Starting phenix.real_space_refine on Tue Jun 24 07:40:11 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8vfm_43188/06_2025/8vfm_43188.cif Found real_map, /net/cci-nas-00/data/ceres_data/8vfm_43188/06_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_43188/06_2025/8vfm_43188.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8vfm_43188/06_2025/8vfm_43188.map" model { file = "/net/cci-nas-00/data/ceres_data/8vfm_43188/06_2025/8vfm_43188.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8vfm_43188/06_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-5710/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: 14.77, per 1000 atoms: 0.52 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: 6.14 Conformation dependent library (CDL) restraints added in 3.3 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: 3.32 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: 9.86 Time building geometry restraints manager: 7.37 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: 0.010 Normalize map: mean=0, sd=1: 1.940 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 0.950 Check model and map are aligned: 0.190 Set scattering table: 0.220 Process input model: 57.800 Find NCS groups from input model: 0.550 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:2.800 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 64.640 ------------------------------------------------------------------------------- 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 : 2.814 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: 0.4526 time to fit residues: 1053.1148 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 : 3.310 ------------------------------------------------------------------------------- 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 = 0.122228 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3452 r_free = 0.3452 target = 0.104577 restraints weight = 56181.679| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 47)----------------| | r_work = 0.3503 r_free = 0.3503 target = 0.108082 restraints weight = 26188.967| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3536 r_free = 0.3536 target = 0.110291 restraints weight = 14864.051| |-----------------------------------------------------------------------------| 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 9.752 39240 Z= 0.361 Chirality : 0.047 0.216 4380 Planarity : 0.005 0.046 5032 Dihedral : 7.566 106.306 4016 Min Nonbonded Distance : 1.866 Molprobity Statistics. All-atom Clashscore : 10.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.84 % Favored : 96.16 % Rotamer: Outliers : 2.35 % Allowed : 13.06 % Favored : 84.58 % 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 5.93312 ( 2940) covalent geometry : bond 0.00331 (28924) covalent geometry : angle 0.72401 (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 : 3.104 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: 0.7679 (ptp) cc_final: 0.7058 (ptp) REVERT: B 550 ILE cc_start: 0.8511 (mm) cc_final: 0.8305 (mm) REVERT: B 615 GLN cc_start: 0.6974 (mp10) cc_final: 0.6058 (mp10) REVERT: B 619 LEU cc_start: 0.8044 (mt) cc_final: 0.7693 (mt) REVERT: B 625 GLN cc_start: 0.7613 (tm-30) cc_final: 0.6899 (tm-30) REVERT: A 526 LEU cc_start: 0.8653 (mm) cc_final: 0.8407 (mm) REVERT: A 603 MET cc_start: 0.7562 (tpt) cc_final: 0.7299 (tpt) REVERT: A 607 LYS cc_start: 0.8204 (ttpp) cc_final: 0.7796 (ttpp) REVERT: A 674 VAL cc_start: 0.7060 (m) cc_final: 0.6747 (t) REVERT: C 615 GLN cc_start: 0.7072 (mp10) cc_final: 0.6474 (mp10) REVERT: C 647 LEU cc_start: 0.8334 (mm) cc_final: 0.8007 (mm) REVERT: I 615 GLN cc_start: 0.7491 (mp10) cc_final: 0.7024 (mp10) REVERT: I 647 LEU cc_start: 0.8261 (mm) cc_final: 0.7959 (mm) REVERT: I 657 ARG cc_start: 0.7584 (mmm-85) cc_final: 0.7216 (mmm-85) REVERT: J 31 PHE cc_start: 0.8028 (p90) cc_final: 0.7704 (p90) REVERT: J 61 LYS cc_start: 0.8678 (mtpp) cc_final: 0.8440 (mtpp) REVERT: J 78 ASN cc_start: 0.7600 (t0) cc_final: 0.7318 (t0) REVERT: J 82 MET cc_start: 0.8192 (tpt) cc_final: 0.7941 (mmm) REVERT: J 118 LYS cc_start: 0.7900 (tptm) cc_final: 0.7632 (tptm) REVERT: J 121 GLN cc_start: 0.8342 (tm-30) cc_final: 0.8089 (tm-30) REVERT: J 122 ILE cc_start: 0.8633 (tt) cc_final: 0.8233 (tp) REVERT: J 123 MET cc_start: 0.8160 (tpt) cc_final: 0.7829 (tpp) REVERT: J 134 VAL cc_start: 0.8602 (t) cc_final: 0.8383 (t) REVERT: J 136 ILE cc_start: 0.8676 (mp) cc_final: 0.8394 (mm) REVERT: J 137 GLN cc_start: 0.7967 (mm-40) cc_final: 0.7758 (mm-40) REVERT: J 143 TYR cc_start: 0.8124 (m-80) cc_final: 0.7628 (m-80) REVERT: J 165 ILE cc_start: 0.8463 (tt) cc_final: 0.7956 (pt) REVERT: J 183 ARG cc_start: 0.7598 (ttm110) cc_final: 0.7023 (tpp80) REVERT: J 187 ASP cc_start: 0.7105 (m-30) cc_final: 0.6666 (m-30) REVERT: J 191 LYS cc_start: 0.8456 (mtpt) cc_final: 0.8040 (ttpt) REVERT: J 192 ILE cc_start: 0.8903 (pt) cc_final: 0.8682 (pt) REVERT: J 199 SER cc_start: 0.8327 (t) cc_final: 0.8020 (p) REVERT: J 207 GLU cc_start: 0.7010 (tp30) cc_final: 0.6529 (tp30) REVERT: J 213 LYS cc_start: 0.8287 (ttpt) cc_final: 0.7948 (ttpt) REVERT: J 221 LEU cc_start: 0.8709 (tp) cc_final: 0.8251 (tt) REVERT: J 222 ASP cc_start: 0.8134 (t0) cc_final: 0.7604 (t0) REVERT: J 224 GLU cc_start: 0.8125 (mm-30) cc_final: 0.7877 (mm-30) REVERT: J 225 ASN cc_start: 0.7646 (m-40) cc_final: 0.6614 (m-40) REVERT: J 226 GLU cc_start: 0.6636 (tm-30) cc_final: 0.5952 (tm-30) REVERT: J 255 PHE cc_start: 0.7679 (p90) cc_final: 0.6992 (p90) REVERT: J 279 TYR cc_start: 0.8161 (t80) cc_final: 0.7257 (t80) REVERT: J 283 MET cc_start: 0.7734 (mmp) cc_final: 0.7338 (mmm) REVERT: J 286 ASP cc_start: 0.7356 (t0) cc_final: 0.7120 (t0) REVERT: J 290 ARG cc_start: 0.7844 (mtt90) cc_final: 0.7439 (mtt-85) REVERT: J 291 LYS cc_start: 0.8391 (tttm) cc_final: 0.8124 (mptt) REVERT: J 292 ASP cc_start: 0.7951 (m-30) cc_final: 0.7725 (m-30) REVERT: J 299 MET cc_start: 0.7087 (mmm) cc_final: 0.6803 (mpp) REVERT: J 303 THR cc_start: 0.7730 (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: 0.7764 (tp30) cc_final: 0.7263 (tp30) REVERT: J 323 SER cc_start: 0.7641 (p) cc_final: 0.7401 (m) REVERT: J 328 LYS cc_start: 0.7814 (mmtt) cc_final: 0.7436 (mmtt) REVERT: J 334 GLU cc_start: 0.7518 (pm20) cc_final: 0.6906 (pm20) REVERT: J 346 LEU cc_start: 0.8625 (tp) cc_final: 0.8360 (tp) REVERT: J 352 PHE cc_start: 0.8667 (t80) cc_final: 0.8448 (t80) REVERT: L 9 VAL cc_start: 0.8475 (m) cc_final: 0.8215 (p) REVERT: L 31 PHE cc_start: 0.8265 (p90) cc_final: 0.7979 (p90) REVERT: L 34 ILE cc_start: 0.8137 (mt) cc_final: 0.7512 (tp) REVERT: L 39 ARG cc_start: 0.7688 (OUTLIER) cc_final: 0.7122 (ptp90) REVERT: L 57 GLU cc_start: 0.7547 (pt0) cc_final: 0.7305 (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: 0.8256 (m100) REVERT: L 82 MET cc_start: 0.7915 (tpt) cc_final: 0.7489 (tpt) REVERT: L 83 GLU cc_start: 0.7948 (mt-10) cc_final: 0.7554 (mt-10) REVERT: L 84 LYS cc_start: 0.8317 (ttmm) cc_final: 0.8007 (ttmm) REVERT: L 88 HIS cc_start: 0.8367 (t-90) cc_final: 0.8110 (t70) REVERT: L 92 ASN cc_start: 0.7409 (m110) cc_final: 0.6785 (m110) REVERT: L 94 LEU cc_start: 0.8689 (OUTLIER) cc_final: 0.8334 (mt) REVERT: L 100 GLU cc_start: 0.7555 (mp0) cc_final: 0.6670 (mp0) REVERT: L 106 THR cc_start: 0.7600 (m) cc_final: 0.7377 (p) REVERT: L 119 MET cc_start: 0.7836 (ttm) cc_final: 0.7476 (ttp) REVERT: L 134 VAL cc_start: 0.8327 (t) cc_final: 0.8059 (m) REVERT: L 142 LEU cc_start: 0.8809 (OUTLIER) cc_final: 0.8585 (mm) REVERT: L 147 ARG cc_start: 0.7526 (OUTLIER) cc_final: 0.7197 (mtp180) REVERT: L 162 ASN cc_start: 0.7391 (m-40) cc_final: 0.7079 (m-40) REVERT: L 167 GLU cc_start: 0.7267 (pt0) cc_final: 0.6738 (pt0) REVERT: L 176 MET cc_start: 0.6577 (mtp) cc_final: 0.6125 (mtp) REVERT: L 191 LYS cc_start: 0.8321 (mtpt) cc_final: 0.8064 (mtpp) REVERT: L 192 ILE cc_start: 0.8448 (pt) cc_final: 0.8034 (tp) REVERT: L 210 ARG cc_start: 0.7931 (ttp-110) cc_final: 0.7724 (ttp80) REVERT: L 224 GLU cc_start: 0.8136 (mm-30) cc_final: 0.7928 (mm-30) REVERT: L 226 GLU cc_start: 0.7212 (tm-30) cc_final: 0.7002 (tm-30) REVERT: L 227 MET cc_start: 0.7914 (mmm) cc_final: 0.7523 (mmm) REVERT: L 236 LEU cc_start: 0.7329 (tp) cc_final: 0.6938 (tp) REVERT: L 238 LYS cc_start: 0.8468 (mttp) cc_final: 0.8128 (mttm) REVERT: L 259 GLU cc_start: 0.7274 (mm-30) cc_final: 0.6672 (mm-30) REVERT: L 263 GLN cc_start: 0.7912 (mp10) cc_final: 0.6944 (mp10) REVERT: L 276 GLU cc_start: 0.7560 (tt0) cc_final: 0.6955 (tt0) REVERT: L 280 ASN cc_start: 0.8201 (m-40) cc_final: 0.7443 (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: 0.8104 (pt) REVERT: L 291 LYS cc_start: 0.8644 (tttm) cc_final: 0.8328 (tptm) REVERT: L 306 TYR cc_start: 0.8089 (m-10) cc_final: 0.7309 (m-80) REVERT: L 313 MET cc_start: 0.7604 (mtp) cc_final: 0.7401 (mtp) REVERT: L 314 GLN cc_start: 0.8270 (tt0) cc_final: 0.7901 (tt0) REVERT: L 316 GLU cc_start: 0.7666 (tp30) cc_final: 0.7287 (tp30) REVERT: L 328 LYS cc_start: 0.7656 (mmtt) cc_final: 0.7355 (mtpp) REVERT: L 334 GLU cc_start: 0.7654 (mp0) cc_final: 0.7384 (mp0) REVERT: L 337 TYR cc_start: 0.7935 (m-10) cc_final: 0.7617 (m-10) REVERT: L 371 HIS cc_start: 0.7872 (m-70) cc_final: 0.7595 (m-70) REVERT: L 373 LYS cc_start: 0.7586 (mmtm) cc_final: 0.7369 (mmtm) REVERT: M 18 LYS cc_start: 0.8052 (mtmm) cc_final: 0.7624 (mttp) REVERT: M 39 ARG cc_start: 0.7382 (ptm-80) cc_final: 0.6877 (ptm160) REVERT: M 41 GLN cc_start: 0.7072 (mm-40) cc_final: 0.6802 (mm-40) REVERT: M 54 VAL cc_start: 0.8456 (m) cc_final: 0.8118 (p) REVERT: M 61 LYS cc_start: 0.8626 (mtpp) cc_final: 0.8189 (mtmm) REVERT: M 62 ARG cc_start: 0.8359 (ttp-110) cc_final: 0.7969 (ttp-110) REVERT: M 66 THR cc_start: 0.8036 (OUTLIER) cc_final: 0.7816 (t) REVERT: M 68 LYS cc_start: 0.8160 (ptpp) cc_final: 0.7807 (ptpp) REVERT: M 72 GLU cc_start: 0.7394 (pt0) cc_final: 0.7173 (pt0) REVERT: M 79 TRP cc_start: 0.8057 (m100) cc_final: 0.7373 (m100) REVERT: M 82 MET cc_start: 0.7674 (tpt) cc_final: 0.7378 (tpp) REVERT: M 85 ILE cc_start: 0.8861 (tt) cc_final: 0.8386 (tp) REVERT: M 91 TYR cc_start: 0.7721 (m-80) cc_final: 0.7335 (m-80) REVERT: M 99 GLU cc_start: 0.7398 (mp0) cc_final: 0.7029 (mp0) REVERT: M 100 GLU cc_start: 0.6864 (tm-30) cc_final: 0.6310 (tm-30) REVERT: M 105 LEU cc_start: 0.8547 (mt) cc_final: 0.8198 (mm) REVERT: M 115 ASN cc_start: 0.7886 (t0) cc_final: 0.7600 (t0) REVERT: M 117 GLU cc_start: 0.7880 (mt-10) cc_final: 0.7644 (mt-10) REVERT: M 122 ILE cc_start: 0.8290 (tt) cc_final: 0.7780 (tp) REVERT: M 128 ASN cc_start: 0.7475 (m-40) cc_final: 0.6432 (t0) REVERT: M 134 VAL cc_start: 0.8292 (t) cc_final: 0.7942 (p) REVERT: M 152 VAL cc_start: 0.8799 (OUTLIER) cc_final: 0.8495 (m) REVERT: M 157 ASP cc_start: 0.7405 (t70) cc_final: 0.6811 (t0) REVERT: M 187 ASP cc_start: 0.7824 (m-30) cc_final: 0.7595 (m-30) REVERT: M 199 SER cc_start: 0.8399 (t) cc_final: 0.8160 (p) REVERT: M 211 ASP cc_start: 0.7792 (m-30) cc_final: 0.7451 (m-30) REVERT: M 214 GLU cc_start: 0.7673 (pt0) cc_final: 0.7301 (pt0) REVERT: M 226 GLU cc_start: 0.7476 (tm-30) cc_final: 0.6609 (tm-30) REVERT: M 238 LYS cc_start: 0.8533 (mttm) cc_final: 0.8256 (mttm) REVERT: M 242 LEU cc_start: 0.8292 (mt) cc_final: 0.7995 (mt) REVERT: M 276 GLU cc_start: 0.7897 (tt0) cc_final: 0.7465 (tt0) REVERT: M 280 ASN cc_start: 0.7737 (m-40) cc_final: 0.7498 (m-40) REVERT: M 284 LYS cc_start: 0.8274 (mttm) cc_final: 0.7770 (ttmt) REVERT: M 288 ASP cc_start: 0.7030 (t0) cc_final: 0.6778 (t0) REVERT: M 290 ARG cc_start: 0.8068 (mtt90) cc_final: 0.7806 (mtt90) REVERT: M 292 ASP cc_start: 0.8468 (m-30) cc_final: 0.8266 (m-30) REVERT: M 305 MET cc_start: 0.7805 (mmm) cc_final: 0.7467 (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: 0.7404 (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: 0.7972 (tp) cc_final: 0.7743 (tt) REVERT: N 9 VAL cc_start: 0.7939 (m) cc_final: 0.7602 (p) REVERT: N 12 ASN cc_start: 0.7817 (m-40) cc_final: 0.7567 (m-40) REVERT: N 31 PHE cc_start: 0.7774 (p90) cc_final: 0.7546 (p90) REVERT: N 34 ILE cc_start: 0.8384 (mt) cc_final: 0.7976 (tp) REVERT: N 57 GLU cc_start: 0.8018 (pt0) cc_final: 0.7000 (pt0) REVERT: N 66 THR cc_start: 0.7989 (t) cc_final: 0.7733 (p) REVERT: N 67 LEU cc_start: 0.8100 (mt) cc_final: 0.7712 (mm) REVERT: N 68 LYS cc_start: 0.8152 (ptpp) cc_final: 0.7949 (ptpp) REVERT: N 78 ASN cc_start: 0.8177 (t0) cc_final: 0.7859 (t0) REVERT: N 82 MET cc_start: 0.7955 (tpt) cc_final: 0.7622 (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: 0.7574 (mtt90) cc_final: 0.7341 (ptp90) REVERT: N 100 GLU cc_start: 0.7333 (tm-30) cc_final: 0.6893 (tm-30) REVERT: N 107 GLU cc_start: 0.7124 (pt0) cc_final: 0.6908 (pt0) REVERT: N 116 ARG cc_start: 0.7807 (ttm170) cc_final: 0.7289 (mtm-85) REVERT: N 117 GLU cc_start: 0.7993 (mt-10) cc_final: 0.7615 (mt-10) REVERT: N 118 LYS cc_start: 0.8302 (tptm) cc_final: 0.7464 (tptm) REVERT: N 123 MET cc_start: 0.7712 (tpt) cc_final: 0.7071 (tpt) REVERT: N 136 ILE cc_start: 0.8629 (mp) cc_final: 0.8266 (mm) REVERT: N 147 ARG cc_start: 0.8035 (OUTLIER) cc_final: 0.7565 (ptp90) REVERT: N 148 THR cc_start: 0.8046 (p) cc_final: 0.7362 (m) REVERT: N 154 ASP cc_start: 0.8235 (t0) cc_final: 0.8031 (t0) REVERT: N 167 GLU cc_start: 0.7656 (pt0) cc_final: 0.7277 (pt0) REVERT: N 169 TYR cc_start: 0.7295 (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: 0.7028 (mmm-85) REVERT: N 189 LEU cc_start: 0.8644 (OUTLIER) cc_final: 0.8370 (tp) REVERT: N 191 LYS cc_start: 0.8142 (mtpt) cc_final: 0.7418 (mtpt) REVERT: N 195 GLU cc_start: 0.7444 (mm-30) cc_final: 0.7144 (mm-30) REVERT: N 207 GLU cc_start: 0.7468 (tp30) cc_final: 0.6850 (tp30) REVERT: N 213 LYS cc_start: 0.8514 (ttpt) cc_final: 0.8235 (ttpt) REVERT: N 250 ILE cc_start: 0.7958 (tt) cc_final: 0.7501 (pt) REVERT: N 255 PHE cc_start: 0.7770 (p90) cc_final: 0.7536 (p90) REVERT: N 263 GLN cc_start: 0.7874 (mp10) cc_final: 0.7029 (mt0) REVERT: N 266 PHE cc_start: 0.8118 (m-10) cc_final: 0.7806 (m-10) REVERT: N 276 GLU cc_start: 0.7777 (tt0) cc_final: 0.7391 (tt0) REVERT: N 292 ASP cc_start: 0.8305 (m-30) cc_final: 0.7665 (m-30) REVERT: N 294 TYR cc_start: 0.7794 (m-10) cc_final: 0.7404 (m-10) REVERT: N 296 ASN cc_start: 0.8334 (m-40) cc_final: 0.8051 (m110) REVERT: N 315 LYS cc_start: 0.8420 (tmmt) cc_final: 0.8082 (tmmt) REVERT: N 334 GLU cc_start: 0.8161 (mp0) cc_final: 0.7903 (mp0) REVERT: N 338 SER cc_start: 0.8153 (p) cc_final: 0.7814 (m) REVERT: N 349 LEU cc_start: 0.8391 (mp) cc_final: 0.8015 (mt) REVERT: N 358 THR cc_start: 0.7896 (p) cc_final: 0.7191 (t) REVERT: N 361 GLU cc_start: 0.7943 (pt0) cc_final: 0.7546 (pt0) REVERT: N 369 ILE cc_start: 0.8520 (tp) cc_final: 0.8304 (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: 0.8212 (m) REVERT: R 39 ARG cc_start: 0.7248 (OUTLIER) cc_final: 0.6081 (tpm170) REVERT: R 50 LYS cc_start: 0.8451 (tptt) cc_final: 0.7854 (tptt) REVERT: R 62 ARG cc_start: 0.8181 (ptt180) cc_final: 0.7717 (ptp90) REVERT: R 69 TYR cc_start: 0.7637 (m-80) cc_final: 0.7260 (m-80) REVERT: R 72 GLU cc_start: 0.7415 (pt0) cc_final: 0.7170 (pt0) REVERT: R 78 ASN cc_start: 0.7918 (t0) cc_final: 0.7539 (t0) REVERT: R 84 LYS cc_start: 0.8407 (ttmm) cc_final: 0.8108 (ttmm) REVERT: R 85 ILE cc_start: 0.8758 (tt) cc_final: 0.8417 (pt) REVERT: R 87 HIS cc_start: 0.8171 (t-90) cc_final: 0.7786 (t-90) REVERT: R 95 ARG cc_start: 0.7767 (mtm-85) cc_final: 0.7496 (mtm180) REVERT: R 105 LEU cc_start: 0.8277 (mt) cc_final: 0.7892 (mm) REVERT: R 111 ASN cc_start: 0.8026 (m110) cc_final: 0.7817 (m110) REVERT: R 115 ASN cc_start: 0.7954 (t0) cc_final: 0.7704 (t0) REVERT: R 117 GLU cc_start: 0.7762 (mt-10) cc_final: 0.7544 (mt-10) REVERT: R 121 GLN cc_start: 0.8124 (tm-30) cc_final: 0.7634 (tm-30) REVERT: R 123 MET cc_start: 0.8023 (tpt) cc_final: 0.7695 (tpt) REVERT: R 133 TYR cc_start: 0.7603 (t80) cc_final: 0.7375 (t80) REVERT: R 136 ILE cc_start: 0.8632 (mp) cc_final: 0.8401 (mm) REVERT: R 155 SER cc_start: 0.6366 (t) cc_final: 0.6096 (p) REVERT: R 157 ASP cc_start: 0.7774 (t70) cc_final: 0.7482 (t0) REVERT: R 176 MET cc_start: 0.6582 (mtp) cc_final: 0.6248 (mtp) REVERT: R 189 LEU cc_start: 0.8453 (tt) cc_final: 0.8126 (tp) REVERT: R 191 LYS cc_start: 0.8485 (mtpt) cc_final: 0.8242 (mtpt) REVERT: R 192 ILE cc_start: 0.8707 (pt) cc_final: 0.8259 (mm) REVERT: R 206 ARG cc_start: 0.7605 (ttp-110) cc_final: 0.7284 (ttp-110) REVERT: R 212 ILE cc_start: 0.8452 (mt) cc_final: 0.8162 (mt) REVERT: R 218 TYR cc_start: 0.7769 (p90) cc_final: 0.7533 (p90) REVERT: R 223 PHE cc_start: 0.8159 (t80) cc_final: 0.7831 (t80) REVERT: R 225 ASN cc_start: 0.8205 (t0) cc_final: 0.7922 (t0) REVERT: R 240 TYR cc_start: 0.7828 (t80) cc_final: 0.7412 (t80) REVERT: R 241 GLU cc_start: 0.7720 (pm20) cc_final: 0.7379 (pm20) REVERT: R 265 SER cc_start: 0.8309 (p) cc_final: 0.8029 (p) REVERT: R 275 HIS cc_start: 0.8532 (p90) cc_final: 0.8300 (p-80) REVERT: R 276 GLU cc_start: 0.8279 (tt0) cc_final: 0.8010 (tt0) REVERT: R 279 TYR cc_start: 0.7907 (t80) cc_final: 0.7567 (t80) REVERT: R 291 LYS cc_start: 0.8778 (tttm) cc_final: 0.8479 (tttm) REVERT: R 293 LEU cc_start: 0.8022 (mt) cc_final: 0.7674 (mt) REVERT: R 297 ASN cc_start: 0.7000 (m-40) cc_final: 0.6508 (m-40) REVERT: R 299 MET cc_start: 0.6867 (mmm) cc_final: 0.6467 (mmm) REVERT: R 315 LYS cc_start: 0.8667 (tmmt) cc_final: 0.8361 (ptmm) REVERT: R 320 LEU cc_start: 0.8423 (mp) cc_final: 0.8139 (tp) REVERT: R 326 LYS cc_start: 0.8166 (ptpp) cc_final: 0.7466 (ptpp) REVERT: R 328 LYS cc_start: 0.8446 (mmtt) cc_final: 0.7986 (mmtt) REVERT: R 330 ILE cc_start: 0.8357 (mm) cc_final: 0.7874 (tt) REVERT: R 353 GLN cc_start: 0.7338 (mp10) cc_final: 0.7082 (mp10) REVERT: R 359 LYS cc_start: 0.8369 (ttmm) cc_final: 0.7904 (ttmm) REVERT: R 361 GLU cc_start: 0.7717 (pt0) cc_final: 0.7409 (pt0) REVERT: R 362 TYR cc_start: 0.8507 (t80) cc_final: 0.8307 (t80) REVERT: S 17 VAL cc_start: 0.8489 (t) cc_final: 0.8257 (p) REVERT: S 18 LYS cc_start: 0.7970 (mtmm) cc_final: 0.7588 (mtmm) REVERT: S 31 PHE cc_start: 0.7727 (p90) cc_final: 0.6995 (p90) REVERT: S 44 MET cc_start: 0.6929 (mmt) cc_final: 0.6653 (mmt) REVERT: S 53 TYR cc_start: 0.6715 (m-80) cc_final: 0.6495 (m-80) REVERT: S 56 ASP cc_start: 0.8521 (m-30) cc_final: 0.8064 (m-30) REVERT: S 62 ARG cc_start: 0.7783 (ptt180) cc_final: 0.7336 (ttp80) REVERT: S 72 GLU cc_start: 0.7419 (pt0) cc_final: 0.7122 (pt0) REVERT: S 78 ASN cc_start: 0.7544 (t0) cc_final: 0.6906 (t0) REVERT: S 81 ASP cc_start: 0.7572 (m-30) cc_final: 0.7167 (m-30) REVERT: S 83 GLU cc_start: 0.7750 (mt-10) cc_final: 0.7481 (mt-10) REVERT: S 91 TYR cc_start: 0.8263 (m-80) cc_final: 0.7980 (m-80) REVERT: S 113 LYS cc_start: 0.8198 (mttm) cc_final: 0.7692 (mttm) REVERT: S 118 LYS cc_start: 0.8223 (tptm) cc_final: 0.7932 (tptm) REVERT: S 121 GLN cc_start: 0.7699 (tm-30) cc_final: 0.7360 (tm-30) REVERT: S 123 MET cc_start: 0.7726 (tpt) cc_final: 0.7502 (tpp) REVERT: S 169 TYR cc_start: 0.7954 (m-80) cc_final: 0.7432 (m-80) REVERT: S 184 ASP cc_start: 0.7610 (m-30) cc_final: 0.7370 (m-30) REVERT: S 191 LYS cc_start: 0.8385 (mtpt) cc_final: 0.7721 (mtpp) REVERT: S 195 GLU cc_start: 0.7247 (mm-30) cc_final: 0.6798 (mm-30) REVERT: S 207 GLU cc_start: 0.7159 (tp30) cc_final: 0.6757 (tp30) REVERT: S 212 ILE cc_start: 0.8388 (mt) cc_final: 0.8133 (pt) REVERT: S 214 GLU cc_start: 0.7802 (pt0) cc_final: 0.7365 (pt0) REVERT: S 253 GLU cc_start: 0.7228 (mp0) cc_final: 0.6777 (mp0) REVERT: S 259 GLU cc_start: 0.7684 (mm-30) cc_final: 0.7437 (mm-30) REVERT: S 263 GLN cc_start: 0.8029 (mm-40) cc_final: 0.7625 (mt0) REVERT: S 267 ILE cc_start: 0.8403 (pt) cc_final: 0.8050 (mm) REVERT: S 276 GLU cc_start: 0.7790 (tt0) cc_final: 0.7490 (tt0) REVERT: S 286 ASP cc_start: 0.7122 (OUTLIER) cc_final: 0.6901 (m-30) REVERT: S 287 ILE cc_start: 0.8027 (tt) cc_final: 0.7826 (mt) REVERT: S 290 ARG cc_start: 0.8343 (mtt-85) cc_final: 0.7905 (mtt-85) REVERT: S 291 LYS cc_start: 0.8624 (tttm) cc_final: 0.8119 (ttmm) REVERT: S 297 ASN cc_start: 0.7194 (m-40) cc_final: 0.6767 (m-40) REVERT: S 316 GLU cc_start: 0.7664 (tp30) cc_final: 0.7351 (tp30) REVERT: S 317 ILE cc_start: 0.8752 (mt) cc_final: 0.8499 (tp) REVERT: S 337 TYR cc_start: 0.7339 (m-10) cc_final: 0.6777 (m-80) REVERT: S 346 LEU cc_start: 0.8633 (tp) cc_final: 0.8153 (tt) REVERT: S 349 LEU cc_start: 0.8584 (mp) cc_final: 0.8273 (mt) REVERT: S 360 GLN cc_start: 0.7143 (pp30) cc_final: 0.6666 (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: 0.7852 (p) REVERT: U 31 PHE cc_start: 0.7852 (p90) cc_final: 0.7068 (p90) REVERT: U 47 MET cc_start: 0.4507 (mpp) cc_final: 0.4144 (mpp) REVERT: U 51 ASP cc_start: 0.7727 (p0) cc_final: 0.7526 (p0) REVERT: U 67 LEU cc_start: 0.7970 (mt) cc_final: 0.7716 (mt) REVERT: U 81 ASP cc_start: 0.7630 (m-30) cc_final: 0.7076 (m-30) REVERT: U 82 MET cc_start: 0.7658 (tpt) cc_final: 0.7451 (tpt) REVERT: U 84 LYS cc_start: 0.8524 (OUTLIER) cc_final: 0.8273 (ttmm) REVERT: U 93 GLU cc_start: 0.6958 (pt0) cc_final: 0.5938 (pt0) REVERT: U 105 LEU cc_start: 0.8163 (mt) cc_final: 0.7936 (mt) REVERT: U 117 GLU cc_start: 0.7685 (mt-10) cc_final: 0.7201 (mt-10) REVERT: U 118 LYS cc_start: 0.8057 (tptm) cc_final: 0.7238 (tptm) REVERT: U 121 GLN cc_start: 0.8228 (tm-30) cc_final: 0.7921 (tt0) REVERT: U 122 ILE cc_start: 0.8240 (tt) cc_final: 0.7926 (tt) REVERT: U 136 ILE cc_start: 0.8482 (mp) cc_final: 0.8233 (mm) REVERT: U 137 GLN cc_start: 0.8107 (mm110) cc_final: 0.7497 (mm110) REVERT: U 140 LEU cc_start: 0.8262 (mt) cc_final: 0.7923 (mm) REVERT: U 143 TYR cc_start: 0.8074 (m-80) cc_final: 0.6935 (m-80) REVERT: U 154 ASP cc_start: 0.7408 (t0) cc_final: 0.7161 (t0) REVERT: U 178 LEU cc_start: 0.8021 (OUTLIER) cc_final: 0.7795 (mm) REVERT: U 184 ASP cc_start: 0.7812 (m-30) cc_final: 0.7576 (m-30) REVERT: U 191 LYS cc_start: 0.8473 (mtpt) cc_final: 0.8206 (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: 0.7604 (t0) cc_final: 0.7383 (t0) REVERT: U 224 GLU cc_start: 0.8381 (tp30) cc_final: 0.7823 (tp30) REVERT: U 225 ASN cc_start: 0.7981 (m-40) cc_final: 0.7676 (t0) REVERT: U 238 LYS cc_start: 0.8339 (mmtt) cc_final: 0.7927 (mmmm) REVERT: U 250 ILE cc_start: 0.8191 (tt) cc_final: 0.7976 (pt) REVERT: U 275 HIS cc_start: 0.8055 (p90) cc_final: 0.7826 (p90) REVERT: U 284 LYS cc_start: 0.8012 (mttm) cc_final: 0.7451 (mtmt) REVERT: U 294 TYR cc_start: 0.8191 (m-10) cc_final: 0.7774 (m-80) REVERT: U 309 ILE cc_start: 0.8392 (tp) cc_final: 0.7981 (tt) REVERT: U 316 GLU cc_start: 0.7250 (tp30) cc_final: 0.7035 (tp30) REVERT: U 326 LYS cc_start: 0.7702 (ptpp) cc_final: 0.7485 (ptpp) REVERT: U 335 ARG cc_start: 0.7752 (mtm-85) cc_final: 0.7529 (mtm-85) REVERT: U 337 TYR cc_start: 0.7024 (m-10) cc_final: 0.6603 (m-10) REVERT: U 340 TRP cc_start: 0.8087 (t60) cc_final: 0.7667 (t60) REVERT: U 346 LEU cc_start: 0.8768 (tp) cc_final: 0.8419 (tp) REVERT: U 359 LYS cc_start: 0.8220 (ttmm) cc_final: 0.7736 (ttmm) REVERT: U 360 GLN cc_start: 0.8062 (tp40) cc_final: 0.7690 (tp40) REVERT: W 37 ARG cc_start: 0.8035 (mmt-90) cc_final: 0.7720 (mmt-90) REVERT: W 68 LYS cc_start: 0.8463 (mtmm) cc_final: 0.8144 (mtpp) REVERT: W 72 GLU cc_start: 0.7492 (pt0) cc_final: 0.7262 (pt0) REVERT: W 83 GLU cc_start: 0.7721 (mt-10) cc_final: 0.7382 (mt-10) REVERT: W 115 ASN cc_start: 0.7461 (t0) cc_final: 0.6925 (t0) REVERT: W 118 LYS cc_start: 0.8490 (tptm) cc_final: 0.7614 (tptm) REVERT: W 133 TYR cc_start: 0.6700 (t80) cc_final: 0.6421 (t80) REVERT: W 134 VAL cc_start: 0.8193 (t) cc_final: 0.7975 (t) REVERT: W 153 LEU cc_start: 0.7666 (mm) cc_final: 0.6983 (mm) REVERT: W 167 GLU cc_start: 0.7821 (pt0) cc_final: 0.7532 (pt0) REVERT: W 171 LEU cc_start: 0.8471 (mm) cc_final: 0.8194 (mm) REVERT: W 176 MET cc_start: 0.6611 (mtp) cc_final: 0.5884 (mtp) REVERT: W 183 ARG cc_start: 0.7615 (ttm110) cc_final: 0.7367 (ttm110) REVERT: W 191 LYS cc_start: 0.8408 (mtpt) cc_final: 0.7611 (mtpt) REVERT: W 195 GLU cc_start: 0.7611 (mm-30) cc_final: 0.7226 (mm-30) REVERT: W 205 GLU cc_start: 0.8017 (mp0) cc_final: 0.7654 (mp0) REVERT: W 214 GLU cc_start: 0.7503 (pt0) cc_final: 0.7135 (pp20) REVERT: W 221 LEU cc_start: 0.8649 (tp) cc_final: 0.8287 (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: 0.7906 (mm-30) cc_final: 0.7040 (tp30) REVERT: W 276 GLU cc_start: 0.7908 (tt0) cc_final: 0.7596 (tt0) REVERT: W 280 ASN cc_start: 0.8346 (m-40) cc_final: 0.8083 (m110) REVERT: W 281 SER cc_start: 0.8177 (t) cc_final: 0.7644 (m) REVERT: W 283 MET cc_start: 0.7810 (mmm) cc_final: 0.7578 (mmm) REVERT: W 290 ARG cc_start: 0.8262 (mtt90) cc_final: 0.7274 (ppt170) REVERT: W 292 ASP cc_start: 0.8119 (m-30) cc_final: 0.7837 (m-30) REVERT: W 293 LEU cc_start: 0.8008 (mt) cc_final: 0.7660 (mt) REVERT: W 316 GLU cc_start: 0.7809 (tp30) cc_final: 0.7336 (mt-10) REVERT: W 334 GLU cc_start: 0.7961 (pm20) cc_final: 0.7282 (pm20) REVERT: W 336 LYS cc_start: 0.8146 (tttp) cc_final: 0.7853 (tttp) REVERT: W 345 ILE cc_start: 0.8853 (mt) cc_final: 0.8619 (mt) REVERT: W 354 GLN cc_start: 0.7884 (pm20) cc_final: 0.7253 (pm20) REVERT: W 368 SER cc_start: 0.7979 (t) cc_final: 0.7561 (t) outliers start: 71 outliers final: 37 residues processed: 1482 average time/residue: 0.4522 time to fit residues: 1012.3146 Evaluate side-chains 1440 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 1391 time to evaluate : 3.189 ------------------------------------------------------------------------------- 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: 0.9980 chunk 19 optimal weight: 0.5980 chunk 139 optimal weight: 1.9990 chunk 203 optimal weight: 1.9990 chunk 341 optimal weight: 1.9990 chunk 122 optimal weight: 0.8980 chunk 302 optimal weight: 2.9990 chunk 152 optimal weight: 0.7980 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 12 ASN M 173 HIS ** N 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 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: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3701 r_free = 0.3701 target = 0.121769 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3442 r_free = 0.3442 target = 0.103997 restraints weight = 55761.990| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 56)----------------| | r_work = 0.3494 r_free = 0.3494 target = 0.107444 restraints weight = 25985.581| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3526 r_free = 0.3526 target = 0.109596 restraints weight = 14843.997| |-----------------------------------------------------------------------------| r_work (final): 0.3515 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7336 moved from start: 0.3552 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.090 28924 Z= 0.144 Angle : 0.691 12.083 39240 Z= 0.336 Chirality : 0.046 0.161 4380 Planarity : 0.004 0.043 5032 Dihedral : 7.035 102.211 4016 Min Nonbonded Distance : 1.852 Molprobity Statistics. All-atom Clashscore : 11.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.90 % Favored : 96.10 % Rotamer: Outliers : 3.81 % Allowed : 16.78 % Favored : 79.41 % 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: -1.43 (0.14), residues: 3568 helix: -0.95 (0.13), residues: 1416 sheet: -1.12 (0.25), residues: 440 loop : -0.73 (0.15), residues: 1712 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.002 TRP R 340 HIS 0.010 0.001 HIS R 101 PHE 0.027 0.001 PHE L 255 TYR 0.030 0.002 TYR W 166 ARG 0.008 0.001 ARG S 210 Details of bonding type rmsd hydrogen bonds : bond 0.03548 ( 1120) hydrogen bonds : angle 5.42812 ( 2940) covalent geometry : bond 0.00313 (28924) covalent geometry : angle 0.69128 (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: 115 poor density : 1410 time to evaluate : 2.927 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: 0.7699 (ptp) cc_final: 0.7047 (ptp) REVERT: B 566 ARG cc_start: 0.7820 (pmt-80) cc_final: 0.7402 (pmt-80) REVERT: B 615 GLN cc_start: 0.7127 (mp10) cc_final: 0.6178 (mp10) REVERT: B 619 LEU cc_start: 0.8084 (mt) cc_final: 0.7757 (mt) REVERT: B 625 GLN cc_start: 0.7567 (tm-30) cc_final: 0.6889 (tm-30) REVERT: A 526 LEU cc_start: 0.8644 (mm) cc_final: 0.8435 (mm) REVERT: A 575 ILE cc_start: 0.8649 (tp) cc_final: 0.8422 (tt) REVERT: A 603 MET cc_start: 0.7609 (tpt) cc_final: 0.7283 (tpt) REVERT: A 607 LYS cc_start: 0.8243 (ttpp) cc_final: 0.7825 (ttpp) REVERT: A 612 HIS cc_start: 0.8279 (m-70) cc_final: 0.8013 (m90) REVERT: A 674 VAL cc_start: 0.7209 (m) cc_final: 0.6945 (t) REVERT: C 551 ARG cc_start: 0.7313 (tpt-90) cc_final: 0.7103 (tpt-90) REVERT: C 615 GLN cc_start: 0.7160 (mp10) cc_final: 0.6585 (mp10) REVERT: C 647 LEU cc_start: 0.8290 (mm) cc_final: 0.7903 (mm) REVERT: I 547 LEU cc_start: 0.8366 (mp) cc_final: 0.8110 (mp) REVERT: I 615 GLN cc_start: 0.7504 (mp10) cc_final: 0.7073 (mp10) REVERT: I 646 VAL cc_start: 0.8571 (t) cc_final: 0.8288 (p) REVERT: I 647 LEU cc_start: 0.8301 (mm) cc_final: 0.7965 (mm) REVERT: J 61 LYS cc_start: 0.8703 (mtpp) cc_final: 0.8493 (mtpp) REVERT: J 78 ASN cc_start: 0.7553 (t0) cc_final: 0.7303 (t0) REVERT: J 94 LEU cc_start: 0.8546 (mm) cc_final: 0.8339 (mm) REVERT: J 111 ASN cc_start: 0.8299 (m110) cc_final: 0.8049 (m110) REVERT: J 117 GLU cc_start: 0.7774 (mt-10) cc_final: 0.7273 (mm-30) REVERT: J 118 LYS cc_start: 0.8021 (tptm) cc_final: 0.7689 (tptm) REVERT: J 121 GLN cc_start: 0.8259 (tm-30) cc_final: 0.8037 (tm-30) REVERT: J 122 ILE cc_start: 0.8633 (tt) cc_final: 0.8257 (tp) REVERT: J 134 VAL cc_start: 0.8546 (t) cc_final: 0.8017 (p) REVERT: J 136 ILE cc_start: 0.8697 (mp) cc_final: 0.8264 (tp) REVERT: J 142 LEU cc_start: 0.8733 (tp) cc_final: 0.8523 (tp) REVERT: J 165 ILE cc_start: 0.8461 (tt) cc_final: 0.8046 (pt) REVERT: J 166 TYR cc_start: 0.7883 (t80) cc_final: 0.7338 (t80) REVERT: J 183 ARG cc_start: 0.7574 (ttm110) cc_final: 0.6988 (tpp80) REVERT: J 187 ASP cc_start: 0.7147 (m-30) cc_final: 0.6687 (m-30) REVERT: J 191 LYS cc_start: 0.8376 (OUTLIER) cc_final: 0.8017 (ttpt) REVERT: J 199 SER cc_start: 0.8335 (t) cc_final: 0.8024 (p) REVERT: J 207 GLU cc_start: 0.6966 (tp30) cc_final: 0.6751 (tp30) REVERT: J 213 LYS cc_start: 0.8338 (ttpt) cc_final: 0.8017 (ttpt) REVERT: J 221 LEU cc_start: 0.8640 (tp) cc_final: 0.8275 (tt) REVERT: J 254 ARG cc_start: 0.7973 (ttp-170) cc_final: 0.7694 (ptm160) REVERT: J 259 GLU cc_start: 0.7782 (mm-30) cc_final: 0.6859 (mm-30) REVERT: J 263 GLN cc_start: 0.8243 (mp10) cc_final: 0.7313 (mp10) REVERT: J 279 TYR cc_start: 0.8202 (t80) cc_final: 0.7345 (t80) REVERT: J 283 MET cc_start: 0.7530 (mmp) cc_final: 0.7261 (mmm) REVERT: J 290 ARG cc_start: 0.7866 (mtt90) cc_final: 0.7354 (mtt-85) REVERT: J 291 LYS cc_start: 0.8435 (tttm) cc_final: 0.8120 (mptt) REVERT: J 292 ASP cc_start: 0.7955 (m-30) cc_final: 0.7639 (m-30) REVERT: J 293 LEU cc_start: 0.8007 (mt) cc_final: 0.7632 (mm) REVERT: J 299 MET cc_start: 0.7071 (mmm) cc_final: 0.6812 (mpp) REVERT: J 313 MET cc_start: 0.7910 (mmm) cc_final: 0.7550 (mmm) REVERT: J 315 LYS cc_start: 0.8999 (tttp) cc_final: 0.8549 (ptmm) REVERT: J 316 GLU cc_start: 0.7934 (tp30) cc_final: 0.7346 (tp30) REVERT: J 323 SER cc_start: 0.7742 (p) cc_final: 0.7490 (m) REVERT: J 328 LYS cc_start: 0.7681 (mmtt) cc_final: 0.7328 (mmtt) REVERT: J 337 TYR cc_start: 0.7299 (m-10) cc_final: 0.7016 (m-10) REVERT: J 339 VAL cc_start: 0.8598 (t) cc_final: 0.8315 (m) REVERT: J 346 LEU cc_start: 0.8662 (tp) cc_final: 0.8410 (tp) REVERT: L 16 LEU cc_start: 0.7997 (mp) cc_final: 0.7594 (mt) REVERT: L 31 PHE cc_start: 0.8330 (p90) cc_final: 0.7968 (p90) REVERT: L 34 ILE cc_start: 0.8329 (mt) cc_final: 0.7649 (tp) REVERT: L 39 ARG cc_start: 0.7564 (OUTLIER) cc_final: 0.6920 (ptp90) REVERT: L 61 LYS cc_start: 0.8169 (mtpp) cc_final: 0.7712 (mtpp) REVERT: L 76 ILE cc_start: 0.8520 (mt) cc_final: 0.7911 (mm) REVERT: L 79 TRP cc_start: 0.8655 (m100) cc_final: 0.8157 (m100) REVERT: L 82 MET cc_start: 0.7925 (tpt) cc_final: 0.7513 (tpt) REVERT: L 83 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7475 (mt-10) REVERT: L 84 LYS cc_start: 0.8338 (ttmm) cc_final: 0.7994 (ttmm) REVERT: L 88 HIS cc_start: 0.8457 (t-90) cc_final: 0.7943 (t-90) REVERT: L 90 PHE cc_start: 0.8491 (m-10) cc_final: 0.8256 (m-80) REVERT: L 91 TYR cc_start: 0.7924 (m-80) cc_final: 0.7677 (m-80) REVERT: L 92 ASN cc_start: 0.7561 (m110) cc_final: 0.7007 (m110) REVERT: L 94 LEU cc_start: 0.8678 (OUTLIER) cc_final: 0.8345 (mt) REVERT: L 100 GLU cc_start: 0.7653 (mp0) cc_final: 0.7304 (mp0) REVERT: L 119 MET cc_start: 0.7754 (ttm) cc_final: 0.7390 (ttp) REVERT: L 134 VAL cc_start: 0.8401 (t) cc_final: 0.8060 (m) REVERT: L 147 ARG cc_start: 0.7476 (OUTLIER) cc_final: 0.7210 (mtp180) REVERT: L 162 ASN cc_start: 0.7431 (m-40) cc_final: 0.7062 (m-40) REVERT: L 166 TYR cc_start: 0.7644 (t80) cc_final: 0.7433 (t80) REVERT: L 167 GLU cc_start: 0.7009 (pt0) cc_final: 0.6395 (pt0) REVERT: L 176 MET cc_start: 0.6587 (mtp) cc_final: 0.6156 (mtp) REVERT: L 183 ARG cc_start: 0.7734 (ttm-80) cc_final: 0.7522 (ttm170) REVERT: L 191 LYS cc_start: 0.8407 (mtpt) cc_final: 0.8092 (mtpp) REVERT: L 192 ILE cc_start: 0.8631 (pt) cc_final: 0.8223 (tp) REVERT: L 211 ASP cc_start: 0.7899 (m-30) cc_final: 0.7398 (m-30) REVERT: L 222 ASP cc_start: 0.7688 (t0) cc_final: 0.7425 (t0) REVERT: L 224 GLU cc_start: 0.8029 (mm-30) cc_final: 0.7818 (mm-30) REVERT: L 226 GLU cc_start: 0.7530 (tm-30) cc_final: 0.7194 (tm-30) REVERT: L 236 LEU cc_start: 0.7406 (tp) cc_final: 0.6979 (tp) REVERT: L 238 LYS cc_start: 0.8374 (mttp) cc_final: 0.8021 (ttmm) REVERT: L 259 GLU cc_start: 0.7289 (mm-30) cc_final: 0.6946 (mm-30) REVERT: L 263 GLN cc_start: 0.7952 (mp10) cc_final: 0.7479 (mp10) REVERT: L 276 GLU cc_start: 0.7529 (tt0) cc_final: 0.6990 (tt0) REVERT: L 280 ASN cc_start: 0.8198 (m-40) cc_final: 0.7500 (m110) REVERT: L 284 LYS cc_start: 0.8095 (mttm) cc_final: 0.7872 (mttm) REVERT: L 289 ILE cc_start: 0.8444 (mp) cc_final: 0.8188 (pt) REVERT: L 291 LYS cc_start: 0.8631 (tttm) cc_final: 0.8286 (tptm) REVERT: L 306 TYR cc_start: 0.7963 (m-10) cc_final: 0.7264 (m-80) REVERT: L 314 GLN cc_start: 0.8274 (tt0) cc_final: 0.7882 (tt0) REVERT: L 316 GLU cc_start: 0.7685 (tp30) cc_final: 0.7289 (tp30) REVERT: L 328 LYS cc_start: 0.7747 (mmtt) cc_final: 0.7362 (mtpp) REVERT: L 337 TYR cc_start: 0.7955 (m-10) cc_final: 0.7479 (m-10) REVERT: L 340 TRP cc_start: 0.8128 (t60) cc_final: 0.7500 (t60) REVERT: L 373 LYS cc_start: 0.7657 (mmtm) cc_final: 0.7408 (mmtm) REVERT: M 18 LYS cc_start: 0.8089 (mtmm) cc_final: 0.7553 (mttp) REVERT: M 37 ARG cc_start: 0.8341 (mmt90) cc_final: 0.7794 (mpt180) REVERT: M 39 ARG cc_start: 0.7326 (ptm-80) cc_final: 0.6865 (ttp80) REVERT: M 41 GLN cc_start: 0.7176 (mm-40) cc_final: 0.6799 (mm-40) REVERT: M 51 ASP cc_start: 0.7862 (p0) cc_final: 0.7359 (p0) REVERT: M 54 VAL cc_start: 0.8440 (m) cc_final: 0.8107 (p) REVERT: M 61 LYS cc_start: 0.8546 (mtpp) cc_final: 0.7937 (ptpp) REVERT: M 62 ARG cc_start: 0.8383 (ttp-110) cc_final: 0.7917 (ptp-170) REVERT: M 66 THR cc_start: 0.8033 (OUTLIER) cc_final: 0.7793 (t) REVERT: M 67 LEU cc_start: 0.8085 (mt) cc_final: 0.7837 (mm) REVERT: M 68 LYS cc_start: 0.8169 (ptpp) cc_final: 0.7867 (ptpp) REVERT: M 76 ILE cc_start: 0.8349 (mt) cc_final: 0.7587 (tp) REVERT: M 78 ASN cc_start: 0.8040 (p0) cc_final: 0.7653 (p0) REVERT: M 79 TRP cc_start: 0.8035 (m100) cc_final: 0.7263 (m100) REVERT: M 80 ASP cc_start: 0.8076 (m-30) cc_final: 0.7873 (p0) REVERT: M 81 ASP cc_start: 0.7622 (m-30) cc_final: 0.7004 (m-30) REVERT: M 85 ILE cc_start: 0.8906 (tt) cc_final: 0.8703 (tt) REVERT: M 91 TYR cc_start: 0.7647 (m-80) cc_final: 0.7412 (m-80) REVERT: M 99 GLU cc_start: 0.7389 (mp0) cc_final: 0.7034 (mp0) REVERT: M 100 GLU cc_start: 0.6831 (tm-30) cc_final: 0.6246 (tm-30) REVERT: M 107 GLU cc_start: 0.7564 (pt0) cc_final: 0.7343 (pt0) REVERT: M 115 ASN cc_start: 0.7742 (t0) cc_final: 0.7526 (t0) REVERT: M 117 GLU cc_start: 0.7868 (mt-10) cc_final: 0.7425 (mt-10) REVERT: M 125 GLU cc_start: 0.6609 (mp0) cc_final: 0.6192 (mp0) REVERT: M 128 ASN cc_start: 0.7533 (m-40) cc_final: 0.6478 (t0) REVERT: M 153 LEU cc_start: 0.8086 (OUTLIER) cc_final: 0.7779 (tp) REVERT: M 157 ASP cc_start: 0.7235 (t70) cc_final: 0.6711 (t0) REVERT: M 165 ILE cc_start: 0.8154 (pt) cc_final: 0.7874 (pt) REVERT: M 175 ILE cc_start: 0.8665 (mt) cc_final: 0.8448 (mt) REVERT: M 187 ASP cc_start: 0.7778 (m-30) cc_final: 0.7521 (m-30) REVERT: M 199 SER cc_start: 0.8537 (t) cc_final: 0.8252 (p) REVERT: M 211 ASP cc_start: 0.7742 (m-30) cc_final: 0.7467 (m-30) REVERT: M 214 GLU cc_start: 0.7736 (pt0) cc_final: 0.7345 (pt0) REVERT: M 222 ASP cc_start: 0.7888 (t0) cc_final: 0.7268 (t0) REVERT: M 224 GLU cc_start: 0.7893 (mm-30) cc_final: 0.7567 (mm-30) REVERT: M 225 ASN cc_start: 0.8161 (m-40) cc_final: 0.7505 (m-40) REVERT: M 226 GLU cc_start: 0.7713 (tm-30) cc_final: 0.6753 (tm-30) REVERT: M 238 LYS cc_start: 0.8378 (mttm) cc_final: 0.8141 (mttp) REVERT: M 252 ASN cc_start: 0.8462 (p0) cc_final: 0.8037 (p0) REVERT: M 255 PHE cc_start: 0.8151 (p90) cc_final: 0.7384 (p90) REVERT: M 276 GLU cc_start: 0.7954 (tt0) cc_final: 0.7569 (tt0) REVERT: M 283 MET cc_start: 0.7792 (mmm) cc_final: 0.7080 (mmm) REVERT: M 284 LYS cc_start: 0.8246 (mttm) cc_final: 0.7878 (ttmt) REVERT: M 288 ASP cc_start: 0.7249 (t0) cc_final: 0.6920 (t0) REVERT: M 309 ILE cc_start: 0.8750 (tp) cc_final: 0.8373 (tt) REVERT: M 323 SER cc_start: 0.8350 (p) cc_final: 0.8142 (t) REVERT: M 328 LYS cc_start: 0.7775 (mmtt) cc_final: 0.7498 (mmtp) REVERT: M 346 LEU cc_start: 0.8530 (tp) cc_final: 0.8198 (tt) REVERT: N 9 VAL cc_start: 0.7882 (m) cc_final: 0.7609 (p) REVERT: N 18 LYS cc_start: 0.7698 (mtmm) cc_final: 0.7230 (mtmm) REVERT: N 31 PHE cc_start: 0.7760 (p90) cc_final: 0.7556 (p90) REVERT: N 34 ILE cc_start: 0.8340 (mt) cc_final: 0.7970 (tp) REVERT: N 57 GLU cc_start: 0.7935 (pt0) cc_final: 0.7682 (pt0) REVERT: N 61 LYS cc_start: 0.8599 (mtmt) cc_final: 0.8392 (mtmt) REVERT: N 66 THR cc_start: 0.7982 (OUTLIER) cc_final: 0.7717 (p) REVERT: N 67 LEU cc_start: 0.8098 (mt) cc_final: 0.7738 (mm) REVERT: N 68 LYS cc_start: 0.8172 (ptpp) cc_final: 0.7938 (ptpp) REVERT: N 78 ASN cc_start: 0.8199 (t0) cc_final: 0.7855 (t0) REVERT: N 82 MET cc_start: 0.7982 (tpt) cc_final: 0.7743 (tpt) REVERT: N 85 ILE cc_start: 0.8945 (tt) cc_final: 0.8632 (tt) REVERT: N 86 TRP cc_start: 0.7965 (m-10) cc_final: 0.7497 (m-10) REVERT: N 95 ARG cc_start: 0.7611 (mtt90) cc_final: 0.7291 (ptp90) REVERT: N 100 GLU cc_start: 0.7345 (tm-30) cc_final: 0.6831 (tm-30) REVERT: N 107 GLU cc_start: 0.7140 (pt0) cc_final: 0.6932 (pt0) REVERT: N 116 ARG cc_start: 0.7885 (ttm170) cc_final: 0.7209 (mtm-85) REVERT: N 117 GLU cc_start: 0.8006 (mt-10) cc_final: 0.7551 (mt-10) REVERT: N 123 MET cc_start: 0.7738 (tpt) cc_final: 0.7147 (tpt) REVERT: N 136 ILE cc_start: 0.8651 (mp) cc_final: 0.8165 (mm) REVERT: N 143 TYR cc_start: 0.8218 (m-80) cc_final: 0.7976 (m-10) REVERT: N 147 ARG cc_start: 0.7973 (OUTLIER) cc_final: 0.7652 (ptp90) REVERT: N 154 ASP cc_start: 0.8256 (t0) cc_final: 0.8027 (t0) REVERT: N 167 GLU cc_start: 0.7515 (pt0) cc_final: 0.7196 (pt0) REVERT: N 169 TYR cc_start: 0.7300 (m-80) cc_final: 0.6958 (m-80) REVERT: N 175 ILE cc_start: 0.8872 (mt) cc_final: 0.8417 (tt) REVERT: N 183 ARG cc_start: 0.7547 (mmm-85) cc_final: 0.7199 (mmm-85) REVERT: N 189 LEU cc_start: 0.8627 (OUTLIER) cc_final: 0.8321 (tp) REVERT: N 191 LYS cc_start: 0.8213 (mtpt) cc_final: 0.7488 (mtpt) REVERT: N 195 GLU cc_start: 0.7449 (mm-30) cc_final: 0.7116 (mm-30) REVERT: N 196 ARG cc_start: 0.7998 (ttm170) cc_final: 0.7366 (ttm170) REVERT: N 207 GLU cc_start: 0.7344 (tp30) cc_final: 0.6825 (tp30) REVERT: N 213 LYS cc_start: 0.8553 (ttpt) cc_final: 0.8265 (ttpt) REVERT: N 218 TYR