Starting phenix.real_space_refine on Mon May 26 11:28:02 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8vfm_43188/05_2025/8vfm_43188.cif Found real_map, /net/cci-nas-00/data/ceres_data/8vfm_43188/05_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_43188/05_2025/8vfm_43188.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8vfm_43188/05_2025/8vfm_43188.map" model { file = "/net/cci-nas-00/data/ceres_data/8vfm_43188/05_2025/8vfm_43188.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8vfm_43188/05_2025/8vfm_43188.cif" } resolution = 3.6 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.003 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-filer2/raid1/xp/phenix/phenix-dev-5687/modules/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, 'ARG:plan': 1, 'ASP: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, 'ARG:plan': 1, 'ASP: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, 'ARG:plan': 1, 'ASP: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, 'ARG:plan': 1, 'ASP: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: 16.22, per 1000 atoms: 0.57 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: 7.64 Conformation dependent library (CDL) restraints added in 3.8 seconds 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: 3.73 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: 10.21 Time building geometry restraints manager: 8.74 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: 0.23 Found NCS groups: ncs_group { reference = chain 'J' selection = chain 'M' selection = chain 'L' selection = chain 'N' selection = chain 'S' selection = chain 'R' selection = chain 'U' selection = chain 'W' } ncs_group { reference = chain 'A' selection = chain 'C' selection = chain 'B' selection = chain 'I' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.730 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: 0.050 Extract box with map and model: 1.220 Check model and map are aligned: 0.220 Set scattering table: 0.290 Process input model: 61.740 Find NCS groups from input model: 0.580 Set up NCS constraints: 0.140 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.740 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 68.720 ------------------------------------------------------------------------------- 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 (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -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 TRP 0.033 0.003 TRP L 340 HIS 0.009 0.002 HIS C 539 PHE 0.038 0.003 PHE S 262 TYR 0.020 0.003 TYR L 169 ARG 0.013 0.002 ARG J 254 Details of bonding type rmsd hydrogen bonds : bond 0.28411 ( 1120) hydrogen bonds : angle 10.73382 ( 2940) covalent geometry : bond 0.00946 (28924) covalent geometry : angle 1.04971 (39240) *********************** 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 : 3.266 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: 0.8191 (mm) REVERT: B 606 LEU cc_start: 0.8218 (tp) cc_final: 0.7932 (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: 0.7809 (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: 0.6642 (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: 0.7215 (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: 0.8095 (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: 0.8419 (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: 0.7958 (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: 0.6732 (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: 0.8342 (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: 0.7228 (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: 0.7982 (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: 0.6899 (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: 0.8213 (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: 0.8130 (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: 0.7965 (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: 0.7187 (m-40) REVERT: L 167 GLU cc_start: 0.7407 (pt0) cc_final: 0.6759 (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: 0.7932 (tp) REVERT: L 196 ARG cc_start: 0.7102 (mtt-85) cc_final: 0.6609 (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: 0.8216 (p90) REVERT: L 222 ASP cc_start: 0.7880 (t0) cc_final: 0.7624 (t0) REVERT: L 223 PHE cc_start: 0.8391 (t80) cc_final: 0.7906 (t80) REVERT: L 224 GLU cc_start: 0.8312 (mm-30) cc_final: 0.7904 (mm-30) REVERT: L 250 ILE cc_start: 0.8658 (tt) cc_final: 0.8378 (tp) REVERT: L 253 GLU cc_start: 0.7274 (mp0) cc_final: 0.6981 (mp0) REVERT: L 255 PHE cc_start: 0.7973 (p90) cc_final: 0.7598 (p90) REVERT: L 259 GLU cc_start: 0.7367 (mm-30) cc_final: 0.6901 (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: 0.7454 (m110) REVERT: L 284 LYS cc_start: 0.8211 (mttm) cc_final: 0.7858 (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: 0.7786 (tt0) REVERT: L 316 GLU cc_start: 0.7788 (tp30) cc_final: 0.7559 (tp30) REVERT: L 328 LYS cc_start: 0.7373 (mmtt) cc_final: 0.7128 (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: 0.7750 (mtmm) REVERT: M 31 PHE cc_start: 0.8120 (p90) cc_final: 0.7889 (p90) REVERT: M 39 ARG cc_start: 0.7307 (ptm-80) cc_final: 0.6826 (ptm160) REVERT: M 41 GLN cc_start: 0.6888 (mm-40) cc_final: 0.6597 (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: 0.7590 (p0) REVERT: M 66 THR cc_start: 0.7947 (t) cc_final: 0.7716 (t) REVERT: M 68 LYS cc_start: 0.8259 (ptpp) cc_final: 0.7945 (ptpp) REVERT: M 72 GLU cc_start: 0.7319 (pt0) cc_final: 0.7040 (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: 0.6779 (m-30) REVERT: M 82 MET cc_start: 0.7645 (tpt) cc_final: 0.7374 (tpp) REVERT: M 85 ILE cc_start: 0.8781 (tt) cc_final: 0.8441 (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: 0.7250 (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: 0.7707 (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: 0.7131 (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: 0.8247 (mm) REVERT: M 187 ASP cc_start: 0.7910 (m-30) cc_final: 0.7637 (m-30) REVERT: M 196 ARG cc_start: 0.7343 (mtt-85) cc_final: 0.7022 (mtt90) REVERT: M 199 SER cc_start: 0.8244 (t) cc_final: 0.8037 (p) REVERT: M 211 ASP cc_start: 0.7776 (m-30) cc_final: 0.7463 (m-30) REVERT: M 213 LYS cc_start: 0.8776 (ttpt) cc_final: 0.8353 (ttpt) REVERT: M 214 GLU cc_start: 0.7706 (pt0) cc_final: 0.7389 (pt0) REVERT: M 218 TYR cc_start: 0.8090 (p90) cc_final: 0.7780 (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: 0.7802 (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: 0.8357 (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: 0.7699 (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: 0.8096 (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: 0.7436 (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: 0.6955 (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: 0.7794 (t0) REVERT: N 118 LYS cc_start: 0.8521 (tptm) cc_final: 0.7334 (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: 0.7222 (tt) REVERT: N 123 MET cc_start: 0.7907 (tpt) cc_final: 0.7189 (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: 0.7308 (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: 0.7524 (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: 0.8485 (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: 0.6954 (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: 0.8097 (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: 0.7636 (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: 0.7684 (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: 0.6068 (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: 0.7098 (pt0) REVERT: S 75 ILE cc_start: 0.8220 (mt) cc_final: 0.7993 (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: 0.7741 (p0) REVERT: S 113 LYS cc_start: 0.8162 (mttm) cc_final: 0.7666 (mttm) REVERT: S 116 ARG cc_start: 0.7212 (ttm110) cc_final: 0.6826 (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: 0.7212 (m-80) REVERT: S 177 ARG cc_start: 0.8072 (ttt-90) cc_final: 0.7837 (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: 0.6933 (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: 0.8277 (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: 0.6792 (mp0) REVERT: S 267 ILE cc_start: 0.8631 (pt) cc_final: 0.8128 (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: 0.7885 (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: 0.6520 (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: 0.7473 (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: 0.6075 (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: 0.7609 (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: 0.8344 (mm) REVERT: U 137 GLN cc_start: 0.8046 (mm110) cc_final: 0.7600 (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: 0.8134 (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: 0.7466 (mtt90) REVERT: U 294 TYR cc_start: 0.8359 (m-10) cc_final: 0.8125 (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: 0.7120 (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: 0.7483 (ptpp) REVERT: U 334 GLU cc_start: 0.8169 (pm20) cc_final: 0.7944 (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: 0.7834 (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: 0.6803 (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: 0.6971 (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: 0.6147 (mtm-85) REVERT: W 336 LYS cc_start: 0.8260 (tttp) cc_final: 0.7962 (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: 0.4464 time to fit residues: 1036.4840 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 : 3.393 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 303 optimal weight: 0.9990 chunk 272 optimal weight: 4.9990 chunk 151 optimal weight: 0.9990 chunk 93 optimal weight: 0.9990 chunk 184 optimal weight: 0.9990 chunk 145 optimal weight: 1.9990 chunk 282 optimal weight: 0.9980 chunk 109 optimal weight: 1.9990 chunk 171 optimal weight: 0.8980 chunk 210 optimal weight: 2.9990 chunk 326 optimal weight: 0.0270 overall best weight: 0.7842 ------------------------------------------------------------------------------- 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 578 ASN J 161 HIS ** L 161 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 246 GLN M 12 ASN M 173 HIS ** N 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 40 HIS ** N 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 161 HIS ** N 296 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 88 HIS R 101 HIS R 275 HIS S 40 HIS ** S 161 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 173 HIS U 41 GLN ** U 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 161 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 280 ASN W 41 GLN W 128 ASN W 252 ASN ** W 275 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3708 r_free = 0.3708 target = 0.122227 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3452 r_free = 0.3452 target = 0.104576 restraints weight = 56181.852| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3504 r_free = 0.3504 target = 0.108091 restraints weight = 26188.720| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3536 r_free = 0.3536 target = 0.110301 restraints weight = 14843.614| |-----------------------------------------------------------------------------| r_work (final): 0.3530 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7320 moved from start: 0.2805 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.076 28924 Z= 0.153 Angle : 0.724 9.754 39240 Z= 0.361 Chirality : 0.047 0.216 4380 Planarity : 0.005 0.046 5032 Dihedral : 7.566 106.305 4016 Min Nonbonded Distance : 1.866 Molprobity Statistics. All-atom Clashscore : 10.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.84 % Favored : 96.16 % Rotamer: Outliers : 2.35 % Allowed : 13.03 % Favored : 84.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.63 (0.12), residues: 3568 helix: -2.08 (0.11), residues: 1508 sheet: -1.52 (0.24), residues: 440 loop : -1.28 (0.15), residues: 1620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.002 TRP R 340 HIS 0.007 0.001 HIS N 87 PHE 0.021 0.002 PHE N 223 TYR 0.024 0.002 TYR W 166 ARG 0.007 0.001 ARG J 116 Details of bonding type rmsd hydrogen bonds : bond 0.04145 ( 1120) hydrogen bonds : angle 5.93295 ( 2940) covalent geometry : bond 0.00331 (28924) covalent geometry : angle 0.72400 (39240) *********************** 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 1530 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 1459 time to evaluate : 3.056 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: 0.7678 (ptp) cc_final: 0.7059 (ptp) REVERT: B 550 ILE cc_start: 0.8510 (mm) cc_final: 0.8305 (mm) REVERT: B 615 GLN cc_start: 0.6975 (mp10) cc_final: 0.6060 (mp10) REVERT: B 619 LEU cc_start: 0.8043 (mt) cc_final: 0.7691 (mt) REVERT: B 625 GLN cc_start: 0.7611 (tm-30) cc_final: 0.6898 (tm-30) REVERT: A 526 LEU cc_start: 0.8652 (mm) cc_final: 0.8406 (mm) REVERT: A 603 MET cc_start: 0.7562 (tpt) cc_final: 0.7299 (tpt) REVERT: A 607 LYS cc_start: 0.8203 (ttpp) cc_final: 0.7796 (ttpp) REVERT: A 674 VAL cc_start: 0.7058 (m) cc_final: 0.6745 (t) REVERT: C 615 GLN cc_start: 0.7071 (mp10) cc_final: 0.6474 (mp10) REVERT: C 647 LEU cc_start: 0.8331 (mm) cc_final: 0.8006 (mm) REVERT: I 615 GLN cc_start: 0.7499 (mp10) cc_final: 0.7032 (mp10) REVERT: I 647 LEU cc_start: 0.8257 (mm) cc_final: 0.7956 (mm) REVERT: I 657 ARG cc_start: 0.7577 (mmm-85) cc_final: 0.7212 (mmm-85) REVERT: J 31 PHE cc_start: 0.8030 (p90) cc_final: 0.7705 (p90) REVERT: J 61 LYS cc_start: 0.8676 (mtpp) cc_final: 0.8438 (mtpp) REVERT: J 78 ASN cc_start: 0.7597 (t0) cc_final: 0.7317 (t0) REVERT: J 82 MET cc_start: 0.8189 (tpt) cc_final: 0.7940 (mmm) REVERT: J 118 LYS cc_start: 0.7897 (tptm) cc_final: 0.7630 (tptm) REVERT: J 121 GLN cc_start: 0.8342 (tm-30) cc_final: 0.8088 (tm-30) REVERT: J 122 ILE cc_start: 0.8631 (tt) cc_final: 0.8231 (tp) REVERT: J 123 MET cc_start: 0.8160 (tpt) cc_final: 0.7831 (tpp) REVERT: J 134 VAL cc_start: 0.8603 (t) cc_final: 0.8384 (t) REVERT: J 136 ILE cc_start: 0.8677 (mp) cc_final: 0.8395 (mm) REVERT: J 137 GLN cc_start: 0.7966 (mm-40) cc_final: 0.7757 (mm-40) REVERT: J 143 TYR cc_start: 0.8123 (m-80) cc_final: 0.7629 (m-80) REVERT: J 165 ILE cc_start: 0.8464 (tt) cc_final: 0.7956 (pt) REVERT: J 183 ARG cc_start: 0.7596 (ttm110) cc_final: 0.7024 (tpp80) REVERT: J 187 ASP cc_start: 0.7105 (m-30) cc_final: 0.6667 (m-30) REVERT: J 191 LYS cc_start: 0.8455 (mtpt) cc_final: 0.8038 (ttpt) REVERT: J 192 ILE cc_start: 0.8902 (pt) cc_final: 0.8681 (pt) REVERT: J 199 SER cc_start: 0.8327 (t) cc_final: 0.8020 (p) REVERT: J 207 GLU cc_start: 0.6994 (tp30) cc_final: 0.6516 (tp30) REVERT: J 213 LYS cc_start: 0.8286 (ttpt) cc_final: 0.7947 (ttpt) REVERT: J 221 LEU cc_start: 0.8707 (tp) cc_final: 0.8247 (tt) REVERT: J 222 ASP cc_start: 0.8130 (t0) cc_final: 0.7602 (t0) REVERT: J 224 GLU cc_start: 0.8120 (mm-30) cc_final: 0.7872 (mm-30) REVERT: J 225 ASN cc_start: 0.7642 (m-40) cc_final: 0.6609 (m-40) REVERT: J 226 GLU cc_start: 0.6631 (tm-30) cc_final: 0.5947 (tm-30) REVERT: J 255 PHE cc_start: 0.7673 (p90) cc_final: 0.6987 (p90) REVERT: J 279 TYR cc_start: 0.8159 (t80) cc_final: 0.7256 (t80) REVERT: J 283 MET cc_start: 0.7732 (mmp) cc_final: 0.7340 (mmm) REVERT: J 286 ASP cc_start: 0.7355 (t0) cc_final: 0.7119 (t0) REVERT: J 290 ARG cc_start: 0.7844 (mtt90) cc_final: 0.7438 (mtt-85) REVERT: J 291 LYS cc_start: 0.8388 (tttm) cc_final: 0.8123 (mptt) REVERT: J 292 ASP cc_start: 0.7949 (m-30) cc_final: 0.7725 (m-30) REVERT: J 299 MET cc_start: 0.7085 (mmm) cc_final: 0.6803 (mpp) REVERT: J 303 THR cc_start: 0.7728 (m) cc_final: 0.7441 (p) REVERT: J 315 LYS cc_start: 0.8960 (tttp) cc_final: 0.8676 (ptmm) REVERT: J 316 GLU cc_start: 0.7761 (tp30) cc_final: 0.7262 (tp30) REVERT: J 323 SER cc_start: 0.7639 (p) cc_final: 0.7398 (m) REVERT: J 328 LYS cc_start: 0.7814 (mmtt) cc_final: 0.7438 (mmtt) REVERT: J 334 GLU cc_start: 0.7520 (pm20) cc_final: 0.6907 (pm20) REVERT: J 346 LEU cc_start: 0.8624 (tp) cc_final: 0.8358 (tp) REVERT: J 352 PHE cc_start: 0.8668 (t80) cc_final: 0.8448 (t80) REVERT: L 9 VAL cc_start: 0.8475 (m) cc_final: 0.8216 (p) REVERT: L 31 PHE cc_start: 0.8266 (p90) cc_final: 0.7980 (p90) REVERT: L 34 ILE cc_start: 0.8138 (mt) cc_final: 0.7513 (tp) REVERT: L 39 ARG cc_start: 0.7686 (OUTLIER) cc_final: 0.7120 (ptp90) REVERT: L 57 GLU cc_start: 0.7546 (pt0) cc_final: 0.7306 (pm20) REVERT: L 61 LYS cc_start: 0.8172 (mtpp) cc_final: 0.7796 (mtpp) REVERT: L 76 ILE cc_start: 0.8443 (mt) cc_final: 0.7911 (mm) REVERT: L 79 TRP cc_start: 0.8655 (m100) cc_final: 0.8259 (m100) REVERT: L 82 MET cc_start: 0.7912 (tpt) cc_final: 0.7485 (tpt) REVERT: L 83 GLU cc_start: 0.7946 (mt-10) cc_final: 0.7551 (mt-10) REVERT: L 84 LYS cc_start: 0.8318 (ttmm) cc_final: 0.8006 (ttmm) REVERT: L 88 HIS cc_start: 0.8366 (t-90) cc_final: 0.8108 (t70) REVERT: L 92 ASN cc_start: 0.7405 (m110) cc_final: 0.6782 (m110) REVERT: L 94 LEU cc_start: 0.8687 (OUTLIER) cc_final: 0.8334 (mt) REVERT: L 100 GLU cc_start: 0.7557 (mp0) cc_final: 0.6670 (mp0) REVERT: L 106 THR cc_start: 0.7601 (m) cc_final: 0.7378 (p) REVERT: L 119 MET cc_start: 0.7840 (ttm) cc_final: 0.7477 (ttp) REVERT: L 134 VAL cc_start: 0.8329 (t) cc_final: 0.8061 (m) REVERT: L 142 LEU cc_start: 0.8810 (OUTLIER) cc_final: 0.8585 (mm) REVERT: L 147 ARG cc_start: 0.7523 (OUTLIER) cc_final: 0.7195 (mtp180) REVERT: L 162 ASN cc_start: 0.7392 (m-40) cc_final: 0.7079 (m-40) REVERT: L 167 GLU cc_start: 0.7265 (pt0) cc_final: 0.6735 (pt0) REVERT: L 176 MET cc_start: 0.6575 (mtp) cc_final: 0.6125 (mtp) REVERT: L 191 LYS cc_start: 0.8319 (mtpt) cc_final: 0.8062 (mtpp) REVERT: L 192 ILE cc_start: 0.8447 (pt) cc_final: 0.8034 (tp) REVERT: L 210 ARG cc_start: 0.7932 (ttp-110) cc_final: 0.7724 (ttp80) REVERT: L 224 GLU cc_start: 0.8130 (mm-30) cc_final: 0.7924 (mm-30) REVERT: L 226 GLU cc_start: 0.7208 (tm-30) cc_final: 0.6995 (tm-30) REVERT: L 227 MET cc_start: 0.7915 (mmm) cc_final: 0.7526 (mmm) REVERT: L 236 LEU cc_start: 0.7326 (tp) cc_final: 0.6937 (tp) REVERT: L 238 LYS cc_start: 0.8468 (mttp) cc_final: 0.8130 (mttm) REVERT: L 259 GLU cc_start: 0.7273 (mm-30) cc_final: 0.6672 (mm-30) REVERT: L 263 GLN cc_start: 0.7914 (mp10) cc_final: 0.6945 (mp10) REVERT: L 276 GLU cc_start: 0.7559 (tt0) cc_final: 0.6955 (tt0) REVERT: L 280 ASN cc_start: 0.8200 (m-40) cc_final: 0.7442 (m110) REVERT: L 284 LYS cc_start: 0.8044 (mttm) cc_final: 0.7822 (mttm) REVERT: L 289 ILE cc_start: 0.8350 (mp) cc_final: 0.8103 (pt) REVERT: L 291 LYS cc_start: 0.8643 (tttm) cc_final: 0.8328 (tptm) REVERT: L 306 TYR cc_start: 0.8089 (m-10) cc_final: 0.7308 (m-80) REVERT: L 313 MET cc_start: 0.7605 (mtp) cc_final: 0.7400 (mtp) REVERT: L 314 GLN cc_start: 0.8271 (tt0) cc_final: 0.7902 (tt0) REVERT: L 316 GLU cc_start: 0.7669 (tp30) cc_final: 0.7290 (tp30) REVERT: L 328 LYS cc_start: 0.7656 (mmtt) cc_final: 0.7354 (mtpp) REVERT: L 334 GLU cc_start: 0.7654 (mp0) cc_final: 0.7383 (mp0) REVERT: L 337 TYR cc_start: 0.7937 (m-10) cc_final: 0.7618 (m-10) REVERT: L 371 HIS cc_start: 0.7871 (m-70) cc_final: 0.7593 (m-70) REVERT: L 373 LYS cc_start: 0.7590 (mmtm) cc_final: 0.7371 (mmtm) REVERT: M 18 LYS cc_start: 0.8055 (mtmm) cc_final: 0.7626 (mttp) REVERT: M 39 ARG cc_start: 0.7381 (ptm-80) cc_final: 0.6875 (ptm160) REVERT: M 41 GLN cc_start: 0.7072 (mm-40) cc_final: 0.6800 (mm-40) REVERT: M 54 VAL cc_start: 0.8455 (m) cc_final: 0.8117 (p) REVERT: M 61 LYS cc_start: 0.8625 (mtpp) cc_final: 0.8188 (mtmm) REVERT: M 62 ARG cc_start: 0.8359 (ttp-110) cc_final: 0.7970 (ttp-110) REVERT: M 66 THR cc_start: 0.8035 (OUTLIER) cc_final: 0.7815 (t) REVERT: M 68 LYS cc_start: 0.8162 (ptpp) cc_final: 0.7808 (ptpp) REVERT: M 72 GLU cc_start: 0.7388 (pt0) cc_final: 0.7170 (pt0) REVERT: M 79 TRP cc_start: 0.8058 (m100) cc_final: 0.7374 (m100) REVERT: M 82 MET cc_start: 0.7671 (tpt) cc_final: 0.7378 (tpp) REVERT: M 85 ILE cc_start: 0.8862 (tt) cc_final: 0.8388 (tp) REVERT: M 91 TYR cc_start: 0.7720 (m-80) cc_final: 0.7335 (m-80) REVERT: M 99 GLU cc_start: 0.7396 (mp0) cc_final: 0.7027 (mp0) REVERT: M 100 GLU cc_start: 0.6858 (tm-30) cc_final: 0.6306 (tm-30) REVERT: M 105 LEU cc_start: 0.8547 (mt) cc_final: 0.8197 (mm) REVERT: M 115 ASN cc_start: 0.7884 (t0) cc_final: 0.7598 (t0) REVERT: M 117 GLU cc_start: 0.7880 (mt-10) cc_final: 0.7645 (mt-10) REVERT: M 122 ILE cc_start: 0.8290 (tt) cc_final: 0.7779 (tp) REVERT: M 128 ASN cc_start: 0.7480 (m-40) cc_final: 0.6434 (t0) REVERT: M 134 VAL cc_start: 0.8294 (t) cc_final: 0.7946 (p) REVERT: M 152 VAL cc_start: 0.8798 (OUTLIER) cc_final: 0.8494 (m) REVERT: M 157 ASP cc_start: 0.7410 (t70) cc_final: 0.6815 (t0) REVERT: M 187 ASP cc_start: 0.7822 (m-30) cc_final: 0.7594 (m-30) REVERT: M 199 SER cc_start: 0.8396 (t) cc_final: 0.8157 (p) REVERT: M 211 ASP cc_start: 0.7792 (m-30) cc_final: 0.7451 (m-30) REVERT: M 214 GLU cc_start: 0.7672 (pt0) cc_final: 0.7301 (pt0) REVERT: M 226 GLU cc_start: 0.7476 (tm-30) cc_final: 0.6611 (tm-30) REVERT: M 238 LYS cc_start: 0.8534 (mttm) cc_final: 0.8257 (mttm) REVERT: M 242 LEU cc_start: 0.8293 (mt) cc_final: 0.7995 (mt) REVERT: M 276 GLU cc_start: 0.7898 (tt0) cc_final: 0.7466 (tt0) REVERT: M 280 ASN cc_start: 0.7739 (m-40) cc_final: 0.7500 (m-40) REVERT: M 284 LYS cc_start: 0.8274 (mttm) cc_final: 0.7770 (ttmt) REVERT: M 288 ASP cc_start: 0.7028 (t0) cc_final: 0.6776 (t0) REVERT: M 290 ARG cc_start: 0.8069 (mtt90) cc_final: 0.7808 (mtt90) REVERT: M 292 ASP cc_start: 0.8468 (m-30) cc_final: 0.8266 (m-30) REVERT: M 305 MET cc_start: 0.7804 (mmm) cc_final: 0.7468 (mmm) REVERT: M 309 ILE cc_start: 0.8741 (tp) cc_final: 0.8431 (tt) REVERT: M 315 LYS cc_start: 0.8550 (tmmt) cc_final: 0.7993 (ttmt) REVERT: M 323 SER cc_start: 0.8390 (p) cc_final: 0.8158 (t) REVERT: M 328 LYS cc_start: 0.7749 (mmtt) cc_final: 0.7402 (mmtp) REVERT: M 335 ARG cc_start: 0.7729 (mtm-85) cc_final: 0.7387 (mtm-85) REVERT: M 346 LEU cc_start: 0.8718 (tp) cc_final: 0.8427 (tt) REVERT: M 369 ILE cc_start: 0.7971 (tp) cc_final: 0.7742 (tt) REVERT: N 9 VAL cc_start: 0.7936 (m) cc_final: 0.7598 (p) REVERT: N 12 ASN cc_start: 0.7816 (m-40) cc_final: 0.7565 (m-40) REVERT: N 31 PHE cc_start: 0.7776 (p90) cc_final: 0.7549 (p90) REVERT: N 34 ILE cc_start: 0.8383 (mt) cc_final: 0.7974 (tp) REVERT: N 57 GLU cc_start: 0.8030 (pt0) cc_final: 0.7010 (pt0) REVERT: N 66 THR cc_start: 0.7988 (t) cc_final: 0.7732 (p) REVERT: N 67 LEU cc_start: 0.8103 (mt) cc_final: 0.7713 (mm) REVERT: N 68 LYS cc_start: 0.8157 (ptpp) cc_final: 0.7953 (ptpp) REVERT: N 78 ASN cc_start: 0.8179 (t0) cc_final: 0.7860 (t0) REVERT: N 82 MET cc_start: 0.7958 (tpt) cc_final: 0.7624 (tpt) REVERT: N 85 ILE cc_start: 0.8992 (tt) cc_final: 0.8699 (tt) REVERT: N 86 TRP cc_start: 0.7909 (m-10) cc_final: 0.7352 (m-10) REVERT: N 95 ARG cc_start: 0.7576 (mtt90) cc_final: 0.7343 (ptp90) REVERT: N 100 GLU cc_start: 0.7335 (tm-30) cc_final: 0.6893 (tm-30) REVERT: N 107 GLU cc_start: 0.7120 (pt0) cc_final: 0.6908 (pt0) REVERT: N 116 ARG cc_start: 0.7807 (ttm170) cc_final: 0.7287 (mtm-85) REVERT: N 117 GLU cc_start: 0.7994 (mt-10) cc_final: 0.7616 (mt-10) REVERT: N 118 LYS cc_start: 0.8303 (tptm) cc_final: 0.7465 (tptm) REVERT: N 123 MET cc_start: 0.7713 (tpt) cc_final: 0.7070 (tpt) REVERT: N 136 ILE cc_start: 0.8628 (mp) cc_final: 0.8266 (mm) REVERT: N 147 ARG cc_start: 0.8036 (OUTLIER) cc_final: 0.7566 (ptp90) REVERT: N 148 THR cc_start: 0.8045 (p) cc_final: 0.7361 (m) REVERT: N 154 ASP cc_start: 0.8233 (t0) cc_final: 0.8031 (t0) REVERT: N 167 GLU cc_start: 0.7656 (pt0) cc_final: 0.7276 (pt0) REVERT: N 169 TYR cc_start: 0.7292 (m-80) cc_final: 0.6975 (m-80) REVERT: N 175 ILE cc_start: 0.8909 (mt) cc_final: 0.8392 (tt) REVERT: N 183 ARG cc_start: 0.7454 (mmm-85) cc_final: 0.7027 (mmm-85) REVERT: N 189 LEU cc_start: 0.8646 (OUTLIER) cc_final: 0.8372 (tp) REVERT: N 191 LYS cc_start: 0.8142 (mtpt) cc_final: 0.7418 (mtpt) REVERT: N 195 GLU cc_start: 0.7441 (mm-30) cc_final: 0.7141 (mm-30) REVERT: N 207 GLU cc_start: 0.7472 (tp30) cc_final: 0.6849 (tp30) REVERT: N 213 LYS cc_start: 0.8515 (ttpt) cc_final: 0.8237 (ttpt) REVERT: N 250 ILE cc_start: 0.7959 (tt) cc_final: 0.7503 (pt) REVERT: N 255 PHE cc_start: 0.7768 (p90) cc_final: 0.7537 (p90) REVERT: N 263 GLN cc_start: 0.7875 (mp10) cc_final: 0.7027 (mt0) REVERT: N 266 PHE cc_start: 0.8120 (m-10) cc_final: 0.7804 (m-10) REVERT: N 276 GLU cc_start: 0.7778 (tt0) cc_final: 0.7391 (tt0) REVERT: N 292 ASP cc_start: 0.8305 (m-30) cc_final: 0.7662 (m-30) REVERT: N 294 TYR cc_start: 0.7794 (m-10) cc_final: 0.7404 (m-10) REVERT: N 296 ASN cc_start: 0.8332 (m-40) cc_final: 0.8050 (m110) REVERT: N 315 LYS cc_start: 0.8420 (tmmt) cc_final: 0.8081 (tmmt) REVERT: N 334 GLU cc_start: 0.8160 (mp0) cc_final: 0.7902 (mp0) REVERT: N 338 SER cc_start: 0.8152 (p) cc_final: 0.7811 (m) REVERT: N 349 LEU cc_start: 0.8393 (mp) cc_final: 0.8019 (mt) REVERT: N 358 THR cc_start: 0.7897 (p) cc_final: 0.7192 (t) REVERT: N 361 GLU cc_start: 0.7941 (pt0) cc_final: 0.7546 (pt0) REVERT: N 369 ILE cc_start: 0.8518 (tp) cc_final: 0.8303 (pt) REVERT: R 16 LEU cc_start: 0.8188 (mm) cc_final: 0.7921 (tp) REVERT: R 17 VAL cc_start: 0.8420 (t) cc_final: 0.8211 (m) REVERT: R 39 ARG cc_start: 0.7250 (OUTLIER) cc_final: 0.6084 (tpm170) REVERT: R 50 LYS cc_start: 0.8452 (tptt) cc_final: 0.7855 (tptt) REVERT: R 62 ARG cc_start: 0.8182 (ptt180) cc_final: 0.7717 (ptp90) REVERT: R 69 TYR cc_start: 0.7639 (m-80) cc_final: 0.7261 (m-80) REVERT: R 72 GLU cc_start: 0.7421 (pt0) cc_final: 0.7175 (pt0) REVERT: R 78 ASN cc_start: 0.7919 (t0) cc_final: 0.7541 (t0) REVERT: R 84 LYS cc_start: 0.8403 (ttmm) cc_final: 0.8105 (ttmm) REVERT: R 85 ILE cc_start: 0.8758 (tt) cc_final: 0.8416 (pt) REVERT: R 87 HIS cc_start: 0.8167 (t-90) cc_final: 0.7783 (t-90) REVERT: R 95 ARG cc_start: 0.7765 (mtm-85) cc_final: 0.7495 (mtm180) REVERT: R 105 LEU cc_start: 0.8277 (mt) cc_final: 0.7894 (mm) REVERT: R 111 ASN cc_start: 0.8025 (m110) cc_final: 0.7815 (m110) REVERT: R 115 ASN cc_start: 0.7950 (t0) cc_final: 0.7702 (t0) REVERT: R 117 GLU cc_start: 0.7760 (mt-10) cc_final: 0.7541 (mt-10) REVERT: R 121 GLN cc_start: 0.8123 (tm-30) cc_final: 0.7631 (tm-30) REVERT: R 123 MET cc_start: 0.8018 (tpt) cc_final: 0.7696 (tpt) REVERT: R 133 TYR cc_start: 0.7602 (t80) cc_final: 0.7375 (t80) REVERT: R 136 ILE cc_start: 0.8634 (mp) cc_final: 0.8403 (mm) REVERT: R 155 SER cc_start: 0.6370 (t) cc_final: 0.6100 (p) REVERT: R 157 ASP cc_start: 0.7777 (t70) cc_final: 0.7483 (t0) REVERT: R 176 MET cc_start: 0.6582 (mtp) cc_final: 0.6246 (mtp) REVERT: R 189 LEU cc_start: 0.8455 (tt) cc_final: 0.8129 (tp) REVERT: R 191 LYS cc_start: 0.8487 (mtpt) cc_final: 0.8242 (mtpt) REVERT: R 192 ILE cc_start: 0.8709 (pt) cc_final: 0.8262 (mm) REVERT: R 206 ARG cc_start: 0.7610 (ttp-110) cc_final: 0.7286 (ttp-110) REVERT: R 212 ILE cc_start: 0.8454 (mt) cc_final: 0.8165 (mt) REVERT: R 218 TYR cc_start: 0.7767 (p90) cc_final: 0.7533 (p90) REVERT: R 223 PHE cc_start: 0.8160 (t80) cc_final: 0.7831 (t80) REVERT: R 225 ASN cc_start: 0.8206 (t0) cc_final: 0.7923 (t0) REVERT: R 240 TYR cc_start: 0.7835 (t80) cc_final: 0.7416 (t80) REVERT: R 241 GLU cc_start: 0.7721 (pm20) cc_final: 0.7380 (pm20) REVERT: R 265 SER cc_start: 0.8312 (p) cc_final: 0.8034 (p) REVERT: R 275 HIS cc_start: 0.8535 (p90) cc_final: 0.8302 (p-80) REVERT: R 276 GLU cc_start: 0.8282 (tt0) cc_final: 0.8013 (tt0) REVERT: R 278 THR cc_start: 0.8277 (m) cc_final: 0.8075 (p) REVERT: R 279 TYR cc_start: 0.7910 (t80) cc_final: 0.7568 (t80) REVERT: R 291 LYS cc_start: 0.8778 (tttm) cc_final: 0.8478 (tttm) REVERT: R 293 LEU cc_start: 0.8019 (mt) cc_final: 0.7671 (mt) REVERT: R 297 ASN cc_start: 0.6997 (m-40) cc_final: 0.6507 (m-40) REVERT: R 299 MET cc_start: 0.6872 (mmm) cc_final: 0.6475 (mmm) REVERT: R 315 LYS cc_start: 0.8671 (tmmt) cc_final: 0.8361 (ptmm) REVERT: R 320 LEU cc_start: 0.8422 (mp) cc_final: 0.8137 (tp) REVERT: R 326 LYS cc_start: 0.8167 (ptpp) cc_final: 0.7466 (ptpp) REVERT: R 328 LYS cc_start: 0.8445 (mmtt) cc_final: 0.7982 (mmtt) REVERT: R 330 ILE cc_start: 0.8357 (mm) cc_final: 0.7871 (tt) REVERT: R 353 GLN cc_start: 0.7337 (mp10) cc_final: 0.7082 (mp10) REVERT: R 359 LYS cc_start: 0.8366 (ttmm) cc_final: 0.7901 (ttmm) REVERT: R 361 GLU cc_start: 0.7715 (pt0) cc_final: 0.7407 (pt0) REVERT: S 17 VAL cc_start: 0.8489 (t) cc_final: 0.8257 (p) REVERT: S 18 LYS cc_start: 0.7969 (mtmm) cc_final: 0.7585 (mtmm) REVERT: S 31 PHE cc_start: 0.7725 (p90) cc_final: 0.6994 (p90) REVERT: S 44 MET cc_start: 0.6929 (mmt) cc_final: 0.6654 (mmt) REVERT: S 53 TYR cc_start: 0.6715 (m-80) cc_final: 0.6495 (m-80) REVERT: S 56 ASP cc_start: 0.8520 (m-30) cc_final: 0.8064 (m-30) REVERT: S 62 ARG cc_start: 0.7782 (ptt180) cc_final: 0.7333 (ttp80) REVERT: S 72 GLU cc_start: 0.7418 (pt0) cc_final: 0.7149 (pt0) REVERT: S 78 ASN cc_start: 0.7543 (t0) cc_final: 0.6905 (t0) REVERT: S 81 ASP cc_start: 0.7570 (m-30) cc_final: 0.7164 (m-30) REVERT: S 83 GLU cc_start: 0.7747 (mt-10) cc_final: 0.7476 (mt-10) REVERT: S 91 TYR cc_start: 0.8260 (m-80) cc_final: 0.7981 (m-80) REVERT: S 113 LYS cc_start: 0.8198 (mttm) cc_final: 0.7691 (mttm) REVERT: S 116 ARG cc_start: 0.7421 (ttm110) cc_final: 0.7221 (ttm110) REVERT: S 118 LYS cc_start: 0.8225 (tptm) cc_final: 0.7934 (tptm) REVERT: S 121 GLN cc_start: 0.7700 (tm-30) cc_final: 0.7358 (tm-30) REVERT: S 123 MET cc_start: 0.7721 (tpt) cc_final: 0.7500 (tpp) REVERT: S 169 TYR cc_start: 0.7953 (m-80) cc_final: 0.7430 (m-80) REVERT: S 184 ASP cc_start: 0.7612 (m-30) cc_final: 0.7374 (m-30) REVERT: S 191 LYS cc_start: 0.8387 (mtpt) cc_final: 0.7722 (mtpp) REVERT: S 195 GLU cc_start: 0.7249 (mm-30) cc_final: 0.6799 (mm-30) REVERT: S 207 GLU cc_start: 0.7162 (tp30) cc_final: 0.6757 (tp30) REVERT: S 212 ILE cc_start: 0.8384 (mt) cc_final: 0.8128 (pt) REVERT: S 214 GLU cc_start: 0.7808 (pt0) cc_final: 0.7368 (pt0) REVERT: S 253 GLU cc_start: 0.7231 (mp0) cc_final: 0.6778 (mp0) REVERT: S 259 GLU cc_start: 0.7683 (mm-30) cc_final: 0.7436 (mm-30) REVERT: S 263 GLN cc_start: 0.8027 (mm-40) cc_final: 0.7626 (mt0) REVERT: S 267 ILE cc_start: 0.8404 (pt) cc_final: 0.8050 (mm) REVERT: S 276 GLU cc_start: 0.7792 (tt0) cc_final: 0.7490 (tt0) REVERT: S 286 ASP cc_start: 0.7126 (OUTLIER) cc_final: 0.6903 (m-30) REVERT: S 287 ILE cc_start: 0.8029 (tt) cc_final: 0.7827 (mt) REVERT: S 290 ARG cc_start: 0.8343 (mtt-85) cc_final: 0.7904 (mtt-85) REVERT: S 291 LYS cc_start: 0.8623 (tttm) cc_final: 0.8117 (ttmm) REVERT: S 297 ASN cc_start: 0.7194 (m-40) cc_final: 0.6768 (m-40) REVERT: S 316 GLU cc_start: 0.7666 (tp30) cc_final: 0.7353 (tp30) REVERT: S 317 ILE cc_start: 0.8752 (mt) cc_final: 0.8500 (tp) REVERT: S 337 TYR cc_start: 0.7340 (m-10) cc_final: 0.6779 (m-80) REVERT: S 346 LEU cc_start: 0.8636 (tp) cc_final: 0.8154 (tt) REVERT: S 349 LEU cc_start: 0.8586 (mp) cc_final: 0.8276 (mt) REVERT: S 360 GLN cc_start: 0.7141 (pp30) cc_final: 0.6663 (pp30) REVERT: U 17 VAL cc_start: 0.8087 (t) cc_final: 0.7869 (p) REVERT: U 30 VAL cc_start: 0.8163 (t) cc_final: 0.7853 (p) REVERT: U 31 PHE cc_start: 0.7852 (p90) cc_final: 0.7069 (p90) REVERT: U 47 MET cc_start: 0.4497 (mpp) cc_final: 0.4134 (mpp) REVERT: U 51 ASP cc_start: 0.7728 (p0) cc_final: 0.7527 (p0) REVERT: U 67 LEU cc_start: 0.7970 (mt) cc_final: 0.7716 (mt) REVERT: U 81 ASP cc_start: 0.7617 (m-30) cc_final: 0.7064 (m-30) REVERT: U 82 MET cc_start: 0.7648 (tpt) cc_final: 0.7444 (tpt) REVERT: U 84 LYS cc_start: 0.8522 (OUTLIER) cc_final: 0.8272 (ttmm) REVERT: U 93 GLU cc_start: 0.6955 (pt0) cc_final: 0.5939 (pt0) REVERT: U 105 LEU cc_start: 0.8163 (mt) cc_final: 0.7936 (mt) REVERT: U 117 GLU cc_start: 0.7688 (mt-10) cc_final: 0.7203 (mt-10) REVERT: U 118 LYS cc_start: 0.8058 (tptm) cc_final: 0.7240 (tptm) REVERT: U 121 GLN cc_start: 0.8228 (tm-30) cc_final: 0.7921 (tt0) REVERT: U 122 ILE cc_start: 0.8238 (tt) cc_final: 0.7924 (tt) REVERT: U 136 ILE cc_start: 0.8480 (mp) cc_final: 0.8231 (mm) REVERT: U 137 GLN cc_start: 0.8109 (mm110) cc_final: 0.7499 (mm110) REVERT: U 140 LEU cc_start: 0.8260 (mt) cc_final: 0.7922 (mm) REVERT: U 143 TYR cc_start: 0.8074 (m-80) cc_final: 0.6935 (m-80) REVERT: U 154 ASP cc_start: 0.7407 (t0) cc_final: 0.7162 (t0) REVERT: U 178 LEU cc_start: 0.8021 (OUTLIER) cc_final: 0.7794 (mm) REVERT: U 184 ASP cc_start: 0.7814 (m-30) cc_final: 0.7576 (m-30) REVERT: U 191 LYS cc_start: 0.8474 (mtpt) cc_final: 0.8205 (tttp) REVERT: U 207 GLU cc_start: 0.7865 (mm-30) cc_final: 0.7609 (mm-30) REVERT: U 211 ASP cc_start: 0.7975 (m-30) cc_final: 0.7522 (m-30) REVERT: U 222 ASP cc_start: 0.7603 (t0) cc_final: 0.7381 (t0) REVERT: U 224 GLU cc_start: 0.8379 (tp30) cc_final: 0.7823 (tp30) REVERT: U 225 ASN cc_start: 0.7978 (m-40) cc_final: 0.7674 (t0) REVERT: U 238 LYS cc_start: 0.8338 (mmtt) cc_final: 0.7926 (mmmm) REVERT: U 250 ILE cc_start: 0.8190 (tt) cc_final: 0.7975 (pt) REVERT: U 275 HIS cc_start: 0.8054 (p90) cc_final: 0.7826 (p90) REVERT: U 284 LYS cc_start: 0.8014 (mttm) cc_final: 0.7452 (mtmt) REVERT: U 294 TYR cc_start: 0.8191 (m-10) cc_final: 0.7775 (m-80) REVERT: U 309 ILE cc_start: 0.8392 (tp) cc_final: 0.7981 (tt) REVERT: U 316 GLU cc_start: 0.7253 (tp30) cc_final: 0.7036 (tp30) REVERT: U 326 LYS cc_start: 0.7704 (ptpp) cc_final: 0.7486 (ptpp) REVERT: U 335 ARG cc_start: 0.7757 (mtm-85) cc_final: 0.7532 (mtm-85) REVERT: U 337 TYR cc_start: 0.7028 (m-10) cc_final: 0.6607 (m-10) REVERT: U 340 TRP cc_start: 0.8089 (t60) cc_final: 0.7669 (t60) REVERT: U 346 LEU cc_start: 0.8770 (tp) cc_final: 0.8420 (tp) REVERT: U 359 LYS cc_start: 0.8219 (ttmm) cc_final: 0.7736 (ttmm) REVERT: U 360 GLN cc_start: 0.8062 (tp40) cc_final: 0.7692 (tp40) REVERT: W 37 ARG cc_start: 0.8036 (mmt-90) cc_final: 0.7719 (mmt-90) REVERT: W 68 LYS cc_start: 0.8463 (mtmm) cc_final: 0.8143 (mtpp) REVERT: W 72 GLU cc_start: 0.7493 (pt0) cc_final: 0.7261 (pt0) REVERT: W 83 GLU cc_start: 0.7712 (mt-10) cc_final: 0.7372 (mt-10) REVERT: W 115 ASN cc_start: 0.7459 (t0) cc_final: 0.6918 (t0) REVERT: W 118 LYS cc_start: 0.8491 (tptm) cc_final: 0.7617 (tptm) REVERT: W 133 TYR cc_start: 0.6697 (t80) cc_final: 0.6420 (t80) REVERT: W 134 VAL cc_start: 0.8192 (t) cc_final: 0.7974 (t) REVERT: W 153 LEU cc_start: 0.7664 (mm) cc_final: 0.6979 (mm) REVERT: W 167 GLU cc_start: 0.7823 (pt0) cc_final: 0.7534 (pt0) REVERT: W 171 LEU cc_start: 0.8471 (mm) cc_final: 0.8193 (mm) REVERT: W 176 MET cc_start: 0.6614 (mtp) cc_final: 0.5886 (mtp) REVERT: W 183 ARG cc_start: 0.7620 (ttm110) cc_final: 0.7370 (ttm110) REVERT: W 191 LYS cc_start: 0.8409 (mtpt) cc_final: 0.7612 (mtpt) REVERT: W 195 GLU cc_start: 0.7613 (mm-30) cc_final: 0.7227 (mm-30) REVERT: W 205 GLU cc_start: 0.8017 (mp0) cc_final: 0.7652 (mp0) REVERT: W 214 GLU cc_start: 0.7507 (pt0) cc_final: 0.7135 (pp20) REVERT: W 221 LEU cc_start: 0.8649 (tp) cc_final: 0.8285 (tp) REVERT: W 223 PHE cc_start: 0.8747 (t80) cc_final: 0.8527 (t80) REVERT: W 256 ARG cc_start: 0.8283 (ttp-170) cc_final: 0.8050 (ptm-80) REVERT: W 259 GLU cc_start: 0.7911 (mm-30) cc_final: 0.7038 (tp30) REVERT: W 276 GLU cc_start: 0.7912 (tt0) cc_final: 0.7598 (tt0) REVERT: W 280 ASN cc_start: 0.8347 (m-40) cc_final: 0.8082 (m110) REVERT: W 281 SER cc_start: 0.8178 (t) cc_final: 0.7644 (m) REVERT: W 283 MET cc_start: 0.7811 (mmm) cc_final: 0.7580 (mmm) REVERT: W 290 ARG cc_start: 0.8264 (mtt90) cc_final: 0.7273 (ppt170) REVERT: W 292 ASP cc_start: 0.8125 (m-30) cc_final: 0.7842 (m-30) REVERT: W 293 LEU cc_start: 0.8014 (mt) cc_final: 0.7665 (mt) REVERT: W 316 GLU cc_start: 0.7814 (tp30) cc_final: 0.7340 (mt-10) REVERT: W 334 GLU cc_start: 0.7963 (pm20) cc_final: 0.7283 (pm20) REVERT: W 336 LYS cc_start: 0.8148 (tttp) cc_final: 0.7853 (tttp) REVERT: W 345 ILE cc_start: 0.8855 (mt) cc_final: 0.8620 (mt) REVERT: W 354 GLN cc_start: 0.7881 (pm20) cc_final: 0.7251 (pm20) REVERT: W 368 SER cc_start: 0.7979 (t) cc_final: 0.7562 (t) outliers start: 71 outliers final: 37 residues processed: 1482 average time/residue: 0.4412 time to fit residues: 982.3583 Evaluate side-chains 1441 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 1392 time to evaluate : 2.941 ------------------------------------------------------------------------------- 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 141 SER 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 142 LEU Chi-restraints excluded: chain L residue 147 ARG Chi-restraints excluded: chain L residue 149 THR 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 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 219 VAL Chi-restraints excluded: chain N residue 248 ILE Chi-restraints excluded: chain R residue 39 ARG 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 84 LYS Chi-restraints excluded: chain U residue 178 LEU Chi-restraints excluded: chain U residue 257 CYS Chi-restraints excluded: chain W residue 16 LEU 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 185 optimal weight: 6.9990 chunk 305 optimal weight: 0.8980 chunk 136 optimal weight: 2.9990 chunk 239 optimal weight: 3.9990 chunk 19 optimal weight: 0.8980 chunk 139 optimal weight: 0.8980 chunk 203 optimal weight: 0.5980 chunk 341 optimal weight: 0.8980 chunk 122 optimal weight: 0.2980 chunk 302 optimal weight: 2.9990 chunk 152 optimal weight: 0.