt) REVERT: N 226 GLU cc_start: 0.7378 (OUTLIER) cc_final: 0.6806 (tm-30) REVERT: N 229 THR cc_start: 0.8315 (m) cc_final: 0.8021 (p) REVERT: N 253 GLU cc_start: 0.7727 (mp0) cc_final: 0.7480 (mp0) REVERT: N 263 GLN cc_start: 0.7903 (mp10) cc_final: 0.6984 (mt0) REVERT: N 266 PHE cc_start: 0.8169 (m-10) cc_final: 0.7868 (m-10) REVERT: N 275 HIS cc_start: 0.8119 (p90) cc_final: 0.7842 (p90) REVERT: N 276 GLU cc_start: 0.7624 (tt0) cc_final: 0.7190 (tt0) REVERT: N 292 ASP cc_start: 0.8134 (m-30) cc_final: 0.7429 (m-30) REVERT: N 296 ASN cc_start: 0.8255 (m110) cc_final: 0.7949 (m110) REVERT: N 313 MET cc_start: 0.8100 (mmm) cc_final: 0.7794 (tpp) REVERT: N 316 GLU cc_start: 0.7929 (tp30) cc_final: 0.6871 (tp30) REVERT: N 334 GLU cc_start: 0.8130 (mp0) cc_final: 0.7634 (mp0) REVERT: N 338 SER cc_start: 0.8263 (p) cc_final: 0.7952 (m) REVERT: N 345 ILE cc_start: 0.8830 (mt) cc_final: 0.8613 (tt) REVERT: N 349 LEU cc_start: 0.8457 (OUTLIER) cc_final: 0.8060 (mt) REVERT: N 358 THR cc_start: 0.8015 (p) cc_final: 0.7360 (t) REVERT: N 361 GLU cc_start: 0.7838 (pt0) cc_final: 0.7460 (pt0) REVERT: N 372 ARG cc_start: 0.7911 (ptp90) cc_final: 0.7691 (mtm110) REVERT: R 11 ASP cc_start: 0.7484 (t0) cc_final: 0.7256 (t0) REVERT: R 44 MET cc_start: 0.5259 (pmm) cc_final: 0.5045 (ptp) REVERT: R 50 LYS cc_start: 0.8391 (tptt) cc_final: 0.7931 (tptt) REVERT: R 87 HIS cc_start: 0.8251 (t-90) cc_final: 0.8007 (t-90) REVERT: R 92 ASN cc_start: 0.7971 (m110) cc_final: 0.7416 (m110) REVERT: R 105 LEU cc_start: 0.8183 (mt) cc_final: 0.7879 (mt) REVERT: R 115 ASN cc_start: 0.7954 (t0) cc_final: 0.7533 (t0) REVERT: R 118 LYS cc_start: 0.8363 (tptm) cc_final: 0.7988 (tptm) REVERT: R 121 GLN cc_start: 0.8083 (tm-30) cc_final: 0.7613 (tm-30) REVERT: R 136 ILE cc_start: 0.8583 (mp) cc_final: 0.8100 (mt) REVERT: R 151 ILE cc_start: 0.7182 (OUTLIER) cc_final: 0.6909 (pt) REVERT: R 159 VAL cc_start: 0.8469 (p) cc_final: 0.8096 (t) REVERT: R 176 MET cc_start: 0.6590 (mtp) cc_final: 0.6302 (mtp) REVERT: R 191 LYS cc_start: 0.8566 (mtpt) cc_final: 0.8208 (mtpt) REVERT: R 198 TYR cc_start: 0.7806 (m-80) cc_final: 0.7457 (m-80) REVERT: R 206 ARG cc_start: 0.7700 (ttp-110) cc_final: 0.7497 (ttm110) REVERT: R 218 TYR cc_start: 0.7712 (p90) cc_final: 0.7441 (p90) REVERT: R 223 PHE cc_start: 0.8121 (t80) cc_final: 0.7714 (t80) REVERT: R 224 GLU cc_start: 0.7790 (mm-30) cc_final: 0.7394 (mm-30) REVERT: R 225 ASN cc_start: 0.8815 (t0) cc_final: 0.8549 (t0) REVERT: R 226 GLU cc_start: 0.7488 (tm-30) cc_final: 0.7006 (tm-30) REVERT: R 255 PHE cc_start: 0.6816 (p90) cc_final: 0.6042 (p90) REVERT: R 259 GLU cc_start: 0.7974 (mm-30) cc_final: 0.7668 (mm-30) REVERT: R 265 SER cc_start: 0.8444 (p) cc_final: 0.8195 (p) REVERT: R 274 ILE cc_start: 0.8653 (pt) cc_final: 0.8395 (pt) REVERT: R 275 HIS cc_start: 0.8413 (p90) cc_final: 0.7361 (p90) REVERT: R 281 SER cc_start: 0.8599 (t) cc_final: 0.8359 (p) REVERT: R 297 ASN cc_start: 0.6925 (m-40) cc_final: 0.6496 (m-40) REVERT: R 315 LYS cc_start: 0.8651 (tmmt) cc_final: 0.8383 (ptmm) REVERT: R 316 GLU cc_start: 0.8098 (tp30) cc_final: 0.7641 (tp30) REVERT: R 330 ILE cc_start: 0.8251 (mm) cc_final: 0.7815 (tt) REVERT: R 353 GLN cc_start: 0.7526 (mp10) cc_final: 0.7142 (mp10) REVERT: R 361 GLU cc_start: 0.7916 (pt0) cc_final: 0.7665 (pt0) REVERT: S 18 LYS cc_start: 0.8020 (mtmm) cc_final: 0.7489 (mtmm) REVERT: S 24 ASP cc_start: 0.7249 (t0) cc_final: 0.6778 (t0) REVERT: S 33 SER cc_start: 0.8585 (t) cc_final: 0.8043 (p) REVERT: S 47 MET cc_start: 0.5098 (mpp) cc_final: 0.4659 (mpp) REVERT: S 69 TYR cc_start: 0.8284 (m-80) cc_final: 0.7914 (m-80) REVERT: S 78 ASN cc_start: 0.7694 (t0) cc_final: 0.6765 (t0) REVERT: S 81 ASP cc_start: 0.7716 (m-30) cc_final: 0.7167 (m-30) REVERT: S 83 GLU cc_start: 0.8034 (mt-10) cc_final: 0.7574 (mt-10) REVERT: S 85 ILE cc_start: 0.8809 (tt) cc_final: 0.8215 (pt) REVERT: S 113 LYS cc_start: 0.8204 (mttm) cc_final: 0.7699 (mttm) REVERT: S 125 GLU cc_start: 0.6915 (mp0) cc_final: 0.6144 (mp0) REVERT: S 137 GLN cc_start: 0.7990 (mm110) cc_final: 0.7774 (mm-40) REVERT: S 139 VAL cc_start: 0.8657 (m) cc_final: 0.8426 (p) REVERT: S 143 TYR cc_start: 0.8079 (m-80) cc_final: 0.7757 (m-80) REVERT: S 147 ARG cc_start: 0.6888 (ttp-110) cc_final: 0.6502 (ttm110) REVERT: S 151 ILE cc_start: 0.8432 (OUTLIER) cc_final: 0.8211 (pt) REVERT: S 169 TYR cc_start: 0.7896 (m-80) cc_final: 0.7503 (m-80) REVERT: S 184 ASP cc_start: 0.7566 (m-30) cc_final: 0.7287 (m-30) REVERT: S 195 GLU cc_start: 0.7231 (mm-30) cc_final: 0.6833 (mm-30) REVERT: S 196 ARG cc_start: 0.7772 (mtt180) cc_final: 0.7510 (mtt180) REVERT: S 207 GLU cc_start: 0.7018 (tp30) cc_final: 0.6400 (tp30) REVERT: S 210 ARG cc_start: 0.8029 (ttp80) cc_final: 0.7488 (ttp-110) REVERT: S 214 GLU cc_start: 0.7835 (pt0) cc_final: 0.7395 (pt0) REVERT: S 225 ASN cc_start: 0.8375 (t0) cc_final: 0.7847 (t0) REVERT: S 226 GLU cc_start: 0.7399 (tm-30) cc_final: 0.7070 (tm-30) REVERT: S 255 PHE cc_start: 0.8138 (p90) cc_final: 0.7318 (p90) REVERT: S 259 GLU cc_start: 0.7485 (mm-30) cc_final: 0.7261 (mm-30) REVERT: S 263 GLN cc_start: 0.8171 (mm-40) cc_final: 0.7723 (mt0) REVERT: S 284 LYS cc_start: 0.8406 (ttmm) cc_final: 0.8142 (ttmm) REVERT: S 286 ASP cc_start: 0.7014 (m-30) cc_final: 0.6786 (m-30) REVERT: S 288 ASP cc_start: 0.7192 (t0) cc_final: 0.6787 (t0) REVERT: S 292 ASP cc_start: 0.7726 (m-30) cc_final: 0.7492 (m-30) REVERT: S 296 ASN cc_start: 0.8305 (m-40) cc_final: 0.7962 (m-40) REVERT: S 297 ASN cc_start: 0.7381 (m-40) cc_final: 0.6950 (m-40) REVERT: S 313 MET cc_start: 0.7931 (tpp) cc_final: 0.7594 (tpp) REVERT: S 317 ILE cc_start: 0.8805 (mt) cc_final: 0.8482 (tp) REVERT: S 325 MET cc_start: 0.6925 (ppp) cc_final: 0.6688 (ppp) REVERT: S 337 TYR cc_start: 0.7196 (m-10) cc_final: 0.6783 (m-10) REVERT: S 346 LEU cc_start: 0.8435 (tp) cc_final: 0.7848 (tt) REVERT: S 349 LEU cc_start: 0.8636 (OUTLIER) cc_final: 0.8255 (mt) REVERT: S 356 TRP cc_start: 0.7717 (m100) cc_final: 0.6929 (m100) REVERT: S 360 GLN cc_start: 0.7399 (pp30) cc_final: 0.7074 (pp30) REVERT: S 372 ARG cc_start: 0.7629 (ptp90) cc_final: 0.7235 (mtm-85) REVERT: U 12 ASN cc_start: 0.8000 (m-40) cc_final: 0.7621 (m-40) REVERT: U 37 ARG cc_start: 0.8138 (mmm-85) cc_final: 0.7928 (mmt90) REVERT: U 51 ASP cc_start: 0.8075 (p0) cc_final: 0.7821 (p0) REVERT: U 62 ARG cc_start: 0.8052 (ptt180) cc_final: 0.7598 (ptp90) REVERT: U 65 LEU cc_start: 0.8514 (mp) cc_final: 0.8258 (mp) REVERT: U 77 THR cc_start: 0.7921 (m) cc_final: 0.7712 (p) REVERT: U 78 ASN cc_start: 0.7001 (t0) cc_final: 0.6681 (t0) REVERT: U 90 PHE cc_start: 0.8434 (m-80) cc_final: 0.8096 (m-80) REVERT: U 117 GLU cc_start: 0.7625 (mt-10) cc_final: 0.7231 (mt-10) REVERT: U 118 LYS cc_start: 0.8132 (tptm) cc_final: 0.7375 (tptm) REVERT: U 122 ILE cc_start: 0.8504 (tt) cc_final: 0.8221 (tt) REVERT: U 134 VAL cc_start: 0.8122 (t) cc_final: 0.7809 (m) REVERT: U 137 GLN cc_start: 0.8144 (mm110) cc_final: 0.7530 (mm-40) REVERT: U 140 LEU cc_start: 0.8371 (mt) cc_final: 0.8055 (mm) REVERT: U 143 TYR cc_start: 0.8269 (m-80) cc_final: 0.7102 (m-80) REVERT: U 154 ASP cc_start: 0.7595 (t0) cc_final: 0.7133 (t0) REVERT: U 171 LEU cc_start: 0.8439 (mm) cc_final: 0.7932 (mp) REVERT: U 178 LEU cc_start: 0.8160 (OUTLIER) cc_final: 0.7948 (mm) REVERT: U 184 ASP cc_start: 0.7848 (m-30) cc_final: 0.7560 (m-30) REVERT: U 191 LYS cc_start: 0.8537 (mtpt) cc_final: 0.8256 (tttp) REVERT: U 198 TYR cc_start: 0.7508 (m-80) cc_final: 0.7264 (m-80) REVERT: U 205 GLU cc_start: 0.7104 (mp0) cc_final: 0.6765 (mp0) REVERT: U 226 GLU cc_start: 0.7234 (tm-30) cc_final: 0.6750 (tm-30) REVERT: U 227 MET cc_start: 0.7771 (tmm) cc_final: 0.7208 (tmm) REVERT: U 240 TYR cc_start: 0.8208 (t80) cc_final: 0.7778 (t80) REVERT: U 259 GLU cc_start: 0.8105 (mm-30) cc_final: 0.7587 (tp30) REVERT: U 265 SER cc_start: 0.8551 (p) cc_final: 0.8275 (p) REVERT: U 284 LYS cc_start: 0.8059 (mttm) cc_final: 0.7791 (mttm) REVERT: U 309 ILE cc_start: 0.8534 (tp) cc_final: 0.8154 (tt) REVERT: U 315 LYS cc_start: 0.8143 (tmmt) cc_final: 0.7752 (tmmt) REVERT: U 316 GLU cc_start: 0.7306 (tp30) cc_final: 0.7046 (tt0) REVERT: U 340 TRP cc_start: 0.8001 (t60) cc_final: 0.7299 (t60) REVERT: U 349 LEU cc_start: 0.8472 (OUTLIER) cc_final: 0.8152 (mp) REVERT: U 356 TRP cc_start: 0.7076 (m100) cc_final: 0.6702 (m100) REVERT: U 359 LYS cc_start: 0.8212 (ttmm) cc_final: 0.7732 (ttmm) REVERT: U 361 GLU cc_start: 0.7041 (mp0) cc_final: 0.6736 (pm20) REVERT: W 30 VAL cc_start: 0.8648 (p) cc_final: 0.8371 (m) REVERT: W 61 LYS cc_start: 0.8432 (mtpp) cc_final: 0.8051 (mttp) REVERT: W 68 LYS cc_start: 0.8496 (mtmm) cc_final: 0.8163 (mtpp) REVERT: W 83 GLU cc_start: 0.7672 (mt-10) cc_final: 0.7371 (mt-10) REVERT: W 110 LEU cc_start: 0.8227 (mp) cc_final: 0.7988 (tp) REVERT: W 118 LYS cc_start: 0.8492 (tptm) cc_final: 0.7737 (tptm) REVERT: W 163 VAL cc_start: 0.8588 (t) cc_final: 0.8288 (m) REVERT: W 167 GLU cc_start: 0.7670 (OUTLIER) cc_final: 0.7420 (pp20) REVERT: W 176 MET cc_start: 0.6784 (mtt) cc_final: 0.6074 (mtt) REVERT: W 183 ARG cc_start: 0.7548 (tpp80) cc_final: 0.7024 (tpp80) REVERT: W 191 LYS cc_start: 0.8560 (mtpt) cc_final: 0.7864 (mtpt) REVERT: W 195 GLU cc_start: 0.7546 (mm-30) cc_final: 0.7204 (mm-30) REVERT: W 214 GLU cc_start: 0.7670 (pt0) cc_final: 0.6797 (pp20) REVERT: W 215 LYS cc_start: 0.8402 (mmtt) cc_final: 0.7296 (mmtt) REVERT: W 221 LEU cc_start: 0.8502 (tp) cc_final: 0.8192 (tp) REVERT: W 223 PHE cc_start: 0.8426 (t80) cc_final: 0.8092 (t80) REVERT: W 224 GLU cc_start: 0.7647 (mm-30) cc_final: 0.7185 (tp30) REVERT: W 242 LEU cc_start: 0.8863 (mp) cc_final: 0.8584 (mp) REVERT: W 252 ASN cc_start: 0.8813 (p0) cc_final: 0.8008 (p0) REVERT: W 253 GLU cc_start: 0.8092 (mp0) cc_final: 0.7324 (mp0) REVERT: W 260 THR cc_start: 0.8648 (m) cc_final: 0.8286 (t) REVERT: W 261 LEU cc_start: 0.8849 (OUTLIER) cc_final: 0.8520 (mm) REVERT: W 276 GLU cc_start: 0.8089 (tt0) cc_final: 0.7698 (tt0) REVERT: W 280 ASN cc_start: 0.8457 (m-40) cc_final: 0.8238 (m110) REVERT: W 281 SER cc_start: 0.8266 (t) cc_final: 0.7321 (m) REVERT: W 283 MET cc_start: 0.7744 (mmm) cc_final: 0.7495 (mmm) REVERT: W 284 LYS cc_start: 0.8219 (mttm) cc_final: 0.7892 (mttm) REVERT: W 290 ARG cc_start: 0.8300 (mtt90) cc_final: 0.7917 (mmt90) REVERT: W 293 LEU cc_start: 0.8034 (mt) cc_final: 0.7688 (mt) REVERT: W 312 ARG cc_start: 0.7827 (tpt170) cc_final: 0.7502 (tpt170) REVERT: W 314 GLN cc_start: 0.7928 (tm-30) cc_final: 0.7571 (tm-30) REVERT: W 316 GLU cc_start: 0.7796 (tp30) cc_final: 0.7560 (tp30) REVERT: W 335 ARG cc_start: 0.6858 (mtm-85) cc_final: 0.6538 (mtm-85) REVERT: W 345 ILE cc_start: 0.8689 (mt) cc_final: 0.8390 (mt) outliers start: 147 outliers final: 87 residues processed: 1478 average time/residue: 0.2066 time to fit residues: 463.8075 Evaluate side-chains 1548 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 113 poor density : 1435 time to evaluate : 0.808 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 529 VAL Chi-restraints excluded: chain B residue 536 HIS Chi-restraints excluded: chain B residue 538 MET Chi-restraints excluded: chain B residue 539 HIS Chi-restraints excluded: chain B residue 624 LEU Chi-restraints excluded: chain A residue 529 VAL Chi-restraints excluded: chain A residue 547 LEU Chi-restraints excluded: chain A residue 566 ARG Chi-restraints excluded: chain A residue 586 LEU Chi-restraints excluded: chain A residue 624 LEU Chi-restraints excluded: chain A residue 635 LEU Chi-restraints excluded: chain C residue 529 VAL Chi-restraints excluded: chain C residue 547 LEU Chi-restraints excluded: chain C residue 566 ARG Chi-restraints excluded: chain I residue 529 VAL Chi-restraints excluded: chain I residue 539 HIS Chi-restraints excluded: chain J residue 9 VAL Chi-restraints excluded: chain J residue 43 VAL Chi-restraints excluded: chain J residue 66 THR Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 165 ILE Chi-restraints excluded: chain J residue 191 LYS Chi-restraints excluded: chain J residue 226 GLU Chi-restraints excluded: chain J residue 236 LEU Chi-restraints excluded: chain J residue 239 SER Chi-restraints excluded: chain J residue 303 THR Chi-restraints excluded: chain J residue 324 THR Chi-restraints excluded: chain L residue 17 VAL Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 121 GLN Chi-restraints excluded: chain L residue 167 GLU Chi-restraints excluded: chain L residue 190 MET Chi-restraints excluded: chain L residue 261 LEU Chi-restraints excluded: chain L residue 289 ILE Chi-restraints excluded: chain L residue 368 SER Chi-restraints excluded: chain M residue 9 VAL Chi-restraints excluded: chain M residue 10 CYS Chi-restraints excluded: chain M residue 17 VAL Chi-restraints excluded: chain M residue 59 GLN Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain M residue 72 GLU Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain M residue 162 ASN Chi-restraints excluded: chain M residue 219 VAL Chi-restraints excluded: chain M residue 221 LEU Chi-restraints excluded: chain M residue 237 GLU Chi-restraints excluded: chain M residue 324 THR Chi-restraints excluded: chain M residue 335 ARG Chi-restraints excluded: chain M residue 358 THR Chi-restraints excluded: chain N residue 30 VAL Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain N residue 110 LEU Chi-restraints excluded: chain N residue 142 LEU Chi-restraints excluded: chain N residue 162 ASN Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 185 LEU Chi-restraints excluded: chain N residue 189 LEU Chi-restraints excluded: chain N residue 219 VAL Chi-restraints excluded: chain N residue 226 GLU Chi-restraints excluded: chain N residue 241 GLU Chi-restraints excluded: chain N residue 267 ILE Chi-restraints excluded: chain N residue 349 LEU Chi-restraints excluded: chain N residue 351 THR Chi-restraints excluded: chain R residue 89 THR Chi-restraints excluded: chain R residue 107 GLU Chi-restraints excluded: chain R residue 129 VAL Chi-restraints excluded: chain R residue 151 ILE Chi-restraints excluded: chain R residue 165 ILE Chi-restraints excluded: chain R residue 180 LEU Chi-restraints excluded: chain R residue 238 LYS Chi-restraints excluded: chain R residue 324 THR Chi-restraints excluded: chain R residue 325 MET Chi-restraints excluded: chain R residue 335 ARG Chi-restraints excluded: chain R residue 370 VAL Chi-restraints excluded: chain S residue 17 VAL Chi-restraints excluded: chain S residue 30 VAL Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 151 ILE Chi-restraints excluded: chain S residue 165 ILE Chi-restraints excluded: chain S residue 189 LEU Chi-restraints excluded: chain S residue 205 GLU Chi-restraints excluded: chain S residue 269 MET Chi-restraints excluded: chain S residue 324 THR Chi-restraints excluded: chain S residue 349 LEU Chi-restraints excluded: chain S residue 355 MET Chi-restraints excluded: chain U residue 14 SER Chi-restraints excluded: chain U residue 159 VAL Chi-restraints excluded: chain U residue 165 ILE Chi-restraints excluded: chain U residue 178 LEU Chi-restraints excluded: chain U residue 202 THR Chi-restraints excluded: chain U residue 286 ASP Chi-restraints excluded: chain U residue 325 MET Chi-restraints excluded: chain U residue 326 LYS Chi-restraints excluded: chain U residue 349 LEU Chi-restraints excluded: chain W residue 8 LEU Chi-restraints excluded: chain W residue 16 LEU Chi-restraints excluded: chain W residue 65 LEU Chi-restraints excluded: chain W residue 72 GLU Chi-restraints excluded: chain W residue 107 GLU Chi-restraints excluded: chain W residue 123 MET Chi-restraints excluded: chain W residue 151 ILE Chi-restraints excluded: chain W residue 153 LEU Chi-restraints excluded: chain W residue 165 ILE Chi-restraints excluded: chain W residue 167 GLU Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain W residue 202 THR Chi-restraints excluded: chain W residue 261 LEU Chi-restraints excluded: chain W residue 269 MET Chi-restraints excluded: chain W residue 303 THR Chi-restraints excluded: chain W residue 318 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 248 optimal weight: 0.9990 chunk 267 optimal weight: 1.9990 chunk 16 optimal weight: 5.9990 chunk 251 optimal weight: 4.9990 chunk 32 optimal weight: 10.0000 chunk 160 optimal weight: 3.9990 chunk 25 optimal weight: 1.9990 chunk 322 optimal weight: 0.7980 chunk 85 optimal weight: 0.5980 chunk 21 optimal weight: 2.9990 chunk 245 optimal weight: 0.8980 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 539 HIS A 615 GLN C 539 HIS ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 296 ASN M 173 HIS ** N 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 162 ASN N 225 ASN ** R 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 173 HIS U 111 ASN U 115 ASN W 12 ASN W 111 ASN W 115 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3658 r_free = 0.3658 target = 0.119307 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3408 r_free = 0.3408 target = 0.102258 restraints weight = 56366.758| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3460 r_free = 0.3460 target = 0.105768 restraints weight = 25530.942| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3492 r_free = 0.3492 target = 0.107965 restraints weight = 14250.689| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 44)----------------| | r_work = 0.3513 r_free = 0.3513 target = 0.109394 restraints weight = 9217.754| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.3526 r_free = 0.3526 target = 0.110322 restraints weight = 6730.514| |-----------------------------------------------------------------------------| r_work (final): 0.3517 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7318 moved from start: 0.5079 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.106 28924 Z= 0.162 Angle : 0.751 15.633 39240 Z= 0.358 Chirality : 0.048 0.268 4380 Planarity : 0.004 0.050 5032 Dihedral : 6.707 106.326 4016 Min Nonbonded Distance : 1.838 Molprobity Statistics. All-atom Clashscore : 13.