cc_start: 0.8206 (p90) cc_final: 0.7832 (p90) REVERT: N 253 GLU cc_start: 0.7527 (mp0) cc_final: 0.7128 (mp0) REVERT: N 255 PHE cc_start: 0.7772 (p90) cc_final: 0.7506 (p90) REVERT: N 263 GLN cc_start: 0.7906 (mp10) cc_final: 0.6928 (mt0) REVERT: N 266 PHE cc_start: 0.8136 (m-10) cc_final: 0.7804 (m-10) REVERT: N 275 HIS cc_start: 0.8308 (p90) cc_final: 0.8014 (p90) REVERT: N 276 GLU cc_start: 0.7791 (tt0) cc_final: 0.7382 (tt0) REVERT: N 292 ASP cc_start: 0.8232 (m-30) cc_final: 0.7566 (m-30) REVERT: N 294 TYR cc_start: 0.7706 (m-10) cc_final: 0.7365 (m-10) REVERT: N 296 ASN cc_start: 0.8354 (m-40) cc_final: 0.7970 (m110) REVERT: N 315 LYS cc_start: 0.8425 (tmmt) cc_final: 0.8149 (tmmt) REVERT: N 316 GLU cc_start: 0.7894 (tp30) cc_final: 0.6794 (tp30) REVERT: N 334 GLU cc_start: 0.8149 (mp0) cc_final: 0.7910 (mp0) REVERT: N 338 SER cc_start: 0.8215 (p) cc_final: 0.7950 (m) REVERT: N 345 ILE cc_start: 0.8849 (tt) cc_final: 0.8370 (tp) REVERT: N 349 LEU cc_start: 0.8420 (mp) cc_final: 0.8004 (mt) REVERT: N 358 THR cc_start: 0.7914 (p) cc_final: 0.7204 (t) REVERT: N 361 GLU cc_start: 0.7941 (pt0) cc_final: 0.7505 (pt0) REVERT: N 372 ARG cc_start: 0.7926 (mtm-85) cc_final: 0.7692 (mtm-85) REVERT: R 17 VAL cc_start: 0.8372 (t) cc_final: 0.8166 (m) REVERT: R 39 ARG cc_start: 0.7380 (OUTLIER) cc_final: 0.6984 (ptm-80) REVERT: R 50 LYS cc_start: 0.8410 (tptt) cc_final: 0.8037 (tptp) REVERT: R 62 ARG cc_start: 0.8196 (ptt180) cc_final: 0.7727 (ptp90) REVERT: R 69 TYR cc_start: 0.7724 (m-80) cc_final: 0.7281 (m-80) REVERT: R 72 GLU cc_start: 0.7459 (pt0) cc_final: 0.7174 (pt0) REVERT: R 78 ASN cc_start: 0.7905 (t0) cc_final: 0.7589 (t0) REVERT: R 84 LYS cc_start: 0.8417 (ttmm) cc_final: 0.8175 (ttmm) REVERT: R 87 HIS cc_start: 0.8085 (t-90) cc_final: 0.7766 (t-90) REVERT: R 93 GLU cc_start: 0.6152 (mp0) cc_final: 0.5874 (mp0) REVERT: R 95 ARG cc_start: 0.7782 (mtm-85) cc_final: 0.7317 (mtm-85) REVERT: R 105 LEU cc_start: 0.8250 (mt) cc_final: 0.7890 (mm) REVERT: R 115 ASN cc_start: 0.7949 (t0) cc_final: 0.7674 (t0) REVERT: R 117 GLU cc_start: 0.7824 (mt-10) cc_final: 0.7573 (mt-10) REVERT: R 121 GLN cc_start: 0.8127 (tm-30) cc_final: 0.7634 (tm-30) REVERT: R 127 PHE cc_start: 0.8171 (m-80) cc_final: 0.7937 (m-80) REVERT: R 133 TYR cc_start: 0.7643 (t80) cc_final: 0.7436 (t80) REVERT: R 136 ILE cc_start: 0.8617 (mp) cc_final: 0.8259 (mm) REVERT: R 137 GLN cc_start: 0.7712 (mm110) cc_final: 0.7505 (mm110) REVERT: R 155 SER cc_start: 0.6361 (t) cc_final: 0.6074 (p) REVERT: R 157 ASP cc_start: 0.7901 (t70) cc_final: 0.7654 (t0) REVERT: R 176 MET cc_start: 0.6629 (mtp) cc_final: 0.6401 (mtp) REVERT: R 189 LEU cc_start: 0.8518 (tt) cc_final: 0.8308 (tp) REVERT: R 191 LYS cc_start: 0.8486 (mtpt) cc_final: 0.8226 (mtpt) REVERT: R 198 TYR cc_start: 0.7778 (m-80) cc_final: 0.7510 (m-80) REVERT: R 210 ARG cc_start: 0.8403 (ttp-110) cc_final: 0.7944 (ttp-110) REVERT: R 218 TYR cc_start: 0.7829 (p90) cc_final: 0.7565 (p90) REVERT: R 223 PHE cc_start: 0.8099 (t80) cc_final: 0.7823 (t80) REVERT: R 224 GLU cc_start: 0.7887 (mm-30) cc_final: 0.7466 (mm-30) REVERT: R 238 LYS cc_start: 0.8134 (OUTLIER) cc_final: 0.7634 (mtmm) REVERT: R 240 TYR cc_start: 0.7789 (t80) cc_final: 0.7307 (t80) REVERT: R 241 GLU cc_start: 0.7751 (pm20) cc_final: 0.7383 (pm20) REVERT: R 254 ARG cc_start: 0.8184 (ttp80) cc_final: 0.7664 (ttp-170) REVERT: R 255 PHE cc_start: 0.6842 (p90) cc_final: 0.6002 (p90) REVERT: R 265 SER cc_start: 0.8398 (p) cc_final: 0.8127 (p) REVERT: R 275 HIS cc_start: 0.8473 (p90) cc_final: 0.7819 (p-80) REVERT: R 279 TYR cc_start: 0.7923 (t80) cc_final: 0.7691 (t80) REVERT: R 281 SER cc_start: 0.8627 (t) cc_final: 0.8421 (p) REVERT: R 291 LYS cc_start: 0.8763 (tttm) cc_final: 0.8513 (tttm) REVERT: R 293 LEU cc_start: 0.8110 (mt) cc_final: 0.7788 (mt) REVERT: R 297 ASN cc_start: 0.7014 (m-40) cc_final: 0.6524 (m-40) REVERT: R 299 MET cc_start: 0.6811 (mmm) cc_final: 0.6371 (mmm) REVERT: R 315 LYS cc_start: 0.8683 (tmmt) cc_final: 0.8354 (ptmm) REVERT: R 316 GLU cc_start: 0.8211 (tp30) cc_final: 0.7656 (tp30) REVERT: R 328 LYS cc_start: 0.8444 (mmtt) cc_final: 0.7881 (mmtt) REVERT: R 330 ILE cc_start: 0.8335 (mm) cc_final: 0.7911 (tt) REVERT: R 349 LEU cc_start: 0.8882 (OUTLIER) cc_final: 0.8533 (mt) REVERT: R 353 GLN cc_start: 0.7357 (mp10) cc_final: 0.7039 (mp10) REVERT: R 359 LYS cc_start: 0.8373 (ttmm) cc_final: 0.7940 (ttmm) REVERT: R 361 GLU cc_start: 0.7801 (pt0) cc_final: 0.7551 (pt0) REVERT: S 11 ASP cc_start: 0.6662 (t0) cc_final: 0.6354 (t0) REVERT: S 18 LYS cc_start: 0.7937 (mtmm) cc_final: 0.7533 (mtmm) REVERT: S 24 ASP cc_start: 0.7456 (t0) cc_final: 0.7008 (t0) REVERT: S 31 PHE cc_start: 0.7744 (p90) cc_final: 0.7146 (p90) REVERT: S 44 MET cc_start: 0.6912 (mmt) cc_final: 0.6596 (mmt) REVERT: S 61 LYS cc_start: 0.8311 (mtpp) cc_final: 0.8021 (mtpp) REVERT: S 78 ASN cc_start: 0.7617 (t0) cc_final: 0.6825 (t0) REVERT: S 81 ASP cc_start: 0.7590 (m-30) cc_final: 0.7106 (m-30) REVERT: S 83 GLU cc_start: 0.7839 (mt-10) cc_final: 0.7472 (mt-10) REVERT: S 91 TYR cc_start: 0.8279 (m-80) cc_final: 0.7749 (m-80) REVERT: S 113 LYS cc_start: 0.8104 (mttm) cc_final: 0.7692 (mttm) REVERT: S 118 LYS cc_start: 0.8199 (tptm) cc_final: 0.7902 (tptm) REVERT: S 121 GLN cc_start: 0.7625 (tm-30) cc_final: 0.7255 (tm-30) REVERT: S 139 VAL cc_start: 0.8606 (m) cc_final: 0.8343 (p) REVERT: S 169 TYR cc_start: 0.7873 (m-80) cc_final: 0.7322 (m-80) REVERT: S 184 ASP cc_start: 0.7547 (m-30) cc_final: 0.7271 (m-30) REVERT: S 191 LYS cc_start: 0.8364 (mtpt) cc_final: 0.7733 (mtpp) REVERT: S 195 GLU cc_start: 0.7236 (mm-30) cc_final: 0.6813 (mm-30) REVERT: S 196 ARG cc_start: 0.7686 (mtt-85) cc_final: 0.7434 (mtt180) REVERT: S 207 GLU cc_start: 0.7072 (tp30) cc_final: 0.6630 (tp30) REVERT: S 210 ARG cc_start: 0.8087 (ttp80) cc_final: 0.7813 (ttp80) REVERT: S 214 GLU cc_start: 0.7846 (pt0) cc_final: 0.7417 (pt0) REVERT: S 222 ASP cc_start: 0.8235 (t0) cc_final: 0.8016 (t0) REVERT: S 244 ASP cc_start: 0.8100 (p0) cc_final: 0.7428 (p0) REVERT: S 253 GLU cc_start: 0.7177 (mp0) cc_final: 0.6798 (mp0) REVERT: S 259 GLU cc_start: 0.7648 (mm-30) cc_final: 0.7407 (mm-30) REVERT: S 263 GLN cc_start: 0.8135 (mm-40) cc_final: 0.7714 (mt0) REVERT: S 276 GLU cc_start: 0.7727 (tt0) cc_final: 0.7511 (tt0) REVERT: S 279 TYR cc_start: 0.8190 (t80) cc_final: 0.7730 (t80) REVERT: S 283 MET cc_start: 0.8397 (mmp) cc_final: 0.8183 (mmp) REVERT: S 290 ARG cc_start: 0.8417 (mtt-85) cc_final: 0.7945 (mtt-85) REVERT: S 297 ASN cc_start: 0.7229 (m-40) cc_final: 0.6842 (m-40) REVERT: S 315 LYS cc_start: 0.8760 (tmmt) cc_final: 0.8433 (ttpt) REVERT: S 337 TYR cc_start: 0.7311 (m-10) cc_final: 0.6772 (m-80) REVERT: S 346 LEU cc_start: 0.8559 (tp) cc_final: 0.8063 (tp) REVERT: S 349 LEU cc_start: 0.8596 (mp) cc_final: 0.8249 (mt) REVERT: S 352 PHE cc_start: 0.8038 (t80) cc_final: 0.7774 (t80) REVERT: S 355 MET cc_start: 0.6892 (OUTLIER) cc_final: 0.6521 (ttp) REVERT: S 360 GLN cc_start: 0.7247 (pp30) cc_final: 0.6808 (pp30) REVERT: U 31 PHE cc_start: 0.7969 (p90) cc_final: 0.7500 (p90) REVERT: U 51 ASP cc_start: 0.7815 (p0) cc_final: 0.7581 (p0) REVERT: U 62 ARG cc_start: 0.7962 (ptt180) cc_final: 0.7621 (ptp90) REVERT: U 67 LEU cc_start: 0.7962 (mt) cc_final: 0.7737 (mt) REVERT: U 78 ASN cc_start: 0.6156 (t0) cc_final: 0.5534 (p0) REVERT: U 84 LYS cc_start: 0.8541 (OUTLIER) cc_final: 0.8234 (ttmm) REVERT: U 93 GLU cc_start: 0.7001 (pt0) cc_final: 0.6203 (pt0) REVERT: U 117 GLU cc_start: 0.7714 (mt-10) cc_final: 0.7213 (mt-10) REVERT: U 118 LYS cc_start: 0.8097 (tptm) cc_final: 0.7291 (tptm) REVERT: U 121 GLN cc_start: 0.8274 (tm-30) cc_final: 0.7988 (tt0) REVERT: U 122 ILE cc_start: 0.8255 (tt) cc_final: 0.8019 (tt) REVERT: U 134 VAL cc_start: 0.8153 (t) cc_final: 0.7779 (m) REVERT: U 136 ILE cc_start: 0.8463 (mp) cc_final: 0.8169 (mm) REVERT: U 137 GLN cc_start: 0.8096 (mm110) cc_final: 0.7501 (mm-40) REVERT: U 140 LEU cc_start: 0.8217 (mt) cc_final: 0.7919 (mm) REVERT: U 143 TYR cc_start: 0.8003 (m-80) cc_final: 0.7202 (m-80) REVERT: U 154 ASP cc_start: 0.7570 (t0) cc_final: 0.7350 (t0) REVERT: U 167 GLU cc_start: 0.7475 (pt0) cc_final: 0.7174 (pm20) REVERT: U 184 ASP cc_start: 0.7877 (m-30) cc_final: 0.7543 (m-30) REVERT: U 191 LYS cc_start: 0.8521 (mtpt) cc_final: 0.8259 (tttp) REVERT: U 193 LEU cc_start: 0.8620 (OUTLIER) cc_final: 0.8387 (mt) REVERT: U 205 GLU cc_start: 0.7403 (mp0) cc_final: 0.7022 (mp0) REVERT: U 207 GLU cc_start: 0.7877 (mm-30) cc_final: 0.7547 (mm-30) REVERT: U 211 ASP cc_start: 0.7913 (m-30) cc_final: 0.7375 (m-30) REVERT: U 222 ASP cc_start: 0.7611 (t0) cc_final: 0.7288 (t0) REVERT: U 224 GLU cc_start: 0.8401 (tp30) cc_final: 0.7573 (tp30) REVERT: U 226 GLU cc_start: 0.7361 (tm-30) cc_final: 0.6910 (tm-30) REVERT: U 238 LYS cc_start: 0.8311 (mmtt) cc_final: 0.7804 (mmmt) REVERT: U 240 TYR cc_start: 0.8229 (t80) cc_final: 0.7798 (t80) REVERT: U 250 ILE cc_start: 0.8225 (tt) cc_final: 0.7287 (pt) REVERT: U 259 GLU cc_start: 0.7855 (mm-30) cc_final: 0.7347 (tp30) REVERT: U 265 SER cc_start: 0.8483 (p) cc_final: 0.8240 (p) REVERT: U 284 LYS cc_start: 0.8024 (mttm) cc_final: 0.7657 (mttm) REVERT: U 294 TYR cc_start: 0.8268 (m-10) cc_final: 0.7851 (m-80) REVERT: U 309 ILE cc_start: 0.8432 (tp) cc_final: 0.7991 (tt) REVERT: U 315 LYS cc_start: 0.8111 (tmmt) cc_final: 0.7626 (tmmt) REVERT: U 320 LEU cc_start: 0.8784 (mt) cc_final: 0.8523 (mt) REVERT: U 326 LYS cc_start: 0.7834 (ptpp) cc_final: 0.7575 (ptpp) REVERT: U 340 TRP cc_start: 0.8142 (t60) cc_final: 0.7387 (t60) REVERT: U 352 PHE cc_start: 0.7944 (t80) cc_final: 0.7676 (t80) REVERT: U 359 LYS cc_start: 0.8223 (ttmm) cc_final: 0.7774 (ttmm) REVERT: W 61 LYS cc_start: 0.8437 (mtpp) cc_final: 0.8128 (mtpp) REVERT: W 68 LYS cc_start: 0.8481 (mtmm) cc_final: 0.8220 (mtpp) REVERT: W 96 VAL cc_start: 0.8378 (m) cc_final: 0.8171 (p) REVERT: W 110 LEU cc_start: 0.8173 (mp) cc_final: 0.7901 (tp) REVERT: W 116 ARG cc_start: 0.7839 (ttm110) cc_final: 0.7515 (mtp180) REVERT: W 118 LYS cc_start: 0.8466 (tptm) cc_final: 0.7682 (tptm) REVERT: W 153 LEU cc_start: 0.7728 (mm) cc_final: 0.7420 (mm) REVERT: W 171 LEU cc_start: 0.8624 (mm) cc_final: 0.8368 (mm) REVERT: W 176 MET cc_start: 0.6642 (mtp) cc_final: 0.5895 (mtp) REVERT: W 183 ARG cc_start: 0.7517 (ttm110) cc_final: 0.7217 (tpp-160) REVERT: W 191 LYS cc_start: 0.8495 (mtpt) cc_final: 0.7728 (mtpt) REVERT: W 195 GLU cc_start: 0.7562 (mm-30) cc_final: 0.7196 (mm-30) REVERT: W 210 ARG cc_start: 0.7631 (ttp80) cc_final: 0.6925 (ttp80) REVERT: W 214 GLU cc_start: 0.7393 (pt0) cc_final: 0.7147 (pp20) REVERT: W 223 PHE cc_start: 0.8716 (t80) cc_final: 0.8494 (t80) REVERT: W 226 GLU cc_start: 0.7434 (tm-30) cc_final: 0.7158 (tm-30) REVERT: W 259 GLU cc_start: 0.7966 (mm-30) cc_final: 0.7046 (tp30) REVERT: W 260 THR cc_start: 0.8504 (m) cc_final: 0.8107 (p) REVERT: W 276 GLU cc_start: 0.7975 (tt0) cc_final: 0.7656 (tt0) REVERT: W 280 ASN cc_start: 0.8359 (m-40) cc_final: 0.8125 (m110) REVERT: W 281 SER cc_start: 0.8183 (t) cc_final: 0.7662 (m) REVERT: W 283 MET cc_start: 0.7858 (mmm) cc_final: 0.7520 (mmm) REVERT: W 290 ARG cc_start: 0.8309 (mtt90) cc_final: 0.8058 (mtt90) REVERT: W 291 LYS cc_start: 0.8837 (tttm) cc_final: 0.8615 (mmtt) REVERT: W 292 ASP cc_start: 0.8125 (m-30) cc_final: 0.7859 (m-30) REVERT: W 293 LEU cc_start: 0.7974 (mt) cc_final: 0.7680 (mt) REVERT: W 305 MET cc_start: 0.7942 (mmm) cc_final: 0.7682 (mmm) REVERT: W 315 LYS cc_start: 0.8261 (tmmt) cc_final: 0.8053 (tmmt) REVERT: W 335 ARG cc_start: 0.6963 (mtm-85) cc_final: 0.6470 (mtm-85) REVERT: W 354 GLN cc_start: 0.7996 (pm20) cc_final: 0.7732 (pm20) outliers start: 115 outliers final: 60 residues processed: 1448 average time/residue: 0.4486 time to fit residues: 977.4665 Evaluate side-chains 1457 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 75 poor density : 1382 time to evaluate : 3.094 ------------------------------------------------------------------------------- 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 261 LEU Chi-restraints excluded: chain J residue 298 VAL 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 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 241 GLU Chi-restraints excluded: chain N residue 267 ILE Chi-restraints excluded: chain R residue 39 ARG 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 30 VAL 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 S residue 355 MET Chi-restraints excluded: chain U residue 14 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 300 SER 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: 2.9990 chunk 127 optimal weight: 0.9990 chunk 6 optimal weight: 1.9990 chunk 58 optimal weight: 10.0000 chunk 338 optimal weight: 3.9990 chunk 186 optimal weight: 2.9990 chunk 146 optimal weight: 0.8980 chunk 112 optimal weight: 2.9990 chunk 21 optimal weight: 2.9990 chunk 172 optimal weight: 5.9990 overall best weight: 1.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 522 GLN B 536 HIS A 615 GLN ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 173 HIS M 280 ASN ** N 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 173 HIS S 41 GLN ** U 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3647 r_free = 0.3647 target = 0.118325 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3382 r_free = 0.3382 target = 0.100266 restraints weight = 56161.052| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3437 r_free = 0.3437 target = 0.103815 restraints weight = 25414.445| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3469 r_free = 0.3469 target = 0.106028 restraints weight = 14284.873| |-----------------------------------------------------------------------------| r_work (final): 0.3460 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7399 moved from start: 0.4302 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.137 28924 Z= 0.256 Angle : 0.772 12.819 39240 Z= 0.380 Chirality : 0.050 0.218 4380 Planarity : 0.005 0.048 5032 Dihedral : 7.195 117.186 4016 Min Nonbonded Distance : 1.800 Molprobity Statistics. All-atom Clashscore : 12.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.18 % Favored : 95.82 % Rotamer: Outliers : 5.01 % Allowed : 18.60 % Favored : 76.39 % 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: -1.06 (0.14), residues: 3568 helix: -0.77 (0.13), residues: 1444 sheet: -1.05 (0.24), residues: 456 loop : -0.34 (0.16), residues: 1668 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.075 0.002 TRP R 340 HIS 0.011 0.001 HIS R 101 PHE 0.020 0.002 PHE L 352 TYR 0.025 0.002 TYR N 279 ARG 0.010 0.001 ARG L 210 Details of bonding type rmsd hydrogen bonds : bond 0.03829 ( 1120) hydrogen bonds : angle 5.57806 ( 2940) covalent geometry : bond 0.00528 (28924) covalent geometry : angle 0.77221 (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 1640 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 151 poor density : 1489 time to evaluate : 3.330 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. 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: 0.7807 (ptp) cc_final: 0.7173 (ptp) REVERT: B 566 ARG cc_start: 0.7916 (pmt-80) cc_final: 0.7544 (pmt-80) REVERT: B 606 LEU cc_start: 0.8198 (tp) cc_final: 0.7974 (tp) REVERT: B 607 LYS cc_start: 0.8148 (ttpp) cc_final: 0.7856 (ttpp) REVERT: B 612 HIS cc_start: 0.8508 (m-70) cc_final: 0.8055 (m90) REVERT: B 615 GLN cc_start: 0.7326 (mp10) cc_final: 0.6374 (mp10) REVERT: B 619 LEU cc_start: 0.8239 (mt) cc_final: 0.7905 (mt) REVERT: B 625 GLN cc_start: 0.7484 (tm-30) cc_final: 0.6794 (tm-30) REVERT: A 543 ARG cc_start: 0.7932 (ttt-90) cc_final: 0.7623 (ttt90) REVERT: A 603 MET cc_start: 0.7641 (tpt) cc_final: 0.7313 (tpt) REVERT: A 612 HIS cc_start: 0.8436 (m-70) cc_final: 0.8103 (m90) REVERT: A 621 GLU cc_start: 0.8051 (tt0) cc_final: 0.7749 (tt0) REVERT: C 526 LEU cc_start: 0.8383 (mt) cc_final: 0.8132 (mt) REVERT: C 551 ARG cc_start: 0.7527 (tpt-90) cc_final: 0.7159 (tpt-90) REVERT: C 615 GLN cc_start: 0.7091 (mp10) cc_final: 0.6488 (mp10) REVERT: C 643 LEU cc_start: 0.7503 (mt) cc_final: 0.7201 (mt) REVERT: C 647 LEU cc_start: 0.8233 (mm) cc_final: 0.7856 (mm) REVERT: I 615 GLN cc_start: 0.7579 (mp10) cc_final: 0.7228 (mp10) REVERT: I 646 VAL cc_start: 0.8564 (t) cc_final: 0.8361 (p) REVERT: I 647 LEU cc_start: 0.8396 (mm) cc_final: 0.8058 (mm) REVERT: J 31 PHE cc_start: 0.8082 (p90) cc_final: 0.7812 (p90) REVERT: J 61 LYS cc_start: 0.8666 (mtpp) cc_final: 0.8390 (mtpp) REVERT: J 78 ASN cc_start: 0.7506 (t0) cc_final: 0.7220 (t0) REVERT: J 92 ASN cc_start: 0.8296 (m110) cc_final: 0.7850 (t0) REVERT: J 117 GLU cc_start: 0.7831 (mt-10) cc_final: 0.7290 (mm-30) REVERT: J 121 GLN cc_start: 0.8345 (tm-30) cc_final: 0.7976 (tm-30) REVERT: J 136 ILE cc_start: 0.8772 (mp) cc_final: 0.8350 (tp) REVERT: J 165 ILE cc_start: 0.8425 (tt) cc_final: 0.8151 (mt) REVERT: J 166 TYR cc_start: 0.8031 (t80) cc_final: 0.7245 (t80) REVERT: J 183 ARG cc_start: 0.7696 (ttm110) cc_final: 0.6964 (tpp80) REVERT: J 187 ASP cc_start: 0.7385 (m-30) cc_final: 0.6860 (m-30) REVERT: J 191 LYS cc_start: 0.8364 (OUTLIER) cc_final: 0.8030 (ttpt) REVERT: J 199 SER cc_start: 0.8393 (t) cc_final: 0.8114 (p) REVERT: J 207 GLU cc_start: 0.6920 (tp30) cc_final: 0.6665 (tp30) REVERT: J 213 LYS cc_start: 0.8448 (ttpt) cc_final: 0.8152 (ttpt) REVERT: J 221 LEU cc_start: 0.8672 (tp) cc_final: 0.8366 (tt) REVERT: J 222 ASP cc_start: 0.8066 (t0) cc_final: 0.7236 (t0) REVERT: J 225 ASN cc_start: 0.7885 (m-40) cc_final: 0.7290 (m-40) REVERT: J 226 GLU cc_start: 0.7138 (OUTLIER) cc_final: 0.6199 (tm-30) REVERT: J 238 LYS cc_start: 0.8337 (mmmm) cc_final: 0.7831 (mtmm) REVERT: J 254 ARG cc_start: 0.8129 (ttp-170) cc_final: 0.7599 (ptm160) REVERT: J 259 GLU cc_start: 0.7763 (mm-30) cc_final: 0.6409 (mm-30) REVERT: J 263 GLN cc_start: 0.8256 (mp10) cc_final: 0.6910 (mp10) REVERT: J 279 TYR cc_start: 0.8220 (t80) cc_final: 0.7304 (t80) REVERT: J 283 MET cc_start: 0.7512 (mmp) cc_final: 0.7115 (mmm) REVERT: J 284 LYS cc_start: 0.8576 (mttm) cc_final: 0.8034 (mmtt) REVERT: J 289 ILE cc_start: 0.8362 (mp) cc_final: 0.7735 (mp) REVERT: J 290 ARG cc_start: 0.7937 (mtt90) cc_final: 0.7440 (mtt-85) REVERT: J 291 LYS cc_start: 0.8498 (tttm) cc_final: 0.8014 (mptt) REVERT: J 292 ASP cc_start: 0.8060 (m-30) cc_final: 0.7688 (m-30) REVERT: J 293 LEU cc_start: 0.8089 (mt) cc_final: 0.7816 (mm) REVERT: J 294 TYR cc_start: 0.8186 (m-10) cc_final: 0.7743 (m-80) REVERT: J 298 VAL cc_start: 0.8072 (t) cc_final: 0.7558 (p) REVERT: J 313 MET cc_start: 0.8052 (mmm) cc_final: 0.7661 (mmm) REVERT: J 315 LYS cc_start: 0.8885 (tttp) cc_final: 0.8677 (ptmm) REVERT: J 316 GLU cc_start: 0.8127 (tp30) cc_final: 0.7654 (tp30) REVERT: J 323 SER cc_start: 0.7896 (p) cc_final: 0.7608 (m) REVERT: J 326 LYS cc_start: 0.8391 (mmtm) cc_final: 0.8173 (mmtm) REVERT: J 328 LYS cc_start: 0.7719 (mmtt) cc_final: 0.7310 (mmtt) REVERT: J 335 ARG cc_start: 0.7766 (mtm-85) cc_final: 0.7526 (mtm180) REVERT: J 346 LEU cc_start: 0.8809 (tp) cc_final: 0.8571 (tp) REVERT: L 16 LEU cc_start: 0.7994 (mp) cc_final: 0.7634 (mt) REVERT: L 31 PHE cc_start: 0.8371 (p90) cc_final: 0.7932 (p90) REVERT: L 33 SER cc_start: 0.8657 (t) cc_final: 0.8392 (t) REVERT: L 34 ILE cc_start: 0.8480 (mt) cc_final: 0.7969 (tp) REVERT: L 39 ARG cc_start: 0.7491 (OUTLIER) cc_final: 0.6962 (ptp90) REVERT: L 57 GLU cc_start: 0.7915 (OUTLIER) cc_final: 0.7375 (pm20) REVERT: L 61 LYS cc_start: 0.8341 (mtpp) cc_final: 0.8079 (mtpp) REVERT: L 76 ILE cc_start: 0.8548 (mt) cc_final: 0.7928 (mm) REVERT: L 79 TRP cc_start: 0.8724 (m100) cc_final: 0.7829 (m100) REVERT: L 82 MET cc_start: 0.8012 (tpt) cc_final: 0.7594 (tpt) REVERT: L 83 GLU cc_start: 0.8029 (mt-10) cc_final: 0.7511 (mt-10) REVERT: L 84 LYS cc_start: 0.8468 (ttmm) cc_final: 