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 40 HIS ** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 161 HIS S 280 ASN ** U 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 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: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3707 r_free = 0.3707 target = 0.122198 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3450 r_free = 0.3450 target = 0.104465 restraints weight = 55787.826| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3501 r_free = 0.3501 target = 0.107928 restraints weight = 25982.009| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3533 r_free = 0.3533 target = 0.110090 restraints weight = 14803.303| |-----------------------------------------------------------------------------| r_work (final): 0.3524 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7327 moved from start: 0.3562 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.082 28924 Z= 0.135 Angle : 0.687 12.269 39240 Z= 0.333 Chirality : 0.046 0.161 4380 Planarity : 0.004 0.042 5032 Dihedral : 6.987 102.102 4016 Min Nonbonded Distance : 1.862 Molprobity Statistics. All-atom Clashscore : 11.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.87 % Favored : 96.13 % Rotamer: Outliers : 3.71 % Allowed : 16.61 % Favored : 79.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.47 (0.14), residues: 3568 helix: -0.98 (0.12), residues: 1464 sheet: -1.11 (0.25), residues: 440 loop : -0.76 (0.16), residues: 1664 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.053 0.002 TRP R 340 HIS 0.011 0.001 HIS R 101 PHE 0.028 0.001 PHE L 255 TYR 0.030 0.002 TYR W 166 ARG 0.007 0.001 ARG S 210 Details of bonding type rmsd hydrogen bonds : bond 0.03505 ( 1120) hydrogen bonds : angle 5.38892 ( 2940) covalent geometry : bond 0.00297 (28924) covalent geometry : angle 0.68724 (39240) *********************** 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 1525 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 112 poor density : 1413 time to evaluate : 3.367 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: B 535 MET cc_start: 0.7692 (ptp) cc_final: 0.7043 (ptp) REVERT: B 566 ARG cc_start: 0.7823 (pmt-80) cc_final: 0.7431 (pmt-80) REVERT: B 607 LYS cc_start: 0.8159 (ttpp) cc_final: 0.7877 (ttpp) REVERT: B 615 GLN cc_start: 0.7115 (mp10) cc_final: 0.6165 (mp10) REVERT: B 619 LEU cc_start: 0.8031 (mt) cc_final: 0.7700 (mt) REVERT: B 625 GLN cc_start: 0.7546 (tm-30) cc_final: 0.6854 (tm-30) REVERT: A 526 LEU cc_start: 0.8636 (mm) cc_final: 0.8426 (mm) REVERT: A 575 ILE cc_start: 0.8651 (tp) cc_final: 0.8422 (tt) REVERT: A 603 MET cc_start: 0.7600 (tpt) cc_final: 0.7286 (tpt) REVERT: A 607 LYS cc_start: 0.8243 (ttpp) cc_final: 0.7825 (ttpp) REVERT: A 612 HIS cc_start: 0.8262 (m-70) cc_final: 0.7997 (m90) REVERT: A 674 VAL cc_start: 0.7197 (m) cc_final: 0.6939 (t) REVERT: C 576 LEU cc_start: 0.7893 (mt) cc_final: 0.7603 (tp) REVERT: C 615 GLN cc_start: 0.7162 (mp10) cc_final: 0.6590 (mp10) REVERT: C 647 LEU cc_start: 0.8294 (mm) cc_final: 0.7906 (mm) REVERT: I 547 LEU cc_start: 0.8361 (mp) cc_final: 0.8097 (mp) REVERT: I 615 GLN cc_start: 0.7495 (mp10) cc_final: 0.7067 (mp10) REVERT: I 646 VAL cc_start: 0.8572 (t) cc_final: 0.8291 (p) REVERT: I 647 LEU cc_start: 0.8303 (mm) cc_final: 0.7968 (mm) REVERT: J 61 LYS cc_start: 0.8705 (mtpp) cc_final: 0.8450 (mtpp) REVERT: J 78 ASN cc_start: 0.7545 (t0) cc_final: 0.7282 (t0) REVERT: J 94 LEU cc_start: 0.8556 (mm) cc_final: 0.8332 (mm) REVERT: J 111 ASN cc_start: 0.8315 (m110) cc_final: 0.8061 (m110) REVERT: J 117 GLU cc_start: 0.7784 (mt-10) cc_final: 0.7337 (mm-30) REVERT: J 118 LYS cc_start: 0.8005 (tptm) cc_final: 0.7683 (tptm) REVERT: J 121 GLN cc_start: 0.8254 (tm-30) cc_final: 0.7997 (tm-30) REVERT: J 122 ILE cc_start: 0.8608 (tt) cc_final: 0.8219 (tp) REVERT: J 123 MET cc_start: 0.8096 (tpt) cc_final: 0.7880 (tpp) REVERT: J 134 VAL cc_start: 0.8527 (t) cc_final: 0.7996 (p) REVERT: J 136 ILE cc_start: 0.8699 (mp) cc_final: 0.8261 (tp) REVERT: J 165 ILE cc_start: 0.8456 (tt) cc_final: 0.8027 (pt) REVERT: J 166 TYR cc_start: 0.7861 (t80) cc_final: 0.7325 (t80) REVERT: J 183 ARG cc_start: 0.7547 (ttm110) cc_final: 0.6960 (tpp80) REVERT: J 187 ASP cc_start: 0.7136 (m-30) cc_final: 0.6675 (m-30) REVERT: J 191 LYS cc_start: 0.8377 (OUTLIER) cc_final: 0.8018 (ttpt) REVERT: J 199 SER cc_start: 0.8328 (t) cc_final: 0.8024 (p) REVERT: J 207 GLU cc_start: 0.6976 (tp30) cc_final: 0.6746 (tp30) REVERT: J 213 LYS cc_start: 0.8334 (ttpt) cc_final: 0.8013 (ttpt) REVERT: J 254 ARG cc_start: 0.7966 (ttp-170) cc_final: 0.7690 (ptm160) REVERT: J 263 GLN cc_start: 0.8237 (mp10) cc_final: 0.7742 (mp10) REVERT: J 279 TYR cc_start: 0.8191 (t80) cc_final: 0.7286 (t80) REVERT: J 283 MET cc_start: 0.7503 (mmp) cc_final: 0.7232 (mmm) REVERT: J 290 ARG cc_start: 0.7850 (mtt90) cc_final: 0.7337 (mtt-85) REVERT: J 291 LYS cc_start: 0.8426 (tttm) cc_final: 0.8119 (mptt) REVERT: J 292 ASP cc_start: 0.7947 (m-30) cc_final: 0.7609 (m-30) REVERT: J 293 LEU cc_start: 0.8000 (mt) cc_final: 0.7619 (mm) REVERT: J 299 MET cc_start: 0.7079 (mmm) cc_final: 0.6759 (mpp) REVERT: J 313 MET cc_start: 0.7908 (mmm) cc_final: 0.7539 (mmm) REVERT: J 315 LYS cc_start: 0.8987 (tttp) cc_final: 0.8559 (ptmm) REVERT: J 316 GLU cc_start: 0.7931 (tp30) cc_final: 0.7345 (tp30) REVERT: J 323 SER cc_start: 0.7724 (p) cc_final: 0.7460 (m) REVERT: J 328 LYS cc_start: 0.7677 (mmtt) cc_final: 0.7326 (mmtt) REVERT: J 339 VAL cc_start: 0.8594 (t) cc_final: 0.8316 (m) REVERT: J 346 LEU cc_start: 0.8658 (tp) cc_final: 0.8410 (tp) REVERT: L 9 VAL cc_start: 0.8458 (m) cc_final: 0.8190 (p) REVERT: L 31 PHE cc_start: 0.8321 (p90) cc_final: 0.7964 (p90) REVERT: L 34 ILE cc_start: 0.8305 (mt) cc_final: 0.7630 (tp) REVERT: L 39 ARG cc_start: 0.7556 (OUTLIER) cc_final: 0.6847 (ptp90) REVERT: L 61 LYS cc_start: 0.8143 (mtpp) cc_final: 0.7676 (mtpp) REVERT: L 72 GLU cc_start: 0.7189 (pt0) cc_final: 0.6980 (pt0) REVERT: L 76 ILE cc_start: 0.8543 (mt) cc_final: 0.7916 (mm) REVERT: L 79 TRP cc_start: 0.8643 (m100) cc_final: 0.8169 (m100) REVERT: L 82 MET cc_start: 0.7918 (tpt) cc_final: 0.7490 (tpt) REVERT: L 83 GLU cc_start: 0.7924 (mt-10) cc_final: 0.7468 (mt-10) REVERT: L 84 LYS cc_start: 0.8336 (ttmm) cc_final: 0.7993 (ttmm) REVERT: L 88 HIS cc_start: 0.8449 (t-90) cc_final: 0.8181 (t70) REVERT: L 90 PHE cc_start: 0.8483 (m-10) cc_final: 0.8252 (m-80) REVERT: L 91 TYR cc_start: 0.7929 (m-80) cc_final: 0.7681 (m-80) REVERT: L 92 ASN cc_start: 0.7535 (m110) cc_final: 0.6946 (m110) REVERT: L 94 LEU cc_start: 0.8675 (OUTLIER) cc_final: 0.8319 (mt) REVERT: L 100 GLU cc_start: 0.7666 (mp0) cc_final: 0.7310 (mp0) REVERT: L 119 MET cc_start: 0.7745 (ttm) cc_final: 0.7389 (ttp) REVERT: L 134 VAL cc_start: 0.8386 (t) cc_final: 0.8127 (m) REVERT: L 140 LEU cc_start: 0.8366 (mt) cc_final: 0.8145 (mt) REVERT: L 147 ARG cc_start: 0.7478 (OUTLIER) cc_final: 0.7224 (mtp180) REVERT: L 162 ASN cc_start: 0.7409 (m-40) cc_final: 0.7069 (m-40) REVERT: L 166 TYR cc_start: 0.7637 (t80) cc_final: 0.7216 (t80) REVERT: L 167 GLU cc_start: 0.6981 (pt0) cc_final: 0.6119 (pt0) REVERT: L 176 MET cc_start: 0.6583 (mtp) cc_final: 0.6143 (mtp) REVERT: L 183 ARG cc_start: 0.7707 (ttm-80) cc_final: 0.7505 (ttm170) REVERT: L 191 LYS cc_start: 0.8404 (mtpt) cc_final: 0.8094 (mtpp) REVERT: L 192 ILE cc_start: 0.8652 (pt) cc_final: 0.8237 (tp) REVERT: L 211 ASP cc_start: 0.7894 (m-30) cc_final: 0.7396 (m-30) REVERT: L 224 GLU cc_start: 0.8027 (mm-30) cc_final: 0.7817 (mm-30) REVERT: L 226 GLU cc_start: 0.7532 (tm-30) cc_final: 0.7193 (tm-30) REVERT: L 236 LEU cc_start: 0.7426 (tp) cc_final: 0.6999 (tp) REVERT: L 238 LYS cc_start: 0.8368 (mttp) cc_final: 0.8018 (ttmm) REVERT: L 259 GLU cc_start: 0.7275 (mm-30) cc_final: 0.6949 (mm-30) REVERT: L 263 GLN cc_start: 0.7954 (mp10) cc_final: 0.7456 (mp10) REVERT: L 276 GLU cc_start: 0.7531 (tt0) cc_final: 0.6989 (tt0) REVERT: L 280 ASN cc_start: 0.8184 (m-40) cc_final: 0.7506 (m110) REVERT: L 284 LYS cc_start: 0.8067 (mttm) cc_final: 0.7818 (mttm) REVERT: L 289 ILE cc_start: 0.8435 (mp) cc_final: 0.8176 (pt) REVERT: L 291 LYS cc_start: 0.8624 (tttm) cc_final: 0.8288 (tptm) REVERT: L 306 TYR cc_start: 0.7968 (m-10) cc_final: 0.7244 (m-80) REVERT: L 314 GLN cc_start: 0.8273 (tt0) cc_final: 0.7865 (tt0) REVERT: L 316 GLU cc_start: 0.7669 (tp30) cc_final: 0.7267 (tp30) REVERT: L 328 LYS cc_start: 0.7722 (mmtt) cc_final: 0.7338 (mtpp) REVERT: L 329 ILE cc_start: 0.7913 (mm) cc_final: 0.7713 (mm) REVERT: L 337 TYR cc_start: 0.7941 (m-10) cc_final: 0.7461 (m-10) REVERT: L 373 LYS cc_start: 0.7650 (mmtm) cc_final: 0.7400 (mmtm) REVERT: M 18 LYS cc_start: 0.8076 (mtmm) cc_final: 0.7768 (mttp) REVERT: M 37 ARG cc_start: 0.8320 (mmt90) cc_final: 0.7788 (mpt180) REVERT: M 39 ARG cc_start: 0.7302 (ptm-80) cc_final: 0.6841 (ttp80) REVERT: M 41 GLN cc_start: 0.7187 (mm-40) cc_final: 0.6811 (mm-40) REVERT: M 51 ASP cc_start: 0.7841 (p0) cc_final: 0.7344 (p0) REVERT: M 54 VAL cc_start: 0.8433 (m) cc_final: 0.8091 (p) REVERT: M 61 LYS cc_start: 0.8540 (mtpp) cc_final: 0.7934 (ptpp) REVERT: M 62 ARG cc_start: 0.8381 (ttp-110) cc_final: 0.7922 (ptp-170) REVERT: M 66 THR cc_start: 0.8012 (OUTLIER) cc_final: 0.7780 (t) REVERT: M 67 LEU cc_start: 0.8087 (mt) cc_final: 0.7829 (mm) REVERT: M 68 LYS cc_start: 0.8172 (ptpp) cc_final: 0.7864 (ptpp) REVERT: M 76 ILE cc_start: 0.8347 (mt) cc_final: 0.7563 (tp) REVERT: M 78 ASN cc_start: 0.8042 (p0) cc_final: 0.7685 (p0) REVERT: M 79 TRP cc_start: 0.8015 (m100) cc_final: 0.7245 (m100) REVERT: M 80 ASP cc_start: 0.8059 (m-30) cc_final: 0.7851 (p0) REVERT: M 81 ASP cc_start: 0.7615 (m-30) cc_final: 0.7014 (m-30) REVERT: M 85 ILE cc_start: 0.8900 (tt) cc_final: 0.8695 (tt) REVERT: M 91 TYR cc_start: 0.7629 (m-80) cc_final: 0.7392 (m-80) REVERT: M 99 GLU cc_start: 0.7377 (mp0) cc_final: 0.7027 (mp0) REVERT: M 100 GLU cc_start: 0.6824 (tm-30) cc_final: 0.6237 (tm-30) REVERT: M 107 GLU cc_start: 0.7570 (pt0) cc_final: 0.7344 (pt0) REVERT: M 115 ASN cc_start: 0.7736 (t0) cc_final: 0.7520 (t0) REVERT: M 117 GLU cc_start: 0.7846 (mt-10) cc_final: 0.7392 (mt-10) REVERT: M 125 GLU cc_start: 0.6577 (mp0) cc_final: 0.6169 (mp0) REVERT: M 128 ASN cc_start: 0.7513 (m-40) cc_final: 0.6481 (t0) REVERT: M 153 LEU cc_start: 0.8084 (OUTLIER) cc_final: 0.7781 (tp) REVERT: M 157 ASP cc_start: 0.7216 (t70) cc_final: 0.6697 (t0) REVERT: M 165 ILE cc_start: 0.8156 (pt) cc_final: 0.7847 (pt) REVERT: M 175 ILE cc_start: 0.8654 (mt) cc_final: 0.8444 (mt) REVERT: M 187 ASP cc_start: 0.7772 (m-30) cc_final: 0.7518 (m-30) REVERT: M 199 SER cc_start: 0.8527 (t) cc_final: 0.8228 (p) REVERT: M 211 ASP cc_start: 0.7724 (m-30) cc_final: 0.7438 (m-30) REVERT: M 214 GLU cc_start: 0.7715 (pt0) cc_final: 0.7335 (pt0) REVERT: M 222 ASP cc_start: 0.7880 (t0) cc_final: 0.7257 (t0) REVERT: M 224 GLU cc_start: 0.7906 (mm-30) cc_final: 0.7576 (mm-30) REVERT: M 225 ASN cc_start: 0.8165 (m-40) cc_final: 0.7505 (m-40) REVERT: M 226 GLU cc_start: 0.7720 (tm-30) cc_final: 0.6747 (tm-30) REVERT: M 252 ASN cc_start: 0.8453 (p0) cc_final: 0.8040 (p0) REVERT: M 255 PHE cc_start: 0.8162 (p90) cc_final: 0.7369 (p90) REVERT: M 276 GLU cc_start: 0.7929 (tt0) cc_final: 0.7537 (tt0) REVERT: M 283 MET cc_start: 0.7793 (mmm) cc_final: 0.7069 (mmm) REVERT: M 284 LYS cc_start: 0.8236 (mttm) cc_final: 0.7866 (ttmt) REVERT: M 288 ASP cc_start: 0.7255 (t0) cc_final: 0.6941 (t0) REVERT: M 328 LYS cc_start: 0.7768 (mmtt) cc_final: 0.7497 (mmtp) REVERT: M 346 LEU cc_start: 0.8530 (tp) cc_final: 0.8196 (tt) REVERT: N 9 VAL cc_start: 0.7884 (m) cc_final: 0.7622 (p) REVERT: N 12 ASN cc_start: 0.7728 (m-40) cc_final: 0.7528 (m-40) REVERT: N 18 LYS cc_start: 0.7682 (mtmm) cc_final: 0.7233 (mtmm) REVERT: N 34 ILE cc_start: 0.8325 (mt) cc_final: 0.7958 (tp) REVERT: N 57 GLU cc_start: 0.7922 (pt0) cc_final: 0.7683 (pt0) REVERT: N 61 LYS cc_start: 0.8604 (mtmt) cc_final: 0.8401 (mtmt) REVERT: N 66 THR cc_start: 0.7985 (OUTLIER) cc_final: 0.7715 (p) REVERT: N 67 LEU cc_start: 0.8086 (mt) cc_final: 0.7721 (mm) REVERT: N 68 LYS cc_start: 0.8164 (ptpp) cc_final: 0.7932 (ptpp) REVERT: N 78 ASN cc_start: 0.8172 (t0) cc_final: 0.7832 (t0) REVERT: N 82 MET cc_start: 0.7972 (tpt) cc_final: 0.7718 (tpt) REVERT: N 85 ILE cc_start: 0.8944 (tt) cc_final: 0.8635 (tt) REVERT: N 86 TRP cc_start: 0.7951 (m-10) cc_final: 0.7471 (m-10) REVERT: N 95 ARG cc_start: 0.7559 (mtt90) cc_final: 0.7272 (ptp90) REVERT: N 100 GLU cc_start: 0.7336 (tm-30) cc_final: 0.6824 (tm-30) REVERT: N 107 GLU cc_start: 0.7139 (pt0) cc_final: 0.6679 (pt0) REVERT: N 116 ARG cc_start: 0.7868 (ttm170) cc_final: 0.7255 (mtp85) REVERT: N 117 GLU cc_start: 0.8001 (mt-10) cc_final: 0.7531 (mt-10) REVERT: N 123 MET cc_start: 0.7721 (tpt) cc_final: 0.7175 (tpt) REVERT: N 136 ILE cc_start: 0.8643 (mp) cc_final: 0.8153 (mm) REVERT: N 143 TYR cc_start: 0.8217 (m-80) cc_final: 0.7976 (m-10) REVERT: N 147 ARG cc_start: 0.7979 (OUTLIER) cc_final: 0.7662 (ptp90) REVERT: N 154 ASP cc_start: 0.8238 (t0) cc_final: 0.8021 (t0) REVERT: N 167 GLU cc_start: 0.7501 (pt0) cc_final: 0.7180 (pt0) REVERT: N 169 TYR cc_start: 0.7281 (m-80) cc_final: 0.6944 (m-80) REVERT: N 175 ILE cc_start: 0.8871 (mt) cc_final: 0.8411 (tt) REVERT: N 183 ARG cc_start: 0.7552 (mmm-85) cc_final: 0.7198 (mmm-85) REVERT: N 189 LEU cc_start: 0.8624 (OUTLIER) cc_final: 0.8318 (tp) REVERT: N 191 LYS cc_start: 0.8214 (mtpt) cc_final: 0.7494 (mtpt) REVERT: N 195 GLU cc_start: 0.7445 (mm-30) cc_final: 0.7126 (mm-30) REVERT: N 196 ARG cc_start: 0.7991 (ttm170) cc_final: 0.7339 (ttm170) REVERT: N 200 PHE cc_start: 0.8418 (m-80) cc_final: 0.8212 (m-80) REVERT: N 207 GLU cc_start: 0.7340 (tp30) cc_final: 0.6815 (tp30) REVERT: N 213 LYS cc_start: 0.8537 (ttpt) cc_final: 0.8250 (ttpt) REVERT: N 218 TYR cc_start: 0.8192 (p90) cc_final: 0.7814 (p90) REVERT: N 253 GLU cc_start: 0.7484 (mp0) cc_final: 0.7083 (mp0) REVERT: N 255 PHE cc_start: 0.7769 (p90) cc_final: 0.7505 (p90) REVERT: N 263 GLN cc_start: 0.7907 (mp10) cc_final: 0.6928 (mt0) REVERT: N 266 PHE cc_start: 0.8131 (m-10) cc_final: 0.7801 (m-10) REVERT: N 275 HIS cc_start: 0.8299 (p90) cc_final: 0.8013 (p90) REVERT: N 276 GLU cc_start: 0.7783 (tt0) cc_final: 0.7370 (tt0) REVERT: N 292 ASP cc_start: 0.8218 (m-30) cc_final: 0.7569 (m-30) REVERT: N 294 TYR cc_start: 0.7700 (m-10) cc_final: 0.7365 (m-10) REVERT: N 296 ASN cc_start: 0.8351 (m-40) cc_final: 0.7972 (m110) REVERT: N 315 LYS cc_start: 0.8398 (tmmt) cc_final: 0.8142 (tmmt) REVERT: N 316 GLU cc_start: 0.7886 (tp30) cc_final: 0.6802 (tp30) REVERT: N 334 GLU cc_start: 0.8132 (mp0) cc_final: 0.7900 (mp0) REVERT: N 338 SER cc_start: 0.8205 (p) cc_final: 0.7932 (m) REVERT: N 345 ILE cc_start: 0.8833 (tt) cc_final: 0.8359 (tp) REVERT: N 349 LEU cc_start: 0.8392 (mp) cc_final: 0.7999 (mt) REVERT: N 358 THR cc_start: 0.7905 (p) cc_final: 0.7183 (t) REVERT: N 361 GLU cc_start: 0.7931 (pt0) cc_final: 0.7498 (pt0) REVERT: N 372 ARG cc_start: 0.7923 (mtm-85) cc_final: 0.7693 (mtm-85) REVERT: R 39 ARG cc_start: 0.7382 (OUTLIER) cc_final: 0.6968 (ptm-80) REVERT: R 50 LYS cc_start: 0.8395 (tptt) cc_final: 0.8041 (tptp) REVERT: R 62 ARG cc_start: 0.8191 (ptt180) cc_final: 0.7724 (ptp90) REVERT: R 69 TYR cc_start: 0.7714 (m-80) cc_final: 0.7279 (m-80) REVERT: R 72 GLU cc_start: 0.7455 (pt0) cc_final: 0.7169 (pt0) REVERT: R 78 ASN cc_start: 0.7899 (t0) cc_final: 0.7597 (t0) REVERT: R 79 TRP cc_start: 0.8105 (m100) cc_final: 0.7806 (m100) REVERT: R 84 LYS cc_start: 0.8409 (ttmm) cc_final: 0.8171 (ttmm) REVERT: R 87 HIS cc_start: 0.8070 (t-90) cc_final: 0.7760 (t-90) REVERT: R 93 GLU cc_start: 0.6188 (mp0) cc_final: 0.5905 (mp0) REVERT: R 95 ARG cc_start: 0.7773 (mtm-85) cc_final: 0.7328 (mtm-85) REVERT: R 105 LEU cc_start: 0.8244 (mt) cc_final: 0.7877 (mm) REVERT: R 115 ASN cc_start: 0.8040 (t0) cc_final: 0.7725 (t0) REVERT: R 117 GLU cc_start: 0.7822 (mt-10) cc_final: 0.7568 (mt-10) REVERT: R 121 GLN cc_start: 0.8162 (tm-30) cc_final: 0.7679 (tm-30) REVERT: R 127 PHE cc_start: 0.8149 (m-80) cc_final: 0.7909 (m-80) REVERT: R 133 TYR cc_start: 0.7635 (t80) cc_final: 0.7416 (t80) REVERT: R 136 ILE cc_start: 0.8609 (mp) cc_final: 0.8153 (mt) REVERT: R 155 SER cc_start: 0.6350 (t) cc_final: 0.6079 (p) REVERT: R 157 ASP cc_start: 0.7841 (t70) cc_final: 0.7596 (t0) REVERT: R 176 MET cc_start: 0.6604 (mtp) cc_final: 0.6353 (mtp) REVERT: R 191 LYS cc_start: 0.8476 (mtpt) cc_final: 0.8209 (mtpt) REVERT: R 198 TYR cc_start: 0.7775 (m-80) cc_final: 0.7513 (m-80) REVERT: R 210 ARG cc_start: 0.8446 (ttp-110) cc_final: 0.7960 (ttp-110) REVERT: R 218 TYR cc_start: 0.7827 (p90) cc_final: 0.7571 (p90) REVERT: R 223 PHE cc_start: 0.8092 (t80) cc_final: 0.7713 (t80) REVERT: R 238 LYS cc_start: 0.8136 (OUTLIER) cc_final: 0.7625 (mtmm) REVERT: R 240 TYR cc_start: 0.7787 (t80) cc_final: 0.7297 (t80) REVERT: R 241 GLU cc_start: 0.7760 (pm20) cc_final: 0.7351 (pm20) REVERT: R 254 ARG cc_start: 0.8164 (ttp80) cc_final: 0.7667 (ttp-170) REVERT: R 255 PHE cc_start: 0.6824 (p90) cc_final: 0.5989 (p90) REVERT: R 265 SER cc_start: 0.8363 (p) cc_final: 0.8079 (p) REVERT: R 275 HIS cc_start: 0.8555 (p90) cc_final: 0.8088 (p-80) REVERT: R 276 GLU cc_start: 0.8276 (tt0) cc_final: 0.8026 (tt0) REVERT: R 279 TYR cc_start: 0.7856 (t80) cc_final: 0.7649 (t80) REVERT: R 281 SER cc_start: 0.8553 (t) cc_final: 0.8265 (p) REVERT: R 291 LYS cc_start: 0.8761 (tttm) cc_final: 0.8512 (tttm) REVERT: R 293 LEU cc_start: 0.8052 (mt) cc_final: 0.7739 (mt) REVERT: R 297 ASN cc_start: 0.7003 (m-40) cc_final: 0.6430 (m-40) REVERT: R 299 MET cc_start: 0.6811 (mmm) cc_final: 0.6376 (mmm) REVERT: R 315 LYS cc_start: 0.8665 (tmmt) cc_final: 0.8335 (ptmm) REVERT: R 316 GLU cc_start: 0.8189 (tp30) cc_final: 0.7671 (tp30) REVERT: R 326 LYS cc_start: 0.7914 (ptpp) cc_final: 0.7447 (ptpp) REVERT: R 328 LYS cc_start: 0.8455 (mmtt) cc_final: 0.7946 (mmtt) REVERT: R 330 ILE cc_start: 0.8319 (mm) cc_final: 0.7856 (tt) REVERT: R 349 LEU cc_start: 0.8878 (OUTLIER) cc_final: 0.8654 (mp) REVERT: R 353 GLN cc_start: 0.7364 (mp10) cc_final: 0.7029 (mp10) REVERT: R 359 LYS cc_start: 0.8370 (ttmm) cc_final: 0.7939 (ttmm) REVERT: R 361 GLU cc_start: 0.7819 (pt0) cc_final: 0.7586 (pt0) REVERT: S 11 ASP cc_start: 0.6650 (t0) cc_final: 0.6409 (t0) REVERT: S 18 LYS cc_start: 0.7918 (mtmm) cc_final: 0.7558 (mtmm) REVERT: S 24 ASP cc_start: 0.7448 (t0) cc_final: 0.7003 (t0) REVERT: S 31 PHE cc_start: 0.7737 (p90) cc_final: 0.7157 (p90) REVERT: S 61 LYS cc_start: 0.8314 (mtpp) cc_final: 0.8027 (mtpp) REVERT: S 72 GLU cc_start: 0.7503 (pt0) cc_final: 0.7134 (pt0) REVERT: S 78 ASN cc_start: 0.7609 (t0) cc_final: 0.6826 (t0) REVERT: S 81 ASP cc_start: 0.7580 (m-30) cc_final: 0.7117 (m-30) REVERT: S 83 GLU cc_start: 0.7829 (mt-10) cc_final: 0.7469 (mt-10) REVERT: S 91 TYR cc_start: 0.8263 (m-80) cc_final: 0.7749 (m-80) REVERT: S 113 LYS cc_start: 0.8188 (mttm) cc_final: 0.7753 (mttm) REVERT: S 118 LYS cc_start: 0.8242 (tptm) cc_final: 0.7970 (tptm) REVERT: S 121 GLN cc_start: 0.7602 (tm-30) cc_final: 0.7233 (tm-30) REVERT: S 139 VAL cc_start: 0.8607 (m) cc_final: 0.8336 (p) REVERT: S 169 TYR cc_start: 0.7861 (m-80) cc_final: 0.7310 (m-80) REVERT: S 183 ARG cc_start: 0.7828 (ttm170) cc_final: 0.7512 (mmm-85) REVERT: S 184 ASP cc_start: 0.7544 (m-30) cc_final: 0.7280 (m-30) REVERT: S 191 LYS cc_start: 0.8358 (mtpt) cc_final: 0.7708 (mtpp) REVERT: S 195 GLU cc_start: 0.7234 (mm-30) cc_final: 0.6821 (mm-30) REVERT: S 196 ARG cc_start: 0.7676 (mtt-85) cc_final: 0.7393 (mtt180) REVERT: S 207 GLU cc_start: 0.7074 (tp30) cc_final: 0.6639 (tp30) REVERT: S 210 ARG cc_start: 0.8100 (ttp80) cc_final: 0.7825 (ttp80) REVERT: S 214 GLU cc_start: 0.7839 (pt0) cc_final: 0.7412 (pt0) REVERT: S 244 ASP cc_start: 0.8064 (p0) cc_final: 0.7411 (p0) REVERT: S 253 GLU cc_start: 0.7197 (mp0) cc_final: 0.6781 (mp0) REVERT: S 259 GLU cc_start: 0.7651 (mm-30) cc_final: 0.7405 (mm-30) REVERT: S 263 GLN cc_start: 0.8131 (mm-40) cc_final: 0.7704 (mt0) REVERT: S 276 GLU cc_start: 0.7732 (tt0) cc_final: 0.7512 (tt0) REVERT: S 279 TYR cc_start: 0.8195 (t80) cc_final: 0.7730 (t80) REVERT: S 283 MET cc_start: 0.8378 (mmp) cc_final: 0.8158 (mmp) REVERT: S 290 ARG cc_start: 0.8403 (mtt-85) cc_final: 0.7918 (mtt-85) REVERT: S 297 ASN cc_start: 0.7211 (m-40) cc_final: 0.6823 (m-40) REVERT: S 315 LYS cc_start: 0.8765 (tmmt) cc_final: 0.8438 (ttpt) REVERT: S 337 TYR cc_start: 0.7308 (m-10) cc_final: 0.6775 (m-80) REVERT: S 346 LEU cc_start: 0.8561 (tp) cc_final: 0.8076 (tp) REVERT: S 349 LEU cc_start: 0.8590 (mp) cc_final: 0.8242 (mt) REVERT: S 360 GLN cc_start: 0.7279 (pp30) cc_final: 0.6839 (pp30) REVERT: U 31 PHE cc_start: 0.7959 (p90) cc_final: 0.7475 (p90) REVERT: U 51 ASP cc_start: 0.7802 (p0) cc_final: 0.7570 (p0) REVERT: U 62 ARG cc_start: 0.7958 (ptt180) cc_final: 0.7610 (ptp90) REVERT: U 78 ASN cc_start: 0.6194 (t0) cc_final: 0.5599 (p0) REVERT: U 79 TRP cc_start: 0.8033 (m100) cc_final: 0.7647 (m100) REVERT: U 84 LYS cc_start: 0.8537 (OUTLIER) cc_final: 0.8232 (ttmm) REVERT: U 93 GLU cc_start: 0.6990 (pt0) cc_final: 0.6151 (pt0) REVERT: U 117 GLU cc_start: 0.7702 (mt-10) cc_final: 0.7201 (mt-10) REVERT: U 118 LYS cc_start: 0.8088 (tptm) cc_final: 0.7279 (tptm) REVERT: U 121 GLN cc_start: 0.8264 (tm-30) cc_final: 0.7980 (tt0) REVERT: U 122 ILE cc_start: 0.8250 (tt) cc_final: 0.8002 (tt) REVERT: U 134 VAL cc_start: 0.8145 (t) cc_final: 0.7794 (m) REVERT: U 136 ILE cc_start: 0.8446 (mp) cc_final: 0.8153 (mm) REVERT: U 137 GLN cc_start: 0.8092 (mm110) cc_final: 0.7488 (mm110) REVERT: U 140 LEU cc_start: 0.8207 (mt) cc_final: 0.7910 (mm) REVERT: U 143 TYR cc_start: 0.7956 (m-80) cc_final: 0.7124 (m-80) REVERT: U 154 ASP cc_start: 0.7575 (t0) cc_final: 0.7358 (t0) REVERT: U 184 ASP cc_start: 0.7875 (m-30) cc_final: 0.7549 (m-30) REVERT: U 191 LYS cc_start: 0.8520 (mtpt) cc_final: 0.8261 (tttp) REVERT: U 193 LEU cc_start: 0.8619 (OUTLIER) cc_final: 0.8383 (mt) REVERT: U 205 GLU cc_start: 0.7385 (mp0) cc_final: 0.7012 (mp0) REVERT: U 207 GLU cc_start: 0.7893 (mm-30) cc_final: 0.7533 (mm-30) REVERT: U 211 ASP cc_start: 0.7908 (m-30) cc_final: 0.7368 (m-30) REVERT: U 222 ASP cc_start: 0.7609 (t0) cc_final: 0.7327 (t0) REVERT: U 224 GLU cc_start: 0.8388 (tp30) cc_final: 0.7549 (tp30) REVERT: U 226 GLU cc_start: 0.7361 (tm-30) cc_final: 0.6916 (tm-30) REVERT: U 238 LYS cc_start: 0.8396 (mmtt) cc_final: 0.7867 (mmmt) REVERT: U 240 TYR cc_start: 0.8222 (t80) cc_final: 0.7800 (t80) REVERT: U 250 ILE cc_start: 0.8221 (tt) cc_final: 0.7302 (pt) REVERT: U 259 GLU cc_start: 0.7843 (mm-30) cc_final: 0.7342 (tp30) REVERT: U 261 LEU cc_start: 0.8214 (OUTLIER) cc_final: 0.8013 (mp) REVERT: U 265 SER cc_start: 0.8477 (p) cc_final: 0.8239 (p) REVERT: U 284 LYS cc_start: 0.8015 (mttm) cc_final: 0.7636 (mttm) REVERT: U 294 TYR cc_start: 0.8240 (m-10) cc_final: 0.7829 (m-80) REVERT: U 309 ILE cc_start: 0.8423 (tp) cc_final: 0.7982 (tt) REVERT: U 315 LYS cc_start: 0.8109 (tmmt) cc_final: 0.7615 (tmmt) REVERT: U 320 LEU cc_start: 0.8783 (mt) cc_final: 0.8510 (mt) REVERT: U 326 LYS cc_start: 0.7792 (ptpp) cc_final: 0.7551 (ptpp) REVERT: U 335 ARG cc_start: 0.7735 (mtm-85) cc_final: 0.7475 (mtm-85) REVERT: U 340 TRP cc_start: 0.8135 (t60) cc_final: 0.7373 (t60) REVERT: U 352 PHE cc_start: 0.7892 (t80) cc_final: 0.7632 (t80) REVERT: U 359 LYS cc_start: 0.8215 (ttmm) cc_final: 0.7762 (ttmm) REVERT: W 61 LYS cc_start: 0.8428 (mtpp) cc_final: 0.8102 (mtpp) REVERT: W 68 LYS cc_start: 0.8475 (mtmm) cc_final: 0.8216 (mtpp) REVERT: W 96 VAL cc_start: 0.8377 (m) cc_final: 0.8166 (p) REVERT: W 110 LEU cc_start: 0.8175 (mp) cc_final: 0.7909 (tp) REVERT: W 116 ARG cc_start: 0.7824 (ttm110) cc_final: 0.7550 (mtp180) REVERT: W 118 LYS cc_start: 0.8451 (tptm) cc_final: 0.7624 (tptm) REVERT: W 153 LEU cc_start: 0.7725 (mm) cc_final: 0.7406 (mm) REVERT: W 163 VAL cc_start: 0.8564 (t) cc_final: 0.8210 (m) REVERT: W 171 LEU cc_start: 0.8606 (mm) cc_final: 0.8340 (mm) REVERT: W 176 MET cc_start: 0.6632 (mtp) cc_final: 0.5882 (mtp) REVERT: W 183 ARG cc_start: 0.7512 (ttm110) cc_final: 0.7239 (tpp-160) REVERT: W 191 LYS cc_start: 0.8439 (mtpt) cc_final: 0.7663 (mtpt) REVERT: W 195 GLU cc_start: 0.7558 (mm-30) cc_final: 0.7191 (mm-30) REVERT: W 207 GLU cc_start: 0.7452 (tp30) cc_final: 0.7238 (tp30) REVERT: W 215 LYS cc_start: 0.8518 (mmtt) cc_final: 0.7993 (mmtt) REVERT: W 223 PHE cc_start: 0.8707 (t80) cc_final: 0.8423 (t80) REVERT: W 241 GLU cc_start: 0.7348 (pp20) cc_final: 0.7145 (pp20) REVERT: W 259 GLU cc_start: 0.7959 (mm-30) cc_final: 0.7008 (tp30) REVERT: W 260 THR cc_start: 0.8499 (m) cc_final: 0.8106 (p) REVERT: W 276 GLU cc_start: 0.7959 (tt0) cc_final: 0.7636 (tt0) REVERT: W 280 ASN cc_start: 0.8358 (m-40) cc_final: 0.8120 (m110) REVERT: W 281 SER cc_start: 0.8177 (t) cc_final: 0.7662 (m) REVERT: W 283 MET cc_start: 0.7825 (mmm) cc_final: 0.7481 (mmm) REVERT: W 290 ARG cc_start: 0.8296 (mtt90) cc_final: 0.8041 (mtt90) REVERT: W 291 LYS cc_start: 0.8828 (tttm) cc_final: 0.8605 (mmtt) REVERT: W 292 ASP cc_start: 0.8126 (m-30) cc_final: 0.7867 (m-30) REVERT: W 293 LEU cc_start: 0.7977 (mt) cc_final: 0.7685 (mt) REVERT: W 305 MET cc_start: 0.7930 (mmm) cc_final: 0.7691 (mmm) REVERT: W 315 LYS cc_start: 0.8226 (tmmt) cc_final: 0.8012 (tmmt) REVERT: W 334 GLU cc_start: 0.7963 (pm20) cc_final: 0.7684 (mp0) REVERT: W 335 ARG cc_start: 0.6973 (mtm-85) cc_final: 0.6467 (mtm-85) REVERT: W 354 GLN cc_start: 0.8007 (pm20) cc_final: 0.7770 (pm20) outliers start: 112 outliers final: 59 residues processed: 1450 average time/residue: 0.4422 time to fit residues: 964.6292 Evaluate side-chains 1455 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 74 poor density : 1381 time to evaluate : 3.671 ------------------------------------------------------------------------------- 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 572 ARG Chi-restraints excluded: chain A residue 576 LEU 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 43 VAL Chi-restraints excluded: chain J residue 107 GLU Chi-restraints excluded: chain J residue 191 LYS Chi-restraints excluded: chain J residue 239 SER Chi-restraints excluded: chain J residue 355 MET 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 147 ARG Chi-restraints excluded: chain L residue 165 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 59 GLN Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain M residue 142 LEU 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 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 142 LEU Chi-restraints excluded: chain N residue 147 ARG 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 267 ILE Chi-restraints excluded: chain R residue 39 ARG 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 193 LEU Chi-restraints excluded: chain R residue 238 LYS 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 165 ILE Chi-restraints excluded: chain S residue 189 LEU Chi-restraints excluded: chain S residue 236 LEU Chi-restraints excluded: chain S residue 269 MET Chi-restraints excluded: chain S residue 320 LEU Chi-restraints excluded: chain U residue 14 SER Chi-restraints excluded: chain U residue 33 SER Chi-restraints excluded: chain U residue 84 LYS Chi-restraints excluded: chain U residue 159 VAL Chi-restraints excluded: chain U residue 193 LEU Chi-restraints excluded: chain U residue 202 THR 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 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: 3.9990 chunk 280 optimal weight: 1.9990 chunk 127 optimal weight: 0.9980 chunk 6 optimal weight: 6.9990 chunk 58 optimal weight: 10.0000 chunk 338 optimal weight: 4.9990 chunk 186 optimal weight: 5.9990 chunk 146 optimal weight: 0.8980 chunk 112 optimal weight: 1.9990 chunk 21 optimal weight: 3.9990 chunk 172 optimal weight: 4.9990 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 522 GLN A 615 GLN ** L 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 173 HIS M 280 ASN ** R 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 173 HIS U 115 ASN ** U 275 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 360 GLN ** W 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 115 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3650 r_free = 0.3650 target = 0.118469 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3384 r_free = 0.3384 target = 0.100396 restraints weight = 56147.224| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3438 r_free = 0.3438 target = 0.103956 restraints weight = 25442.503| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 49)----------------| | r_work = 0.3471 r_free = 0.3471 target = 0.106178 restraints weight = 14294.355| |-----------------------------------------------------------------------------| r_work (final): 0.3462 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7397 moved from start: 0.4203 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.135 28924 Z= 0.255 Angle : 0.767 13.889 39240 Z= 0.378 Chirality : 0.050 0.239 4380 Planarity : 0.005 0.046 5032 Dihedral : 7.134 115.300 4016 Min Nonbonded Distance : 1.784 Molprobity Statistics. All-atom Clashscore : 13.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.20 % Favored : 95.80 % Rotamer: Outliers : 4.97 % Allowed : 18.50 % Favored : 76.