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.48 % Favored : 95.52 % Rotamer: Outliers : 4.58 % Allowed : 24.77 % Favored : 70.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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 aren not related in a simple way. whole: -0.62 (0.14), residues: 3568 helix: -0.11 (0.13), residues: 1428 sheet: -1.38 (0.22), residues: 568 loop : -0.07 (0.17), residues: 1572 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG N 210 TYR 0.036 0.002 TYR R 279 PHE 0.039 0.001 PHE L 31 TRP 0.090 0.002 TRP R 340 HIS 0.008 0.001 HIS J 161 Details of bonding type rmsd covalent geometry : bond 0.00359 (28924) covalent geometry : angle 0.75061 (39240) hydrogen bonds : bond 0.03276 ( 1120) hydrogen bonds : angle 5.22556 ( 2940) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1582 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 138 poor density : 1444 time to evaluate : 1.260 Fit side-chains TARDY: cannot create tardy model for: "LYS B 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LYS A 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LYS C 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 535 MET cc_start: 0.7822 (ptp) cc_final: 0.7165 (ptp) REVERT: B 606 LEU cc_start: 0.8226 (tp) cc_final: 0.7964 (tp) REVERT: B 612 HIS cc_start: 0.8380 (m-70) cc_final: 0.7925 (m90) REVERT: B 615 GLN cc_start: 0.7444 (mp10) cc_final: 0.6424 (mp10) REVERT: B 619 LEU cc_start: 0.8304 (mt) cc_final: 0.7987 (mt) REVERT: B 624 LEU cc_start: 0.8292 (OUTLIER) cc_final: 0.7928 (pp) REVERT: B 625 GLN cc_start: 0.7736 (tm-30) cc_final: 0.6959 (tm-30) REVERT: A 543 ARG cc_start: 0.7857 (ttt-90) cc_final: 0.7495 (ttt90) REVERT: A 547 LEU cc_start: 0.7811 (OUTLIER) cc_final: 0.7513 (mp) REVERT: A 566 ARG cc_start: 0.7229 (OUTLIER) cc_final: 0.7001 (pmt-80) REVERT: A 603 MET cc_start: 0.7434 (tpt) cc_final: 0.7182 (tpt) REVERT: A 607 LYS cc_start: 0.8358 (ttpp) cc_final: 0.7926 (ttpp) REVERT: A 612 HIS cc_start: 0.8397 (m-70) cc_final: 0.8095 (m90) REVERT: A 621 GLU cc_start: 0.7972 (tt0) cc_final: 0.7716 (tt0) REVERT: A 628 ARG cc_start: 0.7536 (ptm-80) cc_final: 0.7088 (ptm-80) REVERT: C 526 LEU cc_start: 0.8378 (mt) cc_final: 0.8137 (mt) REVERT: C 615 GLN cc_start: 0.7116 (mp10) cc_final: 0.6520 (mp10) REVERT: C 643 LEU cc_start: 0.7604 (mt) cc_final: 0.7297 (mt) REVERT: C 647 LEU cc_start: 0.8185 (mm) cc_final: 0.7868 (mm) REVERT: I 539 HIS cc_start: 0.6047 (OUTLIER) cc_final: 0.5599 (m90) REVERT: I 615 GLN cc_start: 0.7535 (mp10) cc_final: 0.7246 (mp10) REVERT: I 657 ARG cc_start: 0.7309 (mmm-85) cc_final: 0.6742 (mmm-85) REVERT: J 61 LYS cc_start: 0.8629 (mtpp) cc_final: 0.8299 (mtpp) REVERT: J 68 LYS cc_start: 0.7868 (OUTLIER) cc_final: 0.7638 (ptpp) REVERT: J 75 ILE cc_start: 0.8556 (mt) cc_final: 0.8329 (mp) REVERT: J 78 ASN cc_start: 0.7462 (t0) cc_final: 0.6893 (t0) REVERT: J 92 ASN cc_start: 0.8214 (m110) cc_final: 0.7826 (t0) REVERT: J 117 GLU cc_start: 0.7621 (mt-10) cc_final: 0.7123 (mm-30) REVERT: J 122 ILE cc_start: 0.8582 (OUTLIER) cc_final: 0.8061 (tp) REVERT: J 134 VAL cc_start: 0.8717 (t) cc_final: 0.8359 (p) REVERT: J 136 ILE cc_start: 0.8787 (mp) cc_final: 0.8344 (tp) REVERT: J 165 ILE cc_start: 0.8447 (OUTLIER) cc_final: 0.8088 (mt) REVERT: J 166 TYR cc_start: 0.7974 (t80) cc_final: 0.7305 (t80) REVERT: J 183 ARG cc_start: 0.7508 (ttm110) cc_final: 0.6878 (tpp80) REVERT: J 187 ASP cc_start: 0.7204 (m-30) cc_final: 0.6764 (m-30) REVERT: J 199 SER cc_start: 0.8299 (t) cc_final: 0.7974 (p) REVERT: J 213 LYS cc_start: 0.8316 (ttpt) cc_final: 0.8016 (ttpt) REVERT: J 221 LEU cc_start: 0.8560 (tp) cc_final: 0.8265 (tt) REVERT: J 226 GLU cc_start: 0.7311 (OUTLIER) cc_final: 0.6177 (tm-30) REVERT: J 238 LYS cc_start: 0.8440 (mmmm) cc_final: 0.8079 (mtmm) REVERT: J 256 ARG cc_start: 0.8223 (ttp-170) cc_final: 0.7869 (ttp80) REVERT: J 259 GLU cc_start: 0.7682 (mm-30) cc_final: 0.7192 (mm-30) REVERT: J 263 GLN cc_start: 0.8232 (mp10) cc_final: 0.7529 (mp10) REVERT: J 279 TYR cc_start: 0.8134 (t80) cc_final: 0.7301 (t80) REVERT: J 283 MET cc_start: 0.7283 (mmp) cc_final: 0.6868 (mmm) REVERT: J 284 LYS cc_start: 0.8524 (mttm) cc_final: 0.8014 (mmtt) REVERT: J 289 ILE cc_start: 0.8145 (mp) cc_final: 0.7639 (mp) REVERT: J 290 ARG cc_start: 0.7784 (mtt90) cc_final: 0.7465 (mtt-85) REVERT: J 291 LYS cc_start: 0.8377 (tttm) cc_final: 0.7822 (mmtt) REVERT: J 292 ASP cc_start: 0.7780 (m-30) cc_final: 0.7530 (m-30) REVERT: J 293 LEU cc_start: 0.8284 (mm) cc_final: 0.7873 (tp) REVERT: J 294 TYR cc_start: 0.8107 (m-10) cc_final: 0.7840 (m-80) REVERT: J 303 THR cc_start: 0.7693 (OUTLIER) cc_final: 0.7363 (p) REVERT: J 313 MET cc_start: 0.8198 (mmt) cc_final: 0.7901 (tpp) REVERT: J 323 SER cc_start: 0.7911 (p) cc_final: 0.7687 (m) REVERT: J 326 LYS cc_start: 0.8450 (mmtm) cc_final: 0.8240 (mmtm) REVERT: J 328 LYS cc_start: 0.7544 (mmtt) cc_final: 0.7217 (mmtt) REVERT: J 335 ARG cc_start: 0.7646 (mtm-85) cc_final: 0.7355 (mtm180) REVERT: L 34 ILE cc_start: 0.8651 (mt) cc_final: 0.8000 (tp) REVERT: L 39 ARG cc_start: 0.7392 (OUTLIER) cc_final: 0.6842 (ptp90) REVERT: L 61 LYS cc_start: 0.8156 (mtpp) cc_final: 0.7801 (mtpp) REVERT: L 76 ILE cc_start: 0.8584 (mt) cc_final: 0.7968 (mm) REVERT: L 79 TRP cc_start: 0.8729 (m100) cc_final: 0.8298 (m100) REVERT: L 82 MET cc_start: 0.7796 (tpt) cc_final: 0.7299 (tpt) REVERT: L 88 HIS cc_start: 0.8605 (t-90) cc_final: 0.8102 (t-90) REVERT: L 92 ASN cc_start: 0.7674 (m110) cc_final: 0.7145 (m110) REVERT: L 100 GLU cc_start: 0.7909 (mp0) cc_final: 0.7466 (mp0) REVERT: L 113 LYS cc_start: 0.8269 (mttm) cc_final: 0.8023 (mmmm) REVERT: L 119 MET cc_start: 0.7690 (ttm) cc_final: 0.7340 (ttm) REVERT: L 162 ASN cc_start: 0.7469 (m-40) cc_final: 0.7027 (m-40) REVERT: L 176 MET cc_start: 0.6636 (mtp) cc_final: 0.6168 (mtp) REVERT: L 191 LYS cc_start: 0.8486 (mtpt) cc_final: 0.8139 (ttpp) REVERT: L 192 ILE cc_start: 0.8620 (pt) cc_final: 0.8228 (tp) REVERT: L 196 ARG cc_start: 0.7746 (mtp85) cc_final: 0.7544 (mtp85) REVERT: L 222 ASP cc_start: 0.7947 (t0) cc_final: 0.7561 (t0) REVERT: L 227 MET cc_start: 0.8185 (mmm) cc_final: 0.7813 (mmm) REVERT: L 247 VAL cc_start: 0.8495 (OUTLIER) cc_final: 0.8255 (t) REVERT: L 263 GLN cc_start: 0.7931 (mp10) cc_final: 0.7547 (mp10) REVERT: L 266 PHE cc_start: 0.8774 (m-80) cc_final: 0.8484 (m-80) REVERT: L 276 GLU cc_start: 0.7483 (tt0) cc_final: 0.6969 (tt0) REVERT: L 280 ASN cc_start: 0.8328 (m-40) cc_final: 0.7556 (m110) REVERT: L 283 MET cc_start: 0.7426 (mmm) cc_final: 0.6761 (mmm) REVERT: L 287 ILE cc_start: 0.7999 (tt) cc_final: 0.7684 (pt) REVERT: L 289 ILE cc_start: 0.8464 (mt) cc_final: 0.8120 (pt) REVERT: L 291 LYS cc_start: 0.8724 (tttm) cc_final: 0.8346 (tptm) REVERT: L 312 ARG cc_start: 0.8310 (ttt-90) cc_final: 0.8067 (ttt-90) REVERT: L 314 GLN cc_start: 0.8268 (tt0) cc_final: 0.7932 (tt0) REVERT: L 316 GLU cc_start: 0.7700 (tp30) cc_final: 0.7466 (tp30) REVERT: L 328 LYS cc_start: 0.8141 (mmtt) cc_final: 0.7659 (mmtt) REVERT: L 337 TYR cc_start: 0.8011 (m-10) cc_final: 0.7637 (m-10) REVERT: L 340 TRP cc_start: 0.8028 (t60) cc_final: 0.7505 (t60) REVERT: L 359 LYS cc_start: 0.8149 (ttmm) cc_final: 0.7715 (ttmm) REVERT: L 368 SER cc_start: 0.8681 (p) cc_final: 0.8052 (t) REVERT: M 17 VAL cc_start: 0.8853 (m) cc_final: 0.8545 (p) REVERT: M 37 ARG cc_start: 0.8190 (mmt90) cc_final: 0.7522 (mpt180) REVERT: M 44 MET cc_start: 0.7742 (mmm) cc_final: 0.7411 (mmm) REVERT: M 50 LYS cc_start: 0.8117 (tptt) cc_final: 0.7818 (tptt) REVERT: M 54 VAL cc_start: 0.8370 (m) cc_final: 0.8027 (p) REVERT: M 61 LYS cc_start: 0.8636 (mtpp) cc_final: 0.8165 (mtmm) REVERT: M 62 ARG cc_start: 0.8373 (ttp-110) cc_final: 0.8076 (ptp-170) REVERT: M 68 LYS cc_start: 0.8065 (ptpp) cc_final: 0.7822 (ptpp) REVERT: M 76 ILE cc_start: 0.8268 (mt) cc_final: 0.7441 (tp) REVERT: M 79 TRP cc_start: 0.8044 (m100) cc_final: 0.7088 (m100) REVERT: M 82 MET cc_start: 0.7724 (tpt) cc_final: 0.7111 (tpp) REVERT: M 99 GLU cc_start: 0.7456 (mp0) cc_final: 0.6633 (mp0) REVERT: M 100 GLU cc_start: 0.6871 (tm-30) cc_final: 0.6095 (tm-30) REVERT: M 101 HIS cc_start: 0.8174 (m90) cc_final: 0.7702 (m90) REVERT: M 105 LEU cc_start: 0.8491 (mt) cc_final: 0.8166 (mm) REVERT: M 106 THR cc_start: 0.7891 (p) cc_final: 0.7651 (t) REVERT: M 115 ASN cc_start: 0.7883 (t0) cc_final: 0.7653 (t0) REVERT: M 117 GLU cc_start: 0.7859 (mt-10) cc_final: 0.7477 (mt-10) REVERT: M 121 GLN cc_start: 0.7882 (tm-30) cc_final: 0.6625 (tm-30) REVERT: M 125 GLU cc_start: 0.6860 (mp0) cc_final: 0.6575 (mp0) REVERT: M 128 ASN cc_start: 0.7585 (m-40) cc_final: 0.6677 (p0) REVERT: M 134 VAL cc_start: 0.8235 (t) cc_final: 0.8007 (p) REVERT: M 186 THR cc_start: 0.8263 (m) cc_final: 0.8056 (p) REVERT: M 198 TYR cc_start: 0.8038 (m-80) cc_final: 0.7811 (m-80) REVERT: M 199 SER cc_start: 0.8778 (t) cc_final: 0.8473 (p) REVERT: M 214 GLU cc_start: 0.7824 (pt0) cc_final: 0.7477 (pt0) REVERT: M 221 LEU cc_start: 0.8599 (OUTLIER) cc_final: 0.8361 (tp) REVERT: M 224 GLU cc_start: 0.7759 (mm-30) cc_final: 0.7421 (mm-30) REVERT: M 226 GLU cc_start: 0.7698 (mm-30) cc_final: 0.6863 (tm-30) REVERT: M 232 SER cc_start: 0.8364 (t) cc_final: 0.7965 (p) REVERT: M 252 ASN cc_start: 0.8546 (p0) cc_final: 0.7964 (p0) REVERT: M 256 ARG cc_start: 0.8021 (ttm-80) cc_final: 0.7808 (mtm-85) REVERT: M 280 ASN cc_start: 0.7637 (m110) cc_final: 0.7377 (m110) REVERT: M 283 MET cc_start: 0.7539 (mmm) cc_final: 0.6778 (mmm) REVERT: M 284 LYS cc_start: 0.8293 (mttm) cc_final: 0.7946 (ttmt) REVERT: M 288 ASP cc_start: 0.7452 (t70) cc_final: 0.6858 (t0) REVERT: M 290 ARG cc_start: 0.7941 (mtt90) cc_final: 0.7670 (mtt180) REVERT: M 293 LEU cc_start: 0.8546 (mt) cc_final: 0.8308 (mt) REVERT: M 315 LYS cc_start: 0.8543 (tmmt) cc_final: 0.8188 (ttmt) REVERT: M 328 LYS cc_start: 0.7700 (mmtt) cc_final: 0.7464 (mmtp) REVERT: M 341 ILE cc_start: 0.8678 (mt) cc_final: 0.8449 (mm) REVERT: M 346 LEU cc_start: 0.8421 (tp) cc_final: 0.8090 (tt) REVERT: M 352 PHE cc_start: 0.7196 (t80) cc_final: 0.6880 (t80) REVERT: M 356 TRP cc_start: 0.7425 (m100) cc_final: 0.7046 (m100) REVERT: M 363 ASP cc_start: 0.7563 (p0) cc_final: 0.6775 (p0) REVERT: M 364 GLU cc_start: 0.8011 (pm20) cc_final: 0.7487 (pm20) REVERT: N 9 VAL cc_start: 0.7893 (m) cc_final: 0.7645 (p) REVERT: N 18 LYS cc_start: 0.7683 (mtmm) cc_final: 0.7394 (mtmm) REVERT: N 31 PHE cc_start: 0.7787 (p90) cc_final: 0.7367 (p90) REVERT: N 34 ILE cc_start: 0.8536 (mt) cc_final: 0.8209 (tp) REVERT: N 57 GLU cc_start: 0.7771 (pt0) cc_final: 0.7470 (pt0) REVERT: N 66 THR cc_start: 0.8168 (OUTLIER) cc_final: 0.7754 (p) REVERT: N 84 LYS cc_start: 0.8697 (ttmm) cc_final: 0.8468 (tppt) REVERT: N 92 ASN cc_start: 0.6850 (m110) cc_final: 0.6540 (m110) REVERT: N 93 GLU cc_start: 0.7072 (pt0) cc_final: 0.6686 (pt0) REVERT: N 95 ARG cc_start: 0.7715 (mtt90) cc_final: 0.7377 (ptp90) REVERT: N 100 GLU cc_start: 0.7346 (tm-30) cc_final: 0.6938 (tm-30) REVERT: N 105 LEU cc_start: 0.8583 (mt) cc_final: 0.8274 (mt) REVERT: N 107 GLU cc_start: 0.7019 (pt0) cc_final: 0.6677 (pt0) REVERT: N 111 ASN cc_start: 0.7872 (p0) cc_final: 0.7380 (p0) REVERT: N 116 ARG cc_start: 0.7941 (ttm110) cc_final: 0.7282 (mtm-85) REVERT: N 117 GLU cc_start: 0.7969 (mt-10) cc_final: 0.7549 (mt-10) REVERT: N 121 GLN cc_start: 0.7723 (tm-30) cc_final: 0.7267 (tm-30) REVERT: N 123 MET cc_start: 0.7737 (tpt) cc_final: 0.7346 (tpt) REVERT: N 132 MET cc_start: 0.7147 (ppp) cc_final: 0.6864 (ppp) REVERT: N 147 ARG cc_start: 0.7892 (ttm170) cc_final: 0.7661 (ptp90) REVERT: N 153 LEU cc_start: 0.8587 (tt) cc_final: 0.8348 (tt) REVERT: N 155 SER cc_start: 0.7960 (t) cc_final: 0.7541 (t) REVERT: N 167 GLU cc_start: 0.7451 (pt0) cc_final: 0.7035 (pt0) REVERT: N 175 ILE cc_start: 0.8861 (mt) cc_final: 0.8415 (tt) REVERT: N 183 ARG cc_start: 0.7488 (mmm-85) cc_final: 0.7201 (mmm-85) REVERT: N 186 THR cc_start: 0.7980 (m) cc_final: 0.7457 (m) REVERT: N 189 LEU cc_start: 0.8601 (OUTLIER) cc_final: 0.8287 (tp) REVERT: N 191 LYS cc_start: 0.8366 (mtpt) cc_final: 0.7568 (mtpt) REVERT: N 195 GLU cc_start: 0.7410 (mm-30) cc_final: 0.7090 (mm-30) REVERT: N 196 ARG cc_start: 0.7872 (ttm170) cc_final: 0.7441 (mtt90) REVERT: N 206 ARG cc_start: 0.7895 (ttm-80) cc_final: 0.7612 (ttp80) REVERT: N 207 GLU cc_start: 0.7456 (tp30) cc_final: 0.6643 (tp30) REVERT: N 211 ASP cc_start: 0.7661 (m-30) cc_final: 0.6617 (m-30) REVERT: N 213 LYS cc_start: 0.8595 (ttpt) cc_final: 0.8196 (ttpt) REVERT: N 226 GLU cc_start: 0.7470 (OUTLIER) cc_final: 0.6856 (tm-30) REVERT: N 229 THR cc_start: 0.8285 (m) cc_final: 0.8017 (p) REVERT: N 253 GLU cc_start: 0.7703 (mp0) cc_final: 0.7275 (mp0) REVERT: N 261 LEU cc_start: 0.8604 (mt) cc_final: 0.8346 (mp) REVERT: N 263 GLN cc_start: 0.7890 (mp10) cc_final: 0.6872 (mt0) REVERT: N 266 PHE cc_start: 0.8217 (m-10) cc_final: 0.7846 (m-10) REVERT: N 275 HIS cc_start: 0.8178 (p90) cc_final: 0.7896 (p90) REVERT: N 276 GLU cc_start: 0.7637 (tt0) cc_final: 0.7195 (tt0) REVERT: N 292 ASP cc_start: 0.8194 (m-30) cc_final: 0.7503 (m-30) REVERT: N 296 ASN cc_start: 0.8282 (m110) cc_final: 0.7896 (m110) REVERT: N 313 MET cc_start: 0.8118 (mmm) cc_final: 0.7795 (tpp) REVERT: N 316 GLU cc_start: 0.8006 (tp30) cc_final: 0.6906 (tp30) REVERT: N 334 GLU cc_start: 0.8135 (mp0) cc_final: 0.7560 (mp0) REVERT: N 338 SER cc_start: 0.8282 (p) cc_final: 0.7912 (m) REVERT: N 345 ILE cc_start: 0.8836 (mt) cc_final: 0.8611 (tt) REVERT: N 349 LEU cc_start: 0.8412 (mp) cc_final: 0.8006 (mt) REVERT: N 358 THR cc_start: 0.7977 (p) cc_final: 0.7339 (t) REVERT: N 361 GLU cc_start: 0.7824 (pt0) cc_final: 0.7496 (pt0) REVERT: N 372 ARG cc_start: 0.7876 (ptp90) cc_final: 0.7328 (ptp90) REVERT: R 50 LYS cc_start: 0.8360 (tptt) cc_final: 0.7861 (tptp) REVERT: R 87 HIS cc_start: 0.8289 (t-90) cc_final: 0.8032 (t-90) REVERT: R 92 ASN cc_start: 0.8082 (m110) cc_final: 0.7565 (m110) REVERT: R 105 LEU cc_start: 0.8268 (mt) cc_final: 0.7705 (tp) REVERT: R 115 ASN cc_start: 0.8025 (t0) cc_final: 0.7483 (t0) REVERT: R 118 LYS cc_start: 0.8369 (tptm) cc_final: 0.7528 (tptm) REVERT: R 129 VAL cc_start: 0.8040 (OUTLIER) cc_final: 0.7716 (p) REVERT: R 136 ILE cc_start: 0.8569 (mp) cc_final: 0.8165 (mt) REVERT: R 151 ILE cc_start: 0.7035 (OUTLIER) cc_final: 0.6769 (pt) REVERT: R 159 VAL cc_start: 0.8441 (p) cc_final: 0.8040 (t) REVERT: R 176 MET cc_start: 0.6610 (mtp) cc_final: 0.6307 (mtp) REVERT: R 191 LYS cc_start: 0.8568 (mtpt) cc_final: 0.8237 (mtpt) REVERT: R 192 ILE cc_start: 0.8657 (pt) cc_final: 0.8076 (mm) REVERT: R 198 TYR cc_start: 0.7890 (m-80) cc_final: 0.7460 (m-80) REVERT: R 205 GLU cc_start: 0.7467 (mp0) cc_final: 0.6930 (mp0) REVERT: R 218 TYR cc_start: 0.7716 (p90) cc_final: 0.7438 (p90) REVERT: R 223 PHE cc_start: 0.8143 (t80) cc_final: 0.7735 (t80) REVERT: R 224 GLU cc_start: 0.7819 (mm-30) cc_final: 0.7366 (mm-30) REVERT: R 225 ASN cc_start: 0.8823 (t0) cc_final: 0.8529 (t0) REVERT: R 226 GLU cc_start: 0.7529 (tm-30) cc_final: 0.7082 (tm-30) REVERT: R 240 TYR cc_start: 0.7457 (t80) cc_final: 0.7083 (t80) REVERT: R 255 PHE cc_start: 0.6862 (p90) cc_final: 0.6251 (p90) REVERT: R 265 SER cc_start: 0.8487 (p) cc_final: 0.8238 (p) REVERT: R 274 ILE cc_start: 0.8579 (pt) cc_final: 0.8347 (pt) REVERT: R 275 HIS cc_start: 0.8429 (p90) cc_final: 0.7248 (p90) REVERT: R 278 THR cc_start: 0.8288 (m) cc_final: 0.7912 (p) REVERT: R 281 SER cc_start: 0.8604 (t) cc_final: 0.8397 (p) REVERT: R 297 ASN cc_start: 0.6868 (m-40) cc_final: 0.6505 (m-40) REVERT: R 315 LYS cc_start: 0.8647 (tmmt) cc_final: 0.8340 (ptmm) REVERT: R 316 GLU cc_start: 0.8162 (tp30) cc_final: 0.7675 (tp30) REVERT: R 328 LYS cc_start: 0.8557 (mmtt) cc_final: 0.8184 (mmtt) REVERT: R 330 ILE cc_start: 0.8306 (mm) cc_final: 0.8106 (mt) REVERT: R 349 LEU cc_start: 0.8964 (OUTLIER) cc_final: 0.8467 (mp) REVERT: R 353 GLN cc_start: 0.7580 (mp10) cc_final: 0.7142 (mp10) REVERT: R 361 GLU cc_start: 0.7905 (pt0) cc_final: 0.7635 (pt0) REVERT: S 24 ASP cc_start: 0.7215 (t0) cc_final: 0.6742 (t0) REVERT: S 33 SER cc_start: 0.8529 (t) cc_final: 0.7952 (p) REVERT: S 69 TYR cc_start: 0.8261 (m-80) cc_final: 0.7967 (m-80) REVERT: S 72 GLU cc_start: 0.7519 (pt0) cc_final: 0.7109 (pp20) REVERT: S 78 ASN cc_start: 0.7646 (t0) cc_final: 0.6758 (t0) REVERT: S 81 ASP cc_start: 0.7747 (m-30) cc_final: 0.7163 (m-30) REVERT: S 83 GLU cc_start: 0.8105 (mt-10) cc_final: 0.7573 (mt-10) REVERT: S 85 ILE cc_start: 0.8798 (tt) cc_final: 0.8175 (pt) REVERT: S 91 TYR cc_start: 0.8251 (m-80) cc_final: 0.7785 (m-80) REVERT: S 107 GLU cc_start: 0.7494 (pt0) cc_final: 0.7214 (pt0) REVERT: S 113 LYS cc_start: 0.8202 (mttm) cc_final: 0.7563 (mttm) REVERT: S 125 GLU cc_start: 0.6927 (mp0) cc_final: 0.6036 (mp0) REVERT: S 137 GLN cc_start: 0.7969 (mm110) cc_final: 0.7727 (mm-40) REVERT: S 139 VAL cc_start: 0.8615 (m) cc_final: 0.8394 (p) REVERT: S 143 TYR cc_start: 0.8097 (m-80) cc_final: 0.7611 (m-80) REVERT: S 151 ILE cc_start: 0.8324 (OUTLIER) cc_final: 0.8082 (pt) REVERT: S 169 TYR cc_start: 0.7879 (m-80) cc_final: 0.7475 (m-80) REVERT: S 184 ASP cc_start: 0.7576 (m-30) cc_final: 0.7271 (m-30) REVERT: S 195 GLU cc_start: 0.7305 (mm-30) cc_final: 0.6838 (mm-30) REVERT: S 196 ARG cc_start: 0.7781 (mtt180) cc_final: 0.7449 (mtt180) REVERT: S 207 GLU cc_start: 0.7064 (tp30) cc_final: 0.5665 (tp30) REVERT: S 210 ARG cc_start: 0.8093 (ttp80) cc_final: 0.7487 (ttp-110) REVERT: S 214 GLU cc_start: 0.7892 (pt0) cc_final: 0.7442 (pt0) REVERT: S 225 ASN cc_start: 0.8422 (t0) cc_final: 0.7857 (t0) REVERT: S 226 GLU cc_start: 0.7453 (tm-30) cc_final: 0.7218 (tm-30) REVERT: S 255 PHE cc_start: 0.8147 (p90) cc_final: 0.7329 (p90) REVERT: S 259 GLU cc_start: 0.7495 (mm-30) cc_final: 0.7226 (mm-30) REVERT: S 263 GLN cc_start: 0.8152 (mm-40) cc_final: 0.7762 (mt0) REVERT: S 284 LYS cc_start: 0.8373 (ttmm) cc_final: 0.8052 (ttmm) REVERT: S 286 ASP cc_start: 0.7053 (m-30) cc_final: 0.6850 (m-30) REVERT: S 288 ASP cc_start: 0.7217 (t0) cc_final: 0.6782 (t0) REVERT: S 292 ASP cc_start: 0.7769 (m-30) cc_final: 0.7526 (m-30) REVERT: S 296 ASN cc_start: 0.8213 (m-40) cc_final: 0.7880 (m-40) REVERT: S 297 ASN cc_start: 0.7401 (m-40) cc_final: 0.6967 (m-40) REVERT: S 315 LYS cc_start: 0.8885 (tmmt) cc_final: 0.8649 (ttpp) REVERT: S 317 ILE cc_start: 0.8788 (mt) cc_final: 0.8470 (tp) REVERT: S 325 MET cc_start: 0.6969 (ppp) cc_final: 0.6703 (ppp) REVERT: S 337 TYR cc_start: 0.7232 (m-10) cc_final: 0.6731 (m-80) REVERT: S 346 LEU cc_start: 0.8443 (tp) cc_final: 0.7884 (tt) REVERT: S 349 LEU cc_start: 0.8587 (OUTLIER) cc_final: 0.8187 (mt) REVERT: S 356 TRP cc_start: 0.7746 (m100) cc_final: 0.6937 (m100) REVERT: S 360 GLN cc_start: 0.7421 (pp30) cc_final: 0.7112 (pp30) REVERT: S 372 ARG cc_start: 0.7705 (ptp90) cc_final: 0.7277 (mtm-85) REVERT: U 12 ASN cc_start: 0.7999 (m-40) cc_final: 0.7644 (m-40) REVERT: U 31 PHE cc_start: 0.8353 (p90) cc_final: 0.8139 (p90) REVERT: U 51 ASP cc_start: 0.8160 (p0) cc_final: 0.7910 (p0) REVERT: U 53 TYR cc_start: 0.7800 (m-80) cc_final: 0.7523 (m-80) REVERT: U 62 ARG cc_start: 0.8076 (ptt180) cc_final: 0.7621 (ptp90) REVERT: U 68 LYS cc_start: 0.8047 (ptpp) cc_final: 0.7609 (mtmm) REVERT: U 77 THR cc_start: 0.7936 (m) cc_final: 0.7672 (p) REVERT: U 117 GLU cc_start: 0.7686 (mt-10) cc_final: 0.7258 (mt-10) REVERT: U 118 LYS cc_start: 0.8118 (tptm) cc_final: 0.7346 (tptm) REVERT: U 122 ILE cc_start: 0.8513 (tt) cc_final: 0.8224 (tt) REVERT: U 134 VAL cc_start: 0.8092 (t) cc_final: 0.7818 (m) REVERT: U 139 VAL cc_start: 0.8192 (m) cc_final: 0.7693 (t) REVERT: U 140 LEU cc_start: 0.8364 (mt) cc_final: 0.8136 (mm) REVERT: U 143 TYR cc_start: 0.8284 (m-80) cc_final: 0.7025 (m-80) REVERT: U 154 ASP cc_start: 0.7697 (t0) cc_final: 0.7132 (t0) REVERT: U 171 LEU cc_start: 0.8417 (mm) cc_final: 0.8084 (mp) REVERT: U 177 ARG cc_start: 0.8175 (tmm-80) cc_final: 0.7695 (ttt180) REVERT: U 184 ASP cc_start: 0.7907 (m-30) cc_final: 0.7627 (m-30) REVERT: U 191 LYS cc_start: 0.8625 (mtpt) cc_final: 0.8354 (tttp) REVERT: U 205 GLU cc_start: 0.7131 (mp0) cc_final: 0.6595 (mp0) REVERT: U 226 GLU cc_start: 0.7254 (tm-30) cc_final: 0.6686 (tm-30) REVERT: U 227 MET cc_start: 0.7723 (tmm) cc_final: 0.7208 (tmm) REVERT: U 236 LEU cc_start: 0.8626 (tp) cc_final: 0.8409 (tp) REVERT: U 240 TYR cc_start: 0.8182 (t80) cc_final: 0.7702 (t80) REVERT: U 259 GLU cc_start: 0.8091 (mm-30) cc_final: 0.7549 (tp30) REVERT: U 265 SER cc_start: 0.8584 (p) cc_final: 0.8310 (p) REVERT: U 284 LYS cc_start: 0.8071 (mttm) cc_final: 0.7571 (mtmt) REVERT: U 290 ARG cc_start: 0.8253 (mtt90) cc_final: 0.7532 (mtt-85) REVERT: U 294 TYR cc_start: 0.8099 (m-80) cc_final: 0.7615 (m-80) REVERT: U 305 MET cc_start: 0.7771 (mmm) cc_final: 0.7556 (tpp) REVERT: U 309 ILE cc_start: 0.8559 (tp) cc_final: 0.8174 (tt) REVERT: U 315 LYS cc_start: 0.8139 (tmmt) cc_final: 0.7681 (tmmt) REVERT: U 316 GLU cc_start: 0.7247 (tp30) cc_final: 0.6776 (mt-10) REVERT: U 356 TRP cc_start: 0.7065 (m100) cc_final: 0.6764 (m100) REVERT: U 359 LYS cc_start: 0.8175 (ttmm) cc_final: 0.7776 (ttmm) REVERT: W 28 ARG cc_start: 0.8116 (mmm-85) cc_final: 0.7678 (mmm-85) REVERT: W 30 VAL cc_start: 0.8643 (p) cc_final: 0.8377 (m) REVERT: W 61 LYS cc_start: 0.8384 (mtpp) cc_final: 0.8039 (mttp) REVERT: W 68 LYS cc_start: 0.8509 (mtmm) cc_final: 0.8166 (mtpp) REVERT: W 83 GLU cc_start: 0.7665 (mt-10) cc_final: 0.7381 (mt-10) REVERT: W 110 LEU cc_start: 0.8235 (mp) cc_final: 0.7983 (tp) REVERT: W 118 LYS cc_start: 0.8503 (tptm) cc_final: 0.7678 (tptm) REVERT: W 163 VAL cc_start: 0.8588 (t) cc_final: 0.8310 (m) REVERT: W 167 GLU cc_start: 0.7769 (OUTLIER) cc_final: 0.7440 (pp20) REVERT: W 176 MET cc_start: 0.6812 (mtt) cc_final: 0.5985 (mtt) REVERT: W 183 ARG cc_start: 0.7484 (tpp80) cc_final: 0.7142 (tpp80) REVERT: W 191 LYS cc_start: 0.8568 (mtpt) cc_final: 0.7839 (mtpt) REVERT: W 195 GLU cc_start: 0.7556 (mm-30) cc_final: 0.7226 (mm-30) REVERT: W 196 ARG cc_start: 0.7773 (ttm170) cc_final: 0.7436 (ttm170) REVERT: W 214 GLU cc_start: 0.7662 (pt0) cc_final: 0.6781 (pp20) REVERT: W 215 LYS cc_start: 0.8409 (mmtt) cc_final: 0.7208 (mmtt) REVERT: W 223 PHE cc_start: 0.8407 (t80) cc_final: 0.7978 (t80) REVERT: W 224 GLU cc_start: 0.7640 (mm-30) cc_final: 0.7153 (tp30) REVERT: W 252 ASN cc_start: 0.8778 (p0) cc_final: 0.8144 (p0) REVERT: W 253 GLU cc_start: 0.8152 (mp0) cc_final: 0.7345 (mp0) REVERT: W 260 THR cc_start: 0.8601 (m) cc_final: 0.8269 (t) REVERT: W 262 PHE cc_start: 0.8388 (m-80) cc_final: 0.8055 (m-80) REVERT: W 276 GLU cc_start: 0.8096 (tt0) cc_final: 0.7651 (tt0) REVERT: W 280 ASN cc_start: 0.8414 (m-40) cc_final: 0.8154 (m110) REVERT: W 281 SER cc_start: 0.8277 (t) cc_final: 0.7225 (m) REVERT: W 283 MET cc_start: 0.7779 (mmm) cc_final: 0.7509 (mmm) REVERT: W 284 LYS cc_start: 0.8246 (mttm) cc_final: 0.7902 (mttm) REVERT: W 290 ARG cc_start: 0.8264 (mtt90) cc_final: 0.7892 (mmt90) REVERT: W 305 MET cc_start: 0.7831 (mmm) cc_final: 0.7516 (mmm) REVERT: W 314 GLN cc_start: 0.8009 (tm-30) cc_final: 0.7624 (tm-30) REVERT: W 316 GLU cc_start: 0.7899 (tp30) cc_final: 0.7660 (tp30) REVERT: W 335 ARG cc_start: 0.7033 (mtm-85) cc_final: 0.6715 (mtm-85) REVERT: W 336 LYS cc_start: 0.8150 (tttp) cc_final: 0.7880 (tttp) REVERT: W 345 ILE cc_start: 0.8659 (mt) cc_final: 0.8339 (mt) REVERT: W 357 ILE cc_start: 0.7326 (mt) cc_final: 0.7075 (mt) outliers start: 138 outliers final: 88 residues processed: 1478 average time/residue: 0.2291 time to fit residues: 511.5801 Evaluate side-chains 1513 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 109 poor density : 1404 time to evaluate : 1.305 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 529 VAL Chi-restraints excluded: chain B residue 536 HIS Chi-restraints excluded: chain B residue 538 MET Chi-restraints excluded: chain B residue 539 HIS Chi-restraints excluded: chain B residue 604 GLU Chi-restraints excluded: chain B residue 624 LEU Chi-restraints excluded: chain A residue 529 VAL Chi-restraints excluded: chain A residue 547 LEU Chi-restraints excluded: chain A residue 566 ARG Chi-restraints excluded: chain A residue 624 LEU Chi-restraints excluded: chain C residue 529 VAL Chi-restraints excluded: chain C residue 539 HIS Chi-restraints excluded: chain C residue 547 LEU Chi-restraints excluded: chain C residue 566 ARG Chi-restraints excluded: chain I residue 529 VAL Chi-restraints excluded: chain I residue 539 HIS Chi-restraints excluded: chain J residue 6 THR Chi-restraints excluded: chain J residue 9 VAL Chi-restraints excluded: chain J residue 66 THR Chi-restraints excluded: chain J residue 68 LYS Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 165 ILE Chi-restraints excluded: chain J residue 226 GLU Chi-restraints excluded: chain J residue 303 THR Chi-restraints excluded: chain J residue 324 THR Chi-restraints excluded: chain L residue 17 VAL Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 83 GLU Chi-restraints excluded: chain L residue 89 THR Chi-restraints excluded: chain L residue 121 GLN Chi-restraints excluded: chain L residue 142 LEU Chi-restraints excluded: chain L residue 167 GLU Chi-restraints excluded: chain L residue 247 VAL Chi-restraints excluded: chain M residue 10 CYS Chi-restraints excluded: chain M residue 59 GLN Chi-restraints excluded: chain M residue 94 LEU Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain M residue 162 ASN Chi-restraints excluded: chain M residue 191 LYS Chi-restraints excluded: chain M residue 219 VAL Chi-restraints excluded: chain M residue 221 LEU Chi-restraints excluded: chain M residue 237 GLU Chi-restraints excluded: chain N residue 17 VAL Chi-restraints excluded: chain N residue 30 VAL Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain N residue 110 LEU Chi-restraints excluded: chain N residue 142 LEU Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 185 LEU Chi-restraints excluded: chain N residue 189 LEU Chi-restraints excluded: chain N residue 219 VAL Chi-restraints excluded: chain N residue 226 GLU Chi-restraints excluded: chain N residue 241 GLU Chi-restraints excluded: chain N residue 248 ILE Chi-restraints excluded: chain N residue 267 ILE Chi-restraints excluded: chain N residue 328 LYS Chi-restraints excluded: chain R residue 65 LEU Chi-restraints excluded: chain R residue 89 THR Chi-restraints excluded: chain R residue 94 LEU Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain R residue 107 GLU Chi-restraints excluded: chain R residue 129 VAL Chi-restraints excluded: chain R residue 151 ILE Chi-restraints excluded: chain R residue 165 ILE Chi-restraints excluded: chain R residue 180 LEU Chi-restraints excluded: chain R residue 241 GLU Chi-restraints excluded: chain R residue 247 VAL Chi-restraints excluded: chain R residue 286 ASP Chi-restraints excluded: chain R residue 324 THR Chi-restraints excluded: chain R residue 325 MET Chi-restraints excluded: chain R residue 335 ARG Chi-restraints excluded: chain R residue 349 LEU Chi-restraints excluded: chain R residue 370 VAL Chi-restraints excluded: chain S residue 30 VAL Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 124 PHE Chi-restraints excluded: chain S residue 151 ILE Chi-restraints excluded: chain S residue 165 ILE Chi-restraints excluded: chain S residue 189 LEU Chi-restraints excluded: chain S residue 205 GLU Chi-restraints excluded: chain S residue 229 THR Chi-restraints excluded: chain S residue 324 THR Chi-restraints excluded: chain S residue 349 LEU Chi-restraints excluded: chain S residue 355 MET Chi-restraints excluded: chain U residue 14 SER Chi-restraints excluded: chain U residue 17 VAL Chi-restraints excluded: chain U residue 142 LEU Chi-restraints excluded: chain U residue 159 VAL Chi-restraints excluded: chain U residue 165 ILE Chi-restraints excluded: chain U residue 202 THR Chi-restraints excluded: chain U residue 326 LYS Chi-restraints excluded: chain W residue 8 LEU Chi-restraints excluded: chain W residue 12 ASN Chi-restraints excluded: chain W residue 16 LEU Chi-restraints excluded: chain W residue 65 LEU Chi-restraints excluded: chain W residue 72 GLU Chi-restraints excluded: chain W residue 107 GLU Chi-restraints excluded: chain W residue 123 MET Chi-restraints excluded: chain W residue 136 ILE Chi-restraints excluded: chain W residue 151 ILE Chi-restraints excluded: chain W residue 153 LEU Chi-restraints excluded: chain W residue 165 ILE Chi-restraints excluded: chain W residue 167 GLU Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain W residue 269 MET Chi-restraints excluded: chain W residue 359 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 337 optimal weight: 0.0060 chunk 28 optimal weight: 0.8980 chunk 127 optimal weight: 2.9990 chunk 179 optimal weight: 7.9990 chunk 148 optimal weight: 2.9990 chunk 358 optimal weight: 2.9990 chunk 35 optimal weight: 4.9990 chunk 227 optimal weight: 8.9990 chunk 272 optimal weight: 3.9990 chunk 8 optimal weight: 7.9990 chunk 338 optimal weight: 6.9990 overall best weight: 1.9802 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 615 GLN C 539 HIS I 522 GLN ** L 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 88 HIS M 173 HIS ** N 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 162 ASN ** R 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 173 HIS S 59 GLN S 92 ASN S 173 HIS S 246 GLN S 280 ASN ** U 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 280 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3627 r_free = 0.3627 target = 0.117278 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3375 r_free = 0.3375 target = 0.100247 restraints weight = 56713.641| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3428 r_free = 0.3428 target = 0.103717 restraints weight = 25610.366| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 42)----------------| | r_work = 0.3459 r_free = 0.3459 target = 0.105868 restraints weight = 14238.861| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 49)----------------| | r_work = 0.3480 r_free = 0.3480 target = 0.107268 restraints weight = 9213.495| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 43)----------------| | r_work = 0.3493 r_free = 0.3493 target = 0.108175 restraints weight = 6742.499| |-----------------------------------------------------------------------------| r_work (final): 0.3485 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7358 moved from start: 0.5332 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.158 28924 Z= 0.254 Angle : 0.834 17.536 39240 Z= 0.404 Chirality : 0.051 0.283 4380 Planarity : 0.005 0.068 5032 Dihedral : 7.045 117.787 4016 Min Nonbonded Distance : 1.812 Molprobity Statistics. All-atom Clashscore : 15.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.44 % Favored : 94.56 % Rotamer: Outliers : 4.71 % Allowed : 25.80 % Favored : 69.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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 aren not related in a simple way. whole: -0.68 (0.14), residues: 3568 helix: -0.19 (0.13), residues: 1432 sheet: -1.42 (0.22), residues: 568 loop : -0.08 (0.17), residues: 1568 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG R 206 TYR 0.040 0.002 TYR R 279 PHE 0.027 0.002 PHE L 255 TRP 0.106 0.002 TRP R 340 HIS 0.010 0.001 HIS C 539 Details of bonding type rmsd covalent geometry : bond 0.00532 (28924) covalent geometry : angle 0.83445 (39240) hydrogen bonds : bond 0.03778 ( 1120) hydrogen bonds : angle 5.50362 ( 2940) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1571 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 142 poor density : 1429 time to evaluate : 1.050 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LYS A 582 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "LYS C 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 535 MET cc_start: 0.7809 (ptp) cc_final: 0.7484 (ptp) REVERT: B 615 GLN cc_start: 0.7607 (mp10) cc_final: 0.6610 (mp10) REVERT: B 619 LEU cc_start: 0.8453 (mt) cc_final: 0.8144 (mt) REVERT: B 624 LEU cc_start: 0.8337 (OUTLIER) cc_final: 0.7948 (pp) REVERT: B 643 LEU cc_start: 0.7704 (mt) cc_final: 0.7337 (mt) REVERT: A 543 ARG cc_start: 0.7946 (ttt-90) cc_final: 0.7641 (ttt90) REVERT: A 547 LEU cc_start: 0.7879 (OUTLIER) cc_final: 0.7587 (mp) REVERT: A 566 ARG cc_start: 0.7257 (OUTLIER) cc_final: 0.6991 (pmt-80) REVERT: A 579 ASP cc_start: 0.7693 (p0) cc_final: 0.7440 (p0) REVERT: A 602 LYS cc_start: 0.7671 (mtpt) cc_final: 0.7361 (mtpt) REVERT: A 603 MET cc_start: 0.7458 (tpt) cc_final: 0.7227 (tpt) REVERT: A 604 GLU cc_start: 0.7384 (OUTLIER) cc_final: 0.7133 (mp0) REVERT: A 607 LYS cc_start: 0.8378 (ttpp) cc_final: 0.8119 (ttpp) REVERT: A 612 HIS cc_start: 0.8470 (m-70) cc_final: 0.8157 (m90) REVERT: A 621 GLU cc_start: 0.8036 (tt0) cc_final: 0.7824 (tt0) REVERT: A 650 LEU cc_start: 0.7962 (mt) cc_final: 0.7704 (mt) REVERT: C 526 LEU cc_start: 0.8403 (mt) cc_final: 0.8171 (mt) REVERT: C 538 MET cc_start: 0.4798 (ppp) cc_final: 0.4525 (ppp) REVERT: C 551 ARG cc_start: 0.7529 (tpt-90) cc_final: 0.7169 (tpt-90) REVERT: C 615 GLN cc_start: 0.7133 (mp10) cc_final: 0.6524 (mp10) REVERT: C 643 LEU cc_start: 0.7823 (mt) cc_final: 0.7537 (mt) REVERT: C 647 LEU cc_start: 0.8180 (mm) cc_final: 0.7866 (mm) REVERT: I 539 HIS cc_start: 0.6186 (OUTLIER) cc_final: 0.5732 (m90) REVERT: I 566 ARG cc_start: 0.7353 (OUTLIER) cc_final: 0.7129 (pmt-80) REVERT: I 615 GLN cc_start: 0.7546 (mp10) cc_final: 0.7272 (mp10) REVERT: I 657 ARG cc_start: 0.7369 (mmm-85) cc_final: 0.6850 (mmm-85) REVERT: J 61 LYS cc_start: 0.8570 (mtpp) cc_final: 0.8265 (mtpp) REVERT: J 78 ASN cc_start: 0.7520 (t0) cc_final: 0.7001 (t0) REVERT: J 92 ASN cc_start: 0.8293 (m110) cc_final: 0.7859 (t0) REVERT: J 117 GLU cc_start: 0.7769 (mt-10) cc_final: 0.7332 (mm-30) REVERT: J 122 ILE cc_start: 0.8597 (tt) cc_final: 0.8062 (tp) REVERT: J 134 VAL cc_start: 0.8878 (t) cc_final: 0.8411 (p) REVERT: J 136 ILE cc_start: 0.8712 (mp) cc_final: 0.8395 (mm) REVERT: J 140 LEU cc_start: 0.8613 (mt) cc_final: 0.8344 (mt) REVERT: J 165 ILE cc_start: 0.8465 (tt) cc_final: 0.8183 (mt) REVERT: J 183 ARG cc_start: 0.7477 (ttm110) cc_final: 0.6773 (tpp80) REVERT: J 187 ASP cc_start: 0.7277 (m-30) cc_final: 0.6831 (m-30) REVERT: J 191 LYS cc_start: 0.8369 (ttpt) cc_final: 0.7892 (ttpt) REVERT: J 199 SER cc_start: 0.8452 (t) cc_final: 0.8126 (p) REVERT: J 213 LYS cc_start: 0.8373 (ttpt) cc_final: 0.8065 (ttpt) REVERT: J 221 LEU cc_start: 0.8586 (tp) cc_final: 0.8304 (tt) REVERT: J 226 GLU cc_start: 0.7365 (OUTLIER) cc_final: 0.6188 (tm-30) REVERT: J 238 LYS cc_start: 0.8486 (mmmm) cc_final: 0.8052 (mtmm) REVERT: J 253 GLU cc_start: 0.7672 (mp0) cc_final: 0.7131 (mp0) REVERT: J 259 GLU cc_start: 0.7614 (mm-30) cc_final: 0.7041 (mm-30) REVERT: J 263 GLN cc_start: 0.8182 (mp10) cc_final: 0.7422 (mp10) REVERT: J 279 TYR cc_start: 0.8093 (t80) cc_final: 0.7300 (t80) REVERT: J 283 MET cc_start: 0.7333 (mmp) cc_final: 0.7125 (mmm) REVERT: J 284 LYS cc_start: 0.8563 (mttm) cc_final: 0.8048 (mmtt) REVERT: J 290 ARG cc_start: 0.7897 (mtt90) cc_final: 0.7104 (mtt-85) REVERT: J 291 LYS cc_start: 0.8389 (tttm) cc_final: 0.7780 (mmtt) REVERT: J 293 LEU cc_start: 0.8298 (mm) cc_final: 0.7910 (tp) REVERT: J 294 TYR cc_start: 0.8105 (m-10) cc_final: 0.7835 (m-80) REVERT: J 303 THR cc_start: 0.7691 (OUTLIER) cc_final: 0.7356 (p) REVERT: J 313 MET cc_start: 0.8247 (mmt) cc_final: 0.7948 (tpp) REVERT: J 317 ILE cc_start: 0.8630 (tt) cc_final: 0.8414 (tp) REVERT: J 328 LYS cc_start: 0.7641 (mmtt) cc_final: 0.7268 (mmtt) REVERT: J 367 PRO cc_start: 0.7861 (Cg_exo) cc_final: 0.7346 (Cg_endo) REVERT: J 373 LYS cc_start: 0.6879 (mmmt) cc_final: 0.6657 (mmtt) REVERT: L 