0.8076 (mtpp) REVERT: L 88 HIS cc_start: 0.8578 (t-90) cc_final: 0.8148 (t-90) REVERT: L 91 TYR cc_start: 0.7985 (m-80) cc_final: 0.7698 (m-80) REVERT: L 92 ASN cc_start: 0.7695 (m110) cc_final: 0.7175 (m110) REVERT: L 99 GLU cc_start: 0.7751 (pm20) cc_final: 0.7374 (pm20) REVERT: L 100 GLU cc_start: 0.7822 (mp0) cc_final: 0.7103 (mp0) REVERT: L 113 LYS cc_start: 0.8198 (mttm) cc_final: 0.7788 (mmmm) REVERT: L 119 MET cc_start: 0.7807 (ttm) cc_final: 0.7446 (ttp) REVERT: L 147 ARG cc_start: 0.7450 (OUTLIER) cc_final: 0.7211 (mtp180) REVERT: L 160 THR cc_start: 0.8325 (t) cc_final: 0.8118 (t) REVERT: L 162 ASN cc_start: 0.7630 (m-40) cc_final: 0.7176 (m-40) REVERT: L 176 MET cc_start: 0.6709 (mtp) cc_final: 0.6279 (mtp) REVERT: L 177 ARG cc_start: 0.8092 (OUTLIER) cc_final: 0.7631 (ptt180) REVERT: L 191 LYS cc_start: 0.8428 (mtpt) cc_final: 0.8172 (mtpp) REVERT: L 192 ILE cc_start: 0.8777 (pt) cc_final: 0.8392 (tp) REVERT: L 207 GLU cc_start: 0.7843 (tp30) cc_final: 0.7507 (tp30) REVERT: L 211 ASP cc_start: 0.7967 (m-30) cc_final: 0.7438 (m-30) REVERT: L 222 ASP cc_start: 0.7717 (t0) cc_final: 0.7398 (t0) REVERT: L 224 GLU cc_start: 0.8113 (mm-30) cc_final: 0.7795 (mm-30) REVERT: L 227 MET cc_start: 0.8100 (mmm) cc_final: 0.7732 (mmm) REVERT: L 236 LEU cc_start: 0.7282 (tp) cc_final: 0.6814 (tp) REVERT: L 238 LYS cc_start: 0.8477 (mttp) cc_final: 0.7989 (mtpp) REVERT: L 254 ARG cc_start: 0.7909 (ttp-110) cc_final: 0.7599 (ttp-110) REVERT: L 259 GLU cc_start: 0.7418 (mm-30) cc_final: 0.7089 (tp30) REVERT: L 263 GLN cc_start: 0.7985 (mp10) cc_final: 0.6890 (mp10) REVERT: L 276 GLU cc_start: 0.7540 (tt0) cc_final: 0.7031 (tt0) REVERT: L 279 TYR cc_start: 0.8178 (t80) cc_final: 0.7940 (t80) REVERT: L 280 ASN cc_start: 0.8256 (m-40) cc_final: 0.7486 (m110) REVERT: L 283 MET cc_start: 0.7546 (mmm) cc_final: 0.7161 (mmp) REVERT: L 289 ILE cc_start: 0.8585 (mp) cc_final: 0.8333 (pt) REVERT: L 291 LYS cc_start: 0.8724 (tttm) cc_final: 0.8302 (mtpp) REVERT: L 306 TYR cc_start: 0.7975 (m-10) cc_final: 0.7168 (m-80) REVERT: L 312 ARG cc_start: 0.8178 (tpt170) cc_final: 0.7858 (ttt-90) REVERT: L 314 GLN cc_start: 0.8300 (tt0) cc_final: 0.7915 (tt0) REVERT: L 315 LYS cc_start: 0.8520 (ttmm) cc_final: 0.8307 (ttmm) REVERT: L 316 GLU cc_start: 0.7813 (tp30) cc_final: 0.7402 (tp30) REVERT: L 328 LYS cc_start: 0.8011 (mmtt) cc_final: 0.7547 (mtpp) REVERT: L 337 TYR cc_start: 0.8054 (m-10) cc_final: 0.7684 (m-10) REVERT: L 340 TRP cc_start: 0.8042 (t60) cc_final: 0.7443 (t60) REVERT: L 373 LYS cc_start: 0.7724 (mmtm) cc_final: 0.7479 (mmtt) REVERT: M 18 LYS cc_start: 0.8375 (mtmm) cc_final: 0.8009 (mttp) REVERT: M 34 ILE cc_start: 0.8565 (mt) cc_final: 0.8355 (mp) REVERT: M 37 ARG cc_start: 0.8300 (mmt90) cc_final: 0.7566 (mpt180) REVERT: M 39 ARG cc_start: 0.7567 (ptm-80) cc_final: 0.7215 (ttp80) REVERT: M 44 MET cc_start: 0.7693 (mmm) cc_final: 0.7136 (mmm) REVERT: M 50 LYS cc_start: 0.8032 (tptt) cc_final: 0.7776 (tptt) REVERT: M 54 VAL cc_start: 0.8410 (m) cc_final: 0.8043 (p) REVERT: M 61 LYS cc_start: 0.8505 (mtpp) cc_final: 0.8172 (mtpp) REVERT: M 62 ARG cc_start: 0.8391 (ttp-110) cc_final: 0.8079 (ptp-170) REVERT: M 66 THR cc_start: 0.8207 (t) cc_final: 0.7959 (t) REVERT: M 67 LEU cc_start: 0.8225 (mt) cc_final: 0.7815 (mm) REVERT: M 68 LYS cc_start: 0.8113 (ptpp) cc_final: 0.7850 (ptpp) REVERT: M 76 ILE cc_start: 0.8317 (mt) cc_final: 0.7460 (tp) REVERT: M 79 TRP cc_start: 0.8224 (m100) cc_final: 0.7136 (m100) REVERT: M 82 MET cc_start: 0.7983 (tpt) cc_final: 0.7334 (tpp) REVERT: M 85 ILE cc_start: 0.8907 (tt) cc_final: 0.8520 (tp) REVERT: M 91 TYR cc_start: 0.7850 (m-80) cc_final: 0.7520 (m-80) REVERT: M 100 GLU cc_start: 0.6937 (tm-30) cc_final: 0.6120 (tm-30) REVERT: M 101 HIS cc_start: 0.8277 (m90) cc_final: 0.7790 (m90) REVERT: M 105 LEU cc_start: 0.8501 (mt) cc_final: 0.8127 (mm) REVERT: M 115 ASN cc_start: 0.7893 (t0) cc_final: 0.7619 (t0) REVERT: M 117 GLU cc_start: 0.7988 (mt-10) cc_final: 0.7666 (mt-10) REVERT: M 122 ILE cc_start: 0.8319 (tt) cc_final: 0.7872 (tp) REVERT: M 125 GLU cc_start: 0.6985 (mp0) cc_final: 0.6534 (mp0) REVERT: M 128 ASN cc_start: 0.7896 (m-40) cc_final: 0.6922 (p0) REVERT: M 134 VAL cc_start: 0.8218 (t) cc_final: 0.8010 (p) REVERT: M 157 ASP cc_start: 0.7407 (t70) cc_final: 0.6829 (t0) REVERT: M 165 ILE cc_start: 0.8147 (pt) cc_final: 0.7819 (pt) REVERT: M 187 ASP cc_start: 0.7857 (m-30) cc_final: 0.7616 (m-30) REVERT: M 198 TYR cc_start: 0.8136 (m-80) cc_final: 0.7854 (m-80) REVERT: M 199 SER cc_start: 0.8733 (t) cc_final: 0.8408 (p) REVERT: M 211 ASP cc_start: 0.7724 (m-30) cc_final: 0.7425 (m-30) REVERT: M 214 GLU cc_start: 0.7966 (pt0) cc_final: 0.7447 (pt0) REVERT: M 224 GLU cc_start: 0.7912 (mm-30) cc_final: 0.7593 (mm-30) REVERT: M 226 GLU cc_start: 0.7858 (tm-30) cc_final: 0.6997 (tm-30) REVERT: M 280 ASN cc_start: 0.7769 (m110) cc_final: 0.7504 (m110) REVERT: M 283 MET cc_start: 0.7800 (mmm) cc_final: 0.7335 (mmm) REVERT: M 284 LYS cc_start: 0.8395 (mttm) cc_final: 0.8022 (ttmt) REVERT: M 288 ASP cc_start: 0.7429 (t0) cc_final: 0.7003 (t0) REVERT: M 290 ARG cc_start: 0.8204 (mtt90) cc_final: 0.7745 (mtt90) REVERT: M 297 ASN cc_start: 0.8076 (m-40) cc_final: 0.7577 (m-40) REVERT: M 323 SER cc_start: 0.8477 (p) cc_final: 0.8276 (t) REVERT: M 328 LYS cc_start: 0.7821 (mmtt) cc_final: 0.7316 (mmtp) REVERT: M 346 LEU cc_start: 0.8474 (tp) cc_final: 0.8107 (tt) REVERT: M 352 PHE cc_start: 0.7408 (t80) cc_final: 0.7107 (t80) REVERT: M 363 ASP cc_start: 0.7615 (p0) cc_final: 0.6822 (p0) REVERT: M 364 GLU cc_start: 0.7980 (pm20) cc_final: 0.7462 (pm20) REVERT: N 18 LYS cc_start: 0.7789 (mtmm) cc_final: 0.7408 (mtmm) REVERT: N 34 ILE cc_start: 0.8459 (mt) cc_final: 0.8132 (tp) REVERT: N 57 GLU cc_start: 0.8025 (pt0) cc_final: 0.7739 (pt0) REVERT: N 61 LYS cc_start: 0.8710 (mtmt) cc_final: 0.8481 (mtmt) REVERT: N 66 THR cc_start: 0.7900 (OUTLIER) cc_final: 0.7699 (p) REVERT: N 69 TYR cc_start: 0.8749 (m-80) cc_final: 0.8052 (m-80) REVERT: N 78 ASN cc_start: 0.8195 (t0) cc_final: 0.7874 (t0) REVERT: N 79 TRP cc_start: 0.8265 (m100) cc_final: 0.7995 (m100) REVERT: N 95 ARG cc_start: 0.7785 (mtt90) cc_final: 0.7505 (ptp90) REVERT: N 100 GLU cc_start: 0.7443 (tm-30) cc_final: 0.6957 (tm-30) REVERT: N 105 LEU cc_start: 0.8608 (mt) cc_final: 0.8336 (mt) REVERT: N 107 GLU cc_start: 0.7112 (pt0) cc_final: 0.6745 (pt0) REVERT: N 111 ASN cc_start: 0.7938 (p0) cc_final: 0.7221 (p0) REVERT: N 116 ARG cc_start: 0.7985 (ttm170) cc_final: 0.7314 (mtm-85) REVERT: N 117 GLU cc_start: 0.8047 (mt-10) cc_final: 0.7627 (mt-10) REVERT: N 123 MET cc_start: 0.7873 (tpt) cc_final: 0.7313 (tpt) REVERT: N 143 TYR cc_start: 0.8353 (m-80) cc_final: 0.8076 (m-10) REVERT: N 147 ARG cc_start: 0.7880 (OUTLIER) cc_final: 0.7666 (ptp90) REVERT: N 155 SER cc_start: 0.7974 (t) cc_final: 0.7552 (t) REVERT: N 167 GLU cc_start: 0.7675 (pt0) cc_final: 0.7394 (pt0) REVERT: N 169 TYR cc_start: 0.7433 (m-80) cc_final: 0.7190 (m-80) REVERT: N 175 ILE cc_start: 0.8817 (mt) cc_final: 0.8500 (tt) REVERT: N 183 ARG cc_start: 0.7574 (mmm-85) cc_final: 0.7177 (mmm-85) REVERT: N 191 LYS cc_start: 0.8318 (mtpt) cc_final: 0.7441 (mtpt) REVERT: N 195 GLU cc_start: 0.7581 (mm-30) cc_final: 0.7172 (mm-30) REVERT: N 206 ARG cc_start: 0.7860 (ttm-80) cc_final: 0.7525 (ttp80) REVERT: N 207 GLU cc_start: 0.7348 (tp30) cc_final: 0.6879 (tp30) REVERT: N 210 ARG cc_start: 0.8251 (ttp80) cc_final: 0.7900 (ptm-80) REVERT: N 213 LYS cc_start: 0.8645 (ttpt) cc_final: 0.8346 (ttpt) REVERT: N 227 MET cc_start: 0.7734 (mmm) cc_final: 0.7460 (mmm) REVERT: N 253 GLU cc_start: 0.7770 (mp0) cc_final: 0.7492 (mp0) REVERT: N 263 GLN cc_start: 0.8009 (mp10) cc_final: 0.7059 (mt0) REVERT: N 266 PHE cc_start: 0.8267 (m-10) cc_final: 0.7820 (m-10) REVERT: N 275 HIS cc_start: 0.8399 (p90) cc_final: 0.8003 (p90) REVERT: N 276 GLU cc_start: 0.7819 (tt0) cc_final: 0.7391 (tt0) REVERT: N 286 ASP cc_start: 0.7581 (t0) cc_final: 0.7323 (t0) REVERT: N 292 ASP cc_start: 0.8226 (m-30) cc_final: 0.7600 (m-30) REVERT: N 296 ASN cc_start: 0.8375 (m-40) cc_final: 0.8012 (m110) REVERT: N 315 LYS cc_start: 0.8443 (tmmt) cc_final: 0.8117 (tmmt) REVERT: N 316 GLU cc_start: 0.8042 (tp30) cc_final: 0.6769 (tp30) REVERT: N 334 GLU cc_start: 0.8173 (mp0) cc_final: 0.7891 (mp0) REVERT: N 338 SER cc_start: 0.8383 (p) cc_final: 0.8115 (m) REVERT: N 345 ILE cc_start: 0.8861 (tt) cc_final: 0.8603 (tt) REVERT: N 349 LEU cc_start: 0.8505 (OUTLIER) cc_final: 0.8021 (mt) REVERT: N 358 THR cc_start: 0.7970 (p) cc_final: 0.7277 (t) REVERT: N 361 GLU cc_start: 0.7916 (pt0) cc_final: 0.7575 (pt0) REVERT: N 369 ILE cc_start: 0.8710 (OUTLIER) cc_final: 0.8108 (tp) REVERT: N 372 ARG cc_start: 0.8074 (mtm-85) cc_final: 0.7488 (mtm-85) REVERT: R 17 VAL cc_start: 0.8319 (t) cc_final: 0.8103 (m) REVERT: R 50 LYS cc_start: 0.8408 (tptt) cc_final: 0.7837 (tptp) REVERT: R 62 ARG cc_start: 0.8392 (ptt180) cc_final: 0.8151 (ptt-90) REVERT: R 69 TYR cc_start: 0.7823 (m-80) cc_final: 0.7540 (m-80) REVERT: R 105 LEU cc_start: 0.8321 (mt) cc_final: 0.7959 (mt) REVERT: R 111 ASN cc_start: 0.8103 (m110) cc_final: 0.7875 (m110) REVERT: R 115 ASN cc_start: 0.8110 (t0) cc_final: 0.7749 (t0) REVERT: R 117 GLU cc_start: 0.7896 (mt-10) cc_final: 0.7672 (mt-10) REVERT: R 118 LYS cc_start: 0.8196 (tptm) cc_final: 0.7923 (tptm) REVERT: R 121 GLN cc_start: 0.8183 (tm-30) cc_final: 0.7709 (tm-30) REVERT: R 123 MET cc_start: 0.7945 (tpt) cc_final: 0.7693 (tpt) REVERT: R 137 GLN cc_start: 0.7786 (mm110) cc_final: 0.7575 (mm110) REVERT: R 139 VAL cc_start: 0.8508 (m) cc_final: 0.8182 (p) REVERT: R 155 SER cc_start: 0.6365 (t) cc_final: 0.6116 (p) REVERT: R 157 ASP cc_start: 0.8072 (t70) cc_final: 0.7842 (t0) REVERT: R 159 VAL cc_start: 0.8514 (p) cc_final: 0.8109 (t) REVERT: R 189 LEU cc_start: 0.8646 (tt) cc_final: 0.8425 (tp) REVERT: R 191 LYS cc_start: 0.8570 (mtpt) cc_final: 0.8278 (mtpt) REVERT: R 192 ILE cc_start: 0.8652 (pt) cc_final: 0.8267 (mm) REVERT: R 198 TYR cc_start: 0.7842 (m-80) cc_final: 0.7517 (m-80) REVERT: R 205 GLU cc_start: 0.7515 (mp0) cc_final: 0.7178 (mp0) REVERT: R 206 ARG cc_start: 0.7930 (OUTLIER) cc_final: 0.7632 (ttm110) REVERT: R 210 ARG cc_start: 0.8488 (ttp-110) cc_final: 0.7959 (ttp-110) REVERT: R 223 PHE cc_start: 0.8189 (t80) cc_final: 0.7774 (t80) REVERT: R 224 GLU cc_start: 0.7885 (mm-30) cc_final: 0.7463 (mm-30) REVERT: R 225 ASN cc_start: 0.8742 (t0) cc_final: 0.8457 (t0) REVERT: R 226 GLU cc_start: 0.7560 (tm-30) cc_final: 0.7057 (tm-30) REVERT: R 238 LYS cc_start: 0.8077 (OUTLIER) cc_final: 0.7085 (mtmt) REVERT: R 240 TYR cc_start: 0.7815 (t80) cc_final: 0.7204 (t80) REVERT: R 241 GLU cc_start: 0.7752 (pm20) cc_final: 0.7331 (pm20) REVERT: R 248 ILE cc_start: 0.8530 (pt) cc_final: 0.8312 (pt) REVERT: R 254 ARG cc_start: 0.8264 (ttp80) cc_final: 0.7837 (ttm170) REVERT: R 255 PHE cc_start: 0.6813 (p90) cc_final: 0.6196 (p90) REVERT: R 259 GLU cc_start: 0.7986 (mm-30) cc_final: 0.7640 (mm-30) REVERT: R 265 SER cc_start: 0.8474 (p) cc_final: 0.8211 (p) REVERT: R 281 SER cc_start: 0.8711 (t) cc_final: 0.8474 (p) REVERT: R 283 MET cc_start: 0.7592 (mmm) cc_final: 0.7365 (mmm) REVERT: R 297 ASN cc_start: 0.7118 (m-40) cc_final: 0.6549 (m-40) REVERT: R 315 LYS cc_start: 0.8750 (tmmt) cc_final: 0.8461 (ptmm) REVERT: R 316 GLU cc_start: 0.8268 (tp30) cc_final: 0.7732 (tp30) REVERT: R 330 ILE cc_start: 0.8298 (mm) cc_final: 0.7956 (mt) REVERT: R 345 ILE cc_start: 0.8547 (mm) cc_final: 0.8132 (tp) REVERT: R 349 LEU cc_start: 0.8861 (OUTLIER) cc_final: 0.8408 (mp) REVERT: R 353 GLN cc_start: 0.7536 (mp10) cc_final: 0.7142 (mp10) REVERT: R 361 GLU cc_start: 0.8006 (pt0) cc_final: 0.7759 (pt0) REVERT: S 24 ASP cc_start: 0.7409 (t0) cc_final: 0.6927 (t0) REVERT: S 33 SER cc_start: 0.8610 (t) cc_final: 0.8073 (p) REVERT: S 44 MET cc_start: 0.7143 (mmt) cc_final: 0.6892 (mmt) REVERT: S 61 LYS cc_start: 0.8422 (mtpp) cc_final: 0.8078 (mtpp) REVERT: S 72 GLU cc_start: 0.7429 (pt0) cc_final: 0.7225 (pt0) REVERT: S 78 ASN cc_start: 0.7611 (t0) cc_final: 0.6791 (t0) REVERT: S 81 ASP cc_start: 0.7880 (m-30) cc_final: 0.7244 (m-30) REVERT: S 83 GLU cc_start: 0.8130 (mt-10) cc_final: 0.7650 (mt-10) REVERT: S 91 TYR cc_start: 0.8321 (m-80) cc_final: 0.7797 (m-80) REVERT: S 99 GLU cc_start: 0.7306 (mp0) cc_final: 0.7025 (mp0) REVERT: S 107 GLU cc_start: 0.7678 (pt0) cc_final: 0.6763 (pt0) REVERT: S 113 LYS cc_start: 0.8163 (mttm) cc_final: 0.7759 (mttm) REVERT: S 116 ARG cc_start: 0.7379 (OUTLIER) cc_final: 0.6701 (ttm110) REVERT: S 125 GLU cc_start: 0.6962 (mp0) cc_final: 0.5953 (mp0) REVERT: S 139 VAL cc_start: 0.8681 (m) cc_final: 0.8450 (p) REVERT: S 142 LEU cc_start: 0.8417 (OUTLIER) cc_final: 0.8180 (tp) REVERT: S 143 TYR cc_start: 0.8202 (m-80) cc_final: 0.7939 (m-80) REVERT: S 147 ARG cc_start: 0.6958 (ttp-170) cc_final: 0.6737 (ttm110) REVERT: S 151 ILE cc_start: 0.8521 (OUTLIER) cc_final: 0.8226 (tt) REVERT: S 169 TYR cc_start: 0.7943 (m-80) cc_final: 0.7473 (m-80) REVERT: S 177 ARG cc_start: 0.7950 (ttt180) cc_final: 0.7605 (ttt180) REVERT: S 184 ASP cc_start: 0.7631 (m-30) cc_final: 0.7305 (m-30) REVERT: S 191 LYS cc_start: 0.8447 (mtpt) cc_final: 0.8239 (mtpp) REVERT: S 210 ARG cc_start: 0.8137 (ttp80) cc_final: 0.7562 (ttp-110) REVERT: S 214 GLU cc_start: 0.7904 (pt0) cc_final: 0.7435 (pt0) REVERT: S 225 ASN cc_start: 0.8442 (t0) cc_final: 0.7955 (t0) REVERT: S 252 ASN cc_start: 0.8039 (p0) cc_final: 0.7064 (p0) REVERT: S 255 PHE cc_start: 0.8530 (p90) cc_final: 0.7978 (p90) REVERT: S 256 ARG cc_start: 0.7784 (ttp80) cc_final: 0.7169 (ttp-110) REVERT: S 259 GLU cc_start: 0.7620 (mm-30) cc_final: 0.7368 (mm-30) REVERT: S 262 PHE cc_start: 0.8633 (m-80) cc_final: 0.8243 (m-80) REVERT: S 263 GLN cc_start: 0.8244 (mm-40) cc_final: 0.7835 (mt0) REVERT: S 282 ILE cc_start: 0.8770 (mt) cc_final: 0.8536 (mt) REVERT: S 284 LYS cc_start: 0.8367 (ttmm) cc_final: 0.8109 (ttmm) REVERT: S 286 ASP cc_start: 0.7078 (m-30) cc_final: 0.6784 (m-30) REVERT: S 292 ASP cc_start: 0.7948 (m-30) cc_final: 0.7721 (m-30) REVERT: S 294 TYR cc_start: 0.8384 (m-10) cc_final: 0.8123 (m-80) REVERT: S 296 ASN cc_start: 0.8466 (m-40) cc_final: 0.8039 (m-40) REVERT: S 297 ASN cc_start: 0.7306 (m-40) cc_final: 0.6843 (m-40) REVERT: S 313 MET cc_start: 0.7977 (tpp) cc_final: 0.7524 (mpp) REVERT: S 316 GLU cc_start: 0.7650 (tp30) cc_final: 0.7393 (tp30) REVERT: S 317 ILE cc_start: 0.9003 (tp) cc_final: 0.8761 (tp) REVERT: S 337 TYR cc_start: 0.7394 (m-10) cc_final: 0.6993 (m-10) REVERT: S 346 LEU cc_start: 0.8494 (tp) cc_final: 0.7920 (tt) REVERT: S 349 LEU cc_start: 0.8595 (OUTLIER) cc_final: 0.8180 (mt) REVERT: S 360 GLN cc_start: 0.7348 (pp30) cc_final: 0.6934 (pp30) REVERT: S 362 TYR cc_start: 0.7942 (t80) cc_final: 0.7641 (t80) REVERT: S 372 ARG cc_start: 0.7795 (ptp90) cc_final: 0.7379 (mtm-85) REVERT: U 12 ASN cc_start: 0.8084 (m-40) cc_final: 0.7778 (m-40) REVERT: U 24 ASP cc_start: 0.7599 (m-30) cc_final: 0.7083 (m-30) REVERT: U 31 PHE cc_start: 0.8223 (p90) cc_final: 0.7797 (p90) REVERT: U 51 ASP cc_start: 0.8151 (p0) cc_final: 0.7850 (p0) REVERT: U 62 ARG cc_start: 0.8079 (ptt180) cc_final: 0.7710 (ptp90) REVERT: U 67 LEU cc_start: 0.8007 (mt) cc_final: 0.7676 (mt) REVERT: U 78 ASN cc_start: 0.6719 (t0) cc_final: 0.6432 (t0) REVERT: U 84 LYS cc_start: 0.8616 (OUTLIER) cc_final: 0.8331 (ttmm) REVERT: U 90 PHE cc_start: 0.8683 (m-80) cc_final: 0.8404 (m-80) REVERT: U 93 GLU cc_start: 0.7388 (pt0) cc_final: 0.6649 (pt0) REVERT: U 113 LYS cc_start: 0.8218 (mttm) cc_final: 0.8015 (mttm) REVERT: U 117 GLU cc_start: 0.7821 (mt-10) cc_final: 0.7395 (mt-10) REVERT: U 118 LYS cc_start: 0.8179 (tptm) cc_final: 0.7378 (tptm) REVERT: U 122 ILE cc_start: 0.8476 (tt) cc_final: 0.8233 (tt) REVERT: U 134 VAL cc_start: 0.8247 (t) cc_final: 0.7929 (m) REVERT: U 137 GLN cc_start: 0.8134 (mm110) cc_final: 0.7487 (mm-40) REVERT: U 143 TYR cc_start: 0.8273 (m-80) cc_final: 0.7390 (m-80) REVERT: U 154 ASP cc_start: 0.7582 (t0) cc_final: 0.7136 (t0) REVERT: U 167 GLU cc_start: 0.7566 (pt0) cc_final: 0.7157 (pt0) REVERT: U 171 LEU cc_start: 0.8464 (mm) cc_final: 0.8237 (mp) REVERT: U 178 LEU cc_start: 0.8090 (OUTLIER) cc_final: 0.7869 (mt) REVERT: U 184 ASP cc_start: 0.7995 (m-30) cc_final: 0.7623 (m-30) REVERT: U 191 LYS cc_start: 0.8560 (mtpt) cc_final: 0.8254 (tttp) REVERT: U 196 ARG cc_start: 0.7798 (ttm-80) cc_final: 0.7478 (ttm-80) REVERT: U 198 TYR cc_start: 0.7522 (m-80) cc_final: 0.7286 (m-80) REVERT: U 205 GLU cc_start: 0.7402 (mp0) cc_final: 0.6951 (mp0) REVERT: U 222 ASP cc_start: 0.7680 (t0) cc_final: 0.7408 (t0) REVERT: U 224 GLU cc_start: 0.8550 (tp30) cc_final: 0.8043 (tp30) REVERT: U 226 GLU cc_start: 0.7325 (tm-30) cc_final: 0.6720 (tm-30) REVERT: U 227 MET cc_start: 0.7724 (tmm) cc_final: 0.6984 (tmm) REVERT: U 236 LEU cc_start: 0.8643 (tp) cc_final: 0.8406 (tp) REVERT: U 240 TYR cc_start: 0.8303 (t80) cc_final: 0.7857 (t80) REVERT: U 259 GLU cc_start: 0.8142 (mm-30) cc_final: 0.7604 (tp30) REVERT: U 265 SER cc_start: 0.8556 (p) cc_final: 0.8292 (p) REVERT: U 277 THR cc_start: 0.7822 (p) cc_final: 0.7606 (m) REVERT: U 284 LYS cc_start: 0.8109 (mttm) cc_final: 0.7802 (mttm) REVERT: U 294 TYR cc_start: 0.8200 (m-10) cc_final: 0.7747 (m-80) REVERT: U 309 ILE cc_start: 0.8622 (tp) cc_final: 0.8191 (tt) REVERT: U 315 LYS cc_start: 0.8236 (tmmt) cc_final: 0.7834 (tmmt) REVERT: U 320 LEU cc_start: 0.8703 (mt) cc_final: 0.8397 (pp) REVERT: U 326 LYS cc_start: 0.8249 (ptpp) cc_final: 0.7994 (ptpp) REVERT: U 352 PHE cc_start: 0.8076 (t80) cc_final: 0.7756 (t80) REVERT: U 359 LYS cc_start: 0.8303 (ttmm) cc_final: 0.7931 (ttmm) REVERT: U 367 PRO cc_start: 0.8748 (Cg_exo) cc_final: 0.8505 (Cg_endo) REVERT: W 28 ARG cc_start: 0.8089 (tpp-160) cc_final: 0.7765 (mmm-85) REVERT: W 30 VAL cc_start: 0.8651 (p) cc_final: 0.8354 (m) REVERT: W 47 MET cc_start: 0.6215 (mmm) cc_final: 0.5944 (mmm) REVERT: W 68 LYS cc_start: 0.8539 (mtmm) cc_final: 0.8084 (mtpp) REVERT: W 79 TRP cc_start: 0.8275 (m100) cc_final: 0.7958 (m100) REVERT: W 82 MET cc_start: 0.7987 (tpt) cc_final: 0.7725 (mmm) REVERT: W 83 GLU cc_start: 0.7869 (mt-10) cc_final: 0.7566 (mt-10) REVERT: W 96 VAL cc_start: 0.8460 (m) cc_final: 0.8245 (p) REVERT: W 110 LEU cc_start: 0.8283 (mp) cc_final: 0.8018 (tp) REVERT: W 118 LYS cc_start: 0.8503 (tptm) cc_final: 0.7646 (tptm) REVERT: W 147 ARG cc_start: 0.7500 (ptm160) cc_final: 0.7265 (ptm160) REVERT: W 163 VAL cc_start: 0.8589 (t) cc_final: 0.8326 (m) REVERT: W 191 LYS cc_start: 0.8622 (mtpt) cc_final: 0.7904 (mtpt) REVERT: W 195 GLU cc_start: 0.7674 (mm-30) cc_final: 0.7306 (mm-30) REVERT: W 214 GLU cc_start: 0.7665 (pt0) cc_final: 0.7372 (pp20) REVERT: W 223 PHE cc_start: 0.8564 (t80) cc_final: 0.8039 (t80) REVERT: W 224 GLU cc_start: 0.7706 (mm-30) cc_final: 0.7441 (tp30) REVERT: W 226 GLU cc_start: 0.7544 (tm-30) cc_final: 0.7136 (tm-30) REVERT: W 252 ASN cc_start: 0.8869 (p0) cc_final: 0.8496 (p0) REVERT: W 253 GLU cc_start: 0.8036 (mp0) cc_final: 0.7232 (mp0) REVERT: W 261 LEU cc_start: 0.8804 (OUTLIER) cc_final: 0.8390 (mp) REVERT: W 275 HIS cc_start: 0.8488 (p90) cc_final: 0.8160 (p90) REVERT: W 276 GLU cc_start: 0.8223 (tt0) cc_final: 0.7962 (tt0) REVERT: W 280 ASN cc_start: 0.8437 (m-40) cc_final: 0.8041 (m110) REVERT: W 281 SER cc_start: 0.8254 (t) cc_final: 0.7537 (p) REVERT: W 287 ILE cc_start: 0.7838 (tt) cc_final: 0.7552 (tp) REVERT: W 291 LYS cc_start: 0.8954 (tttm) cc_final: 0.8675 (mmtt) REVERT: W 293 LEU cc_start: 0.8066 (mt) cc_final: 0.7749 (mt) REVERT: W 312 ARG cc_start: 0.8031 (tpt170) cc_final: 0.7666 (tpt170) REVERT: W 316 GLU cc_start: 0.7943 (tp30) cc_final: 0.7430 (mt-10) REVERT: W 335 ARG cc_start: 0.7095 (mtm-85) cc_final: 0.6567 (mtm-85) REVERT: W 336 LYS cc_start: 0.8171 (tttp) cc_final: 0.7731 (tttp) REVERT: W 345 ILE cc_start: 0.8758 (mt) cc_final: 0.8532 (mp) REVERT: W 372 ARG cc_start: 0.8173 (mtt90) cc_final: 0.7938 (mtt180) outliers start: 151 outliers final: 85 residues processed: 1527 average time/residue: 0.4379 time to fit residues: 1011.2208 Evaluate side-chains 1552 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 105 poor density : 1447 time to evaluate : 2.893 ------------------------------------------------------------------------------- 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 72 GLU Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 141 SER 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 317 ILE Chi-restraints excluded: chain J residue 324 THR 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 147 ARG Chi-restraints excluded: chain L residue 149 THR Chi-restraints excluded: chain L residue 177 ARG Chi-restraints excluded: chain L residue 269 MET Chi-restraints excluded: chain L residue 368 SER Chi-restraints excluded: chain M residue 9 VAL Chi-restraints excluded: chain M residue 10 CYS Chi-restraints excluded: chain M residue 59 GLN Chi-restraints excluded: chain M residue 94 LEU Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain M residue 162 ASN Chi-restraints excluded: chain M residue 176 MET 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 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 140 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 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 193 LEU Chi-restraints excluded: chain R residue 206 ARG Chi-restraints excluded: chain R residue 238 LYS 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 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 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 17 VAL 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 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: 0.9980 chunk 268 optimal weight: 4.9990 chunk 284 optimal weight: 0.8980 chunk 207 optimal weight: 0.7980 chunk 303 optimal weight: 3.9990 chunk 348 optimal weight: 3.9990 chunk 46 optimal weight: 5.9990 chunk 283 optimal weight: 0.5980 chunk 8 optimal weight: 0.0270 chunk 19 optimal weight: 0.8980 chunk 218 optimal weight: 0.5980 overall best weight: 0.5838 ------------------------------------------------------------------------------- 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 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 173 HIS ** N 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 12 ASN R 173 HIS S 59 GLN ** S 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 92 ASN S 280 ASN U 41 GLN U 115 ASN ** U 275 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 360 GLN W 12 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3675 r_free = 0.3675 target = 0.120339 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3429 r_free = 0.3429 target = 0.103402 restraints weight = 56111.954| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3479 r_free = 0.3479 target = 0.106738 restraints weight = 26144.765| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 48)----------------| | r_work = 0.3509 r_free = 0.3509 target = 0.108780 restraints weight = 14906.114| |-----------------------------------------------------------------------------| r_work (final): 0.3498 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7337 moved from start: 0.4549 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 28924 Z= 0.127 Angle : 0.697 12.894 39240 Z= 0.332 Chirality : 0.046 0.250 4380 Planarity : 0.004 0.049 5032 Dihedral : 6.663 101.433 4016 Min Nonbonded Distance : 1.865 Molprobity Statistics. All-atom Clashscore : 12.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.04 % Favored : 95.96 % Rotamer: Outliers : 4.31 % Allowed : 22.31 % Favored : 73.38 % 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: -0.78 (0.14), residues: 3568 helix: -0.38 (0.13), residues: 1492 sheet: -0.94 (0.24), residues: 456 loop : -0.31 (0.17), residues: 1620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.068 0.002 TRP R 340 HIS 0.008 0.001 HIS R 101 PHE 0.020 0.001 PHE L 255 TYR 0.042 0.002 TYR W 166 ARG 0.013 0.001 ARG B 628 Details of bonding type rmsd hydrogen bonds : bond 0.03137 ( 1120) hydrogen bonds : angle 5.18044 ( 2940) covalent geometry : bond 0.00288 (28924) covalent geometry : angle 0.69692 (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 1563 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 130 poor density : 1433 time to evaluate : 3.208 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: B 535 MET cc_start: 0.7781 (ptp) cc_final: 0.7385 (ptp) REVERT: B 606 LEU cc_start: 0.8178 (tp) cc_final: 0.7925 (tp) REVERT: B 612 HIS cc_start: 0.8372 (m-70) cc_final: 0.7946 (m90) REVERT: B 615 GLN cc_start: 0.7289 (mp10) cc_final: 0.6283 (mp10) REVERT: B 619 LEU cc_start: 0.8141 (mt) cc_final: 0.7814 (mt) REVERT: A 566 ARG cc_start: 0.7255 (OUTLIER) cc_final: 0.7024 (pmt-80) REVERT: A 607 LYS cc_start: 0.8335 (ttpp) cc_final: 0.7929 (ttpp) REVERT: A 612 HIS cc_start: 0.8304 (m-70) cc_final: 0.8017 (m90) REVERT: C 526 LEU cc_start: 0.8328 (mt) cc_final: 0.8069 (mt) REVERT: C 615 GLN cc_start: 0.7093 (mp10) cc_final: 0.6484 (mp10) REVERT: C 643 LEU cc_start: 0.7462 (mt) cc_final: 0.7155 (mt) REVERT: C 647 LEU cc_start: 0.8217 (mm) cc_final: 0.7853 (mm) REVERT: I 539 HIS cc_start: 0.6034 (OUTLIER) cc_final: 0.5557 (m90) REVERT: I 566 ARG cc_start: 0.7313 (OUTLIER) cc_final: 0.7111 (pmt-80) REVERT: I 615 GLN cc_start: 0.7543 (mp10) cc_final: 0.7222 (mp10) REVERT: I 646 VAL cc_start: 0.8491 (t) cc_final: 0.8279 (p) REVERT: I 647 LEU cc_start: 0.8368 (mm) cc_final: 0.8048 (mm) REVERT: I 657 ARG cc_start: 0.7587 (mmm-85) cc_final: 0.7216 (mmm-85) REVERT: J 31 PHE cc_start: 0.7917 (p90) cc_final: 0.7697 (p90) REVERT: J 61 LYS cc_start: 0.8630 (mtpp) cc_final: 0.8384 (mtpp) REVERT: J 78 ASN cc_start: 0.7407 (t0) cc_final: 0.6885 (t0) REVERT: J 92 ASN cc_start: 0.8155 (m110) cc_final: 0.7728 (t0) REVERT: J 116 ARG cc_start: 0.8182 (mtp180) cc_final: 0.7146 (mmm-85) REVERT: J 117 GLU cc_start: 0.7547 (mt-10) cc_final: 0.7201 (mm-30) REVERT: J 120 THR cc_start: 0.8655 (t) cc_final: 0.8382 (p) REVERT: J 121 GLN cc_start: 0.8210 (tm-30) cc_final: 0.7876 (tm-30) REVERT: J 122 ILE cc_start: 0.8634 (OUTLIER) cc_final: 0.8193 (tp) REVERT: J 136 ILE cc_start: 0.8794 (mp) cc_final: 0.8446 (tp) REVERT: J 143 TYR cc_start: 0.7599 (m-80) cc_final: 0.7161 (m-80) REVERT: J 165 ILE cc_start: 0.8470 (tt) cc_final: 0.7993 (pt) REVERT: J 166 TYR cc_start: 0.7834 (t80) cc_final: 0.7286 (t80) REVERT: J 183 ARG cc_start: 0.7582 (ttm110) cc_final: 0.6906 (tpp80) REVERT: J 187 ASP cc_start: 0.7063 (m-30) cc_final: 0.6612 (m-30) REVERT: J 191 LYS cc_start: 0.8267 (OUTLIER) cc_final: 0.8025 (ttpt) REVERT: J 199 SER cc_start: 0.8384 (t) cc_final: 0.8046 (p) REVERT: J 207 GLU cc_start: 0.6962 (tp30) cc_final: 0.6657 (tp30) REVERT: J 213 LYS cc_start: 0.8351 (ttpt) cc_final: 0.8048 (ttpt) REVERT: J 221 LEU cc_start: 0.8671 (tp) cc_final: 0.8347 (tt) REVERT: J 222 ASP cc_start: 0.8027 (t0) cc_final: 0.7282 (t0) REVERT: J 225 ASN cc_start: 0.7627 (m-40) cc_final: 0.7081 (m-40) REVERT: J 226 GLU cc_start: 0.6992 (OUTLIER) cc_final: 0.6071 (tm-30) REVERT: J 238 LYS cc_start: 0.8379 (mmmm) cc_final: 0.7960 (mtmm) REVERT: J 253 GLU cc_start: 0.7539 (mp0) cc_final: 0.7124 (mp0) REVERT: J 254 ARG cc_start: 0.8033 (ttp-170) cc_final: 0.7527 (ptm160) REVERT: J 259 GLU cc_start: 0.7599 (mm-30) cc_final: 0.6434 (mm-30) REVERT: J 263 GLN cc_start: 0.8313 (mp10) cc_final: 0.6985 (mp10) REVERT: J 279 TYR cc_start: 0.8135 (t80) cc_final: 0.7235 (t80) REVERT: J 283 MET cc_start: 0.7275 (mmp) cc_final: 0.6916 (mmm) REVERT: J 284 LYS cc_start: 0.8519 (mttm) cc_final: 0.8017 (mmtt) REVERT: J 290 ARG cc_start: 0.7751 (mtt90) cc_final: 0.7291 (mtt-85) REVERT: J 291 LYS cc_start: 0.8380 (tttm) cc_final: 0.7906 (mptt) REVERT: J 292 ASP cc_start: 0.7900 (m-30) cc_final: 0.7572 (m-30) REVERT: J 294 TYR cc_start: 0.8042 (m-10) cc_final: 0.7719 (m-80) REVERT: J 313 MET cc_start: 0.7932 (mmm) cc_final: 0.7555 (mmm) REVERT: J 315 LYS cc_start: 0.8841 (tttp) cc_final: 0.8620 (ptmm) REVERT: J 316 GLU cc_start: 0.7978 (tp30) cc_final: 0.7506 (tp30) REVERT: J 323 SER cc_start: 0.7859 (p) cc_final: 0.7582 (m) REVERT: J 326 LYS cc_start: 0.8369 (mmtm) cc_final: 0.8169 (mmtm) REVERT: J 328 LYS cc_start: 0.7606 (mmtt) cc_final: 0.7179 (mmtt) REVERT: J 337 TYR cc_start: 0.7259 (m-10) cc_final: 0.6999 (m-10) REVERT: J 339 VAL cc_start: 0.8733 (t) cc_final: 0.8391 (m) REVERT: J 346 LEU cc_start: 0.8771 (tp) cc_final: 0.8507 (tp) REVERT: J 353 GLN cc_start: 0.7771 (pp30) cc_final: 0.7539 (pp30) REVERT: L 34 ILE cc_start: 0.8564 (mt) cc_final: 0.7980 (tp) REVERT: L 39 ARG cc_start: 0.7384 (OUTLIER) cc_final: 0.6857 (ptp90) REVERT: L 57 GLU cc_start: 0.7721 (OUTLIER) cc_final: 0.7220 (pm20) REVERT: L 61 LYS cc_start: 0.8111 (mtpp) cc_final: 0.7746 (mtpp) REVERT: L 76 ILE cc_start: 0.8597 (mt) cc_final: 0.8101 (mm) REVERT: L 79 TRP cc_start: 0.8662 (m100) cc_final: 0.8272 (m100) REVERT: L 82 MET cc_start: 0.7826 (tpt) cc_final: 0.7363 (tpt) REVERT: L 83 GLU cc_start: 0.7928 (mt-10) cc_final: 0.7523 (mt-10) REVERT: L 84 LYS cc_start: 0.8400 (ttmm) cc_final: 0.8013 (mtpp) REVERT: L 87 HIS cc_start: 0.8333 (OUTLIER) cc_final: 0.8085 (t-90) REVERT: L 88 HIS cc_start: 0.8540 (t-90) cc_final: 0.7946 (t-90) REVERT: L 91 TYR cc_start: 0.7942 (m-80) cc_final: 0.7645 (m-80) REVERT: L 92 ASN cc_start: 0.7680 (m110) cc_final: 0.7111 (m110) REVERT: L 94 LEU cc_start: 0.8702 (OUTLIER) cc_final: 0.8403 (mt) REVERT: L 99 GLU cc_start: 0.7796 (pm20) cc_final: 0.7463 (pm20) REVERT: L 100 GLU cc_start: 0.7807 (mp0) cc_final: 0.6857 (mp0) REVERT: L 113 LYS cc_start: 0.8196 (mttm) cc_final: 0.7902 (mtpp) REVERT: L 115 ASN cc_start: 0.8255 (t0) cc_final: 0.7396 (t0) REVERT: L 119 MET cc_start: 0.7638 (ttm) cc_final: 0.7253 (ttm) REVERT: L 162 ASN cc_start: 0.7491 (m-40) cc_final: 0.7099 (m-40) REVERT: L 167 GLU cc_start: 0.6924 (mp0) cc_final: 0.6713 (mp0) REVERT: L 176 MET cc_start: 0.6625 (mtp) cc_final: 0.6219 (mtp) REVERT: L 191 LYS cc_start: 0.8445 (mtpt) cc_final: 0.8149 (mtpp) REVERT: L 192 ILE cc_start: 0.8673 (pt) cc_final: 0.8310 (tp) REVERT: L 207 GLU cc_start: 0.7669 (tp30) cc_final: 0.7260 (tp30) REVERT: L 209 VAL cc_start: 0.8168 (t) cc_final: 0.7945 (p) REVERT: L 211 ASP cc_start: 0.7855 (m-30) cc_final: 0.7377 (m-30) REVERT: L 222 ASP cc_start: 0.7664 (t0) cc_final: 0.7447 (t0) REVERT: L 223 PHE cc_start: 0.8312 (t80) cc_final: 0.8016 (t80) REVERT: L 227 MET cc_start: 0.8123 (mmm) cc_final: 0.7765 (mmm) REVERT: L 236 LEU cc_start: 0.7376 (tp) cc_final: 0.6897 (tp) REVERT: L 238 LYS cc_start: 0.8372 (mttp) cc_final: 0.8105 (mttm) REVERT: L 254 ARG cc_start: 0.7872 (ttp-110) cc_final: 0.7600 (ttp-110) REVERT: L 263 GLN cc_start: 0.8056 (mp10) cc_final: 0.7776 (mp10) REVERT: L 276 GLU cc_start: 0.7450 (tt0) cc_final: 0.6920 (tt0) REVERT: L 280 ASN cc_start: 0.8240 (m-40) cc_final: 0.7680 (m-40) REVERT: L 289 ILE cc_start: 0.8490 (mt) cc_final: 0.8248 (pt) REVERT: L 291 LYS cc_start: 0.8702 (tttm) cc_final: 0.8369 (tttp) REVERT: L 314 GLN cc_start: 0.8212 (tt0) cc_final: 0.7845 (tt0) REVERT: L 315 LYS cc_start: 0.8430 (ttmm) cc_final: 0.8209 (ttmm) REVERT: L 316 GLU cc_start: 0.7673 (tp30) cc_final: 0.7312 (tp30) REVERT: L 328 LYS cc_start: 0.7987 (mmtt) cc_final: 0.7544 (mtpp) REVERT: L 337 TYR cc_start: 0.7926 (m-10) cc_final: 0.7528 (m-10) REVERT: L 368 SER cc_start: 0.8700 (OUTLIER) cc_final: 0.8013 (t) REVERT: L 373 LYS cc_start: 0.7728 (mmtm) cc_final: 0.7492 (mmtt) REVERT: M 17 VAL cc_start: 0.8874 (m) cc_final: 0.8517 (p) REVERT: M 18 LYS cc_start: 0.8273 (mtmm) cc_final: 0.7723 (mttp) REVERT: M 37 ARG cc_start: 0.8351 (mmt90) cc_final: 0.7755 (mpt180) REVERT: M 39 ARG cc_start: 0.7434 (ptm-80) cc_final: 0.6938 (ttp80) REVERT: M 44 MET cc_start: 0.7553 (mmm) cc_final: 0.7327 (mmm) REVERT: M 50 LYS cc_start: 0.8106 (tptt) cc_final: 0.7785 (tptt) REVERT: M 54 VAL cc_start: 0.8440 (m) cc_final: 0.8097 (p) REVERT: M 61 LYS cc_start: 0.8420 (mtpp) cc_final: 0.7966 (ptpp) REVERT: M 62 ARG cc_start: 0.8326 (ttp-110) cc_final: 0.7961 (ptp-170) REVERT: M 66 THR cc_start: 0.8229 (OUTLIER) cc_final: 0.7986 (t) REVERT: M 67 LEU cc_start: 0.8103 (mt) cc_final: 0.7727 (mm) REVERT: M 68 LYS cc_start: 0.8110 (ptpp) cc_final: 0.7835 (ptpp) REVERT: M 78 ASN cc_start: 0.8122 (p0) cc_final: 0.7837 (p0) REVERT: M 79 TRP cc_start: 0.7955 (m100) cc_final: 0.7147 (m100) REVERT: M 82 MET cc_start: 0.7706 (tpt) cc_final: 0.7297 (tpp) REVERT: M 85 ILE cc_start: 0.8807 (tt) cc_final: 0.8516 (tp) REVERT: M 91 TYR cc_start: 0.7662 (m-80) cc_final: 0.7449 (m-80) REVERT: M 100 GLU cc_start: 0.6836 (tm-30) cc_final: 0.5995 (tm-30) REVERT: M 101 HIS cc_start: 0.8178 (m90) cc_final: 0.7713 (m90) REVERT: M 105 LEU cc_start: 0.8418 (mt) cc_final: 0.8092 (mm) REVERT: M 115 ASN cc_start: 0.7798 (t0) cc_final: 0.7574 (t0) REVERT: M 125 GLU cc_start: 0.6883 (mp0) cc_final: 0.6534 (mp0) REVERT: M 128 ASN cc_start: 0.7582 (m-40) cc_final: 0.6592 (p0) REVERT: M 153 LEU cc_start: 0.8503 (tp) cc_final: 0.8295 (tp) REVERT: M 187 ASP cc_start: 0.7676 (m-30) cc_final: 0.7461 (m-30) REVERT: M 196 ARG cc_start: 0.7929 (mtt180) cc_final: 0.7705 (mtt180) REVERT: M 198 TYR cc_start: 0.8031 (m-80) cc_final: 0.7788 (m-80) REVERT: M 199 SER cc_start: 0.8692 (t) cc_final: 0.8372 (p) REVERT: M 211 ASP cc_start: 0.7584 (m-30) cc_final: 0.7277 (m-30) REVERT: M 214 GLU cc_start: 0.7706 (pt0) cc_final: 0.7336 (pt0) REVERT: M 224 GLU cc_start: 0.7754 (mm-30) cc_final: 0.7436 (mm-30) REVERT: M 226 GLU cc_start: 0.7638 (tm-30) cc_final: 0.6811 (tm-30) REVERT: M 252 ASN cc_start: 0.8260 (p0) cc_final: 0.7895 (p0) REVERT: M 280 ASN cc_start: 0.7597 (m110) cc_final: 0.7340 (m110) REVERT: M 283 MET cc_start: 0.7726 (mmm) cc_final: 0.7038 (mmm) REVERT: M 284 LYS cc_start: 0.8242 (mttm) cc_final: 0.7922 (ttmt) REVERT: M 288 ASP cc_start: 0.7369 (t0) cc_final: 0.6961 (t0) REVERT: M 290 ARG cc_start: 0.8116 (mtt90) cc_final: 0.7774 (mtt90) REVERT: M 294 TYR cc_start: 0.7843 (m-80) cc_final: 0.7626 (m-80) REVERT: M 297 ASN cc_start: 0.7794 (m-40) cc_final: 0.7424 (m-40) REVERT: M 328 LYS cc_start: 0.7753 (mmtt) cc_final: 0.7330 (mmtp) REVERT: M 341 ILE cc_start: 0.8655 (mt) cc_final: 0.8450 (mm) REVERT: M 346 LEU cc_start: 0.8453 (tp) cc_final: 0.8094 (tt) REVERT: M 352 PHE cc_start: 0.7117 (t80) cc_final: 0.6833 (t80) REVERT: M 363 ASP cc_start: 0.7555 (p0) cc_final: 0.6795 (p0) REVERT: M 364 GLU cc_start: 0.7957 (pm20) cc_final: 0.7489 (pm20) REVERT: N 9 VAL cc_start: 0.7928 (m) cc_final: 0.7685 (p) REVERT: N 17 VAL cc_start: 0.8512 (t) cc_final: 0.8259 (p) REVERT: N 18 LYS cc_start: 0.7633 (mtmm) cc_final: 0.7372 (mtmm) REVERT: N 31 PHE cc_start: 0.7598 (p90) cc_final: 0.6858 (p90) REVERT: N 34 ILE cc_start: 0.8441 (mt) cc_final: 0.8141 (tp) REVERT: N 53 TYR cc_start: 0.7673 (m-80) cc_final: 0.7195 (m-80) REVERT: N 57 GLU cc_start: 0.7745 (pt0) cc_final: 0.7239 (pt0) REVERT: N 61 LYS cc_start: 0.8716 (mtmt) cc_final: 0.8455 (mtmt) REVERT: N 66 THR cc_start: 0.7953 (OUTLIER) cc_final: 0.7707 (p) REVERT: N 69 TYR cc_start: 0.8713 (m-80) cc_final: 0.8195 (m-80) REVERT: N 88 HIS cc_start: 0.8384 (t70) cc_final: 0.8084 (t70) REVERT: N 92 ASN cc_start: 0.6889 (m110) cc_final: 0.6680 (m110) REVERT: N 93 GLU cc_start: 0.7146 (pt0) cc_final: 0.6428 (pt0) REVERT: N 95 ARG cc_start: 0.7628 (mtt90) cc_final: 0.7325 (ptp90) REVERT: N 100 GLU cc_start: 0.7331 (tm-30) cc_final: 0.6795 (tm-30) REVERT: N 105 LEU cc_start: 0.8584 (mt) cc_final: 0.8336 (mt) REVERT: N 107 GLU cc_start: 0.7060 (pt0) cc_final: 0.6745 (pt0) REVERT: N 111 ASN cc_start: 0.7882 (p0) cc_final: 0.7318 (p0) REVERT: N 116 ARG cc_start: 0.7881 (ttm110) cc_final: 0.7215 (mtm-85) REVERT: N 117 GLU cc_start: 0.8018 (mt-10) cc_final: 0.7526 (mt-10) REVERT: N 123 MET cc_start: 0.7734 (tpt) cc_final: 0.7296 (tpt) REVERT: N 154 ASP cc_start: 0.8241 (t0) cc_final: 0.8036 (t0) REVERT: N 167 GLU cc_start: 0.7456 (pt0) cc_final: 0.7119 (pt0) REVERT: N 169 TYR cc_start: 0.7295 (m-80) cc_final: 0.6993 (m-80) REVERT: N 175 ILE cc_start: 0.8884 (mt) cc_final: 0.8384 (tt) REVERT: N 183 ARG cc_start: 0.7489 (mmm-85) cc_final: 0.7191 (mmm-85) REVERT: N 191 LYS cc_start: 0.8295 (mtpt) cc_final: 0.7494 (mtpt) REVERT: N 195 GLU cc_start: 0.7368 (mm-30) cc_final: 0.7086 (mm-30) REVERT: N 206 ARG cc_start: 0.7776 (ttm-80) cc_final: 0.7515 (ttp80) REVERT: N 207 GLU cc_start: 0.7235 (tp30) cc_final: 0.6942 (tp30) REVERT: N 213 LYS cc_start: 0.8561 (ttpt) cc_final: 0.8221 (ttpt) REVERT: N 225 ASN cc_start: 0.8510 (t0) cc_final: 0.8299 (t0) REVERT: N 253 GLU cc_start: 0.7697 (mp0) cc_final: 0.7469 (mp0) REVERT: N 263 GLN cc_start: 0.8050 (mp10) cc_final: 0.6963 (mt0) REVERT: N 266 PHE cc_start: 0.8171 (m-10) cc_final: 0.7754 (m-10) REVERT: N 275 HIS cc_start: 0.8268 (p90) cc_final: 0.7957 (p90) REVERT: N 276 GLU cc_start: 0.7739 (tt0) cc_final: 0.7264 (tt0) REVERT: N 286 ASP cc_start: 0.7619 (t0) cc_final: 0.7349 (t0) REVERT: N 292 ASP cc_start: 0.8151 (m-30) cc_final: 0.7463 (m-30) REVERT: N 296 ASN cc_start: 0.8327 (m-40) cc_final: 0.7962 (m110) REVERT: N 315 LYS cc_start: 0.8372 (tmmt) cc_final: 0.8075 (tmmt) REVERT: N 316 GLU cc_start: 0.7812 (tp30) cc_final: 0.6676 (tp30) REVERT: N 334 GLU cc_start: 0.8104 (mp0) cc_final: 0.7552 (mp0) REVERT: N 338 SER cc_start: 0.8232 (p) cc_final: 0.7878 (m) REVERT: N 345 ILE cc_start: 0.8869 (tt) cc_final: 0.8623 (tt) REVERT: N 349 LEU cc_start: 0.8443 (OUTLIER) cc_final: 0.8033 (mt) REVERT: N 361 GLU cc_start: 0.7843 (pt0) cc_final: 0.7481 (pt0) REVERT: R 50 LYS cc_start: 0.8395 (tptt) cc_final: 0.7858 (tptt) REVERT: R 62 ARG cc_start: 0.8203 (ptt180) cc_final: 0.7960 (ptt-90) REVERT: R 69 TYR cc_start: 0.7659 (m-80) cc_final: 0.7352 (m-80) REVERT: R 93 GLU cc_start: 0.6960 (mp0) cc_final: 0.6631 (mp0) REVERT: R 105 LEU cc_start: 0.8242 (mt) cc_final: 0.7991 (mt) REVERT: R 115 ASN cc_start: 0.7958 (t0) cc_final: 0.7574 (t0) REVERT: R 118 LYS cc_start: 0.8174 (tptm) cc_final: 0.7859 (tptm) REVERT: R 121 GLN cc_start: 0.8085 (tm-30) cc_final: 0.7617 (tm-30) REVERT: R 136 ILE cc_start: 0.8613 (mp) cc_final: 0.8212 (mt) REVERT: R 139 VAL cc_start: 0.8337 (m) cc_final: 0.7958 (p) REVERT: R 157 ASP cc_start: 0.7854 (t70) cc_final: 0.7652 (t0) REVERT: R 189 LEU cc_start: 0.8516 (tt) cc_final: 0.8288 (tp) REVERT: R 191 LYS cc_start: 0.8495 (mtpt) cc_final: 0.8237 (mtpt) REVERT: R 192 ILE cc_start: 0.8644 (pt) cc_final: 0.8224 (mm) REVERT: R 198 TYR cc_start: 0.7738 (m-80) cc_final: 0.7368 (m-80) REVERT: R 205 GLU cc_start: 0.7248 (mp0) cc_final: 0.7019 (mp0) REVERT: R 210 ARG cc_start: 0.8477 (ttp-110) cc_final: 0.7814 (ttp-110) REVERT: R 223 PHE cc_start: 0.8143 (t80) cc_final: 0.7764 (t80) REVERT: R 224 GLU cc_start: 0.7816 (mm-30) cc_final: 0.7385 (mm-30) REVERT: R 225 ASN cc_start: 0.8654 (t0) cc_final: 0.8358 (t0) REVERT: R 226 GLU cc_start: 0.7484 (tm-30) cc_final: 0.7014 (tm-30) REVERT: R 238 LYS cc_start: 0.7997 (OUTLIER) cc_final: 0.7567 (mtmm) REVERT: R 240 TYR cc_start: 0.7547 (t80) cc_final: 0.7268 (t80) REVERT: R 241 GLU cc_start: 0.7617 (pm20) cc_final: 0.7232 (pm20) REVERT: R 254 ARG cc_start: 0.8180 (ttp80) cc_final: 0.7929 (mtp180) REVERT: R 255 PHE cc_start: 0.6654 (p90) cc_final: 0.6066 (p90) REVERT: R 265 SER cc_start: 0.8432 (p) cc_final: 0.8166 (p) REVERT: R 297 ASN cc_start: 0.6941 (m-40) cc_final: 0.6473 (m-40) REVERT: R 305 MET cc_start: 0.7960 (mmt) cc_final: 0.7624 (mmm) REVERT: R 315 LYS cc_start: 0.8632 (tmmt) cc_final: 0.8407 (ptmm) REVERT: R 316 GLU cc_start: 0.8102 (tp30) cc_final: 0.7717 (tp30) REVERT: R 330 ILE cc_start: 0.8260 (mm) cc_final: 0.7834 (tt) REVERT: R 349 LEU