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.10 (0.14), residues: 3568 helix: -0.73 (0.13), residues: 1468 sheet: -1.08 (0.24), residues: 456 loop : -0.42 (0.16), residues: 1644 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.073 0.002 TRP R 340 HIS 0.011 0.001 HIS R 101 PHE 0.018 0.002 PHE L 352 TYR 0.024 0.002 TYR N 279 ARG 0.009 0.001 ARG L 210 Details of bonding type rmsd hydrogen bonds : bond 0.03765 ( 1120) hydrogen bonds : angle 5.54702 ( 2940) covalent geometry : bond 0.00526 (28924) covalent geometry : angle 0.76709 (39240) *********************** 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 1629 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 150 poor density : 1479 time to evaluate : 2.924 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: B 535 MET cc_start: 0.7787 (ptp) cc_final: 0.7156 (ptp) REVERT: B 566 ARG cc_start: 0.7921 (pmt-80) cc_final: 0.7557 (pmt-80) REVERT: B 606 LEU cc_start: 0.8197 (tp) cc_final: 0.7968 (tp) REVERT: B 612 HIS cc_start: 0.8432 (m-70) cc_final: 0.7984 (m90) REVERT: B 615 GLN cc_start: 0.7299 (mp10) cc_final: 0.6346 (mp10) REVERT: B 619 LEU cc_start: 0.8211 (mt) cc_final: 0.7894 (mt) REVERT: B 625 GLN cc_start: 0.7484 (tm-30) cc_final: 0.6780 (tm-30) REVERT: A 603 MET cc_start: 0.7642 (tpt) cc_final: 0.7326 (tpt) REVERT: A 607 LYS cc_start: 0.8347 (ttpp) cc_final: 0.8085 (ttpp) REVERT: A 612 HIS cc_start: 0.8440 (m-70) cc_final: 0.8093 (m90) REVERT: A 621 GLU cc_start: 0.8039 (tt0) cc_final: 0.7740 (tt0) REVERT: C 526 LEU cc_start: 0.8368 (mt) cc_final: 0.8112 (mt) REVERT: C 615 GLN cc_start: 0.7103 (mp10) cc_final: 0.6500 (mp10) REVERT: C 643 LEU cc_start: 0.7497 (mt) cc_final: 0.7182 (mt) REVERT: C 647 LEU cc_start: 0.8243 (mm) cc_final: 0.7863 (mm) REVERT: I 615 GLN cc_start: 0.7600 (mp10) cc_final: 0.7245 (mp10) REVERT: I 646 VAL cc_start: 0.8567 (t) cc_final: 0.8361 (p) REVERT: I 647 LEU cc_start: 0.8398 (mm) cc_final: 0.8063 (mm) REVERT: J 61 LYS cc_start: 0.8685 (mtpp) cc_final: 0.8401 (mtpp) REVERT: J 78 ASN cc_start: 0.7514 (t0) cc_final: 0.7259 (t0) REVERT: J 92 ASN cc_start: 0.8181 (m110) cc_final: 0.7770 (t0) REVERT: J 94 LEU cc_start: 0.8564 (mm) cc_final: 0.8353 (mm) REVERT: J 117 GLU cc_start: 0.7846 (mt-10) cc_final: 0.7302 (mm-30) REVERT: J 121 GLN cc_start: 0.8339 (tm-30) cc_final: 0.7942 (tm-30) REVERT: J 122 ILE cc_start: 0.8576 (tt) cc_final: 0.8064 (tp) REVERT: J 123 MET cc_start: 0.8169 (tpt) cc_final: 0.7931 (tpp) REVERT: J 136 ILE cc_start: 0.8754 (mp) cc_final: 0.8328 (tp) REVERT: J 165 ILE cc_start: 0.8406 (tt) cc_final: 0.8138 (mt) REVERT: J 166 TYR cc_start: 0.8019 (t80) cc_final: 0.7273 (t80) REVERT: J 183 ARG cc_start: 0.7681 (ttm110) cc_final: 0.6936 (tpp80) REVERT: J 187 ASP cc_start: 0.7308 (m-30) cc_final: 0.6820 (m-30) REVERT: J 191 LYS cc_start: 0.8360 (OUTLIER) cc_final: 0.8014 (ttpt) REVERT: J 199 SER cc_start: 0.8374 (t) cc_final: 0.8078 (p) REVERT: J 205 GLU cc_start: 0.7740 (mp0) cc_final: 0.7455 (mp0) REVERT: J 207 GLU cc_start: 0.6961 (tp30) cc_final: 0.6709 (tp30) REVERT: J 213 LYS cc_start: 0.8457 (ttpt) cc_final: 0.8162 (ttpt) REVERT: J 221 LEU cc_start: 0.8686 (tp) cc_final: 0.8339 (tt) REVERT: J 222 ASP cc_start: 0.8076 (t0) cc_final: 0.7187 (t0) REVERT: J 225 ASN cc_start: 0.7874 (m-40) cc_final: 0.7259 (m-40) REVERT: J 226 GLU cc_start: 0.7144 (OUTLIER) cc_final: 0.6204 (tm-30) REVERT: J 238 LYS cc_start: 0.8330 (mmmm) cc_final: 0.7821 (mtmm) REVERT: J 254 ARG cc_start: 0.8165 (ttp-170) cc_final: 0.7641 (ptm160) REVERT: J 279 TYR cc_start: 0.8226 (t80) cc_final: 0.7312 (t80) REVERT: J 283 MET cc_start: 0.7526 (mmp) cc_final: 0.7142 (mmm) REVERT: J 284 LYS cc_start: 0.8606 (mttm) cc_final: 0.8067 (mmtt) REVERT: J 290 ARG cc_start: 0.7947 (mtt90) cc_final: 0.7454 (mtt-85) REVERT: J 291 LYS cc_start: 0.8520 (tttm) cc_final: 0.8026 (mptt) REVERT: J 292 ASP cc_start: 0.8071 (m-30) cc_final: 0.7700 (m-30) REVERT: J 293 LEU cc_start: 0.8056 (mt) cc_final: 0.7767 (mm) REVERT: J 294 TYR cc_start: 0.8178 (m-10) cc_final: 0.7741 (m-80) REVERT: J 298 VAL cc_start: 0.8096 (t) cc_final: 0.7587 (p) REVERT: J 313 MET cc_start: 0.8072 (mmm) cc_final: 0.7680 (mmm) REVERT: J 315 LYS cc_start: 0.8887 (tttp) cc_final: 0.8674 (ptmm) REVERT: J 316 GLU cc_start: 0.8089 (tp30) cc_final: 0.7623 (tp30) REVERT: J 323 SER cc_start: 0.7893 (p) cc_final: 0.7582 (m) REVERT: J 326 LYS cc_start: 0.8404 (mmtm) cc_final: 0.8194 (mmtm) REVERT: J 328 LYS cc_start: 0.7725 (mmtt) cc_final: 0.7301 (mmtt) REVERT: J 335 ARG cc_start: 0.7759 (mtm-85) cc_final: 0.7554 (mtm180) REVERT: J 346 LEU cc_start: 0.8774 (tp) cc_final: 0.8529 (tp) REVERT: L 9 VAL cc_start: 0.8425 (OUTLIER) cc_final: 0.8150 (p) REVERT: L 31 PHE cc_start: 0.8365 (p90) cc_final: 0.7917 (p90) REVERT: L 33 SER cc_start: 0.8664 (t) cc_final: 0.8399 (t) REVERT: L 34 ILE cc_start: 0.8452 (mt) cc_final: 0.7971 (tp) REVERT: L 39 ARG cc_start: 0.7449 (OUTLIER) cc_final: 0.6924 (ptp90) REVERT: L 57 GLU cc_start: 0.7900 (OUTLIER) cc_final: 0.7327 (pm20) REVERT: L 61 LYS cc_start: 0.8337 (mtpp) cc_final: 0.7965 (mtpp) REVERT: L 76 ILE cc_start: 0.8514 (mt) cc_final: 0.7906 (mm) REVERT: L 79 TRP cc_start: 0.8717 (m100) cc_final: 0.7909 (m100) REVERT: L 82 MET cc_start: 0.8012 (tpt) cc_final: 0.7599 (tpt) REVERT: L 83 GLU cc_start: 0.8022 (mt-10) cc_final: 0.7504 (mt-10) REVERT: L 84 LYS cc_start: 0.8444 (ttmm) cc_final: 0.8085 (mtpp) REVERT: L 88 HIS cc_start: 0.8569 (t-90) cc_final: 0.7929 (t-90) REVERT: L 91 TYR cc_start: 0.7991 (m-80) cc_final: 0.7660 (m-80) REVERT: L 92 ASN cc_start: 0.7681 (m110) cc_final: 0.7115 (m110) REVERT: L 99 GLU cc_start: 0.7784 (pm20) cc_final: 0.7458 (pm20) REVERT: L 100 GLU cc_start: 0.7802 (mp0) cc_final: 0.7105 (mp0) REVERT: L 113 LYS cc_start: 0.8154 (mttm) cc_final: 0.7682 (mmmm) REVERT: L 119 MET cc_start: 0.7783 (ttm) cc_final: 0.7446 (ttp) REVERT: L 162 ASN cc_start: 0.7658 (m-40) cc_final: 0.7198 (m-40) REVERT: L 176 MET cc_start: 0.6691 (mtp) cc_final: 0.6263 (mtp) REVERT: L 177 ARG cc_start: 0.8053 (OUTLIER) cc_final: 0.7684 (ptt180) REVERT: L 191 LYS cc_start: 0.8447 (mtpt) cc_final: 0.8174 (mtpp) REVERT: L 192 ILE cc_start: 0.8773 (pt) cc_final: 0.8390 (tp) REVERT: L 207 GLU cc_start: 0.7868 (tp30) cc_final: 0.7525 (tp30) REVERT: L 211 ASP cc_start: 0.7964 (m-30) cc_final: 0.7441 (m-30) REVERT: L 224 GLU cc_start: 0.8127 (mm-30) cc_final: 0.7801 (mm-30) REVERT: L 227 MET cc_start: 0.8097 (mmm) cc_final: 0.7712 (mmm) REVERT: L 236 LEU cc_start: 0.7296 (tp) cc_final: 0.6862 (tp) REVERT: L 238 LYS cc_start: 0.8469 (mttp) cc_final: 0.8116 (mttm) REVERT: L 254 ARG cc_start: 0.7915 (ttp-110) cc_final: 0.7618 (ttp-110) REVERT: L 263 GLN cc_start: 0.7994 (mp10) cc_final: 0.7685 (mp10) REVERT: L 276 GLU cc_start: 0.7560 (tt0) cc_final: 0.7046 (tt0) REVERT: L 279 TYR cc_start: 0.8201 (t80) cc_final: 0.7894 (t80) REVERT: L 280 ASN cc_start: 0.8313 (m-40) cc_final: 0.7551 (m110) REVERT: L 283 MET cc_start: 0.7541 (mmm) cc_final: 0.7070 (mmm) REVERT: L 289 ILE cc_start: 0.8560 (mp) cc_final: 0.8285 (pt) REVERT: L 291 LYS cc_start: 0.8727 (tttm) cc_final: 0.8226 (tttp) REVERT: L 306 TYR cc_start: 0.7993 (m-10) cc_final: 0.7191 (m-80) REVERT: L 311 ASP cc_start: 0.7839 (m-30) cc_final: 0.7627 (m-30) REVERT: L 312 ARG cc_start: 0.8149 (tpt170) cc_final: 0.7907 (ttt-90) REVERT: L 314 GLN cc_start: 0.8309 (tt0) cc_final: 0.7912 (tt0) REVERT: L 316 GLU cc_start: 0.7851 (tp30) cc_final: 0.7385 (tp30) REVERT: L 328 LYS cc_start: 0.7988 (mmtt) cc_final: 0.7531 (mtpp) REVERT: L 334 GLU cc_start: 0.7753 (mp0) cc_final: 0.7483 (mp0) REVERT: L 337 TYR cc_start: 0.8060 (m-10) cc_final: 0.7685 (m-10) REVERT: L 341 ILE cc_start: 0.8359 (mt) cc_final: 0.8135 (mt) REVERT: L 361 GLU cc_start: 0.7788 (pt0) cc_final: 0.7495 (pt0) REVERT: L 373 LYS cc_start: 0.7718 (mmtm) cc_final: 0.7492 (mmtt) REVERT: M 18 LYS cc_start: 0.8350 (mtmm) cc_final: 0.8017 (mttp) REVERT: M 34 ILE cc_start: 0.8572 (mt) cc_final: 0.8321 (mp) REVERT: M 37 ARG cc_start: 0.8308 (mmt90) cc_final: 0.7552 (mpt180) REVERT: M 39 ARG cc_start: 0.7515 (ptm-80) cc_final: 0.7159 (ttp80) REVERT: M 54 VAL cc_start: 0.8399 (m) cc_final: 0.8029 (p) REVERT: M 61 LYS cc_start: 0.8504 (mtpp) cc_final: 0.8213 (mtpp) REVERT: M 62 ARG cc_start: 0.8351 (ttp-110) cc_final: 0.8061 (ptp-170) REVERT: M 66 THR cc_start: 0.8185 (t) cc_final: 0.7936 (t) REVERT: M 67 LEU cc_start: 0.8237 (mt) cc_final: 0.7839 (mm) REVERT: M 68 LYS cc_start: 0.8120 (ptpp) cc_final: 0.7852 (ptpp) REVERT: M 76 ILE cc_start: 0.8299 (mt) cc_final: 0.7420 (tp) REVERT: M 79 TRP cc_start: 0.8216 (m100) cc_final: 0.7176 (m100) REVERT: M 82 MET cc_start: 0.8007 (tpt) cc_final: 0.7383 (tpp) REVERT: M 85 ILE cc_start: 0.8913 (tt) cc_final: 0.8646 (tt) REVERT: M 91 TYR cc_start: 0.7846 (m-80) cc_final: 0.7505 (m-80) REVERT: M 99 GLU cc_start: 0.7457 (mp0) cc_final: 0.7226 (mp0) REVERT: M 100 GLU cc_start: 0.6926 (tm-30) cc_final: 0.6097 (tm-30) REVERT: M 101 HIS cc_start: 0.8293 (m90) cc_final: 0.7854 (m90) REVERT: M 105 LEU cc_start: 0.8506 (mt) cc_final: 0.8171 (mm) REVERT: M 115 ASN cc_start: 0.7898 (t0) cc_final: 0.7658 (t0) REVERT: M 117 GLU cc_start: 0.7997 (mt-10) cc_final: 0.7654 (mt-10) REVERT: M 122 ILE cc_start: 0.8326 (tt) cc_final: 0.7932 (tp) REVERT: M 125 GLU cc_start: 0.6970 (mp0) cc_final: 0.6513 (mp0) REVERT: M 128 ASN cc_start: 0.7881 (m-40) cc_final: 0.6900 (t0) REVERT: M 157 ASP cc_start: 0.7403 (t70) cc_final: 0.6831 (t0) REVERT: M 165 ILE cc_start: 0.8145 (pt) cc_final: 0.7879 (pt) REVERT: M 187 ASP cc_start: 0.7849 (m-30) cc_final: 0.7622 (m-30) REVERT: M 198 TYR cc_start: 0.8181 (m-80) cc_final: 0.7952 (m-80) REVERT: M 199 SER cc_start: 0.8718 (t) cc_final: 0.8411 (p) REVERT: M 211 ASP cc_start: 0.7731 (m-30) cc_final: 0.7391 (m-30) REVERT: M 214 GLU cc_start: 0.7982 (pt0) cc_final: 0.7466 (pt0) REVERT: M 224 GLU cc_start: 0.7954 (mm-30) cc_final: 0.7649 (mm-30) REVERT: M 226 GLU cc_start: 0.7893 (tm-30) cc_final: 0.7026 (tm-30) REVERT: M 276 GLU cc_start: 0.8022 (tt0) cc_final: 0.7808 (tt0) REVERT: M 280 ASN cc_start: 0.7762 (m110) cc_final: 0.7479 (m110) REVERT: M 283 MET cc_start: 0.7778 (mmm) cc_final: 0.7363 (mmm) REVERT: M 284 LYS cc_start: 0.8326 (mttm) cc_final: 0.7971 (ttmt) REVERT: M 288 ASP cc_start: 0.7407 (t0) cc_final: 0.6985 (t0) REVERT: M 290 ARG cc_start: 0.8262 (mtt90) cc_final: 0.7848 (mtt90) REVERT: M 297 ASN cc_start: 0.8048 (m-40) cc_final: 0.7522 (m-40) REVERT: M 305 MET cc_start: 0.7798 (mmm) cc_final: 0.7341 (mmm) REVERT: M 328 LYS cc_start: 0.7843 (mmtt) cc_final: 0.7299 (mmtp) REVERT: M 335 ARG cc_start: 0.7872 (mtm-85) cc_final: 0.7455 (mtm-85) REVERT: M 346 LEU cc_start: 0.8482 (tp) cc_final: 0.8120 (tt) REVERT: M 352 PHE cc_start: 0.7415 (t80) cc_final: 0.7108 (t80) REVERT: M 363 ASP cc_start: 0.7601 (p0) cc_final: 0.6833 (p0) REVERT: M 364 GLU cc_start: 0.7999 (pm20) cc_final: 0.7491 (pm20) REVERT: N 12 ASN cc_start: 0.7742 (m-40) cc_final: 0.7424 (m-40) REVERT: N 18 LYS cc_start: 0.7757 (mtmm) cc_final: 0.7372 (mtmm) REVERT: N 31 PHE cc_start: 0.7763 (p90) cc_final: 0.7339 (p90) REVERT: N 34 ILE cc_start: 0.8456 (mt) cc_final: 0.8157 (tp) REVERT: N 53 TYR cc_start: 0.7651 (m-80) cc_final: 0.7135 (m-80) REVERT: N 57 GLU cc_start: 0.7993 (pt0) cc_final: 0.7488 (pt0) REVERT: N 61 LYS cc_start: 0.8695 (mtmt) cc_final: 0.8437 (mtmt) REVERT: N 66 THR cc_start: 0.7924 (OUTLIER) cc_final: 0.7655 (p) REVERT: N 69 TYR cc_start: 0.8758 (m-80) cc_final: 0.8057 (m-80) REVERT: N 78 ASN cc_start: 0.8210 (t0) cc_final: 0.7910 (t0) REVERT: N 79 TRP cc_start: 0.8261 (m100) cc_final: 0.7229 (m100) REVERT: N 85 ILE cc_start: 0.8954 (tt) cc_final: 0.8705 (tt) REVERT: N 88 HIS cc_start: 0.8224 (t70) cc_final: 0.7762 (t70) REVERT: N 92 ASN cc_start: 0.7102 (m110) cc_final: 0.6497 (m110) REVERT: N 93 GLU cc_start: 0.7370 (pt0) cc_final: 0.6699 (pt0) REVERT: N 95 ARG cc_start: 0.7816 (mtt90) cc_final: 0.7502 (ptp90) REVERT: N 100 GLU cc_start: 0.7449 (tm-30) cc_final: 0.7001 (tm-30) REVERT: N 105 LEU cc_start: 0.8621 (mt) cc_final: 0.8345 (mt) REVERT: N 107 GLU cc_start: 0.7125 (pt0) cc_final: 0.6787 (pt0) REVERT: N 111 ASN cc_start: 0.7908 (p0) cc_final: 0.7436 (p0) REVERT: N 116 ARG cc_start: 0.7970 (ttm170) cc_final: 0.7317 (mtm-85) REVERT: N 117 GLU cc_start: 0.8037 (mt-10) cc_final: 0.7612 (mt-10) REVERT: N 118 LYS cc_start: 0.8314 (tptm) cc_final: 0.7247 (tptm) REVERT: N 123 MET cc_start: 0.7890 (tpt) cc_final: 0.7265 (tpt) REVERT: N 139 VAL cc_start: 0.8611 (OUTLIER) cc_final: 0.8313 (p) REVERT: N 147 ARG cc_start: 0.7914 (ttm170) cc_final: 0.7655 (ptp90) REVERT: N 167 GLU cc_start: 0.7661 (pt0) cc_final: 0.7381 (pt0) REVERT: N 169 TYR cc_start: 0.7410 (m-80) cc_final: 0.7160 (m-80) REVERT: N 175 ILE cc_start: 0.8819 (mt) cc_final: 0.8474 (tt) REVERT: N 183 ARG cc_start: 0.7575 (mmm-85) cc_final: 0.7225 (mmm-85) REVERT: N 191 LYS cc_start: 0.8255 (mtpt) cc_final: 0.7434 (mtpt) REVERT: N 195 GLU cc_start: 0.7590 (mm-30) cc_final: 0.7191 (mm-30) REVERT: N 206 ARG cc_start: 0.7860 (ttm-80) cc_final: 0.7519 (ttp80) REVERT: N 207 GLU cc_start: 0.7345 (tp30) cc_final: 0.6890 (tp30) REVERT: N 210 ARG cc_start: 0.8275 (ttp80) cc_final: 0.7791 (ptm-80) REVERT: N 213 LYS cc_start: 0.8634 (ttpt) cc_final: 0.8328 (ttpt) REVERT: N 227 MET cc_start: 0.7756 (mmm) cc_final: 0.7489 (mmm) REVERT: N 253 GLU cc_start: 0.7778 (mp0) cc_final: 0.7487 (mp0) REVERT: N 261 LEU cc_start: 0.8634 (mt) cc_final: 0.8387 (mm) REVERT: N 263 GLN cc_start: 0.7978 (mp10) cc_final: 0.7015 (mt0) REVERT: N 266 PHE cc_start: 0.8278 (m-10) cc_final: 0.7925 (m-10) REVERT: N 275 HIS cc_start: 0.8398 (p90) cc_final: 0.8022 (p90) REVERT: N 276 GLU cc_start: 0.7849 (tt0) cc_final: 0.7426 (tt0) REVERT: N 292 ASP cc_start: 0.8215 (m-30) cc_final: 0.7857 (m-30) REVERT: N 296 ASN cc_start: 0.8384 (m-40) cc_final: 0.8063 (m110) REVERT: N 315 LYS cc_start: 0.8447 (tmmt) cc_final: 0.8123 (tmmt) REVERT: N 316 GLU cc_start: 0.8031 (tp30) cc_final: 0.6799 (tp30) REVERT: N 334 GLU cc_start: 0.8179 (mp0) cc_final: 0.7901 (mp0) REVERT: N 338 SER cc_start: 0.8457 (p) cc_final: 0.8199 (m) REVERT: N 345 ILE cc_start: 0.8857 (tt) cc_final: 0.8596 (tt) REVERT: N 349 LEU cc_start: 0.8495 (OUTLIER) cc_final: 0.8015 (mt) REVERT: N 358 THR cc_start: 0.7978 (p) cc_final: 0.7263 (t) REVERT: N 361 GLU cc_start: 0.7929 (pt0) cc_final: 0.7543 (pt0) REVERT: N 369 ILE cc_start: 0.8704 (OUTLIER) cc_final: 0.8378 (tp) REVERT: N 372 ARG cc_start: 0.8070 (mtm-85) cc_final: 0.7742 (mtm-85) REVERT: R 50 LYS cc_start: 0.8411 (tptt) cc_final: 0.7856 (tptp) REVERT: R 62 ARG cc_start: 0.8369 (ptt180) cc_final: 0.8148 (ptt-90) REVERT: R 69 TYR cc_start: 0.7818 (m-80) cc_final: 0.7429 (m-80) REVERT: R 84 LYS cc_start: 0.8600 (ttmm) cc_final: 0.8391 (ttmm) REVERT: R 105 LEU cc_start: 0.8290 (mt) cc_final: 0.7851 (mm) REVERT: R 111 ASN cc_start: 0.8092 (m110) cc_final: 0.7858 (m110) REVERT: R 115 ASN cc_start: 0.8093 (t0) cc_final: 0.7680 (t0) REVERT: R 117 GLU cc_start: 0.7883 (mt-10) cc_final: 0.7663 (mt-10) REVERT: R 121 GLN cc_start: 0.8206 (tm-30) cc_final: 0.7732 (tm-30) REVERT: R 123 MET cc_start: 0.7998 (tpt) cc_final: 0.7736 (tpt) REVERT: R 133 TYR cc_start: 0.7715 (t80) cc_final: 0.7505 (t80) REVERT: R 136 ILE cc_start: 0.8594 (mp) cc_final: 0.8125 (mt) REVERT: R 139 VAL cc_start: 0.8473 (m) cc_final: 0.8148 (p) REVERT: R 155 SER cc_start: 0.6403 (t) cc_final: 0.6116 (p) REVERT: R 159 VAL cc_start: 0.8522 (p) cc_final: 0.8125 (t) REVERT: R 176 MET cc_start: 0.6615 (mtp) cc_final: 0.6347 (mtp) REVERT: R 192 ILE cc_start: 0.8690 (pt) cc_final: 0.8224 (mm) REVERT: R 198 TYR cc_start: 0.7826 (m-80) cc_final: 0.7506 (m-80) REVERT: R 205 GLU cc_start: 0.7514 (mp0) cc_final: 0.7184 (mp0) REVERT: R 206 ARG cc_start: 0.7929 (OUTLIER) cc_final: 0.7675 (ttm110) REVERT: R 210 ARG cc_start: 0.8489 (ttp-110) cc_final: 0.7936 (ttp-110) REVERT: R 218 TYR cc_start: 0.7785 (p90) cc_final: 0.7565 (p90) REVERT: R 223 PHE cc_start: 0.8157 (t80) cc_final: 0.7811 (t80) REVERT: R 224 GLU cc_start: 0.7914 (mm-30) cc_final: 0.7472 (mm-30) REVERT: R 225 ASN cc_start: 0.8700 (t0) cc_final: 0.8424 (t0) REVERT: R 226 GLU cc_start: 0.7546 (tm-30) cc_final: 0.7119 (tm-30) REVERT: R 238 LYS cc_start: 0.8095 (OUTLIER) cc_final: 0.7217 (mtmt) REVERT: R 240 TYR cc_start: 0.7821 (t80) cc_final: 0.7252 (t80) REVERT: R 241 GLU cc_start: 0.7769 (pm20) cc_final: 0.7357 (pm20) REVERT: R 254 ARG cc_start: 0.8304 (ttp80) cc_final: 0.7977 (ttm170) REVERT: R 255 PHE cc_start: 0.6742 (p90) cc_final: 0.6231 (p90) REVERT: R 265 SER cc_start: 0.8471 (p) cc_final: 0.8202 (p) REVERT: R 275 HIS cc_start: 0.8606 (p90) cc_final: 0.7825 (p-80) REVERT: R 281 SER cc_start: 0.8687 (t) cc_final: 0.8422 (p) REVERT: R 283 MET cc_start: 0.7634 (mmm) cc_final: 0.7413 (mmm) REVERT: R 297 ASN cc_start: 0.7101 (m-40) cc_final: 0.6572 (m-40) REVERT: R 315 LYS cc_start: 0.8749 (tmmt) cc_final: 0.8461 (ptmm) REVERT: R 316 GLU cc_start: 0.8252 (tp30) cc_final: 0.7699 (tp30) REVERT: R 328 LYS cc_start: 0.8491 (mmtt) cc_final: 0.7924 (mmtt) REVERT: R 330 ILE cc_start: 0.8287 (mm) cc_final: 0.7944 (mt) REVERT: R 345 ILE cc_start: 0.8542 (mm) cc_final: 0.8127 (tp) REVERT: R 349 LEU cc_start: 0.8858 (OUTLIER) cc_final: 0.8417 (mp) REVERT: R 353 GLN cc_start: 0.7506 (mp10) cc_final: 0.7152 (mp10) REVERT: R 361 GLU cc_start: 0.8002 (pt0) cc_final: 0.7768 (pt0) REVERT: S 16 LEU cc_start: 0.8040 (mp) cc_final: 0.7597 (tt) REVERT: S 18 LYS cc_start: 0.8007 (mtmm) cc_final: 0.7356 (mtmm) REVERT: S 24 ASP cc_start: 0.7390 (t0) cc_final: 0.6907 (t0) REVERT: S 33 SER cc_start: 0.8624 (t) cc_final: 0.8098 (p) REVERT: S 44 MET cc_start: 0.7151 (mmt) cc_final: 0.6889 (mmt) REVERT: S 61 LYS cc_start: 0.8368 (mtpp) cc_final: 0.7998 (mtpp) REVERT: S 72 GLU cc_start: 0.7499 (pt0) cc_final: 0.7259 (pt0) REVERT: S 78 ASN cc_start: 0.7605 (t0) cc_final: 0.6797 (t0) REVERT: S 81 ASP cc_start: 0.7873 (m-30) cc_final: 0.7224 (m-30) REVERT: S 83 GLU cc_start: 0.8106 (mt-10) cc_final: 0.7632 (mt-10) REVERT: S 91 TYR cc_start: 0.8324 (m-80) cc_final: 0.7756 (m-80) REVERT: S 107 GLU cc_start: 0.7605 (pt0) cc_final: 0.6598 (pt0) REVERT: S 113 LYS cc_start: 0.8154 (mttm) cc_final: 0.7781 (mttm) REVERT: S 116 ARG cc_start: 0.7378 (OUTLIER) cc_final: 0.6982 (ttm110) REVERT: S 125 GLU cc_start: 0.6952 (mp0) cc_final: 0.5978 (mp0) REVERT: S 139 VAL cc_start: 0.8667 (m) cc_final: 0.8464 (p) REVERT: S 142 LEU cc_start: 0.8459 (OUTLIER) cc_final: 0.8237 (tp) REVERT: S 143 TYR cc_start: 0.8216 (m-80) cc_final: 0.7933 (m-80) REVERT: S 167 GLU cc_start: 0.7052 (pt0) cc_final: 0.6849 (pt0) REVERT: S 169 TYR cc_start: 0.7937 (m-80) cc_final: 0.7418 (m-80) REVERT: S 184 ASP cc_start: 0.7637 (m-30) cc_final: 0.7315 (m-30) REVERT: S 195 GLU cc_start: 0.7361 (mm-30) cc_final: 0.6791 (mm-30) REVERT: S 210 ARG cc_start: 0.8150 (ttp80) cc_final: 0.7450 (ttp-110) REVERT: S 214 GLU cc_start: 0.7915 (pt0) cc_final: 0.7431 (pt0) REVERT: S 225 ASN cc_start: 0.8417 (t0) cc_final: 0.7909 (t0) REVERT: S 255 PHE cc_start: 0.8518 (p90) cc_final: 0.7994 (p90) REVERT: S 256 ARG cc_start: 0.7796 (ttp80) cc_final: 0.7508 (ttp80) REVERT: S 259 GLU cc_start: 0.7625 (mm-30) cc_final: 0.7377 (mm-30) REVERT: S 262 PHE cc_start: 0.8634 (m-80) cc_final: 0.8233 (m-80) REVERT: S 263 GLN cc_start: 0.8209 (mm-40) cc_final: 0.7625 (mt0) REVERT: S 282 ILE cc_start: 0.8768 (mt) cc_final: 0.8552 (mt) REVERT: S 284 LYS cc_start: 0.8357 (ttmm) cc_final: 0.8111 (ttmm) REVERT: S 286 ASP cc_start: 0.7096 (m-30) cc_final: 0.6854 (m-30) REVERT: S 292 ASP cc_start: 0.7938 (m-30) cc_final: 0.7708 (m-30) REVERT: S 294 TYR cc_start: 0.8415 (m-10) cc_final: 0.8141 (m-80) REVERT: S 296 ASN cc_start: 0.8478 (m-40) cc_final: 0.8116 (m-40) REVERT: S 297 ASN cc_start: 0.7323 (m-40) cc_final: 0.6921 (m-40) REVERT: S 313 MET cc_start: 0.7965 (tpp) cc_final: 0.7511 (mpp) REVERT: S 316 GLU cc_start: 0.7647 (tp30) cc_final: 0.7364 (tp30) REVERT: S 317 ILE cc_start: 0.9002 (tp) cc_final: 0.8750 (tp) REVERT: S 337 TYR cc_start: 0.7355 (m-10) cc_final: 0.7011 (m-10) REVERT: S 346 LEU cc_start: 0.8460 (tp) cc_final: 0.7906 (tt) REVERT: S 349 LEU cc_start: 0.8613 (OUTLIER) cc_final: 0.8148 (mt) REVERT: S 360 GLN cc_start: 0.7346 (pp30) cc_final: 0.6937 (pp30) REVERT: S 362 TYR cc_start: 0.7948 (t80) cc_final: 0.7661 (t80) REVERT: S 372 ARG cc_start: 0.7808 (ptp90) cc_final: 0.7396 (mtm-85) REVERT: U 12 ASN cc_start: 0.8089 (m-40) cc_final: 0.7779 (m-40) REVERT: U 24 ASP cc_start: 0.7591 (m-30) cc_final: 0.7345 (m-30) REVERT: U 31 PHE cc_start: 0.8216 (p90) cc_final: 0.7777 (p90) REVERT: U 51 ASP cc_start: 0.8128 (p0) cc_final: 0.7818 (p0) REVERT: U 62 ARG cc_start: 0.8075 (ptt180) cc_final: 0.7712 (ptp90) REVERT: U 78 ASN cc_start: 0.6643 (t0) cc_final: 0.6377 (t0) REVERT: U 84 LYS cc_start: 0.8608 (OUTLIER) cc_final: 0.8311 (ttmm) REVERT: U 90 PHE cc_start: 0.8608 (m-80) cc_final: 0.8342 (m-80) REVERT: U 93 GLU cc_start: 0.7390 (pt0) cc_final: 0.6618 (pt0) REVERT: U 113 LYS cc_start: 0.8225 (mttm) cc_final: 0.7998 (mttm) REVERT: U 117 GLU cc_start: 0.7828 (mt-10) cc_final: 0.7393 (mt-10) REVERT: U 118 LYS cc_start: 0.8173 (tptm) cc_final: 0.7258 (tptm) REVERT: U 121 GLN cc_start: 0.8390 (tm-30) cc_final: 0.8151 (tt0) REVERT: U 122 ILE cc_start: 0.8460 (tt) cc_final: 0.8201 (tt) REVERT: U 134 VAL cc_start: 0.8259 (t) cc_final: 0.7967 (m) REVERT: U 136 ILE cc_start: 0.8586 (mp) cc_final: 0.8359 (mm) REVERT: U 137 GLN cc_start: 0.8130 (mm110) cc_final: 0.7480 (mm-40) REVERT: U 140 LEU cc_start: 0.8222 (mt) cc_final: 0.7975 (mp) REVERT: U 143 TYR cc_start: 0.8262 (m-80) cc_final: 0.7522 (m-80) REVERT: U 154 ASP cc_start: 0.7595 (t0) cc_final: 0.7120 (t0) REVERT: U 171 LEU cc_start: 0.8441 (mm) cc_final: 0.8214 (mp) REVERT: U 178 LEU cc_start: 0.8086 (OUTLIER) cc_final: 0.7844 (mt) REVERT: U 184 ASP cc_start: 0.7979 (m-30) cc_final: 0.7619 (m-30) REVERT: U 191 LYS cc_start: 0.8564 (mtpt) cc_final: 0.8261 (tttp) REVERT: U 196 ARG cc_start: 0.7785 (ttm-80) cc_final: 0.7449 (ttm-80) REVERT: U 198 TYR cc_start: 0.7520 (m-80) cc_final: 0.7227 (m-80) REVERT: U 205 GLU cc_start: 0.7395 (mp0) cc_final: 0.6938 (mp0) REVERT: U 222 ASP cc_start: 0.7662 (t0) cc_final: 0.7386 (t0) REVERT: U 224 GLU cc_start: 0.8544 (tp30) cc_final: 0.7954 (tp30) REVERT: U 226 GLU cc_start: 0.7379 (tm-30) cc_final: 0.6785 (tm-30) REVERT: U 227 MET cc_start: 0.7695 (tmm) cc_final: 0.6985 (tmm) REVERT: U 236 LEU cc_start: 0.8656 (tp) cc_final: 0.8419 (tp) REVERT: U 240 TYR cc_start: 0.8306 (t80) cc_final: 0.7869 (t80) REVERT: U 265 SER cc_start: 0.8530 (p) cc_final: 0.8281 (p) REVERT: U 277 THR cc_start: 0.7862 (p) cc_final: 0.7597 (m) REVERT: U 283 MET cc_start: 0.7955 (mmm) cc_final: 0.7740 (mmm) REVERT: U 284 LYS cc_start: 0.8092 (mttm) cc_final: 0.7791 (mttm) REVERT: U 294 TYR cc_start: 0.8185 (m-10) cc_final: 0.7770 (m-80) REVERT: U 309 ILE cc_start: 0.8561 (tp) cc_final: 0.8150 (tt) REVERT: U 315 LYS cc_start: 0.8233 (tmmt) cc_final: 0.7833 (tmmt) REVERT: U 320 LEU cc_start: 0.8716 (mt) cc_final: 0.8413 (pp) REVERT: U 326 LYS cc_start: 0.8197 (ptpp) cc_final: 0.7928 (ptpp) REVERT: U 340 TRP cc_start: 0.8137 (t60) cc_final: 0.7599 (t60) REVERT: U 352 PHE cc_start: 0.8095 (t80) cc_final: 0.7769 (t80) REVERT: U 359 LYS cc_start: 0.8296 (ttmm) cc_final: 0.7918 (ttmm) REVERT: W 28 ARG cc_start: 0.8070 (tpp-160) cc_final: 0.7741 (mmm-85) REVERT: W 30 VAL cc_start: 0.8653 (p) cc_final: 0.8335 (m) REVERT: W 68 LYS cc_start: 0.8550 (mtmm) cc_final: 0.8241 (mtpp) REVERT: W 69 TYR cc_start: 0.8537 (m-80) cc_final: 0.7583 (m-80) REVERT: W 83 GLU cc_start: 0.7811 (mt-10) cc_final: 0.7589 (mt-10) REVERT: W 96 VAL cc_start: 0.8431 (m) cc_final: 0.8202 (p) REVERT: W 110 LEU cc_start: 0.8268 (mp) cc_final: 0.8006 (tp) REVERT: W 118 LYS cc_start: 0.8516 (tptm) cc_final: 0.7718 (tptm) REVERT: W 133 TYR cc_start: 0.6948 (t80) cc_final: 0.6542 (t80) REVERT: W 163 VAL cc_start: 0.8556 (t) cc_final: 0.8303 (m) REVERT: W 176 MET cc_start: 0.6698 (mtp) cc_final: 0.5911 (mtp) REVERT: W 189 LEU cc_start: 0.8350 (OUTLIER) cc_final: 0.7931 (tt) REVERT: W 191 LYS cc_start: 0.8603 (mtpt) cc_final: 0.7872 (mtpt) REVERT: W 193 LEU cc_start: 0.8795 (mt) cc_final: 0.8276 (mp) REVERT: W 195 GLU cc_start: 0.7660 (mm-30) cc_final: 0.7304 (mm-30) REVERT: W 214 GLU cc_start: 0.7825 (pt0) cc_final: 0.7283 (pp20) REVERT: W 223 PHE cc_start: 0.8569 (t80) cc_final: 0.8033 (t80) REVERT: W 224 GLU cc_start: 0.7751 (mm-30) cc_final: 0.7428 (tp30) REVERT: W 226 GLU cc_start: 0.7659 (tt0) cc_final: 0.7089 (tm-30) REVERT: W 253 GLU cc_start: 0.8029 (mp0) cc_final: 0.7407 (mp0) REVERT: W 261 LEU cc_start: 0.8807 (OUTLIER) cc_final: 0.8392 (mp) REVERT: W 275 HIS cc_start: 0.8480 (p90) cc_final: 0.8162 (p90) REVERT: W 276 GLU cc_start: 0.8204 (tt0) cc_final: 0.7956 (tt0) REVERT: W 280 ASN cc_start: 0.8442 (m-40) cc_final: 0.8094 (m110) REVERT: W 281 SER cc_start: 0.8294 (t) cc_final: 0.7723 (m) REVERT: W 287 ILE cc_start: 0.7812 (tt) cc_final: 0.7526 (tp) REVERT: W 291 LYS cc_start: 0.8963 (tttm) cc_final: 0.8632 (mmtt) REVERT: W 293 LEU cc_start: 0.8113 (mt) cc_final: 0.7795 (mt) REVERT: W 312 ARG cc_start: 0.7993 (tpt170) cc_final: 0.7285 (tpt170) REVERT: W 315 LYS cc_start: 0.8422 (tmmt) cc_final: 0.8164 (tmmt) REVERT: W 316 GLU cc_start: 0.7916 (tp30) cc_final: 0.7351 (mt-10) REVERT: W 335 ARG cc_start: 0.7111 (mtm-85) cc_final: 0.6591 (mtm-85) REVERT: W 336 LYS cc_start: 0.8166 (tttp) cc_final: 0.7731 (tttp) REVERT: W 345 ILE cc_start: 0.8748 (mt) cc_final: 0.8526 (mp) REVERT: W 354 GLN cc_start: 0.7932 (pm20) cc_final: 0.7646 (pm20) outliers start: 150 outliers final: 83 residues processed: 1515 average time/residue: 0.4236 time to fit residues: 969.4455 Evaluate side-chains 1539 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 103 poor density : 1436 time to evaluate : 3.368 ------------------------------------------------------------------------------- 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 A residue 529 VAL Chi-restraints excluded: chain A residue 554 LEU Chi-restraints excluded: chain A residue 619 LEU 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 9 VAL Chi-restraints excluded: chain J residue 66 THR Chi-restraints excluded: chain J residue 72 GLU Chi-restraints excluded: chain J residue 89 THR 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 L residue 9 VAL Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 57 GLU Chi-restraints excluded: chain L residue 80 ASP Chi-restraints excluded: chain L residue 89 THR 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 320 LEU 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 119 MET 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 237 GLU Chi-restraints excluded: chain M residue 316 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 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 140 LEU 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 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 269 MET Chi-restraints excluded: chain N residue 349 LEU Chi-restraints excluded: chain N residue 351 THR Chi-restraints excluded: chain N residue 369 ILE Chi-restraints excluded: chain R residue 39 ARG Chi-restraints excluded: chain R residue 142 LEU Chi-restraints excluded: chain R residue 165 ILE Chi-restraints excluded: chain R residue 206 ARG Chi-restraints excluded: chain R residue 238 LYS Chi-restraints excluded: chain R residue 286 ASP Chi-restraints excluded: chain R residue 320 LEU 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 17 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 124 PHE 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 205 GLU Chi-restraints excluded: chain S residue 260 THR Chi-restraints excluded: chain S residue 269 MET Chi-restraints excluded: chain S residue 320 LEU 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 84 LYS Chi-restraints excluded: chain U residue 105 LEU 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 300 SER Chi-restraints excluded: chain W residue 8 LEU Chi-restraints excluded: chain W residue 16 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 151 ILE Chi-restraints excluded: chain W residue 165 ILE Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain W residue 189 LEU 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 223 optimal weight: 0.7980 chunk 268 optimal weight: 2.9990 chunk 284 optimal weight: 0.9980 chunk 207 optimal weight: 0.9980 chunk 303 optimal weight: 0.9990 chunk 348 optimal weight: 0.8980 chunk 46 optimal weight: 4.9990 chunk 283 optimal weight: 1.9990 chunk 8 optimal weight: 3.9990 chunk 19 optimal weight: 0.9990 chunk 218 optimal weight: 1.9990 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 615 GLN ** J 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 137 GLN L 41 GLN L 111 ASN ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 173 HIS ** N 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 12 ASN S 41 GLN S 59 GLN S 280 ASN U 41 GLN U 115 ASN ** U 275 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 360 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3665 r_free = 0.3665 target = 0.119719 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3420 r_free = 0.3420 target = 0.102785 restraints weight = 55987.341| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3470 r_free = 0.3470 target = 0.106119 restraints weight = 26093.573| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3500 r_free = 0.3500 target = 0.108191 restraints weight = 14875.596| |-----------------------------------------------------------------------------| r_work (final): 0.3485 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7353 moved from start: 0.4527 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.081 28924 Z= 0.150 Angle : 0.709 14.404 39240 Z= 0.340 Chirality : 0.047 0.200 4380 Planarity : 0.004 0.041 5032 Dihedral : 6.754 103.789 4016 Min Nonbonded Distance : 1.839 Molprobity Statistics. All-atom Clashscore : 12.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.01 % Favored : 95.99 % Rotamer: Outliers : 4.38 % Allowed : 21.58 % Favored : 74.