34 ILE cc_start: 0.8615 (mt) cc_final: 0.8173 (tp) REVERT: L 39 ARG cc_start: 0.7435 (OUTLIER) cc_final: 0.6948 (ptp90) REVERT: L 47 MET cc_start: 0.4810 (tpp) cc_final: 0.4586 (tpp) REVERT: L 57 GLU cc_start: 0.7789 (pm20) cc_final: 0.7559 (pm20) REVERT: L 61 LYS cc_start: 0.8250 (mtpp) cc_final: 0.7924 (mtpp) REVERT: L 76 ILE cc_start: 0.8590 (mt) cc_final: 0.7990 (mm) REVERT: L 78 ASN cc_start: 0.8458 (t0) cc_final: 0.8240 (t0) REVERT: L 79 TRP cc_start: 0.8763 (m100) cc_final: 0.8161 (m100) REVERT: L 82 MET cc_start: 0.7705 (tpt) cc_final: 0.7373 (tpt) REVERT: L 88 HIS cc_start: 0.8621 (t-90) cc_final: 0.8220 (t-170) REVERT: L 91 TYR cc_start: 0.8075 (m-80) cc_final: 0.7663 (m-80) REVERT: L 92 ASN cc_start: 0.7675 (m110) cc_final: 0.7221 (m110) REVERT: L 95 ARG cc_start: 0.8189 (tpp80) cc_final: 0.7956 (mmm160) REVERT: L 99 GLU cc_start: 0.7791 (pm20) cc_final: 0.7382 (pm20) REVERT: L 100 GLU cc_start: 0.7925 (mp0) cc_final: 0.6940 (mp0) REVERT: L 113 LYS cc_start: 0.8251 (mttm) cc_final: 0.8036 (mmmm) REVERT: L 119 MET cc_start: 0.7762 (ttm) cc_final: 0.7424 (ttp) REVERT: L 153 LEU cc_start: 0.7539 (mm) cc_final: 0.7288 (mm) REVERT: L 162 ASN cc_start: 0.7570 (m-40) cc_final: 0.7168 (m-40) REVERT: L 176 MET cc_start: 0.6625 (mtp) cc_final: 0.6191 (mtp) REVERT: L 191 LYS cc_start: 0.8434 (mtpt) cc_final: 0.8086 (ttpp) REVERT: L 192 ILE cc_start: 0.8699 (pt) cc_final: 0.8372 (tp) REVERT: L 196 ARG cc_start: 0.7757 (mtp85) cc_final: 0.7472 (mtp85) REVERT: L 222 ASP cc_start: 0.7950 (t0) cc_final: 0.7607 (p0) REVERT: L 223 PHE cc_start: 0.8320 (t80) cc_final: 0.8119 (t80) REVERT: L 227 MET cc_start: 0.8212 (mmm) cc_final: 0.7752 (mmm) REVERT: L 263 GLN cc_start: 0.7839 (mp10) cc_final: 0.7538 (mp10) REVERT: L 276 GLU cc_start: 0.7472 (tt0) cc_final: 0.6949 (tt0) REVERT: L 280 ASN cc_start: 0.8332 (m-40) cc_final: 0.7765 (m-40) REVERT: L 287 ILE cc_start: 0.8160 (tt) cc_final: 0.7921 (pt) REVERT: L 289 ILE cc_start: 0.8489 (mt) cc_final: 0.8088 (pt) REVERT: L 291 LYS cc_start: 0.8723 (tttm) cc_final: 0.8323 (tttm) REVERT: L 314 GLN cc_start: 0.8263 (tt0) cc_final: 0.7981 (tt0) REVERT: L 316 GLU cc_start: 0.7704 (tp30) cc_final: 0.7353 (tp30) REVERT: L 328 LYS cc_start: 0.8168 (mmtt) cc_final: 0.7523 (mmtt) REVERT: L 335 ARG cc_start: 0.8417 (mtm-85) cc_final: 0.7910 (ptp90) REVERT: L 337 TYR cc_start: 0.8038 (m-10) cc_final: 0.7730 (m-10) REVERT: L 340 TRP cc_start: 0.8072 (t60) cc_final: 0.7636 (t60) REVERT: L 359 LYS cc_start: 0.8311 (ttmm) cc_final: 0.7890 (ttmm) REVERT: L 368 SER cc_start: 0.8676 (p) cc_final: 0.8089 (t) REVERT: M 17 VAL cc_start: 0.8894 (OUTLIER) cc_final: 0.8521 (p) REVERT: M 37 ARG cc_start: 0.8198 (mmt90) cc_final: 0.7635 (mpt180) REVERT: M 44 MET cc_start: 0.7708 (mmm) cc_final: 0.7292 (mmm) REVERT: M 50 LYS cc_start: 0.8146 (tptt) cc_final: 0.7803 (tptt) REVERT: M 54 VAL cc_start: 0.8370 (m) cc_final: 0.7993 (p) REVERT: M 62 ARG cc_start: 0.8354 (ttp-110) cc_final: 0.8079 (ptp-170) REVERT: M 68 LYS cc_start: 0.8049 (ptpp) cc_final: 0.7786 (ptpp) REVERT: M 76 ILE cc_start: 0.8359 (mt) cc_final: 0.7450 (tp) REVERT: M 79 TRP cc_start: 0.8125 (m100) cc_final: 0.7192 (m100) REVERT: M 81 ASP cc_start: 0.7458 (m-30) cc_final: 0.7021 (m-30) REVERT: M 82 MET cc_start: 0.7842 (tpt) cc_final: 0.7165 (tpp) REVERT: M 100 GLU cc_start: 0.6920 (tm-30) cc_final: 0.6100 (tm-30) REVERT: M 101 HIS cc_start: 0.8297 (m90) cc_final: 0.7929 (m90) REVERT: M 105 LEU cc_start: 0.8479 (mt) cc_final: 0.8150 (mm) REVERT: M 117 GLU cc_start: 0.7925 (mt-10) cc_final: 0.7621 (mt-10) REVERT: M 121 GLN cc_start: 0.7988 (tm-30) cc_final: 0.7425 (tp-100) REVERT: M 128 ASN cc_start: 0.7723 (m-40) cc_final: 0.6995 (p0) REVERT: M 134 VAL cc_start: 0.8239 (t) cc_final: 0.7995 (p) REVERT: M 167 GLU cc_start: 0.7176 (pt0) cc_final: 0.6142 (pt0) REVERT: M 198 TYR cc_start: 0.8042 (m-80) cc_final: 0.7776 (m-80) REVERT: M 199 SER cc_start: 0.8804 (t) cc_final: 0.8509 (p) REVERT: M 214 GLU cc_start: 0.7908 (pt0) cc_final: 0.7388 (mt-10) REVERT: M 221 LEU cc_start: 0.8631 (OUTLIER) cc_final: 0.8392 (tp) REVERT: M 224 GLU cc_start: 0.7770 (mm-30) cc_final: 0.7447 (mm-30) REVERT: M 226 GLU cc_start: 0.7752 (mm-30) cc_final: 0.7289 (tp30) REVERT: M 252 ASN cc_start: 0.8657 (p0) cc_final: 0.7906 (p0) REVERT: M 280 ASN cc_start: 0.7761 (m110) cc_final: 0.7482 (m110) REVERT: M 283 MET cc_start: 0.7529 (mmm) cc_final: 0.6817 (mmm) REVERT: M 284 LYS cc_start: 0.8377 (mttm) cc_final: 0.7983 (ttmt) REVERT: M 288 ASP cc_start: 0.7485 (t70) cc_final: 0.6884 (t0) REVERT: M 290 ARG cc_start: 0.7940 (mtt90) cc_final: 0.7248 (mtt180) REVERT: M 293 LEU cc_start: 0.8633 (mt) cc_final: 0.8409 (mt) REVERT: M 315 LYS cc_start: 0.8539 (tmmt) cc_final: 0.8170 (ttmt) REVERT: M 328 LYS cc_start: 0.7764 (mmtt) cc_final: 0.7514 (mmtp) REVERT: M 341 ILE cc_start: 0.8688 (mt) cc_final: 0.8454 (mm) REVERT: M 346 LEU cc_start: 0.8539 (tp) cc_final: 0.8154 (tt) REVERT: M 352 PHE cc_start: 0.7306 (t80) cc_final: 0.6990 (t80) REVERT: M 356 TRP cc_start: 0.7603 (m100) cc_final: 0.7029 (m100) REVERT: N 9 VAL cc_start: 0.7873 (m) cc_final: 0.7626 (p) REVERT: N 18 LYS cc_start: 0.7766 (mtmm) cc_final: 0.7545 (mtmm) REVERT: N 28 ARG cc_start: 0.7667 (tpp-160) cc_final: 0.7230 (tpp80) REVERT: N 31 PHE cc_start: 0.7913 (p90) cc_final: 0.7458 (p90) REVERT: N 34 ILE cc_start: 0.8571 (mt) cc_final: 0.8240 (tp) REVERT: N 39 ARG cc_start: 0.7592 (ptt-90) cc_final: 0.7158 (ttp80) REVERT: N 57 GLU cc_start: 0.7803 (pt0) cc_final: 0.7508 (pt0) REVERT: N 61 LYS cc_start: 0.8869 (mtmt) cc_final: 0.8649 (mtmt) REVERT: N 66 THR cc_start: 0.8107 (OUTLIER) cc_final: 0.7710 (p) REVERT: N 76 ILE cc_start: 0.8873 (mm) cc_final: 0.8637 (mt) REVERT: N 84 LYS cc_start: 0.8703 (ttmm) cc_final: 0.8460 (tppt) REVERT: N 92 ASN cc_start: 0.6943 (m110) cc_final: 0.6595 (m110) REVERT: N 93 GLU cc_start: 0.7058 (pt0) cc_final: 0.6691 (pt0) REVERT: N 95 ARG cc_start: 0.7760 (mtt90) cc_final: 0.7538 (ptp90) REVERT: N 100 GLU cc_start: 0.7406 (tm-30) cc_final: 0.6967 (tm-30) REVERT: N 105 LEU cc_start: 0.8498 (mt) cc_final: 0.8264 (mt) REVERT: N 107 GLU cc_start: 0.7065 (pt0) cc_final: 0.6801 (pt0) REVERT: N 111 ASN cc_start: 0.7933 (p0) cc_final: 0.7317 (p0) REVERT: N 116 ARG cc_start: 0.7895 (ttm110) cc_final: 0.7598 (mtm-85) REVERT: N 117 GLU cc_start: 0.8008 (mt-10) cc_final: 0.7641 (mt-10) REVERT: N 118 LYS cc_start: 0.8358 (tptm) cc_final: 0.7324 (tptm) REVERT: N 121 GLN cc_start: 0.7744 (tm-30) cc_final: 0.7328 (tm-30) REVERT: N 123 MET cc_start: 0.7799 (tpt) cc_final: 0.7313 (tpt) REVERT: N 132 MET cc_start: 0.7162 (ppp) cc_final: 0.6898 (ppp) REVERT: N 147 ARG cc_start: 0.7903 (ttm170) cc_final: 0.7642 (ptp90) REVERT: N 153 LEU cc_start: 0.8520 (tt) cc_final: 0.8218 (tt) REVERT: N 167 GLU cc_start: 0.7512 (pt0) cc_final: 0.7088 (pt0) REVERT: N 175 ILE cc_start: 0.8811 (mt) cc_final: 0.8431 (tt) REVERT: N 183 ARG cc_start: 0.7526 (mmm-85) cc_final: 0.7277 (mmm-85) REVERT: N 186 THR cc_start: 0.8003 (m) cc_final: 0.7531 (m) REVERT: N 189 LEU cc_start: 0.8585 (OUTLIER) cc_final: 0.8270 (tp) REVERT: N 191 LYS cc_start: 0.8305 (mtpt) cc_final: 0.7484 (mtpt) REVERT: N 195 GLU cc_start: 0.7498 (mm-30) cc_final: 0.7129 (mm-30) REVERT: N 196 ARG cc_start: 0.7878 (ttm170) cc_final: 0.7639 (ttm170) REVERT: N 206 ARG cc_start: 0.7911 (ttm-80) cc_final: 0.7658 (ttp80) REVERT: N 207 GLU cc_start: 0.7488 (tp30) cc_final: 0.6552 (tp30) REVERT: N 211 ASP cc_start: 0.7672 (m-30) cc_final: 0.6529 (m-30) REVERT: N 213 LYS cc_start: 0.8621 (ttpt) cc_final: 0.8273 (ttpt) REVERT: N 229 THR cc_start: 0.8416 (m) cc_final: 0.8117 (p) REVERT: N 253 GLU cc_start: 0.7830 (mp0) cc_final: 0.7337 (mp0) REVERT: N 263 GLN cc_start: 0.7934 (mp10) cc_final: 0.6997 (mt0) REVERT: N 266 PHE cc_start: 0.8189 (m-10) cc_final: 0.7812 (m-10) REVERT: N 275 HIS cc_start: 0.8185 (p90) cc_final: 0.7896 (p90) REVERT: N 276 GLU cc_start: 0.7681 (tt0) cc_final: 0.7284 (tt0) REVERT: N 292 ASP cc_start: 0.8201 (m-30) cc_final: 0.7524 (m-30) REVERT: N 296 ASN cc_start: 0.8306 (m110) cc_final: 0.8013 (m110) REVERT: N 313 MET cc_start: 0.8169 (mmm) cc_final: 0.7750 (tpp) REVERT: N 316 GLU cc_start: 0.8041 (tp30) cc_final: 0.6931 (tp30) REVERT: N 334 GLU cc_start: 0.8137 (mp0) cc_final: 0.7638 (mp0) REVERT: N 338 SER cc_start: 0.8341 (p) cc_final: 0.8029 (m) REVERT: N 345 ILE cc_start: 0.8812 (mt) cc_final: 0.8506 (mt) REVERT: N 346 LEU cc_start: 0.8565 (tp) cc_final: 0.8328 (tp) REVERT: N 349 LEU cc_start: 0.8444 (OUTLIER) cc_final: 0.8025 (mt) REVERT: N 358 THR cc_start: 0.7986 (p) cc_final: 0.7370 (t) REVERT: N 361 GLU cc_start: 0.7872 (pt0) cc_final: 0.7448 (pt0) REVERT: N 372 ARG cc_start: 0.7897 (ptp90) cc_final: 0.7352 (ptp90) REVERT: R 28 ARG cc_start: 0.7240 (mmm160) cc_final: 0.6939 (mmm160) REVERT: R 50 LYS cc_start: 0.8343 (tptt) cc_final: 0.7780 (tptt) REVERT: R 87 HIS cc_start: 0.8322 (t-90) cc_final: 0.8085 (t-90) REVERT: R 92 ASN cc_start: 0.8077 (m110) cc_final: 0.7577 (m110) REVERT: R 105 LEU cc_start: 0.8257 (mt) cc_final: 0.7950 (mt) REVERT: R 115 ASN cc_start: 0.7923 (t0) cc_final: 0.7530 (t0) REVERT: R 118 LYS cc_start: 0.8371 (tptm) cc_final: 0.7985 (tptm) REVERT: R 121 GLN cc_start: 0.8076 (tm-30) cc_final: 0.7590 (tm-30) REVERT: R 136 ILE cc_start: 0.8495 (mp) cc_final: 0.8113 (mt) REVERT: R 137 GLN cc_start: 0.7746 (mm110) cc_final: 0.7499 (mm110) REVERT: R 159 VAL cc_start: 0.8450 (p) cc_final: 0.8066 (t) REVERT: R 176 MET cc_start: 0.6736 (mtp) cc_final: 0.6452 (mtp) REVERT: R 191 LYS cc_start: 0.8585 (mtpt) cc_final: 0.8293 (mtpt) REVERT: R 192 ILE cc_start: 0.8701 (pt) cc_final: 0.8084 (mm) REVERT: R 198 TYR cc_start: 0.7861 (m-80) cc_final: 0.7459 (m-80) REVERT: R 205 GLU cc_start: 0.7531 (mp0) cc_final: 0.7058 (mp0) REVERT: R 211 ASP cc_start: 0.8360 (t70) cc_final: 0.8100 (t0) REVERT: R 223 PHE cc_start: 0.8137 (t80) cc_final: 0.7215 (t80) REVERT: R 224 GLU cc_start: 0.7820 (mm-30) cc_final: 0.7281 (mm-30) REVERT: R 225 ASN cc_start: 0.8862 (t0) cc_final: 0.8634 (t0) REVERT: R 226 GLU cc_start: 0.7474 (tm-30) cc_final: 0.7039 (tm-30) REVERT: R 238 LYS cc_start: 0.8318 (ttmt) cc_final: 0.7963 (mtmt) REVERT: R 240 TYR cc_start: 0.7486 (t80) cc_final: 0.7113 (t80) REVERT: R 241 GLU cc_start: 0.7413 (tm-30) cc_final: 0.7090 (tm-30) REVERT: R 253 GLU cc_start: 0.8241 (pm20) cc_final: 0.7718 (pm20) REVERT: R 255 PHE cc_start: 0.6810 (p90) cc_final: 0.6213 (p90) REVERT: R 265 SER cc_start: 0.8511 (p) cc_final: 0.8259 (p) REVERT: R 274 ILE cc_start: 0.8686 (pt) cc_final: 0.8468 (pt) REVERT: R 275 HIS cc_start: 0.8432 (p90) cc_final: 0.7304 (p90) REVERT: R 278 THR cc_start: 0.8326 (m) cc_final: 0.7944 (p) REVERT: R 281 SER cc_start: 0.8657 (t) cc_final: 0.8398 (p) REVERT: R 292 ASP cc_start: 0.7974 (m-30) cc_final: 0.7656 (m-30) REVERT: R 297 ASN cc_start: 0.6932 (m-40) cc_final: 0.6471 (m-40) REVERT: R 315 LYS cc_start: 0.8650 (tmmt) cc_final: 0.8286 (ptmm) REVERT: R 316 GLU cc_start: 0.8189 (tp30) cc_final: 0.7678 (tp30) REVERT: R 328 LYS cc_start: 0.8544 (mmtt) cc_final: 0.8160 (mmtt) REVERT: R 330 ILE cc_start: 0.8341 (mm) cc_final: 0.7841 (tt) REVERT: R 349 LEU cc_start: 0.8946 (OUTLIER) cc_final: 0.8434 (mp) REVERT: R 353 GLN cc_start: 0.7602 (mp10) cc_final: 0.7164 (mp10) REVERT: R 361 GLU cc_start: 0.7961 (pt0) cc_final: 0.7659 (pt0) REVERT: S 21 PHE cc_start: 0.7626 (m-80) cc_final: 0.6689 (m-80) REVERT: S 24 ASP cc_start: 0.7163 (t0) cc_final: 0.6653 (t0) REVERT: S 33 SER cc_start: 0.8587 (t) cc_final: 0.8023 (p) REVERT: S 69 TYR cc_start: 0.8334 (m-80) cc_final: 0.8095 (m-80) REVERT: S 72 GLU cc_start: 0.7552 (pt0) cc_final: 0.7102 (pp20) REVERT: S 83 GLU cc_start: 0.8165 (mt-10) cc_final: 0.7664 (mt-10) REVERT: S 91 TYR cc_start: 0.8244 (m-80) cc_final: 0.7784 (m-80) REVERT: S 107 GLU cc_start: 0.7579 (pt0) cc_final: 0.7267 (pt0) REVERT: S 113 LYS cc_start: 0.8229 (mttm) cc_final: 0.7660 (mttm) REVERT: S 125 GLU cc_start: 0.6919 (mp0) cc_final: 0.6072 (mp0) REVERT: S 137 GLN cc_start: 0.8017 (mm110) cc_final: 0.7798 (mm-40) REVERT: S 139 VAL cc_start: 0.8626 (m) cc_final: 0.8368 (p) REVERT: S 143 TYR cc_start: 0.8066 (m-80) cc_final: 0.7864 (m-80) REVERT: S 151 ILE cc_start: 0.8275 (OUTLIER) cc_final: 0.8027 (pt) REVERT: S 169 TYR cc_start: 0.7961 (m-80) cc_final: 0.7575 (m-80) REVERT: S 184 ASP cc_start: 0.7640 (m-30) cc_final: 0.7300 (m-30) REVERT: S 195 GLU cc_start: 0.7322 (mm-30) cc_final: 0.6625 (mm-30) REVERT: S 196 ARG cc_start: 0.7752 (mtt180) cc_final: 0.7419 (mtt180) REVERT: S 207 GLU cc_start: 0.6904 (tp30) cc_final: 0.5817 (tp30) REVERT: S 210 ARG cc_start: 0.8071 (ttp80) cc_final: 0.7549 (ttp-110) REVERT: S 214 GLU cc_start: 0.7915 (pt0) cc_final: 0.7459 (pt0) REVERT: S 225 ASN cc_start: 0.8476 (t0) cc_final: 0.7931 (t0) REVERT: S 255 PHE cc_start: 0.8197 (p90) cc_final: 0.7367 (p90) REVERT: S 259 GLU cc_start: 0.7483 (mm-30) cc_final: 0.7198 (mm-30) REVERT: S 263 GLN cc_start: 0.8195 (mm-40) cc_final: 0.7797 (mt0) REVERT: S 284 LYS cc_start: 0.8475 (ttmm) cc_final: 0.8176 (ttmm) REVERT: S 286 ASP cc_start: 0.7038 (m-30) cc_final: 0.6789 (m-30) REVERT: S 288 ASP cc_start: 0.7295 (t0) cc_final: 0.6863 (t0) REVERT: S 292 ASP cc_start: 0.7869 (m-30) cc_final: 0.7479 (m-30) REVERT: S 297 ASN cc_start: 0.7432 (m-40) cc_final: 0.7001 (m-40) REVERT: S 315 LYS cc_start: 0.8887 (tmmt) cc_final: 0.8661 (ttpp) REVERT: S 317 ILE cc_start: 0.8790 (mt) cc_final: 0.8516 (tp) REVERT: S 337 TYR cc_start: 0.7188 (m-10) cc_final: 0.6784 (m-10) REVERT: S 346 LEU cc_start: 0.8438 (tp) cc_final: 0.7835 (tt) REVERT: S 349 LEU cc_start: 0.8584 (OUTLIER) cc_final: 0.8195 (mt) REVERT: S 356 TRP cc_start: 0.7794 (m100) cc_final: 0.6689 (m100) REVERT: S 360 GLN cc_start: 0.7484 (pp30) cc_final: 0.7178 (pp30) REVERT: U 12 ASN cc_start: 0.8024 (m-40) cc_final: 0.7670 (m-40) REVERT: U 28 ARG cc_start: 0.7693 (tpp80) cc_final: 0.7240 (tpp80) REVERT: U 51 ASP cc_start: 0.8220 (p0) cc_final: 0.7984 (p0) REVERT: U 53 TYR cc_start: 0.7834 (m-80) cc_final: 0.7585 (m-80) REVERT: U 62 ARG cc_start: 0.8101 (ptt180) cc_final: 0.7656 (ptp90) REVERT: U 68 LYS cc_start: 0.8091 (ptpp) cc_final: 0.7605 (mtmm) REVERT: U 113 LYS cc_start: 0.8240 (mttm) cc_final: 0.7604 (mttm) REVERT: U 117 GLU cc_start: 0.7747 (mt-10) cc_final: 0.7396 (mt-10) REVERT: U 118 LYS cc_start: 0.8240 (tptm) cc_final: 0.7497 (tptm) REVERT: U 122 ILE cc_start: 0.8606 (tt) cc_final: 0.8348 (tt) REVERT: U 139 VAL cc_start: 0.8211 (m) cc_final: 0.7717 (t) REVERT: U 140 LEU cc_start: 0.8398 (mt) cc_final: 0.8136 (mm) REVERT: U 143 TYR cc_start: 0.8324 (m-80) cc_final: 0.6916 (m-80) REVERT: U 154 ASP cc_start: 0.7671 (t0) cc_final: 0.6985 (t0) REVERT: U 171 LEU cc_start: 0.8538 (mm) cc_final: 0.8264 (mp) REVERT: U 176 MET cc_start: 0.6737 (mtp) cc_final: 0.6367 (mtp) REVERT: U 184 ASP cc_start: 0.7981 (m-30) cc_final: 0.7630 (m-30) REVERT: U 190 MET cc_start: 0.7720 (ptp) cc_final: 0.6943 (ptp) REVERT: U 205 GLU cc_start: 0.6968 (mp0) cc_final: 0.6467 (mp0) REVERT: U 206 ARG cc_start: 0.8156 (ttm-80) cc_final: 0.7683 (ttm-80) REVERT: U 226 GLU cc_start: 0.7306 (tm-30) cc_final: 0.6662 (tm-30) REVERT: U 227 MET cc_start: 0.7650 (tmm) cc_final: 0.7267 (tmm) REVERT: U 240 TYR cc_start: 0.8232 (t80) cc_final: 0.7768 (t80) REVERT: U 259 GLU cc_start: 0.8138 (mm-30) cc_final: 0.7448 (tp30) REVERT: U 265 SER cc_start: 0.8587 (p) cc_final: 0.8345 (p) REVERT: U 284 LYS cc_start: 0.8097 (mttm) cc_final: 0.7835 (mttm) REVERT: U 309 ILE cc_start: 0.8535 (tp) cc_final: 0.8173 (tt) REVERT: U 315 LYS cc_start: 0.8144 (tmmt) cc_final: 0.7670 (tmmt) REVERT: U 316 GLU cc_start: 0.7382 (tp30) cc_final: 0.6902 (mt-10) REVERT: U 340 TRP cc_start: 0.8021 (t60) cc_final: 0.7298 (t60) REVERT: U 356 TRP cc_start: 0.7065 (m100) cc_final: 0.6727 (m100) REVERT: U 359 LYS cc_start: 0.8189 (ttmm) cc_final: 0.7770 (ttmm) REVERT: W 28 ARG cc_start: 0.8140 (mmm-85) cc_final: 0.7721 (mmm-85) REVERT: W 30 VAL cc_start: 0.8596 (p) cc_final: 0.8383 (m) REVERT: W 37 ARG cc_start: 0.8146 (mpt-90) cc_final: 0.7863 (mmt90) REVERT: W 61 LYS cc_start: 0.8471 (mtpp) cc_final: 0.8013 (mtpp) REVERT: W 68 LYS cc_start: 0.8562 (mtmm) cc_final: 0.8160 (mtpp) REVERT: W 83 GLU cc_start: 0.7806 (mt-10) cc_final: 0.7513 (mt-10) REVERT: W 110 LEU cc_start: 0.8262 (mp) cc_final: 0.7972 (tp) REVERT: W 118 LYS cc_start: 0.8521 (tptm) cc_final: 0.7739 (tptm) REVERT: W 163 VAL cc_start: 0.8542 (t) cc_final: 0.8255 (m) REVERT: W 167 GLU cc_start: 0.7828 (OUTLIER) cc_final: 0.7509 (pp20) REVERT: W 176 MET cc_start: 0.6758 (mtt) cc_final: 0.6008 (mtt) REVERT: W 191 LYS cc_start: 0.8601 (mtpt) cc_final: 0.7864 (mtpt) REVERT: W 195 GLU cc_start: 0.7588 (mm-30) cc_final: 0.7272 (mm-30) REVERT: W 196 ARG cc_start: 0.7791 (ttm170) cc_final: 0.7440 (ttm170) REVERT: W 214 GLU cc_start: 0.7680 (pt0) cc_final: 0.6875 (pp20) REVERT: W 215 LYS cc_start: 0.8438 (mmtt) cc_final: 0.7263 (mmtt) REVERT: W 223 PHE cc_start: 0.8435 (t80) cc_final: 0.7955 (t80) REVERT: W 224 GLU cc_start: 0.7638 (mm-30) cc_final: 0.7098 (tp30) REVERT: W 238 LYS cc_start: 0.8430 (mmtt) cc_final: 0.8089 (mmtm) REVERT: W 241 GLU cc_start: 0.7356 (pp20) cc_final: 0.7058 (pp20) REVERT: W 242 LEU cc_start: 0.8648 (mp) cc_final: 0.8205 (mp) REVERT: W 252 ASN cc_start: 0.8761 (p0) cc_final: 0.8353 (p0) REVERT: W 253 GLU cc_start: 0.8234 (mp0) cc_final: 0.7378 (mp0) REVERT: W 260 THR cc_start: 0.8629 (m) cc_final: 0.8250 (t) REVERT: W 276 GLU cc_start: 0.8181 (tt0) cc_final: 0.7751 (tt0) REVERT: W 280 ASN cc_start: 0.8445 (m110) cc_final: 0.8138 (m110) REVERT: W 281 SER cc_start: 0.8204 (t) cc_final: 0.7129 (m) REVERT: W 283 MET cc_start: 0.7823 (mmm) cc_final: 0.7457 (mmm) REVERT: W 284 LYS cc_start: 0.8304 (mttm) cc_final: 0.7941 (mttm) REVERT: W 305 MET cc_start: 0.7864 (mmm) cc_final: 0.7185 (mmm) REVERT: W 312 ARG cc_start: 0.7825 (tpt170) cc_final: 0.7562 (tpt170) REVERT: W 314 GLN cc_start: 0.8046 (tm-30) cc_final: 