cc_start: 0.8930 (OUTLIER) cc_final: 0.8469 (mp) REVERT: R 353 GLN cc_start: 0.7490 (mp10) cc_final: 0.7140 (mp10) REVERT: R 361 GLU cc_start: 0.7917 (pt0) cc_final: 0.7678 (pt0) REVERT: S 18 LYS cc_start: 0.7858 (mtmm) cc_final: 0.7370 (mtmm) REVERT: S 24 ASP cc_start: 0.7271 (t0) cc_final: 0.6773 (t0) REVERT: S 30 VAL cc_start: 0.8349 (OUTLIER) cc_final: 0.8098 (p) REVERT: S 33 SER cc_start: 0.8573 (t) cc_final: 0.8080 (p) REVERT: S 61 LYS cc_start: 0.8317 (mtpp) cc_final: 0.8017 (mtpp) REVERT: S 78 ASN cc_start: 0.7714 (t0) cc_final: 0.6910 (t0) REVERT: S 81 ASP cc_start: 0.7629 (m-30) cc_final: 0.7063 (m-30) REVERT: S 83 GLU cc_start: 0.7899 (mt-10) cc_final: 0.7367 (mt-10) REVERT: S 85 ILE cc_start: 0.8774 (tt) cc_final: 0.8209 (pt) REVERT: S 91 TYR cc_start: 0.8245 (m-80) cc_final: 0.7763 (m-80) REVERT: S 113 LYS cc_start: 0.8138 (mttm) cc_final: 0.7728 (mttm) REVERT: S 125 GLU cc_start: 0.6861 (mp0) cc_final: 0.5925 (mp0) REVERT: S 143 TYR cc_start: 0.8092 (m-80) cc_final: 0.7636 (m-80) REVERT: S 169 TYR cc_start: 0.7840 (m-80) cc_final: 0.7393 (m-80) REVERT: S 177 ARG cc_start: 0.7827 (ttt180) cc_final: 0.7318 (ttt180) REVERT: S 184 ASP cc_start: 0.7478 (m-30) cc_final: 0.7211 (m-30) REVERT: S 195 GLU cc_start: 0.7219 (mm-30) cc_final: 0.6698 (mm-30) REVERT: S 196 ARG cc_start: 0.7795 (mtt180) cc_final: 0.7551 (mtt180) REVERT: S 207 GLU cc_start: 0.6964 (tp30) cc_final: 0.6102 (tp30) REVERT: S 210 ARG cc_start: 0.7971 (ttp80) cc_final: 0.7608 (ttp80) REVERT: S 214 GLU cc_start: 0.7733 (pt0) cc_final: 0.7308 (pt0) REVERT: S 225 ASN cc_start: 0.8346 (t0) cc_final: 0.7898 (t0) REVERT: S 226 GLU cc_start: 0.7440 (tm-30) cc_final: 0.7166 (tm-30) REVERT: S 255 PHE cc_start: 0.8162 (p90) cc_final: 0.7378 (p90) REVERT: S 263 GLN cc_start: 0.8198 (mm-40) cc_final: 0.7788 (mt0) REVERT: S 282 ILE cc_start: 0.8800 (mt) cc_final: 0.8502 (mt) REVERT: S 284 LYS cc_start: 0.8335 (ttmm) cc_final: 0.7997 (ttmm) REVERT: S 286 ASP cc_start: 0.6986 (m-30) cc_final: 0.6603 (m-30) REVERT: S 288 ASP cc_start: 0.7204 (t0) cc_final: 0.6813 (t0) REVERT: S 290 ARG cc_start: 0.8476 (mtt-85) cc_final: 0.8122 (mmt90) REVERT: S 297 ASN cc_start: 0.7336 (m-40) cc_final: 0.6956 (m-40) REVERT: S 313 MET cc_start: 0.7854 (tpp) cc_final: 0.7520 (tpp) REVERT: S 337 TYR cc_start: 0.7191 (m-10) cc_final: 0.6720 (m-80) REVERT: S 346 LEU cc_start: 0.8518 (tp) cc_final: 0.8032 (tt) REVERT: S 349 LEU cc_start: 0.8594 (OUTLIER) cc_final: 0.8246 (mt) REVERT: S 360 GLN cc_start: 0.7221 (pp30) cc_final: 0.6958 (pp30) REVERT: S 362 TYR cc_start: 0.7703 (t80) cc_final: 0.7405 (t80) REVERT: U 12 ASN cc_start: 0.7986 (m-40) cc_final: 0.7665 (m-40) REVERT: U 51 ASP cc_start: 0.8051 (p0) cc_final: 0.7748 (p0) REVERT: U 62 ARG cc_start: 0.8020 (ptt180) cc_final: 0.7613 (ptp90) REVERT: U 65 LEU cc_start: 0.8433 (mp) cc_final: 0.8224 (mp) REVERT: U 72 GLU cc_start: 0.7298 (pt0) cc_final: 0.6985 (pt0) REVERT: U 78 ASN cc_start: 0.6301 (t0) cc_final: 0.5816 (t0) REVERT: U 81 ASP cc_start: 0.7312 (m-30) cc_final: 0.7068 (m-30) REVERT: U 84 LYS cc_start: 0.8515 (OUTLIER) cc_final: 0.8197 (ttmm) REVERT: U 90 PHE cc_start: 0.8423 (m-80) cc_final: 0.8111 (m-80) REVERT: U 113 LYS cc_start: 0.8224 (mttm) cc_final: 0.7897 (mttt) REVERT: U 117 GLU cc_start: 0.7720 (mt-10) cc_final: 0.7260 (mt-10) REVERT: U 118 LYS cc_start: 0.8077 (tptm) cc_final: 0.7263 (tptm) REVERT: U 122 ILE cc_start: 0.8425 (tt) cc_final: 0.8112 (tt) REVERT: U 134 VAL cc_start: 0.8121 (t) cc_final: 0.7829 (m) REVERT: U 143 TYR cc_start: 0.8172 (m-80) cc_final: 0.7166 (m-80) REVERT: U 154 ASP cc_start: 0.7656 (t0) cc_final: 0.7268 (t0) REVERT: U 171 LEU cc_start: 0.8321 (mm) cc_final: 0.8041 (mp) REVERT: U 184 ASP cc_start: 0.7785 (m-30) cc_final: 0.7498 (m-30) REVERT: U 191 LYS cc_start: 0.8557 (mtpt) cc_final: 0.8254 (tttp) REVERT: U 205 GLU cc_start: 0.7178 (mp0) cc_final: 0.6822 (mp0) REVERT: U 222 ASP cc_start: 0.7665 (t0) cc_final: 0.7228 (t0) REVERT: U 224 GLU cc_start: 0.8455 (tp30) cc_final: 0.7965 (tp30) REVERT: U 227 MET cc_start: 0.7244 (tmm) cc_final: 0.6841 (tmm) REVERT: U 240 TYR cc_start: 0.8245 (t80) cc_final: 0.7876 (t80) REVERT: U 259 GLU cc_start: 0.7983 (mm-30) cc_final: 0.7254 (tp30) REVERT: U 277 THR cc_start: 0.7936 (p) cc_final: 0.7677 (m) REVERT: U 284 LYS cc_start: 0.7985 (mttm) cc_final: 0.7693 (mttm) REVERT: U 309 ILE cc_start: 0.8415 (tp) cc_final: 0.8041 (tt) REVERT: U 315 LYS cc_start: 0.8100 (tmmt) cc_final: 0.7679 (tmmt) REVERT: U 326 LYS cc_start: 0.7928 (ptpp) cc_final: 0.7706 (ptpp) REVERT: U 340 TRP cc_start: 0.7985 (t60) cc_final: 0.7329 (t60) REVERT: U 349 LEU cc_start: 0.8426 (OUTLIER) cc_final: 0.8138 (mp) REVERT: U 352 PHE cc_start: 0.7852 (t80) cc_final: 0.7545 (t80) REVERT: U 359 LYS cc_start: 0.8216 (ttmm) cc_final: 0.7733 (ttmm) REVERT: U 360 GLN cc_start: 0.8024 (tp40) cc_final: 0.7716 (tp-100) REVERT: U 367 PRO cc_start: 0.8754 (Cg_exo) cc_final: 0.8524 (Cg_endo) REVERT: W 28 ARG cc_start: 0.7894 (tpp-160) cc_final: 0.7693 (mmm-85) REVERT: W 30 VAL cc_start: 0.8650 (p) cc_final: 0.8307 (m) REVERT: W 68 LYS cc_start: 0.8452 (mtmm) cc_final: 0.8098 (mtpp) REVERT: W 69 TYR cc_start: 0.8348 (m-80) cc_final: 0.7865 (m-80) REVERT: W 79 TRP cc_start: 0.8168 (m100) cc_final: 0.7866 (m100) REVERT: W 83 GLU cc_start: 0.7573 (mt-10) cc_final: 0.7298 (mt-10) REVERT: W 96 VAL cc_start: 0.8391 (m) cc_final: 0.8178 (p) REVERT: W 118 LYS cc_start: 0.8460 (tptm) cc_final: 0.7576 (tptm) REVERT: W 163 VAL cc_start: 0.8618 (t) cc_final: 0.8330 (m) REVERT: W 176 MET cc_start: 0.6842 (mtt) cc_final: 0.6185 (mtt) REVERT: W 183 ARG cc_start: 0.7650 (tpp80) cc_final: 0.6938 (tpp-160) REVERT: W 191 LYS cc_start: 0.8538 (mtpt) cc_final: 0.7811 (mtpt) REVERT: W 193 LEU cc_start: 0.8707 (mt) cc_final: 0.8482 (mt) REVERT: W 195 GLU cc_start: 0.7511 (mm-30) cc_final: 0.7263 (mm-30) REVERT: W 208 ILE cc_start: 0.8731 (pt) cc_final: 0.8223 (mt) REVERT: W 223 PHE cc_start: 0.8512 (t80) cc_final: 0.7894 (t80) REVERT: W 224 GLU cc_start: 0.7637 (mm-30) cc_final: 0.7382 (tp30) REVERT: W 226 GLU cc_start: 0.7523 (tm-30) cc_final: 0.7210 (tm-30) REVERT: W 252 ASN cc_start: 0.8878 (p0) cc_final: 0.8323 (p0) REVERT: W 253 GLU cc_start: 0.7923 (mp0) cc_final: 0.7214 (mp0) REVERT: W 255 PHE cc_start: 0.8162 (p90) cc_final: 0.7359 (p90) REVERT: W 260 THR cc_start: 0.8639 (m) cc_final: 0.8259 (t) REVERT: W 261 LEU cc_start: 0.8832 (OUTLIER) cc_final: 0.8533 (mm) REVERT: W 276 GLU cc_start: 0.7972 (tt0) cc_final: 0.7717 (tt0) REVERT: W 280 ASN cc_start: 0.8381 (m-40) cc_final: 0.8167 (m110) REVERT: W 281 SER cc_start: 0.8262 (t) cc_final: 0.7306 (m) REVERT: W 283 MET cc_start: 0.7764 (mmm) cc_final: 0.7427 (mmm) REVERT: W 284 LYS cc_start: 0.8151 (mttm) cc_final: 0.7851 (mttm) REVERT: W 290 ARG cc_start: 0.8255 (mtt90) cc_final: 0.7795 (mmt90) REVERT: W 293 LEU cc_start: 0.7872 (mt) cc_final: 0.7538 (mt) REVERT: W 305 MET cc_start: 0.7882 (mmm) cc_final: 0.7650 (mmm) REVERT: W 314 GLN cc_start: 0.7860 (tm-30) cc_final: 0.7482 (tm-30) REVERT: W 315 LYS cc_start: 0.8377 (tmmt) cc_final: 0.8075 (tmmt) REVERT: W 316 GLU cc_start: 0.7736 (tp30) cc_final: 0.7210 (mt-10) REVERT: W 335 ARG cc_start: 0.6886 (mtm-85) cc_final: 0.6445 (mtm-85) REVERT: W 372 ARG cc_start: 0.7972 (mtt90) cc_final: 0.7678 (mtt180) outliers start: 130 outliers final: 68 residues processed: 1473 average time/residue: 0.4496 time to fit residues: 998.4372 Evaluate side-chains 1484 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 89 poor density : 1395 time to evaluate : 2.852 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 529 VAL Chi-restraints excluded: chain B residue 536 HIS Chi-restraints excluded: chain B residue 538 MET Chi-restraints excluded: chain B residue 539 HIS Chi-restraints excluded: chain 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 I residue 566 ARG Chi-restraints excluded: chain J residue 9 VAL Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 125 GLU Chi-restraints excluded: chain J residue 191 LYS Chi-restraints excluded: chain J residue 226 GLU Chi-restraints excluded: chain J residue 324 THR Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 57 GLU Chi-restraints excluded: chain L residue 72 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 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 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 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 162 ASN Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 185 LEU Chi-restraints excluded: chain N residue 202 THR 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 66 THR 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 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 334 GLU Chi-restraints excluded: chain R residue 349 LEU Chi-restraints excluded: chain R residue 370 VAL Chi-restraints excluded: chain S residue 30 VAL Chi-restraints excluded: chain S residue 124 PHE 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 84 LYS 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 12 ASN 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 151 ILE Chi-restraints excluded: chain W residue 165 ILE Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain W residue 261 LEU Chi-restraints excluded: chain W residue 269 MET Chi-restraints excluded: chain W residue 318 THR Chi-restraints excluded: chain W residue 368 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 234 optimal weight: 0.5980 chunk 208 optimal weight: 4.9990 chunk 21 optimal weight: 7.9990 chunk 102 optimal weight: 8.9990 chunk 98 optimal weight: 4.9990 chunk 101 optimal weight: 1.9990 chunk 204 optimal weight: 4.9990 chunk 248 optimal weight: 0.9980 chunk 257 optimal weight: 0.5980 chunk 70 optimal weight: 3.9990 chunk 335 optimal weight: 2.9990 overall best weight: 1.4384 ------------------------------------------------------------------------------- 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 88 HIS ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 296 ASN M 173 HIS ** N 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 173 HIS ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 280 ASN ** U 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 128 ASN W 12 ASN ** W 115 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 = 0.3646 r_free = 0.3646 target = 0.118513 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3400 r_free = 0.3400 target = 0.101644 restraints weight = 56654.318| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3451 r_free = 0.3451 target = 0.105018 restraints weight = 26406.946| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3480 r_free = 0.3480 target = 0.107057 restraints weight = 14989.812| |-----------------------------------------------------------------------------| r_work (final): 0.3472 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7370 moved from start: 0.4917 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.116 28924 Z= 0.197 Angle : 0.744 12.874 39240 Z= 0.360 Chirality : 0.049 0.265 4380 Planarity : 0.004 0.052 5032 Dihedral : 6.811 110.730 4016 Min Nonbonded Distance : 1.816 Molprobity Statistics. All-atom Clashscore : 13.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.71 % Favored : 95.29 % Rotamer: Outliers : 4.41 % Allowed : 23.47 % Favored : 72.12 % 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: -0.26 (0.13), residues: 1492 sheet: -0.95 (0.24), residues: 456 loop : -0.34 (0.17), residues: 1620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.088 0.002 TRP R 340 HIS 0.011 0.001 HIS R 101 PHE 0.019 0.002 PHE L 255 TYR 0.041 0.002 TYR W 166 ARG 0.010 0.001 ARG J 95 Details of bonding type rmsd hydrogen bonds : bond 0.03390 ( 1120) hydrogen bonds : angle 5.30899 ( 2940) covalent geometry : bond 0.00419 (28924) covalent geometry : angle 0.74433 (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 1583 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 133 poor density : 1450 time to evaluate : 2.874 Fit side-chains TARDY: cannot create tardy model for: "LYS B 582 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LYS A 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash 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: 0.7854 (ptp) cc_final: 0.7203 (ptp) REVERT: B 606 LEU cc_start: 0.8270 (tp) cc_final: 0.8010 (tp) REVERT: B 607 LYS cc_start: 0.8159 (ttpp) cc_final: 0.7835 (ttpp) REVERT: B 612 HIS cc_start: 0.8391 (m-70) cc_final: 0.7952 (m90) REVERT: B 615 GLN cc_start: 0.7465 (mp10) cc_final: 0.6447 (mp10) REVERT: B 619 LEU cc_start: 0.8309 (mt) cc_final: 0.8002 (mt) REVERT: B 625 GLN cc_start: 0.7688 (tm-30) cc_final: 0.6894 (tm-30) REVERT: B 628 ARG cc_start: 0.6946 (ttp80) cc_final: 0.6638 (ttp80) REVERT: A 543 ARG cc_start: 0.7813 (ttt-90) cc_final: 0.7429 (ttt90) REVERT: A 547 LEU cc_start: 0.7879 (OUTLIER) cc_final: 0.7598 (mp) REVERT: A 566 ARG cc_start: 0.7282 (OUTLIER) cc_final: 0.7031 (pmt-80) REVERT: A 612 HIS cc_start: 0.8402 (m-70) cc_final: 0.8100 (m90) REVERT: A 621 GLU cc_start: 0.7969 (tt0) cc_final: 0.7727 (tt0) REVERT: C 526 LEU cc_start: 0.8363 (mt) cc_final: 0.8129 (mt) REVERT: C 538 MET cc_start: 0.5167 (ppp) cc_final: 0.4703 (ppp) REVERT: C 615 GLN cc_start: 0.7065 (mp10) cc_final: 0.6480 (mp10) REVERT: C 643 LEU cc_start: 0.7559 (mt) cc_final: 0.7264 (mt) REVERT: C 647 LEU cc_start: 0.8197 (mm) cc_final: 0.7844 (mm) REVERT: I 539 HIS cc_start: 0.6028 (OUTLIER) cc_final: 0.5566 (m90) REVERT: I 566 ARG cc_start: 0.7309 (OUTLIER) cc_final: 0.7098 (pmt-80) REVERT: I 615 GLN cc_start: 0.7541 (mp10) cc_final: 0.7271 (mp10) REVERT: I 646 VAL cc_start: 0.8522 (t) cc_final: 0.8320 (p) REVERT: I 647 LEU cc_start: 0.8437 (mm) cc_final: 0.8126 (mm) REVERT: J 31 PHE cc_start: 0.8094 (p90) cc_final: 0.7828 (p90) REVERT: J 44 MET cc_start: 0.7399 (mmp) cc_final: 0.7056 (mmm) REVERT: J 61 LYS cc_start: 0.8665 (mtpp) cc_final: 0.8450 (mtpp) REVERT: J 78 ASN cc_start: 0.7333 (t0) cc_final: 0.6764 (t0) REVERT: J 79 TRP cc_start: 0.7694 (m100) cc_final: 0.7315 (m100) REVERT: J 92 ASN cc_start: 0.8252 (m110) cc_final: 0.7843 (t0) REVERT: J 116 ARG cc_start: 0.8026 (mtp180) cc_final: 0.7286 (mmm-85) REVERT: J 117 GLU cc_start: 0.7566 (mt-10) cc_final: 0.7019 (mm-30) REVERT: J 118 LYS cc_start: 0.7862 (tptm) cc_final: 0.7506 (tptm) REVERT: J 122 ILE cc_start: 0.8750 (OUTLIER) cc_final: 0.8304 (tp) REVERT: J 136 ILE cc_start: 0.8824 (mp) cc_final: 0.8489 (tp) REVERT: J 165 ILE cc_start: 0.8490 (OUTLIER) cc_final: 0.8192 (mt) REVERT: J 166 TYR cc_start: 0.8005 (t80) cc_final: 0.7235 (t80) REVERT: J 183 ARG cc_start: 0.7562 (ttm110) cc_final: 0.6955 (tpp80) REVERT: J 187 ASP cc_start: 0.7216 (m-30) cc_final: 0.6755 (m-30) REVERT: J 191 LYS cc_start: 0.8299 (OUTLIER) cc_final: 0.8004 (ttpt) REVERT: J 199 SER cc_start: 0.8350 (t) cc_final: 0.8029 (p) REVERT: J 213 LYS cc_start: 0.8345 (ttpt) cc_final: 0.8067 (ttpt) REVERT: J 221 LEU cc_start: 0.8628 (tp) cc_final: 0.8320 (tt) REVERT: J 222 ASP cc_start: 0.7912 (t0) cc_final: 0.7195 (t0) REVERT: J 225 ASN cc_start: 0.7637 (m-40) cc_final: 0.6991 (m-40) REVERT: J 226 GLU cc_start: 0.7062 (OUTLIER) cc_final: 0.6177 (tm-30) REVERT: J 238 LYS cc_start: 0.8455 (mmmm) cc_final: 0.8002 (mtmm) REVERT: J 253 GLU cc_start: 0.7637 (mp0) cc_final: 0.7309 (mp0) REVERT: J 254 ARG cc_start: 0.8133 (ttp-170) cc_final: 0.7566 (ptm160) REVERT: J 259 GLU cc_start: 0.7601 (mm-30) cc_final: 0.7179 (mm-30) REVERT: J 263 GLN cc_start: 0.8264 (mp10) cc_final: 0.7584 (mp10) REVERT: J 279 TYR cc_start: 0.8083 (t80) cc_final: 0.7260 (t80) REVERT: J 283 MET cc_start: 0.7277 (mmp) cc_final: 0.6912 (mmm) REVERT: J 284 LYS cc_start: 0.8561 (mttm) cc_final: 0.8069 (mmtt) REVERT: J 286 ASP cc_start: 0.7060 (t0) cc_final: 0.6830 (t0) REVERT: J 289 ILE cc_start: 0.8072 (mp) cc_final: 0.7583 (mp) REVERT: J 290 ARG cc_start: 0.7747 (mtt90) cc_final: 0.7445 (mtt-85) REVERT: J 291 LYS cc_start: 0.8353 (tttm) cc_final: 0.7866 (mmtt) REVERT: J 292 ASP cc_start: 0.7623 (m-30) cc_final: 0.7332 (m-30) REVERT: J 294 TYR cc_start: 0.8055 (m-10) cc_final: 0.7778 (m-80) REVERT: J 313 MET cc_start: 0.7945 (mmm) cc_final: 0.7514 (mmm) REVERT: J 316 GLU cc_start: 0.8049 (tp30) cc_final: 0.7779 (tp30) REVERT: J 323 SER cc_start: 0.7873 (p) cc_final: 0.7643 (m) REVERT: J 328 LYS cc_start: 0.7557 (mmtt) cc_final: 0.7215 (mmtt) REVERT: J 339 VAL cc_start: 0.8655 (t) cc_final: 0.8201 (m) REVERT: J 346 LEU cc_start: 0.8793 (tp) cc_final: 0.8563 (tp) REVERT: J 353 GLN cc_start: 0.7898 (pp30) cc_final: 0.7611 (pp30) REVERT: L 34 ILE cc_start: 0.8601 (mt) cc_final: 0.7750 (tp) REVERT: L 39 ARG cc_start: 0.7393 (OUTLIER) cc_final: 0.6872 (ptp90) REVERT: L 61 LYS cc_start: 0.8229 (mtpp) cc_final: 0.7861 (mtpp) REVERT: L 76 ILE cc_start: 0.8566 (mt) cc_final: 0.7942 (mm) REVERT: L 79 TRP cc_start: 0.8740 (m100) cc_final: 0.8149 (m100) REVERT: L 82 MET cc_start: 0.7787 (tpt) cc_final: 0.7316 (tpt) REVERT: L 83 GLU cc_start: 0.7937 (mt-10) cc_final: 0.7505 (mt-10) REVERT: L 88 HIS cc_start: 0.8544 (t70) cc_final: 0.8168 (t-90) REVERT: L 91 TYR cc_start: 0.7918 (m-80) cc_final: 0.7065 (m-80) REVERT: L 92 ASN cc_start: 0.7705 (m110) cc_final: 0.7337 (m110) REVERT: L 95 ARG cc_start: 0.7980 (tpp80) cc_final: 0.7731 (mmm160) REVERT: L 100 GLU cc_start: 0.7845 (mp0) cc_final: 0.7433 (mp0) REVERT: L 113 LYS cc_start: 0.8288 (mttm) cc_final: 0.8080 (mmmm) REVERT: L 119 MET cc_start: 0.7698 (ttm) cc_final: 0.7350 (ttp) REVERT: L 162 ASN cc_start: 0.7495 (m-40) cc_final: 0.7081 (m-40) REVERT: L 166 TYR cc_start: 0.7482 (t80) cc_final: 0.7060 (t80) REVERT: L 176 MET cc_start: 0.6700 (mtp) cc_final: 0.6329 (mtp) REVERT: L 191 LYS cc_start: 0.8510 (mtpt) cc_final: 0.8162 (ttpp) REVERT: L 192 ILE cc_start: 0.8686 (pt) cc_final: 0.8309 (tp) REVERT: L 196 ARG cc_start: 0.7848 (mtp85) cc_final: 0.7530 (ttm110) REVERT: L 207 GLU cc_start: 0.7741 (tp30) cc_final: 0.7535 (tp30) REVERT: L 211 ASP cc_start: 0.7890 (m-30) cc_final: 0.7566 (m-30) REVERT: L 222 ASP cc_start: 0.7699 (t0) cc_final: 0.7473 (t0) REVERT: L 227 MET cc_start: 0.8158 (mmm) cc_final: 0.7801 (mmm) REVERT: L 236 LEU cc_start: 0.7280 (tp) cc_final: 0.6841 (tp) REVERT: L 259 GLU cc_start: 0.7394 (mm-30) cc_final: 0.7178 (mm-30) REVERT: L 263 GLN cc_start: 0.8063 (mp10) cc_final: 0.7262 (mp10) REVERT: L 266 PHE cc_start: 0.8729 (m-80) cc_final: 0.8476 (m-80) REVERT: L 276 GLU cc_start: 0.7475 (tt0) cc_final: 0.6954 (tt0) REVERT: L 280 ASN cc_start: 0.8333 (m-40) cc_final: 0.7789 (m-40) REVERT: L 283 MET cc_start: 0.7414 (mmm) cc_final: 0.6915 (mmm) REVERT: L 289 ILE cc_start: 0.8527 (mt) cc_final: 0.8011 (tp) REVERT: L 291 LYS cc_start: 0.8705 (tttm) cc_final: 0.8345 (tttm) REVERT: L 314 GLN cc_start: 0.8221 (tt0) cc_final: 0.7917 (tt0) REVERT: L 328 LYS cc_start: 0.8082 (mmtt) cc_final: 0.7456 (mmtt) REVERT: L 337 TYR cc_start: 0.7970 (m-10) cc_final: 0.7620 (m-10) REVERT: L 340 TRP cc_start: 0.8099 (t60) cc_final: 0.7608 (t60) REVERT: L 359 LYS cc_start: 0.8128 (ttmm) cc_final: 0.7683 (ttmm) REVERT: L 368 SER cc_start: 0.8712 (p) cc_final: 0.8134 (t) REVERT: M 17 VAL cc_start: 0.8810 (OUTLIER) cc_final: 0.8475 (p) REVERT: M 18 LYS cc_start: 0.8345 (mtmm) cc_final: 0.8143 (mttp) REVERT: M 34 ILE cc_start: 0.8525 (mt) cc_final: 0.8307 (mp) REVERT: M 37 ARG cc_start: 0.8325 (mmt90) cc_final: 0.7860 (mpt180) REVERT: M 39 ARG cc_start: 0.7595 (ptm-80) cc_final: 0.7163 (ttp80) REVERT: M 44 MET cc_start: 0.7548 (mmm) cc_final: 0.7306 (mmm) REVERT: M 50 LYS cc_start: 0.8132 (tptt) cc_final: 0.7825 (tptt) REVERT: M 54 VAL cc_start: 0.8438 (m) cc_final: 0.8046 (p) REVERT: M 61 LYS cc_start: 0.8620 (mtpp) cc_final: 0.8170 (mtmm) REVERT: M 62 ARG cc_start: 0.8196 (ttp-110) cc_final: 0.7919 (ptp-170) REVERT: M 66 THR cc_start: 0.8265 (OUTLIER) cc_final: 