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.86 (0.14), residues: 3568 helix: -0.45 (0.13), residues: 1500 sheet: -0.97 (0.24), residues: 456 loop : -0.36 (0.17), residues: 1612 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.073 0.002 TRP R 340 HIS 0.008 0.001 HIS R 101 PHE 0.020 0.001 PHE L 255 TYR 0.034 0.002 TYR R 279 ARG 0.007 0.001 ARG L 210 Details of bonding type rmsd hydrogen bonds : bond 0.03228 ( 1120) hydrogen bonds : angle 5.23085 ( 2940) covalent geometry : bond 0.00332 (28924) covalent geometry : angle 0.70885 (39240) *********************** 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 1566 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 132 poor density : 1434 time to evaluate : 3.333 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 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: 0.7786 (ptp) cc_final: 0.7383 (ptp) REVERT: B 566 ARG cc_start: 0.7978 (pmt-80) cc_final: 0.7724 (pmt-80) REVERT: B 606 LEU cc_start: 0.8194 (tp) cc_final: 0.7943 (tp) REVERT: B 612 HIS cc_start: 0.8379 (m-70) cc_final: 0.7956 (m90) REVERT: B 615 GLN cc_start: 0.7307 (mp10) cc_final: 0.6295 (mp10) REVERT: B 619 LEU cc_start: 0.8197 (mt) cc_final: 0.7868 (mt) REVERT: A 566 ARG cc_start: 0.7258 (OUTLIER) cc_final: 0.7010 (pmt-80) REVERT: A 612 HIS cc_start: 0.8321 (m-70) cc_final: 0.8030 (m90) REVERT: C 526 LEU cc_start: 0.8322 (mt) cc_final: 0.8076 (mt) REVERT: C 615 GLN cc_start: 0.7038 (mp10) cc_final: 0.6424 (mp10) REVERT: C 643 LEU cc_start: 0.7406 (mt) cc_final: 0.7102 (mt) REVERT: C 647 LEU cc_start: 0.8235 (mm) cc_final: 0.7869 (mm) REVERT: I 539 HIS cc_start: 0.6038 (OUTLIER) cc_final: 0.5564 (m90) REVERT: I 615 GLN cc_start: 0.7541 (mp10) cc_final: 0.7228 (mp10) REVERT: I 646 VAL cc_start: 0.8492 (t) cc_final: 0.8279 (p) REVERT: I 647 LEU cc_start: 0.8389 (mm) cc_final: 0.8057 (mm) REVERT: I 657 ARG cc_start: 0.7563 (mmm-85) cc_final: 0.7272 (mmm-85) REVERT: J 61 LYS cc_start: 0.8638 (mtpp) cc_final: 0.8317 (mtpp) REVERT: J 78 ASN cc_start: 0.7403 (t0) cc_final: 0.6893 (t0) REVERT: J 92 ASN cc_start: 0.8049 (m110) cc_final: 0.7629 (t0) REVERT: J 116 ARG cc_start: 0.8186 (mtp180) cc_final: 0.7312 (mmm-85) REVERT: J 117 GLU cc_start: 0.7624 (mt-10) cc_final: 0.7323 (mm-30) REVERT: J 121 GLN cc_start: 0.8175 (tm-30) cc_final: 0.7810 (tm-30) REVERT: J 122 ILE cc_start: 0.8511 (tt) cc_final: 0.7918 (tp) REVERT: J 136 ILE cc_start: 0.8788 (mp) cc_final: 0.8488 (tp) REVERT: J 143 TYR cc_start: 0.7726 (m-80) cc_final: 0.7347 (m-80) REVERT: J 165 ILE cc_start: 0.8474 (OUTLIER) cc_final: 0.8018 (pt) REVERT: J 166 TYR cc_start: 0.7917 (t80) cc_final: 0.7333 (t80) REVERT: J 183 ARG cc_start: 0.7524 (ttm110) cc_final: 0.6867 (tpp80) REVERT: J 187 ASP cc_start: 0.7089 (m-30) cc_final: 0.6633 (m-30) REVERT: J 191 LYS cc_start: 0.8273 (OUTLIER) cc_final: 0.8007 (ttpt) REVERT: J 199 SER cc_start: 0.8371 (t) cc_final: 0.8044 (p) REVERT: J 213 LYS cc_start: 0.8363 (ttpt) cc_final: 0.8053 (ttpt) REVERT: J 221 LEU cc_start: 0.8668 (tp) cc_final: 0.8314 (tt) REVERT: J 222 ASP cc_start: 0.8032 (t0) cc_final: 0.7260 (t0) REVERT: J 225 ASN cc_start: 0.7672 (m-40) cc_final: 0.7110 (m-40) REVERT: J 226 GLU cc_start: 0.7007 (OUTLIER) cc_final: 0.6105 (tm-30) REVERT: J 238 LYS cc_start: 0.8384 (mmmm) cc_final: 0.7977 (mtmm) REVERT: J 253 GLU cc_start: 0.7572 (mp0) cc_final: 0.7130 (mp0) REVERT: J 254 ARG cc_start: 0.8074 (ttp-170) cc_final: 0.7535 (ptm160) REVERT: J 279 TYR cc_start: 0.8145 (t80) cc_final: 0.7274 (t80) REVERT: J 283 MET cc_start: 0.7254 (mmp) cc_final: 0.6963 (mmm) REVERT: J 284 LYS cc_start: 0.8520 (mttm) cc_final: 0.8032 (mmtt) REVERT: J 290 ARG cc_start: 0.7779 (mtt90) cc_final: 0.7425 (mtt-85) REVERT: J 291 LYS cc_start: 0.8396 (tttm) cc_final: 0.7936 (mptt) REVERT: J 292 ASP cc_start: 0.7940 (m-30) cc_final: 0.7612 (m-30) REVERT: J 294 TYR cc_start: 0.8049 (m-10) cc_final: 0.7721 (m-80) REVERT: J 313 MET cc_start: 0.7947 (mmm) cc_final: 0.7580 (mmm) REVERT: J 316 GLU cc_start: 0.8029 (tp30) cc_final: 0.7537 (tp30) REVERT: J 323 SER cc_start: 0.7870 (p) cc_final: 0.7592 (m) REVERT: J 326 LYS cc_start: 0.8392 (mmtm) cc_final: 0.8191 (mmtm) REVERT: J 328 LYS cc_start: 0.7624 (mmtt) cc_final: 0.7196 (mmtt) REVERT: J 337 TYR cc_start: 0.7323 (m-10) cc_final: 0.7102 (m-10) REVERT: J 339 VAL cc_start: 0.8737 (t) cc_final: 0.8301 (m) REVERT: J 346 LEU cc_start: 0.8780 (tp) cc_final: 0.8531 (tp) REVERT: L 33 SER cc_start: 0.8645 (t) cc_final: 0.8394 (t) REVERT: L 34 ILE cc_start: 0.8483 (mt) cc_final: 0.8047 (tp) REVERT: L 39 ARG cc_start: 0.7385 (OUTLIER) cc_final: 0.6852 (ptp90) REVERT: L 57 GLU cc_start: 0.7718 (OUTLIER) cc_final: 0.7232 (pm20) REVERT: L 61 LYS cc_start: 0.8207 (mtpp) cc_final: 0.7813 (mtpp) REVERT: L 76 ILE cc_start: 0.8590 (mt) cc_final: 0.7997 (mm) REVERT: L 79 TRP cc_start: 0.8675 (m100) cc_final: 0.8285 (m100) REVERT: L 82 MET cc_start: 0.7799 (tpt) cc_final: 0.7373 (tpt) REVERT: L 83 GLU cc_start: 0.7916 (mt-10) cc_final: 0.7501 (mt-10) REVERT: L 84 LYS cc_start: 0.8405 (ttmm) cc_final: 0.8031 (mtpp) REVERT: L 88 HIS cc_start: 0.8552 (t-90) cc_final: 0.7955 (t-90) REVERT: L 91 TYR cc_start: 0.7913 (m-80) cc_final: 0.7681 (m-80) REVERT: L 92 ASN cc_start: 0.7669 (m110) cc_final: 0.7111 (m110) REVERT: L 94 LEU cc_start: 0.8676 (OUTLIER) cc_final: 0.8415 (mt) REVERT: L 99 GLU cc_start: 0.7799 (pm20) cc_final: 0.7360 (pm20) REVERT: L 100 GLU cc_start: 0.7812 (mp0) cc_final: 0.6854 (mp0) REVERT: L 113 LYS cc_start: 0.8194 (mttm) cc_final: 0.7726 (mmmm) REVERT: L 119 MET cc_start: 0.7634 (ttm) cc_final: 0.7291 (ttp) REVERT: L 162 ASN cc_start: 0.7508 (m-40) cc_final: 0.7082 (m-40) REVERT: L 167 GLU cc_start: 0.6958 (mp0) cc_final: 0.6734 (mp0) REVERT: L 176 MET cc_start: 0.6682 (mtp) cc_final: 0.6257 (mtp) REVERT: L 191 LYS cc_start: 0.8420 (mtpt) cc_final: 0.8129 (mtpp) REVERT: L 192 ILE cc_start: 0.8716 (pt) cc_final: 0.8359 (tp) REVERT: L 207 GLU cc_start: 0.7712 (tp30) cc_final: 0.7415 (tp30) REVERT: L 211 ASP cc_start: 0.7851 (m-30) cc_final: 0.7404 (m-30) REVERT: L 223 PHE cc_start: 0.8354 (t80) cc_final: 0.7986 (t80) REVERT: L 224 GLU cc_start: 0.7974 (mm-30) cc_final: 0.7744 (mm-30) REVERT: L 227 MET cc_start: 0.8129 (mmm) cc_final: 0.7794 (mmm) REVERT: L 236 LEU cc_start: 0.7339 (tp) cc_final: 0.6859 (tp) REVERT: L 238 LYS cc_start: 0.8402 (mttp) cc_final: 0.8119 (mttm) REVERT: L 254 ARG cc_start: 0.7936 (ttp-110) cc_final: 0.7646 (ttp-110) REVERT: L 263 GLN cc_start: 0.8051 (mp10) cc_final: 0.7722 (mp10) REVERT: L 276 GLU cc_start: 0.7449 (tt0) cc_final: 0.6936 (tt0) REVERT: L 280 ASN cc_start: 0.8270 (m-40) cc_final: 0.7717 (m-40) REVERT: L 289 ILE cc_start: 0.8463 (mt) cc_final: 0.8213 (pt) REVERT: L 291 LYS cc_start: 0.8727 (tttm) cc_final: 0.8326 (tttp) REVERT: L 306 TYR cc_start: 0.7878 (m-10) cc_final: 0.7152 (m-80) REVERT: L 312 ARG cc_start: 0.8031 (tpt170) cc_final: 0.7315 (ttt-90) REVERT: L 314 GLN cc_start: 0.8228 (tt0) cc_final: 0.7926 (tt0) REVERT: L 316 GLU cc_start: 0.7682 (tp30) cc_final: 0.7288 (tp30) REVERT: L 328 LYS cc_start: 0.7988 (mmtt) cc_final: 0.7520 (mtpp) REVERT: L 334 GLU cc_start: 0.7641 (mp0) cc_final: 0.7397 (mp0) REVERT: L 335 ARG cc_start: 0.8332 (mtm-85) cc_final: 0.8081 (mtm-85) REVERT: L 340 TRP cc_start: 0.7998 (t60) cc_final: 0.7515 (t60) REVERT: L 368 SER cc_start: 0.8717 (OUTLIER) cc_final: 0.8043 (t) REVERT: L 373 LYS cc_start: 0.7758 (mmtm) cc_final: 0.7504 (mmtt) REVERT: M 17 VAL cc_start: 0.8870 (m) cc_final: 0.8567 (p) REVERT: M 18 LYS cc_start: 0.8304 (mtmm) cc_final: 0.7764 (mttp) REVERT: M 37 ARG cc_start: 0.8390 (mmt90) cc_final: 0.7762 (mpt180) REVERT: M 39 ARG cc_start: 0.7484 (ptm-80) cc_final: 0.7012 (ttp80) REVERT: M 44 MET cc_start: 0.7589 (mmm) cc_final: 0.7339 (mmm) REVERT: M 50 LYS cc_start: 0.8104 (tptt) cc_final: 0.7797 (tptt) REVERT: M 61 LYS cc_start: 0.8476 (mtpp) cc_final: 0.8148 (mtmm) REVERT: M 62 ARG cc_start: 0.8343 (ttp-110) cc_final: 0.7977 (ptp-170) REVERT: M 66 THR cc_start: 0.8257 (OUTLIER) cc_final: 0.8001 (t) REVERT: M 67 LEU cc_start: 0.8110 (mt) cc_final: 0.7734 (mm) REVERT: M 68 LYS cc_start: 0.8090 (ptpp) cc_final: 0.7824 (ptpp) REVERT: M 76 ILE cc_start: 0.8366 (mt) cc_final: 0.7645 (tp) REVERT: M 78 ASN cc_start: 0.8136 (p0) cc_final: 0.7876 (p0) REVERT: M 79 TRP cc_start: 0.8008 (m100) cc_final: 0.7047 (m100) REVERT: M 82 MET cc_start: 0.7781 (tpt) cc_final: 0.7270 (tpp) REVERT: M 85 ILE cc_start: 0.8796 (tt) cc_final: 0.8583 (tt) REVERT: M 91 TYR cc_start: 0.7686 (m-80) cc_final: 0.7462 (m-80) REVERT: M 100 GLU cc_start: 0.6838 (tm-30) cc_final: 0.6010 (tm-30) REVERT: M 101 HIS cc_start: 0.8191 (m90) cc_final: 0.7733 (m90) REVERT: M 105 LEU cc_start: 0.8465 (mt) cc_final: 0.8144 (mm) REVERT: M 117 GLU cc_start: 0.7838 (mt-10) cc_final: 0.7477 (mt-10) REVERT: M 125 GLU cc_start: 0.6897 (mp0) cc_final: 0.6531 (mp0) REVERT: M 128 ASN cc_start: 0.7594 (m-40) cc_final: 0.6595 (p0) REVERT: M 187 ASP cc_start: 0.7710 (m-30) cc_final: 0.7494 (m-30) REVERT: M 196 ARG cc_start: 0.7912 (mtt90) cc_final: 0.7687 (mtt180) REVERT: M 198 TYR cc_start: 0.8045 (m-80) cc_final: 0.7743 (m-80) REVERT: M 199 SER cc_start: 0.8675 (t) cc_final: 0.8370 (p) REVERT: M 211 ASP cc_start: 0.7596 (m-30) cc_final: 0.7303 (m-30) REVERT: M 214 GLU cc_start: 0.7747 (pt0) cc_final: 0.7356 (pt0) REVERT: M 224 GLU cc_start: 0.7782 (mm-30) cc_final: 0.7470 (mm-30) REVERT: M 226 GLU cc_start: 0.7680 (tm-30) cc_final: 0.6798 (tm-30) REVERT: M 252 ASN cc_start: 0.8222 (p0) cc_final: 0.7719 (p0) REVERT: M 255 PHE cc_start: 0.8190 (p90) cc_final: 0.7924 (p90) REVERT: M 276 GLU cc_start: 0.7957 (tt0) cc_final: 0.7717 (tt0) REVERT: M 280 ASN cc_start: 0.7601 (m110) cc_final: 0.7339 (m110) REVERT: M 283 MET cc_start: 0.7732 (mmm) cc_final: 0.7059 (mmm) REVERT: M 284 LYS cc_start: 0.8277 (mttm) cc_final: 0.7870 (ttmt) REVERT: M 288 ASP cc_start: 0.7342 (t0) cc_final: 0.6945 (t0) REVERT: M 290 ARG cc_start: 0.8181 (mtt90) cc_final: 0.7858 (mtt90) REVERT: M 297 ASN cc_start: 0.7818 (m-40) cc_final: 0.7437 (m-40) REVERT: M 305 MET cc_start: 0.7651 (mmm) cc_final: 0.7451 (mmm) REVERT: M 328 LYS cc_start: 0.7756 (mmtt) cc_final: 0.7289 (mmtp) REVERT: M 341 ILE cc_start: 0.8664 (mt) cc_final: 0.8453 (mm) REVERT: M 346 LEU cc_start: 0.8458 (tp) cc_final: 0.8100 (tt) REVERT: M 352 PHE cc_start: 0.7191 (t80) cc_final: 0.6895 (t80) REVERT: M 363 ASP cc_start: 0.7581 (p0) cc_final: 0.6795 (p0) REVERT: M 364 GLU cc_start: 0.7964 (pm20) cc_final: 0.7521 (pm20) REVERT: N 9 VAL cc_start: 0.7900 (m) cc_final: 0.7659 (p) REVERT: N 16 LEU cc_start: 0.7603 (mt) cc_final: 0.7256 (tt) REVERT: N 18 LYS cc_start: 0.7589 (mtmm) cc_final: 0.7307 (mtmm) REVERT: N 31 PHE cc_start: 0.7695 (p90) cc_final: 0.7168 (p90) REVERT: N 34 ILE cc_start: 0.8379 (mt) cc_final: 0.8083 (tp) REVERT: N 53 TYR cc_start: 0.7652 (m-80) cc_final: 0.7159 (m-80) REVERT: N 57 GLU cc_start: 0.7771 (pt0) cc_final: 0.7237 (pt0) REVERT: N 61 LYS cc_start: 0.8701 (mtmt) cc_final: 0.8447 (mtmt) REVERT: N 66 THR cc_start: 0.8056 (OUTLIER) cc_final: 0.7673 (p) REVERT: N 69 TYR cc_start: 0.8674 (m-80) cc_final: 0.8166 (m-80) REVERT: N 93 GLU cc_start: 0.7246 (pt0) cc_final: 0.6565 (pt0) REVERT: N 95 ARG cc_start: 0.7629 (mtt90) cc_final: 0.7324 (ptp90) REVERT: N 100 GLU cc_start: 0.7334 (tm-30) cc_final: 0.6797 (tm-30) REVERT: N 105 LEU cc_start: 0.8548 (mt) cc_final: 0.8166 (mt) REVERT: N 107 GLU cc_start: 0.7085 (pt0) cc_final: 0.6800 (pt0) REVERT: N 111 ASN cc_start: 0.7870 (p0) cc_final: 0.7349 (p0) REVERT: N 116 ARG cc_start: 0.7888 (ttm110) cc_final: 0.7295 (mtm-85) REVERT: N 117 GLU cc_start: 0.8003 (mt-10) cc_final: 0.7556 (mt-10) REVERT: N 118 LYS cc_start: 0.8310 (tptm) cc_final: 0.7520 (tptm) REVERT: N 123 MET cc_start: 0.7736 (tpt) cc_final: 0.7183 (tpt) REVERT: N 139 VAL cc_start: 0.8405 (OUTLIER) cc_final: 0.8191 (p) REVERT: N 167 GLU cc_start: 0.7472 (pt0) cc_final: 0.7167 (pt0) REVERT: N 169 TYR cc_start: 0.7319 (m-80) cc_final: 0.7018 (m-80) REVERT: N 175 ILE cc_start: 0.8887 (mt) cc_final: 0.8457 (tt) REVERT: N 183 ARG cc_start: 0.7481 (mmm-85) cc_final: 0.7174 (mmm-85) REVERT: N 191 LYS cc_start: 0.8293 (mtpt) cc_final: 0.7495 (mtpt) REVERT: N 195 GLU cc_start: 0.7401 (mm-30) cc_final: 0.7097 (mm-30) REVERT: N 206 ARG cc_start: 0.7798 (ttm-80) cc_final: 0.7535 (ttp80) REVERT: N 207 GLU cc_start: 0.7318 (tp30) cc_final: 0.6911 (tp30) REVERT: N 213 LYS cc_start: 0.8553 (ttpt) cc_final: 0.8214 (ttpt) REVERT: N 225 ASN cc_start: 0.8513 (t0) cc_final: 0.8306 (t0) REVERT: N 253 GLU cc_start: 0.7720 (mp0) cc_final: 0.7516 (mp0) REVERT: N 262 PHE cc_start: 0.8596 (m-80) cc_final: 0.8316 (m-10) REVERT: N 263 GLN cc_start: 0.7963 (mp10) cc_final: 0.6940 (mt0) REVERT: N 266 PHE cc_start: 0.8187 (m-10) cc_final: 0.7867 (m-10) REVERT: N 275 HIS cc_start: 0.8267 (p90) cc_final: 0.7958 (p90) REVERT: N 276 GLU cc_start: 0.7750 (tt0) cc_final: 0.7251 (tt0) REVERT: N 292 ASP cc_start: 0.8178 (m-30) cc_final: 0.7531 (m-30) REVERT: N 296 ASN cc_start: 0.8340 (m-40) cc_final: 0.7984 (m110) REVERT: N 315 LYS cc_start: 0.8372 (tmmt) cc_final: 0.8094 (tmmt) REVERT: N 316 GLU cc_start: 0.7841 (tp30) cc_final: 0.6768 (tp30) REVERT: N 317 ILE cc_start: 0.8518 (mt) cc_final: 0.8060 (tp) REVERT: N 334 GLU cc_start: 0.8104 (mp0) cc_final: 0.7845 (mp0) REVERT: N 338 SER cc_start: 0.8279 (p) cc_final: 0.7969 (m) REVERT: N 345 ILE cc_start: 0.8877 (tt) cc_final: 0.8637 (tt) REVERT: N 349 LEU cc_start: 0.8448 (OUTLIER) cc_final: 0.8035 (mt) REVERT: N 358 THR cc_start: 0.7987 (p) cc_final: 0.7266 (t) REVERT: N 361 GLU cc_start: 0.7868 (pt0) cc_final: 0.7511 (pt0) REVERT: N 369 ILE cc_start: 0.8727 (tp) cc_final: 0.8391 (tp) REVERT: N 372 ARG cc_start: 0.7956 (mtm-85) cc_final: 0.7618 (mtm-85) REVERT: R 11 ASP cc_start: 0.7510 (t0) cc_final: 0.7301 (t0) REVERT: R 50 LYS cc_start: 0.8407 (tptt) cc_final: 0.7865 (tptt) REVERT: R 62 ARG cc_start: 0.8240 (ptt180) cc_final: 0.8014 (ptt-90) REVERT: R 92 ASN cc_start: 0.7837 (m110) cc_final: 0.7541 (m110) REVERT: R 105 LEU cc_start: 0.8263 (mt) cc_final: 0.7874 (mm) REVERT: R 115 ASN cc_start: 0.7936 (t0) cc_final: 0.7527 (t0) REVERT: R 121 GLN cc_start: 0.8163 (tm-30) cc_final: 0.7683 (tm-30) REVERT: R 136 ILE cc_start: 0.8585 (mp) cc_final: 0.8217 (mt) REVERT: R 139 VAL cc_start: 0.8393 (m) cc_final: 0.7979 (p) REVERT: R 155 SER cc_start: 0.6281 (t) cc_final: 0.6068 (p) REVERT: R 176 MET cc_start: 0.6639 (mtp) cc_final: 0.6392 (mtp) REVERT: R 191 LYS cc_start: 0.8515 (mtpt) cc_final: 0.8246 (mtpt) REVERT: R 192 ILE cc_start: 0.8702 (pt) cc_final: 0.8129 (mm) REVERT: R 198 TYR cc_start: 0.7756 (m-80) cc_final: 0.7397 (m-80) REVERT: R 205 GLU cc_start: 0.7323 (mp0) cc_final: 0.7105 (mp0) REVERT: R 206 ARG cc_start: 0.7745 (OUTLIER) cc_final: 0.7502 (ttm110) REVERT: R 210 ARG cc_start: 0.8453 (ttp-110) cc_final: 0.8153 (ttp-110) REVERT: R 218 TYR cc_start: 0.7751 (p90) cc_final: 0.7516 (p90) REVERT: R 223 PHE cc_start: 0.8116 (t80) cc_final: 0.7743 (t80) REVERT: R 224 GLU cc_start: 0.7836 (mm-30) cc_final: 0.7444 (mm-30) REVERT: R 225 ASN cc_start: 0.8674 (t0) cc_final: 0.8398 (t0) REVERT: R 226 GLU cc_start: 0.7496 (tm-30) cc_final: 0.7109 (tm-30) REVERT: R 238 LYS cc_start: 0.8033 (OUTLIER) cc_final: 0.7520 (mtmt) REVERT: R 240 TYR cc_start: 0.7567 (t80) cc_final: 0.7304 (t80) REVERT: R 241 GLU cc_start: 0.7636 (pm20) cc_final: 0.7263 (pm20) REVERT: R 254 ARG cc_start: 0.8231 (ttp80) cc_final: 0.7916 (mtp180) REVERT: R 255 PHE cc_start: 0.6637 (p90) cc_final: 0.5901 (p90) REVERT: R 265 SER cc_start: 0.8432 (p) cc_final: 0.8162 (p) REVERT: R 275 HIS cc_start: 0.8521 (p90) cc_final: 0.7770 (p-80) REVERT: R 281 SER cc_start: 0.8630 (t) cc_final: 0.8405 (p) REVERT: R 297 ASN cc_start: 0.6994 (m-40) cc_final: 0.6581 (m-40) REVERT: R 305 MET cc_start: 0.7913 (mmt) cc_final: 0.7594 (mmm) REVERT: R 315 LYS cc_start: 0.8618 (tmmt) cc_final: 0.8386 (ptmm) REVERT: R 316 GLU cc_start: 0.8098 (tp30) cc_final: 0.7722 (tp30) REVERT: R 330 ILE cc_start: 0.8261 (mm) cc_final: 0.7824 (tt) REVERT: R 349 LEU cc_start: 0.8938 (OUTLIER) cc_final: 0.8291 (mp) REVERT: R 353 GLN cc_start: 0.7472 (mp10) cc_final: 0.7234 (mp10) REVERT: R 361 GLU cc_start: 0.7962 (pt0) cc_final: 0.7719 (pt0) REVERT: S 16 LEU cc_start: 0.7882 (mp) cc_final: 0.7648 (tt) REVERT: S 24 ASP cc_start: 0.7272 (t0) cc_final: 0.6788 (t0) REVERT: S 33 SER cc_start: 0.8591 (t) cc_final: 0.8114 (p) REVERT: S 61 LYS cc_start: 0.8309 (mtpp) cc_final: 0.7987 (mtpp) REVERT: S 78 ASN cc_start: 0.7720 (t0) cc_final: 0.6891 (t0) REVERT: S 81 ASP cc_start: 0.7651 (m-30) cc_final: 0.7094 (m-30) REVERT: S 83 GLU cc_start: 0.7966 (mt-10) cc_final: 0.7433 (mt-10) REVERT: S 91 TYR cc_start: 0.8243 (m-80) cc_final: 0.7762 (m-80) REVERT: S 113 LYS cc_start: 0.8170 (mttm) cc_final: 0.7752 (mttm) REVERT: S 125 GLU cc_start: 0.6875 (mp0) cc_final: 0.5922 (mp0) REVERT: S 142 LEU cc_start: 0.8412 (OUTLIER) cc_final: 0.8210 (tp) REVERT: S 143 TYR cc_start: 0.8087 (m-80) cc_final: 0.7631 (m-80) REVERT: S 151 ILE cc_start: 0.8473 (OUTLIER) cc_final: 0.8223 (pt) REVERT: S 169 TYR cc_start: 0.7873 (m-80) cc_final: 0.7447 (m-80) REVERT: S 184 ASP cc_start: 0.7489 (m-30) cc_final: 0.7223 (m-30) REVERT: S 195 GLU cc_start: 0.7228 (mm-30) cc_final: 0.6709 (mm-30) REVERT: S 196 ARG cc_start: 0.7818 (mtt180) cc_final: 0.7562 (mtt180) REVERT: S 207 GLU cc_start: 0.6967 (tp30) cc_final: 0.6170 (tp30) REVERT: S 210 ARG cc_start: 0.7943 (ttp80) cc_final: 0.7650 (ttp80) REVERT: S 214 GLU cc_start: 0.7768 (pt0) cc_final: 0.7328 (pt0) REVERT: S 225 ASN cc_start: 0.8312 (t0) cc_final: 0.7841 (t0) REVERT: S 226 GLU cc_start: 0.7434 (tm-30) cc_final: 0.7191 (tm-30) REVERT: S 227 MET cc_start: 0.7490 (tmm) cc_final: 0.7171 (tmm) REVERT: S 255 PHE cc_start: 0.8174 (p90) cc_final: 0.7424 (p90) REVERT: S 263 GLN cc_start: 0.8215 (mm-40) cc_final: 0.7820 (mt0) REVERT: S 282 ILE cc_start: 0.8798 (mt) cc_final: 0.8528 (mt) REVERT: S 284 LYS cc_start: 0.8349 (ttmm) cc_final: 0.8019 (ttmm) REVERT: S 286 ASP cc_start: 0.7010 (m-30) cc_final: 0.6575 (m-30) REVERT: S 288 ASP cc_start: 0.7237 (t0) cc_final: 0.6827 (t0) REVERT: S 290 ARG cc_start: 0.8515 (mtt-85) cc_final: 0.8097 (mmt90) REVERT: S 296 ASN cc_start: 0.8345 (m-40) cc_final: 0.8066 (m-40) REVERT: S 297 ASN cc_start: 0.7377 (m-40) cc_final: 0.7034 (m-40) REVERT: S 313 MET cc_start: 0.7863 (tpp) cc_final: 0.7495 (tpp) REVERT: S 325 MET cc_start: 0.6811 (ppp) cc_final: 0.6473 (ppp) REVERT: S 337 TYR cc_start: 0.7161 (m-10) cc_final: 0.6722 (m-80) REVERT: S 346 LEU cc_start: 0.8458 (tp) cc_final: 0.7895 (tt) REVERT: S 349 LEU cc_start: 0.8630 (OUTLIER) cc_final: 0.8253 (mt) REVERT: S 360 GLN cc_start: 0.7234 (pp30) cc_final: 0.6919 (pp30) REVERT: S 362 TYR cc_start: 0.7711 (t80) cc_final: 0.7413 (t80) REVERT: U 12 ASN cc_start: 0.7996 (m-40) cc_final: 0.7662 (m-40) REVERT: U 51 ASP cc_start: 0.8056 (p0) cc_final: 0.7751 (p0) REVERT: U 62 ARG cc_start: 0.8019 (ptt180) cc_final: 0.7603 (ptp90) REVERT: U 67 LEU cc_start: 0.7973 (OUTLIER) cc_final: 0.7684 (tp) REVERT: U 72 GLU cc_start: 0.7315 (pt0) cc_final: 0.7013 (pt0) REVERT: U 78 ASN cc_start: 0.6339 (t0) cc_final: 0.5830 (t0) REVERT: U 90 PHE cc_start: 0.8463 (m-80) cc_final: 0.8128 (m-80) REVERT: U 113 LYS cc_start: 0.8256 (mttm) cc_final: 0.7918 (mttt) REVERT: U 117 GLU cc_start: 0.7717 (mt-10) cc_final: 0.7261 (mt-10) REVERT: U 118 LYS cc_start: 0.8096 (tptm) cc_final: 0.7259 (tptm) REVERT: U 122 ILE cc_start: 0.8401 (tt) cc_final: 0.8133 (tt) REVERT: U 134 VAL cc_start: 0.8087 (t) cc_final: 0.7798 (m) REVERT: U 139 VAL cc_start: 0.8171 (m) cc_final: 0.7898 (t) REVERT: U 143 TYR cc_start: 0.8118 (m-80) cc_final: 0.7190 (m-80) REVERT: U 154 ASP cc_start: 0.7618 (t0) cc_final: 0.7251 (t0) REVERT: U 171 LEU cc_start: 0.8359 (mm) cc_final: 0.8071 (mp) REVERT: U 184 ASP cc_start: 0.7795 (m-30) cc_final: 0.7494 (m-30) REVERT: U 196 ARG cc_start: 0.7632 (ttm-80) cc_final: 0.7359 (ttm-80) REVERT: U 205 GLU cc_start: 0.7174 (mp0) cc_final: 0.6906 (mp0) REVERT: U 222 ASP cc_start: 0.7658 (t0) cc_final: 0.7222 (t0) REVERT: U 224 GLU cc_start: 0.8467 (tp30) cc_final: 0.8077 (tp30) REVERT: U 240 TYR cc_start: 0.8268 (t80) cc_final: 0.7872 (t80) REVERT: U 259 GLU cc_start: 0.7959 (mm-30) cc_final: 0.7230 (tp30) REVERT: U 265 SER cc_start: 0.8507 (p) cc_final: 0.8247 (p) REVERT: U 277 THR cc_start: 0.7948 (p) cc_final: 0.7686 (m) REVERT: U 283 MET cc_start: 0.7806 (mmm) cc_final: 0.7580 (mmm) REVERT: U 284 LYS cc_start: 0.7991 (mttm) cc_final: 0.7728 (mttm) REVERT: U 294 TYR cc_start: 0.8136 (m-10) cc_final: 0.7718 (m-80) REVERT: U 309 ILE cc_start: 0.8423 (tp) cc_final: 0.8066 (tt) REVERT: U 315 LYS cc_start: 0.8142 (tmmt) cc_final: 0.7715 (tmmt) REVERT: U 326 LYS cc_start: 0.8092 (ptpp) cc_final: 0.7818 (ptpp) REVERT: U 340 TRP cc_start: 0.8062 (t60) cc_final: 0.7375 (t60) REVERT: U 349 LEU cc_start: 0.8447 (OUTLIER) cc_final: 0.8166 (mp) REVERT: U 352 PHE cc_start: 0.7898 (t80) cc_final: 0.7601 (t80) REVERT: U 359 LYS cc_start: 0.8196 (ttmm) cc_final: 0.7734 (ttmm) REVERT: U 360 GLN cc_start: 0.8018 (tp40) cc_final: 0.7683 (tp-100) REVERT: W 28 ARG cc_start: 0.7926 (tpp-160) cc_final: 0.7701 (mmm-85) REVERT: W 30 VAL cc_start: 0.8629 (p) cc_final: 0.8322 (m) REVERT: W 68 LYS cc_start: 0.8482 (mtmm) cc_final: 0.8200 (mtpp) REVERT: W 69 TYR cc_start: 0.8107 (m-80) cc_final: 0.7601 (m-80) REVERT: W 76 ILE cc_start: 0.8604 (mt) cc_final: 0.8388 (mp) REVERT: W 83 GLU cc_start: 0.7467 (mt-10) cc_final: 0.7164 (mt-10) REVERT: W 85 ILE cc_start: 0.8657 (OUTLIER) cc_final: 0.8215 (tp) REVERT: W 96 VAL cc_start: 0.8391 (m) cc_final: 0.8186 (p) REVERT: W 110 LEU cc_start: 0.8202 (mp) cc_final: 0.7943 (tp) REVERT: W 118 LYS cc_start: 0.8453 (tptm) cc_final: 0.7708 (tptm) REVERT: W 163 VAL cc_start: 0.8630 (t) cc_final: 0.8327 (m) REVERT: W 183 ARG cc_start: 0.7669 (tpp80) cc_final: 0.6976 (tpp80) REVERT: W 191 LYS cc_start: 0.8552 (mtpt) cc_final: 0.7787 (mtpt) REVERT: W 195 GLU cc_start: 0.7510 (mm-30) cc_final: 0.7215 (mm-30) REVERT: W 208 ILE cc_start: 0.8701 (pt) cc_final: 0.8193 (mt) REVERT: W 214 GLU cc_start: 0.7668 (pt0) cc_final: 0.7267 (pp20) REVERT: W 223 PHE cc_start: 0.8501 (t80) cc_final: 0.7976 (t80) REVERT: W 224 GLU cc_start: 0.7669 (mm-30) cc_final: 0.7375 (tp30) REVERT: W 253 GLU cc_start: 0.7920 (mp0) cc_final: 0.7434 (mp0) REVERT: W 255 PHE cc_start: 0.8239 (p90) cc_final: 0.7671 (p90) REVERT: W 260 THR cc_start: 0.8642 (m) cc_final: 0.8269 (t) REVERT: W 261 LEU cc_start: 0.8838 (OUTLIER) cc_final: 0.8614 (mm) REVERT: W 275 HIS cc_start: 0.8259 (p90) cc_final: 0.8039 (p90) REVERT: W 276 GLU cc_start: 0.8020 (tt0) cc_final: 0.7742 (tt0) REVERT: W 280 ASN cc_start: 0.8361 (m-40) cc_final: 0.8036 (m110) REVERT: W 281 SER cc_start: 0.8114 (t) cc_final: 0.7448 (p) REVERT: W 282 ILE cc_start: 0.8106 (mt) cc_final: 0.7453 (tp) REVERT: W 290 ARG cc_start: 0.8300 (mtt90) cc_final: 0.7846 (mmt90) REVERT: W 291 LYS cc_start: 0.8845 (tttm) cc_final: 0.8618 (mmtt) REVERT: W 293 LEU cc_start: 0.7951 (mt) cc_final: 0.7606 (mt) REVERT: W 305 MET cc_start: 0.7885 (mmm) cc_final: 0.7642 (mmm) REVERT: W 314 GLN cc_start: 0.7873 (tm-30) cc_final: 0.7518 (tm-30) REVERT: W 316 GLU cc_start: 0.7759 (tp30) cc_final: 0.7313 (mt-10) REVERT: W 317 ILE cc_start: 0.8460 (mt) cc_final: 0.8125 (mm) REVERT: W 335 ARG cc_start: 0.6927 (mtm-85) cc_final: 0.6501 (mtm-85) REVERT: W 336 LYS cc_start: 0.8038 (tttp) cc_final: 0.7669 (tttp) REVERT: W 372 ARG cc_start: 0.7970 (mtt90) cc_final: 0.7685 (mtt180) outliers start: 132 outliers final: 69 residues processed: 1475 average time/residue: 0.4450 time to fit residues: 982.7715 Evaluate side-chains 1512 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 92 poor density : 1420 time to evaluate : 2.855 ------------------------------------------------------------------------------- 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 A residue 529 VAL 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 539 HIS Chi-restraints excluded: chain J residue 9 VAL 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 239 SER Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 57 GLU Chi-restraints excluded: chain L residue 87 HIS Chi-restraints excluded: chain L residue 94 LEU Chi-restraints excluded: chain L residue 261 LEU Chi-restraints excluded: chain L residue 320 LEU 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 66 THR Chi-restraints excluded: chain M residue 116 ARG 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 237 GLU Chi-restraints excluded: chain M residue 324 THR Chi-restraints excluded: chain M residue 358 THR 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 139 VAL 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 219 VAL Chi-restraints excluded: chain N residue 248 ILE Chi-restraints excluded: chain N residue 267 ILE Chi-restraints excluded: chain N residue 349 LEU Chi-restraints excluded: chain R residue 39 ARG Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 107 GLU Chi-restraints excluded: chain R residue 142 LEU Chi-restraints excluded: chain R residue 165 ILE Chi-restraints excluded: chain R residue 180 LEU Chi-restraints excluded: chain R residue 206 ARG Chi-restraints excluded: chain R residue 238 LYS Chi-restraints excluded: chain R residue 286 ASP Chi-restraints excluded: chain R residue 320 LEU Chi-restraints excluded: chain R residue 325 MET Chi-restraints excluded: chain R residue 349 LEU Chi-restraints excluded: chain R residue 370 VAL Chi-restraints excluded: chain S residue 92 ASN Chi-restraints excluded: chain S residue 124 PHE Chi-restraints excluded: chain S residue 142 LEU 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 260 THR Chi-restraints excluded: chain S residue 320 LEU 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 17 VAL Chi-restraints excluded: chain U residue 67 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 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 85 ILE Chi-restraints excluded: chain W residue 123 MET Chi-restraints excluded: chain W residue 151 ILE 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 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 234 optimal weight: 4.9990 chunk 208 optimal weight: 4.9990 chunk 21 optimal weight: 6.9990 chunk 102 optimal weight: 3.9990 chunk 98 optimal weight: 2.9990 chunk 101 optimal weight: 1.9990 chunk 204 optimal weight: 0.8980 chunk 248 optimal weight: 0.7980 chunk 257 optimal weight: 0.7980 chunk 70 optimal weight: 2.9990 chunk 335 optimal weight: 0.7980 overall best weight: 1.0582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 615 GLN ** J 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 88 HIS ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 173 HIS ** N 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 173 HIS S 59 GLN ** S 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 12 ASN ** W 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3654 r_free = 0.3654 target = 0.118994 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3405 r_free = 0.3405 target = 0.102009 restraints weight = 56663.959| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3456 r_free = 0.3456 target = 0.105343 restraints weight = 26464.002| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3486 r_free = 0.3486 target = 0.107422 restraints weight = 15085.887| |-----------------------------------------------------------------------------| r_work (final): 0.3480 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7358 moved from start: 0.4815 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.088 28924 Z= 0.161 Angle : 0.731 13.760 39240 Z= 0.350 Chirality : 0.047 0.206 4380 Planarity : 0.004 0.052 5032 Dihedral : 6.665 104.436 4016 Min Nonbonded Distance : 1.837 Molprobity Statistics. All-atom Clashscore : 12.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.34 % Favored : 95.66 % Rotamer: Outliers : 4.61 % Allowed : 23.14 % Favored : 72.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.70 (0.14), residues: 3568 helix: -0.30 (0.13), residues: 1512 sheet: -0.91 (0.24), residues: 456 loop : -0.28 (0.17), residues: 1600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.087 0.002 TRP R 340 HIS 0.010 0.001 HIS R 101 PHE 0.020 0.001 PHE L 255 TYR 0.037 0.002 TYR R 279 ARG 0.010 0.001 ARG J 95 Details of bonding type rmsd hydrogen bonds : bond 0.03254 ( 1120) hydrogen bonds : angle 5.17553 ( 2940) covalent geometry : bond 0.00354 (28924) covalent geometry : angle 0.73063 (39240) *********************** 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 1595 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 139 poor density : 1456 time to evaluate : 3.231 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 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: 0.7798 (ptp) cc_final: 0.7402 (ptp) REVERT: B 606 LEU cc_start: 0.8224 (tp) cc_final: 0.7963 (tp) REVERT: B 612 HIS cc_start: 0.8370 (m-70) cc_final: 0.7927 (m90) REVERT: B 615 GLN cc_start: 0.7368 (mp10) cc_final: 0.6347 (mp10) REVERT: B 619 LEU cc_start: 0.8255 (mt) cc_final: 0.7949 (mt) REVERT: A 543 ARG cc_start: 0.7789 (ttt-90) cc_final: 0.7263 (ttt90) REVERT: A 547 LEU cc_start: 0.7858 (OUTLIER) cc_final: 0.7576 (mp) REVERT: A 566 ARG cc_start: 0.7277 (OUTLIER) cc_final: 0.7024 (pmt-80) REVERT: A 612 HIS cc_start: 0.8363 (m-70) cc_final: 0.8058 (m90) REVERT: A 621 GLU cc_start: 0.7904 (tt0) cc_final: 0.7658 (tt0) REVERT: C 526 LEU cc_start: 0.8347 (mt) cc_final: 0.8105 (mt) REVERT: C 538 MET cc_start: 0.5115 (ppp) cc_final: 0.4659 (ppp) REVERT: C 615 GLN cc_start: 0.7048 (mp10) cc_final: 0.6445 (mp10) REVERT: C 643 LEU cc_start: 0.7521 (mt) cc_final: 0.7229 (mt) REVERT: C 647 LEU cc_start: 0.8203 (mm) cc_final: 0.7844 (mm) REVERT: I 538 MET cc_start: 0.5594 (OUTLIER) cc_final: 0.5111 (ppp) REVERT: I 539 HIS cc_start: 0.6034 (OUTLIER) cc_final: 0.5400 (m90) REVERT: I 615 GLN cc_start: 0.7540 (mp10) cc_final: 0.7265 (mp10) REVERT: I 646 VAL cc_start: 0.8527 (t) cc_final: 0.8323 (p) REVERT: I 647 LEU cc_start: 0.8402 (mm) cc_final: 0.8094 (mm) REVERT: I 657 ARG cc_start: 0.7435 (mmm-85) cc_final: 0.6795 (mmm-85) REVERT: J 31 PHE cc_start: 0.8085 (p90) cc_final: 0.7827 (p90) REVERT: J 44 MET cc_start: 0.7379 (mmp) cc_final: 0.7056 (mmm) REVERT: J 61 LYS cc_start: 0.8673 (mtpp) cc_final: 0.8273 (mtpp) REVERT: J 62 ARG cc_start: 0.8477 (ptp90) cc_final: 0.8103 (ptp-170) REVERT: J 78 ASN cc_start: 0.7383 (t0) cc_final: 0.6853 (t0) REVERT: J 92 ASN cc_start: 0.8105 (m110) cc_final: 0.7732 (t0) REVERT: J 107 GLU cc_start: 0.7493 (OUTLIER) cc_final: 0.5718 (pt0) REVERT: J 116 ARG cc_start: 0.8050 (mtp180) cc_final: 0.6912 (mmm-85) REVERT: J 117 GLU cc_start: 0.7577 (mt-10) cc_final: 0.7268 (mm-30) REVERT: J 121 GLN cc_start: 0.8186 (tm-30) cc_final: 0.7823 (tm-30) REVERT: J 122 ILE cc_start: 0.8485 (OUTLIER) cc_final: 0.7990 (tp) REVERT: J 136 ILE cc_start: 0.8792 (mp) cc_final: 0.8441 (tp) REVERT: J 165 ILE cc_start: 0.8459 (OUTLIER) cc_final: 0.8130 (mt) REVERT: J 166 TYR cc_start: 0.7953 (t80) cc_final: 0.7386 (t80) REVERT: J 183 ARG cc_start: 0.7495 (ttm110) cc_final: 0.6816 (tpp80) REVERT: J 187 ASP cc_start: 0.7179 (m-30) cc_final: 0.6735 (m-30) REVERT: J 191 LYS cc_start: 0.8268 (OUTLIER) cc_final: 0.7994 (ttpt) REVERT: J 199 SER cc_start: 0.8363 (t) cc_final: 0.8045 (p) REVERT: J 213 LYS cc_start: 0.8303 (ttpt) cc_final: 0.8035 (ttpt) REVERT: J 221 LEU cc_start: 0.8621 (tp) cc_final: 0.8279 (tt) REVERT: J 222 ASP cc_start: 0.7948 (t0) cc_final: 0.7239 (t0) REVERT: J 225 ASN cc_start: 0.7653 (m-40) cc_final: 0.7016 (m-40) REVERT: J 226 GLU cc_start: 0.7022 (OUTLIER) cc_final: 0.6130 (tm-30) REVERT: J 238 LYS cc_start: 0.8423 (mmmm) cc_final: 0.8087 (mtmm) REVERT: J 253 GLU cc_start: 0.7597 (mp0) cc_final: 0.7232 (mp0) REVERT: J 254 ARG cc_start: 0.8092 (ttp-170) cc_final: 0.7529 (ptm160) REVERT: J 279 TYR cc_start: 0.8083 (t80) cc_final: 0.7256 (t80) REVERT: J 283 MET cc_start: 0.7239 (mmp) cc_final: 0.6885 (mmm) REVERT: J 284 LYS cc_start: 0.8537 (mttm) cc_final: 0.8053 (mmtt) REVERT: J 286 ASP cc_start: 0.7076 (t0) cc_final: 0.6828 (t0) REVERT: J 289 ILE cc_start: 0.8054 (mp) cc_final: 0.7595 (mp) REVERT: J 290 ARG cc_start: 0.7741 (mtt90) cc_final: 0.7442 (mtt-85) REVERT: J 291 LYS cc_start: 0.8372 (tttm) cc_final: 0.7860 (mmtt) REVERT: J 292 ASP cc_start: 0.7631 (m-30) cc_final: 0.7361 (m-30) REVERT: J 294 TYR cc_start: 0.8074 (m-10) cc_final: 0.7760 (m-80) REVERT: J 313 MET cc_start: 0.7970 (mmm) cc_final: 0.7533 (mmm) REVERT: J 315 LYS cc_start: 0.8825 (ptmm) cc_final: 0.8542 (ptmm) REVERT: J 316 GLU cc_start: 0.7985 (tp30) cc_final: 0.7589 (tp30) REVERT: J 323 SER cc_start: 0.7847 (p) cc_final: 0.7612 (m) REVERT: J 326 LYS cc_start: 0.8417 (mmtm) cc_final: 0.8216 (mmtm) REVERT: J 328 LYS cc_start: 0.7551 (mmtt) cc_final: 0.7170 (mmtt) REVERT: J 339 VAL cc_start: 0.8706 (t) cc_final: 0.8320 (m) REVERT: J 346 LEU cc_start: 0.8797 (tp) cc_final: 0.8571 (tp) REVERT: L 33 SER cc_start: 0.8580 (t) cc_final: 0.8339 (t) REVERT: L 34 ILE cc_start: 0.8532 (mt) cc_final: 0.7919 (tp) REVERT: L 39 ARG cc_start: 0.7352 (OUTLIER) cc_final: 0.6834 (ptp90) REVERT: L 61 LYS cc_start: 0.8159 (mtpp) cc_final: 0.7796 (mtpp) REVERT: L 76 ILE cc_start: 0.8569 (mt) cc_final: 0.7943 (mm) REVERT: L 79 TRP cc_start: 0.8685 (m100) cc_final: 0.8202 (m100) REVERT: L 82 MET cc_start: 0.7802 (tpt) cc_final: 0.7388 (tpt) REVERT: L 83 GLU cc_start: 0.7924 (mt-10) cc_final: 0.7506 (mt-10) REVERT: L 84 LYS cc_start: 0.8397 (ttmm) cc_final: 0.8046 (mtpp) REVERT: L 87 HIS cc_start: 0.8304 (t70) cc_final: 0.8081 (t-90) REVERT: L 88 HIS cc_start: 0.8517 (t70) cc_final: 0.8132 (t-90) REVERT: L 91 TYR cc_start: 0.7928 (m-80) cc_final: 0.7692 (m-80) REVERT: L 92 ASN cc_start: 0.7658 (m110) cc_final: 0.7153 (m110) REVERT: L 100 GLU cc_start: 0.7859 (mp0) cc_final: 0.7465 (mp0) REVERT: L 113 LYS cc_start: 0.8252 (mttm) cc_final: 0.7912 (mmmm) REVERT: L 119 MET cc_start: 0.7666 (ttm) cc_final: 0.7200 (ttp) REVERT: L 162 ASN cc_start: 0.7462 (m-40) cc_final: 0.7046 (m-40) REVERT: L 166 TYR cc_start: 0.7372 (t80) cc_final: 0.7003 (t80) REVERT: L 176 MET cc_start: 0.6642 (mtp) cc_final: 0.6219 (mtp) REVERT: L 183 ARG cc_start: 0.7628 (ttm-80) cc_final: 0.7416 (ttm-80) REVERT: L 191 LYS cc_start: 0.8469 (mtpt) cc_final: 0.8191 (mtpp) REVERT: L 192 ILE cc_start: 0.8738 (pt) cc_final: 0.8413 (tp) REVERT: L 196 ARG cc_start: 0.7877 (mtp85) cc_final: 0.7573 (ttm110) REVERT: L 207 GLU cc_start: 0.7671 (tp30) cc_final: 0.7338 (tp30) REVERT: L 209 VAL cc_start: 0.8183 (t) cc_final: 0.7903 (p) REVERT: L 211 ASP cc_start: 0.7864 (m-30) cc_final: 0.7414 (m-30) REVERT: L 227 MET cc_start: 0.8141 (mmm) cc_final: 0.7833 (mmm) REVERT: L 236 LEU cc_start: 0.7337 (tp) cc_final: 0.6927 (tp) REVERT: L 238 LYS cc_start: 0.8446 (mttp) cc_final: 0.8115 (mttm) REVERT: L 254 ARG cc_start: 0.7944 (ttp-110) cc_final: 0.7669 (ttp-110) REVERT: L 259 GLU cc_start: 0.7318 (mm-30) cc_final: 0.7102 (mm-30) REVERT: L 263 GLN cc_start: 0.8050 (mp10) cc_final: 0.7249 (mp10) REVERT: L 276 GLU cc_start: 0.7451 (tt0) cc_final: 0.6936 (tt0) REVERT: L 280 ASN cc_start: 0.8316 (m-40) cc_final: 0.7781 (m-40) REVERT: L 283 MET cc_start: 0.7430 (mmm) cc_final: 0.6917 (mmm) REVERT: L 289 ILE cc_start: 0.8482 (mt) cc_final: 0.7916 (tp) REVERT: L 291 LYS cc_start: 0.8717 (tttm) cc_final: 0.8380 (tttp) REVERT: L 312 ARG cc_start: 0.8077 (tpt170) cc_final: 0.7310 (ttt-90) REVERT: L 314 GLN cc_start: 0.8249 (tt0) cc_final: 0.7916 (tt0) REVERT: L 316 GLU cc_start: 0.7694 (tp30) cc_final: 0.7437 (tp30) REVERT: L 328 LYS cc_start: 0.8084 (mmtt) cc_final: 0.7637 (mtpp) REVERT: L 335 ARG cc_start: 0.8332 (mtm-85) cc_final: 0.8105 (mtm-85) REVERT: L 337 TYR cc_start: 0.7927 (m-10) cc_final: 0.7605 (m-10) REVERT: L 340 TRP cc_start: 0.8071 (t60) cc_final: 0.7411 (t60) REVERT: L 359 LYS cc_start: 0.8106 (ttmm) cc_final: 0.7637 (ttmm) REVERT: L 368 SER cc_start: 0.8732 (OUTLIER) cc_final: 0.8094 (t) REVERT: L 373 LYS cc_start: 0.7783 (mmtm) cc_final: 0.7522 (mmtt) REVERT: M 17 VAL cc_start: 0.8833 (OUTLIER) cc_final: 0.8530 (p) REVERT: M 34 ILE cc_start: 0.8523 (mt) cc_final: 0.8302 (mp) REVERT: M 37 ARG cc_start: 0.8318 (mmt90) cc_final: 0.7666 (mpt180) REVERT: M 39 ARG cc_start: 0.7546 (ptm-80) cc_final: 0.7078 (ttp80) REVERT: M 44 MET cc_start: 0.7579 (mmm) cc_final: 0.7321 (mmm) REVERT: M 50 LYS cc_start: 0.8114 (tptt) cc_final: 0.7798 (tptt) REVERT: M 54 VAL cc_start: 0.8446 (m) cc_final: 0.8066 (p) REVERT: M 61 LYS cc_start: 0.8548 (mtpp) cc_final: 0.8167 (mtmm) REVERT: M 62 ARG cc_start: 0.8218 (ttp-110) cc_final: 0.7937 (ptp-170) REVERT: M 66 THR cc_start: 0.8270 (OUTLIER) cc_final: 0.8022 (t) REVERT: M 67 LEU cc_start: 0.8194 (mt) cc_final: 0.7786 (mm) REVERT: M 68 LYS cc_start: 0.8076 (ptpp) cc_final: 0.7835 (ptpp) REVERT: M 76 ILE cc_start: 0.8261 (mt) cc_final: 0.7581 (tp) REVERT: M 78 ASN cc_start: 0.8285 (p0) cc_final: 0.7944 (p0) REVERT: M 79 TRP cc_start: 0.8094 (m100) cc_final: 