0.7666 (tm-30) REVERT: W 316 GLU cc_start: 0.7935 (tp30) cc_final: 0.7667 (tp30) REVERT: W 317 ILE cc_start: 0.8526 (mt) cc_final: 0.8311 (mm) REVERT: W 335 ARG cc_start: 0.7117 (mtm-85) cc_final: 0.6612 (mtm110) REVERT: W 345 ILE cc_start: 0.8701 (mt) cc_final: 0.8384 (mt) REVERT: W 354 GLN cc_start: 0.7845 (OUTLIER) cc_final: 0.7412 (mm-40) outliers start: 142 outliers final: 93 residues processed: 1476 average time/residue: 0.2231 time to fit residues: 499.0552 Evaluate side-chains 1531 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 112 poor density : 1419 time to evaluate : 1.121 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 529 VAL Chi-restraints excluded: chain B residue 538 MET Chi-restraints excluded: chain B residue 539 HIS Chi-restraints excluded: chain B residue 604 GLU Chi-restraints excluded: chain B residue 624 LEU Chi-restraints excluded: chain A residue 529 VAL Chi-restraints excluded: chain A residue 547 LEU Chi-restraints excluded: chain A residue 566 ARG Chi-restraints excluded: chain A residue 604 GLU Chi-restraints excluded: chain A residue 624 LEU Chi-restraints excluded: chain A residue 635 LEU Chi-restraints excluded: chain C residue 529 VAL Chi-restraints excluded: chain C residue 547 LEU Chi-restraints excluded: chain C residue 566 ARG Chi-restraints excluded: chain I residue 529 VAL Chi-restraints excluded: chain I residue 539 HIS Chi-restraints excluded: chain I residue 566 ARG Chi-restraints excluded: chain J residue 6 THR Chi-restraints excluded: chain J residue 9 VAL Chi-restraints excluded: chain J residue 34 ILE Chi-restraints excluded: chain J residue 66 THR Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 226 GLU Chi-restraints excluded: chain J residue 236 LEU Chi-restraints excluded: chain J residue 239 SER Chi-restraints excluded: chain J residue 266 PHE Chi-restraints excluded: chain J residue 303 THR Chi-restraints excluded: chain J residue 324 THR Chi-restraints excluded: chain L residue 17 VAL Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 83 GLU Chi-restraints excluded: chain L residue 89 THR Chi-restraints excluded: chain L residue 121 GLN Chi-restraints excluded: chain L residue 139 VAL Chi-restraints excluded: chain L residue 142 LEU Chi-restraints excluded: chain L residue 149 THR Chi-restraints excluded: chain M residue 10 CYS Chi-restraints excluded: chain M residue 17 VAL Chi-restraints excluded: chain M residue 59 GLN Chi-restraints excluded: chain M residue 94 LEU Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain M residue 219 VAL Chi-restraints excluded: chain M residue 221 LEU Chi-restraints excluded: chain M residue 324 THR Chi-restraints excluded: chain M residue 350 SER Chi-restraints excluded: chain M residue 358 THR Chi-restraints excluded: chain N residue 17 VAL Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain N residue 94 LEU Chi-restraints excluded: chain N residue 110 LEU Chi-restraints excluded: chain N residue 142 LEU Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 185 LEU Chi-restraints excluded: chain N residue 189 LEU Chi-restraints excluded: chain N residue 205 GLU Chi-restraints excluded: chain N residue 219 VAL Chi-restraints excluded: chain N residue 241 GLU Chi-restraints excluded: chain N residue 248 ILE Chi-restraints excluded: chain N residue 250 ILE Chi-restraints excluded: chain N residue 267 ILE Chi-restraints excluded: chain N residue 339 VAL Chi-restraints excluded: chain N residue 349 LEU Chi-restraints excluded: chain N residue 351 THR Chi-restraints excluded: chain R residue 45 VAL Chi-restraints excluded: chain R residue 107 GLU Chi-restraints excluded: chain R residue 124 PHE Chi-restraints excluded: chain R residue 165 ILE Chi-restraints excluded: chain R residue 183 ARG Chi-restraints excluded: chain R residue 247 VAL Chi-restraints excluded: chain R residue 260 THR Chi-restraints excluded: chain R residue 286 ASP Chi-restraints excluded: chain R residue 324 THR Chi-restraints excluded: chain R residue 325 MET Chi-restraints excluded: chain R residue 349 LEU Chi-restraints excluded: chain S residue 30 VAL Chi-restraints excluded: chain S residue 116 ARG Chi-restraints excluded: chain S residue 119 MET Chi-restraints excluded: chain S residue 124 PHE Chi-restraints excluded: chain S residue 151 ILE Chi-restraints excluded: chain S residue 165 ILE Chi-restraints excluded: chain S residue 189 LEU Chi-restraints excluded: chain S residue 205 GLU Chi-restraints excluded: chain S residue 324 THR Chi-restraints excluded: chain S residue 349 LEU Chi-restraints excluded: chain S residue 355 MET Chi-restraints excluded: chain U residue 14 SER Chi-restraints excluded: chain U residue 17 VAL Chi-restraints excluded: chain U residue 142 LEU Chi-restraints excluded: chain U residue 159 VAL Chi-restraints excluded: chain U residue 165 ILE Chi-restraints excluded: chain U residue 202 THR Chi-restraints excluded: chain U residue 242 LEU Chi-restraints excluded: chain U residue 326 LYS Chi-restraints excluded: chain W residue 8 LEU Chi-restraints excluded: chain W residue 17 VAL Chi-restraints excluded: chain W residue 65 LEU Chi-restraints excluded: chain W residue 76 ILE Chi-restraints excluded: chain W residue 107 GLU Chi-restraints excluded: chain W residue 123 MET Chi-restraints excluded: chain W residue 136 ILE Chi-restraints excluded: chain W residue 151 ILE Chi-restraints excluded: chain W residue 153 LEU Chi-restraints excluded: chain W residue 165 ILE Chi-restraints excluded: chain W residue 167 GLU Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain W residue 208 ILE Chi-restraints excluded: chain W residue 209 VAL Chi-restraints excluded: chain W residue 261 LEU Chi-restraints excluded: chain W residue 269 MET Chi-restraints excluded: chain W residue 354 GLN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 231 optimal weight: 2.9990 chunk 219 optimal weight: 0.2980 chunk 337 optimal weight: 0.0980 chunk 140 optimal weight: 10.0000 chunk 353 optimal weight: 0.9990 chunk 21 optimal weight: 0.9990 chunk 178 optimal weight: 2.9990 chunk 164 optimal weight: 0.6980 chunk 211 optimal weight: 0.9990 chunk 68 optimal weight: 2.9990 chunk 14 optimal weight: 4.9990 overall best weight: 0.6184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 615 GLN C 539 HIS ** L 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 296 ASN M 173 HIS ** N 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 225 ASN ** R 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 128 ASN S 173 HIS U 115 ASN W 12 ASN W 111 ASN ** W 371 HIS ** 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 = 0.3672 r_free = 0.3672 target = 0.120274 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3426 r_free = 0.3426 target = 0.103290 restraints weight = 56291.752| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3479 r_free = 0.3479 target = 0.106842 restraints weight = 25613.009| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3510 r_free = 0.3510 target = 0.109019 restraints weight = 14246.623| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 45)----------------| | r_work = 0.3530 r_free = 0.3530 target = 0.110448 restraints weight = 9183.576| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.3543 r_free = 0.3543 target = 0.111379 restraints weight = 6676.250| |-----------------------------------------------------------------------------| r_work (final): 0.3534 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7296 moved from start: 0.5441 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.079 28924 Z= 0.143 Angle : 0.794 16.012 39240 Z= 0.377 Chirality : 0.048 0.292 4380 Planarity : 0.005 0.059 5032 Dihedral : 6.664 101.804 4016 Min Nonbonded Distance : 1.855 Molprobity Statistics. All-atom Clashscore : 14.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.51 % Favored : 95.49 % Rotamer: Outliers : 4.11 % Allowed : 27.25 % Favored : 68.63 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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 aren not related in a simple way. whole: -0.43 (0.14), residues: 3568 helix: 0.02 (0.13), residues: 1420 sheet: -1.32 (0.22), residues: 552 loop : 0.06 (0.17), residues: 1596 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG R 206 TYR 0.035 0.002 TYR R 279 PHE 0.026 0.001 PHE U 31 TRP 0.088 0.002 TRP R 340 HIS 0.008 0.001 HIS R 88 Details of bonding type rmsd covalent geometry : bond 0.00331 (28924) covalent geometry : angle 0.79399 (39240) hydrogen bonds : bond 0.03360 ( 1120) hydrogen bonds : angle 5.19798 ( 2940) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1537 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 124 poor density : 1413 time to evaluate : 1.115 Fit side-chains revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LYS A 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LYS C 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 535 MET cc_start: 0.7777 (ptp) cc_final: 0.7434 (ptp) REVERT: B 606 LEU cc_start: 0.8224 (tp) cc_final: 0.7947 (tp) REVERT: B 612 HIS cc_start: 0.8375 (m-70) cc_final: 0.7906 (m90) REVERT: B 615 GLN cc_start: 0.7501 (mp10) cc_final: 0.6514 (mp10) REVERT: B 619 LEU cc_start: 0.8341 (mt) cc_final: 0.8029 (mt) REVERT: B 624 LEU cc_start: 0.8280 (OUTLIER) cc_final: 0.7793 (pp) REVERT: B 643 LEU cc_start: 0.7644 (mt) cc_final: 0.7289 (mt) REVERT: A 543 ARG cc_start: 0.7850 (ttt-90) cc_final: 0.7504 (ttt90) REVERT: A 547 LEU cc_start: 0.7785 (OUTLIER) cc_final: 0.7503 (mp) REVERT: A 566 ARG cc_start: 0.7206 (OUTLIER) cc_final: 0.6944 (pmt-80) REVERT: A 579 ASP cc_start: 0.7725 (p0) cc_final: 0.7420 (p0) REVERT: A 603 MET cc_start: 0.7416 (tpt) cc_final: 0.7205 (tpt) REVERT: A 604 GLU cc_start: 0.7308 (OUTLIER) cc_final: 0.7020 (mp0) REVERT: A 607 LYS cc_start: 0.8347 (ttpp) cc_final: 0.7856 (ttpp) REVERT: A 621 GLU cc_start: 0.7989 (tt0) cc_final: 0.7725 (tt0) REVERT: A 628 ARG cc_start: 0.7515 (ptm-80) cc_final: 0.7170 (ptm-80) REVERT: A 650 LEU cc_start: 0.7992 (mt) cc_final: 0.7747 (mt) REVERT: C 526 LEU cc_start: 0.8375 (mt) cc_final: 0.8139 (mt) REVERT: C 538 MET cc_start: 0.4901 (ppp) cc_final: 0.4589 (ppp) REVERT: C 615 GLN cc_start: 0.7094 (mp10) cc_final: 0.6479 (mp10) REVERT: C 643 LEU cc_start: 0.7690 (mt) cc_final: 0.7386 (mt) REVERT: C 647 LEU cc_start: 0.8151 (mm) cc_final: 0.7843 (mm) REVERT: I 521 LYS cc_start: 0.7996 (pttp) cc_final: 0.7692 (pttp) REVERT: I 539 HIS cc_start: 0.6092 (OUTLIER) cc_final: 0.5611 (m90) REVERT: I 566 ARG cc_start: 0.7285 (OUTLIER) cc_final: 0.7044 (pmt-80) REVERT: I 603 MET cc_start: 0.8055 (tpt) cc_final: 0.7568 (tpt) REVERT: I 615 GLN cc_start: 0.7524 (mp10) cc_final: 0.7239 (mp10) REVERT: I 657 ARG cc_start: 0.7384 (mmm-85) cc_final: 0.6737 (mmm-85) REVERT: J 53 TYR cc_start: 0.7795 (m-80) cc_final: 0.7294 (m-80) REVERT: J 61 LYS cc_start: 0.8587 (mtpp) cc_final: 0.8201 (mtpp) REVERT: J 78 ASN cc_start: 0.7434 (t0) cc_final: 0.6921 (t0) REVERT: J 82 MET cc_start: 0.8097 (mmm) cc_final: 0.7861 (tpp) REVERT: J 92 ASN cc_start: 0.8263 (m110) cc_final: 0.7860 (t0) REVERT: J 107 GLU cc_start: 0.7423 (pt0) cc_final: 0.7030 (pt0) REVERT: J 117 GLU cc_start: 0.7612 (mt-10) cc_final: 0.7206 (mm-30) REVERT: J 121 GLN cc_start: 0.8302 (tm-30) cc_final: 0.7908 (tt0) REVERT: J 122 ILE cc_start: 0.8545 (OUTLIER) cc_final: 0.8050 (tp) REVERT: J 134 VAL cc_start: 0.8850 (t) cc_final: 0.8129 (p) REVERT: J 136 ILE cc_start: 0.8712 (mp) cc_final: 0.8320 (mm) REVERT: J 154 ASP cc_start: 0.7262 (t0) cc_final: 0.6968 (t0) REVERT: J 165 ILE cc_start: 0.8524 (tt) cc_final: 0.8155 (mt) REVERT: J 183 ARG cc_start: 0.7447 (ttm110) cc_final: 0.6674 (tpp80) REVERT: J 187 ASP cc_start: 0.7170 (m-30) cc_final: 0.6750 (m-30) REVERT: J 191 LYS cc_start: 0.8337 (ttpt) cc_final: 0.7896 (ttpt) REVERT: J 199 SER cc_start: 0.8317 (t) cc_final: 0.7991 (p) REVERT: J 213 LYS cc_start: 0.8280 (ttpt) cc_final: 0.7932 (ttpt) REVERT: J 221 LEU cc_start: 0.8544 (tp) cc_final: 0.8256 (tt) REVERT: J 226 GLU cc_start: 0.7367 (OUTLIER) cc_final: 0.6149 (tm-30) REVERT: J 238 LYS cc_start: 0.8446 (mmmm) cc_final: 0.8171 (mtmm) REVERT: J 253 GLU cc_start: 0.7602 (mp0) cc_final: 0.7018 (mp0) REVERT: J 259 GLU cc_start: 0.7571 (mm-30) cc_final: 0.7017 (mm-30) REVERT: J 263 GLN cc_start: 0.8174 (mp10) cc_final: 0.7411 (mp10) REVERT: J 279 TYR cc_start: 0.8122 (t80) cc_final: 0.7320 (t80) REVERT: J 283 MET cc_start: 0.7284 (mmp) cc_final: 0.7043 (mmm) REVERT: J 284 LYS cc_start: 0.8534 (mttm) cc_final: 0.8028 (mmtt) REVERT: J 290 ARG cc_start: 0.7718 (mtt90) cc_final: 0.7066 (mtt-85) REVERT: J 291 LYS cc_start: 0.8255 (tttm) cc_final: 0.7675 (mmtt) REVERT: J 293 LEU cc_start: 0.8256 (mm) cc_final: 0.7900 (tp) REVERT: J 294 TYR cc_start: 0.8085 (m-10) cc_final: 0.7848 (m-80) REVERT: J 303 THR cc_start: 0.7621 (OUTLIER) cc_final: 0.7333 (p) REVERT: J 313 MET cc_start: 0.8101 (mmt) cc_final: 0.7845 (tpp) REVERT: J 317 ILE cc_start: 0.8544 (tt) cc_final: 0.8328 (tp) REVERT: J 328 LYS cc_start: 0.7622 (mmtt) cc_final: 0.7236 (mmtt) REVERT: J 335 ARG cc_start: 0.7690 (mtm-85) cc_final: 0.7412 (mtm180) REVERT: J 367 PRO cc_start: 0.7821 (Cg_exo) cc_final: 0.7247 (Cg_endo) REVERT: J 373 LYS cc_start: 0.6784 (mmmt) cc_final: 0.6570 (mmtt) REVERT: L 34 ILE cc_start: 0.8777 (mt) cc_final: 0.8100 (tp) REVERT: L 39 ARG cc_start: 0.7341 (OUTLIER) cc_final: 0.6896 (ptp90) REVERT: L 57 GLU cc_start: 0.7681 (pm20) cc_final: 0.7469 (pm20) REVERT: L 61 LYS cc_start: 0.8066 (mtpp) cc_final: 0.7722 (mtpp) REVERT: L 79 TRP cc_start: 0.8686 (m100) cc_final: 0.8320 (m100) REVERT: L 82 MET cc_start: 0.7765 (tpt) cc_final: 0.7550 (tpt) REVERT: L 88 HIS cc_start: 0.8602 (t-90) cc_final: 0.8162 (t-90) REVERT: L 91 TYR cc_start: 0.8033 (m-80) cc_final: 0.7650 (m-80) REVERT: L 92 ASN cc_start: 0.7642 (m110) cc_final: 0.7187 (m110) REVERT: L 93 GLU cc_start: 0.7567 (tt0) cc_final: 0.7277 (tt0) REVERT: L 99 GLU cc_start: 0.7718 (pm20) cc_final: 0.7347 (pm20) REVERT: L 100 GLU cc_start: 0.7918 (mp0) cc_final: 0.6932 (mp0) REVERT: L 113 LYS cc_start: 0.8224 (mttm) cc_final: 0.7958 (mmmm) REVERT: L 119 MET cc_start: 0.7680 (ttm) cc_final: 0.7350 (ttp) REVERT: L 162 ASN cc_start: 0.7438 (m-40) cc_final: 0.7101 (m-40) REVERT: L 167 GLU cc_start: 0.6772 (mt-10) cc_final: 0.6550 (mp0) REVERT: L 176 MET cc_start: 0.6588 (mtp) cc_final: 0.6117 (mtp) REVERT: L 191 LYS cc_start: 0.8440 (mtpt) cc_final: 0.8009 (ttpp) REVERT: L 192 ILE cc_start: 0.8681 (pt) cc_final: 0.8347 (tp) REVERT: L 207 GLU cc_start: 0.7819 (tp30) cc_final: 0.7434 (tp30) REVERT: L 211 ASP cc_start: 0.7913 (m-30) cc_final: 0.7452 (m-30) REVERT: L 222 ASP cc_start: 0.7878 (t0) cc_final: 0.7607 (p0) REVERT: L 227 MET cc_start: 0.8213 (mmm) cc_final: 0.7888 (mmm) REVERT: L 263 GLN cc_start: 0.7943 (mp10) cc_final: 0.7624 (mp10) REVERT: L 266 PHE cc_start: 0.8741 (m-80) cc_final: 0.8439 (m-80) REVERT: L 276 GLU cc_start: 0.7485 (tt0) cc_final: 0.6980 (tt0) REVERT: L 280 ASN cc_start: 0.8311 (m-40) cc_final: 0.7654 (m110) REVERT: L 287 ILE cc_start: 0.7825 (tt) cc_final: 0.7565 (pt) REVERT: L 289 ILE cc_start: 0.8444 (mt) cc_final: 0.8046 (pt) REVERT: L 291 LYS cc_start: 0.8748 (tttm) cc_final: 0.8354 (tptm) REVERT: L 314 GLN cc_start: 0.8238 (tt0) cc_final: 0.7930 (tt0) REVERT: L 316 GLU cc_start: 0.7570 (tp30) cc_final: 0.7316 (tp30) REVERT: L 328 LYS cc_start: 0.8130 (mmtt) cc_final: 0.7459 (mmtt) REVERT: L 335 ARG cc_start: 0.8217 (mtm-85) cc_final: 0.7945 (ptp90) REVERT: L 337 TYR cc_start: 0.7995 (m-10) cc_final: 0.7656 (m-10) REVERT: L 340 TRP cc_start: 0.7979 (t60) cc_final: 0.7561 (t60) REVERT: L 359 LYS cc_start: 0.8256 (ttmm) cc_final: 0.7939 (ttmm) REVERT: L 368 SER cc_start: 0.8664 (p) cc_final: 0.8023 (t) REVERT: M 17 VAL cc_start: 0.8808 (OUTLIER) cc_final: 0.8479 (p) REVERT: M 18 LYS cc_start: 0.8203 (mttp) cc_final: 0.7840 (mttp) REVERT: M 37 ARG cc_start: 0.8135 (mmt90) cc_final: 0.7569 (mpt180) REVERT: M 44 MET cc_start: 0.7750 (mmm) cc_final: 0.7300 (mmm) REVERT: M 50 LYS cc_start: 0.8122 (tptt) cc_final: 0.7803 (tptt) REVERT: M 54 VAL cc_start: 0.8375 (m) cc_final: 0.7999 (p) REVERT: M 61 LYS cc_start: 0.8604 (mtpp) cc_final: 0.7995 (mmtt) REVERT: M 62 ARG cc_start: 0.8182 (ttp-110) cc_final: 0.7874 (ttp-110) REVERT: M 67 LEU cc_start: 0.8145 (mt) cc_final: 0.7845 (mm) REVERT: M 68 LYS cc_start: 0.8075 (ptpp) cc_final: 0.7815 (ptpp) REVERT: M 76 ILE cc_start: 0.8350 (mt) cc_final: 0.7463 (tp) REVERT: M 79 TRP cc_start: 0.7947 (m100) cc_final: 0.7036 (m100) REVERT: M 81 ASP cc_start: 0.7372 (m-30) cc_final: 0.7013 (m-30) REVERT: M 82 MET cc_start: 0.7717 (tpt) cc_final: 0.7104 (tpp) REVERT: M 99 GLU cc_start: 0.7438 (mp0) cc_final: 0.6589 (mp0) REVERT: M 100 GLU cc_start: 0.6631 (tm-30) cc_final: 0.5920 (tm-30) REVERT: M 101 HIS cc_start: 0.7944 (m90) cc_final: 0.7543 (m-70) REVERT: M 105 LEU cc_start: 0.8422 (mt) cc_final: 0.8123 (mm) REVERT: M 128 ASN cc_start: 0.7479 (m-40) cc_final: 0.6611 (p0) REVERT: M 134 VAL cc_start: 0.8237 (t) cc_final: 0.8030 (p) REVERT: M 143 TYR cc_start: 0.8227 (m-80) cc_final: 0.7927 (m-80) REVERT: M 186 THR cc_start: 0.8316 (m) cc_final: 0.7949 (p) REVERT: M 199 SER cc_start: 0.8764 (t) cc_final: 0.8476 (p) REVERT: M 221 LEU cc_start: 0.8621 (OUTLIER) cc_final: 0.8340 (tp) REVERT: M 224 GLU cc_start: 0.7725 (mm-30) cc_final: 0.7403 (mm-30) REVERT: M 226 GLU cc_start: 0.7723 (mm-30) cc_final: 0.6931 (tm-30) REVERT: M 232 SER cc_start: 0.8368 (t) cc_final: 0.7949 (p) REVERT: M 241 GLU cc_start: 0.6712 (pp20) cc_final: 0.6469 (pp20) REVERT: M 250 ILE cc_start: 0.8238 (tp) cc_final: 0.7850 (mp) REVERT: M 252 ASN cc_start: 0.8538 (p0) cc_final: 0.7792 (p0) REVERT: M 280 ASN cc_start: 0.7652 (m110) cc_final: 0.7367 (m110) REVERT: M 283 MET cc_start: 0.7503 (mmm) cc_final: 0.6753 (mmm) REVERT: M 284 LYS cc_start: 0.8302 (mttm) cc_final: 0.7918 (ttmt) REVERT: M 288 ASP cc_start: 