0.8030 (t) REVERT: M 67 LEU cc_start: 0.8190 (mt) cc_final: 0.7786 (mm) REVERT: M 68 LYS cc_start: 0.8082 (ptpp) cc_final: 0.7814 (ptpp) REVERT: M 76 ILE cc_start: 0.8314 (mt) cc_final: 0.7503 (tp) REVERT: M 78 ASN cc_start: 0.8267 (p0) cc_final: 0.7737 (p0) REVERT: M 79 TRP cc_start: 0.8058 (m100) cc_final: 0.7064 (m100) REVERT: M 81 ASP cc_start: 0.7474 (m-30) cc_final: 0.7073 (m-30) REVERT: M 82 MET cc_start: 0.7800 (tpt) cc_final: 0.7271 (tpp) REVERT: M 85 ILE cc_start: 0.8806 (tt) cc_final: 0.8533 (tp) REVERT: M 100 GLU cc_start: 0.6894 (tm-30) cc_final: 0.6102 (tm-30) REVERT: M 101 HIS cc_start: 0.8270 (m90) cc_final: 0.7926 (m90) REVERT: M 105 LEU cc_start: 0.8393 (mt) cc_final: 0.8029 (mm) REVERT: M 117 GLU cc_start: 0.7900 (mt-10) cc_final: 0.7593 (mt-10) REVERT: M 122 ILE cc_start: 0.8272 (tt) cc_final: 0.7858 (tp) REVERT: M 125 GLU cc_start: 0.6949 (mp0) cc_final: 0.6629 (mp0) REVERT: M 128 ASN cc_start: 0.7649 (m-40) cc_final: 0.6665 (p0) REVERT: M 134 VAL cc_start: 0.8240 (t) cc_final: 0.8007 (p) REVERT: M 148 THR cc_start: 0.7795 (m) cc_final: 0.7460 (t) REVERT: M 165 ILE cc_start: 0.8056 (pt) cc_final: 0.7788 (pt) REVERT: M 187 ASP cc_start: 0.7736 (m-30) cc_final: 0.7533 (m-30) REVERT: M 196 ARG cc_start: 0.7993 (mtt180) cc_final: 0.7622 (mtt180) REVERT: M 199 SER cc_start: 0.8760 (t) cc_final: 0.8440 (p) REVERT: M 211 ASP cc_start: 0.7631 (m-30) cc_final: 0.7332 (m-30) REVERT: M 214 GLU cc_start: 0.7794 (pt0) cc_final: 0.7398 (pt0) REVERT: M 224 GLU cc_start: 0.7748 (mm-30) cc_final: 0.7428 (mm-30) REVERT: M 226 GLU cc_start: 0.7610 (tm-30) cc_final: 0.6850 (tm-30) REVERT: M 280 ASN cc_start: 0.7672 (m110) cc_final: 0.7403 (m110) REVERT: M 283 MET cc_start: 0.7670 (mmm) cc_final: 0.7313 (mmm) REVERT: M 284 LYS cc_start: 0.8319 (mttm) cc_final: 0.7949 (ttmt) REVERT: M 288 ASP cc_start: 0.7395 (t0) cc_final: 0.6993 (t0) REVERT: M 290 ARG cc_start: 0.8141 (mtt180) cc_final: 0.7593 (mtt90) REVERT: M 293 LEU cc_start: 0.8677 (mt) cc_final: 0.8331 (mt) REVERT: M 297 ASN cc_start: 0.7981 (m-40) cc_final: 0.7577 (m-40) REVERT: M 328 LYS cc_start: 0.7752 (mmtt) cc_final: 0.7337 (mmtp) REVERT: M 346 LEU cc_start: 0.8446 (tp) cc_final: 0.8113 (tt) REVERT: M 352 PHE cc_start: 0.7182 (t80) cc_final: 0.6904 (t80) REVERT: M 356 TRP cc_start: 0.7427 (m100) cc_final: 0.7072 (m100) REVERT: M 363 ASP cc_start: 0.7595 (p0) cc_final: 0.6790 (p0) REVERT: M 364 GLU cc_start: 0.8021 (pm20) cc_final: 0.7506 (pm20) REVERT: N 9 VAL cc_start: 0.7944 (m) cc_final: 0.7687 (p) REVERT: N 18 LYS cc_start: 0.7705 (mtmm) cc_final: 0.7457 (mtmm) REVERT: N 28 ARG cc_start: 0.7607 (OUTLIER) cc_final: 0.6988 (tpp80) REVERT: N 31 PHE cc_start: 0.7812 (p90) cc_final: 0.7377 (p90) REVERT: N 34 ILE cc_start: 0.8492 (mt) cc_final: 0.8209 (tp) REVERT: N 57 GLU cc_start: 0.7779 (pt0) cc_final: 0.7568 (pt0) REVERT: N 66 THR cc_start: 0.7993 (OUTLIER) cc_final: 0.7764 (p) REVERT: N 69 TYR cc_start: 0.8712 (m-80) cc_final: 0.8172 (m-80) REVERT: N 78 ASN cc_start: 0.8167 (t0) cc_final: 0.7789 (t0) REVERT: N 88 HIS cc_start: 0.8394 (t70) cc_final: 0.8108 (t70) REVERT: N 92 ASN cc_start: 0.6973 (m110) cc_final: 0.6731 (m110) REVERT: N 93 GLU cc_start: 0.7195 (pt0) cc_final: 0.6600 (pt0) REVERT: N 95 ARG cc_start: 0.7718 (mtt90) cc_final: 0.7387 (ptp90) REVERT: N 100 GLU cc_start: 0.7370 (tm-30) cc_final: 0.6927 (tm-30) REVERT: N 105 LEU cc_start: 0.8521 (mt) cc_final: 0.8284 (mt) REVERT: N 107 GLU cc_start: 0.7076 (pt0) cc_final: 0.6565 (pt0) REVERT: N 111 ASN cc_start: 0.7940 (p0) cc_final: 0.7291 (p0) REVERT: N 116 ARG cc_start: 0.7886 (ttm110) cc_final: 0.7606 (mtm-85) REVERT: N 117 GLU cc_start: 0.7999 (mt-10) cc_final: 0.7610 (mt-10) REVERT: N 118 LYS cc_start: 0.8320 (tptm) cc_final: 0.7367 (tptm) REVERT: N 121 GLN cc_start: 0.7732 (tm-30) cc_final: 0.7274 (tm-30) REVERT: N 123 MET cc_start: 0.7782 (tpt) cc_final: 0.7314 (tpt) REVERT: N 167 GLU cc_start: 0.7494 (pt0) cc_final: 0.7035 (pt0) REVERT: N 169 TYR cc_start: 0.7328 (m-80) cc_final: 0.7119 (m-80) REVERT: N 175 ILE cc_start: 0.8898 (mt) cc_final: 0.8439 (tt) REVERT: N 183 ARG cc_start: 0.7531 (mmm-85) cc_final: 0.7242 (mmm-85) REVERT: N 191 LYS cc_start: 0.8373 (mtpt) cc_final: 0.7571 (mtpt) REVERT: N 195 GLU cc_start: 0.7489 (mm-30) cc_final: 0.7128 (mm-30) REVERT: N 207 GLU cc_start: 0.7376 (tp30) cc_final: 0.6706 (tp30) REVERT: N 211 ASP cc_start: 0.7606 (m-30) cc_final: 0.6607 (m-30) REVERT: N 213 LYS cc_start: 0.8620 (ttpt) cc_final: 0.8253 (ttpt) REVERT: N 226 GLU cc_start: 0.7428 (OUTLIER) cc_final: 0.6807 (tm-30) REVERT: N 229 THR cc_start: 0.8359 (m) cc_final: 0.8078 (p) REVERT: N 253 GLU cc_start: 0.7665 (mp0) cc_final: 0.7452 (mp0) REVERT: N 263 GLN cc_start: 0.8041 (mp10) cc_final: 0.7018 (mt0) REVERT: N 266 PHE cc_start: 0.8152 (m-10) cc_final: 0.7730 (m-10) REVERT: N 275 HIS cc_start: 0.8218 (p90) cc_final: 0.7948 (p90) REVERT: N 276 GLU cc_start: 0.7710 (tt0) cc_final: 0.7249 (tt0) REVERT: N 286 ASP cc_start: 0.7645 (t0) cc_final: 0.7441 (t0) REVERT: N 292 ASP cc_start: 0.8229 (m-30) cc_final: 0.7544 (m-30) REVERT: N 296 ASN cc_start: 0.8245 (m-40) cc_final: 0.7978 (m110) REVERT: N 305 MET cc_start: 0.8239 (mmm) cc_final: 0.7902 (mmm) REVERT: N 316 GLU cc_start: 0.7910 (tp30) cc_final: 0.6728 (tp30) REVERT: N 334 GLU cc_start: 0.8110 (mp0) cc_final: 0.7658 (mp0) REVERT: N 338 SER cc_start: 0.8259 (p) cc_final: 0.7895 (m) REVERT: N 345 ILE cc_start: 0.8846 (tt) cc_final: 0.8596 (tt) REVERT: N 346 LEU cc_start: 0.8592 (tp) cc_final: 0.8257 (tt) REVERT: N 349 LEU cc_start: 0.8471 (OUTLIER) cc_final: 0.8005 (mt) REVERT: N 358 THR cc_start: 0.7954 (p) cc_final: 0.7367 (t) REVERT: N 361 GLU cc_start: 0.7921 (pt0) cc_final: 0.7530 (pt0) REVERT: R 11 ASP cc_start: 0.7444 (t0) cc_final: 0.7230 (t0) REVERT: R 50 LYS cc_start: 0.8404 (tptt) cc_final: 0.7858 (tptt) REVERT: R 62 ARG cc_start: 0.8236 (ptt180) cc_final: 0.8025 (ptt-90) REVERT: R 69 TYR cc_start: 0.7735 (m-80) cc_final: 0.7397 (m-80) REVERT: R 92 ASN cc_start: 0.8027 (m110) cc_final: 0.7430 (m110) REVERT: R 105 LEU cc_start: 0.8266 (mt) cc_final: 0.8035 (mt) REVERT: R 115 ASN cc_start: 0.7972 (t0) cc_final: 0.7606 (t0) REVERT: R 118 LYS cc_start: 0.8304 (tptm) cc_final: 0.7979 (tptm) REVERT: R 121 GLN cc_start: 0.8096 (tm-30) cc_final: 0.7631 (tm-30) REVERT: R 136 ILE cc_start: 0.8561 (mp) cc_final: 0.8141 (mm) REVERT: R 159 VAL cc_start: 0.8502 (p) cc_final: 0.8159 (t) REVERT: R 176 MET cc_start: 0.6692 (mtp) cc_final: 0.6309 (mtp) REVERT: R 189 LEU cc_start: 0.8608 (tt) cc_final: 0.8353 (tt) REVERT: R 191 LYS cc_start: 0.8518 (mtpt) cc_final: 0.8293 (mtpt) REVERT: R 192 ILE cc_start: 0.8643 (pt) cc_final: 0.8179 (mm) REVERT: R 198 TYR cc_start: 0.7750 (m-80) cc_final: 0.7443 (m-80) REVERT: R 210 ARG cc_start: 0.8475 (ttp-110) cc_final: 0.7814 (ttp-110) REVERT: R 223 PHE cc_start: 0.8140 (t80) cc_final: 0.7407 (t80) REVERT: R 224 GLU cc_start: 0.7760 (mm-30) cc_final: 0.7232 (mm-30) REVERT: R 226 GLU cc_start: 0.7604 (tm-30) cc_final: 0.7108 (tm-30) REVERT: R 238 LYS cc_start: 0.8127 (OUTLIER) cc_final: 0.7913 (mtmt) REVERT: R 240 TYR cc_start: 0.7485 (t80) cc_final: 0.6956 (t80) REVERT: R 241 GLU cc_start: 0.7625 (pm20) cc_final: 0.7196 (pm20) REVERT: R 254 ARG cc_start: 0.8202 (ttp80) cc_final: 0.7990 (mtp180) REVERT: R 255 PHE cc_start: 0.6714 (p90) cc_final: 0.5912 (p90) REVERT: R 265 SER cc_start: 0.8451 (p) cc_final: 0.8213 (p) REVERT: R 297 ASN cc_start: 0.7050 (m-40) cc_final: 0.6519 (m-40) REVERT: R 315 LYS cc_start: 0.8652 (tmmt) cc_final: 0.8408 (ptmm) REVERT: R 316 GLU cc_start: 0.8082 (tp30) cc_final: 0.7579 (tp30) REVERT: R 330 ILE cc_start: 0.8328 (mm) cc_final: 0.7887 (tt) REVERT: R 349 LEU cc_start: 0.8959 (OUTLIER) cc_final: 0.8465 (mp) REVERT: R 353 GLN cc_start: 0.7533 (mp10) cc_final: 0.7094 (mp10) REVERT: R 361 GLU cc_start: 0.7980 (pt0) cc_final: 0.7718 (pt0) REVERT: S 24 ASP cc_start: 0.7229 (t0) cc_final: 0.6742 (t0) REVERT: S 30 VAL cc_start: 0.8291 (OUTLIER) cc_final: 0.8002 (p) REVERT: S 47 MET cc_start: 0.5173 (mpp) cc_final: 0.4791 (mpp) REVERT: S 61 LYS cc_start: 0.8317 (mtpp) cc_final: 0.8040 (mtpp) REVERT: S 75 ILE cc_start: 0.8387 (mp) cc_final: 0.7918 (tp) REVERT: S 78 ASN cc_start: 0.7731 (t0) cc_final: 0.6881 (t0) REVERT: S 81 ASP cc_start: 0.7695 (m-30) cc_final: 0.7145 (m-30) REVERT: S 83 GLU cc_start: 0.8012 (mt-10) cc_final: 0.7576 (mt-10) REVERT: S 85 ILE cc_start: 0.8796 (tt) cc_final: 0.8232 (pt) REVERT: S 91 TYR cc_start: 0.8217 (m-80) cc_final: 0.7733 (m-80) REVERT: S 99 GLU cc_start: 0.7248 (mp0) cc_final: 0.6984 (mp0) REVERT: S 113 LYS cc_start: 0.8164 (mttm) cc_final: 0.7618 (mttm) REVERT: S 125 GLU cc_start: 0.6863 (mp0) cc_final: 0.6014 (mp0) REVERT: S 137 GLN cc_start: 0.8124 (mm110) cc_final: 0.7797 (mp10) REVERT: S 143 TYR cc_start: 0.8121 (m-80) cc_final: 0.7795 (m-80) REVERT: S 151 ILE cc_start: 0.8422 (OUTLIER) cc_final: 0.8213 (pt) REVERT: S 169 TYR cc_start: 0.7910 (m-80) cc_final: 0.7434 (m-80) REVERT: S 184 ASP cc_start: 0.7527 (m-30) cc_final: 0.7240 (m-30) REVERT: S 195 GLU cc_start: 0.7239 (mm-30) cc_final: 0.6732 (mm-30) REVERT: S 196 ARG cc_start: 0.7780 (mtt180) cc_final: 0.7486 (mtt180) REVERT: S 210 ARG cc_start: 0.7966 (ttp80) cc_final: 0.7481 (ttp80) REVERT: S 214 GLU cc_start: 0.7792 (pt0) cc_final: 0.7350 (pt0) REVERT: S 225 ASN cc_start: 0.8413 (t0) cc_final: 0.7872 (t0) REVERT: S 226 GLU cc_start: 0.7415 (tm-30) cc_final: 0.7147 (tm-30) REVERT: S 255 PHE cc_start: 0.8175 (p90) cc_final: 0.7321 (p90) REVERT: S 262 PHE cc_start: 0.8531 (m-80) cc_final: 0.8096 (m-80) REVERT: S 263 GLN cc_start: 0.8243 (mm-40) cc_final: 0.7716 (mt0) REVERT: S 284 LYS cc_start: 0.8361 (ttmm) cc_final: 0.8011 (ttmm) REVERT: S 286 ASP cc_start: 0.7030 (m-30) cc_final: 0.6620 (m-30) REVERT: S 288 ASP cc_start: 0.7203 (t0) cc_final: 0.6807 (t0) REVERT: S 290 ARG cc_start: 0.8464 (mtt-85) cc_final: 0.8024 (mmt90) REVERT: S 292 ASP cc_start: 0.7731 (m-30) cc_final: 0.7426 (m-30) REVERT: S 296 ASN cc_start: 0.8365 (m-40) cc_final: 0.8103 (m-40) REVERT: S 297 ASN cc_start: 0.7393 (m-40) cc_final: 0.7058 (m-40) REVERT: S 313 MET cc_start: 0.7869 (tpp) cc_final: 0.7499 (tpp) REVERT: S 337 TYR cc_start: 0.7200 (m-10) cc_final: 0.6738 (m-80) REVERT: S 346 LEU cc_start: 0.8509 (tp) cc_final: 0.7956 (tt) REVERT: S 349 LEU cc_start: 0.8617 (OUTLIER) cc_final: 0.8268 (mt) REVERT: S 360 GLN cc_start: 0.7395 (pp30) cc_final: 0.7101 (pp30) REVERT: S 370 VAL cc_start: 0.8774 (m) cc_final: 0.8431 (p) REVERT: U 12 ASN cc_start: 0.7987 (m-40) cc_final: 0.7657 (m-40) REVERT: U 51 ASP cc_start: 0.8150 (p0) cc_final: 0.7863 (p0) REVERT: U 62 ARG cc_start: 0.8082 (ptt180) cc_final: 0.7638 (ptp90) REVERT: U 65 LEU cc_start: 0.8406 (mp) cc_final: 0.8197 (mp) REVERT: U 68 LYS cc_start: 0.7954 (ptpp) cc_final: 0.7488 (mtmm) REVERT: U 78 ASN cc_start: 0.6458 (t0) cc_final: 0.5975 (t0) REVERT: U 81 ASP cc_start: 0.7335 (m-30) cc_final: 0.7053 (m-30) REVERT: U 84 LYS cc_start: 0.8533 (OUTLIER) cc_final: 0.8226 (ttmm) REVERT: U 90 PHE cc_start: 0.8514 (m-80) cc_final: 0.8161 (m-80) REVERT: U 113 LYS cc_start: 0.8264 (mttm) cc_final: 0.7918 (mttt) REVERT: U 117 GLU cc_start: 0.7696 (mt-10) cc_final: 0.7292 (mt-10) REVERT: U 118 LYS cc_start: 0.8126 (tptm) cc_final: 0.7373 (tptm) REVERT: U 122 ILE cc_start: 0.8494 (tt) cc_final: 0.8224 (tt) REVERT: U 134 VAL cc_start: 0.8176 (t) cc_final: 0.7922 (m) REVERT: U 143 TYR cc_start: 0.8281 (m-80) cc_final: 0.7119 (m-80) REVERT: U 154 ASP cc_start: 0.7594 (t0) cc_final: 0.7115 (t0) REVERT: U 171 LEU cc_start: 0.8450 (mm) cc_final: 0.8172 (mp) REVERT: U 176 MET cc_start: 0.6761 (mtp) cc_final: 0.6286 (mtp) REVERT: U 184 ASP cc_start: 0.7870 (m-30) cc_final: 0.7521 (m-30) REVERT: U 191 LYS cc_start: 0.8594 (mtpt) cc_final: 0.8259 (tttp) REVERT: U 196 ARG cc_start: 0.7530 (ttm-80) cc_final: 0.7300 (ttm-80) REVERT: U 205 GLU cc_start: 0.7185 (mp0) cc_final: 0.6808 (mp0) REVERT: U 222 ASP cc_start: 0.7620 (t0) cc_final: 0.7373 (t0) REVERT: U 224 GLU cc_start: 0.8520 (tp30) cc_final: 0.8085 (tp30) REVERT: U 240 TYR cc_start: 0.8192 (t80) cc_final: 0.7779 (t80) REVERT: U 259 GLU cc_start: 0.8107 (mm-30) cc_final: 0.7524 (tp30) REVERT: U 265 SER cc_start: 0.8544 (p) cc_final: 0.8255 (p) REVERT: U 276 GLU cc_start: 0.7546 (tt0) cc_final: 0.7322 (tt0) REVERT: U 277 THR cc_start: 0.7816 (p) cc_final: 0.6949 (m) REVERT: U 284 LYS cc_start: 0.8033 (mttm) cc_final: 0.7795 (mttm) REVERT: U 309 ILE cc_start: 0.8498 (tp) cc_final: 0.8117 (tt) REVERT: U 313 MET cc_start: 0.7158 (OUTLIER) cc_final: 0.6836 (mtt) REVERT: U 315 LYS cc_start: 0.8105 (tmmt) cc_final: 0.7703 (tmmt) REVERT: U 326 LYS cc_start: 0.8100 (ptpp) cc_final: 0.7815 (ptpp) REVERT: U 340 TRP cc_start: 0.8019 (t60) cc_final: 0.7219 (t60) REVERT: U 356 TRP cc_start: 0.7047 (m100) cc_final: 0.6764 (m100) REVERT: U 359 LYS cc_start: 0.8165 (ttmm) cc_final: 0.7705 (ttmm) REVERT: U 360 GLN cc_start: 0.7774 (tp40) cc_final: 0.7562 (tp-100) REVERT: U 367 PRO cc_start: 0.8751 (Cg_exo) cc_final: 0.8544 (Cg_endo) REVERT: W 28 ARG cc_start: 0.7947 (tpp-160) cc_final: 0.7701 (mmm-85) REVERT: W 30 VAL cc_start: 0.8632 (p) cc_final: 0.8341 (m) REVERT: W 68 LYS cc_start: 0.8437 (mtmm) cc_final: 0.8101 (mtpp) REVERT: W 69 TYR cc_start: 0.8215 (m-80) cc_final: 0.7663 (m-80) REVERT: W 79 TRP cc_start: 0.8205 (m100) cc_final: 0.7887 (m100) REVERT: W 83 GLU cc_start: 0.7520 (mt-10) cc_final: 0.7228 (mt-10) REVERT: W 85 ILE cc_start: 0.8668 (tt) cc_final: 0.8229 (tp) REVERT: W 118 LYS cc_start: 0.8493 (tptm) cc_final: 0.7629 (tptm) REVERT: W 163 VAL cc_start: 0.8631 (t) cc_final: 0.8328 (m) REVERT: W 183 ARG cc_start: 0.7644 (tpp80) cc_final: 0.6869 (tpp80) REVERT: W 191 LYS cc_start: 0.8585 (mtpt) cc_final: 0.7876 (mtpt) REVERT: W 193 LEU cc_start: 0.8781 (mt) cc_final: 0.8564 (mt) REVERT: W 195 GLU cc_start: 0.7497 (mm-30) cc_final: 0.7285 (mm-30) REVERT: W 196 ARG cc_start: 0.7764 (ttm170) cc_final: 0.7342 (ttm170) REVERT: W 208 ILE cc_start: 0.8676 (pt) cc_final: 0.8186 (mt) REVERT: W 215 LYS cc_start: 0.8228 (mmtt) cc_final: 0.7520 (mmtt) REVERT: W 221 LEU cc_start: 0.8478 (tp) cc_final: 0.7617 (tp) REVERT: W 223 PHE cc_start: 0.8434 (t80) cc_final: 0.7905 (t80) REVERT: W 224 GLU cc_start: 0.7647 (mm-30) cc_final: 0.7047 (tp30) REVERT: W 227 MET cc_start: 0.7665 (ttt) cc_final: 0.6874 (ttp) REVERT: W 252 ASN cc_start: 0.8926 (p0) cc_final: 0.8448 (p0) REVERT: W 253 GLU cc_start: 0.7969 (mp0) cc_final: 0.7193 (mp0) REVERT: W 255 PHE cc_start: 0.8228 (p90) cc_final: 0.7481 (p90) REVERT: W 259 GLU cc_start: 0.8060 (mm-30) cc_final: 0.7733 (mm-30) REVERT: W 260 THR cc_start: 0.8717 (m) cc_final: 0.8304 (t) REVERT: W 261 LEU cc_start: 0.8833 (OUTLIER) cc_final: 0.8507 (mm) REVERT: W 276 GLU cc_start: 0.8078 (tt0) cc_final: 0.7759 (tt0) REVERT: W 280 ASN cc_start: 0.8435 (m-40) cc_final: 0.8168 (m110) REVERT: W 281 SER cc_start: 0.8241 (t) cc_final: 0.7644 (p) REVERT: W 284 LYS cc_start: 0.8232 (mttm) cc_final: 0.7898 (mttm) REVERT: W 312 ARG cc_start: 0.7837 (tpt170) cc_final: 0.6906 (ttt180) REVERT: W 314 GLN cc_start: 0.7892 (tm-30) cc_final: 0.7529 (tm-30) REVERT: W 316 GLU cc_start: 0.7786 (tp30) cc_final: 0.7553 (tp30) REVERT: W 335 ARG cc_start: 0.7042 (mtm-85) cc_final: 0.6563 (mtm-85) REVERT: W 357 ILE cc_start: 0.7332 (mt) cc_final: 0.7038 (tt) outliers start: 133 outliers final: 84 residues processed: 1494 average time/residue: 0.4537 time to fit residues: 1018.1186 Evaluate side-chains 1531 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 107 poor density : 1424 time to evaluate : 3.116 ------------------------------------------------------------------------------- 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 547 LEU Chi-restraints excluded: chain C residue 566 ARG Chi-restraints excluded: chain I residue 529 VAL Chi-restraints excluded: chain I residue 539 HIS Chi-restraints excluded: chain I residue 566 ARG Chi-restraints excluded: chain J residue 9 VAL Chi-restraints excluded: chain J residue 66 THR 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 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 57 GLU Chi-restraints excluded: chain L residue 261 LEU Chi-restraints excluded: chain L residue 313 MET Chi-restraints excluded: chain M residue 9 VAL Chi-restraints excluded: chain M residue 10 CYS Chi-restraints excluded: chain M residue 17 VAL Chi-restraints excluded: chain M residue 59 GLN Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain M residue 72 GLU Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain M residue 162 ASN Chi-restraints excluded: chain M residue 219 VAL Chi-restraints excluded: chain M residue 237 GLU Chi-restraints excluded: chain M residue 316 GLU Chi-restraints excluded: chain M residue 324 THR Chi-restraints excluded: chain M residue 358 THR Chi-restraints excluded: chain N residue 28 ARG Chi-restraints excluded: chain N residue 59 GLN Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain N residue 110 LEU Chi-restraints excluded: chain N residue 142 LEU Chi-restraints excluded: chain N residue 162 ASN Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 185 LEU Chi-restraints excluded: chain N residue 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 349 LEU Chi-restraints excluded: chain N residue 351 THR Chi-restraints excluded: chain R residue 66 THR 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 238 LYS Chi-restraints excluded: chain R residue 247 VAL Chi-restraints excluded: chain R residue 260 THR Chi-restraints excluded: chain R residue 286 ASP Chi-restraints excluded: chain R residue 320 LEU Chi-restraints excluded: chain R residue 325 MET Chi-restraints excluded: chain R residue 327 ILE 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 30 VAL Chi-restraints excluded: chain S residue 66 THR 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 260 THR 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 84 LYS 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 313 MET Chi-restraints excluded: chain U residue 318 THR Chi-restraints excluded: chain W residue 8 LEU Chi-restraints excluded: chain W residue 65 LEU Chi-restraints excluded: chain W residue 72 GLU Chi-restraints excluded: chain W residue 123 MET Chi-restraints excluded: chain W residue 151 ILE Chi-restraints excluded: chain W residue 165 ILE Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain W residue 261 LEU Chi-restraints excluded: chain W residue 269 MET Chi-restraints excluded: chain W residue 318 THR Chi-restraints excluded: chain W residue 359 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 347 optimal weight: 3.9990 chunk 314 optimal weight: 0.0870 chunk 318 optimal weight: 4.9990 chunk 50 optimal weight: 10.0000 chunk 144 optimal weight: 0.9980 chunk 64 optimal weight: 0.9980 chunk 87 optimal weight: 0.8980 chunk 93 optimal weight: 4.9990 chunk 155 optimal weight: 3.9990 chunk 57 optimal weight: 4.9990 chunk 166 optimal weight: 0.6980 overall best weight: 0.7358 ------------------------------------------------------------------------------- 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** R 173 HIS S 59 GLN ** S 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 173 HIS ** U 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 115 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3673 r_free = 0.3673 target = 0.120341 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3423 r_free = 0.3423 target = 0.103080 restraints weight = 56324.326| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 48)----------------| | r_work = 0.3475 r_free = 0.3475 target = 0.106625 restraints weight = 25570.341| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3507 r_free = 0.3507 target = 0.108827 restraints weight = 14281.826| |-----------------------------------------------------------------------------| r_work (final): 0.3497 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7338 moved from start: 0.5108 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= 0.138 Angle : 0.738 13.000 39240 Z= 0.350 Chirality : 0.047 0.264 4380 Planarity : 0.004 0.052 5032 Dihedral : 6.557 100.324 4016 Min Nonbonded Distance : 1.854 Molprobity Statistics. All-atom Clashscore : 13.