0.7050 (m100) REVERT: M 82 MET cc_start: 0.7772 (tpt) cc_final: 0.7200 (tpp) REVERT: M 85 ILE cc_start: 0.8803 (tt) cc_final: 0.8509 (tp) REVERT: M 99 GLU cc_start: 0.7408 (mp0) cc_final: 0.7159 (mp0) REVERT: M 100 GLU cc_start: 0.6877 (tm-30) cc_final: 0.6048 (tm-30) REVERT: M 101 HIS cc_start: 0.8166 (m90) cc_final: 0.7705 (m90) REVERT: M 105 LEU cc_start: 0.8428 (mt) cc_final: 0.8042 (mm) REVERT: M 125 GLU cc_start: 0.6931 (mp0) cc_final: 0.6613 (mp0) REVERT: M 128 ASN cc_start: 0.7613 (m-40) cc_final: 0.6637 (m-40) REVERT: M 177 ARG cc_start: 0.8591 (ttt180) cc_final: 0.8366 (ttt180) REVERT: M 187 ASP cc_start: 0.7727 (m-30) cc_final: 0.7509 (m-30) REVERT: M 198 TYR cc_start: 0.8031 (m-80) cc_final: 0.7783 (m-80) REVERT: M 199 SER cc_start: 0.8730 (t) cc_final: 0.8405 (p) REVERT: M 214 GLU cc_start: 0.7740 (pt0) cc_final: 0.7472 (mt-10) REVERT: M 224 GLU cc_start: 0.7779 (mm-30) cc_final: 0.7441 (mm-30) REVERT: M 252 ASN cc_start: 0.8237 (p0) cc_final: 0.7911 (p0) REVERT: M 276 GLU cc_start: 0.7962 (tt0) cc_final: 0.7683 (tt0) REVERT: M 280 ASN cc_start: 0.7614 (m110) cc_final: 0.7335 (m110) REVERT: M 283 MET cc_start: 0.7671 (mmm) cc_final: 0.7286 (mmm) REVERT: M 284 LYS cc_start: 0.8244 (mttm) cc_final: 0.7941 (ttmt) REVERT: M 288 ASP cc_start: 0.7375 (t0) cc_final: 0.6993 (t0) REVERT: M 290 ARG cc_start: 0.8096 (mtt180) cc_final: 0.7574 (mtt90) REVERT: M 297 ASN cc_start: 0.7865 (m-40) cc_final: 0.7458 (m-40) REVERT: M 305 MET cc_start: 0.7706 (mmm) cc_final: 0.7193 (mmm) REVERT: M 328 LYS cc_start: 0.7753 (mmtt) cc_final: 0.7330 (mmtp) REVERT: M 335 ARG cc_start: 0.7878 (mtm-85) cc_final: 0.7458 (mtm-85) REVERT: M 346 LEU cc_start: 0.8446 (tp) cc_final: 0.8071 (tt) REVERT: M 352 PHE cc_start: 0.7173 (t80) cc_final: 0.6873 (t80) REVERT: M 356 TRP cc_start: 0.7346 (m100) cc_final: 0.7064 (m100) REVERT: M 363 ASP cc_start: 0.7551 (p0) cc_final: 0.6735 (p0) REVERT: M 364 GLU cc_start: 0.7978 (pm20) cc_final: 0.7505 (pm20) REVERT: N 9 VAL cc_start: 0.7886 (m) cc_final: 0.7633 (p) REVERT: N 18 LYS cc_start: 0.7658 (mtmm) cc_final: 0.7415 (mtmm) REVERT: N 31 PHE cc_start: 0.7673 (p90) cc_final: 0.7286 (p90) REVERT: N 34 ILE cc_start: 0.8422 (mt) cc_final: 0.8192 (tp) REVERT: N 57 GLU cc_start: 0.7733 (pt0) cc_final: 0.7469 (pt0) REVERT: N 66 THR cc_start: 0.8081 (OUTLIER) cc_final: 0.7666 (p) REVERT: N 69 TYR cc_start: 0.8681 (m-80) cc_final: 0.8338 (m-80) REVERT: N 78 ASN cc_start: 0.8161 (t0) cc_final: 0.7809 (t0) REVERT: N 84 LYS cc_start: 0.8651 (ttmm) cc_final: 0.8424 (ttmt) REVERT: N 92 ASN cc_start: 0.6876 (m110) cc_final: 0.6499 (m110) REVERT: N 93 GLU cc_start: 0.7216 (pt0) cc_final: 0.6436 (pt0) REVERT: N 100 GLU cc_start: 0.7333 (tm-30) cc_final: 0.6925 (tm-30) REVERT: N 105 LEU cc_start: 0.8557 (mt) cc_final: 0.8185 (mt) REVERT: N 111 ASN cc_start: 0.7903 (p0) cc_final: 0.7448 (p0) REVERT: N 117 GLU cc_start: 0.7994 (mt-10) cc_final: 0.7582 (mt-10) REVERT: N 121 GLN cc_start: 0.7763 (tm-30) cc_final: 0.7302 (tm-30) REVERT: N 123 MET cc_start: 0.7780 (tpt) cc_final: 0.7228 (tpt) REVERT: N 139 VAL cc_start: 0.8388 (OUTLIER) cc_final: 0.8169 (p) REVERT: N 154 ASP cc_start: 0.8243 (t0) cc_final: 0.8029 (t0) REVERT: N 167 GLU cc_start: 0.7471 (pt0) cc_final: 0.7018 (pt0) REVERT: N 169 TYR cc_start: 0.7337 (m-80) cc_final: 0.7029 (m-80) REVERT: N 175 ILE cc_start: 0.8886 (mt) cc_final: 0.8464 (tt) REVERT: N 183 ARG cc_start: 0.7495 (mmm-85) cc_final: 0.7089 (mmm-85) REVERT: N 191 LYS cc_start: 0.8318 (mtpt) cc_final: 0.7528 (mtpt) REVERT: N 195 GLU cc_start: 0.7435 (mm-30) cc_final: 0.7110 (mm-30) REVERT: N 207 GLU cc_start: 0.7398 (tp30) cc_final: 0.6691 (tp30) REVERT: N 211 ASP cc_start: 0.7637 (m-30) cc_final: 0.6686 (m-30) REVERT: N 213 LYS cc_start: 0.8572 (ttpt) cc_final: 0.8173 (ttpt) REVERT: N 226 GLU cc_start: 0.7378 (OUTLIER) cc_final: 0.6788 (tm-30) REVERT: N 229 THR cc_start: 0.8323 (m) cc_final: 0.8025 (p) REVERT: N 253 GLU cc_start: 0.7712 (mp0) cc_final: 0.7511 (mp0) REVERT: N 261 LEU cc_start: 0.8544 (mt) cc_final: 0.8306 (mp) REVERT: N 263 GLN cc_start: 0.7910 (mp10) cc_final: 0.6927 (mt0) REVERT: N 266 PHE cc_start: 0.8148 (m-10) cc_final: 0.7812 (m-10) REVERT: N 275 HIS cc_start: 0.8241 (p90) cc_final: 0.8007 (p90) REVERT: N 276 GLU cc_start: 0.7677 (tt0) cc_final: 0.7203 (tt0) REVERT: N 292 ASP cc_start: 0.8198 (m-30) cc_final: 0.7506 (m-30) REVERT: N 296 ASN cc_start: 0.8238 (m-40) cc_final: 0.7961 (m110) REVERT: N 312 ARG cc_start: 0.8008 (tpt-90) cc_final: 0.7589 (tpp80) REVERT: N 316 GLU cc_start: 0.7883 (tp30) cc_final: 0.6730 (tp30) REVERT: N 334 GLU cc_start: 0.8097 (mp0) cc_final: 0.7652 (mp0) REVERT: N 335 ARG cc_start: 0.7953 (mtm-85) cc_final: 0.7609 (mtm-85) REVERT: N 338 SER cc_start: 0.8308 (p) cc_final: 0.8013 (m) REVERT: N 345 ILE cc_start: 0.8851 (tt) cc_final: 0.8603 (tt) REVERT: N 349 LEU cc_start: 0.8436 (OUTLIER) cc_final: 0.8037 (mt) REVERT: N 358 THR cc_start: 0.7945 (p) cc_final: 0.7324 (t) REVERT: N 361 GLU cc_start: 0.7898 (pt0) cc_final: 0.7503 (pt0) REVERT: R 11 ASP cc_start: 0.7543 (t0) cc_final: 0.7287 (t0) REVERT: R 50 LYS cc_start: 0.8389 (tptt) cc_final: 0.7826 (tptt) REVERT: R 62 ARG cc_start: 0.8259 (ptt180) cc_final: 0.8008 (ptt-90) REVERT: R 69 TYR cc_start: 0.7703 (m-80) cc_final: 0.7421 (m-10) REVERT: R 92 ASN cc_start: 0.7976 (m110) cc_final: 0.7519 (m110) REVERT: R 105 LEU cc_start: 0.8266 (mt) cc_final: 0.7884 (mm) REVERT: R 115 ASN cc_start: 0.7941 (t0) cc_final: 0.7531 (t0) REVERT: R 121 GLN cc_start: 0.8099 (tm-30) cc_final: 0.7607 (tm-30) REVERT: R 136 ILE cc_start: 0.8541 (mp) cc_final: 0.8077 (mt) REVERT: R 155 SER cc_start: 0.6260 (t) cc_final: 0.6060 (p) REVERT: R 176 MET cc_start: 0.6661 (mtp) cc_final: 0.6402 (mtp) REVERT: R 183 ARG cc_start: 0.7575 (OUTLIER) cc_final: 0.7304 (mtt180) REVERT: R 191 LYS cc_start: 0.8521 (mtpt) cc_final: 0.8232 (mtpt) REVERT: R 198 TYR cc_start: 0.7753 (m-80) cc_final: 0.7407 (m-80) REVERT: R 206 ARG cc_start: 0.7731 (OUTLIER) cc_final: 0.7434 (ttp-110) REVERT: R 210 ARG cc_start: 0.8471 (ttp-110) cc_final: 0.8091 (tmm-80) REVERT: R 218 TYR cc_start: 0.7745 (p90) cc_final: 0.7488 (p90) REVERT: R 223 PHE cc_start: 0.8116 (t80) cc_final: 0.7698 (t80) REVERT: R 224 GLU cc_start: 0.7808 (mm-30) cc_final: 0.7382 (mm-30) REVERT: R 225 ASN cc_start: 0.8728 (t0) cc_final: 0.8481 (t0) REVERT: R 226 GLU cc_start: 0.7552 (tm-30) cc_final: 0.7064 (tm-30) REVERT: R 238 LYS cc_start: 0.8015 (OUTLIER) cc_final: 0.7475 (mtmt) REVERT: R 241 GLU cc_start: 0.7592 (pm20) cc_final: 0.7246 (pm20) REVERT: R 254 ARG cc_start: 0.8218 (ttp80) cc_final: 0.7939 (mtp180) REVERT: R 255 PHE cc_start: 0.6635 (p90) cc_final: 0.5963 (p90) REVERT: R 265 SER cc_start: 0.8446 (p) cc_final: 0.8197 (p) REVERT: R 275 HIS cc_start: 0.8485 (p90) cc_final: 0.8282 (p-80) REVERT: R 281 SER cc_start: 0.8629 (t) cc_final: 0.8399 (p) REVERT: R 292 ASP cc_start: 0.7849 (m-30) cc_final: 0.7574 (m-30) REVERT: R 297 ASN cc_start: 0.6979 (m-40) cc_final: 0.6555 (m-40) REVERT: R 315 LYS cc_start: 0.8611 (tmmt) cc_final: 0.8314 (ptmm) REVERT: R 330 ILE cc_start: 0.8274 (mm) cc_final: 0.7826 (tt) REVERT: R 353 GLN cc_start: 0.7530 (mp10) cc_final: 0.7145 (mp10) REVERT: R 361 GLU cc_start: 0.7955 (pt0) cc_final: 0.7694 (pt0) REVERT: S 16 LEU cc_start: 0.7884 (mp) cc_final: 0.7616 (tt) REVERT: S 24 ASP cc_start: 0.7247 (t0) cc_final: 0.6784 (t0) REVERT: S 31 PHE cc_start: 0.7838 (p90) cc_final: 0.7533 (p90) REVERT: S 33 SER cc_start: 0.8585 (t) cc_final: 0.8107 (p) REVERT: S 61 LYS cc_start: 0.8309 (mtpp) cc_final: 0.8037 (mtpp) REVERT: S 78 ASN cc_start: 0.7720 (t0) cc_final: 0.6892 (t0) REVERT: S 81 ASP cc_start: 0.7658 (m-30) cc_final: 0.7102 (m-30) REVERT: S 83 GLU cc_start: 0.8002 (mt-10) cc_final: 0.7464 (mt-10) REVERT: S 85 ILE cc_start: 0.8792 (tt) cc_final: 0.8147 (pt) REVERT: S 91 TYR cc_start: 0.8239 (m-80) cc_final: 0.7759 (m-80) REVERT: S 99 GLU cc_start: 0.7229 (mp0) cc_final: 0.6954 (mp0) REVERT: S 113 LYS cc_start: 0.8183 (mttm) cc_final: 0.7616 (mttm) REVERT: S 116 ARG cc_start: 0.7179 (OUTLIER) cc_final: 0.6623 (ttm110) REVERT: S 125 GLU cc_start: 0.6872 (mp0) cc_final: 0.5914 (mp0) REVERT: S 143 TYR cc_start: 0.8121 (m-80) cc_final: 0.7829 (m-80) REVERT: S 151 ILE cc_start: 0.8426 (OUTLIER) cc_final: 0.8174 (pt) REVERT: S 169 TYR cc_start: 0.7836 (m-80) cc_final: 0.7366 (m-80) REVERT: S 177 ARG cc_start: 0.7794 (ttt180) cc_final: 0.7454 (ttt180) REVERT: S 183 ARG cc_start: 0.7762 (ttm170) cc_final: 0.7480 (mmm-85) REVERT: S 184 ASP cc_start: 0.7508 (m-30) cc_final: 0.7262 (m-30) REVERT: S 196 ARG cc_start: 0.7764 (mtt180) cc_final: 0.7467 (mtt180) REVERT: S 207 GLU cc_start: 0.6989 (tp30) cc_final: 0.6653 (tp30) REVERT: S 214 GLU cc_start: 0.7780 (pt0) cc_final: 0.7370 (pt0) REVERT: S 225 ASN cc_start: 0.8324 (t0) cc_final: 0.7805 (t0) REVERT: S 226 GLU cc_start: 0.7377 (tm-30) cc_final: 0.7136 (tm-30) REVERT: S 227 MET cc_start: 0.7476 (tmm) cc_final: 0.7248 (tmm) REVERT: S 255 PHE cc_start: 0.8179 (p90) cc_final: 0.7378 (p90) REVERT: S 263 GLN cc_start: 0.8196 (mm-40) cc_final: 0.7762 (mt0) REVERT: S 284 LYS cc_start: 0.8342 (ttmm) cc_final: 0.7997 (ttmm) REVERT: S 286 ASP cc_start: 0.6997 (m-30) cc_final: 0.6585 (m-30) REVERT: S 288 ASP cc_start: 0.7223 (t0) cc_final: 0.6818 (t0) REVERT: S 290 ARG cc_start: 0.8486 (mtt-85) cc_final: 0.8094 (mmt90) REVERT: S 292 ASP cc_start: 0.7691 (m-30) cc_final: 0.7445 (m-30) REVERT: S 296 ASN cc_start: 0.8322 (m-40) cc_final: 0.7984 (m-40) REVERT: S 297 ASN cc_start: 0.7421 (m-40) cc_final: 0.7081 (m-40) REVERT: S 337 TYR cc_start: 0.7156 (m-10) cc_final: 0.6717 (m-80) REVERT: S 346 LEU cc_start: 0.8455 (tp) cc_final: 0.7891 (tt) REVERT: S 349 LEU cc_start: 0.8621 (OUTLIER) cc_final: 0.8268 (mt) REVERT: S 360 GLN cc_start: 0.7346 (pp30) cc_final: 0.7071 (pp30) REVERT: S 362 TYR cc_start: 0.7776 (t80) cc_final: 0.7429 (t80) REVERT: S 370 VAL cc_start: 0.8797 (m) cc_final: 0.8470 (p) REVERT: U 12 ASN cc_start: 0.7979 (m-40) cc_final: 0.7664 (m-40) REVERT: U 24 ASP cc_start: 0.7834 (m-30) cc_final: 0.7120 (m-30) REVERT: U 51 ASP cc_start: 0.8083 (p0) cc_final: 0.7792 (p0) REVERT: U 62 ARG cc_start: 0.8065 (ptt180) cc_final: 0.7692 (ptp90) REVERT: U 65 LEU cc_start: 0.8651 (OUTLIER) cc_final: 0.8444 (mm) REVERT: U 67 LEU cc_start: 0.7980 (OUTLIER) cc_final: 0.7656 (tp) REVERT: U 68 LYS cc_start: 0.8034 (ptpp) cc_final: 0.7380 (ttpp) REVERT: U 72 GLU cc_start: 0.7308 (pt0) cc_final: 0.7067 (pt0) REVERT: U 78 ASN cc_start: 0.6376 (t0) cc_final: 0.5930 (t0) REVERT: U 90 PHE cc_start: 0.8437 (m-80) cc_final: 0.8104 (m-80) REVERT: U 113 LYS cc_start: 0.8255 (mttm) cc_final: 0.7941 (mttt) REVERT: U 117 GLU cc_start: 0.7698 (mt-10) cc_final: 0.7277 (mt-10) REVERT: U 118 LYS cc_start: 0.8091 (tptm) cc_final: 0.7303 (tptm) REVERT: U 122 ILE cc_start: 0.8459 (tt) cc_final: 0.8182 (tt) REVERT: U 134 VAL cc_start: 0.8005 (t) cc_final: 0.7769 (m) REVERT: U 143 TYR cc_start: 0.8175 (m-80) cc_final: 0.7252 (m-80) REVERT: U 154 ASP cc_start: 0.7614 (t0) cc_final: 0.7163 (t0) REVERT: U 176 MET cc_start: 0.6765 (mtp) cc_final: 0.6279 (mtp) REVERT: U 184 ASP cc_start: 0.7773 (m-30) cc_final: 0.7486 (m-30) REVERT: U 189 LEU cc_start: 0.8829 (OUTLIER) cc_final: 0.8624 (tp) REVERT: U 191 LYS cc_start: 0.8538 (mtpt) cc_final: 0.8201 (tttp) REVERT: U 205 GLU cc_start: 0.7117 (mp0) cc_final: 0.6800 (mp0) REVERT: U 222 ASP cc_start: 0.7614 (t0) cc_final: 0.7374 (t0) REVERT: U 240 TYR cc_start: 0.8166 (t80) cc_final: 0.7764 (t80) REVERT: U 259 GLU cc_start: 0.8028 (mm-30) cc_final: 0.7499 (tp30) REVERT: U 265 SER cc_start: 0.8524 (p) cc_final: 0.8242 (p) REVERT: U 277 THR cc_start: 0.7777 (p) cc_final: 0.6939 (m) REVERT: U 284 LYS cc_start: 0.7964 (mttm) cc_final: 0.7721 (mttm) REVERT: U 309 ILE cc_start: 0.8461 (tp) cc_final: 0.8109 (tt) REVERT: U 315 LYS cc_start: 0.8115 (tmmt) cc_final: 0.7719 (tmmt) REVERT: U 326 LYS cc_start: 0.7959 (ptpp) cc_final: 0.7734 (ptpp) REVERT: U 340 TRP cc_start: 0.8005 (t60) cc_final: 0.7263 (t60) REVERT: U 349 LEU cc_start: 0.8458 (OUTLIER) cc_final: 0.8169 (mp) REVERT: U 356 TRP cc_start: 0.7033 (m100) cc_final: 0.6638 (m100) REVERT: U 359 LYS cc_start: 0.8151 (ttmm) cc_final: 0.7715 (ttmm) REVERT: W 28 ARG cc_start: 0.7934 (tpp-160) cc_final: 0.7700 (mmm-85) REVERT: W 47 MET cc_start: 0.5638 (mmm) cc_final: 0.5412 (mmm) REVERT: W 68 LYS cc_start: 0.8511 (mtmm) cc_final: 0.8197 (mtpp) REVERT: W 69 TYR cc_start: 0.8163 (m-80) cc_final: 0.7519 (m-80) REVERT: W 83 GLU cc_start: 0.7519 (mt-10) cc_final: 0.7207 (mt-10) REVERT: W 85 ILE cc_start: 0.8665 (tt) cc_final: 0.8206 (tp) REVERT: W 110 LEU cc_start: 0.8242 (mp) cc_final: 0.7992 (tp) REVERT: W 118 LYS cc_start: 0.8461 (tptm) cc_final: 0.7618 (tptm) REVERT: W 133 TYR cc_start: 0.6812 (t80) cc_final: 0.6421 (t80) REVERT: W 163 VAL cc_start: 0.8627 (t) cc_final: 0.8342 (m) REVERT: W 176 MET cc_start: 0.6860 (mtt) cc_final: 0.6167 (mtt) REVERT: W 183 ARG cc_start: 0.7651 (tpp80) cc_final: 0.7023 (tpp80) REVERT: W 191 LYS cc_start: 0.8565 (mtpt) cc_final: 0.7812 (mtpt) REVERT: W 195 GLU cc_start: 0.7489 (mm-30) cc_final: 0.7201 (mm-30) REVERT: W 196 ARG cc_start: 0.7767 (ttm170) cc_final: 0.7397 (ttm170) REVERT: W 215 LYS cc_start: 0.8431 (mmtt) cc_final: 0.8019 (mmtt) REVERT: W 223 PHE cc_start: 0.8436 (t80) cc_final: 0.8014 (t80) REVERT: W 224 GLU cc_start: 0.7668 (mm-30) cc_final: 0.7363 (mm-30) REVERT: W 227 MET cc_start: 0.7707 (ttt) cc_final: 0.7423 (ttp) REVERT: W 241 GLU cc_start: 0.7436 (pp20) cc_final: 0.7198 (pp20) REVERT: W 253 GLU cc_start: 0.7927 (mp0) cc_final: 0.7449 (mp0) REVERT: W 259 GLU cc_start: 0.8035 (mm-30) cc_final: 0.7668 (mm-30) REVERT: W 260 THR cc_start: 0.8638 (m) cc_final: 0.8266 (t) REVERT: W 261 LEU cc_start: 0.8837 (OUTLIER) cc_final: 0.8548 (mm) REVERT: W 275 HIS cc_start: 0.8339 (p90) cc_final: 0.8076 (p-80) REVERT: W 276 GLU cc_start: 0.8036 (tt0) cc_final: 0.7730 (tt0) REVERT: W 280 ASN cc_start: 0.8422 (m-40) cc_final: 0.8191 (m110) REVERT: W 281 SER cc_start: 0.8357 (t) cc_final: 0.7397 (m) REVERT: W 283 MET cc_start: 0.7660 (mmm) cc_final: 0.7179 (mmm) REVERT: W 284 LYS cc_start: 0.8189 (mttm) cc_final: 0.7847 (mttm) REVERT: W 290 ARG cc_start: 0.8300 (mtt90) cc_final: 0.7768 (mmt90) REVERT: W 291 LYS cc_start: 0.8823 (tttm) cc_final: 0.8573 (mmtt) REVERT: W 293 LEU cc_start: 0.7942 (mt) cc_final: 0.7597 (mt) REVERT: W 312 ARG cc_start: 0.7771 (tpt170) cc_final: 0.6891 (ttt180) REVERT: W 314 GLN cc_start: 0.7905 (tm-30) cc_final: 0.7563 (tm-30) REVERT: W 316 GLU cc_start: 0.7794 (tp30) cc_final: 0.7527 (tp30) REVERT: W 317 ILE cc_start: 0.8458 (mt) cc_final: 0.8213 (mm) REVERT: W 335 ARG cc_start: 0.6953 (mtm-85) cc_final: 0.6459 (mtm-85) REVERT: W 357 ILE cc_start: 0.7237 (mt) cc_final: 0.6977 (tt) REVERT: W 372 ARG cc_start: 0.7973 (mtt90) cc_final: 0.7773 (mtt180) outliers start: 139 outliers final: 82 residues processed: 1501 average time/residue: 0.4764 time to fit residues: 1076.9101 Evaluate side-chains 1537 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 110 poor density : 1427 time to evaluate : 2.975 ------------------------------------------------------------------------------- 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 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 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 538 MET Chi-restraints excluded: chain I residue 539 HIS Chi-restraints excluded: chain J residue 9 VAL Chi-restraints excluded: chain J residue 66 THR Chi-restraints excluded: chain J residue 72 GLU Chi-restraints excluded: chain J residue 107 GLU 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 239 SER Chi-restraints excluded: chain J residue 299 MET 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 89 THR Chi-restraints excluded: chain L residue 94 LEU Chi-restraints excluded: chain L residue 261 LEU 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 94 LEU Chi-restraints excluded: chain M residue 116 ARG 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 237 GLU Chi-restraints excluded: chain M residue 324 THR Chi-restraints excluded: chain M residue 358 THR 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 139 VAL 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 219 VAL Chi-restraints excluded: chain N residue 226 GLU Chi-restraints excluded: chain N residue 248 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 17 VAL Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 89 THR Chi-restraints excluded: chain R residue 107 GLU Chi-restraints excluded: chain R residue 142 LEU Chi-restraints excluded: chain R residue 148 THR Chi-restraints excluded: chain R residue 165 ILE Chi-restraints excluded: chain R residue 183 ARG Chi-restraints excluded: chain R residue 206 ARG Chi-restraints excluded: chain R residue 238 LYS Chi-restraints excluded: chain R residue 247 VAL Chi-restraints excluded: chain R residue 286 ASP Chi-restraints excluded: chain R residue 320 LEU Chi-restraints excluded: chain R residue 325 MET Chi-restraints excluded: chain R residue 370 VAL Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 116 ARG 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 320 LEU 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 17 VAL Chi-restraints excluded: chain U residue 65 LEU Chi-restraints excluded: chain U residue 67 LEU Chi-restraints excluded: chain U residue 159 VAL Chi-restraints excluded: chain U residue 165 ILE Chi-restraints excluded: chain U residue 189 LEU Chi-restraints excluded: chain U residue 202 THR Chi-restraints excluded: chain U residue 318 THR Chi-restraints excluded: chain U residue 325 MET 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 16 LEU Chi-restraints excluded: chain W residue 65 LEU Chi-restraints excluded: chain W residue 123 MET Chi-restraints excluded: chain W residue 151 ILE 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 261 LEU Chi-restraints excluded: chain W residue 269 MET Chi-restraints excluded: chain W residue 368 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 347 optimal weight: 0.7980 chunk 314 optimal weight: 4.9990 chunk 318 optimal weight: 0.7980 chunk 50 optimal weight: 10.0000 chunk 144 optimal weight: 3.9990 chunk 64 optimal weight: 3.9990 chunk 87 optimal weight: 4.9990 chunk 93 optimal weight: 0.9990 chunk 155 optimal weight: 6.9990 chunk 57 optimal weight: 4.9990 chunk 166 optimal weight: 3.9990 overall best weight: 2.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 615 GLN I 522 GLN ** J 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 41 GLN ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 296 ASN M 173 HIS ** N 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 173 HIS S 59 GLN ** S 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 173 HIS U 40 HIS ** U 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 128 ASN W 12 ASN ** W 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 280 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3622 r_free = 0.3622 target = 0.116874 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3369 r_free = 0.3369 target = 0.099984 restraints weight = 56352.087| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3422 r_free = 0.3422 target = 0.103438 restraints weight = 25586.226| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 47)----------------| | r_work = 0.3454 r_free = 0.3454 target = 0.105591 restraints weight = 14239.768| |-----------------------------------------------------------------------------| r_work (final): 0.3440 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7402 moved from start: 0.5159 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.154 28924 Z= 0.270 Angle : 0.818 16.779 39240 Z= 0.401 Chirality : 0.052 0.231 4380 Planarity : 0.005 0.068 5032 Dihedral : 7.128 120.669 4016 Min Nonbonded Distance : 1.787 Molprobity Statistics. All-atom Clashscore : 15.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.38 % Favored : 94.62 % Rotamer: Outliers : 5.07 % Allowed : 24.17 % Favored : 70.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.88 (0.14), residues: 3568 helix: -0.35 (0.13), residues: 1492 sheet: -1.42 (0.22), residues: 568 loop : -0.24 (0.17), residues: 1508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.100 0.002 TRP R 340 HIS 0.010 0.001 HIS R 88 PHE 0.043 0.002 PHE L 31 TYR 0.040 0.002 TYR R 279 ARG 0.016 0.001 ARG U 39 Details of bonding type rmsd hydrogen bonds : bond 0.03814 ( 1120) hydrogen bonds : angle 5.55750 ( 2940) covalent geometry : bond 0.00557 (28924) covalent geometry : angle 0.81815 (39240) *********************** 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 1594 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 153 poor density : 1441 time to evaluate : 3.102 Fit side-chains TARDY: cannot create tardy model for: "LYS A 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash 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: 0.7844 (ptp) cc_final: 0.7511 (ptp) REVERT: B 606 LEU cc_start: 0.8307 (tp) cc_final: 0.8046 (tp) REVERT: B 607 LYS cc_start: 0.8177 (ttpp) cc_final: 0.7862 (ttpp) REVERT: B 612 HIS cc_start: 0.8401 (m-70) cc_final: 0.7936 (m90) REVERT: B 615 GLN cc_start: 0.7606 (mp10) cc_final: 0.6580 (mp10) REVERT: B 619 LEU cc_start: 0.8443 (mt) cc_final: 0.8132 (mt) REVERT: B 643 LEU cc_start: 0.7725 (mt) cc_final: 0.7350 (mt) REVERT: A 543 ARG cc_start: 0.7893 (ttt-90) cc_final: 0.7552 (ttt90) REVERT: A 547 LEU cc_start: 0.7890 (OUTLIER) cc_final: 0.7578 (mp) REVERT: A 566 ARG cc_start: 0.7291 (OUTLIER) cc_final: 0.7026 (pmt-80) REVERT: A 586 LEU cc_start: 0.8107 (OUTLIER) cc_final: 0.7894 (tp) REVERT: A 602 LYS cc_start: 0.7664 (mtpt) cc_final: 0.7306 (mtpt) REVERT: A 604 GLU cc_start: 0.7451 (OUTLIER) cc_final: 0.7186 (mp0) REVERT: A 621 GLU cc_start: 0.8057 (tt0) cc_final: 0.7803 (tt0) REVERT: A 650 LEU cc_start: 0.7975 (mt) cc_final: 0.7726 (mt) REVERT: C 526 LEU cc_start: 0.8396 (mt) cc_final: 0.8148 (mt) REVERT: C 615 GLN cc_start: 0.7100 (mp10) cc_final: 0.6494 (mp10) REVERT: C 643 LEU cc_start: 0.7785 (mt) cc_final: 0.7489 (mt) REVERT: C 647 LEU cc_start: 0.8180 (mm) cc_final: 0.7861 (mm) REVERT: I 538 MET cc_start: 0.5779 (OUTLIER) cc_final: 0.5249 (ppp) REVERT: I 539 HIS cc_start: 0.6162 (OUTLIER) cc_final: 0.5494 (m90) REVERT: I 615 GLN cc_start: 0.7580 (mp10) cc_final: 0.7314 (mp10) REVERT: J 44 MET cc_start: 0.7473 (mmp) cc_final: 0.7122 (mmm) REVERT: J 59 GLN cc_start: 0.8158 (mm-40) cc_final: 0.7804 (mm-40) REVERT: J 61 LYS cc_start: 0.8662 (mtpp) cc_final: 0.8331 (mtpp) REVERT: J 62 ARG cc_start: 0.8549 (ptp90) cc_final: 0.7961 (ptp-170) REVERT: J 68 LYS cc_start: 0.7847 (ptpp) cc_final: 0.7349 (ptpp) REVERT: J 78 ASN cc_start: 0.7511 (t0) cc_final: 0.6866 (t0) REVERT: J 92 ASN cc_start: 0.8330 (m110) cc_final: 0.7902 (t0) REVERT: J 95 ARG cc_start: 0.8090 (mtt90) cc_final: 0.7887 (ttm-80) REVERT: J 107 GLU cc_start: 0.7600 (OUTLIER) cc_final: 0.6417 (pt0) REVERT: J 116 ARG cc_start: 0.8138 (mtp180) cc_final: 0.7055 (mmm-85) REVERT: J 117 GLU cc_start: 0.7724 (mt-10) cc_final: 0.7268 (mm-30) REVERT: J 122 ILE cc_start: 0.8529 (OUTLIER) cc_final: 0.7966 (tp) REVERT: J 134 VAL cc_start: 0.8739 (t) cc_final: 0.8432 (p) REVERT: J 136 ILE cc_start: 0.8840 (mp) cc_final: 0.8466 (tp) REVERT: J 143 TYR cc_start: 0.7691 (m-80) cc_final: 0.7417 (m-80) REVERT: J 165 ILE cc_start: 0.8470 (tt) cc_final: 0.8195 (mt) REVERT: J 183 ARG cc_start: 0.7498 (ttm110) cc_final: 0.6802 (tpp80) REVERT: J 187 ASP cc_start: 0.7310 (m-30) cc_final: 0.6847 (m-30) REVERT: J 191 LYS cc_start: 0.8306 (OUTLIER) cc_final: 0.7995 (ttpt) REVERT: J 199 SER cc_start: 0.8433 (t) cc_final: 0.8111 (p) REVERT: J 213 LYS cc_start: 0.8331 (ttpt) cc_final: 0.8006 (ttpt) REVERT: J 221 LEU cc_start: 0.8634 (tp) cc_final: 0.8319 (tt) REVERT: J 226 GLU cc_start: 0.7294 (OUTLIER) cc_final: 0.6327 (tm-30) REVERT: J 238 LYS cc_start: 0.8438 (mmmm) cc_final: 0.7863 (mtmm) REVERT: J 253 GLU cc_start: 0.7784 (mp0) cc_final: 0.7285 (mp0) REVERT: J 254 ARG cc_start: 0.8213 (ttp-170) cc_final: 0.7612 (ptm160) REVERT: J 259 GLU cc_start: 0.8053 (mm-30) cc_final: 0.7036 (tp30) REVERT: J 279 TYR cc_start: 0.8098 (t80) cc_final: 0.7286 (t80) REVERT: J 283 MET cc_start: 0.7446 (mmp) cc_final: 0.7076 (mmm) REVERT: J 284 LYS cc_start: 0.8590 (mttm) cc_final: 0.8058 (mmtt) REVERT: J 286 ASP cc_start: 0.7146 (t0) cc_final: 0.6941 (t0) REVERT: J 289 ILE cc_start: 0.8221 (mp) cc_final: 0.8005 (mp) REVERT: J 290 ARG cc_start: 0.7895 (mtt90) cc_final: 0.7495 (mtt-85) REVERT: J 291 LYS cc_start: 0.8394 (tttm) cc_final: 0.7790 (mmtt) REVERT: J 293 LEU cc_start: 0.8330 (mm) cc_final: 0.7893 (tp) REVERT: J 294 TYR cc_start: 0.8134 (m-10) cc_final: 0.7874 (m-80) REVERT: J 313 MET cc_start: 0.8003 (mmm) cc_final: 0.7769 (mmt) REVERT: J 317 ILE cc_start: 0.8679 (tt) cc_final: 0.8474 (tp) REVERT: J 323 SER cc_start: 0.7940 (p) cc_final: 0.7724 (m) REVERT: J 328 LYS cc_start: 0.7594 (mmtt) cc_final: 0.7201 (mmtt) REVERT: J 346 LEU cc_start: 0.8858 (tp) cc_final: 0.8602 (tp) REVERT: J 354 GLN cc_start: 0.7904 (mm-40) cc_final: 0.7196 (mm-40) REVERT: J 367 PRO cc_start: 0.7916 (Cg_exo) cc_final: 0.7410 (Cg_endo) REVERT: L 33 SER cc_start: 0.8676 (t) cc_final: 0.8431 (t) REVERT: L 34 ILE cc_start: 0.8648 (mt) cc_final: 0.8012 (tp) REVERT: L 39 ARG cc_start: 0.7454 (OUTLIER) cc_final: 0.6965 (ptp90) REVERT: L 61 LYS cc_start: 0.8276 (mtpp) cc_final: 0.7912 (mtpp) REVERT: L 76 ILE cc_start: 0.8566 (mt) cc_final: 0.7962 (mm) REVERT: L 78 ASN cc_start: 0.8583 (t0) cc_final: 0.8076 (t0) REVERT: L 79 TRP cc_start: 0.8752 (m100) cc_final: 0.8143 (m100) REVERT: L 82 MET cc_start: 0.7766 (tpt) cc_final: 0.7265 (tpt) REVERT: L 83 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7562 (mt-10) REVERT: L 88 HIS cc_start: 0.8581 (t70) cc_final: 0.8102 (t-90) REVERT: L 91 TYR cc_start: 0.7974 (m-80) cc_final: 0.7742 (m-80) REVERT: L 92 ASN cc_start: 0.7703 (m110) cc_final: 0.7152 (m110) REVERT: L 99 GLU cc_start: 0.7807 (pm20) cc_final: 0.7438 (pm20) REVERT: L 100 GLU cc_start: 0.7913 (mp0) cc_final: 0.7330 (mp0) REVERT: L 113 LYS cc_start: 0.8341 (mttm) cc_final: 0.8117 (mmmm) REVERT: L 119 MET cc_start: 0.7808 (ttm) cc_final: 0.7479 (ttp) REVERT: L 162 ASN cc_start: 0.7582 (m-40) cc_final: 0.7057 (m-40) REVERT: L 166 TYR cc_start: 0.7524 (t80) cc_final: 0.7071 (t80) REVERT: L 176 MET cc_start: 0.6675 (mtp) cc_final: 0.6231 (mtp) REVERT: L 191 LYS cc_start: 0.8519 (mtpt) cc_final: 0.8060 (ttpp) REVERT: L 192 ILE cc_start: 0.8768 (pt) cc_final: 0.8389 (tp) REVERT: L 207 GLU cc_start: 0.7801 (tp30) cc_final: 0.7500 (tp30) REVERT: L 211 ASP cc_start: 0.7945 (m-30) cc_final: 0.7468 (m-30) REVERT: L 227 MET cc_start: 0.8218 (mmm) cc_final: 0.7818 (mmm) REVERT: L 236 LEU cc_start: 0.7254 (tp) cc_final: 0.6790 (tp) REVERT: L 254 ARG cc_start: 0.8022 (ttp-110) cc_final: 0.7693 (ttp-110) REVERT: L 259 GLU cc_start: 0.7380 (mm-30) cc_final: 0.7046 (mm-30) REVERT: L 263 GLN cc_start: 0.7996 (mp10) cc_final: 0.7134 (mp10) REVERT: L 276 GLU cc_start: 0.7493 (tt0) cc_final: 0.6973 (tt0) REVERT: L 280 ASN cc_start: 0.8331 (m-40) cc_final: 0.7739 (m-40) REVERT: L 283 MET cc_start: 0.7464 (mmm) cc_final: 0.6971 (mmm) REVERT: L 289 ILE cc_start: 0.8575 (mt) cc_final: 0.8185 (pt) REVERT: L 291 LYS cc_start: 0.8699 (tttm) cc_final: 0.8342 (tttm) REVERT: L 312 ARG cc_start: 0.8126 (tpt170) cc_final: 0.7380 (ttt-90) REVERT: L 314 GLN cc_start: 0.8287 (tt0) cc_final: 0.7982 (tt0) REVERT: L 316 GLU cc_start: 0.7678 (tp30) cc_final: 0.7353 (tp30) REVERT: L 328 LYS cc_start: 0.8133 (mmtt) cc_final: 0.7547 (mmtt) REVERT: L 337 TYR cc_start: 0.8109 (m-10) cc_final: 0.7814 (m-10) REVERT: L 340 TRP cc_start: 0.8097 (t60) cc_final: 0.7580 (t60) REVERT: L 359 LYS cc_start: 0.8273 (ttmm) cc_final: 0.7922 (ttmm) REVERT: L 368 SER cc_start: 0.8744 (p) cc_final: 0.8219 (t) REVERT: M 17 VAL cc_start: 0.8831 (OUTLIER) cc_final: 0.8503 (p) REVERT: M 37 ARG cc_start: 0.8335 (mmt90) cc_final: 0.7937 (mpt180) REVERT: M 39 ARG cc_start: 0.7624 (ptm-80) cc_final: 0.7270 (ttp80) REVERT: M 44 MET cc_start: 0.7579 (mmm) cc_final: 0.7345 (mmm) REVERT: M 50 LYS cc_start: 0.8148 (tptt) cc_final: 0.7845 (tptt) REVERT: M 54 VAL cc_start: 0.8448 (m) cc_final: 0.8032 (p) REVERT: M 61 LYS cc_start: 0.8658 (mtpp) cc_final: 0.8235 (mtmm) REVERT: M 62 ARG cc_start: 0.8188 (ttp-110) cc_final: 0.7843 (ptp-170) REVERT: M 66 THR cc_start: 0.8248 (OUTLIER) cc_final: 0.8032 (t) REVERT: M 67 LEU cc_start: 0.8116 (mt) cc_final: 0.7711 (mm) REVERT: M 68 LYS cc_start: 0.8005 (ptpp) cc_final: 0.7775 (ptpp) REVERT: M 78 ASN cc_start: 0.8240 (p0) cc_final: 0.7532 (p0) REVERT: M 81 ASP cc_start: 0.7549 (m-30) cc_final: 0.6773 (m-30) REVERT: M 82 MET cc_start: 0.7915 (tpt) cc_final: 0.7420 (tpp) REVERT: M 84 LYS cc_start: 0.8885 (mtpp) cc_final: 0.8631 (mtpp) REVERT: M 85 ILE cc_start: 0.8850 (tt) cc_final: 0.8604 (tt) REVERT: M 100 GLU cc_start: 0.6923 (tm-30) cc_final: 0.6078 (tm-30) REVERT: M 101 HIS cc_start: 0.8389 (m90) cc_final: 0.8120 (m170) REVERT: M 105 LEU cc_start: 0.8417 (mt) cc_final: 0.8093 (mm) REVERT: M 117 GLU cc_start: 0.7939 (mt-10) cc_final: 0.7663 (mt-10) REVERT: M 121 GLN cc_start: 0.7937 (tm-30) cc_final: 0.7520 (tp-100) REVERT: M 128 ASN cc_start: 0.7828 (m-40) cc_final: 0.7047 (p0) REVERT: M 187 ASP cc_start: 0.7822 (m-30) cc_final: 0.7611 (m-30) REVERT: M 198 TYR cc_start: 0.8075 (m-80) cc_final: 0.7677 (m-80) REVERT: M 199 SER cc_start: 0.8822 (t) cc_final: 0.8486 (p) REVERT: M 212 ILE cc_start: 0.8282 (OUTLIER) cc_final: 0.8082 (mp) REVERT: M 214 GLU cc_start: 0.7988 (pt0) cc_final: 0.7441 (mt-10) REVERT: M 224 GLU cc_start: 0.7876 (mm-30) cc_final: 0.7560 (mm-30) REVERT: M 226 GLU cc_start: 0.7785 (mm-30) cc_final: 0.6771 (tm-30) REVERT: M 250 ILE cc_start: 0.8453 (tp) cc_final: 0.8041 (mp) REVERT: M 252 ASN cc_start: 0.8171 (p0) cc_final: 0.7692 (p0) REVERT: M 276 GLU cc_start: 0.8066 (tt0) cc_final: 0.7780 (tt0) REVERT: M 280 ASN cc_start: 0.7780 (m110) cc_final: 0.7473 (m110) REVERT: M 283 MET cc_start: 0.7687 (mmm) cc_final: 0.6980 (mmm) REVERT: M 284 LYS cc_start: 0.8362 (mttm) cc_final: 0.7987 (ttmt) REVERT: M 288 ASP cc_start: 0.7448 (t0) cc_final: 0.7012 (t0) REVERT: M 290 ARG cc_start: 0.8033 (mtt180) cc_final: 0.7462 (mtt90) REVERT: M 293 LEU cc_start: 0.8721 (mt) cc_final: 0.8345 (mt) REVERT: M 297 ASN cc_start: 0.8080 (m-40) cc_final: 0.7698 (m-40) REVERT: M 328 LYS cc_start: 0.8099 (mmtt) cc_final: 0.7431 (mmtp) REVERT: M 346 LEU cc_start: 0.8465 (tp) cc_final: 0.7970 (tt) REVERT: M 352 PHE cc_start: 0.7462 (t80) cc_final: 0.7128 (t80) REVERT: M 356 TRP cc_start: 0.7562 (m100) cc_final: 0.6988 (m100) REVERT: N 9 VAL cc_start: 0.7882 (m) cc_final: 0.7629 (p) REVERT: N 18 LYS cc_start: 0.7747 (mtmm) cc_final: 0.7399 (mtmm) REVERT: N 34 ILE cc_start: 0.8602 (mt) cc_final: 0.8193 (tp) REVERT: N 39 ARG cc_start: 0.7714 (ptt-90) cc_final: 0.7273 (ttp80) REVERT: N 57 GLU cc_start: 0.7837 (pt0) cc_final: 0.7524 (pt0) REVERT: N 61 LYS cc_start: 0.8851 (mtmt) cc_final: 0.8635 (mtmt) REVERT: N 66 THR cc_start: 0.8116 (OUTLIER) cc_final: 0.7692 (p) REVERT: N 69 TYR cc_start: 0.8749 (m-80) cc_final: 0.8446 (m-80) REVERT: N 100 GLU cc_start: 0.7435 (tm-30) cc_final: 0.6964 (tm-30) REVERT: N 117 GLU cc_start: 0.8020 (mt-10) cc_final: 0.7685 (mt-10) REVERT: N 118 LYS cc_start: 0.8343 (tptm) cc_final: 0.7366 (tptm) REVERT: N 121 GLN cc_start: 0.7773 (tm-30) cc_final: 0.7372 (tm-30) REVERT: N 123 MET cc_start: 0.7852 (tpt) cc_final: 0.7373 (tpt) REVERT: N 139 VAL cc_start: 0.8456 (OUTLIER) cc_final: 0.8220 (p) REVERT: N 154 ASP cc_start: 0.8270 (t0) cc_final: 0.8010 (t0) REVERT: N 167 GLU cc_start: 0.7592 (pt0) cc_final: 0.7183 (pt0) REVERT: N 175 ILE cc_start: 0.8818 (mt) cc_final: 0.8466 (tt) REVERT: N 183 ARG cc_start: 0.7500 (mmm-85) cc_final: 0.7142 (mmm-85) REVERT: N 191 LYS cc_start: 0.8371 (mtpt) cc_final: 0.7549 (mtpt) REVERT: N 195 GLU cc_start: 0.7598 (mm-30) cc_final: 0.7247 (mm-30) REVERT: N 205 GLU cc_start: 0.7028 (OUTLIER) cc_final: 0.6709 (mp0) REVERT: N 206 ARG cc_start: 0.7963 (ttm170) cc_final: 0.7717 (ttm170) REVERT: N 207 GLU cc_start: 0.7523 (tp30) cc_final: 0.6733 (tp30) REVERT: N 211 ASP cc_start: 0.7641 (m-30) cc_final: 0.6597 (m-30) REVERT: N 213 LYS cc_start: 0.8644 (ttpt) cc_final: 0.8283 (ttpt) REVERT: N 225 ASN cc_start: 0.8744 (t0) cc_final: 0.8367 (t0) REVERT: N 226 GLU cc_start: 0.7477 (OUTLIER) cc_final: 0.6910 (tm-30) REVERT: N 229 THR cc_start: 0.8353 (m) cc_final: 0.8144 (p) REVERT: N 253 GLU cc_start: 0.7720 (mp0) cc_final: 0.7412 (mp0) REVERT: N 261 LEU cc_start: 0.8629 (mt) cc_final: 0.8406 (mp) REVERT: N 263 GLN cc_start: 0.7959 (mp10) cc_final: 0.7088 (mt0) REVERT: N 266 PHE cc_start: 0.8213 (m-10) cc_final: 0.7826 (m-10) REVERT: N 275 HIS cc_start: 0.8314 (p90) cc_final: 0.8088 (p90) REVERT: N 276 GLU cc_start: 0.7777 (tt0) cc_final: 0.7344 (tt0) REVERT: N 292 ASP cc_start: 0.8186 (m-30) cc_final: 0.7502 (m-30) REVERT: N 296 ASN cc_start: 0.8277 (m-40) cc_final: 0.7973 (m110) REVERT: N 299 MET cc_start: 0.7479 (mmm) cc_final: 0.7172 (mmm) REVERT: N 312 ARG cc_start: 0.8139 (tpt-90) cc_final: 0.7614 (tpt170) REVERT: N 316 GLU cc_start: 0.7997 (tp30) cc_final: 0.6812 (tp30) REVERT: N 334 GLU cc_start: 0.8150 (mp0) cc_final: 0.7743 (mp0) REVERT: N 345 ILE cc_start: 0.8844 (tt) cc_final: 0.8598 (tt) REVERT: N 349 LEU