0.7479 (t70) cc_final: 0.6906 (t0) REVERT: M 290 ARG cc_start: 0.7911 (mtt90) cc_final: 0.7611 (mtt180) REVERT: M 315 LYS cc_start: 0.8553 (tmmt) cc_final: 0.8172 (ttmt) REVERT: M 328 LYS cc_start: 0.7677 (mmtt) cc_final: 0.7448 (mmtp) REVERT: M 341 ILE cc_start: 0.8658 (mt) cc_final: 0.8433 (mm) REVERT: M 346 LEU cc_start: 0.8490 (tp) cc_final: 0.8039 (tt) REVERT: M 352 PHE cc_start: 0.7134 (t80) cc_final: 0.6722 (t80) REVERT: M 356 TRP cc_start: 0.7459 (m100) cc_final: 0.7074 (m100) REVERT: M 364 GLU cc_start: 0.8346 (pm20) cc_final: 0.7668 (pm20) REVERT: N 9 VAL cc_start: 0.7883 (m) cc_final: 0.7655 (p) REVERT: N 28 ARG cc_start: 0.7489 (tpp-160) cc_final: 0.7211 (tpp80) REVERT: N 31 PHE cc_start: 0.7882 (p90) cc_final: 0.7458 (p90) REVERT: N 34 ILE cc_start: 0.8489 (mt) cc_final: 0.8178 (tp) REVERT: N 57 GLU cc_start: 0.7763 (pt0) cc_final: 0.7443 (pt0) REVERT: N 61 LYS cc_start: 0.8852 (mtmt) cc_final: 0.8644 (mtmt) REVERT: N 66 THR cc_start: 0.8177 (OUTLIER) cc_final: 0.7763 (p) REVERT: N 84 LYS cc_start: 0.8652 (ttmm) cc_final: 0.8415 (tppt) REVERT: N 92 ASN cc_start: 0.6750 (m110) cc_final: 0.6425 (m110) REVERT: N 93 GLU cc_start: 0.6987 (pt0) cc_final: 0.6583 (pt0) REVERT: N 95 ARG cc_start: 0.7666 (mtt90) cc_final: 0.7447 (ptp90) REVERT: N 100 GLU cc_start: 0.7358 (tm-30) cc_final: 0.6926 (tm-30) REVERT: N 105 LEU cc_start: 0.8496 (mt) cc_final: 0.7955 (mt) REVERT: N 107 GLU cc_start: 0.6942 (pt0) cc_final: 0.6592 (pt0) REVERT: N 116 ARG cc_start: 0.7911 (ttm110) cc_final: 0.7328 (mtm-85) REVERT: N 117 GLU cc_start: 0.7980 (mt-10) cc_final: 0.7544 (mt-10) REVERT: N 118 LYS cc_start: 0.8322 (tptm) cc_final: 0.7306 (tptm) REVERT: N 121 GLN cc_start: 0.7701 (tm-30) cc_final: 0.7247 (tm-30) REVERT: N 123 MET cc_start: 0.7740 (tpt) cc_final: 0.7328 (tpt) REVERT: N 132 MET cc_start: 0.7089 (ppp) cc_final: 0.6799 (ppp) REVERT: N 153 LEU cc_start: 0.8535 (tt) cc_final: 0.8258 (tt) REVERT: N 167 GLU cc_start: 0.7365 (pt0) cc_final: 0.6924 (pt0) REVERT: N 175 ILE cc_start: 0.8836 (mt) cc_final: 0.8393 (tt) REVERT: N 183 ARG cc_start: 0.7451 (mmm-85) cc_final: 0.7235 (mmm-85) REVERT: N 189 LEU cc_start: 0.8585 (OUTLIER) cc_final: 0.8268 (tp) REVERT: N 191 LYS cc_start: 0.8371 (mtpt) cc_final: 0.7585 (mtpt) REVERT: N 195 GLU cc_start: 0.7340 (mm-30) cc_final: 0.7090 (mm-30) REVERT: N 196 ARG cc_start: 0.7802 (ttm170) cc_final: 0.7371 (mtt90) REVERT: N 198 TYR cc_start: 0.8117 (m-10) cc_final: 0.7905 (m-80) REVERT: N 206 ARG cc_start: 0.7848 (ttm-80) cc_final: 0.7517 (ttp80) REVERT: N 207 GLU cc_start: 0.7454 (tp30) cc_final: 0.6545 (tp30) REVERT: N 211 ASP cc_start: 0.7642 (m-30) cc_final: 0.6533 (m-30) REVERT: N 226 GLU cc_start: 0.7474 (OUTLIER) cc_final: 0.6807 (tm-30) REVERT: N 229 THR cc_start: 0.8334 (m) cc_final: 0.8112 (p) REVERT: N 253 GLU cc_start: 0.7746 (mp0) cc_final: 0.7425 (mp0) REVERT: N 263 GLN cc_start: 0.7889 (mp10) cc_final: 0.6882 (mt0) REVERT: N 266 PHE cc_start: 0.8179 (m-10) cc_final: 0.7761 (m-10) REVERT: N 275 HIS cc_start: 0.8156 (p90) cc_final: 0.7902 (p90) REVERT: N 276 GLU cc_start: 0.7576 (tt0) cc_final: 0.7215 (tt0) REVERT: N 292 ASP cc_start: 0.8148 (m-30) cc_final: 0.7462 (m-30) REVERT: N 296 ASN cc_start: 0.8262 (m110) cc_final: 0.7905 (m110) REVERT: N 313 MET cc_start: 0.8057 (mmm) cc_final: 0.7679 (tpp) REVERT: N 316 GLU cc_start: 0.8003 (tp30) cc_final: 0.6868 (tp30) REVERT: N 317 ILE cc_start: 0.8545 (mt) cc_final: 0.8089 (tp) REVERT: N 334 GLU cc_start: 0.8103 (mp0) cc_final: 0.7611 (mp0) REVERT: N 338 SER cc_start: 0.8239 (p) cc_final: 0.7874 (m) REVERT: N 345 ILE cc_start: 0.8803 (mt) cc_final: 0.8502 (mt) REVERT: N 346 LEU cc_start: 0.8608 (tp) cc_final: 0.8383 (tp) REVERT: N 349 LEU cc_start: 0.8354 (OUTLIER) cc_final: 0.7947 (mt) REVERT: N 358 THR cc_start: 0.8050 (p) cc_final: 0.7384 (t) REVERT: N 361 GLU cc_start: 0.7858 (pt0) cc_final: 0.7434 (pt0) REVERT: N 372 ARG cc_start: 0.7838 (ptp90) cc_final: 0.7246 (ptp90) REVERT: R 28 ARG cc_start: 0.6441 (mmm160) cc_final: 0.5819 (mmm160) REVERT: R 50 LYS cc_start: 0.8327 (tptt) cc_final: 0.7779 (tptt) REVERT: R 87 HIS cc_start: 0.8303 (t-90) cc_final: 0.8051 (t-90) REVERT: R 92 ASN cc_start: 0.7991 (m110) cc_final: 0.7526 (m110) REVERT: R 105 LEU cc_start: 0.8232 (mt) cc_final: 0.7568 (tp) REVERT: R 115 ASN cc_start: 0.8034 (t0) cc_final: 0.7656 (t0) REVERT: R 116 ARG cc_start: 0.7612 (ttm110) cc_final: 0.7406 (mtm110) REVERT: R 118 LYS cc_start: 0.8386 (tptm) cc_final: 0.7506 (tptm) REVERT: R 136 ILE cc_start: 0.8473 (mp) cc_final: 0.8083 (mt) REVERT: R 147 ARG cc_start: 0.7525 (mtm110) cc_final: 0.6837 (ttp-110) REVERT: R 159 VAL cc_start: 0.8435 (p) cc_final: 0.8035 (t) REVERT: R 176 MET cc_start: 0.6698 (mtp) cc_final: 0.6437 (mtp) REVERT: R 191 LYS cc_start: 0.8564 (mtpt) cc_final: 0.8251 (mtpt) REVERT: R 205 GLU cc_start: 0.7364 (mp0) cc_final: 0.6857 (mp0) REVERT: R 223 PHE cc_start: 0.8117 (t80) cc_final: 0.7283 (t80) REVERT: R 224 GLU cc_start: 0.7777 (mm-30) cc_final: 0.7227 (mm-30) REVERT: R 225 ASN cc_start: 0.8813 (t0) cc_final: 0.8597 (t0) REVERT: R 226 GLU cc_start: 0.7538 (tm-30) cc_final: 0.7139 (tm-30) REVERT: R 238 LYS cc_start: 0.8287 (ttmt) cc_final: 0.8056 (mtmt) REVERT: R 240 TYR cc_start: 0.7450 (t80) cc_final: 0.7124 (t80) REVERT: R 253 GLU cc_start: 0.8212 (pm20) cc_final: 0.7726 (pm20) REVERT: R 255 PHE cc_start: 0.6810 (p90) cc_final: 0.6136 (p90) REVERT: R 265 SER cc_start: 0.8444 (p) cc_final: 0.8222 (p) REVERT: R 274 ILE cc_start: 0.8572 (pt) cc_final: 0.8294 (pt) REVERT: R 275 HIS cc_start: 0.8381 (p90) cc_final: 0.7458 (p-80) REVERT: R 278 THR cc_start: 0.8283 (m) cc_final: 0.7910 (p) REVERT: R 281 SER cc_start: 0.8613 (t) cc_final: 0.8403 (p) REVERT: R 292 ASP cc_start: 0.7795 (m-30) cc_final: 0.7468 (m-30) REVERT: R 297 ASN cc_start: 0.6828 (m-40) cc_final: 0.6458 (m-40) REVERT: R 313 MET cc_start: 0.8293 (tpp) cc_final: 0.8067 (mmt) REVERT: R 315 LYS cc_start: 0.8650 (tmmt) cc_final: 0.8340 (ptmm) REVERT: R 316 GLU cc_start: 0.8147 (tp30) cc_final: 0.7668 (tp30) REVERT: R 328 LYS cc_start: 0.8552 (mmtt) cc_final: 0.8219 (mmtt) REVERT: R 349 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8480 (mp) REVERT: R 353 GLN cc_start: 0.7528 (mp10) cc_final: 0.7074 (mp10) REVERT: R 361 GLU cc_start: 0.7864 (pt0) cc_final: 0.7577 (pt0) REVERT: S 21 PHE cc_start: 0.7587 (m-80) cc_final: 0.6638 (m-80) REVERT: S 24 ASP cc_start: 0.7147 (t0) cc_final: 0.6672 (t0) REVERT: S 33 SER cc_start: 0.8473 (t) cc_final: 0.7938 (p) REVERT: S 34 ILE cc_start: 0.8382 (mt) cc_final: 0.8073 (tp) REVERT: S 49 GLN cc_start: 0.7565 (pt0) cc_final: 0.7310 (pm20) REVERT: S 69 TYR cc_start: 0.8195 (m-80) cc_final: 0.7872 (m-80) REVERT: S 72 GLU cc_start: 0.7517 (pt0) cc_final: 0.7045 (pp20) REVERT: S 81 ASP cc_start: 0.7547 (m-30) cc_final: 0.7232 (m-30) REVERT: S 83 GLU cc_start: 0.8076 (mt-10) cc_final: 0.7576 (mt-10) REVERT: S 85 ILE cc_start: 0.8776 (tt) cc_final: 0.8204 (pt) REVERT: S 91 TYR cc_start: 0.8141 (m-80) cc_final: 0.7642 (m-80) REVERT: S 107 GLU cc_start: 0.7438 (pt0) cc_final: 0.7193 (pt0) REVERT: S 113 LYS cc_start: 0.8172 (mttm) cc_final: 0.7546 (mttm) REVERT: S 125 GLU cc_start: 0.6851 (mp0) cc_final: 0.6033 (mp0) REVERT: S 137 GLN cc_start: 0.8010 (mm110) cc_final: 0.7768 (mm-40) REVERT: S 139 VAL cc_start: 0.8534 (m) cc_final: 0.8316 (p) REVERT: S 143 TYR cc_start: 0.8058 (m-80) cc_final: 0.7671 (m-80) REVERT: S 151 ILE cc_start: 0.8112 (OUTLIER) cc_final: 0.7747 (pt) REVERT: S 169 TYR cc_start: 0.7876 (m-80) cc_final: 0.7420 (m-80) REVERT: S 184 ASP cc_start: 0.7568 (m-30) cc_final: 0.7253 (m-30) REVERT: S 195 GLU cc_start: 0.7290 (mm-30) cc_final: 0.6548 (mm-30) REVERT: S 196 ARG cc_start: 0.7738 (mtt180) cc_final: 0.7361 (mtt180) REVERT: S 210 ARG cc_start: 0.8061 (ttp80) cc_final: 0.7300 (ttp-110) REVERT: S 214 GLU cc_start: 0.7881 (pt0) cc_final: 0.7426 (pt0) REVERT: S 225 ASN cc_start: 0.8417 (t0) cc_final: 0.7968 (t0) REVERT: S 255 PHE cc_start: 0.8008 (p90) cc_final: 0.7749 (p90) REVERT: S 259 GLU cc_start: 0.7497 (mm-30) cc_final: 0.7173 (mm-30) REVERT: S 263 GLN cc_start: 0.8133 (mm-40) cc_final: 0.7768 (mt0) REVERT: S 284 LYS cc_start: 0.8426 (ttmm) cc_final: 0.8131 (ttmm) REVERT: S 288 ASP cc_start: 0.7241 (t0) cc_final: 0.6813 (t0) REVERT: S 292 ASP cc_start: 0.7683 (m-30) cc_final: 0.7380 (m-30) REVERT: S 315 LYS cc_start: 0.8858 (tmmt) cc_final: 0.8513 (ttpp) REVERT: S 317 ILE cc_start: 0.8781 (mt) cc_final: 0.8471 (tp) REVERT: S 337 TYR cc_start: 0.7132 (m-10) cc_final: 0.6628 (m-80) REVERT: S 346 LEU cc_start: 0.8475 (tp) cc_final: 0.7898 (tt) REVERT: S 349 LEU cc_start: 0.8562 (OUTLIER) cc_final: 0.8217 (mt) REVERT: S 356 TRP cc_start: 0.7704 (m100) cc_final: 0.6870 (m100) REVERT: S 360 GLN cc_start: 0.7426 (pp30) cc_final: 0.7116 (pp30) REVERT: U 12 ASN cc_start: 0.7926 (m-40) cc_final: 0.7553 (m-40) REVERT: U 51 ASP cc_start: 0.8210 (p0) cc_final: 0.7983 (p0) REVERT: U 53 TYR cc_start: 0.7800 (m-80) cc_final: 0.7558 (m-10) REVERT: U 62 ARG cc_start: 0.8009 (ptt180) cc_final: 0.7609 (ptp90) REVERT: U 68 LYS cc_start: 0.7964 (ptpp) cc_final: 0.7453 (mtmm) REVERT: U 113 LYS cc_start: 0.8191 (mttm) cc_final: 0.7557 (mttm) REVERT: U 117 GLU cc_start: 0.7696 (mt-10) cc_final: 0.7170 (mt-10) REVERT: U 118 LYS cc_start: 0.8163 (tptm) cc_final: 0.7359 (tptm) REVERT: U 122 ILE cc_start: 0.8549 (tt) cc_final: 0.8250 (tt) REVERT: U 139 VAL cc_start: 0.8136 (m) cc_final: 0.7620 (t) REVERT: U 140 LEU cc_start: 0.8333 (mt) cc_final: 0.8129 (mm) REVERT: U 143 TYR cc_start: 0.8249 (m-80) cc_final: 0.6831 (m-80) REVERT: U 151 ILE cc_start: 0.8509 (tt) cc_final: 0.8300 (pt) REVERT: U 154 ASP cc_start: 0.7723 (t0) cc_final: 0.7031 (t0) REVERT: U 184 ASP cc_start: 0.7921 (m-30) cc_final: 0.7651 (m-30) REVERT: U 190 MET cc_start: 0.7736 (ptp) cc_final: 0.6883 (ptp) REVERT: U 205 GLU cc_start: 0.6965 (mp0) cc_final: 0.6447 (mp0) REVERT: U 206 ARG cc_start: 0.8091 (ttm-80) cc_final: 0.7717 (ttm-80) REVERT: U 226 GLU cc_start: 0.7176 (tm-30) cc_final: 0.6623 (tm-30) REVERT: U 227 MET cc_start: 0.7675 (tmm) cc_final: 0.7190 (tmm) REVERT: U 240 TYR cc_start: 0.8083 (t80) cc_final: 0.7672 (t80) REVERT: U 259 GLU cc_start: 0.8029 (mm-30) cc_final: 0.7417 (tp30) REVERT: U 265 SER cc_start: 0.8576 (p) cc_final: 0.8299 (p) REVERT: U 276 GLU cc_start: 0.7623 (tt0) cc_final: 0.7178 (tt0) REVERT: U 280 ASN cc_start: 0.7852 (m-40) cc_final: 0.7628 (m-40) REVERT: U 284 LYS cc_start: 0.7999 (mttm) cc_final: 0.7685 (mttm) REVERT: U 287 ILE cc_start: 0.8253 (OUTLIER) cc_final: 0.7851 (mt) REVERT: U 309 ILE cc_start: 0.8540 (tp) cc_final: 0.8210 (tt) REVERT: U 315 LYS cc_start: 0.7936 (tmmt) cc_final: 0.7402 (tmmt) REVERT: U 316 GLU cc_start: 0.7196 (tp30) cc_final: 0.6838 (mt-10) REVERT: U 340 TRP cc_start: 0.7950 (t60) cc_final: 0.7208 (t60) REVERT: U 349 LEU cc_start: 0.8521 (OUTLIER) cc_final: 0.8217 (mp) REVERT: U 359 LYS cc_start: 0.8053 (ttmm) cc_final: 0.7653 (ttmm) REVERT: U 361 GLU cc_start: 0.6405 (pm20) cc_final: 0.6106 (pm20) REVERT: W 12 ASN cc_start: 0.7694 (OUTLIER) cc_final: 0.7402 (t0) REVERT: W 28 ARG cc_start: 0.8102 (mmm-85) cc_final: 0.7680 (mmm-85) REVERT: W 30 VAL cc_start: 0.8595 (p) cc_final: 0.8284 (m) REVERT: W 68 LYS cc_start: 0.8546 (mtmm) cc_final: 0.8149 (mtpp) REVERT: W 83 GLU cc_start: 0.7707 (mt-10) cc_final: 0.7453 (mt-10) REVERT: W 110 LEU cc_start: 0.8141 (mp) cc_final: 0.7872 (tp) REVERT: W 118 LYS cc_start: 0.8446 (tptm) cc_final: 0.7597 (tptm) REVERT: W 163 VAL cc_start: 0.8562 (t) cc_final: 0.8292 (m) REVERT: W 167 GLU cc_start: 0.7661 (OUTLIER) cc_final: 0.7339 (pp20) REVERT: W 176 MET cc_start: 0.6804 (mtt) cc_final: 0.6099 (mtt) REVERT: W 183 ARG cc_start: 0.7392 (tpp80) cc_final: 0.7082 (tpp80) REVERT: W 191 LYS cc_start: 0.8543 (mtpt) cc_final: 0.7861 (mtpt) REVERT: W 195 GLU cc_start: 0.7548 (mm-30) cc_final: 0.7228 (mm-30) REVERT: W 196 ARG cc_start: 0.7754 (ttm170) cc_final: 0.7447 (ttm170) REVERT: W 208 ILE cc_start: 0.8636 (pt) cc_final: 0.8192 (mt) REVERT: W 214 GLU cc_start: 0.7597 (pt0) cc_final: 0.6801 (pp20) REVERT: W 215 LYS cc_start: 0.8416 (mmtt) cc_final: 0.7201 (mmtt) REVERT: W 223 PHE cc_start: 0.8374 (t80) cc_final: 0.7848 (t80) REVERT: W 224 GLU cc_start: 0.7615 (mm-30) cc_final: 0.7026 (tp30) REVERT: W 241 GLU cc_start: 0.7253 (pp20) cc_final: 0.6972 (pp20) REVERT: W 242 LEU cc_start: 0.8617 (mp) cc_final: 0.8147 (mp) REVERT: W 252 ASN cc_start: 0.8756 (p0) cc_final: 0.8422 (p0) REVERT: W 253 GLU cc_start: 0.8156 (mp0) cc_final: 0.7431 (mp0) REVERT: W 260 THR cc_start: 0.8546 (m) cc_final: 0.8157 (t) REVERT: W 261 LEU cc_start: 0.8950 (OUTLIER) cc_final: 0.8568 (mm) REVERT: W 276 GLU cc_start: 0.8033 (tt0) cc_final: 0.7537 (tt0) REVERT: W 280 ASN cc_start: 0.8322 (m110) cc_final: 0.8016 (m110) REVERT: W 281 SER cc_start: 0.8107 (t) cc_final: 0.6970 (m) REVERT: W 282 ILE cc_start: 0.8046 (mt) cc_final: 0.7783 (tp) REVERT: W 284 LYS cc_start: 0.8240 (mttm) cc_final: 0.7863 (mttm) REVERT: W 312 ARG cc_start: 0.7805 (tpt170) cc_final: 0.7559 (tpt170) REVERT: W 316 GLU cc_start: 0.7884 (tp30) cc_final: 0.7678 (tp30) REVERT: W 317 ILE cc_start: 0.8493 (mt) cc_final: 0.8254 (mm) REVERT: W 320 LEU cc_start: 0.8411 (mp) cc_final: 0.8151 (tt) REVERT: W 335 ARG cc_start: 0.6953 (mtm-85) cc_final: 0.6499 (mtm-85) REVERT: W 345 ILE cc_start: 0.8627 (mt) cc_final: 0.8357 (tt) outliers start: 124 outliers final: 78 residues processed: 1456 average time/residue: 0.2245 time to fit residues: 496.4635 Evaluate side-chains 1508 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 102 poor density : 1406 time to evaluate : 1.145 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 529 VAL Chi-restraints excluded: chain B residue 536 HIS Chi-restraints excluded: chain B residue 538 MET Chi-restraints excluded: chain B residue 539 HIS Chi-restraints excluded: chain B residue 604 GLU Chi-restraints excluded: chain B residue 624 LEU Chi-restraints excluded: chain A residue 529 VAL Chi-restraints excluded: chain A residue 547 LEU Chi-restraints excluded: chain A residue 566 ARG Chi-restraints excluded: chain A residue 586 LEU Chi-restraints excluded: chain A residue 604 GLU Chi-restraints excluded: chain A residue 624 LEU Chi-restraints excluded: chain C residue 529 VAL Chi-restraints excluded: chain C residue 539 HIS Chi-restraints excluded: chain C residue 547 LEU Chi-restraints excluded: chain C residue 566 ARG Chi-restraints excluded: chain I residue 529 VAL Chi-restraints excluded: chain I residue 539 HIS Chi-restraints excluded: chain I residue 566 ARG Chi-restraints excluded: chain J residue 6 THR Chi-restraints excluded: chain J residue 9 VAL Chi-restraints excluded: chain J residue 34 ILE Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 226 GLU Chi-restraints excluded: chain J residue 239 SER Chi-restraints excluded: chain J residue 303 THR Chi-restraints excluded: chain J residue 324 THR Chi-restraints excluded: chain J residue 346 LEU Chi-restraints excluded: chain L residue 17 VAL Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 83 GLU Chi-restraints excluded: chain L residue 87 HIS Chi-restraints excluded: chain L residue 142 LEU Chi-restraints excluded: chain L residue 149 THR Chi-restraints excluded: chain L residue 293 LEU Chi-restraints excluded: chain M residue 10 CYS Chi-restraints excluded: chain M residue 17 VAL Chi-restraints excluded: chain M residue 94 LEU Chi-restraints excluded: chain M residue 219 VAL Chi-restraints excluded: chain M residue 221 LEU Chi-restraints excluded: chain M residue 324 THR Chi-restraints excluded: chain M residue 358 THR Chi-restraints excluded: chain N residue 17 VAL Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain N residue 142 LEU Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 185 LEU Chi-restraints excluded: chain N residue 189 LEU Chi-restraints excluded: chain N residue 205 GLU Chi-restraints excluded: chain N residue 219 VAL Chi-restraints excluded: chain N residue 226 GLU Chi-restraints excluded: chain N residue 241 GLU Chi-restraints excluded: chain N residue 248 ILE Chi-restraints excluded: chain N residue 267 ILE Chi-restraints excluded: chain N residue 328 LYS Chi-restraints excluded: chain N residue 349 LEU Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 107 GLU Chi-restraints excluded: chain R residue 124 PHE Chi-restraints excluded: chain R residue 165 ILE Chi-restraints excluded: chain R residue 183 ARG Chi-restraints excluded: chain R residue 247 VAL Chi-restraints excluded: chain R residue 324 THR Chi-restraints excluded: chain R residue 325 MET Chi-restraints excluded: chain R residue 349 LEU Chi-restraints excluded: chain S residue 17 VAL Chi-restraints excluded: chain S residue 30 VAL Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 124 PHE Chi-restraints excluded: chain S residue 151 ILE Chi-restraints excluded: chain S residue 165 ILE Chi-restraints excluded: chain S residue 189 LEU Chi-restraints excluded: chain S residue 205 GLU Chi-restraints excluded: chain S residue 349 LEU Chi-restraints excluded: chain U residue 14 SER Chi-restraints excluded: chain U residue 17 VAL Chi-restraints excluded: chain U residue 142 LEU Chi-restraints excluded: chain U residue 159 VAL Chi-restraints excluded: chain U residue 165 ILE Chi-restraints excluded: chain U residue 202 THR Chi-restraints excluded: chain U residue 213 LYS Chi-restraints excluded: chain U residue 242 LEU Chi-restraints excluded: chain U residue 287 ILE Chi-restraints excluded: chain U residue 326 LYS Chi-restraints excluded: chain U residue 349 LEU Chi-restraints excluded: chain W residue 8 LEU Chi-restraints excluded: chain W residue 12 ASN Chi-restraints excluded: chain W residue 65 LEU Chi-restraints excluded: chain W residue 76 ILE Chi-restraints excluded: chain W residue 107 GLU Chi-restraints excluded: chain W residue 123 MET Chi-restraints excluded: chain W residue 136 ILE Chi-restraints excluded: chain W residue 153 LEU Chi-restraints excluded: chain W residue 165 ILE Chi-restraints excluded: chain W residue 167 GLU Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain W residue 209 VAL Chi-restraints excluded: chain W residue 261 LEU Chi-restraints excluded: chain W residue 269 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 213 optimal weight: 6.9990 chunk 44 optimal weight: 9.9990 chunk 356 optimal weight: 1.9990 chunk 286 optimal weight: 0.9980 chunk 271 optimal weight: 6.9990 chunk 121 optimal weight: 0.9980 chunk 281 optimal weight: 0.0170 chunk 138 optimal weight: 9.9990 chunk 220 optimal weight: 2.9990 chunk 174 optimal weight: 0.7980 chunk 40 optimal weight: 6.9990 overall best weight: 0.9620 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 536 HIS A 615 GLN C 539 HIS J 40 HIS L 111 ASN L 137 GLN ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 173 HIS M 252 ASN ** R 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 128 ASN ** S 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 280 ASN ** U 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 12 ASN W 111 ASN ** W 371 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3663 r_free = 0.3663 target = 0.119684 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3421 r_free = 0.3421 target = 0.102923 restraints weight = 56060.281| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3470 r_free = 0.3470 target = 0.106212 restraints weight = 26186.877| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3500 r_free = 0.3500 target = 0.108269 restraints weight = 14956.600| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 45)----------------| | r_work = 0.3519 r_free = 0.3519 target = 0.109606 restraints weight = 9838.913| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 43)----------------| | r_work = 0.3531 r_free = 0.3531 target = 0.110475 restraints weight = 7302.930| |-----------------------------------------------------------------------------| r_work (final): 0.3526 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7307 moved from start: 0.5569 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.103 28924 Z= 0.163 Angle : 0.813 16.481 39240 Z= 0.387 Chirality : 0.049 0.265 4380 Planarity : 0.005 0.061 5032 Dihedral : 6.609 100.931 4016 Min Nonbonded Distance : 1.843 Molprobity Statistics. All-atom Clashscore : 15.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.79 % Favored : 95.21 % Rotamer: Outliers : 3.65 % Allowed : 28.28 % Favored : 68.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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 aren not related in a simple way. whole: -0.41 (0.14), residues: 3568 helix: -0.02 (0.13), residues: 1440 sheet: -1.31 (0.22), residues: 552 loop : 0.13 (0.17), residues: 1576 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG L 95 TYR 0.038 0.002 TYR R 279 PHE 0.036 0.001 PHE L 31 TRP 0.079 0.002 TRP R 340 HIS 0.008 0.001 HIS A 612 Details of bonding type rmsd covalent geometry : bond 0.00372 (28924) covalent geometry : angle 0.81269 (39240) hydrogen bonds : bond 0.03424 ( 1120) hydrogen bonds : angle 5.20242 ( 2940) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7136 Ramachandran restraints generated. 3568 Oldfield, 0 Emsley, 3568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1506 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 110 poor density : 1396 time to evaluate : 1.157 Fit side-chains revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LYS A 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LYS C 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 535 MET cc_start: 0.7733 (ptp) cc_final: 0.7419 (ptp) REVERT: B 612 HIS cc_start: 0.8358 (m-70) cc_final: 0.7898 (m90) REVERT: B 615 GLN cc_start: 0.7554 (mp10) cc_final: 0.6545 (mp10) REVERT: B 619 LEU cc_start: 0.8358 (mt) cc_final: 0.8058 (mt) REVERT: B 624 LEU cc_start: 0.8264 (OUTLIER) cc_final: 0.7769 (pp) REVERT: B 643 LEU cc_start: 0.7650 (mt) cc_final: 0.7296 (mt) REVERT: A 543 ARG cc_start: 0.7816 (ttt-90) cc_final: 0.7461 (ttt90) REVERT: A 547 LEU cc_start: 0.7806 (OUTLIER) cc_final: 0.7524 (mp) REVERT: A 566 ARG cc_start: 0.7197 (OUTLIER) cc_final: 0.6940 (pmt-80) REVERT: A 579 ASP cc_start: 0.7745 (p0) cc_final: 0.7452 (p0) REVERT: A 603 MET cc_start: 0.7386 (tpt) cc_final: 0.7172 (tpt) REVERT: A 604 GLU cc_start: 0.7324 (OUTLIER) cc_final: 0.7107 (mp0) REVERT: A 621 GLU cc_start: 0.7926 (tt0) cc_final: 0.7684 (tt0) REVERT: A 628 ARG cc_start: 0.7523 (ptm-80) cc_final: 0.7182 (ptm-80) REVERT: A 650 LEU cc_start: 0.7979 (mt) cc_final: 0.7755 (mt) REVERT: C 526 LEU cc_start: 0.8358 (mt) cc_final: 0.8127 (mt) REVERT: C 538 MET cc_start: 0.5005 (ppp) cc_final: 0.4522 (ppp) REVERT: C 615 GLN cc_start: 0.7093 (mp10) cc_final: 0.6488 (mp10) REVERT: C 643 LEU cc_start: 0.7792 (mt) cc_final: 0.7486 (mt) REVERT: C 647 LEU cc_start: 0.8160 (mm) cc_final: 0.7860 (mm) REVERT: I 521 LYS cc_start: 0.8022 (pttp) cc_final: 0.7729 (pttp) REVERT: I 539 HIS cc_start: 0.6059 (OUTLIER) cc_final: 0.5590 (m90) REVERT: I 566 ARG cc_start: 0.7321 (OUTLIER) cc_final: 0.7074 (pmt-80) REVERT: I 603 MET cc_start: 0.8100 (tpt) cc_final: 0.7591 (tpt) REVERT: I 615 GLN cc_start: 0.7506 (mp10) cc_final: 0.7220 (mp10) REVERT: I 657 ARG cc_start: 0.7424 (mmm-85) cc_final: 0.6807 (mmm-85) REVERT: J 53 TYR cc_start: 0.7808 (m-80) cc_final: 0.7347 (m-80) REVERT: J 61 LYS cc_start: 0.8599 (mtpp) cc_final: 0.8184 (mtpp) REVERT: J 78 ASN cc_start: 0.7433 (t0) cc_final: 0.6913 (t0) REVERT: J 92 ASN cc_start: 0.8254 (m110) cc_final: 0.7855 (t0) REVERT: J 117 GLU cc_start: 0.7591 (mt-10) cc_final: 0.7215 (mm-30) REVERT: J 121 GLN cc_start: 0.8251 (tm-30) cc_final: 0.7868 (tt0) REVERT: J 122 ILE cc_start: 0.8540 (OUTLIER) cc_final: 0.8058 (tp) REVERT: J 134 VAL cc_start: 0.8743 (t) cc_final: 0.8103 (p) REVERT: J 136 ILE cc_start: 0.8731 (mp) cc_final: 0.8387 (mm) REVERT: J 165 ILE cc_start: 0.8554 (tt) cc_final: 0.8207 (mt) REVERT: J 183 ARG cc_start: 0.7395 (ttm110) cc_final: 0.6642 (tpp80) REVERT: J 187 ASP cc_start: 0.7147 (m-30) cc_final: 0.6721 (m-30) REVERT: J 191 LYS cc_start: 0.8297 (ttpt) cc_final: 0.7897 (ttpt) REVERT: J 199 SER cc_start: 0.8307 (t) cc_final: 0.7982 (p) REVERT: J 213 LYS cc_start: 0.8256 (ttpt) cc_final: 0.7899 (ttpt) REVERT: J 221 LEU cc_start: 0.8541 (tp) cc_final: 0.8231 (tt) REVERT: J 226 GLU cc_start: 0.7321 (OUTLIER) cc_final: 0.6162 (tm-30) REVERT: J 238 LYS cc_start: 0.8486 (mmmm) cc_final: 0.8138 (mtmm) REVERT: J 253 GLU cc_start: 0.7608 (mp0) cc_final: 0.7085 (mp0) REVERT: J 259 GLU cc_start: 0.7560 (mm-30) cc_final: 0.7005 (mm-30) REVERT: J 263 GLN cc_start: 0.8184 (mp10) cc_final: 0.7381 (mp10) REVERT: J 279 TYR cc_start: 0.8079 (t80) cc_final: 0.7388 (t80) REVERT: J 283 MET cc_start: 0.7200 (mmp) cc_final: 0.6926 (mmm) REVERT: J 284 LYS cc_start: 0.8526 (mttm) cc_final: 0.8038 (mmtt) REVERT: J 287 ILE cc_start: 0.8177 (tt) cc_final: 0.7873 (mp) REVERT: J 290 ARG cc_start: 0.7675 (mtt90) cc_final: 0.7456 (mtt180) REVERT: J 291 LYS cc_start: 0.8217 (tttm) cc_final: 0.7705 (mmtt) REVERT: J 293 LEU cc_start: 0.8252 (mm) cc_final: 0.7931 (tp) REVERT: J 294 TYR cc_start: 0.8059 (m-10) cc_final: 0.7807 (m-80) REVERT: J 303 THR cc_start: 0.7648 (OUTLIER) cc_final: 0.7342 (p) REVERT: J 313 MET cc_start: 0.8006 (mmt) cc_final: 0.7768 (tpp) REVERT: J 317 ILE cc_start: 0.8556 (tt) cc_final: 0.8338 (tp) REVERT: J 328 LYS cc_start: 0.7579 (mmtt) cc_final: 0.7238 (mmtt) REVERT: J 335 ARG cc_start: 0.7705 (mtm-85) cc_final: 0.7452 (mtm180) REVERT: J 367 PRO cc_start: 0.7806 (Cg_exo) cc_final: 0.7260 (Cg_endo) REVERT: L 34 ILE cc_start: 0.8750 (mt) cc_final: 0.8107 (tp) REVERT: L 39 ARG cc_start: 0.7434 (OUTLIER) cc_final: 0.6949 (ptp90) REVERT: L 57 GLU cc_start: 0.7677 (pm20) cc_final: 0.7452 (pm20) REVERT: L 61 LYS cc_start: 0.8079 (mtpp) cc_final: 0.7724 (mtpp) REVERT: L 79 TRP cc_start: 0.8744 (m100) cc_final: 0.8309 (m100) REVERT: L 88 HIS cc_start: 0.8575 (t-90) cc_final: 0.8094 (t-170) REVERT: L 92 ASN cc_start: 0.7652 (m110) cc_final: 0.7138 (m110) REVERT: L 99 GLU cc_start: 0.7688 (pm20) cc_final: 0.7359 (pm20) REVERT: L 100 GLU cc_start: 0.7915 (mp0) cc_final: 0.6942 (mp0) REVERT: L 111 ASN cc_start: 0.7808 (m-40) cc_final: 0.7590 (m110) REVERT: L 113 LYS cc_start: 0.8293 (mttm) cc_final: 0.8066 (mmmm) REVERT: L 119 MET cc_start: 0.7669 (ttm) cc_final: 0.7319 (ttm) REVERT: L 162 ASN cc_start: 0.7438 (m-40) cc_final: 0.7103 (m-40) REVERT: L 167 GLU cc_start: 0.6831 (mt-10) cc_final: 0.6593 (mp0) REVERT: L 176 MET cc_start: 0.6593 (mtp) cc_final: 0.6164 (mtp) REVERT: L 191 LYS cc_start: 0.8427 (mtpt) cc_final: 0.8009 (ttpp) REVERT: L 192 ILE cc_start: 0.8718 (pt) cc_final: 0.8411 (tp) REVERT: L 207 GLU cc_start: 0.7769 (tp30) cc_final: 0.7321 (tp30) REVERT: L 211 ASP cc_start: 0.7905 (m-30) cc_final: 0.7415 (m-30) REVERT: L 222 ASP cc_start: 0.7865 (t0) cc_final: 0.7595 (p0) REVERT: L 227 MET cc_start: 0.8183 (mmm) cc_final: 0.7867 (mmm) REVERT: L 263 GLN cc_start: 0.7994 (mp10) cc_final: 0.7655 (mp10) REVERT: L 266 PHE cc_start: 0.8737 (m-80) cc_final: 0.8449 (m-80) REVERT: L 276 GLU cc_start: 0.7459 (tt0) cc_final: 0.6996 (tt0) REVERT: L 280 ASN cc_start: 0.8316 (m-40) cc_final: 0.7716 (m110) REVERT: L 287 ILE cc_start: 0.7904 (tt) cc_final: 0.7596 (pt) REVERT: L 289 ILE cc_start: 0.8415 (mt) cc_final: 0.8034 (pt) REVERT: L 291 LYS cc_start: 0.8744 (tttm) cc_final: 0.8378 (tptm) REVERT: L 312 ARG cc_start: 0.8291 (ttt-90) cc_final: 0.7995 (ttt-90) REVERT: L 314 GLN cc_start: 0.8241 (tt0) cc_final: 0.7972 (tt0) REVERT: L 316 GLU cc_start: 0.7444 (tp30) cc_final: 0.7185 (tp30) REVERT: L 328 LYS cc_start: 0.8109 (mmtt) cc_final: 0.7524 (mmtt) REVERT: L 337 TYR cc_start: 0.7881 (m-10) cc_final: 0.7645 (m-10) REVERT: L 340 TRP cc_start: 0.8006 (t60) cc_final: 0.7569 (t60) REVERT: L 359 LYS cc_start: 0.8263 (ttmm) cc_final: 0.7939 (ttmm) REVERT: L 368 SER cc_start: 0.8630 (p) cc_final: 0.7969 (t) REVERT: M 17 VAL cc_start: 0.8788 (OUTLIER) cc_final: 0.8451 (p) REVERT: M 18 LYS cc_start: 0.8320 (mttp) cc_final: 0.7942 (mttp) REVERT: M 37 ARG cc_start: 0.8131 (mmt90) cc_final: 0.7522 (mpt180) REVERT: M 44 MET cc_start: 0.7705 (mmm) cc_final: 0.7291 (mmm) REVERT: M 50 LYS cc_start: 0.8138 (tptt) cc_final: 0.7872 (tptt) REVERT: M 54 VAL cc_start: 0.8403 (m) cc_final: 0.8013 (p) REVERT: M 61 LYS cc_start: 0.8610 (mtpp) cc_final: 0.8018 (mmtt) REVERT: M 67 LEU cc_start: 0.8170 (mt) cc_final: 0.7889 (mm) REVERT: M 68 LYS cc_start: 0.8074 (ptpp) cc_final: 0.7835 (ptpp) REVERT: M 76 ILE cc_start: 0.8395 (mt) cc_final: 0.7467 (tp) REVERT: M 79 TRP cc_start: 0.7997 (m100) cc_final: 0.7099 (m100) REVERT: M 81 ASP cc_start: 0.7284 (m-30) cc_final: 0.6963 (m-30) REVERT: M 82 MET cc_start: 0.7669 (tpt) cc_final: 0.7116 (tpp) REVERT: M 99 GLU cc_start: 0.7400 (mp0) cc_final: 0.6628 (mp0) REVERT: M 100 GLU cc_start: 0.6580 (tm-30) cc_final: 0.5815 (tm-30) REVERT: M 101 HIS cc_start: 0.7960 (m90) cc_final: 0.7543 (m-70) REVERT: M 105 LEU cc_start: 0.8439 (mt) cc_final: 0.8158 (mm) REVERT: M 128 ASN cc_start: 0.7459 (m-40) cc_final: 0.6840 (p0) REVERT: M 134 VAL cc_start: 0.8270 (t) cc_final: 0.8044 (p) REVERT: M 199 SER cc_start: 0.8775 (t) cc_final: 0.8434 (p) REVERT: M 221 LEU cc_start: 0.8633 (OUTLIER) cc_final: 0.8324 (tp) REVERT: M 224 GLU cc_start: 0.7614 (mm-30) cc_final: 0.7344 (mm-30) REVERT: M 226 GLU cc_start: 0.7678 (mm-30) cc_final: 0.6897 (tm-30) REVERT: M 241 GLU cc_start: 0.6693 (pp20) cc_final: 0.6453 (pp20) REVERT: M 250 ILE cc_start: 0.8202 (tp) cc_final: 0.7951 (tp) REVERT: M 252 ASN cc_start: 0.8490 (p0) cc_final: 0.7894 (p0) REVERT: M 256 ARG cc_start: 0.7855 (ttp-110) cc_final: 0.7514 (ttm-80) REVERT: M 280 ASN cc_start: 0.7640 (m110) cc_final: 0.7360 (m110) REVERT: M 283 MET cc_start: 0.7500 (mmm) cc_final: 0.6809 (mmm) REVERT: M 284 LYS cc_start: 0.8300 (mttm) cc_final: 0.7944 (ttmt) REVERT: M 288 ASP cc_start: 0.7459 (t70) cc_final: 0.6859 (t0) REVERT: M 290 ARG cc_start: 0.7996 (mtt90) cc_final: 0.7331 (mtt180) REVERT: M 315 LYS cc_start: 0.8580 (tmmt) cc_final: 0.8200 (ttmt) REVERT: M 328 LYS cc_start: 0.7605 (mmtt) cc_final: 0.7383 (mmtp) REVERT: M 341 ILE cc_start: 0.8675 (mt) cc_final: 0.8452 (mm) REVERT: M 346 LEU cc_start: 0.8460 (tp) cc_final: 0.7994 (tt) REVERT: M 352 PHE cc_start: 0.7094 (t80) cc_final: 0.6705 (t80) REVERT: M 356 TRP cc_start: 0.7453 (m100) cc_final: 0.7096 (m100) REVERT: N 9 VAL cc_start: 0.7866 (m) cc_final: 0.7646 (p) REVERT: N 28 ARG cc_start: 0.7570 (tpp-160) cc_final: 0.7177 (tpp80) REVERT: N 31 PHE cc_start: 0.7885 (p90) cc_final: 0.7441 (p90) REVERT: N 34 ILE cc_start: 0.8507 (mt) cc_final: 0.8208 (tp) REVERT: N 39 ARG cc_start: 0.7308 (ptt-90) cc_final: 0.7010 (ttp80) REVERT: N 57 GLU cc_start: 0.7699 (pt0) cc_final: 0.7381 (pt0) REVERT: N 61 LYS cc_start: 0.8817 (mtmt) cc_final: 0.8607 (mtmt) REVERT: N 84 LYS cc_start: 0.8659 (ttmm) cc_final: 0.8405 (tppt) REVERT: N 92 ASN cc_start: 0.6767 (m110) cc_final: 0.6455 (m110) REVERT: N 93 GLU cc_start: 0.6987 (pt0) cc_final: 0.6575 (pt0) REVERT: N 95 ARG cc_start: 0.7618 (mtt90) cc_final: 0.7396 (ptp90) REVERT: N 100 GLU cc_start: 0.7324 (tm-30) cc_final: 0.6906 (tm-30) REVERT: N 107 GLU cc_start: 0.7045 (pt0) cc_final: 0.6508 (pt0) REVERT: N 116 ARG cc_start: 0.7847 (ttm110) cc_final: 0.7593 (mtm-85) REVERT: N 117 GLU cc_start: 0.7965 (mt-10) cc_final: 0.7574 (mt-10) REVERT: N 118 LYS cc_start: 0.8327 (tptm) cc_final: 0.7324 (tptm) REVERT: N 121 GLN cc_start: 0.7694 (tm-30) cc_final: 0.7246 (tm-30) REVERT: N 123 MET cc_start: 0.7721 (tpt) cc_final: 0.7366 (tpt) REVERT: N 132 MET cc_start: 0.7090 (ppp) cc_final: 0.6869 (ppp) REVERT: N 153 LEU cc_start: 0.8578 (tt) cc_final: 0.8301 (tt) REVERT: N 167 GLU cc_start: 0.7328 (pt0) cc_final: 0.6874 (pt0) REVERT: N 175 ILE cc_start: 0.8842 (mt) cc_final: 0.8400 (tt) REVERT: N 189 LEU cc_start: 0.8606 (OUTLIER) cc_final: 0.8259 (tp) REVERT: N 191 LYS cc_start: 0.8387 (mtpt) cc_final: 0.7584 (mtpt) REVERT: N 195 GLU cc_start: 0.7303 (mm-30) cc_final: 0.7087 (mm-30) REVERT: N 196 ARG cc_start: 0.7749 (ttm170) cc_final: 0.7343 (mtt90) REVERT: N 206 ARG cc_start: 0.7799 (ttm-80) cc_final: 0.7518 (ttp80) REVERT: N 207 GLU cc_start: 0.7409 (tp30) cc_final: 0.6547 (tp30) REVERT: N 211 ASP cc_start: 0.7608 (m-30) cc_final: 0.6541 (m-30) REVERT: N 213 LYS cc_start: 0.8558 (ttpt) cc_final: 0.8225 (ttpt) REVERT: N 226 GLU cc_start: 0.7414 (OUTLIER) cc_final: 0.6781 (tm-30) REVERT: N 253 GLU cc_start: 0.7706 (mp0) cc_final: 0.7417 (mp0) REVERT: N 263 GLN cc_start: 0.7892 (mp10) cc_final: 0.6892 (mt0) REVERT: N 266 PHE cc_start: 0.8123 (m-10) cc_final: 0.7738 (m-10) REVERT: N 275 HIS cc_start: 0.8101 (p90) cc_final: 0.7839 (p90) REVERT: N 276 GLU cc_start: 0.7616 (tt0) cc_final: 0.7294 (tt0) REVERT: N 292 ASP cc_start: 0.8150 (m-30) cc_final: 0.7466 (m-30) REVERT: N 296 ASN cc_start: 0.8228 (m110) cc_final: 0.7976 (m110) REVERT: N 316 GLU cc_start: 0.7941 (tp30) cc_final: 0.6883 (tp30) REVERT: N 317 ILE cc_start: 0.8551 (mt) cc_final: 0.8198 (tp) REVERT: N 334 GLU cc_start: 0.8091 (mp0) cc_final: 0.7627 (mp0) REVERT: N 338 SER cc_start: 0.8227 (p) cc_final: 0.7870 (m) REVERT: N 345 ILE cc_start: 0.8810 (mt) cc_final: 0.8545 (mt) REVERT: N 346 LEU cc_start: 0.8602 (tp) cc_final: 0.8383 (tp) REVERT: N 349 LEU cc_start: 0.8338 (OUTLIER) cc_final: 0.7957 (mt) REVERT: N 358 THR cc_start: 0.8210 (p) cc_final: 0.7498 (t) REVERT: N 361 GLU cc_start: 0.7855 (pt0) cc_final: 0.7416 (pt0) REVERT: N 372 ARG cc_start: 0.7805 (ptp90) cc_final: 0.7230 (ptp90) REVERT: R 28 ARG cc_start: 0.6192 (mmm160) cc_final: 0.5547 (mmm160) REVERT: R 37 ARG cc_start: 0.7139 (mmm-85) cc_final: 0.6927 (mmm-85) REVERT: R 50 LYS cc_start: 0.8290 (tptt) cc_final: 0.7792 (tptt) REVERT: R 87 HIS cc_start: 0.8279 (t-90) cc_final: 0.8046 (t-90) REVERT: R 92 ASN cc_start: 0.7967 (m110) cc_final: 0.7521 (m110) REVERT: R 105 LEU cc_start: 0.8236 (mt) cc_final: 0.7690 (tp) REVERT: R 113 LYS cc_start: 0.8492 (mtmm) cc_final: 0.8262 (mtmm) REVERT: R 115 ASN cc_start: 0.7955 (t0) cc_final: 0.7617 (t0) REVERT: R 118 LYS cc_start: 0.8329 (tptm) cc_final: 0.7449 (tptm) REVERT: R 136 ILE cc_start: 0.8517 (mp) cc_final: 0.8161 (mt) REVERT: R 159 VAL cc_start: 0.8434 (p) cc_final: 0.8049 (t) REVERT: R 176 MET cc_start: 0.6685 (mtp) cc_final: 0.6420 (mtp) REVERT: R 191 LYS cc_start: 0.8559 (mtpt) cc_final: 0.8244 (mtpt) REVERT: R 205 GLU cc_start: 0.7290 (mp0) cc_final: 0.6875 (mp0) REVERT: R 223 PHE cc_start: 0.8091 (t80) cc_final: 0.7265 (t80) REVERT: R 224 GLU cc_start: 0.7794 (mm-30) cc_final: 0.7242 (mm-30) REVERT: R 225 ASN cc_start: 0.8798 (t0) cc_final: 0.8594 (t0) REVERT: R 226 GLU cc_start: 0.7502 (tm-30) cc_final: 0.7134 (tm-30) REVERT: R 238 LYS cc_start: 0.8266 (ttmt) cc_final: 0.8027 (mtmt) REVERT: R 240 TYR cc_start: 0.7360 (t80) cc_final: 0.6991 (t80) REVERT: R 241 GLU cc_start: 0.7281 (tm-30) cc_final: 0.6992 (tm-30) REVERT: R 253 GLU cc_start: 0.8146 (pm20) cc_final: 0.7756 (pm20) REVERT: R 255 PHE cc_start: 0.6781 (p90) cc_final: 0.6145 (p90) REVERT: R 265 SER cc_start: 0.8416 (p) cc_final: 0.8198 (p) REVERT: R 274 ILE cc_start: 0.8603 (pt) cc_final: 0.8359 (pt) REVERT: R 275 HIS cc_start: 0.8341 (p90) cc_final: 0.7192 (p90) REVERT: R 278 THR cc_start: 0.8253 (m) cc_final: 0.7901 (p) REVERT: R 292 ASP cc_start: 0.7772 (m-30) cc_final: 0.7459 (m-30) REVERT: R 294 TYR cc_start: 0.8188 (OUTLIER) cc_final: 0.7775 (m-10) REVERT: R 297 ASN cc_start: 0.6892 (m-40) cc_final: 0.6459 (m-40) REVERT: R 313 MET cc_start: 0.8263 (tpp) cc_final: 0.8045 (mmt) REVERT: R 315 LYS cc_start: 0.8620 (tmmt) cc_final: 0.8315 (ptmm) REVERT: R 316 GLU cc_start: 0.8104 (tp30) cc_final: 0.7622 (tp30) REVERT: R 328 LYS cc_start: 0.8544 (mmtt) cc_final: 0.8194 (mmtt) REVERT: R 330 ILE cc_start: 0.8447 (mt) cc_final: 