cc_start: 0.8512 (OUTLIER) cc_final: 0.8011 (mt) REVERT: N 358 THR cc_start: 0.8043 (p) cc_final: 0.7439 (t) REVERT: N 361 GLU cc_start: 0.7946 (pt0) cc_final: 0.7561 (pt0) REVERT: N 369 ILE cc_start: 0.8742 (tp) cc_final: 0.8341 (tp) REVERT: N 372 ARG cc_start: 0.8028 (mtm-85) cc_final: 0.7773 (mtm-85) REVERT: R 11 ASP cc_start: 0.7553 (t0) cc_final: 0.7284 (t0) REVERT: R 50 LYS cc_start: 0.8367 (tptt) cc_final: 0.7819 (tptm) REVERT: R 59 GLN cc_start: 0.7940 (tp40) cc_final: 0.7733 (tp40) REVERT: R 62 ARG cc_start: 0.8366 (ptt180) cc_final: 0.8079 (ptt-90) REVERT: R 69 TYR cc_start: 0.7758 (m-80) cc_final: 0.7461 (m-10) REVERT: R 92 ASN cc_start: 0.8123 (m110) cc_final: 0.7617 (m110) REVERT: R 105 LEU cc_start: 0.8273 (mt) cc_final: 0.7868 (mm) REVERT: R 115 ASN cc_start: 0.7941 (t0) cc_final: 0.7537 (t0) REVERT: R 118 LYS cc_start: 0.8260 (tptm) cc_final: 0.7980 (tptm) REVERT: R 121 GLN cc_start: 0.8176 (tm-30) cc_final: 0.7690 (tm-30) REVERT: R 136 ILE cc_start: 0.8560 (mp) cc_final: 0.8156 (mt) REVERT: R 155 SER cc_start: 0.6221 (t) cc_final: 0.6014 (p) REVERT: R 159 VAL cc_start: 0.8471 (p) cc_final: 0.8047 (t) REVERT: R 176 MET cc_start: 0.6693 (mtp) cc_final: 0.6444 (mtp) REVERT: R 183 ARG cc_start: 0.7601 (OUTLIER) cc_final: 0.7324 (mtt180) REVERT: R 191 LYS cc_start: 0.8612 (mtpt) cc_final: 0.8274 (mtpt) REVERT: R 192 ILE cc_start: 0.8661 (pt) cc_final: 0.8120 (mm) REVERT: R 205 GLU cc_start: 0.7536 (mp0) cc_final: 0.7072 (mp0) REVERT: R 206 ARG cc_start: 0.7930 (OUTLIER) cc_final: 0.7577 (ttm110) REVERT: R 210 ARG cc_start: 0.8512 (ttp-110) cc_final: 0.8190 (ttp-110) REVERT: R 211 ASP cc_start: 0.8301 (t70) cc_final: 0.8050 (t0) REVERT: R 218 TYR cc_start: 0.7821 (p90) cc_final: 0.7591 (p90) REVERT: R 223 PHE cc_start: 0.8118 (t80) cc_final: 0.7401 (t80) REVERT: R 224 GLU cc_start: 0.7838 (mm-30) cc_final: 0.7319 (mm-30) REVERT: R 225 ASN cc_start: 0.8884 (t0) cc_final: 0.8683 (t0) REVERT: R 226 GLU cc_start: 0.7565 (tm-30) cc_final: 0.7062 (tm-30) REVERT: R 238 LYS cc_start: 0.8035 (OUTLIER) cc_final: 0.7485 (mtmt) REVERT: R 240 TYR cc_start: 0.7509 (t80) cc_final: 0.7075 (t80) REVERT: R 254 ARG cc_start: 0.8340 (ttp80) cc_final: 0.8020 (mtp180) REVERT: R 255 PHE cc_start: 0.6868 (p90) cc_final: 0.6090 (p90) REVERT: R 265 SER cc_start: 0.8486 (p) cc_final: 0.8243 (p) REVERT: R 275 HIS cc_start: 0.8489 (p90) cc_final: 0.7319 (p-80) REVERT: R 278 THR cc_start: 0.8309 (m) cc_final: 0.7961 (p) REVERT: R 281 SER cc_start: 0.8683 (t) cc_final: 0.8437 (p) REVERT: R 297 ASN cc_start: 0.6986 (m-40) cc_final: 0.6523 (m-40) REVERT: R 316 GLU cc_start: 0.8200 (tp30) cc_final: 0.7733 (tp30) REVERT: R 328 LYS cc_start: 0.8510 (mmtt) cc_final: 0.8126 (mmtt) REVERT: R 330 ILE cc_start: 0.8308 (mm) cc_final: 0.7817 (tt) REVERT: R 349 LEU cc_start: 0.8939 (OUTLIER) cc_final: 0.8407 (mp) REVERT: R 353 GLN cc_start: 0.7639 (mp10) cc_final: 0.7229 (mp10) REVERT: R 361 GLU cc_start: 0.8038 (pt0) cc_final: 0.7763 (pt0) REVERT: S 21 PHE cc_start: 0.7636 (m-80) cc_final: 0.6689 (m-80) REVERT: S 24 ASP cc_start: 0.7202 (t0) cc_final: 0.6703 (t0) REVERT: S 31 PHE cc_start: 0.7992 (p90) cc_final: 0.7418 (p90) REVERT: S 33 SER cc_start: 0.8599 (t) cc_final: 0.8098 (p) REVERT: S 61 LYS cc_start: 0.8337 (mtpp) cc_final: 0.8058 (mtpp) REVERT: S 64 ILE cc_start: 0.8778 (pt) cc_final: 0.8566 (pt) REVERT: S 72 GLU cc_start: 0.7563 (pt0) cc_final: 0.7213 (pp20) REVERT: S 78 ASN cc_start: 0.7741 (t0) cc_final: 0.6809 (t0) REVERT: S 81 ASP cc_start: 0.7792 (m-30) cc_final: 0.7128 (m-30) REVERT: S 83 GLU cc_start: 0.8176 (mt-10) cc_final: 0.7660 (mt-10) REVERT: S 85 ILE cc_start: 0.8816 (tt) cc_final: 0.8157 (pt) REVERT: S 91 TYR cc_start: 0.8271 (m-80) cc_final: 0.7794 (m-80) REVERT: S 93 GLU cc_start: 0.7713 (pt0) cc_final: 0.6275 (pt0) REVERT: S 99 GLU cc_start: 0.7371 (mp0) cc_final: 0.7092 (mp0) REVERT: S 113 LYS cc_start: 0.8214 (mttm) cc_final: 0.7574 (mttm) REVERT: S 125 GLU cc_start: 0.6957 (mp0) cc_final: 0.6103 (mp0) REVERT: S 134 VAL cc_start: 0.8205 (m) cc_final: 0.7937 (p) REVERT: S 143 TYR cc_start: 0.8132 (m-80) cc_final: 0.7838 (m-80) REVERT: S 151 ILE cc_start: 0.8400 (OUTLIER) cc_final: 0.8172 (pt) REVERT: S 169 TYR cc_start: 0.7948 (m-80) cc_final: 0.7439 (m-80) REVERT: S 177 ARG cc_start: 0.7925 (ttt180) cc_final: 0.7566 (ttt180) REVERT: S 184 ASP cc_start: 0.7665 (m-30) cc_final: 0.7334 (m-30) REVERT: S 195 GLU cc_start: 0.7363 (mm-30) cc_final: 0.6809 (mm-30) REVERT: S 196 ARG cc_start: 0.7776 (mtt180) cc_final: 0.7493 (mtt180) REVERT: S 205 GLU cc_start: 0.7706 (OUTLIER) cc_final: 0.7388 (tp30) REVERT: S 207 GLU cc_start: 0.6937 (tp30) cc_final: 0.6479 (tp30) REVERT: S 210 ARG cc_start: 0.8052 (ttp80) cc_final: 0.7771 (ttp80) REVERT: S 214 GLU cc_start: 0.7897 (pt0) cc_final: 0.7419 (pt0) REVERT: S 225 ASN cc_start: 0.8534 (t0) cc_final: 0.7956 (t0) REVERT: S 226 GLU cc_start: 0.7420 (tm-30) cc_final: 0.7169 (tm-30) REVERT: S 255 PHE cc_start: 0.8278 (p90) cc_final: 0.7492 (p90) REVERT: S 263 GLN cc_start: 0.8255 (mm-40) cc_final: 0.7806 (mt0) REVERT: S 284 LYS cc_start: 0.8431 (ttmm) cc_final: 0.8156 (ttmm) REVERT: S 286 ASP cc_start: 0.7047 (m-30) cc_final: 0.6798 (m-30) REVERT: S 288 ASP cc_start: 0.7345 (t0) cc_final: 0.6944 (t0) REVERT: S 290 ARG cc_start: 0.8438 (mtt-85) cc_final: 0.8234 (mtt-85) REVERT: S 292 ASP cc_start: 0.7928 (m-30) cc_final: 0.7604 (m-30) REVERT: S 296 ASN cc_start: 0.8169 (m-40) cc_final: 0.7819 (m-40) REVERT: S 297 ASN cc_start: 0.7482 (m-40) cc_final: 0.7067 (m-40) REVERT: S 313 MET cc_start: 0.8153 (tpp) cc_final: 0.7897 (mmm) REVERT: S 337 TYR cc_start: 0.7217 (m-10) cc_final: 0.6888 (m-10) REVERT: S 346 LEU cc_start: 0.8457 (tp) cc_final: 0.7880 (tt) REVERT: S 349 LEU cc_start: 0.8604 (OUTLIER) cc_final: 0.8201 (mt) REVERT: S 356 TRP cc_start: 0.7845 (m100) cc_final: 0.7631 (m100) REVERT: S 360 GLN cc_start: 0.7502 (pp30) cc_final: 0.7136 (pp30) REVERT: S 370 VAL cc_start: 0.8789 (m) cc_final: 0.8501 (p) REVERT: U 12 ASN cc_start: 0.8066 (m-40) cc_final: 0.7747 (m-40) REVERT: U 31 PHE cc_start: 0.8475 (p90) cc_final: 0.8215 (p90) REVERT: U 51 ASP cc_start: 0.8304 (p0) cc_final: 0.7980 (p0) REVERT: U 53 TYR cc_start: 0.7957 (m-80) cc_final: 0.7600 (m-80) REVERT: U 62 ARG cc_start: 0.8122 (ptt180) cc_final: 0.7736 (ptp90) REVERT: U 67 LEU cc_start: 0.8057 (OUTLIER) cc_final: 0.7717 (tp) REVERT: U 68 LYS cc_start: 0.8040 (ptpp) cc_final: 0.7409 (ttpp) REVERT: U 78 ASN cc_start: 0.6587 (t0) cc_final: 0.6125 (t0) REVERT: U 90 PHE cc_start: 0.8632 (m-80) cc_final: 0.8292 (m-80) REVERT: U 113 LYS cc_start: 0.8225 (mttm) cc_final: 0.7933 (mttt) REVERT: U 117 GLU cc_start: 0.7836 (mt-10) cc_final: 0.7508 (mt-10) REVERT: U 118 LYS cc_start: 0.8195 (tptm) cc_final: 0.7434 (tptm) REVERT: U 122 ILE cc_start: 0.8573 (tt) cc_final: 0.8328 (tt) REVERT: U 134 VAL cc_start: 0.8221 (t) cc_final: 0.8018 (m) REVERT: U 143 TYR cc_start: 0.8329 (m-80) cc_final: 0.7221 (m-80) REVERT: U 154 ASP cc_start: 0.7562 (t0) cc_final: 0.7092 (t0) REVERT: U 171 LEU cc_start: 0.8517 (mm) cc_final: 0.8144 (mt) REVERT: U 176 MET cc_start: 0.6807 (mtp) cc_final: 0.6297 (mtp) REVERT: U 184 ASP cc_start: 0.7971 (m-30) cc_final: 0.7656 (m-30) REVERT: U 191 LYS cc_start: 0.8562 (mtpt) cc_final: 0.8182 (tttp) REVERT: U 205 GLU cc_start: 0.7289 (mp0) cc_final: 0.6812 (mp0) REVERT: U 222 ASP cc_start: 0.7651 (t0) cc_final: 0.7401 (t0) REVERT: U 224 GLU cc_start: 0.8665 (tp30) cc_final: 0.8349 (mm-30) REVERT: U 240 TYR cc_start: 0.8203 (t80) cc_final: 0.7801 (t80) REVERT: U 259 GLU cc_start: 0.8141 (OUTLIER) cc_final: 0.7418 (tp30) REVERT: U 265 SER cc_start: 0.8597 (p) cc_final: 0.8351 (p) REVERT: U 277 THR cc_start: 0.7657 (p) cc_final: 0.6887 (m) REVERT: U 284 LYS cc_start: 0.8048 (mttm) cc_final: 0.7815 (mttm) REVERT: U 305 MET cc_start: 0.7864 (mmm) cc_final: 0.7604 (tpp) REVERT: U 309 ILE cc_start: 0.8593 (tp) cc_final: 0.8194 (tt) REVERT: U 315 LYS cc_start: 0.8210 (tmmt) cc_final: 0.7781 (tmmt) REVERT: U 326 LYS cc_start: 0.8290 (ptpp) cc_final: 0.7921 (ptpp) REVERT: U 340 TRP cc_start: 0.8066 (t60) cc_final: 0.7367 (t60) REVERT: U 356 TRP cc_start: 0.7068 (m100) cc_final: 0.6678 (m100) REVERT: U 359 LYS cc_start: 0.8204 (ttmm) cc_final: 0.7771 (ttmm) REVERT: W 28 ARG cc_start: 0.8061 (tpp-160) cc_final: 0.7810 (mmm-85) REVERT: W 30 VAL cc_start: 0.8597 (p) cc_final: 0.8360 (m) REVERT: W 68 LYS cc_start: 0.8544 (mtmm) cc_final: 0.8157 (mtpp) REVERT: W 69 TYR cc_start: 0.8326 (m-80) cc_final: 0.7700 (m-80) REVERT: W 79 TRP cc_start: 0.8229 (m100) cc_final: 0.7846 (m100) REVERT: W 82 MET cc_start: 0.7981 (mmm) cc_final: 0.7255 (mmm) REVERT: W 83 GLU cc_start: 0.7726 (mt-10) cc_final: 0.7424 (mt-10) REVERT: W 85 ILE cc_start: 0.8650 (tt) cc_final: 0.8251 (tp) REVERT: W 110 LEU cc_start: 0.8309 (mp) cc_final: 0.8046 (tp) REVERT: W 118 LYS cc_start: 0.8512 (tptm) cc_final: 0.7631 (tptm) REVERT: W 163 VAL cc_start: 0.8540 (t) cc_final: 0.8253 (m) REVERT: W 165 ILE cc_start: 0.8522 (OUTLIER) cc_final: 0.8283 (tt) REVERT: W 167 GLU cc_start: 0.7873 (OUTLIER) cc_final: 0.7561 (pp20) REVERT: W 176 MET cc_start: 0.6761 (mtt) cc_final: 0.6049 (mtt) REVERT: W 183 ARG cc_start: 0.7685 (tpp80) cc_final: 0.6849 (tpp-160) REVERT: W 191 LYS cc_start: 0.8636 (mtpt) cc_final: 0.7895 (mtpt) REVERT: W 195 GLU cc_start: 0.7577 (mm-30) cc_final: 0.7305 (mm-30) REVERT: W 214 GLU cc_start: 0.7820 (pt0) cc_final: 0.7038 (pp20) REVERT: W 215 LYS cc_start: 0.8472 (mmtt) cc_final: 0.7454 (mmtt) REVERT: W 223 PHE cc_start: 0.8470 (t80) cc_final: 0.8157 (t80) REVERT: W 227 MET cc_start: 0.7751 (ttt) cc_final: 0.6593 (ttt) REVERT: W 238 LYS cc_start: 0.8508 (mmmt) cc_final: 0.8306 (mmmt) REVERT: W 252 ASN cc_start: 0.8903 (p0) cc_final: 0.8420 (p0) REVERT: W 253 GLU cc_start: 0.8111 (mp0) cc_final: 0.7363 (mp0) REVERT: W 260 THR cc_start: 0.8671 (m) cc_final: 0.8328 (t) REVERT: W 261 LEU cc_start: 0.8904 (OUTLIER) cc_final: 0.8598 (mm) REVERT: W 276 GLU cc_start: 0.8216 (tt0) cc_final: 0.7918 (tt0) REVERT: W 280 ASN cc_start: 0.8505 (m110) cc_final: 0.8191 (m110) REVERT: W 281 SER cc_start: 0.8441 (t) cc_final: 0.7280 (m) REVERT: W 284 LYS cc_start: 0.8249 (mttm) cc_final: 0.7917 (mttm) REVERT: W 291 LYS cc_start: 0.8915 (tttm) cc_final: 0.8575 (mmtt) REVERT: W 293 LEU cc_start: 0.8030 (mt) cc_final: 0.7688 (mt) REVERT: W 299 MET cc_start: 0.7155 (mmm) cc_final: 0.6800 (mmm) REVERT: W 312 ARG cc_start: 0.7877 (tpt170) cc_final: 0.7592 (tpt170) REVERT: W 314 GLN cc_start: 0.8046 (tm-30) cc_final: 0.7684 (tm-30) REVERT: W 316 GLU cc_start: 0.7998 (tp30) cc_final: 0.7734 (tp30) REVERT: W 317 ILE cc_start: 0.8451 (mt) cc_final: 0.8247 (mm) REVERT: W 336 LYS cc_start: 0.8198 (tttp) cc_final: 0.7738 (tttp) REVERT: W 357 ILE cc_start: 0.7316 (mt) cc_final: 0.7088 (tt) REVERT: W 372 ARG cc_start: 0.8142 (mtt90) cc_final: 0.7797 (mtt180) REVERT: W 373 LYS cc_start: 0.8142 (mmmm) cc_final: 0.7632 (tppt) outliers start: 153 outliers final: 90 residues processed: 1491 average time/residue: 0.4547 time to fit residues: 1010.3862 Evaluate side-chains 1530 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 121 poor density : 1409 time to evaluate : 3.481 ------------------------------------------------------------------------------- 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 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 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 C residue 632 LEU Chi-restraints excluded: chain I residue 529 VAL Chi-restraints excluded: chain I residue 538 MET Chi-restraints excluded: chain I residue 539 HIS 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 72 GLU Chi-restraints excluded: chain J residue 107 GLU Chi-restraints excluded: chain J residue 122 ILE 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 299 MET 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 57 GLU Chi-restraints excluded: chain L residue 89 THR Chi-restraints excluded: chain L residue 149 THR Chi-restraints excluded: chain L residue 247 VAL Chi-restraints excluded: chain L residue 261 LEU Chi-restraints excluded: chain L residue 293 LEU 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 94 LEU Chi-restraints excluded: chain M residue 116 ARG Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain M residue 162 ASN Chi-restraints excluded: chain M residue 212 ILE Chi-restraints excluded: chain M residue 219 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 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 72 GLU Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 142 LEU Chi-restraints excluded: chain N residue 180 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 267 ILE Chi-restraints excluded: chain N residue 269 MET 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 17 VAL Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 68 LYS 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 165 ILE Chi-restraints excluded: chain R residue 183 ARG Chi-restraints excluded: chain R residue 206 ARG Chi-restraints excluded: chain R residue 238 LYS Chi-restraints excluded: chain R residue 247 VAL Chi-restraints excluded: chain R residue 286 ASP Chi-restraints excluded: chain R residue 320 LEU Chi-restraints excluded: chain R residue 325 MET Chi-restraints excluded: chain R residue 334 GLU 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 54 VAL 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 320 LEU Chi-restraints excluded: chain S residue 324 THR Chi-restraints excluded: chain S residue 338 SER 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 67 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 259 GLU Chi-restraints excluded: chain U residue 286 ASP Chi-restraints excluded: chain W residue 8 LEU Chi-restraints excluded: chain W residue 16 LEU Chi-restraints excluded: chain W residue 17 VAL Chi-restraints excluded: chain W residue 65 LEU 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 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 354 GLN Chi-restraints excluded: chain W residue 368 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 355 optimal weight: 4.9990 chunk 140 optimal weight: 6.9990 chunk 104 optimal weight: 5.9990 chunk 238 optimal weight: 4.9990 chunk 321 optimal weight: 0.9980 chunk 292 optimal weight: 1.9990 chunk 354 optimal weight: 4.9990 chunk 111 optimal weight: 0.9990 chunk 258 optimal weight: 0.9990 chunk 291 optimal weight: 2.9990 chunk 243 optimal weight: 0.9990 overall best weight: 1.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 615 GLN ** J 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 173 HIS ** N 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 92 ASN S 115 ASN S 173 HIS S 246 GLN S 280 ASN U 87 HIS U 115 ASN ** W 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3649 r_free = 0.3649 target = 0.118698 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3399 r_free = 0.3399 target = 0.101751 restraints weight = 56381.331| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 51)----------------| | r_work = 0.3451 r_free = 0.3451 target = 0.105242 restraints weight = 25506.988| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3483 r_free = 0.3483 target = 0.107402 restraints weight = 14198.855| |-----------------------------------------------------------------------------| r_work (final): 0.3472 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7367 moved from start: 0.5329 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.092 28924 Z= 0.177 Angle : 0.779 15.551 39240 Z= 0.375 Chirality : 0.049 0.294 4380 Planarity : 0.005 0.066 5032 Dihedral : 6.857 110.960 4016 Min Nonbonded Distance : 1.828 Molprobity Statistics. All-atom Clashscore : 14.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.46 % Favored : 95.54 % Rotamer: Outliers : 4.41 % Allowed : 26.33 % Favored : 69.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.71 (0.14), residues: 3568 helix: -0.23 (0.13), residues: 1496 sheet: -1.36 (0.22), residues: 568 loop : -0.11 (0.18), residues: 1504 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.100 0.002 TRP R 340 HIS 0.010 0.001 HIS R 88 PHE 0.037 0.001 PHE U 352 TYR 0.036 0.002 TYR R 279 ARG 0.009 0.001 ARG J 95 Details of bonding type rmsd hydrogen bonds : bond 0.03413 ( 1120) hydrogen bonds : angle 5.32441 ( 2940) covalent geometry : bond 0.00387 (28924) covalent geometry : angle 0.77941 (39240) *********************** 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 1566 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 133 poor density : 1433 time to evaluate : 3.116 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 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: B 535 MET cc_start: 0.7811 (ptp) cc_final: 0.7453 (ptp) REVERT: B 606 LEU cc_start: 0.8260 (tp) cc_final: 0.7986 (tp) REVERT: B 612 HIS cc_start: 0.8396 (m-70) cc_final: 0.7934 (m90) REVERT: B 615 GLN cc_start: 0.7525 (mp10) cc_final: 0.6524 (mp10) REVERT: B 619 LEU cc_start: 0.8438 (mt) cc_final: 0.8112 (mt) REVERT: B 643 LEU cc_start: 0.7700 (mt) cc_final: 0.7327 (mt) REVERT: A 543 ARG cc_start: 0.7867 (ttt-90) cc_final: 0.7526 (ttt90) REVERT: A 547 LEU cc_start: 0.7857 (OUTLIER) cc_final: 0.7554 (mp) REVERT: A 566 ARG cc_start: 0.7265 (OUTLIER) cc_final: 0.6989 (pmt-80) REVERT: A 579 ASP cc_start: 0.7663 (p0) cc_final: 0.7400 (p0) REVERT: A 586 LEU cc_start: 0.8057 (OUTLIER) cc_final: 0.7830 (tp) REVERT: A 604 GLU cc_start: 0.7408 (OUTLIER) cc_final: 0.7168 (mp0) REVERT: A 612 HIS cc_start: 0.8377 (m-70) cc_final: 0.8051 (m90) REVERT: A 621 GLU cc_start: 0.8010 (tt0) cc_final: 0.7767 (tt0) REVERT: A 650 LEU cc_start: 0.8004 (mt) cc_final: 0.7722 (mt) REVERT: C 526 LEU cc_start: 0.8365 (mt) cc_final: 0.8128 (mt) REVERT: C 615 GLN cc_start: 0.7037 (mp10) cc_final: 0.6427 (mp10) REVERT: C 643 LEU cc_start: 0.7751 (mt) cc_final: 0.7448 (mt) REVERT: C 647 LEU cc_start: 0.8137 (mm) cc_final: 0.7828 (mm) REVERT: I 521 LYS cc_start: 0.8015 (pttp) cc_final: 0.7702 (pttp) REVERT: I 538 MET cc_start: 0.5721 (OUTLIER) cc_final: 0.5174 (ppp) REVERT: I 539 HIS cc_start: 0.6080 (OUTLIER) cc_final: 0.5443 (m90) REVERT: I 566 ARG cc_start: 0.7384 (OUTLIER) cc_final: 0.7111 (pmt-80) REVERT: I 615 GLN cc_start: 0.7570 (mp10) cc_final: 0.7281 (mp10) REVERT: I 657 ARG cc_start: 0.7378 (mmm-85) cc_final: 0.6912 (mmm-85) REVERT: J 44 MET cc_start: 0.7430 (mmp) cc_final: 0.7154 (mmm) REVERT: J 59 GLN cc_start: 0.8144 (mm-40) cc_final: 0.7773 (mm-40) REVERT: J 61 LYS cc_start: 0.8658 (mtpp) cc_final: 0.8237 (mtpp) REVERT: J 62 ARG cc_start: 0.8518 (ptp90) cc_final: 0.7944 (ptp-170) REVERT: J 68 LYS cc_start: 0.7794 (ptpp) cc_final: 0.7294 (ptpp) REVERT: J 78 ASN cc_start: 0.7438 (t0) cc_final: 0.6869 (t0) REVERT: J 92 ASN cc_start: 0.8305 (m110) cc_final: 0.7815 (t0) REVERT: J 95 ARG cc_start: 0.7987 (mtt90) cc_final: 0.7662 (ttm-80) REVERT: J 107 GLU cc_start: 0.7593 (OUTLIER) cc_final: 0.5648 (pt0) REVERT: J 116 ARG cc_start: 0.8134 (mtp180) cc_final: 0.6723 (mmm-85) REVERT: J 117 GLU cc_start: 0.7631 (mt-10) cc_final: 0.7293 (mm-30) REVERT: J 122 ILE cc_start: 0.8497 (OUTLIER) cc_final: 0.7987 (tp) REVERT: J 136 ILE cc_start: 0.8724 (mp) cc_final: 0.8287 (tp) REVERT: J 143 TYR cc_start: 0.7771 (m-80) cc_final: 0.7426 (m-80) REVERT: J 165 ILE cc_start: 0.8494 (tt) cc_final: 0.8169 (mt) REVERT: J 166 TYR cc_start: 0.7994 (t80) cc_final: 0.7325 (t80) REVERT: J 183 ARG cc_start: 0.7379 (ttm110) cc_final: 0.6670 (tpp80) REVERT: J 187 ASP cc_start: 0.7250 (m-30) cc_final: 0.6819 (m-30) REVERT: J 213 LYS cc_start: 0.8318 (ttpt) cc_final: 0.7980 (ttpt) REVERT: J 221 LEU cc_start: 0.8578 (tp) cc_final: 0.8319 (tt) REVERT: J 226 GLU cc_start: 0.7232 (OUTLIER) cc_final: 0.6345 (tm-30) REVERT: J 238 LYS cc_start: 0.8425 (mmmm) cc_final: 0.7837 (mtmm) REVERT: J 253 GLU cc_start: 0.7648 (mp0) cc_final: 0.7300 (mp0) REVERT: J 254 ARG cc_start: 0.8153 (ttp-170) cc_final: 0.7562 (ptm160) REVERT: J 279 TYR cc_start: 0.8124 (t80) cc_final: 0.7339 (t80) REVERT: J 283 MET cc_start: 0.7405 (mmp) cc_final: 0.7139 (mmm) REVERT: J 284 LYS cc_start: 0.8574 (mttm) cc_final: 0.8011 (mmtt) REVERT: J 286 ASP cc_start: 0.7147 (t0) cc_final: 0.6866 (t0) REVERT: J 289 ILE cc_start: 0.8145 (mp) cc_final: 0.7598 (mp) REVERT: J 290 ARG cc_start: 0.7862 (mtt90) cc_final: 0.7239 (mtt-85) REVERT: J 291 LYS cc_start: 0.8352 (tttm) cc_final: 0.7755 (mmtt) REVERT: J 293 LEU cc_start: 0.8295 (mm) cc_final: 0.7952 (tp) REVERT: J 294 TYR cc_start: 0.8125 (m-10) cc_final: 0.7837 (m-80) REVERT: J 313 MET cc_start: 0.8014 (mmm) cc_final: 0.7528 (mmm) REVERT: J 317 ILE cc_start: 0.8633 (tt) cc_final: 0.8382 (tp) REVERT: J 328 LYS cc_start: 0.7640 (mmtt) cc_final: 0.7258 (mmtt) REVERT: J 346 LEU cc_start: 0.8834 (tp) cc_final: 0.8579 (tp) REVERT: J 367 PRO cc_start: 0.7841 (Cg_exo) cc_final: 0.7321 (Cg_endo) REVERT: L 34 ILE cc_start: 0.8698 (mt) cc_final: 0.8063 (tp) REVERT: L 39 ARG cc_start: 0.7374 (OUTLIER) cc_final: 0.6950 (ptp90) REVERT: L 47 MET cc_start: 0.5011 (tpp) cc_final: 0.4754 (tpp) REVERT: L 61 LYS cc_start: 0.8183 (mtpp) cc_final: 0.7849 (mtpp) REVERT: L 76 ILE cc_start: 0.8603 (mt) cc_final: 0.7991 (mm) REVERT: L 78 ASN cc_start: 0.8264 (t0) cc_final: 0.8061 (t0) REVERT: L 79 TRP cc_start: 0.8708 (m100) cc_final: 0.8039 (m100) REVERT: L 82 MET cc_start: 0.7845 (tpt) cc_final: 0.7396 (tpt) REVERT: L 83 GLU cc_start: 0.7988 (mt-10) cc_final: 0.7537 (mt-10) REVERT: L 88 HIS cc_start: 0.8616 (t70) cc_final: 0.8071 (t-90) REVERT: L 91 TYR cc_start: 0.7948 (m-80) cc_final: 0.7745 (m-80) REVERT: L 92 ASN cc_start: 0.7635 (m110) cc_final: 0.7031 (m110) REVERT: L 93 GLU cc_start: 0.7540 (tt0) cc_final: 0.7292 (mt-10) REVERT: L 99 GLU cc_start: 0.7808 (pm20) cc_final: 0.7571 (pm20) REVERT: L 119 MET cc_start: 0.7750 (ttm) cc_final: 0.7420 (ttp) REVERT: L 162 ASN cc_start: 0.7504 (m-40) cc_final: 0.7127 (m-40) REVERT: L 176 MET cc_start: 0.6684 (mtp) cc_final: 0.6206 (mtp) REVERT: L 191 LYS cc_start: 0.8519 (mtpt) cc_final: 0.8058 (ttpp) REVERT: L 192 ILE cc_start: 0.8764 (pt) cc_final: 0.8410 (tp) REVERT: L 207 GLU cc_start: 0.7760 (tp30) cc_final: 0.7411 (tp30) REVERT: L 211 ASP cc_start: 0.7920 (m-30) cc_final: 0.7411 (m-30) REVERT: L 221 LEU cc_start: 0.8551 (tp) cc_final: 0.8324 (tp) REVERT: L 223 PHE cc_start: 0.8336 (t80) cc_final: 0.8128 (t80) REVERT: L 227 MET cc_start: 0.8222 (mmm) cc_final: 0.7829 (mmm) REVERT: L 236 LEU cc_start: 0.7360 (tp) cc_final: 0.6894 (tp) REVERT: L 254 ARG cc_start: 0.7998 (ttp-110) cc_final: 0.7715 (ttp-110) REVERT: L 259 GLU cc_start: 0.7363 (mm-30) cc_final: 0.7061 (mm-30) REVERT: L 263 GLN cc_start: 0.8013 (mp10) cc_final: 0.7098 (mp10) REVERT: L 276 GLU cc_start: 0.7506 (tt0) cc_final: 0.6977 (tt0) REVERT: L 280 ASN cc_start: 0.8303 (m-40) cc_final: 0.7767 (m-40) REVERT: L 283 MET cc_start: 0.7399 (mmm) cc_final: 0.7156 (mmp) REVERT: L 289 ILE cc_start: 0.8577 (mt) cc_final: 0.8173 (pt) REVERT: L 291 LYS cc_start: 0.8707 (tttm) cc_final: 0.8333 (tttm) REVERT: L 293 LEU cc_start: 0.8574 (OUTLIER) cc_final: 0.8282 (mt) REVERT: L 314 GLN cc_start: 0.8264 (tt0) cc_final: 0.7952 (tt0) REVERT: L 315 LYS cc_start: 0.8458 (ttmm) cc_final: 0.8207 (ttmm) REVERT: L 316 GLU cc_start: 0.7622 (tp30) cc_final: 0.7410 (tp30) REVERT: L 328 LYS cc_start: 0.8097 (mmtt) cc_final: 0.7518 (mmtt) REVERT: L 337 TYR cc_start: 0.8087 (m-10) cc_final: 0.7778 (m-10) REVERT: L 340 TRP cc_start: 0.8043 (t60) cc_final: 0.7534 (t60) REVERT: L 359 LYS cc_start: 0.8326 (ttmm) cc_final: 0.7948 (ttmm) REVERT: L 368 SER cc_start: 0.8733 (p) cc_final: 0.8161 (t) REVERT: M 17 VAL cc_start: 0.8849 (OUTLIER) cc_final: 0.8517 (p) REVERT: M 18 LYS cc_start: 0.8261 (OUTLIER) cc_final: 0.7971 (mttp) REVERT: M 24 ASP cc_start: 0.7205 (t0) cc_final: 0.6635 (t0) REVERT: M 37 ARG cc_start: 0.8300 (mmt90) cc_final: 0.7657 (mpt180) REVERT: M 44 MET cc_start: 0.7548 (mmm) cc_final: 0.7271 (mmm) REVERT: M 50 LYS cc_start: 0.8098 (tptt) cc_final: 0.7782 (tptt) REVERT: M 54 VAL cc_start: 0.8491 (m) cc_final: 0.8072 (p) REVERT: M 61 LYS cc_start: 0.8648 (mtpp) cc_final: 0.8163 (mtmm) REVERT: M 67 LEU cc_start: 0.8111 (mt) cc_final: 0.7758 (mm) REVERT: M 68 LYS cc_start: 0.8030 (ptpp) cc_final: 0.7787 (ptpp) REVERT: M 79 TRP cc_start: 0.8026 (m100) cc_final: 0.7273 (m100) REVERT: M 82 MET cc_start: 0.7851 (tpt) cc_final: 0.7333 (tpp) REVERT: M 85 ILE cc_start: 0.8816 (tt) cc_final: 0.8540 (tt) REVERT: M 99 GLU cc_start: 0.7488 (mp0) cc_final: 0.6615 (mp0) REVERT: M 100 GLU cc_start: 0.6714 (tm-30) cc_final: 0.5986 (tm-30) REVERT: M 101 HIS cc_start: 0.8171 (m90) cc_final: 0.7832 (m-70) REVERT: M 105 LEU cc_start: 0.8382 (mt) cc_final: 0.8055 (mm) REVERT: M 117 GLU cc_start: 0.7972 (mt-10) cc_final: 0.7607 (mt-10) REVERT: M 121 GLN cc_start: 0.7874 (tm-30) cc_final: 0.6655 (tp40) REVERT: M 125 GLU cc_start: 0.6916 (mp0) cc_final: 0.6295 (mp0) REVERT: M 128 ASN cc_start: 0.7639 (m-40) cc_final: 0.6692 (p0) REVERT: M 148 THR cc_start: 0.7843 (m) cc_final: 0.7504 (t) REVERT: M 187 ASP cc_start: 0.7748 (m-30) cc_final: 0.7523 (m-30) REVERT: M 199 SER cc_start: 0.8806 (t) cc_final: 0.8500 (p) REVERT: M 207 GLU cc_start: 0.8076 (tp30) cc_final: 0.7829 (tp30) REVERT: M 214 GLU cc_start: 0.7845 (pt0) cc_final: 0.7486 (pt0) REVERT: M 224 GLU cc_start: 0.7837 (mm-30) cc_final: 0.7524 (mm-30) REVERT: M 226 GLU cc_start: 0.7703 (mm-30) cc_final: 0.7409 (tp30) REVERT: M 241 GLU cc_start: 0.6777 (pp20) cc_final: 0.6503 (pp20) REVERT: M 250 ILE cc_start: 0.8368 (tp) cc_final: 0.7880 (mp) REVERT: M 252 ASN cc_start: 0.8168 (p0) cc_final: 0.7712 (p0) REVERT: M 276 GLU cc_start: 0.8017 (tt0) cc_final: 0.7761 (tt0) REVERT: M 280 ASN cc_start: 0.7734 (m110) cc_final: 0.7434 (m110) REVERT: M 283 MET cc_start: 0.7685 (mmm) cc_final: 0.6966 (mmm) REVERT: M 284 LYS cc_start: 0.8299 (mttm) cc_final: 0.7943 (ttmt) REVERT: M 288 ASP cc_start: 0.7488 (t0) cc_final: 0.7032 (t0) REVERT: M 290 ARG cc_start: 0.8068 (mtt180) cc_final: 0.7504 (mtt180) REVERT: M 297 ASN cc_start: 0.7933 (m-40) cc_final: 0.7474 (m-40) REVERT: M 328 LYS cc_start: 0.7957 (mmtt) cc_final: 0.7296 (mmtp) REVERT: M 346 LEU cc_start: 0.8493 (tp) cc_final: 0.8042 (tt) REVERT: M 352 PHE cc_start: 0.7241 (t80) cc_final: 0.6934 (t80) REVERT: M 356 TRP cc_start: 0.7423 (m100) cc_final: 0.6991 (m100) REVERT: M 364 GLU cc_start: 0.8288 (pm20) cc_final: 0.7715 (pm20) REVERT: N 9 VAL cc_start: 0.7813 (m) cc_final: 0.7563 (p) REVERT: N 17 VAL cc_start: 0.8488 (t) cc_final: 0.8263 (p) REVERT: N 18 LYS cc_start: 0.7588 (mtmm) cc_final: 0.7361 (mtmm) REVERT: N 31 PHE cc_start: 0.7699 (p90) cc_final: 0.6966 (p90) REVERT: N 34 ILE cc_start: 0.8506 (mt) cc_final: 0.8102 (tp) REVERT: N 57 GLU cc_start: 0.7855 (pt0) cc_final: 0.7515 (pt0) REVERT: N 61 LYS cc_start: 0.8849 (mtmt) cc_final: 0.8643 (mtmt) REVERT: N 66 THR cc_start: 0.8186 (OUTLIER) cc_final: 0.7762 (p) REVERT: N 69 TYR cc_start: 0.8737 (m-80) cc_final: 0.8476 (m-80) REVERT: N 93 GLU cc_start: 0.7340 (pt0) cc_final: 0.6975 (pt0) REVERT: N 100 GLU cc_start: 0.7438 (tm-30) cc_final: 0.6948 (tm-30) REVERT: N 117 GLU cc_start: 0.8014 (mt-10) cc_final: 0.7650 (mt-10) REVERT: N 118 LYS cc_start: 0.8338 (tptm) cc_final: 0.7292 (tptm) REVERT: N 121 GLN cc_start: 0.7752 (tm-30) cc_final: 0.7324 (tm-30) REVERT: N 123 MET cc_start: 0.7780 (tpt) cc_final: 0.7300 (tpt) REVERT: N 154 ASP cc_start: 0.8240 (t0) cc_final: 0.8013 (t0) REVERT: N 167 GLU cc_start: 0.7570 (pt0) cc_final: 0.7048 (pt0) REVERT: N 175 ILE cc_start: 0.8825 (mt) cc_final: 0.8428 (tt) REVERT: N 183 ARG cc_start: 0.7479 (mmm-85) cc_final: 0.7075 (mmm-85) REVERT: N 186 THR cc_start: 0.7958 (m) cc_final: 0.7377 (m) REVERT: N 191 LYS cc_start: 0.8410 (mtpt) cc_final: 0.7637 (mtpt) REVERT: N 195 GLU cc_start: 0.7557 (mm-30) cc_final: 0.7223 (mm-30) REVERT: N 206 ARG cc_start: 0.7937 (ttm170) cc_final: 0.7689 (ttm170) REVERT: N 207 GLU cc_start: 0.7539 (tp30) cc_final: 0.6623 (tp30) REVERT: N 211 ASP cc_start: 0.7637 (m-30) cc_final: 0.6531 (m-30) REVERT: N 213 LYS cc_start: 0.8647 (ttpt) cc_final: 0.8218 (ttpt) REVERT: N 225 ASN cc_start: 0.8721 (t0) cc_final: 0.8332 (t0) REVERT: N 226 GLU cc_start: 0.7501 (OUTLIER) cc_final: 0.6828 (tm-30) REVERT: N 229 THR cc_start: 0.8375 (m) cc_final: 0.8150 (p) REVERT: N 253 GLU cc_start: 0.7711 (mp0) cc_final: 0.7441 (mp0) REVERT: N 263 GLN cc_start: 0.7893 (mp10) cc_final: 0.6993 (mt0) REVERT: N 266 PHE cc_start: 0.8195 (m-10) cc_final: 0.7783 (m-10) REVERT: N 276 GLU cc_start: 0.7728 (tt0) cc_final: 0.7260 (tt0) REVERT: N 292 ASP cc_start: 0.8191 (m-30) cc_final: 0.7512 (m-30) REVERT: N 296 ASN cc_start: 0.8306 (m-40) cc_final: 0.8017 (m110) REVERT: N 305 MET cc_start: 0.8271 (mmm) cc_final: 0.7961 (mmm) REVERT: N 312 ARG cc_start: 0.8089 (tpt-90) cc_final: 0.7598 (tpp80) REVERT: N 316 GLU cc_start: 0.7971 (tp30) cc_final: 0.6784 (tp30) REVERT: N 334 GLU cc_start: 0.8087 (mp0) cc_final: 0.7610 (mp0) REVERT: N 345 ILE cc_start: 0.8829 (tt) cc_final: 0.8577 (tt) REVERT: N 349 LEU cc_start: 0.8463 (OUTLIER) cc_final: 0.8025 (mt) REVERT: N 358 THR cc_start: 0.7977 (p) cc_final: 0.7430 (t) REVERT: N 361 GLU cc_start: 0.7955 (pt0) cc_final: 0.7517 (pt0) REVERT: N 369 ILE cc_start: 0.8669 (tp) cc_final: 0.8224 (tp) REVERT: N 372 ARG cc_start: 0.8042 (mtm-85) cc_final: 0.7793 (mtm-85) REVERT: R 11 ASP cc_start: 0.7525 (t0) cc_final: 0.7223 (t0) REVERT: R 50 LYS cc_start: 0.8370 (tptt) cc_final: 0.7725 (tptt) REVERT: R 62 ARG cc_start: 0.8320 (ptt180) cc_final: 0.7996 (ptt-90) REVERT: R 69 TYR cc_start: 0.7764 (m-80) cc_final: 0.7318 (m-10) REVERT: R 92 ASN cc_start: 0.8029 (m110) cc_final: 0.7605 (m110) REVERT: R 105 LEU cc_start: 0.8261 (mt) cc_final: 0.7885 (mm) REVERT: R 115 ASN cc_start: 0.7939 (t0) cc_final: 0.7528 (t0) REVERT: R 136 ILE cc_start: 0.8486 (mp) cc_final: 0.8127 (mt) REVERT: R 148 THR cc_start: 0.8071 (OUTLIER) cc_final: 0.7787 (p) REVERT: R 159 VAL cc_start: 0.8457 (p) cc_final: 0.8009 (t) REVERT: R 176 MET cc_start: 0.6732 (mtp) cc_final: 0.6503 (mtp) REVERT: R 183 ARG cc_start: 0.7595 (OUTLIER) cc_final: 0.7294 (mtt180) REVERT: R 191 LYS cc_start: 0.8547 (mtpt) cc_final: 0.8198 (mtpt) REVERT: R 192 ILE cc_start: 0.8661 (pt) cc_final: 0.8043 (mm) REVERT: R 205 GLU cc_start: 0.7510 (mp0) cc_final: 0.7017 (mp0) REVERT: R 206 ARG cc_start: 0.7849 (OUTLIER) cc_final: 0.7649 (ttp-110) REVERT: R 210 ARG cc_start: 0.8500 (ttp-110) cc_final: 0.8173 (ttp-110) REVERT: R 218 TYR cc_start: 0.7730 (p90) cc_final: 0.7511 (p90) REVERT: R 223 PHE cc_start: 0.8136 (t80) cc_final: 0.7329 (t80) REVERT: R 224 GLU cc_start: 0.7827 (mm-30) cc_final: 0.7276 (mm-30) REVERT: R 226 GLU cc_start: 0.7562 (tm-30) cc_final: 0.7117 (tm-30) REVERT: R 238 LYS cc_start: 0.8048 (OUTLIER) cc_final: 0.7505 (mtmt) REVERT: R 240 TYR cc_start: 0.7392 (t80) cc_final: 0.6966 (t80) REVERT: R 254 ARG cc_start: 0.8279 (ttp80) cc_final: 0.8007 (mtp180) REVERT: R 255 PHE cc_start: 0.6817 (p90) cc_final: 0.6068 (p90) REVERT: R 265 SER cc_start: 0.8489 (p) cc_final: 0.8263 (p) REVERT: R 275 HIS cc_start: 0.8409 (p90) cc_final: 0.7265 (p-80) REVERT: R 278 THR cc_start: 0.8261 (m) cc_final: 0.7936 (p) REVERT: R 292 ASP cc_start: 0.7899 (m-30) cc_final: 0.7612 (m-30) REVERT: R 297 ASN cc_start: 0.6946 (m-40) cc_final: 0.6494 (m-40) REVERT: R 315 LYS cc_start: 0.8661 (tmmt) cc_final: 0.8319 (ptmm) REVERT: R 316 GLU cc_start: 0.8169 (tp30) cc_final: 0.7673 (tp30) REVERT: R 328 LYS cc_start: 0.8535 (mmtt) cc_final: 0.8168 (mmtt) REVERT: R 330 ILE cc_start: 0.8349 (mm) cc_final: 0.7864 (tt) REVERT: R 349 LEU cc_start: 0.8961 (OUTLIER) cc_final: 0.8473 (mp) REVERT: R 353 GLN cc_start: 0.7666 (mp10) cc_final: 0.7142 (mp10) REVERT: R 361 GLU cc_start: 0.7952 (pt0) cc_final: 0.7678 (pt0) REVERT: S 21 PHE cc_start: 0.7605 (m-80) cc_final: 0.6624 (m-80) REVERT: S 24 ASP cc_start: 0.7133 (t0) cc_final: 0.6653 (t0) REVERT: S 31 PHE cc_start: 0.7913 (p90) cc_final: 0.7485 (p90) REVERT: S 33 SER cc_start: 0.8518 (t) cc_final: 0.7982 (p) REVERT: S 49 GLN cc_start: 0.7786 (pt0) cc_final: 0.7568 (pm20) REVERT: S 64 ILE cc_start: 0.8783 (pt) cc_final: 0.8565 (pt) REVERT: S 72 GLU cc_start: 0.7548 (pt0) cc_final: 0.7154 (pp20) REVERT: S 83 GLU cc_start: 0.8138 (mt-10) cc_final: 0.7600 (mt-10) REVERT: S 85 ILE cc_start: 0.8796 (tt) cc_final: 0.8146 (pt) REVERT: S 91 TYR cc_start: 0.8268 (m-80) cc_final: 0.7780 (m-80) REVERT: S 99 GLU cc_start: 0.7321 (mp0) cc_final: 0.7011 (mp0) REVERT: S 107 GLU cc_start: 0.6998 (pt0) cc_final: 0.6755 (pt0) REVERT: S 109 PRO cc_start: 0.8375 (Cg_endo) cc_final: 0.7879 (Cg_exo) REVERT: S 113 LYS cc_start: 0.8202 (mttm) cc_final: 0.7636 (mttm) REVERT: S 125 GLU cc_start: 0.6949 (mp0) cc_final: 0.6079 (mp0) REVERT: S 134 VAL cc_start: 0.8157 (m) cc_final: 0.7854 (p) REVERT: S 140 LEU cc_start: 0.8646 (mt) cc_final: 0.8433 (mt) REVERT: S 143 TYR cc_start: 0.8095 (m-80) cc_final: 0.7832 (m-80) REVERT: S 147 ARG cc_start: 0.6989 (ttp-110) cc_final: 0.6782 (ttp-110) REVERT: S 151 ILE cc_start: 0.8277 (OUTLIER) cc_final: 0.7893 (pt) REVERT: S 169 TYR cc_start: 0.7831 (m-80) cc_final: 0.7277 (m-80) REVERT: S 177 ARG cc_start: 0.7822 (ttt180) cc_final: 0.7406 (ttt180) REVERT: S 184 ASP cc_start: 0.7631 (m-30) cc_final: 0.7270 (m-30) REVERT: S 195 GLU cc_start: 0.7330 (mm-30) cc_final: 0.6721 (mm-30) REVERT: S 196 ARG cc_start: 0.7770 (mtt180) cc_final: 0.7444 (mtt180) REVERT: S 207 GLU cc_start: 0.6887 (tp30) cc_final: 0.6447 (tp30) REVERT: S 210 ARG cc_start: 0.7946 (ttp80) cc_final: 0.7699 (ttp80) REVERT: S 214 GLU cc_start: 0.7899 (pt0) cc_final: 0.7415 (pt0) REVERT: S 225 ASN cc_start: 0.8458 (t0) cc_final: 0.7919 (t0) REVERT: S 226 GLU cc_start: 0.7450 (tm-30) cc_final: 0.7239 (tm-30) REVERT: S 255 PHE cc_start: 0.8261 (p90) cc_final: 0.7443 (p90) REVERT: S 263 GLN cc_start: 0.8189 (mm-40) cc_final: 0.7802 (mt0) REVERT: S 282 ILE cc_start: 0.8757 (mt) cc_final: 0.8508 (mt) REVERT: S 284 LYS cc_start: 0.8455 (ttmm) cc_final: 0.8101 (ttmm) REVERT: S 286 ASP cc_start: 0.7049 (m-30) cc_final: 0.6677 (m-30) REVERT: S 288 ASP cc_start: 0.7323 (t0) cc_final: 0.6977 (t0) REVERT: S 290 ARG cc_start: 0.8494 (mtt-85) cc_final: 0.8103 (mmt90) REVERT: S 292 ASP cc_start: 0.7819 (m-30) cc_final: 0.7490 (m-30) REVERT: S 296 ASN cc_start: 0.8122 (m-40) cc_final: 0.7788 (m-40) REVERT: S 297 ASN cc_start: 0.7465 (m-40) cc_final: 0.7089 (m-40) REVERT: S 313 MET cc_start: 0.8117 (tpp) cc_final: 0.7791 (tpp) REVERT: S 337 TYR cc_start: 0.7191 (m-10) cc_final: 0.6710 (m-80) REVERT: S 346 LEU cc_start: 0.8476 (tp) cc_final: 0.7857 (tt) REVERT: S 349 LEU cc_start: 0.8547 (OUTLIER) cc_final: 0.8219 (mt) REVERT: S 360 GLN cc_start: 0.7473 (pp30) cc_final: 0.7189 (pp30) REVERT: S 370 VAL cc_start: 0.8777 (m) cc_final: 0.8501 (p) REVERT: U 12 ASN cc_start: 0.8020 (m-40) cc_final: 0.7680 (m-40) REVERT: U 28 ARG cc_start: 0.7695 (tpp80) cc_final: 0.7266 (tpp80) REVERT: U 40 HIS cc_start: 0.8403 (m90) cc_final: 0.8101 (m90) REVERT: U 51 ASP cc_start: 0.8299 (p0) cc_final: 0.8054 (p0) REVERT: U 62 ARG cc_start: 0.8133 (ptt180) cc_final: 0.7766 (ptp90) REVERT: U 67 LEU cc_start: 0.8001 (OUTLIER) cc_final: 0.7655 (tp) REVERT: U 68 LYS cc_start: 0.7913 (ptpp) cc_final: 0.7282 (ttpp) REVERT: U 77 THR cc_start: 0.7899 (m) cc_final: 0.7693 (p) REVERT: U 113 LYS cc_start: 0.8178 (mttm) cc_final: 0.7833 (mttt) REVERT: U 117 GLU cc_start: 0.7821 (mt-10) cc_final: 0.7464 (mt-10) REVERT: U 118 LYS cc_start: 0.8154 (tptm) cc_final: 0.7355 (tptm) REVERT: U 122 ILE cc_start: 0.8573 (OUTLIER) cc_final: 0.8320 (tt) REVERT: U 134 VAL cc_start: 0.8100 (t) cc_final: 0.7852 (m) REVERT: U 139 VAL cc_start: 0.8194 (m) cc_final: 0.7665 (t) REVERT: U 143 TYR cc_start: 0.8368 (m-80) cc_final: 0.7168 (m-80) REVERT: U 171 LEU cc_start: 0.8455 (mm) cc_final: 0.8046 (tp) REVERT: U 176 MET cc_start: 0.6767 (mtp) cc_final: 0.6394 (mtp) REVERT: U 184 ASP cc_start: 0.7932 (m-30) cc_final: 0.7648 (m-30) REVERT: U 191 LYS cc_start: 0.8633 (mtpt) cc_final: 0.8281 (tttp) REVERT: U 196 ARG cc_start: 0.7578 (ttm-80) cc_final: 0.7342 (ttm-80) REVERT: U 205 GLU cc_start: 0.7029 (mp0) cc_final: 0.6601 (mp0) REVERT: U 214 GLU cc_start: 0.8247 (pt0) cc_final: 0.7848 (pt0) REVERT: U 222 ASP cc_start: 0.7602 (t0) cc_final: 0.7356 (t0) REVERT: U 224 GLU cc_start: 0.8593 (tp30) cc_final: 0.8223 (mm-30) REVERT: U 240 TYR cc_start: 0.8098 (t80) cc_final: 0.7781 (t80) REVERT: U 259 GLU cc_start: 0.8089 (OUTLIER) cc_final: 0.7395 (tp30) REVERT: U 265 SER cc_start: 0.8567 (p) cc_final: 0.8318 (p) REVERT: U 276 GLU cc_start: 0.7550 (tt0) cc_final: 0.7286 (tt0) REVERT: U 277 THR cc_start: 0.7464 (p) cc_final: 0.6719 (m) REVERT: U 284 LYS cc_start: 0.8020 (mttm) cc_final: 0.7736 (mttm) REVERT: U 289 ILE cc_start: 0.8285 (mp) cc_final: 0.8056 (mm) REVERT: U 303 THR cc_start: 0.8280 (m) cc_final: 0.8048 (p) REVERT: U 309 ILE cc_start: 0.8601 (tp) cc_final: 0.8261 (tt) REVERT: U 315 LYS cc_start: 0.7980 (tmmt) cc_final: 0.7642 (tmmt) REVERT: U 326 LYS cc_start: 0.8281 (ptpp) cc_final: 0.8069 (ptpp) REVERT: U 340 TRP cc_start: 0.7996 (t60) cc_final: 0.7238 (t60) REVERT: U 356 TRP cc_start: 0.7118 (m100) cc_final: 0.6741 (m100) REVERT: U 359 LYS cc_start: 0.8184 (ttmm) cc_final: 0.7756 (ttmm) REVERT: W 30 VAL cc_start: 0.8614 (p) cc_final: 0.8361 (m) REVERT: W 61 LYS cc_start: 0.8470 (mtpp) cc_final: 0.8145 (mtpp) REVERT: W 68 LYS cc_start: 0.8495 (mtmm) cc_final: 0.8138 (mtpp) REVERT: W 69 TYR cc_start: 0.8313 (m-80) cc_final: 0.7668 (m-80) REVERT: W 83 GLU cc_start: 0.7649 (mt-10) cc_final: 0.7334 (mt-10) REVERT: W 110 LEU cc_start: 0.8291 (mp) cc_final: 0.8022 (tp) REVERT: W 118 LYS cc_start: 0.8478 (tptm) cc_final: 0.7647 (tptm) REVERT: W 153 LEU cc_start: 0.7756 (mm) cc_final: 0.7462 (mm) REVERT: W 163 VAL cc_start: 0.8544 (t) cc_final: 0.8271 (m) REVERT: W 165 ILE cc_start: 0.8521 (OUTLIER) cc_final: 0.8272 (tt) REVERT: W 167 GLU cc_start: 0.7746 (OUTLIER) cc_final: 0.7462 (pp20) REVERT: W 176 MET cc_start: 0.6758 (mtt) cc_final: 0.6012 (mtt) REVERT: W 191 LYS cc_start: 0.8608 (mtpt) cc_final: 0.7895 (mtpt) REVERT: W 195 GLU cc_start: 0.7552 (mm-30) cc_final: 0.7299 (mm-30) REVERT: W 214 GLU cc_start: 0.7747 (pt0) cc_final: 0.6955 (pp20) REVERT: W 215 LYS cc_start: 0.8428 (mmtt) cc_final: 0.7234 (mmtt) REVERT: W 223 PHE cc_start: 0.8485 (t80) cc_final: 0.7942 (t80) REVERT: W 253 GLU cc_start: 0.8067 (mp0) cc_final: 0.7532 (mp0) REVERT: W 260 THR cc_start: 0.8656 (m) cc_final: 0.8341 (t) REVERT: W 276 GLU cc_start: 0.8118 (tt0) cc_final: 0.7711 (tt0) REVERT: W 280 ASN cc_start: 0.8434 (m110) cc_final: 0.8149 (m110) REVERT: W 281 SER cc_start: 0.8332 (t) cc_final: 0.7248 (m) REVERT: W 283 MET cc_start: 0.7731 (mmm) cc_final: 0.7499 (mmm) REVERT: W 284 LYS cc_start: 0.8231 (mttm) cc_final: 0.7883 (mttm) REVERT: W 291 LYS cc_start: 0.8882 (tttm) cc_final: 0.8576 (mmtt) REVERT: W 293 LEU cc_start: 0.7938 (mt) cc_final: 0.7608 (mt) REVERT: W 299 MET cc_start: 0.7114 (mmm) cc_final: 0.6728 (mmm) REVERT: W 305 MET cc_start: 0.7892 (mmm) cc_final: 0.7223 (mmm) REVERT: W 312 ARG cc_start: 0.7888 (tpt170) cc_final: 0.7658 (tpt170) REVERT: W 314 GLN cc_start: 0.8023 (tm-30) cc_final: 0.7643 (tm-30) REVERT: W 316 GLU cc_start: 0.7957 (tp30) cc_final: 0.7628 (tp30) REVERT: W 317 ILE cc_start: 0.8393 (mt) cc_final: 0.8151 (mm) REVERT: W 320 LEU cc_start: 0.8398 (mp) cc_final: 0.8092 (tp) REVERT: W 335 ARG cc_start: 0.7047 (mtm-85) cc_final: 0.6693 (mtm110) REVERT: W 336 LYS cc_start: 0.8145 (tttp) cc_final: 0.7672 (tttp) REVERT: W 357 ILE cc_start: 0.7422 (mt) cc_final: 0.7218 (mm) REVERT: W 372 ARG cc_start: 0.8081 (mtt90) cc_final: 0.7855 (mtt180) outliers start: 133 outliers final: 80 residues processed: 1478 average time/residue: 0.4771 time to fit residues: 1060.8318 Evaluate side-chains 1520 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 109 poor density : 1411 time to evaluate : 3.000 ------------------------------------------------------------------------------- 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 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 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 538 MET Chi-restraints excluded: chain I residue 539 HIS Chi-restraints excluded: chain I residue 566 ARG 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 72 GLU Chi-restraints excluded: chain J residue 107 GLU Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 185 LEU Chi-restraints excluded: chain J residue 215 LYS Chi-restraints excluded: chain J residue 226 GLU Chi-restraints excluded: chain J residue 266 PHE Chi-restraints excluded: chain J residue 299 MET 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 57 GLU Chi-restraints excluded: chain L residue 89 THR Chi-restraints excluded: chain L residue 139 VAL Chi-restraints excluded: chain L residue 293 LEU 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 18 LYS Chi-restraints excluded: chain M residue 59 GLN Chi-restraints excluded: chain M residue 72 GLU Chi-restraints excluded: chain M residue 94 LEU Chi-restraints excluded: chain M residue 116 ARG Chi-restraints excluded: chain M residue 119 MET 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 324 THR Chi-restraints excluded: chain M residue 358 THR 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 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 339 VAL Chi-restraints excluded: chain N residue 349 LEU Chi-restraints excluded: chain N residue 351 THR Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 89 THR Chi-restraints excluded: chain R residue 107 GLU Chi-restraints excluded: chain R residue 124 PHE Chi-restraints excluded: chain R residue 148 THR Chi-restraints excluded: chain R residue 165 ILE Chi-restraints excluded: chain R residue 183 ARG Chi-restraints excluded: chain R residue 206 ARG Chi-restraints excluded: chain R residue 238 LYS Chi-restraints excluded: chain R residue 241 GLU Chi-restraints excluded: chain R residue 247 VAL Chi-restraints excluded: chain R residue 320 LEU 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 R residue 370 VAL Chi-restraints excluded: chain S residue 54 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 320 LEU 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 17 VAL Chi-restraints excluded: chain U residue 67 LEU Chi-restraints excluded: chain U residue 122 ILE 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 259 GLU 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 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 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 Chi-restraints excluded: chain W residue 368 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 206 optimal weight: 2.9990 chunk 309 optimal weight: 3.9990 chunk 61 optimal weight: 0.9990 chunk 231 optimal weight: 1.9990 chunk 14 optimal weight: 3.9990 chunk 204 optimal weight: 0.9980 chunk 81 optimal weight: 7.9990 chunk 358 optimal weight: 3.9990 chunk 60 optimal weight: 0.7980 chunk 337 optimal weight: 0.8980 chunk 197 optimal weight: 0.9990 overall best weight: 0.9384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 615 GLN ** J 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 296 ASN M 88 HIS M 173 HIS ** N 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 115 ASN S 173 HIS ** U 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3661 r_free = 0.3661 target = 0.119550 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3413 r_free = 0.3413 target = 0.102537 restraints weight = 56327.477| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 48)----------------| | r_work = 0.3466 r_free = 0.3466 target = 0.106040 restraints weight = 25614.456| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 46)----------------| | r_work = 0.3498 r_free = 0.3498 target = 0.108219 restraints weight = 14295.888| |-----------------------------------------------------------------------------| r_work (final): 0.3483 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7349 moved from start: 0.5476 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 28924 Z= 0.157 Angle : 0.787 13.657 39240 Z= 0.375 Chirality : 0.049 0.321 4380 Planarity : 0.004 0.054 5032 Dihedral : 6.670 103.611 4016 Min Nonbonded Distance : 1.839 Molprobity Statistics. All-atom Clashscore : 14.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.60 % Favored : 95.40 % Rotamer: Outliers : 3.91 % Allowed : 27.16 % Favored : 68.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.63 (0.14), residues: 3568 helix: -0.11 (0.13), residues: 1496 sheet: -1.38 (0.22), residues: 568 loop : -0.09 (0.18), residues: 1504 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.085 0.002 TRP R 340 HIS 0.009 0.001 HIS R 88 PHE 0.025 0.001 PHE L 255 TYR 0.035 0.002 TYR N 279 ARG 0.009 0.001 ARG J 95 Details of bonding type rmsd hydrogen bonds : bond 0.03300 ( 1120) hydrogen bonds : angle 5.23800 ( 2940) covalent geometry : bond 0.00352 (28924) covalent geometry : angle 0.78659 (39240) *********************** 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 1518 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 118 poor density : 1400 time to evaluate : 2.971 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 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: B 535 MET cc_start: 0.7777 (ptp) cc_final: 0.7430 (ptp) REVERT: B 606 LEU cc_start: 0.8258 (tp) cc_final: 0.7984 (tp) REVERT: B 612 HIS cc_start: 0.8388 (m-70) cc_final: 0.7926 (m90) REVERT: B 615 GLN cc_start: 0.7537 (mp10) cc_final: 0.6562 (mp10) REVERT: B 619 LEU cc_start: 0.8442 (mt) cc_final: 0.8113 (mt) REVERT: B 643 LEU cc_start: 0.7686 (mt) cc_final: 0.7326 (mt) REVERT: A 543 ARG cc_start: 0.7852 (ttt-90) cc_final: 0.7507 (ttt90) REVERT: A 547 LEU cc_start: 0.7799 (OUTLIER) cc_final: 0.7497 (mp) REVERT: A 566 ARG cc_start: 0.7234 (OUTLIER) cc_final: 0.6968 (pmt-80) REVERT: A 579 ASP cc_start: 0.7687 (p0) cc_final: 0.7379 (p0) REVERT: A 586 LEU cc_start: 0.7984 (OUTLIER) cc_final: 0.7743 (tp) REVERT: A 604 GLU cc_start: 0.7466 (OUTLIER) cc_final: 0.7221 (mp0) REVERT: A 621 GLU cc_start: 0.8015 (tt0) cc_final: 0.7750 (tt0) REVERT: C 526 LEU cc_start: 0.8352 (mt) cc_final: 0.8121 (mt) REVERT: C 615 GLN cc_start: 0.7049 (mp10) cc_final: 0.6442 (mp10) REVERT: C 643 LEU cc_start: 0.7756 (mt) cc_final: 0.7464 (mt) REVERT: C 647 LEU cc_start: 0.8138 (mm) cc_final: 0.7830 (mm) REVERT: I 521 LYS cc_start: 0.8027 (pttp) cc_final: 0.7718 (pttp) REVERT: I 538 MET cc_start: 0.5720 (ppp) cc_final: 0.5138 (ppp) REVERT: I 539 HIS cc_start: 0.6067 (OUTLIER) cc_final: 0.5421 (m90) REVERT: I 566 ARG cc_start: 0.7461 (OUTLIER) cc_final: 0.7159 (pmt-80) REVERT: I 615 GLN cc_start: 0.7567 (mp10) cc_final: 0.7266 (mp10) REVERT: I 657 ARG cc_start: 0.7390 (mmm-85) cc_final: 0.6929 (mmm-85) REVERT: J 44 MET cc_start: 0.7358 (mmp) cc_final: 0.7096 (mmm) REVERT: J 61 LYS cc_start: 0.8678 (mtpp) cc_final: 0.8332 (mtpp) REVERT: J 62 ARG cc_start: 0.8533 (ptp90) cc_final: 0.7959 (ptp-170) REVERT: J 68 LYS cc_start: 0.7819 (ptpp) cc_final: 0.7322 (ptpp) REVERT: J 78 ASN cc_start: 0.7437 (t0) cc_final: 0.6875 (t0) REVERT: J 92 ASN cc_start: 0.8298 (m110) cc_final: 0.7916 (t0) REVERT: J 95 ARG cc_start: 0.7952 (mtt90) cc_final: 0.7733 (ttm-80) REVERT: J 107 GLU cc_start: 0.7591 (OUTLIER) cc_final: 0.5716 (pt0) REVERT: J 116 ARG cc_start: 0.8156 (mtp180) cc_final: 0.6742 (mmm-85) REVERT: J 117 GLU cc_start: 0.7621 (mt-10) cc_final: 0.7317 (mm-30) REVERT: J 121 GLN cc_start: 0.8301 (tm-30) cc_final: 0.7920 (tm-30) REVERT: J 122 ILE cc_start: 0.8498 (OUTLIER) cc_final: 0.7987 (tp) REVERT: J 136 ILE cc_start: 0.8755 (mp) cc_final: 0.8395 (mm) REVERT: J 143 TYR cc_start: 0.7727 (m-80) cc_final: 0.7375 (m-80) REVERT: J 165 ILE cc_start: 0.8514 (tt) cc_final: 0.8144 (mt) REVERT: J 183 ARG cc_start: 0.7321 (ttm110) cc_final: 0.6621 (tpp80) REVERT: J 187 ASP cc_start: 0.7238 (m-30) cc_final: 0.6830 (m-30) REVERT: J 191 LYS cc_start: 0.8314 (ttpt) cc_final: 0.7869 (ttpt) REVERT: J 213 LYS cc_start: 0.8313 (ttpt) cc_final: 0.7977 (ttpt) REVERT: J 221 LEU cc_start: 0.8574 (tp) cc_final: 0.8306 (tt) REVERT: J 226 GLU cc_start: 0.7309 (OUTLIER) cc_final: 0.6377 (tm-30) REVERT: J 238 LYS cc_start: 0.8417 (mmmm) cc_final: 0.7799 (mtmm) REVERT: J 254 ARG cc_start: 0.8179 (ttp-170) cc_final: 0.7519 (ptm160) REVERT: J 256 ARG cc_start: 0.8116 (ttp-170) cc_final: 0.7900 (ttp-170) REVERT: J 279 TYR cc_start: 0.8105 (t80) cc_final: 0.7366 (t80) REVERT: J 283 MET cc_start: 0.7362 (mmp) cc_final: 0.7149 (mmm) REVERT: J 284 LYS cc_start: 0.8521 (mttm) cc_final: 0.7953 (mmtt) REVERT: J 286 ASP cc_start: 0.7150 (t0) cc_final: 0.6901 (t0) REVERT: J 290 ARG cc_start: 0.7815 (mtt90) cc_final: 0.7124 (mtt-85) REVERT: J 291 LYS cc_start: 0.8318 (tttm) cc_final: 0.7712 (mmtt) REVERT: J 293 LEU cc_start: 0.8292 (mm) cc_final: 0.7941 (tp) REVERT: J 294 TYR cc_start: 0.8120 (m-10) cc_final: 0.7833 (m-80) REVERT: J 313 MET cc_start: 0.8013 (mmm) cc_final: 0.7741 (tpp) REVERT: J 315 LYS cc_start: 0.8849 (ptmm) cc_final: 0.8604 (ptmm) REVERT: J 317 ILE cc_start: 0.8615 (tt) cc_final: 0.8414 (tp) REVERT: J 328 LYS cc_start: 0.7609 (mmtt) cc_final: 0.7245 (mmtt) REVERT: J 346 LEU cc_start: 0.8819 (tp) cc_final: 0.8575 (tp) REVERT: J 356 TRP cc_start: 0.7121 (m100) cc_final: 0.6650 (m100) REVERT: J 367 PRO cc_start: 0.7795 (Cg_exo) cc_final: 0.7277 (Cg_endo) REVERT: L 34 ILE cc_start: 0.8637 (mt) cc_final: 0.8032 (tp) REVERT: L 39 ARG cc_start: 0.7434 (OUTLIER) cc_final: 0.6928 (ptp90) REVERT: L 61 LYS cc_start: 0.8142 (mtpp) cc_final: 0.7792 (mtpp) REVERT: L 76 ILE cc_start: 0.8555 (mt) cc_final: 0.7934 (mm) REVERT: L 79 TRP cc_start: 0.8694 (m100) cc_final: 0.8171 (m100) REVERT: L 82 MET cc_start: 0.7834 (tpt) cc_final: 0.7444 (tpt) REVERT: L 83 GLU cc_start: 0.7920 (mt-10) cc_final: 0.7474 (mt-10) REVERT: L 88 HIS cc_start: 0.8557 (t70) cc_final: 0.8023 (t-90) REVERT: L 91 TYR cc_start: 0.7926 (m-80) cc_final: 0.7622 (m-80) REVERT: L 92 ASN cc_start: 0.7570 (m110) cc_final: 0.6978 (m110) REVERT: L 93 GLU cc_start: 0.7571 (tt0) cc_final: 0.7351 (mt-10) REVERT: L 95 ARG cc_start: 0.8182 (tpp80) cc_final: 0.7860 (mmm160) REVERT: L 99 GLU cc_start: 0.7813 (pm20) cc_final: 0.7503 (pm20) REVERT: L 100 GLU cc_start: 0.7910 (mp0) cc_final: 0.7031 (mp0) REVERT: L 115 ASN cc_start: 0.8161 (t0) cc_final: 0.7782 (t0) REVERT: L 119 MET cc_start: 0.7752 (ttm) cc_final: 0.7320 (ttp) REVERT: L 162 ASN cc_start: 0.7568 (m-40) cc_final: 0.7064 (m-40) REVERT: L 166 TYR cc_start: 0.7481 (t80) cc_final: 0.7099 (t80) REVERT: L 176 MET cc_start: 0.6674 (mtp) cc_final: 0.6210 (mtp) REVERT: L 191 LYS cc_start: 0.8508 (mtpt) cc_final: 0.8016 (ttpp) REVERT: L 192 ILE cc_start: 0.8739 (pt) cc_final: 0.8365 (tp) REVERT: L 207 GLU cc_start: 0.7757 (tp30) cc_final: 0.7413 (tp30) REVERT: L 211 ASP cc_start: 0.7863 (m-30) cc_final: 0.7352 (m-30) REVERT: L 227 MET cc_start: 0.8220 (mmm) cc_final: 0.7768 (mmm) REVERT: L 236 LEU cc_start: 0.7379 (tp) cc_final: 0.6935 (tp) REVERT: L 259 GLU cc_start: 0.7498 (mm-30) cc_final: 0.7100 (mm-30) REVERT: L 263 GLN cc_start: 0.8036 (mp10) cc_final: 0.7094 (mp10) REVERT: L 276 GLU cc_start: 0.7530 (tt0) cc_final: 0.7040 (tt0) REVERT: L 280 ASN cc_start: 0.8293 (m-40) cc_final: 0.7614 (m110) REVERT: L 289 ILE cc_start: 0.8558 (mt) cc_final: 0.8092 (tp) REVERT: L 291 LYS cc_start: 0.8702 (tttm) cc_final: 0.8374 (tttm) REVERT: L 314 GLN cc_start: 0.8240 (tt0) cc_final: 0.7914 (tt0) REVERT: L 328 LYS cc_start: 0.8068 (mmtt) cc_final: 0.7497 (mmtt) REVERT: L 335 ARG cc_start: 0.8316 (mtm-85) cc_final: 0.7974 (ptp90) REVERT: L 337 TYR cc_start: 0.8084 (m-10) cc_final: 0.7771 (m-10) REVERT: L 340 TRP cc_start: 0.8048 (t60) cc_final: 0.7611 (t60) REVERT: L 359 LYS cc_start: 0.8397 (ttmm) cc_final: 0.8051 (ttmm) REVERT: L 368 SER cc_start: 0.8696 (p) cc_final: 0.8055 (t) REVERT: M 17 VAL cc_start: 0.8842 (OUTLIER) cc_final: 0.8512 (p) REVERT: M 18 LYS cc_start: 0.8214 (OUTLIER) cc_final: 0.7904 (mttp) REVERT: M 24 ASP cc_start: 0.7173 (t0) cc_final: 0.6585 (t0) REVERT: M 37 ARG cc_start: 0.8150 (mmt90) cc_final: 0.7462 (mpt180) REVERT: M 44 MET cc_start: 0.7542 (mmm) cc_final: 0.7207 (mmm) REVERT: M 50 LYS cc_start: 0.8113 (tptt) cc_final: 0.7792 (tptt) REVERT: M 54 VAL cc_start: 0.8449 (m) cc_final: 0.8032 (p) REVERT: M 61 LYS cc_start: 0.8661 (mtpp) cc_final: 0.8282 (mtmm) REVERT: M 62 ARG cc_start: 0.8487 (ptp-170) cc_final: 0.8178 (ttp-110) REVERT: M 67 LEU cc_start: 0.8083 (mt) cc_final: 0.7732 (mm) REVERT: M 68 LYS cc_start: 0.8017 (ptpp) cc_final: 0.7769 (ptpp) REVERT: M 79 TRP cc_start: 0.7902 (m100) cc_final: 0.7228 (m100) REVERT: M 82 MET cc_start: 0.7812 (tpt) cc_final: 0.7375 (tpp) REVERT: M 85 ILE cc_start: 0.8764 (tt) cc_final: 0.8484 (tt) REVERT: M 99 GLU cc_start: 0.7469 (mp0) cc_final: 0.6547 (mp0) REVERT: M 100 GLU cc_start: 0.6659 (tm-30) cc_final: 0.5922 (tm-30) REVERT: M 101 HIS cc_start: 0.8092 (m90) cc_final: 0.7765 (m-70) REVERT: M 117 GLU cc_start: 0.7968 (mt-10) cc_final: 0.7596 (mt-10) REVERT: M 121 GLN cc_start: 0.7871 (tm-30) cc_final: 0.7430 (tp-100) REVERT: M 128 ASN cc_start: 0.7511 (m-40) cc_final: 0.6591 (p0) REVERT: M 148 THR cc_start: 0.7911 (m) cc_final: 0.7580 (t) REVERT: M 187 ASP cc_start: 0.7736 (m-30) cc_final: 0.7501 (m-30) REVERT: M 199 SER cc_start: 0.8799 (t) cc_final: 0.8476 (p) REVERT: M 224 GLU cc_start: 0.7823 (mm-30) cc_final: 0.7535 (mm-30) REVERT: M 226 GLU cc_start: 0.7682 (mm-30) cc_final: 0.7395 (tp30) REVERT: M 227 MET cc_start: 0.7837 (tpt) cc_final: 0.7570 (tpt) REVERT: M 241 GLU cc_start: 0.6808 (pp20) cc_final: 0.6525 (pp20) REVERT: M 250 ILE cc_start: 0.8297 (tp) cc_final: 0.7822 (mp) REVERT: M 252 ASN cc_start: 0.8137 (p0) cc_final: 0.7649 (p0) REVERT: M 276 GLU cc_start: 0.8011 (tt0) cc_final: 0.7722 (tt0) REVERT: M 280 ASN cc_start: 0.7689 (m110) cc_final: 0.7388 (m110) REVERT: M 283 MET cc_start: 0.7688 (mmm) cc_final: 0.7054 (mmm) REVERT: M 284 LYS cc_start: 0.8301 (mttm) cc_final: 0.7931 (ttmt) REVERT: M 290 ARG cc_start: 0.7952 (mtt180) cc_final: 0.7326 (mtt90) REVERT: M 297 ASN cc_start: 0.7820 (m-40) cc_final: 0.7587 (m-40) REVERT: M 328 LYS cc_start: 0.7943 (mmtt) cc_final: 0.7558 (mmtp) REVERT: M 346 LEU cc_start: 0.8419 (tp) cc_final: 0.7974 (tt) REVERT: M 352 PHE cc_start: 0.7204 (t80) cc_final: 0.6922 (t80) REVERT: M 356 TRP cc_start: 0.7394 (m100) cc_final: 0.6998 (m100) REVERT: M 364 GLU cc_start: 0.8277 (pm20) cc_final: 0.7703 (pm20) REVERT: N 9 VAL cc_start: 0.7824 (m) cc_final: 0.7577 (p) REVERT: N 17 VAL cc_start: 0.8546 (OUTLIER) cc_final: 0.8301 (p) REVERT: N 28 ARG cc_start: 0.7624 (tpp-160) cc_final: 0.7186 (tpp80) REVERT: N 31 PHE cc_start: 0.7727 (p90) cc_final: 0.6969 (p90) REVERT: N 34 ILE cc_start: 0.8500 (mt) cc_final: 0.8081 (tp) REVERT: N 39 ARG cc_start: 0.7416 (ptt-90) cc_final: 0.7032 (ttp80) REVERT: N 57 GLU cc_start: 0.7831 (pt0) cc_final: 0.7489 (pt0) REVERT: N 61 LYS cc_start: 0.8859 (mtmt) cc_final: 0.8635 (mtmt) REVERT: N 66 THR cc_start: 0.8210 (OUTLIER) cc_final: 0.7790 (p) REVERT: N 69 TYR cc_start: 0.8750 (m-80) cc_final: 0.8298 (m-80) REVERT: N 88 HIS cc_start: 0.8359 (t70) cc_final: 0.8117 (t70) REVERT: N 92 ASN cc_start: 0.6963 (m110) cc_final: 0.6643 (m110) REVERT: N 93 GLU cc_start: 0.7272 (pt0) cc_final: 0.6826 (pt0) REVERT: N 100 GLU cc_start: 0.7422 (tm-30) cc_final: 0.6918 (tm-30) REVERT: N 116 ARG cc_start: 0.7946 (ttm170) cc_final: 0.7272 (mtm-85) REVERT: N 117 GLU cc_start: 0.8091 (mt-10) cc_final: 0.7613 (mt-10) REVERT: N 121 GLN cc_start: 0.7744 (tm-30) cc_final: 0.7292 (tm-30) REVERT: N 123 MET cc_start: 0.7749 (tpt) cc_final: 0.7349 (tpt) REVERT: N 153 LEU cc_start: 0.8543 (tt) cc_final: 0.8272 (tt) REVERT: N 167 GLU cc_start: 0.7466 (pt0) cc_final: 0.6988 (pt0) REVERT: N 169 TYR cc_start: 0.7506 (m-80) cc_final: 0.7205 (m-80) REVERT: N 175 ILE cc_start: 0.8830 (mt) cc_final: 0.8472 (tt) REVERT: N 183 ARG cc_start: 0.7472 (mmm-85) cc_final: 0.7189 (mmm-85) REVERT: N 191 LYS cc_start: 0.8346 (mtpt) cc_final: 0.7587 (mtpt) REVERT: N 195 GLU cc_start: 0.7540 (mm-30) cc_final: 0.7306 (mm-30) REVERT: N 207 GLU cc_start: 0.7530 (tp30) cc_final: 0.6556 (tp30) REVERT: N 211 ASP cc_start: 0.7641 (m-30) cc_final: 0.6496 (m-30) REVERT: N 213 LYS cc_start: 0.8651 (ttpt) cc_final: 0.8249 (ttpt) REVERT: N 225 ASN cc_start: 0.8718 (t0) cc_final: 0.8396 (t0) REVERT: N 226 GLU cc_start: 0.7522 (OUTLIER) cc_final: 0.6860 (tm-30) REVERT: N 229 THR cc_start: 0.8388 (m) cc_final: 0.8177 (p) REVERT: N 253 GLU cc_start: 0.7706 (mp0) cc_final: 0.7421 (mp0) REVERT: N 263 GLN cc_start: 0.7821 (mp10) cc_final: 0.6917 (mt0) REVERT: N 266 PHE cc_start: 0.8185 (m-10) cc_final: 0.7738 (m-10) REVERT: N 275 HIS cc_start: 0.8146 (p90) cc_final: 0.7650 (p90) REVERT: N 276 GLU cc_start: 0.7654 (tt0) cc_final: 0.7182 (tt0) REVERT: N 292 ASP cc_start: 0.8221 (m-30) cc_final: 0.7551 (m-30) REVERT: N 296 ASN cc_start: 0.8300 (m-40) cc_final: 0.8007 (m110) REVERT: N 305 MET cc_start: 0.8194 (mmm) cc_final: 0.7824 (mmm) REVERT: N 316 GLU cc_start: 0.7990 (tp30) cc_final: 0.6954 (tp30) REVERT: N 317 ILE cc_start: 0.8545 (mt) cc_final: 0.8141 (tp) REVERT: N 334 GLU cc_start: 0.8123 (mp0) cc_final: 0.7657 (mp0) REVERT: N 345 ILE cc_start: 0.8806 (tt) cc_final: 0.8557 (tt) REVERT: N 349 LEU cc_start: 0.8421 (OUTLIER) cc_final: 0.8005 (mt) REVERT: N 361 GLU cc_start: 0.7968 (pt0) cc_final: 0.7510 (pt0) REVERT: R 11 ASP cc_start: 0.7527 (t0) cc_final: 0.7236 (t0) REVERT: R 50 LYS cc_start: 0.8355 (tptt) cc_final: 0.7738 (tptt) REVERT: R 62 ARG cc_start: 0.8286 (ptt180) cc_final: 0.7965 (ptt-90) REVERT: R 69 TYR cc_start: 0.7826 (m-80) cc_final: 0.7199 (m-80) REVERT: R 92 ASN cc_start: 0.8010 (m110) cc_final: 0.7596 (m110) REVERT: R 105 LEU cc_start: 0.8191 (mt) cc_final: 0.7843 (mm) REVERT: R 115 ASN cc_start: 0.7929 (t0) cc_final: 0.7524 (t0) REVERT: R 136 ILE cc_start: 0.8530 (OUTLIER) cc_final: 0.8142 (mt) REVERT: R 148 THR cc_start: 0.8078 (OUTLIER) cc_final: 0.7818 (p) REVERT: R 159 VAL cc_start: 0.8481 (p) cc_final: 0.8091 (t) REVERT: R 176 MET cc_start: 0.6745 (mtp) cc_final: 0.6502 (mtp) REVERT: R 183 ARG cc_start: 0.7574 (OUTLIER) cc_final: 0.7309 (mtt180) REVERT: R 191 LYS cc_start: 0.8543 (mtpt) cc_final: 0.8185 (mtpt) REVERT: R 192 ILE cc_start: 0.8711 (pt) cc_final: 0.8071 (mm) REVERT: R 205 GLU cc_start: 0.7446 (mp0) cc_final: 0.7025 (mp0) REVERT: R 210 ARG cc_start: 0.8527 (ttp-110) cc_final: 0.8074 (tmm-80) REVERT: R 218 TYR cc_start: 0.7732 (p90) cc_final: 0.7502 (p90) REVERT: R 223 PHE cc_start: 0.8104 (t80) cc_final: 0.7188 (t80) REVERT: R 224 GLU cc_start: 0.7821 (mm-30) cc_final: 0.7249 (mm-30) REVERT: R 226 GLU cc_start: 0.7624 (tm-30) cc_final: 0.7148 (tm-30) REVERT: R 238 LYS cc_start: 0.8022 (OUTLIER) cc_final: 0.7585 (mtmt) REVERT: R 240 TYR cc_start: 0.7179 (t80) cc_final: 0.6944 (t80) REVERT: R 241 GLU cc_start: 0.7299 (OUTLIER) cc_final: 0.7014 (tm-30) REVERT: R 254 ARG cc_start: 0.8279 (ttp80) cc_final: 0.8057 (mtp180) REVERT: R 255 PHE cc_start: 0.6799 (p90) cc_final: 0.6040 (p90) REVERT: R 265 SER cc_start: 0.8476 (p) cc_final: 0.8240 (p) REVERT: R 274 ILE cc_start: 0.8447 (pt) cc_final: 0.8193 (pt) REVERT: R 275 HIS cc_start: 0.8352 (p90) cc_final: 0.7005 (p90) REVERT: R 278 THR cc_start: 0.8177 (m) cc_final: 0.7881 (p) REVERT: R 292 ASP cc_start: 0.7818 (m-30) cc_final: 0.7529 (m-30) REVERT: R 297 ASN cc_start: 0.6944 (m-40) cc_final: 0.6514 (m-40) REVERT: R 315 LYS cc_start: 0.8655 (tmmt) cc_final: 0.8321 (ptmm) REVERT: R 316 GLU cc_start: 0.8151 (tp30) cc_final: 0.7676 (tp30) REVERT: R 328 LYS cc_start: 0.8533 (mmtt) cc_final: 0.8132 (mmtt) REVERT: R 330 ILE cc_start: 0.8348 (mm) cc_final: 0.7856 (tt) REVERT: R 349 LEU cc_start: 0.8957 (OUTLIER) cc_final: 0.8458 (mp) REVERT: R 353 GLN cc_start: 0.7637 (mp10) cc_final: 0.7112 (mp10) REVERT: R 361 GLU cc_start: 0.7937 (pt0) cc_final: 0.7660 (pt0) REVERT: S 24 ASP cc_start: 0.7117 (t0) cc_final: 0.6640 (t0) REVERT: S 31 PHE cc_start: 0.7903 (p90) cc_final: 0.7355 (p90) REVERT: S 33 SER cc_start: 0.8508 (t) cc_final: 0.7999 (p) REVERT: S 64 ILE cc_start: 0.8754 (pt) cc_final: 0.8541 (pt) REVERT: S 72 GLU cc_start: 0.7531 (pt0) cc_final: 0.7126 (pp20) REVERT: S 81 ASP cc_start: 0.7528 (m-30) cc_final: 0.7272 (m-30) REVERT: S 83 GLU cc_start: 0.8143 (mt-10) cc_final: 0.7618 (mt-10) REVERT: S 85 ILE cc_start: 0.8795 (tt) cc_final: 0.8180 (pt) REVERT: S 91 TYR cc_start: 0.8226 (m-80) cc_final: 0.7728 (m-80) REVERT: S 93 GLU cc_start: 0.7645 (pt0) cc_final: 0.6271 (pt0) REVERT: S 99 GLU cc_start: 0.7332 (mp0) cc_final: 0.6979 (mp0) REVERT: S 107 GLU cc_start: 0.7037 (pt0) cc_final: 0.6810 (pt0) REVERT: S 109 PRO cc_start: 0.8342 (Cg_endo) cc_final: 0.7844 (Cg_exo) REVERT: S 113 LYS cc_start: 0.8215 (mttm) cc_final: 0.7669 (mttm) REVERT: S 125 GLU cc_start: 0.6939 (mp0) cc_final: 0.6049 (mp0) REVERT: S 134 VAL cc_start: 0.8164 (m) cc_final: 0.7857 (p) REVERT: S 143 TYR cc_start: 0.8103 (m-80) cc_final: 0.7875 (m-80) REVERT: S 169 TYR cc_start: 0.7756 (m-80) cc_final: 0.7242 (m-80) REVERT: S 173 HIS cc_start: 0.7893 (p-80) cc_final: 0.7685 (p90) REVERT: S 177 ARG cc_start: 0.7781 (ttt180) cc_final: 0.7350 (ttt180) REVERT: S 184 ASP cc_start: 0.7608 (m-30) cc_final: 0.7261 (m-30) REVERT: S 195 GLU cc_start: 0.7269 (mm-30) cc_final: 0.6669 (mm-30) REVERT: S 196 ARG cc_start: 0.7765 (mtt180) cc_final: 0.7416 (mtt180) REVERT: S 207 GLU cc_start: 0.6981 (tp30) cc_final: 0.6414 (tp30) REVERT: S 210 ARG cc_start: 0.8003 (ttp80) cc_final: 0.7663 (ttp80) REVERT: S 214 GLU cc_start: 0.7880 (pt0) cc_final: 0.7407 (pt0) REVERT: S 225 ASN cc_start: 0.8444 (t0) cc_final: 0.7905 (t0) REVERT: S 255 PHE cc_start: 0.8242 (p90) cc_final: 0.7448 (p90) REVERT: S 263 GLN cc_start: 0.8193 (mm-40) cc_final: 0.7815 (mt0) REVERT: S 284 LYS cc_start: 0.8434 (ttmm) cc_final: 0.8064 (ttmm) REVERT: S 286 ASP cc_start: 0.7077 (m-30) cc_final: 0.6644 (m-30) REVERT: S 287 ILE cc_start: 0.7911 (mt) cc_final: 0.7654 (mm) REVERT: S 288 ASP cc_start: 0.7320 (t0) cc_final: 0.6960 (t0) REVERT: S 290 ARG cc_start: 0.8475 (mtt-85) cc_final: 0.8078 (mmt90) REVERT: S 292 ASP cc_start: 0.7789 (m-30) cc_final: 0.7398 (m-30) REVERT: S 315 LYS cc_start: 0.8850 (tmmt) cc_final: 0.8465 (ttpp) REVERT: S 337 TYR cc_start: 0.7175 (m-10) cc_final: 0.6680 (m-80) REVERT: S 346 LEU cc_start: 0.8494 (tp) cc_final: 0.7880 (tt) REVERT: S 349 LEU cc_start: 0.8518 (OUTLIER) cc_final: 0.8183 (mt) REVERT: S 360 GLN cc_start: 0.7481 (pp30) cc_final: 0.7192 (pp30) REVERT: S 370 VAL cc_start: 0.8805 (m) cc_final: 0.8514 (p) REVERT: S 372 ARG cc_start: 0.7677 (ptp90) cc_final: 0.7341 (ptp90) REVERT: S 373 LYS cc_start: 0.6584 (mmtp) cc_final: 0.5738 (mttp) REVERT: U 51 ASP cc_start: 0.8285 (p0) cc_final: 0.8015 (p0) REVERT: U 62 ARG cc_start: 0.8137 (ptt180) cc_final: 0.7626 (ptp90) REVERT: U 67 LEU cc_start: 0.7961 (OUTLIER) cc_final: 0.7625 (tp) REVERT: U 68 LYS cc_start: 0.7885 (ptpp) cc_final: 0.7256 (ttpp) REVERT: U 113 LYS cc_start: 0.8152 (mttm) cc_final: 0.7791 (mttt) REVERT: U 117 GLU cc_start: 0.7807 (mt-10) cc_final: 0.7435 (mt-10) REVERT: U 118 LYS cc_start: 0.8111 (tptm) cc_final: 0.7310 (tptm) REVERT: U 122 ILE cc_start: 0.8549 (tt) cc_final: 0.8286 (tt) REVERT: U 134 VAL cc_start: 0.8034 (t) cc_final: 0.7778 (m) REVERT: U 139 VAL cc_start: 0.8159 (m) cc_final: 0.7598 (t) REVERT: U 143 TYR cc_start: 0.8347 (m-80) cc_final: 0.7065 (m-80) REVERT: U 159 VAL cc_start: 0.7809 (OUTLIER) cc_final: 0.7445 (t) REVERT: U 176 MET cc_start: 0.6775 (mtp) cc_final: 0.6382 (mtp) REVERT: U 184 ASP cc_start: 0.7924 (m-30) cc_final: 0.7636 (m-30) REVERT: U 191 LYS cc_start: 0.8617 (mtpt) cc_final: 0.8268 (tttp) REVERT: U 205 GLU cc_start: 0.6974 (mp0) cc_final: 0.6503 (mp0) REVERT: U 214 GLU cc_start: 0.8175 (pt0) cc_final: 0.7762 (pt0) REVERT: U 222 ASP cc_start: 0.7613 (t0) cc_final: 0.7369 (t0) REVERT: U 240 TYR cc_start: 0.8128 (t80) cc_final: 0.7876 (t80) REVERT: U 259 GLU cc_start: 0.8116 (OUTLIER) cc_final: 0.7351 (tp30) REVERT: U 265 SER cc_start: 0.8580 (p) cc_final: 0.8318 (p) REVERT: U 277 THR cc_start: 0.7457 (p) cc_final: 0.6686 (m) REVERT: U 284 LYS cc_start: 0.7955 (mttm) cc_final: 0.7677 (mttm) REVERT: U 289 ILE cc_start: 0.8248 (mp) cc_final: 0.8044 (mm) REVERT: U 309 ILE cc_start: 0.8583 (tp) cc_final: 0.8249 (tt) REVERT: U 315 LYS cc_start: 0.7945 (tmmt) cc_final: 0.7374 (tmmt) REVERT: U 318 THR cc_start: 0.8462 (m) cc_final: 0.8071 (p) REVERT: U 359 LYS cc_start: 0.8148 (ttmm) cc_final: 0.7734 (ttmm) REVERT: W 30 VAL cc_start: 0.8620 (p) cc_final: 0.8320 (m) REVERT: W 37 ARG cc_start: 0.8081 (mmt90) cc_final: 0.7786 (mpt-90) REVERT: W 61 LYS cc_start: 0.8446 (mtpp) cc_final: 0.8135 (mtpp) REVERT: W 68 LYS cc_start: 0.8481 (mtmm) cc_final: 0.8129 (mtpp) REVERT: W 69 TYR cc_start: 0.8261 (m-80) cc_final: 0.7537 (m-80) REVERT: W 82 MET cc_start: 0.7855 (mmm) cc_final: 0.7248 (mmm) REVERT: W 83 GLU cc_start: 0.7604 (mt-10) cc_final: 0.7284 (mt-10) REVERT: W 110 LEU cc_start: 0.8290 (mp) cc_final: 0.8021 (tp) REVERT: W 118 LYS cc_start: 0.8454 (tptm) cc_final: 0.7562 (tptm) REVERT: W 153 LEU cc_start: 0.7756 (mm) cc_final: 0.7400 (mm) REVERT: W 163 VAL cc_start: 0.8535 (t) cc_final: 0.8263 (m) REVERT: W 165 ILE cc_start: 0.8503 (OUTLIER) cc_final: 0.8285 (tt) REVERT: W 167 GLU cc_start: 0.7744 (OUTLIER) cc_final: 0.7432 (pp20) REVERT: W 176 MET cc_start: 0.6833 (mtt) cc_final: 0.6080 (mtt) REVERT: W 183 ARG cc_start: 0.7663 (tpp80) cc_final: 0.6725 (tpp80) REVERT: W 191 LYS cc_start: 0.8591 (mtpt) cc_final: 0.7880 (mtpt) REVERT: W 195 GLU cc_start: 0.7558 (mm-30) cc_final: 0.7336 (mm-30) REVERT: W 196 ARG cc_start: 0.7676 (ttm170) cc_final: 0.7150 (mtt180) REVERT: W 214 GLU cc_start: 0.7704 (pt0) cc_final: 0.6925 (pp20) REVERT: W 215 LYS cc_start: 0.8415 (mmtt) cc_final: 0.7189 (mmtt) REVERT: W 223 PHE cc_start: 0.8477 (t80) cc_final: 0.8021 (t80) REVERT: W 253 GLU cc_start: 0.8046 (mp0) cc_final: 0.7516 (mp0) REVERT: W 260 THR cc_start: 0.8577 (m) cc_final: 0.8212 (t) REVERT: W 276 GLU cc_start: 0.8094 (tt0) cc_final: 0.7557 (tt0) REVERT: W 280 ASN cc_start: 0.8391 (m110) cc_final: 0.8072 (m110) REVERT: W 281 SER cc_start: 0.8288 (t) cc_final: 0.7149 (m) REVERT: W 283 MET cc_start: 0.7728 (mmm) cc_final: 0.7364 (mmm) REVERT: W 284 LYS cc_start: 0.8222 (mttm) cc_final: 0.7862 (mttm) REVERT: W 291 LYS cc_start: 0.8869 (tttm) cc_final: 0.8563 (mmtt) REVERT: W 299 MET cc_start: 0.7146 (mmm) cc_final: 0.6713 (mmm) REVERT: W 312 ARG cc_start: 0.7888 (tpt170) cc_final: 0.7668 (tpt170) REVERT: W 316 GLU cc_start: 0.7947 (tp30) cc_final: 0.7693 (tp30) REVERT: W 317 ILE cc_start: 0.8377 (mt) cc_final: 0.8169 (mm) REVERT: W 325 MET cc_start: 0.7009 (ppp) cc_final: 0.6704 (ppp) REVERT: W 335 ARG cc_start: 0.7015 (mtm-85) cc_final: 0.6692 (mtm-85) REVERT: W 336 LYS cc_start: 0.8128 (tttp) cc_final: 0.7643 (tttp) REVERT: W 357 ILE cc_start: 0.7424 (mt) cc_final: 0.7219 (mm) REVERT: W 372 ARG cc_start: 0.8034 (mtt90) cc_final: 0.7808 (mtt180) outliers start: 118 outliers final: 71 residues processed: 1445 average time/residue: 0.4430 time to fit residues: 959.5623 Evaluate side-chains 1478 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 99 poor density : 1379 time to evaluate : 2.911 ------------------------------------------------------------------------------- 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 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 547 LEU Chi-restraints excluded: chain C residue 566 ARG Chi-restraints excluded: chain C residue 632 LEU 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 9 VAL Chi-restraints excluded: chain J residue 34 ILE Chi-restraints excluded: chain J residue 66 THR Chi-restraints excluded: chain J residue 72 GLU Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 107 GLU Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 185 LEU Chi-restraints excluded: chain J residue 226 GLU Chi-restraints excluded: chain J residue 266 PHE Chi-restraints excluded: chain J residue 299 MET Chi-restraints excluded: chain L residue 17 VAL Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 57 GLU Chi-restraints excluded: chain L residue 89 THR Chi-restraints excluded: chain M residue 10 CYS Chi-restraints excluded: chain M residue 17 VAL Chi-restraints excluded: chain M residue 18 LYS Chi-restraints excluded: chain M residue 59 GLN Chi-restraints excluded: chain M residue 116 ARG Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain M residue 219 VAL 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 165 ILE Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 219 VAL Chi-restraints excluded: chain N residue 226 GLU 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 17 VAL Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 89 THR Chi-restraints excluded: chain R residue 107 GLU Chi-restraints excluded: chain R residue 136 ILE Chi-restraints excluded: chain R residue 148 THR Chi-restraints excluded: chain R residue 165 ILE Chi-restraints excluded: chain R residue 183 ARG Chi-restraints excluded: chain R residue 238 LYS Chi-restraints excluded: chain R residue 241 GLU Chi-restraints excluded: chain R residue 247 VAL Chi-restraints excluded: chain R residue 320 LEU Chi-restraints excluded: chain R residue 324 THR Chi-restraints excluded: chain R residue 325 MET Chi-restraints excluded: chain R residue 334 GLU Chi-restraints excluded: chain R residue 349 LEU Chi-restraints excluded: chain R residue 370 VAL Chi-restraints excluded: chain S residue 54 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 269 MET Chi-restraints excluded: chain S residue 320 LEU 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 67 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 259 GLU Chi-restraints excluded: chain U residue 334 GLU 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 136 ILE Chi-restraints excluded: chain W residue 151 ILE Chi-restraints excluded: chain W residue 165 ILE Chi-restraints excluded: chain W residue 167 GLU Chi-restraints excluded: chain W residue 269 MET Chi-restraints excluded: chain W residue 354 GLN Chi-restraints excluded: chain W residue 368 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 356 optimal weight: 5.9990 chunk 211 optimal weight: 4.9990 chunk 66 optimal weight: 0.0770 chunk 62 optimal weight: 8.9990 chunk 101 optimal weight: 0.8980 chunk 201 optimal weight: 3.9990 chunk 262 optimal weight: 0.7980 chunk 330 optimal weight: 1.9990 chunk 261 optimal weight: 0.8980 chunk 137 optimal weight: 0.9980 chunk 21 optimal weight: 1.9990 overall best weight: 0.7338 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 612 HIS A 615 GLN C 539 HIS ** J 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 78 ASN ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 173 HIS N 12 ASN ** N 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 59 GLN S 88 HIS S 280 ASN U 87 HIS U 115 ASN ** W 115 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 = 0.3674 r_free = 0.3674 target = 0.120473 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3432 r_free = 0.3432 target = 0.103783 restraints weight = 56320.554| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3482 r_free = 0.3482 target = 0.107139 restraints weight = 26428.637| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 48)----------------| | r_work = 0.3512 r_free = 0.3512 target = 0.109237 restraints weight = 14989.749| |-----------------------------------------------------------------------------| r_work (final): 0.3500 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7328 moved from start: 0.5583 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 28924 Z= 0.146 Angle : 0.797 13.362 39240 Z= 0.379 Chirality : 0.049 0.366 4380 Planarity : 0.004 0.053 5032 Dihedral : 6.513 98.430 4016 Min Nonbonded Distance : 1.854 Molprobity Statistics. All-atom Clashscore : 14.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.54 % Favored : 95.46 % Rotamer: Outliers : 3.81 % Allowed : 28.02 % Favored : 68.17 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.51 (0.14), residues: 3568 helix: -0.06 (0.13), residues: 1492 sheet: -1.26 (0.22), residues: 568 loop : 0.01 (0.17), residues: 1508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.065 0.002 TRP R 340 HIS 0.018 0.001 HIS A 612 PHE 0.028 0.001 PHE L 31 TYR 0.034 0.002 TYR R 279 ARG 0.010 0.001 ARG N 372 Details of bonding type rmsd hydrogen bonds : bond 0.03297 ( 1120) hydrogen bonds : angle 5.15767 ( 2940) covalent geometry : bond 0.00334 (28924) covalent geometry : angle 0.79683 (39240) ********************** 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 1512 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 115 poor density : 1397 time to evaluate : 2.927 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: B 535 MET cc_start: 0.7735 (ptp) cc_final: 0.7384 (ptp) REVERT: B 606 LEU cc_start: 0.8255 (tp) cc_final: 0.7980 (tp) REVERT: B 612 HIS cc_start: 0.8341 (m-70) cc_final: 0.7899 (m90) REVERT: B 615 GLN cc_start: 0.7514 (mp10) cc_final: 0.6486 (mp10) REVERT: B 619 LEU cc_start: 0.8381 (mt) cc_final: 0.8048 (mt) REVERT: B 643 LEU cc_start: 0.7670 (mt) cc_final: 0.7312 (mt) REVERT: A 543 ARG cc_start: 0.7753 (ttt-90) cc_final: 0.7384 (ttt90) REVERT: A 547 LEU cc_start: 0.7816 (OUTLIER) cc_final: 0.7527 (mp) REVERT: A 566 ARG cc_start: 0.7189 (OUTLIER) cc_final: 0.6918 (pmt-80) REVERT: A 579 ASP cc_start: 0.7708 (p0) cc_final: 0.7395 (p0) REVERT: A 586 LEU cc_start: 0.7890 (OUTLIER) cc_final: 0.7641 (tp) REVERT: A 604 GLU cc_start: 0.7474 (OUTLIER) cc_final: 0.7224 (mp0) REVERT: A 621 GLU cc_start: 0.7910 (tt0) cc_final: 0.7652 (tt0) REVERT: A 650 LEU cc_start: 0.8008 (mt) cc_final: 0.7722 (mt) REVERT: C 521 LYS cc_start: 0.7083 (pttp) cc_final: 0.6766 (pttp) REVERT: C 526 LEU cc_start: 0.8300 (mt) cc_final: 0.8091 (mt) REVERT: C 539 HIS cc_start: 0.6773 (OUTLIER) cc_final: 0.6564 (m170) REVERT: C 615 GLN cc_start: 0.7038 (mp10) cc_final: 0.6458 (mp10) REVERT: C 643 LEU cc_start: 0.7685 (mt) cc_final: 0.7394 (mt) REVERT: C 647 LEU cc_start: 0.8131 (mm) cc_final: 0.7822 (mm) REVERT: I 521 LYS cc_start: 0.8050 (pttp) cc_final: 0.7748 (pttp) REVERT: I 538 MET cc_start: 0.5567 (ppp) cc_final: 0.4969 (ppp) REVERT: I 539 HIS cc_start: 0.6040 (OUTLIER) cc_final: 0.5406 (m90) REVERT: I 551 ARG cc_start: 0.7796 (tpt-90) cc_final: 0.7210 (tpt90) REVERT: I 566 ARG cc_start: 0.7421 (OUTLIER) cc_final: 0.7115 (pmt-80) REVERT: I 603 MET cc_start: 0.8202 (tpt) cc_final: 0.7654 (tpt) REVERT: I 615 GLN cc_start: 0.7551 (mp10) cc_final: 0.7256 (mp10) REVERT: I 657 ARG cc_start: 0.7408 (mmm-85) cc_final: 0.6726 (mmm-85) REVERT: J 44 MET cc_start: 0.7195 (mmp) cc_final: 0.6928 (mmm) REVERT: J 61 LYS cc_start: 0.8677 (mtpp) cc_final: 0.8324 (mtpp) REVERT: J 62 ARG cc_start: 0.8499 (ptp90) cc_final: 0.8024 (ptp-170) REVERT: J 68 LYS cc_start: 0.7815 (ptpp) cc_final: 0.7359 (ptpp) REVERT: J 78 ASN cc_start: 0.7426 (t0) cc_final: 0.6933 (t0) REVERT: J 92 ASN cc_start: 0.8264 (m110) cc_final: 0.7877 (t0) REVERT: J 107 GLU cc_start: 0.7563 (OUTLIER) cc_final: 0.5748 (pt0) REVERT: J 116 ARG cc_start: 0.8060 (mtp180) cc_final: 0.6878 (mmm-85) REVERT: J 117 GLU cc_start: 0.7525 (mt-10) cc_final: 0.7260 (mm-30) REVERT: J 121 GLN cc_start: 0.8213 (tm-30) cc_final: 0.7857 (tm-30) REVERT: J 122 ILE cc_start: 0.8450 (OUTLIER) cc_final: 0.7946 (tp) REVERT: J 136 ILE cc_start: 0.8762 (mp) cc_final: 0.8422 (mm) REVERT: J 143 TYR cc_start: 0.7696 (m-80) cc_final: 0.7368 (m-80) REVERT: J 161 HIS cc_start: 0.8343 (p-80) cc_final: 0.8116 (p-80) REVERT: J 165 ILE cc_start: 0.8592 (tt) cc_final: 0.8214 (mt) REVERT: J 166 TYR cc_start: 0.8079 (t80) cc_final: 0.7423 (t80) REVERT: J 183 ARG cc_start: 0.7241 (ttm110) cc_final: 0.6599 (tpp80) REVERT: J 187 ASP cc_start: 0.7156 (m-30) cc_final: 0.6770 (m-30) REVERT: J 191 LYS cc_start: 0.8279 (ttpt) cc_final: 0.7857 (ttpt) REVERT: J 213 LYS cc_start: 0.8245 (ttpt) cc_final: 0.7926 (ttpt) REVERT: J 215 LYS cc_start: 0.8364 (mmtt) cc_final: 0.8134 (mtpp) REVERT: J 221 LEU cc_start: 0.8535 (tp) cc_final: 0.8238 (tt) REVERT: J 226 GLU cc_start: 0.7238 (OUTLIER) cc_final: 0.6363 (tm-30) REVERT: J 238 LYS cc_start: 0.8423 (mmmm) cc_final: 0.7828 (mtmm) REVERT: J 254 ARG cc_start: 0.8177 (ttp-170) cc_final: 0.7530 (ptm160) REVERT: J 263 GLN cc_start: 0.8110 (mp10) cc_final: 0.7576 (mp10) REVERT: J 279 TYR cc_start: 0.8042 (t80) cc_final: 0.7371 (t80) REVERT: J 283 MET cc_start: 0.7284 (mmp) cc_final: 0.7057 (mmm) REVERT: J 284 LYS cc_start: 0.8498 (mttm) cc_final: 0.7990 (mmtt) REVERT: J 289 ILE cc_start: 0.8174 (mp) cc_final: 0.7742 (mp) REVERT: J 291 LYS cc_start: 0.8171 (tttm) cc_final: 0.7647 (mmtp) REVERT: J 293 LEU cc_start: 0.8277 (mm) cc_final: 0.7973 (tp) REVERT: J 294 TYR cc_start: 0.8061 (m-10) cc_final: 0.7805 (m-80) REVERT: J 313 MET cc_start: 0.7857 (mmm) cc_final: 0.7648 (tpp) REVERT: J 315 LYS cc_start: 0.8834 (ptmm) cc_final: 0.8613 (ptmm) REVERT: J 317 ILE cc_start: 0.8600 (tt) cc_final: 0.8396 (tp) REVERT: J 328 LYS cc_start: 0.7554 (mmtt) cc_final: 0.7225 (mmtt) REVERT: J 346 LEU cc_start: 0.8829 (tp) cc_final: 0.8572 (tp) REVERT: J 367 PRO cc_start: 0.7742 (Cg_exo) cc_final: 0.7230 (Cg_endo) REVERT: L 34 ILE cc_start: 0.8643 (mt) cc_final: 0.8059 (tp) REVERT: L 39 ARG cc_start: 0.7401 (OUTLIER) cc_final: 0.6899 (ptp90) REVERT: L 47 MET cc_start: 0.4540 (tpp) cc_final: 0.4229 (tpp) REVERT: L 61 LYS cc_start: 0.8029 (mtpp) cc_final: 0.7684 (mtpp) REVERT: L 79 TRP cc_start: 0.8664 (m100) cc_final: 0.8404 (m100) REVERT: L 82 MET cc_start: 0.7731 (tpt) cc_final: 0.7529 (tpt) REVERT: L 83 GLU cc_start: 0.7872 (mt-10) cc_final: 0.7585 (mt-10) REVERT: L 88 HIS cc_start: 0.8516 (t70) cc_final: 0.8067 (t-90) REVERT: L 92 ASN cc_start: 0.7547 (m110) cc_final: 0.7000 (m110) REVERT: L 100 GLU cc_start: 0.7842 (mp0) cc_final: 0.7358 (mp0) REVERT: L 119 MET cc_start: 0.7689 (ttm) cc_final: 0.7399 (ttp) REVERT: L 162 ASN cc_start: 0.7488 (m-40) cc_final: 0.7083 (m-40) REVERT: L 166 TYR cc_start: 0.7513 (t80) cc_final: 0.7221 (t80) REVERT: L 176 MET cc_start: 0.6639 (mtp) cc_final: 0.6190 (mtp) REVERT: L 191 LYS cc_start: 0.8486 (mtpt) cc_final: 0.8068 (ttpp) REVERT: L 192 ILE cc_start: 0.8729 (pt) cc_final: 0.8372 (tp) REVERT: L 207 GLU cc_start: 0.7684 (tp30) cc_final: 0.7359 (tp30) REVERT: L 211 ASP cc_start: 0.7842 (m-30) cc_final: 0.7355 (m-30) REVERT: L 227 MET cc_start: 0.8175 (mmm) cc_final: 0.7834 (mmm) REVERT: L 236 LEU cc_start: 0.7398 (tp) cc_final: 0.6944 (tp) REVERT: L 247 VAL cc_start: 0.8427 (OUTLIER) cc_final: 0.8193 (t) REVERT: L 254 ARG cc_start: 0.8027 (ttp-110) cc_final: 0.7729 (ttp-110) REVERT: L 263 GLN cc_start: 0.8084 (mp10) cc_final: 0.7876 (mp10) REVERT: L 266 PHE cc_start: 0.8685 (m-80) cc_final: 0.8380 (m-80) REVERT: L 276 GLU cc_start: 0.7492 (tt0) cc_final: 0.7084 (tt0) REVERT: L 280 ASN cc_start: 0.8291 (m-40) cc_final: 0.7736 (m110) REVERT: L 289 ILE cc_start: 0.8472 (mt) cc_final: 0.8173 (pt) REVERT: L 291 LYS cc_start: 0.8704 (tttm) cc_final: 0.8364 (tttm) REVERT: L 314 GLN cc_start: 0.8254 (tt0) cc_final: 0.7919 (tt0) REVERT: L 327 ILE cc_start: 0.8337 (mp) cc_final: 0.7595 (pt) REVERT: L 328 LYS cc_start: 0.8072 (mmtt) cc_final: 0.7543 (mmtt) REVERT: L 337 TYR cc_start: 0.7918 (m-10) cc_final: 0.7680 (m-10) REVERT: L 340 TRP cc_start: 0.8064 (t60) cc_final: 0.7664 (t60) REVERT: L 359 LYS cc_start: 0.8381 (ttmm) cc_final: 0.8102 (ttmm) REVERT: L 368 SER cc_start: 0.8694 (p) cc_final: 0.8090 (t) REVERT: M 17 VAL cc_start: 0.8816 (OUTLIER) cc_final: 0.8510 (p) REVERT: M 18 LYS cc_start: 0.8197 (OUTLIER) cc_final: 0.7951 (mttp) REVERT: M 24 ASP cc_start: 0.7159 (t0) cc_final: 0.6605 (t0) REVERT: M 37 ARG cc_start: 0.8162 (mmt90) cc_final: 0.7704 (mpt180) REVERT: M 44 MET cc_start: 0.7358 (mmm) cc_final: 0.7099 (mmm) REVERT: M 50 LYS cc_start: 0.8099 (tptt) cc_final: 0.7797 (tptt) REVERT: M 54 VAL cc_start: 0.8463 (m) cc_final: 0.8074 (p) REVERT: M 61 LYS cc_start: 0.8670 (mtpp) cc_final: 0.8304 (mtmm) REVERT: M 62 ARG cc_start: 0.8430 (ptp-170) cc_final: 0.8074 (ptp-170) REVERT: M 67 LEU cc_start: 0.8149 (mt) cc_final: 0.7823 (mm) REVERT: M 68 LYS cc_start: 0.8038 (ptpp) cc_final: 0.7797 (ptpp) REVERT: M 81 ASP cc_start: 0.7156 (m-30) cc_final: 0.6757 (m-30) REVERT: M 82 MET cc_start: 0.7684 (tpt) cc_final: 0.7247 (tpp) REVERT: M 85 ILE cc_start: 0.8755 (tt) cc_final: 0.8463 (tt) REVERT: M 100 GLU cc_start: 0.6566 (tm-30) cc_final: 0.6134 (tm-30) REVERT: M 101 HIS cc_start: 0.8093 (m90) cc_final: 0.7737 (m-70) REVERT: M 117 GLU cc_start: 0.7881 (mt-10) cc_final: 0.7543 (mt-10) REVERT: M 122 ILE cc_start: 0.8207 (tp) cc_final: 0.7560 (tp) REVERT: M 125 GLU cc_start: 0.6884 (mp0) cc_final: 0.6614 (mp0) REVERT: M 128 ASN cc_start: 0.7367 (m-40) cc_final: 0.6546 (p0) REVERT: M 148 THR cc_start: 0.7851 (m) cc_final: 0.7565 (t) REVERT: M 187 ASP cc_start: 0.7639 (m-30) cc_final: 0.7410 (m-30) REVERT: M 199 SER cc_start: 0.8785 (t) cc_final: 0.8433 (p) REVERT: M 214 GLU cc_start: 0.7807 (pt0) cc_final: 0.7521 (tt0) REVERT: M 218 TYR cc_start: 0.8371 (p90) cc_final: 0.8001 (p90) REVERT: M 224 GLU cc_start: 0.7716 (mm-30) cc_final: 0.7424 (mm-30) REVERT: M 226 GLU cc_start: 0.7585 (mm-30) cc_final: 0.7002 (tp30) REVERT: M 227 MET cc_start: 0.7772 (tpt) cc_final: 0.7491 (tpt) REVERT: M 252 ASN cc_start: 0.8170 (p0) cc_final: 0.7626 (p0) REVERT: M 276 GLU cc_start: 0.7914 (tt0) cc_final: 0.7631 (tt0) REVERT: M 280 ASN cc_start: 0.7653 (m110) cc_final: 0.7342 (m110) REVERT: M 283 MET cc_start: 0.7600 (mmm) cc_final: 0.7060 (mmm) REVERT: M 284 LYS cc_start: 0.8261 (mttm) cc_final: 0.7962 (ttmt) REVERT: M 290 ARG cc_start: 0.8047 (mtt180) cc_final: 0.7478 (mtt180) REVERT: M 297 ASN cc_start: 0.7731 (m-40) cc_final: 0.7516 (m-40) REVERT: M 328 LYS cc_start: 0.7910 (mmtt) cc_final: 0.7532 (mmtp) REVERT: M 346 LEU cc_start: 0.8386 (tp) cc_final: 0.7921 (tt) REVERT: M 352 PHE cc_start: 0.7097 (t80) cc_final: 0.6815 (t80) REVERT: M 356 TRP cc_start: 0.7356 (m100) cc_final: 0.7096 (m100) REVERT: M 364 GLU cc_start: 0.8298 (pm20) cc_final: 0.8045 (pm20) REVERT: N 9 VAL cc_start: 0.7782 (m) cc_final: 0.7553 (p) REVERT: N 17 VAL cc_start: 0.8581 (OUTLIER) cc_final: 0.8343 (p) REVERT: N 28 ARG cc_start: 0.7571 (tpp-160) cc_final: 0.7183 (tpp80) REVERT: N 31 PHE cc_start: 0.7587 (p90) cc_final: 0.6886 (p90) REVERT: N 34 ILE cc_start: 0.8460 (mt) cc_final: 0.8114 (tp) REVERT: N 39 ARG cc_start: 0.7192 (ptt-90) cc_final: 0.6905 (ttp80) REVERT: N 57 GLU cc_start: 0.7672 (pt0) cc_final: 0.7356 (pt0) REVERT: N 61 LYS cc_start: 0.8818 (mtmt) cc_final: 0.8614 (mtmt) REVERT: N 66 THR cc_start: 0.8208 (OUTLIER) cc_final: 0.7782 (p) REVERT: N 69 TYR cc_start: 0.8711 (m-80) cc_final: 0.8306 (m-80) REVERT: N 88 HIS cc_start: 0.8280 (t70) cc_final: 0.8048 (t70) REVERT: N 92 ASN cc_start: 0.6864 (m110) cc_final: 0.6632 (m110) REVERT: N 93 GLU cc_start: 0.7174 (pt0) cc_final: 0.6892 (pt0) REVERT: N 100 GLU cc_start: 0.7481 (tm-30) cc_final: 0.7053 (tm-30) REVERT: N 116 ARG cc_start: 0.7874 (ttm170) cc_final: 0.7180 (mtm-85) REVERT: N 117 GLU cc_start: 0.8053 (mt-10) cc_final: 0.7559 (mt-10) REVERT: N 118 LYS cc_start: 0.8320 (tptm) cc_final: 0.7320 (tptm) REVERT: N 121 GLN cc_start: 0.7719 (tm-30) cc_final: 0.7259 (tm-30) REVERT: N 123 MET cc_start: 0.7674 (tpt) cc_final: 0.7358 (tpt) REVERT: N 153 LEU cc_start: 0.8536 (tt) cc_final: 0.8305 (tt) REVERT: N 167 GLU cc_start: 0.7323 (pt0) cc_final: 0.6896 (pt0) REVERT: N 175 ILE cc_start: 0.8831 (mt) cc_final: 0.8434 (tt) REVERT: N 191 LYS cc_start: 0.8314 (mtpt) cc_final: 0.7503 (mtpt) REVERT: N 207 GLU cc_start: 0.7435 (tp30) cc_final: 0.6537 (tp30) REVERT: N 211 ASP cc_start: 0.7595 (m-30) cc_final: 0.6515 (m-30) REVERT: N 213 LYS cc_start: 0.8584 (ttpt) cc_final: 0.8223 (ttpt) REVERT: N 221 LEU cc_start: 0.7943 (tp) cc_final: 0.7700 (tp) REVERT: N 225 ASN cc_start: 0.8673 (t0) cc_final: 0.8382 (t0) REVERT: N 226 GLU cc_start: 0.7454 (OUTLIER) cc_final: 0.6739 (tm-30) REVERT: N 263 GLN cc_start: 0.7877 (mp10) cc_final: 0.6910 (mt0) REVERT: N 266 PHE cc_start: 0.8110 (m-10) cc_final: 0.7706 (m-10) REVERT: N 275 HIS cc_start: 0.8039 (p90) cc_final: 0.7530 (p90) REVERT: N 276 GLU cc_start: 0.7575 (tt0) cc_final: 0.7211 (tt0) REVERT: N 292 ASP cc_start: 0.8159 (m-30) cc_final: 0.7510 (m-30) REVERT: N 296 ASN cc_start: 0.8265 (m-40) cc_final: 0.8005 (m110) REVERT: N 305 MET cc_start: 0.8136 (mmm) cc_final: 0.7782 (mmm) REVERT: N 316 GLU cc_start: 0.7878 (tp30) cc_final: 0.6835 (tp30) REVERT: N 317 ILE cc_start: 0.8502 (mt) cc_final: 0.8107 (tp) REVERT: N 334 GLU cc_start: 0.8053 (mp0) cc_final: 0.7615 (mp0) REVERT: N 345 ILE cc_start: 0.8794 (tt) cc_final: 0.8550 (tt) REVERT: N 349 LEU cc_start: 0.8364 (OUTLIER) cc_final: 0.7958 (mt) REVERT: N 361 GLU cc_start: 0.7935 (pt0) cc_final: 0.7468 (pt0) REVERT: N 372 ARG cc_start: 0.8052 (mtm110) cc_final: 0.7811 (mtm-85) REVERT: R 11 ASP cc_start: 0.7437 (t0) cc_final: 0.7156 (t0) REVERT: R 50 LYS cc_start: 0.8325 (tptt) cc_final: 0.7769 (tptt) REVERT: R 62 ARG cc_start: 0.8175 (ptt180) cc_final: 0.7832 (ptt-90) REVERT: R 68 LYS cc_start: 0.7312 (ptpp) cc_final: 0.7006 (ptpp) REVERT: R 69 TYR cc_start: 0.7712 (m-80) cc_final: 0.7083 (m-80) REVERT: R 92 ASN cc_start: 0.7959 (m110) cc_final: 0.7525 (m110) REVERT: R 115 ASN cc_start: 0.7934 (t0) cc_final: 0.7588 (t0) REVERT: R 136 ILE cc_start: 0.8617 (OUTLIER) cc_final: 0.8203 (mt) REVERT: R 148 THR cc_start: 0.7981 (OUTLIER) cc_final: 0.7634 (p) REVERT: R 176 MET cc_start: 0.6796 (mtp) cc_final: 0.6556 (mtp) REVERT: R 191 LYS cc_start: 0.8522 (mtpt) cc_final: 0.8172 (mtpt) REVERT: R 205 GLU cc_start: 0.7344 (mp0) cc_final: 0.7027 (mp0) REVERT: R 210 ARG cc_start: 0.8440 (ttp-110) cc_final: 0.7953 (tmm-80) REVERT: R 218 TYR cc_start: 0.7716 (p90) cc_final: 0.7485 (p90) REVERT: R 223 PHE cc_start: 0.8043 (t80) cc_final: 0.7329 (t80) REVERT: R 224 GLU cc_start: 0.7791 (mm-30) cc_final: 0.7224 (mm-30) REVERT: R 226 GLU cc_start: 0.7616 (tm-30) cc_final: 0.7130 (tm-30) REVERT: R 238 LYS cc_start: 0.8041 (OUTLIER) cc_final: 0.7705 (mtmt) REVERT: R 241 GLU cc_start: 0.7210 (OUTLIER) cc_final: 0.6940 (tm-30) REVERT: R 242 LEU cc_start: 0.8442 (mt) cc_final: 0.7920 (mt) REVERT: R 254 ARG cc_start: 0.8215 (ttp80) cc_final: 0.7905 (mtp180) REVERT: R 255 PHE cc_start: 0.6704 (p90) cc_final: 0.5948 (p90) REVERT: R 263 GLN cc_start: 0.8650 (OUTLIER) cc_final: 0.7883 (mt0) REVERT: R 265 SER cc_start: 0.8412 (p) cc_final: 0.8143 (p) REVERT: R 274 ILE cc_start: 0.8392 (pt) cc_final: 0.8180 (pt) REVERT: R 275 HIS cc_start: 0.8255 (p90) cc_final: 0.6708 (p90) REVERT: R 278 THR cc_start: 0.8115 (m) cc_final: 0.7867 (p) REVERT: R 292 ASP cc_start: 0.7688 (m-30) cc_final: 0.7397 (m-30) REVERT: R 297 ASN cc_start: 0.6894 (m-40) cc_final: 0.6618 (m-40) REVERT: R 298 VAL cc_start: 0.8602 (t) cc_final: 0.8229 (m) REVERT: R 309 ILE cc_start: 0.9035 (tp) cc_final: 0.8670 (tt) REVERT: R 315 LYS cc_start: 0.8599 (tmmt) cc_final: 0.8291 (ptmm) REVERT: R 316 GLU cc_start: 0.8022 (tp30) cc_final: 0.7556 (tt0) REVERT: R 328 LYS cc_start: 0.8499 (mmtt) cc_final: 0.8211 (mmtt) REVERT: R 349 LEU cc_start: 0.8999 (OUTLIER) cc_final: 0.8519 (mp) REVERT: R 353 GLN cc_start: 0.7597 (mp10) cc_final: 0.7050 (mp10) REVERT: R 361 GLU cc_start: 0.7832 (pt0) cc_final: 0.7561 (pt0) REVERT: S 18 LYS cc_start: 0.7930 (mtmm) cc_final: 0.7435 (mtmm) REVERT: S 24 ASP cc_start: 0.7085 (t0) cc_final: 0.6614 (t0) REVERT: S 31 PHE cc_start: 0.7809 (p90) cc_final: 0.7305 (p90) REVERT: S 33 SER cc_start: 0.8456 (t) cc_final: 0.8015 (p) REVERT: S 34 ILE cc_start: 0.8244 (mt) cc_final: 0.7880 (tp) REVERT: S 64 ILE cc_start: 0.8730 (pt) cc_final: 0.8516 (pt) REVERT: S 72 GLU cc_start: 0.7498 (pt0) cc_final: 0.7072 (pp20) REVERT: S 81 ASP cc_start: 0.7420 (m-30) cc_final: 0.7129 (m-30) REVERT: S 83 GLU cc_start: 0.8009 (mt-10) cc_final: 0.7507 (mt-10) REVERT: S 85 ILE cc_start: 0.8770 (tt) cc_final: 0.8190 (pt) REVERT: S 91 TYR cc_start: 0.8179 (m-80) cc_final: 0.7704 (m-80) REVERT: S 93 GLU cc_start: 0.7588 (pt0) cc_final: 0.6226 (pt0) REVERT: S 99 GLU cc_start: 0.7251 (mp0) cc_final: 0.6925 (mp0) REVERT: S 109 PRO cc_start: 0.8386 (Cg_endo) cc_final: 0.7941 (Cg_exo) REVERT: S 113 LYS cc_start: 0.8236 (mttm) cc_final: 0.7682 (mttm) REVERT: S 125 GLU cc_start: 0.6902 (mp0) cc_final: 0.6058 (mp0) REVERT: S 126 THR cc_start: 0.8582 (m) cc_final: 0.8321 (p) REVERT: S 134 VAL cc_start: 0.8193 (m) cc_final: 0.7888 (p) REVERT: S 169 TYR cc_start: 0.7642 (m-80) cc_final: 0.7176 (m-80) REVERT: S 177 ARG cc_start: 0.7716 (ttt180) cc_final: 0.7326 (ttt180) REVERT: S 183 ARG cc_start: 0.7736 (ttm170) cc_final: 0.7436 (mmm-85) REVERT: S 184 ASP cc_start: 0.7495 (m-30) cc_final: 0.7251 (m-30) REVERT: S 195 GLU cc_start: 0.7187 (mm-30) cc_final: 0.6645 (mm-30) REVERT: S 196 ARG cc_start: 0.7699 (mtt180) cc_final: 0.7338 (mtt180) REVERT: S 207 GLU cc_start: 0.6803 (tp30) cc_final: 0.6361 (tp30) REVERT: S 214 GLU cc_start: 0.7814 (pt0) cc_final: 0.7351 (pt0) REVERT: S 225 ASN cc_start: 0.8326 (t0) cc_final: 0.8087 (t0) REVERT: S 255 PHE cc_start: 0.8083 (p90) cc_final: 0.7845 (p90) REVERT: S 263 GLN cc_start: 0.8189 (mm-40) cc_final: 0.7847 (mt0) REVERT: S 284 LYS cc_start: 0.8356 (ttmm) cc_final: 0.8005 (ttmm) REVERT: S 286 ASP cc_start: 0.6990 (m-30) cc_final: 0.6609 (m-30) REVERT: S 288 ASP cc_start: 0.7253 (t0) cc_final: 0.6909 (t0) REVERT: S 290 ARG cc_start: 0.8470 (mtt-85) cc_final: 0.8121 (mmt90) REVERT: S 292 ASP cc_start: 0.7608 (m-30) cc_final: 0.7250 (m-30) REVERT: S 313 MET cc_start: 0.8094 (tpp) cc_final: 0.7878 (tpp) REVERT: S 315 LYS cc_start: 0.8806 (tmmt) cc_final: 0.8480 (ttpp) REVERT: S 337 TYR cc_start: 0.7075 (m-10) cc_final: 0.6587 (m-80) REVERT: S 346 LEU cc_start: 0.8506 (tp) cc_final: 0.7973 (tp) REVERT: S 349 LEU cc_start: 0.8513 (OUTLIER) cc_final: 0.8233 (mt) REVERT: S 360 GLN cc_start: 0.7434 (pp30) cc_final: 0.7155 (pp30) REVERT: S 370 VAL cc_start: 0.8761 (m) cc_final: 0.8483 (p) REVERT: S 372 ARG cc_start: 0.7548 (ptp90) cc_final: 0.7281 (ptp90) REVERT: S 373 LYS cc_start: 0.6562 (mmtp) cc_final: 0.5714 (mttp) REVERT: U 24 ASP cc_start: 0.7850 (m-30) cc_final: 0.7146 (m-30) REVERT: U 28 ARG cc_start: 0.7646 (tpp80) cc_final: 0.7286 (tpp80) REVERT: U 51 ASP cc_start: 0.8205 (p0) cc_final: 0.7972 (p0) REVERT: U 62 ARG cc_start: 0.8093 (ptt180) cc_final: 0.7636 (ptp90) REVERT: U 67 LEU cc_start: 0.7918 (OUTLIER) cc_final: 0.7586 (tp) REVERT: U 68 LYS cc_start: 0.7797 (ptpp) cc_final: 0.7180 (ttpp) REVERT: U 113 LYS cc_start: 0.8182 (mttm) cc_final: 0.7799 (mttt) REVERT: U 117 GLU cc_start: 0.7712 (mt-10) cc_final: 0.7367 (mt-10) REVERT: U 118 LYS cc_start: 0.8093 (tptm) cc_final: 0.7315 (tptm) REVERT: U 119 MET cc_start: 0.7668 (ttp) cc_final: 0.7404 (ttm) REVERT: U 122 ILE cc_start: 0.8495 (tt) cc_final: 0.8230 (tt) REVERT: U 139 VAL cc_start: 0.8127 (m) cc_final: 0.7596 (t) REVERT: U 143 TYR cc_start: 0.8274 (m-80) cc_final: 0.6968 (m-80) REVERT: U 154 ASP cc_start: 0.7582 (t0) cc_final: 0.7141 (t0) REVERT: U 176 MET cc_start: 0.6825 (mtp) cc_final: 0.6496 (mtp) REVERT: U 184 ASP cc_start: 0.7897 (m-30) cc_final: 0.7642 (m-30) REVERT: U 191 LYS cc_start: 0.8577 (mtpt) cc_final: 0.8233 (tttp) REVERT: U 205 GLU cc_start: 0.6819 (mp0) cc_final: 0.6465 (mp0) REVERT: U 214 GLU cc_start: 0.8082 (pt0) cc_final: 0.7793 (pt0) REVERT: U 240 TYR cc_start: 0.7983 (t80) cc_final: 0.7730 (t80) REVERT: U 259 GLU cc_start: 0.8079 (OUTLIER) cc_final: 0.7342 (tp30) REVERT: U 265 SER cc_start: 0.8533 (p) cc_final: 0.8246 (p) REVERT: U 277 THR cc_start: 0.7460 (p) cc_final: 0.7060 (m) REVERT: U 284 LYS cc_start: 0.7896 (mttm) cc_final: 0.7446 (mtmt) REVERT: U 305 MET cc_start: 0.7750 (mmm) cc_final: 0.7482 (mmt) REVERT: U 315 LYS cc_start: 0.7681 (tmmt) cc_final: 0.7124 (tmmt) REVERT: U 318 THR cc_start: 0.8360 (m) cc_final: 0.7970 (p) REVERT: U 335 ARG cc_start: 0.7742 (mtm-85) cc_final: 0.6999 (mtm-85) REVERT: U 340 TRP cc_start: 0.7972 (t60) cc_final: 0.7213 (t60) REVERT: U 349 LEU cc_start: 0.8459 (OUTLIER) cc_final: 0.8153 (mp) REVERT: U 356 TRP cc_start: 0.7075 (m100) cc_final: 0.6447 (m100) REVERT: U 359 LYS cc_start: 0.8080 (ttmm) cc_final: 0.7686 (ttmm) REVERT: W 30 VAL cc_start: 0.8583 (p) cc_final: 0.8253 (m) REVERT: W 37 ARG cc_start: 0.8047 (mmt90) cc_final: 0.7712 (mpt-90) REVERT: W 61 LYS cc_start: 0.8454 (mtpp) cc_final: 0.8156 (mtpp) REVERT: W 68 LYS cc_start: 0.8459 (mtmm) cc_final: 0.8129 (mtpp) REVERT: W 69 TYR cc_start: 0.8210 (m-80) cc_final: 0.7298 (m-80) REVERT: W 83 GLU cc_start: 0.7498 (mt-10) cc_final: 0.7207 (mt-10) REVERT: W 110 LEU cc_start: 0.8261 (mp) cc_final: 0.8013 (tp) REVERT: W 118 LYS cc_start: 0.8421 (tptm) cc_final: 0.7545 (tptm) REVERT: W 153 LEU cc_start: 0.7781 (mm) cc_final: 0.7425 (mm) REVERT: W 163 VAL cc_start: 0.8612 (t) cc_final: 0.8341 (m) REVERT: W 176 MET cc_start: 0.6863 (mtt) cc_final: 0.6144 (mtt) REVERT: W 183 ARG cc_start: 0.7583 (tpp80) cc_final: 0.7067 (tpp-160) REVERT: W 191 LYS cc_start: 0.8551 (mtpt) cc_final: 0.7908 (mtpt) REVERT: W 195 GLU cc_start: 0.7473 (mm-30) cc_final: 0.7266 (mm-30) REVERT: W 196 ARG cc_start: 0.7597 (ttm170) cc_final: 0.7164 (mtt180) REVERT: W 214 GLU cc_start: 0.7642 (pt0) cc_final: 0.6925 (pp20) REVERT: W 215 LYS cc_start: 0.8357 (mmtt) cc_final: 0.7173 (mmtt) REVERT: W 223 PHE cc_start: 0.8457 (t80) cc_final: 0.8092 (t80) REVERT: W 241 GLU cc_start: 0.7415 (pp20) cc_final: 0.7138 (pp20) REVERT: W 242 LEU cc_start: 0.8642 (mp) cc_final: 0.8217 (mp) REVERT: W 252 ASN cc_start: 0.8899 (p0) cc_final: 0.8226 (p0) REVERT: W 253 GLU cc_start: 0.7951 (mp0) cc_final: 0.7363 (mp0) REVERT: W 260 THR cc_start: 0.8510 (m) cc_final: 0.8147 (t) REVERT: W 276 GLU cc_start: 0.7926 (tt0) cc_final: 0.7360 (tt0) REVERT: W 280 ASN cc_start: 0.8310 (m110) cc_final: 0.8015 (m110) REVERT: W 281 SER cc_start: 0.8166 (t) cc_final: 0.6995 (m) REVERT: W 283 MET cc_start: 0.7656 (mmm) cc_final: 0.7431 (mmm) REVERT: W 284 LYS cc_start: 0.8156 (mttm) cc_final: 0.7795 (mttm) REVERT: W 291 LYS cc_start: 0.8792 (tttm) cc_final: 0.8565 (mmtt) REVERT: W 299 MET cc_start: 0.7033 (mmm) cc_final: 0.6647 (mmm) REVERT: W 317 ILE cc_start: 0.8335 (mt) cc_final: 0.8118 (mm) REVERT: W 336 LYS cc_start: 0.8019 (tttp) cc_final: 0.7645 (tttp) REVERT: W 372 ARG cc_start: 0.7896 (mtt90) cc_final: 0.7666 (mtt180) outliers start: 115 outliers final: 75 residues processed: 1441 average time/residue: 0.4549 time to fit residues: 977.6142 Evaluate side-chains 1479 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 103 poor density : 1376 time to evaluate : 2.940 ------------------------------------------------------------------------------- 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 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 C residue 632 LEU 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 9 VAL Chi-restraints excluded: chain J residue 34 ILE Chi-restraints excluded: chain J residue 66 THR Chi-restraints excluded: chain J residue 72 GLU Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 107 GLU Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 185 LEU Chi-restraints excluded: chain J residue 226 GLU Chi-restraints excluded: chain J residue 266 PHE Chi-restraints excluded: chain J residue 299 MET Chi-restraints excluded: chain L residue 17 VAL Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 89 THR Chi-restraints excluded: chain L residue 123 MET Chi-restraints excluded: chain L residue 247 VAL Chi-restraints excluded: chain M residue 10 CYS Chi-restraints excluded: chain M residue 17 VAL Chi-restraints excluded: chain M residue 18 LYS Chi-restraints excluded: chain M residue 45 VAL Chi-restraints excluded: chain M residue 59 GLN Chi-restraints excluded: chain M residue 94 LEU Chi-restraints excluded: chain M residue 116 ARG Chi-restraints excluded: chain M residue 119 MET Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain M residue 219 VAL 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 165 ILE Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 185 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 248 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 54 VAL Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 89 THR Chi-restraints excluded: chain R residue 107 GLU Chi-restraints excluded: chain R residue 124 PHE Chi-restraints excluded: chain R residue 136 ILE Chi-restraints excluded: chain R residue 148 THR Chi-restraints excluded: chain R residue 165 ILE Chi-restraints excluded: chain R residue 238 LYS Chi-restraints excluded: chain R residue 241 GLU Chi-restraints excluded: chain R residue 247 VAL Chi-restraints excluded: chain R residue 263 GLN Chi-restraints excluded: chain R residue 320 LEU Chi-restraints excluded: chain R residue 324 THR Chi-restraints excluded: chain R residue 325 MET Chi-restraints excluded: chain R residue 334 GLU Chi-restraints excluded: chain R residue 349 LEU Chi-restraints excluded: chain R residue 370 VAL Chi-restraints excluded: chain S residue 54 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 205 GLU Chi-restraints excluded: chain S residue 236 LEU Chi-restraints excluded: chain S residue 320 LEU 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 67 LEU Chi-restraints excluded: chain U residue 202 THR Chi-restraints excluded: chain U residue 259 GLU Chi-restraints excluded: chain U residue 326 LYS Chi-restraints excluded: chain U residue 334 GLU 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 151 ILE Chi-restraints excluded: chain W residue 269 MET Chi-restraints excluded: chain W residue 354 GLN Chi-restraints excluded: chain W residue 368 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 4 optimal weight: 0.0980 chunk 79 optimal weight: 6.9990 chunk 327 optimal weight: 7.9990 chunk 189 optimal weight: 1.9990 chunk 257 optimal weight: 2.9990 chunk 259 optimal weight: 0.8980 chunk 5 optimal weight: 5.9990 chunk 144 optimal weight: 3.9990 chunk 267 optimal weight: 1.9990 chunk 288 optimal weight: 1.9990 chunk 22 optimal weight: 0.8980 overall best weight: 1.1784 ------------------------------------------------------------------------------- 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 ** J 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 354 GLN ** 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** ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 115 ASN ** W 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3658 r_free = 0.3658 target = 0.119444 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3413 r_free = 0.3413 target = 0.102554 restraints weight = 56178.497| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 55)----------------| | r_work = 0.3463 r_free = 0.3463 target = 0.105894 restraints weight = 26321.300| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3494 r_free = 0.3494 target = 0.107974 restraints weight = 15017.298| |-----------------------------------------------------------------------------| r_work (final): 0.3485 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7351 moved from start: 0.5692 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.090 28924 Z= 0.178 Angle : 0.826 13.489 39240 Z= 0.395 Chirality : 0.050 0.278 4380 Planarity : 0.005 0.055 5032 Dihedral : 6.567 99.649 4016 Min Nonbonded Distance : 1.825 Molprobity Statistics. All-atom Clashscore : 15.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.74 % Favored : 95.26 % Rotamer: Outliers : 3.85 % Allowed : 28.65 % Favored : 67.51 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.56 (0.14), residues: 3568 helix: -0.09 (0.13), residues: 1492 sheet: -1.31 (0.21), residues: 584 loop : -0.00 (0.18), residues: 1492 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.002 TRP R 340 HIS 0.009 0.001 HIS U 275 PHE 0.024 0.002 PHE C 540 TYR 0.040 0.002 TYR W 166 ARG 0.014 0.001 ARG R 206 Details of bonding type rmsd hydrogen bonds : bond 0.03356 ( 1120) hydrogen bonds : angle 5.23690 ( 2940) covalent geometry : bond 0.00394 (28924) covalent geometry : angle 0.82647 (39240) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 15715.52 seconds wall clock time: 272 minutes 15.70 seconds (16335.70 seconds total)