0.8059 (tt) REVERT: R 349 LEU cc_start: 0.9002 (OUTLIER) cc_final: 0.8522 (mp) REVERT: R 353 GLN cc_start: 0.7561 (mp10) cc_final: 0.7062 (mp10) REVERT: R 361 GLU cc_start: 0.7817 (pt0) cc_final: 0.7555 (pt0) REVERT: S 18 LYS cc_start: 0.7981 (mtmm) cc_final: 0.7596 (mtmm) REVERT: S 24 ASP cc_start: 0.7103 (t0) cc_final: 0.6644 (t0) REVERT: S 33 SER cc_start: 0.8472 (t) cc_final: 0.7984 (p) REVERT: S 34 ILE cc_start: 0.8367 (mt) cc_final: 0.8058 (tp) REVERT: S 49 GLN cc_start: 0.7475 (pt0) cc_final: 0.7264 (pm20) REVERT: S 69 TYR cc_start: 0.8187 (m-80) cc_final: 0.7896 (m-80) REVERT: S 72 GLU cc_start: 0.7465 (pt0) cc_final: 0.7034 (pp20) REVERT: S 81 ASP cc_start: 0.7491 (m-30) cc_final: 0.7185 (m-30) REVERT: S 83 GLU cc_start: 0.7968 (mt-10) cc_final: 0.7513 (mt-10) REVERT: S 85 ILE cc_start: 0.8774 (tt) cc_final: 0.8212 (pt) REVERT: S 91 TYR cc_start: 0.8154 (m-80) cc_final: 0.7718 (m-80) REVERT: S 107 GLU cc_start: 0.7452 (pt0) cc_final: 0.7160 (pt0) REVERT: S 113 LYS cc_start: 0.8255 (mttm) cc_final: 0.7600 (mttm) REVERT: S 125 GLU cc_start: 0.6842 (mp0) cc_final: 0.5893 (mp0) REVERT: S 137 GLN cc_start: 0.7992 (mm110) cc_final: 0.7651 (mm-40) REVERT: S 139 VAL cc_start: 0.8501 (m) cc_final: 0.8240 (p) REVERT: S 151 ILE cc_start: 0.8129 (OUTLIER) cc_final: 0.7754 (pt) REVERT: S 169 TYR cc_start: 0.7748 (m-80) cc_final: 0.7249 (m-80) REVERT: S 177 ARG cc_start: 0.7726 (ttt180) cc_final: 0.7129 (ttt90) REVERT: S 184 ASP cc_start: 0.7503 (m-30) cc_final: 0.7230 (m-30) REVERT: S 195 GLU cc_start: 0.7226 (mm-30) cc_final: 0.6557 (mm-30) REVERT: S 196 ARG cc_start: 0.7685 (mtt180) cc_final: 0.7312 (mtt180) REVERT: S 210 ARG cc_start: 0.8010 (ttp80) cc_final: 0.7262 (ttp-110) REVERT: S 214 GLU cc_start: 0.7854 (pt0) cc_final: 0.7425 (pt0) REVERT: S 225 ASN cc_start: 0.8416 (t0) cc_final: 0.7955 (t0) REVERT: S 255 PHE cc_start: 0.8051 (p90) cc_final: 0.7776 (p90) REVERT: S 259 GLU cc_start: 0.7449 (mm-30) cc_final: 0.7131 (mm-30) REVERT: S 263 GLN cc_start: 0.8157 (mm-40) cc_final: 0.7757 (mt0) REVERT: S 283 MET cc_start: 0.8154 (mmp) cc_final: 0.7915 (mmm) REVERT: S 284 LYS cc_start: 0.8428 (ttmm) cc_final: 0.8124 (ttmm) REVERT: S 286 ASP cc_start: 0.6936 (m-30) cc_final: 0.6578 (m-30) REVERT: S 288 ASP cc_start: 0.7168 (t0) cc_final: 0.6781 (t0) REVERT: S 292 ASP cc_start: 0.7622 (m-30) cc_final: 0.7222 (m-30) REVERT: S 315 LYS cc_start: 0.8829 (tmmt) cc_final: 0.8458 (ttpp) REVERT: S 317 ILE cc_start: 0.8777 (mt) cc_final: 0.8506 (tp) REVERT: S 337 TYR cc_start: 0.7089 (m-10) cc_final: 0.6581 (m-80) REVERT: S 346 LEU cc_start: 0.8511 (tp) cc_final: 0.7910 (tt) REVERT: S 349 LEU cc_start: 0.8583 (OUTLIER) cc_final: 0.8222 (mt) REVERT: S 356 TRP cc_start: 0.7690 (m100) cc_final: 0.6852 (m100) REVERT: S 360 GLN cc_start: 0.7419 (pp30) cc_final: 0.7110 (pp30) REVERT: S 362 TYR cc_start: 0.7750 (t80) cc_final: 0.7199 (t80) REVERT: U 37 ARG cc_start: 0.8059 (mmm-85) cc_final: 0.7823 (mmt90) REVERT: U 51 ASP cc_start: 0.8185 (p0) cc_final: 0.7973 (p0) REVERT: U 53 TYR cc_start: 0.7765 (m-80) cc_final: 0.7513 (m-80) REVERT: U 62 ARG cc_start: 0.7981 (ptt180) cc_final: 0.7633 (ptp90) REVERT: U 68 LYS cc_start: 0.7929 (ptpp) cc_final: 0.7222 (ttpp) REVERT: U 78 ASN cc_start: 0.7106 (t0) cc_final: 0.6792 (t0) REVERT: U 113 LYS cc_start: 0.8186 (mttm) cc_final: 0.7599 (mttm) REVERT: U 116 ARG cc_start: 0.7881 (ttm-80) cc_final: 0.7546 (mtp180) REVERT: U 117 GLU cc_start: 0.7628 (mt-10) cc_final: 0.7241 (mt-10) REVERT: U 118 LYS cc_start: 0.8166 (tptm) cc_final: 0.7377 (tptm) REVERT: U 122 ILE cc_start: 0.8560 (tt) cc_final: 0.8308 (tt) REVERT: U 139 VAL cc_start: 0.8121 (m) cc_final: 0.7604 (t) REVERT: U 140 LEU cc_start: 0.8367 (mt) cc_final: 0.8105 (mm) REVERT: U 143 TYR cc_start: 0.8225 (m-80) cc_final: 0.6830 (m-80) REVERT: U 154 ASP cc_start: 0.7658 (t0) cc_final: 0.7161 (t0) REVERT: U 184 ASP cc_start: 0.7869 (m-30) cc_final: 0.7618 (m-30) REVERT: U 190 MET cc_start: 0.7646 (ptp) cc_final: 0.7357 (ptp) REVERT: U 196 ARG cc_start: 0.7220 (ttm-80) cc_final: 0.6924 (mtp85) REVERT: U 205 GLU cc_start: 0.6882 (mp0) cc_final: 0.6544 (mp0) REVERT: U 206 ARG cc_start: 0.8054 (ttm-80) cc_final: 0.7845 (ttm-80) REVERT: U 226 GLU cc_start: 0.7208 (tm-30) cc_final: 0.6617 (tm-30) REVERT: U 227 MET cc_start: 0.7641 (tmm) cc_final: 0.7212 (tmm) REVERT: U 240 TYR cc_start: 0.8048 (t80) cc_final: 0.7763 (t80) REVERT: U 259 GLU cc_start: 0.8041 (mm-30) cc_final: 0.7485 (tp30) REVERT: U 265 SER cc_start: 0.8545 (p) cc_final: 0.8272 (p) REVERT: U 276 GLU cc_start: 0.7626 (tt0) cc_final: 0.7119 (tt0) REVERT: U 280 ASN cc_start: 0.7869 (m-40) cc_final: 0.7604 (m-40) REVERT: U 284 LYS cc_start: 0.7952 (mttm) cc_final: 0.7665 (mttm) REVERT: U 287 ILE cc_start: 0.8270 (OUTLIER) cc_final: 0.7981 (mt) REVERT: U 290 ARG cc_start: 0.8255 (mtt90) cc_final: 0.7820 (mtt-85) REVERT: U 309 ILE cc_start: 0.8544 (tp) cc_final: 0.8198 (tt) REVERT: U 315 LYS cc_start: 0.7892 (tmmt) cc_final: 0.7383 (tmmt) REVERT: U 316 GLU cc_start: 0.7114 (tp30) cc_final: 0.6710 (mt-10) REVERT: U 340 TRP cc_start: 0.7908 (t60) cc_final: 0.7221 (t60) REVERT: U 349 LEU cc_start: 0.8517 (OUTLIER) cc_final: 0.8217 (mp) REVERT: U 359 LYS cc_start: 0.8078 (ttmm) cc_final: 0.7672 (ttmm) REVERT: W 12 ASN cc_start: 0.7665 (OUTLIER) cc_final: 0.7465 (t0) REVERT: W 28 ARG cc_start: 0.8036 (mmm-85) cc_final: 0.7600 (mmm-85) REVERT: W 30 VAL cc_start: 0.8601 (p) cc_final: 0.8298 (m) REVERT: W 68 LYS cc_start: 0.8511 (mtmm) cc_final: 0.8163 (mtpp) REVERT: W 83 GLU cc_start: 0.7610 (mt-10) cc_final: 0.7362 (mt-10) REVERT: W 110 LEU cc_start: 0.8083 (mp) cc_final: 0.7850 (tp) REVERT: W 118 LYS cc_start: 0.8469 (tptm) cc_final: 0.7653 (tptm) REVERT: W 163 VAL cc_start: 0.8506 (t) cc_final: 0.8257 (m) REVERT: W 167 GLU cc_start: 0.7621 (OUTLIER) cc_final: 0.7336 (pp20) REVERT: W 176 MET cc_start: 0.6843 (mtt) cc_final: 0.6194 (mtt) REVERT: W 183 ARG cc_start: 0.7375 (tpp80) cc_final: 0.7084 (tpp80) REVERT: W 191 LYS cc_start: 0.8542 (mtpt) cc_final: 0.7858 (mtpt) REVERT: W 195 GLU cc_start: 0.7507 (mm-30) cc_final: 0.7257 (mm-30) REVERT: W 196 ARG cc_start: 0.7669 (ttm170) cc_final: 0.7319 (ttm170) REVERT: W 208 ILE cc_start: 0.8686 (pt) cc_final: 0.8226 (mt) REVERT: W 214 GLU cc_start: 0.7575 (pt0) cc_final: 0.6840 (pp20) REVERT: W 215 LYS cc_start: 0.8397 (mmtt) cc_final: 0.7200 (mmtt) REVERT: W 223 PHE cc_start: 0.8362 (t80) cc_final: 0.7910 (t80) REVERT: W 224 GLU cc_start: 0.7621 (mm-30) cc_final: 0.7007 (tp30) REVERT: W 238 LYS cc_start: 0.8438 (mmtt) cc_final: 0.8120 (mmtm) REVERT: W 241 GLU cc_start: 0.7239 (pp20) cc_final: 0.6956 (pp20) REVERT: W 242 LEU cc_start: 0.8683 (mp) cc_final: 0.8181 (mp) REVERT: W 252 ASN cc_start: 0.8802 (p0) cc_final: 0.8404 (p0) REVERT: W 253 GLU cc_start: 0.8090 (mp0) cc_final: 0.7403 (mp0) REVERT: W 260 THR cc_start: 0.8548 (m) cc_final: 0.8158 (t) REVERT: W 276 GLU cc_start: 0.7990 (tt0) cc_final: 0.7493 (tt0) REVERT: W 280 ASN cc_start: 0.8334 (m110) cc_final: 0.8042 (m110) REVERT: W 281 SER cc_start: 0.8198 (t) cc_final: 0.7133 (m) REVERT: W 284 LYS cc_start: 0.8144 (mttm) cc_final: 0.7792 (mttm) REVERT: W 312 ARG cc_start: 0.7755 (tpt170) cc_final: 0.7537 (tpt170) REVERT: W 316 GLU cc_start: 0.7858 (tp30) cc_final: 0.7657 (tp30) REVERT: W 317 ILE cc_start: 0.8502 (mt) cc_final: 0.8274 (mm) REVERT: W 320 LEU cc_start: 0.8367 (mp) cc_final: 0.8127 (tt) REVERT: W 325 MET cc_start: 0.7197 (ppp) cc_final: 0.6976 (ppp) REVERT: W 336 LYS cc_start: 0.8056 (tttp) cc_final: 0.7840 (tttp) REVERT: W 345 ILE cc_start: 0.8593 (mt) cc_final: 0.8338 (tt) REVERT: W 373 LYS cc_start: 0.7716 (mmmm) cc_final: 0.6998 (tppt) outliers start: 110 outliers final: 77 residues processed: 1436 average time/residue: 0.2097 time to fit residues: 456.0000 Evaluate side-chains 1490 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 100 poor density : 1390 time to evaluate : 1.153 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 529 VAL Chi-restraints excluded: chain B residue 538 MET Chi-restraints excluded: chain B residue 539 HIS Chi-restraints excluded: chain B residue 604 GLU Chi-restraints excluded: chain B residue 624 LEU Chi-restraints excluded: chain A residue 529 VAL Chi-restraints excluded: chain A residue 547 LEU Chi-restraints excluded: chain A residue 566 ARG Chi-restraints excluded: chain A residue 604 GLU Chi-restraints excluded: chain C residue 529 VAL Chi-restraints excluded: chain C residue 547 LEU Chi-restraints excluded: chain C residue 566 ARG Chi-restraints excluded: chain C residue 604 GLU Chi-restraints excluded: chain I residue 529 VAL Chi-restraints excluded: chain I residue 539 HIS Chi-restraints excluded: chain I residue 566 ARG Chi-restraints excluded: chain J residue 6 THR Chi-restraints excluded: chain J residue 9 VAL Chi-restraints excluded: chain J residue 34 ILE Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 226 GLU Chi-restraints excluded: chain J residue 299 MET Chi-restraints excluded: chain J residue 303 THR Chi-restraints excluded: chain J residue 324 THR Chi-restraints excluded: chain J residue 346 LEU Chi-restraints excluded: chain L residue 17 VAL Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 83 GLU Chi-restraints excluded: chain L residue 89 THR Chi-restraints excluded: chain L residue 142 LEU Chi-restraints excluded: chain L residue 149 THR Chi-restraints excluded: chain L residue 165 ILE Chi-restraints excluded: chain L residue 293 LEU Chi-restraints excluded: chain M residue 17 VAL Chi-restraints excluded: chain M residue 94 LEU Chi-restraints excluded: chain M residue 214 GLU Chi-restraints excluded: chain M residue 219 VAL Chi-restraints excluded: chain M residue 221 LEU Chi-restraints excluded: chain M residue 324 THR Chi-restraints excluded: chain M residue 358 THR Chi-restraints excluded: chain N residue 17 VAL Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain N residue 142 LEU Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 185 LEU Chi-restraints excluded: chain N residue 189 LEU Chi-restraints excluded: chain N residue 205 GLU Chi-restraints excluded: chain N residue 219 VAL Chi-restraints excluded: chain N residue 226 GLU Chi-restraints excluded: chain N residue 241 GLU Chi-restraints excluded: chain N residue 248 ILE Chi-restraints excluded: chain N residue 267 ILE Chi-restraints excluded: chain N residue 328 LYS Chi-restraints excluded: chain N residue 339 VAL Chi-restraints excluded: chain N residue 349 LEU Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 107 GLU Chi-restraints excluded: chain R residue 124 PHE Chi-restraints excluded: chain R residue 165 ILE Chi-restraints excluded: chain R residue 183 ARG Chi-restraints excluded: chain R residue 247 VAL Chi-restraints excluded: chain R residue 294 TYR Chi-restraints excluded: chain R residue 324 THR Chi-restraints excluded: chain R residue 325 MET Chi-restraints excluded: chain R residue 349 LEU Chi-restraints excluded: chain S residue 17 VAL Chi-restraints excluded: chain S residue 30 VAL Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 124 PHE Chi-restraints excluded: chain S residue 151 ILE Chi-restraints excluded: chain S residue 165 ILE Chi-restraints excluded: chain S residue 189 LEU Chi-restraints excluded: chain S residue 205 GLU Chi-restraints excluded: chain S residue 349 LEU Chi-restraints excluded: chain U residue 14 SER Chi-restraints excluded: chain U residue 17 VAL Chi-restraints excluded: chain U residue 142 LEU Chi-restraints excluded: chain U residue 159 VAL Chi-restraints excluded: chain U residue 165 ILE Chi-restraints excluded: chain U residue 202 THR Chi-restraints excluded: chain U residue 213 LYS Chi-restraints excluded: chain U residue 242 LEU Chi-restraints excluded: chain U residue 287 ILE Chi-restraints excluded: chain U residue 326 LYS Chi-restraints excluded: chain U residue 349 LEU Chi-restraints excluded: chain W residue 8 LEU Chi-restraints excluded: chain W residue 12 ASN Chi-restraints excluded: chain W residue 65 LEU Chi-restraints excluded: chain W residue 76 ILE Chi-restraints excluded: chain W residue 107 GLU Chi-restraints excluded: chain W residue 123 MET Chi-restraints excluded: chain W residue 136 ILE Chi-restraints excluded: chain W residue 153 LEU Chi-restraints excluded: chain W residue 165 ILE Chi-restraints excluded: chain W residue 167 GLU Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain W residue 209 VAL Chi-restraints excluded: chain W residue 269 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Traceback (most recent call last): File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/phenix/command_line/real_space_refine.py", line 9, in run_program(real_space_refine.Program) File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/iotbx/cli_parser.py", line 999, in run_program task.run() File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/phenix/programs/real_space_refine.py", line 206, in run self.rsr_result = rsr_wrappers.run_real_space_refine( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/phenix/refinement/rsr/wrappers.py", line 52, in __init__ self._refined = macro_cycle_real_space.run( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/phenix/refinement/macro_cycle_real_space.py", line 306, in __init__ self.caller(self.refine_xyz) File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/phenix/refinement/macro_cycle_real_space.py", line 321, in caller func() File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/phenix/refinement/macro_cycle_real_space.py", line 702, in refine_xyz self.minimization_no_ncs() File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/phenix/refinement/macro_cycle_real_space.py", line 755, in minimization_no_ncs ro = mmtbx.refinement.real_space.individual_sites.easy( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/mmtbx/refinement/real_space/individual_sites.py", line 44, in __init__ self.weight = mmtbx.refinement.real_space.weight.run( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/mmtbx/refinement/real_space/weight.py", line 84, in __init__ ro.refine( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/mmtbx/refinement/real_space/individual_sites.py", line 362, in refine real_space_result = refinery( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/mmtbx/refinement/real_space/individual_sites.py", line 233, in __init__ refiner.refine( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/mmtbx/refinement/real_space/individual_sites.py", line 100, in refine self.refined = maptbx.real_space_refinement_simple.lbfgs( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/cctbx/maptbx/real_space_refinement_simple.py", line 168, in __init__ O.minimizer = scitbx.lbfgs.run( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/scitbx/lbfgs/__init__.py", line 270, in run return run_c_plus_plus( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/scitbx/lbfgs/__init__.py", line 131, in run_c_plus_plus f, g = target_evaluator.compute_functional_and_gradients() File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/cctbx/maptbx/real_space_refinement_simple.py", line 243, in compute_functional_and_gradients gr_e = O.geometry_restraints_manager.energies_sites( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/cctbx/geometry_restraints/manager.py", line 1588, in energies_sites pair_proxies = self.pair_proxies( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/cctbx/geometry_restraints/manager.py", line 1491, in pair_proxies check_bonded_distance_cutoff(sites_frac=sites_frac) File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/cctbx/geometry_restraints/manager.py", line 1372, in check_bonded_distance_cutoff raise RuntimeError(msg) RuntimeError: Bond distance > max_reasonable_bond_distance: 50.7385 > 50: distance: 7 - 11: 3.293 distance: 11 - 12: 4.310 distance: 12 - 13: 3.783 distance: 13 - 14: 5.572 distance: 13 - 19: 8.782 distance: 15 - 16: 4.408 distance: 19 - 20: 7.971 distance: 19 - 160: 6.103 distance: 20 - 21: 7.937 distance: 20 - 23: 5.496 distance: 21 - 26: 9.427 distance: 22 - 157: 4.594 distance: 23 - 24: 9.084 distance: 23 - 25: 7.624 distance: 26 - 27: 5.532 distance: 26 - 112: 6.249 distance: 27 - 28: 9.320 distance: 28 - 29: 4.990 distance: 28 - 30: 5.325 distance: 29 - 109: 10.869 distance: 30 - 31: 5.337 distance: 31 - 32: 17.128 distance: 31 - 34: 19.381 distance: 32 - 33: 27.630 distance: 32 - 41: 13.920 distance: 33 - 142: 16.205 distance: 34 - 35: 36.909 distance: 35 - 36: 26.865 distance: 36 - 37: 9.712 distance: 37 - 38: 5.761 distance: 38 - 39: 9.493 distance: 38 - 40: 8.397 distance: 41 - 42: 5.996 distance: 41 - 47: 17.028 distance: 42 - 43: 17.305 distance: 42 - 45: 15.433 distance: 43 - 44: 17.316 distance: 43 - 48: 50.738 distance: 45 - 46: 14.009 distance: 46 - 47: 12.022 distance: 48 - 49: 47.290 distance: 49 - 50: 29.818 distance: 49 - 52: 25.314 distance: 50 - 51: 20.253 distance: 50 - 59: 14.777 distance: 52 - 53: 29.440 distance: 53 - 54: 10.229 distance: 54 - 55: 10.457 distance: 55 - 56: 6.739 distance: 56 - 57: 12.742 distance: 56 - 58: 11.134 distance: 59 - 60: 5.290 distance: 60 - 61: 15.459 distance: 60 - 63: 8.056 distance: 61 - 62: 17.796 distance: 61 - 69: 7.624 distance: 63 - 64: 4.256 distance: 64 - 65: 10.902 distance: 64 - 66: 9.846 distance: 65 - 67: 20.292 distance: 66 - 68: 18.552 distance: 67 - 68: 5.413 distance: 69 - 70: 12.209 distance: 70 - 71: 7.593 distance: 70 - 73: 13.528 distance: 71 - 72: 15.250 distance: 71 - 78: 12.677 distance: 73 - 74: 9.043 distance: 74 - 75: 7.410 distance: 75 - 76: 3.812 distance: 75 - 77: 5.037 distance: 78 - 79: 19.045 distance: 79 - 80: 11.829 distance: 80 - 82: 9.062 distance: 82 - 83: 4.688 distance: 83 - 84: 6.325 distance: 83 - 86: 7.369 distance: 84 - 85: 9.337 distance: 84 - 89: 3.072 distance: 86 - 87: 6.067 distance: 86 - 88: 6.488