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.40 % Favored : 95.60 % Rotamer: Outliers : 4.34 % Allowed : 24.70 % Favored : 70.95 % 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: -0.47 (0.14), residues: 3568 helix: -0.04 (0.13), residues: 1468 sheet: -0.87 (0.24), residues: 472 loop : -0.20 (0.17), residues: 1628 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.084 0.002 TRP R 340 HIS 0.008 0.001 HIS R 101 PHE 0.038 0.001 PHE L 31 TYR 0.038 0.002 TYR W 166 ARG 0.008 0.001 ARG R 95 Details of bonding type rmsd hydrogen bonds : bond 0.03128 ( 1120) hydrogen bonds : angle 5.17758 ( 2940) covalent geometry : bond 0.00311 (28924) covalent geometry : angle 0.73800 (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 1537 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 131 poor density : 1406 time to evaluate : 3.139 Fit side-chains TARDY: cannot create tardy model for: "LYS B 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LYS A 582 " (corrupted residue). Skipping it. revert: symmetry clash 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: 0.7814 (ptp) cc_final: 0.7148 (ptp) REVERT: B 606 LEU cc_start: 0.8227 (tp) cc_final: 0.7967 (tp) REVERT: B 612 HIS cc_start: 0.8415 (m-70) cc_final: 0.7961 (m90) REVERT: B 615 GLN cc_start: 0.7415 (mp10) cc_final: 0.6403 (mp10) REVERT: B 619 LEU cc_start: 0.8279 (mt) cc_final: 0.7969 (mt) REVERT: B 625 GLN cc_start: 0.7716 (tm-30) cc_final: 0.6874 (tm-30) REVERT: A 543 ARG cc_start: 0.7817 (ttt-90) cc_final: 0.7422 (ttt90) REVERT: A 547 LEU cc_start: 0.7825 (OUTLIER) cc_final: 0.7557 (mp) REVERT: A 566 ARG cc_start: 0.7235 (OUTLIER) cc_final: 0.6957 (pmt-80) REVERT: A 604 GLU cc_start: 0.7390 (OUTLIER) cc_final: 0.7137 (mp0) REVERT: A 612 HIS cc_start: 0.8416 (m-70) cc_final: 0.8108 (m90) REVERT: A 621 GLU cc_start: 0.7989 (tt0) cc_final: 0.7743 (tt0) REVERT: C 526 LEU cc_start: 0.8364 (mt) cc_final: 0.8102 (mt) REVERT: C 615 GLN cc_start: 0.7064 (mp10) cc_final: 0.6470 (mp10) REVERT: C 643 LEU cc_start: 0.7549 (mt) cc_final: 0.7253 (mt) REVERT: C 647 LEU cc_start: 0.8171 (mm) cc_final: 0.7850 (mm) REVERT: I 521 LYS cc_start: 0.7988 (pttp) cc_final: 0.7728 (pttp) REVERT: I 538 MET cc_start: 0.5664 (OUTLIER) cc_final: 0.5144 (ppp) REVERT: I 539 HIS cc_start: 0.6067 (OUTLIER) cc_final: 0.5412 (m90) REVERT: I 566 ARG cc_start: 0.7339 (OUTLIER) cc_final: 0.7105 (pmt-80) REVERT: I 615 GLN cc_start: 0.7560 (mp10) cc_final: 0.7268 (mp10) REVERT: I 657 ARG cc_start: 0.7300 (mmm-85) cc_final: 0.6785 (mmm-85) REVERT: J 44 MET cc_start: 0.7421 (mmp) cc_final: 0.7136 (mmm) REVERT: J 61 LYS cc_start: 0.8697 (mtpp) cc_final: 0.8488 (mtpp) REVERT: J 78 ASN cc_start: 0.7333 (t0) cc_final: 0.6741 (t0) REVERT: J 92 ASN cc_start: 0.8266 (m110) cc_final: 0.7889 (t0) REVERT: J 117 GLU cc_start: 0.7600 (mt-10) cc_final: 0.7291 (mm-30) REVERT: J 118 LYS cc_start: 0.7911 (tptm) cc_final: 0.7560 (tptm) REVERT: J 121 GLN cc_start: 0.8293 (tm-30) cc_final: 0.7943 (tm-30) REVERT: J 122 ILE cc_start: 0.8689 (OUTLIER) cc_final: 0.8246 (tp) REVERT: J 136 ILE cc_start: 0.8707 (mp) cc_final: 0.8371 (mm) REVERT: J 165 ILE cc_start: 0.8456 (OUTLIER) cc_final: 0.8046 (mt) REVERT: J 166 TYR cc_start: 0.7959 (t80) cc_final: 0.7320 (t80) REVERT: J 183 ARG cc_start: 0.7575 (ttm110) cc_final: 0.6830 (tpp80) REVERT: J 187 ASP cc_start: 0.7200 (m-30) cc_final: 0.6736 (m-30) REVERT: J 199 SER cc_start: 0.8354 (t) cc_final: 0.8060 (p) REVERT: J 207 GLU cc_start: 0.7017 (tp30) cc_final: 0.6474 (tp30) REVERT: J 213 LYS cc_start: 0.8300 (ttpt) cc_final: 0.7939 (ttpt) REVERT: J 221 LEU cc_start: 0.8592 (tp) cc_final: 0.8310 (tt) REVERT: J 222 ASP cc_start: 0.7952 (t0) cc_final: 0.7283 (t0) REVERT: J 225 ASN cc_start: 0.7676 (m-40) cc_final: 0.7019 (m-40) REVERT: J 226 GLU cc_start: 0.7101 (OUTLIER) cc_final: 0.6165 (tm-30) REVERT: J 238 LYS cc_start: 0.8417 (mmmm) cc_final: 0.7817 (mtmm) REVERT: J 253 GLU cc_start: 0.7666 (mp0) cc_final: 0.7265 (mp0) REVERT: J 254 ARG cc_start: 0.8144 (ttp-170) cc_final: 0.7523 (ptm160) REVERT: J 259 GLU cc_start: 0.7677 (mm-30) cc_final: 0.7182 (mm-30) REVERT: J 263 GLN cc_start: 0.8304 (mp10) cc_final: 0.7586 (mp10) REVERT: J 279 TYR cc_start: 0.8128 (t80) cc_final: 0.7267 (t80) REVERT: J 283 MET cc_start: 0.7345 (mmp) cc_final: 0.6935 (mmm) REVERT: J 284 LYS cc_start: 0.8560 (mttm) cc_final: 0.8042 (mmtt) REVERT: J 289 ILE cc_start: 0.8119 (mp) cc_final: 0.7602 (mp) REVERT: J 290 ARG cc_start: 0.7756 (mtt90) cc_final: 0.7447 (mtt-85) REVERT: J 291 LYS cc_start: 0.8351 (tttm) cc_final: 0.7784 (mmtt) REVERT: J 292 ASP cc_start: 0.7691 (m-30) cc_final: 0.7436 (m-30) REVERT: J 293 LEU cc_start: 0.8265 (mm) cc_final: 0.7940 (tp) REVERT: J 294 TYR cc_start: 0.8113 (m-10) cc_final: 0.7846 (m-80) REVERT: J 313 MET cc_start: 0.8017 (mmm) cc_final: 0.7764 (tpp) REVERT: J 317 ILE cc_start: 0.8630 (tt) cc_final: 0.8425 (tp) REVERT: J 323 SER cc_start: 0.7880 (p) cc_final: 0.7626 (m) REVERT: J 328 LYS cc_start: 0.7600 (mmtt) cc_final: 0.7229 (mmtt) REVERT: J 339 VAL cc_start: 0.8649 (t) cc_final: 0.8281 (m) REVERT: J 346 LEU cc_start: 0.8772 (tp) cc_final: 0.8544 (tp) REVERT: J 353 GLN cc_start: 0.7943 (pp30) cc_final: 0.7654 (pp30) REVERT: L 34 ILE cc_start: 0.8597 (mt) cc_final: 0.8205 (mt) REVERT: L 39 ARG cc_start: 0.7359 (OUTLIER) cc_final: 0.6772 (ptp90) REVERT: L 57 GLU cc_start: 0.7751 (OUTLIER) cc_final: 0.7203 (pm20) REVERT: L 61 LYS cc_start: 0.8159 (mtpp) cc_final: 0.7802 (mtpp) REVERT: L 69 TYR cc_start: 0.7914 (m-80) cc_final: 0.7602 (m-80) REVERT: L 76 ILE cc_start: 0.8598 (mt) cc_final: 0.7996 (mm) REVERT: L 79 TRP cc_start: 0.8679 (m100) cc_final: 0.8187 (m100) REVERT: L 82 MET cc_start: 0.7861 (tpt) cc_final: 0.7338 (tpt) REVERT: L 83 GLU cc_start: 0.8006 (mt-10) cc_final: 0.7574 (mt-10) REVERT: L 88 HIS cc_start: 0.8524 (t70) cc_final: 0.8117 (t-90) REVERT: L 91 TYR cc_start: 0.7977 (m-80) cc_final: 0.7583 (m-80) REVERT: L 92 ASN cc_start: 0.7624 (m110) cc_final: 0.7209 (m110) REVERT: L 95 ARG cc_start: 0.8046 (tpp80) cc_final: 0.7771 (mmm160) REVERT: L 99 GLU cc_start: 0.7724 (pm20) cc_final: 0.7313 (pm20) REVERT: L 100 GLU cc_start: 0.7913 (mp0) cc_final: 0.6905 (mp0) REVERT: L 113 LYS cc_start: 0.8298 (mttm) cc_final: 0.7991 (mmmm) REVERT: L 119 MET cc_start: 0.7671 (ttm) cc_final: 0.7194 (ttp) REVERT: L 162 ASN cc_start: 0.7456 (m-40) cc_final: 0.7052 (m-40) REVERT: L 176 MET cc_start: 0.6667 (mtp) cc_final: 0.6173 (mtp) REVERT: L 191 LYS cc_start: 0.8497 (mtpt) cc_final: 0.8202 (ttmm) REVERT: L 192 ILE cc_start: 0.8598 (pt) cc_final: 0.8196 (tp) REVERT: L 222 ASP cc_start: 0.7916 (t0) cc_final: 0.7573 (t0) REVERT: L 227 MET cc_start: 0.8168 (mmm) cc_final: 0.7768 (mmm) REVERT: L 236 LEU cc_start: 0.7387 (tp) cc_final: 0.6886 (tp) REVERT: L 263 GLN cc_start: 0.8035 (mp10) cc_final: 0.7787 (mp10) REVERT: L 266 PHE cc_start: 0.8693 (m-80) cc_final: 0.8399 (m-80) REVERT: L 276 GLU cc_start: 0.7505 (tt0) cc_final: 0.7017 (tt0) REVERT: L 280 ASN cc_start: 0.8310 (m-40) cc_final: 0.7650 (m110) REVERT: L 283 MET cc_start: 0.7353 (mmm) cc_final: 0.7093 (mmp) REVERT: L 287 ILE cc_start: 0.8248 (tt) cc_final: 0.8006 (mt) REVERT: L 289 ILE cc_start: 0.8523 (mt) cc_final: 0.8175 (pt) REVERT: L 291 LYS cc_start: 0.8679 (tttm) cc_final: 0.8314 (tptm) REVERT: L 314 GLN cc_start: 0.8264 (tt0) cc_final: 0.7821 (tt0) REVERT: L 315 LYS cc_start: 0.8361 (ttmm) cc_final: 0.7836 (ttpp) REVERT: L 316 GLU cc_start: 0.7515 (tp30) cc_final: 0.7245 (tp30) REVERT: L 318 THR cc_start: 0.8470 (m) cc_final: 0.8246 (p) REVERT: L 328 LYS cc_start: 0.8019 (mmtt) cc_final: 0.7380 (mmtt) REVERT: L 335 ARG cc_start: 0.8282 (mtm-85) cc_final: 0.7937 (ptp90) REVERT: L 337 TYR cc_start: 0.8014 (m-10) cc_final: 0.7640 (m-10) REVERT: L 340 TRP cc_start: 0.8067 (t60) cc_final: 0.7520 (t60) REVERT: L 359 LYS cc_start: 0.8210 (ttmm) cc_final: 0.7836 (ttmm) REVERT: L 368 SER cc_start: 0.8730 (p) cc_final: 0.8093 (t) REVERT: M 17 VAL cc_start: 0.8772 (m) cc_final: 0.8471 (p) REVERT: M 18 LYS cc_start: 0.8194 (mtmm) cc_final: 0.7837 (mttp) REVERT: M 37 ARG cc_start: 0.8218 (mmt90) cc_final: 0.7725 (mpt180) REVERT: M 50 LYS cc_start: 0.8108 (tptt) cc_final: 0.7805 (tptt) REVERT: M 54 VAL cc_start: 0.8430 (m) cc_final: 0.8055 (p) REVERT: M 61 LYS cc_start: 0.8626 (mtpp) cc_final: 0.8135 (mtmm) REVERT: M 62 ARG cc_start: 0.8204 (ttp-110) cc_final: 0.7841 (ptp-170) REVERT: M 66 THR cc_start: 0.8269 (OUTLIER) cc_final: 0.8041 (t) REVERT: M 67 LEU cc_start: 0.8154 (mt) cc_final: 0.7738 (mm) REVERT: M 68 LYS cc_start: 0.8084 (ptpp) cc_final: 0.7816 (ptpp) REVERT: M 78 ASN cc_start: 0.8241 (p0) cc_final: 0.7668 (p0) REVERT: M 79 TRP cc_start: 0.7991 (m100) cc_final: 0.7251 (m100) REVERT: M 81 ASP cc_start: 0.7638 (m-30) cc_final: 0.7152 (m-30) REVERT: M 82 MET cc_start: 0.7800 (tpt) cc_final: 0.7306 (tpp) REVERT: M 85 ILE cc_start: 0.8792 (tt) cc_final: 0.8356 (tp) REVERT: M 99 GLU cc_start: 0.7474 (mp0) cc_final: 0.7059 (mp0) REVERT: M 100 GLU cc_start: 0.6738 (tm-30) cc_final: 0.5996 (tm-30) REVERT: M 101 HIS cc_start: 0.7983 (m90) cc_final: 0.7624 (m-70) REVERT: M 105 LEU cc_start: 0.8420 (mt) cc_final: 0.8086 (mm) REVERT: M 125 GLU cc_start: 0.6944 (mp0) cc_final: 0.6635 (mp0) REVERT: M 128 ASN cc_start: 0.7513 (m-40) cc_final: 0.6445 (m-40) REVERT: M 148 THR cc_start: 0.7784 (m) cc_final: 0.7456 (t) REVERT: M 165 ILE cc_start: 0.7906 (pt) cc_final: 0.7640 (pt) REVERT: M 187 ASP cc_start: 0.7738 (m-30) cc_final: 0.7513 (m-30) REVERT: M 196 ARG cc_start: 0.7999 (mtt180) cc_final: 0.7635 (mtt180) REVERT: M 198 TYR cc_start: 0.8024 (m-80) cc_final: 0.7765 (m-80) REVERT: M 199 SER cc_start: 0.8753 (t) cc_final: 0.8470 (p) REVERT: M 224 GLU cc_start: 0.7784 (mm-30) cc_final: 0.7461 (mm-30) REVERT: M 226 GLU cc_start: 0.7698 (mm-30) cc_final: 0.6887 (tm-30) REVERT: M 252 ASN cc_start: 0.8315 (p0) cc_final: 0.7941 (p0) REVERT: M 280 ASN cc_start: 0.7626 (m110) cc_final: 0.7318 (m110) REVERT: M 283 MET cc_start: 0.7698 (mmm) cc_final: 0.7070 (mmm) REVERT: M 284 LYS cc_start: 0.8297 (mttm) cc_final: 0.7933 (ttmt) REVERT: M 288 ASP cc_start: 0.7487 (t0) cc_final: 0.7062 (t0) REVERT: M 290 ARG cc_start: 0.7985 (mtt180) cc_final: 0.7225 (mtt180) REVERT: M 293 LEU cc_start: 0.8511 (mt) cc_final: 0.8148 (mt) REVERT: M 297 ASN cc_start: 0.7796 (m-40) cc_final: 0.7588 (m-40) REVERT: M 328 LYS cc_start: 0.7790 (mmtt) cc_final: 0.7545 (mmtp) REVERT: M 346 LEU cc_start: 0.8492 (tp) cc_final: 0.8046 (tt) REVERT: M 352 PHE cc_start: 0.7162 (t80) cc_final: 0.6823 (t80) REVERT: M 356 TRP cc_start: 0.7355 (m100) cc_final: 0.7090 (m100) REVERT: M 363 ASP cc_start: 0.7588 (p0) cc_final: 0.6797 (p0) REVERT: M 364 GLU cc_start: 0.8049 (pm20) cc_final: 0.7517 (pm20) REVERT: N 9 VAL cc_start: 0.7956 (m) cc_final: 0.7699 (p) REVERT: N 28 ARG cc_start: 0.7682 (tpp80) cc_final: 0.7036 (tpp80) REVERT: N 31 PHE cc_start: 0.7776 (p90) cc_final: 0.7336 (p90) REVERT: N 34 ILE cc_start: 0.8395 (mt) cc_final: 0.8080 (tp) REVERT: N 57 GLU cc_start: 0.7793 (pt0) cc_final: 0.7510 (pt0) REVERT: N 66 THR cc_start: 0.8011 (OUTLIER) cc_final: 0.7738 (p) REVERT: N 69 TYR cc_start: 0.8689 (m-80) cc_final: 0.8164 (m-80) REVERT: N 78 ASN cc_start: 0.8098 (t0) cc_final: 0.7786 (t0) REVERT: N 88 HIS cc_start: 0.8426 (t70) cc_final: 0.8135 (t70) REVERT: N 92 ASN cc_start: 0.6912 (m110) cc_final: 0.6669 (m110) REVERT: N 93 GLU cc_start: 0.7268 (pt0) cc_final: 0.6707 (pt0) REVERT: N 95 ARG cc_start: 0.7698 (mtt90) cc_final: 0.7361 (ptp90) REVERT: N 105 LEU cc_start: 0.8532 (mt) cc_final: 0.8251 (mt) REVERT: N 107 GLU cc_start: 0.7038 (pt0) cc_final: 0.6733 (pt0) REVERT: N 111 ASN cc_start: 0.7881 (p0) cc_final: 0.7330 (p0) REVERT: N 116 ARG cc_start: 0.7927 (ttm110) cc_final: 0.7191 (mtm-85) REVERT: N 117 GLU cc_start: 0.8021 (mt-10) cc_final: 0.7541 (mt-10) REVERT: N 118 LYS cc_start: 0.8320 (tptm) cc_final: 0.7323 (tptm) REVERT: N 121 GLN cc_start: 0.7720 (tm-30) cc_final: 0.7266 (tm-30) REVERT: N 123 MET cc_start: 0.7784 (tpt) cc_final: 0.7383 (tpt) REVERT: N 155 SER cc_start: 0.7951 (t) cc_final: 0.7573 (t) REVERT: N 167 GLU cc_start: 0.7423 (pt0) cc_final: 0.6916 (pt0) REVERT: N 169 TYR cc_start: 0.7229 (m-80) cc_final: 0.6925 (m-80) REVERT: N 175 ILE cc_start: 0.8859 (mt) cc_final: 0.8384 (tt) REVERT: N 183 ARG cc_start: 0.7487 (mmm-85) cc_final: 0.7240 (mmm-85) REVERT: N 191 LYS cc_start: 0.8332 (mtpt) cc_final: 0.7534 (mtpt) REVERT: N 195 GLU cc_start: 0.7493 (mm-30) cc_final: 0.7148 (mm-30) REVERT: N 206 ARG cc_start: 0.7861 (ttm-80) cc_final: 0.7595 (ttp80) REVERT: N 207 GLU cc_start: 0.7401 (tp30) cc_final: 0.6615 (tp30) REVERT: N 211 ASP cc_start: 0.7645 (m-30) cc_final: 0.6510 (m-30) REVERT: N 213 LYS cc_start: 0.8620 (ttpt) cc_final: 0.8254 (ttpt) REVERT: N 225 ASN cc_start: 0.8683 (t0) cc_final: 0.8317 (t0) REVERT: N 226 GLU cc_start: 0.7551 (OUTLIER) cc_final: 0.6938 (tm-30) REVERT: N 229 THR cc_start: 0.8296 (m) cc_final: 0.8022 (p) REVERT: N 263 GLN cc_start: 0.8004 (mp10) cc_final: 0.6914 (mt0) REVERT: N 266 PHE cc_start: 0.8212 (m-10) cc_final: 0.7708 (m-10) REVERT: N 275 HIS cc_start: 0.8226 (p90) cc_final: 0.8014 (p90) REVERT: N 276 GLU cc_start: 0.7708 (tt0) cc_final: 0.7208 (tt0) REVERT: N 292 ASP cc_start: 0.8127 (m-30) cc_final: 0.7398 (m-30) REVERT: N 296 ASN cc_start: 0.8227 (m-40) cc_final: 0.7919 (m110) REVERT: N 316 GLU cc_start: 0.7964 (tp30) cc_final: 0.6799 (tp30) REVERT: N 334 GLU cc_start: 0.8118 (mp0) cc_final: 0.7562 (mp0) REVERT: N 338 SER cc_start: 0.8261 (p) cc_final: 0.7839 (m) REVERT: N 345 ILE cc_start: 0.8842 (tt) cc_final: 0.8594 (tt) REVERT: N 346 LEU cc_start: 0.8572 (tp) cc_final: 0.8252 (tt) REVERT: N 349 LEU cc_start: 0.8406 (OUTLIER) cc_final: 0.7983 (mt) REVERT: N 361 GLU cc_start: 0.7941 (pt0) cc_final: 0.7571 (pt0) REVERT: R 50 LYS cc_start: 0.8384 (tptt) cc_final: 0.7787 (tptt) REVERT: R 62 ARG cc_start: 0.8247 (ptt180) cc_final: 0.8038 (ptt-90) REVERT: R 69 TYR cc_start: 0.7703 (m-80) cc_final: 0.7378 (m-80) REVERT: R 92 ASN cc_start: 0.8037 (m110) cc_final: 0.7609 (m110) REVERT: R 93 GLU cc_start: 0.7361 (mp0) cc_final: 0.7160 (mp0) REVERT: R 105 LEU cc_start: 0.8238 (mt) cc_final: 0.8009 (mt) REVERT: R 113 LYS cc_start: 0.8671 (mtmm) cc_final: 0.8384 (mtmm) REVERT: R 115 ASN cc_start: 0.8024 (t0) cc_final: 0.7687 (t0) REVERT: R 116 ARG cc_start: 0.7622 (ttm110) cc_final: 0.7380 (mtm110) REVERT: R 118 LYS cc_start: 0.8259 (tptm) cc_final: 0.7903 (tptm) REVERT: R 136 ILE cc_start: 0.8608 (mp) cc_final: 0.8247 (mt) REVERT: R 176 MET cc_start: 0.6678 (mtp) cc_final: 0.6277 (mtp) REVERT: R 189 LEU cc_start: 0.8576 (tt) cc_final: 0.8007 (tp) REVERT: R 191 LYS cc_start: 0.8519 (mtpt) cc_final: 0.8263 (mtpt) REVERT: R 192 ILE cc_start: 0.8689 (pt) cc_final: 0.8224 (mm) REVERT: R 193 LEU cc_start: 0.8557 (mt) cc_final: 0.8246 (mm) REVERT: R 198 TYR cc_start: 0.7803 (m-80) cc_final: 0.7384 (m-80) REVERT: R 210 ARG cc_start: 0.8531 (ttp-110) cc_final: 0.7645 (ttp80) REVERT: R 223 PHE cc_start: 0.8110 (t80) cc_final: 0.7300 (t80) REVERT: R 224 GLU cc_start: 0.7766 (mm-30) cc_final: 0.7226 (mm-30) REVERT: R 225 ASN cc_start: 0.8690 (t0) cc_final: 0.8450 (t0) REVERT: R 226 GLU cc_start: 0.7663 (tm-30) cc_final: 0.7179 (tm-30) REVERT: R 240 TYR cc_start: 0.7440 (t80) cc_final: 0.6920 (t80) REVERT: R 241 GLU cc_start: 0.7544 (pm20) cc_final: 0.7129 (pm20) REVERT: R 255 PHE cc_start: 0.6585 (p90) cc_final: 0.5958 (p90) REVERT: R 265 SER cc_start: 0.8461 (p) cc_final: 0.8228 (p) REVERT: R 292 ASP cc_start: 0.7854 (m-30) cc_final: 0.7552 (m-30) REVERT: R 297 ASN cc_start: 0.6986 (m-40) cc_final: 0.6501 (m-40) REVERT: R 315 LYS cc_start: 0.8646 (tmmt) cc_final: 0.8399 (ptmm) REVERT: R 316 GLU cc_start: 0.8099 (tp30) cc_final: 0.7897 (tp30) REVERT: R 328 LYS cc_start: 0.8474 (mmtt) cc_final: 0.7967 (mmtt) REVERT: R 353 GLN cc_start: 0.7485 (mp10) cc_final: 0.7011 (mp10) REVERT: R 361 GLU cc_start: 0.7941 (pt0) cc_final: 0.7682 (pt0) REVERT: S 18 LYS cc_start: 0.7925 (mtmm) cc_final: 0.7421 (mtmm) REVERT: S 24 ASP cc_start: 0.7207 (t0) cc_final: 0.6728 (t0) REVERT: S 30 VAL cc_start: 0.8310 (OUTLIER) cc_final: 0.8025 (p) REVERT: S 33 SER cc_start: 0.8545 (t) cc_final: 0.8079 (p) REVERT: S 61 LYS cc_start: 0.8324 (mtpp) cc_final: 0.8101 (mtpp) REVERT: S 78 ASN cc_start: 0.7693 (t0) cc_final: 0.6872 (t0) REVERT: S 81 ASP cc_start: 0.7681 (m-30) cc_final: 0.7116 (m-30) REVERT: S 83 GLU cc_start: 0.8043 (mt-10) cc_final: 0.7512 (mt-10) REVERT: S 85 ILE cc_start: 0.8766 (tt) cc_final: 0.8163 (pt) REVERT: S 91 TYR cc_start: 0.8224 (m-80) cc_final: 0.7670 (m-80) REVERT: S 107 GLU cc_start: 0.7309 (pt0) cc_final: 0.6825 (pt0) REVERT: S 109 PRO cc_start: 0.8391 (Cg_endo) cc_final: 0.7999 (Cg_exo) REVERT: S 113 LYS cc_start: 0.8111 (mttm) cc_final: 0.7469 (mttm) REVERT: S 116 ARG cc_start: 0.7068 (OUTLIER) cc_final: 0.6607 (ttm110) REVERT: S 125 GLU cc_start: 0.6913 (mp0) cc_final: 0.6059 (mp0) REVERT: S 140 LEU cc_start: 0.8670 (mt) cc_final: 0.8458 (mt) REVERT: S 143 TYR cc_start: 0.8126 (m-80) cc_final: 0.7895 (m-80) REVERT: S 151 ILE cc_start: 0.8287 (OUTLIER) cc_final: 0.8073 (pt) REVERT: S 169 TYR cc_start: 0.7789 (m-80) cc_final: 0.7278 (m-80) REVERT: S 177 ARG cc_start: 0.7766 (ttt180) cc_final: 0.7413 (ttt180) REVERT: S 184 ASP cc_start: 0.7568 (m-30) cc_final: 0.7297 (m-30) REVERT: S 195 GLU cc_start: 0.7284 (mm-30) cc_final: 0.6720 (mm-30) REVERT: S 196 ARG cc_start: 0.7766 (mtt180) cc_final: 0.7452 (mtt180) REVERT: S 207 GLU cc_start: 0.6924 (tp30) cc_final: 0.6405 (tp30) REVERT: S 210 ARG cc_start: 0.7972 (ttp80) cc_final: 0.7709 (ttp80) REVERT: S 214 GLU cc_start: 0.7849 (pt0) cc_final: 0.7386 (pt0) REVERT: S 225 ASN cc_start: 0.8444 (t0) cc_final: 0.7943 (t0) REVERT: S 226 GLU cc_start: 0.7416 (tm-30) cc_final: 0.7205 (tm-30) REVERT: S 255 PHE cc_start: 0.8227 (p90) cc_final: 0.7416 (p90) REVERT: S 263 GLN cc_start: 0.8180 (mm-40) cc_final: 0.7736 (mt0) REVERT: S 284 LYS cc_start: 0.8359 (ttmm) cc_final: 0.8002 (ttmm) REVERT: S 286 ASP cc_start: 0.7022 (m-30) cc_final: 0.6623 (m-30) REVERT: S 288 ASP cc_start: 0.7232 (t0) cc_final: 0.6837 (t0) REVERT: S 290 ARG cc_start: 0.8374 (mtt-85) cc_final: 0.7992 (mmt90) REVERT: S 292 ASP cc_start: 0.7754 (m-30) cc_final: 0.7440 (m-30) REVERT: S 297 ASN cc_start: 0.7419 (m-40) cc_final: 0.7035 (m-40) REVERT: S 337 TYR cc_start: 0.7157 (m-10) cc_final: 0.6630 (m-80) REVERT: S 346 LEU cc_start: 0.8544 (tp) cc_final: 0.7933 (tt) REVERT: S 349 LEU cc_start: 0.8548 (OUTLIER) cc_final: 0.8234 (mt) REVERT: S 360 GLN cc_start: 0.7406 (pp30) cc_final: 0.7132 (pp30) REVERT: S 370 VAL cc_start: 0.8788 (m) cc_final: 0.8463 (p) REVERT: U 12 ASN cc_start: 0.7962 (m-40) cc_final: 0.7631 (m-40) REVERT: U 51 ASP cc_start: 0.8168 (p0) cc_final: 0.7871 (p0) REVERT: U 62 ARG cc_start: 0.8057 (ptt180) cc_final: 0.7541 (ptp90) REVERT: U 68 LYS cc_start: 0.7976 (ptpp) cc_final: 0.7492 (mtmm) REVERT: U 78 ASN cc_start: 0.6493 (t0) cc_final: 0.5942 (t0) REVERT: U 81 ASP cc_start: 0.7357 (m-30) cc_final: 0.7089 (m-30) REVERT: U 84 LYS cc_start: 0.8523 (ttmm) cc_final: 0.8215 (ttmm) REVERT: U 113 LYS cc_start: 0.8180 (mttm) cc_final: 0.7831 (mttt) REVERT: U 117 GLU cc_start: 0.7768 (mt-10) cc_final: 0.7426 (mt-10) REVERT: U 118 LYS cc_start: 0.8090 (tptm) cc_final: 0.7276 (tptm) REVERT: U 122 ILE cc_start: 0.8483 (tt) cc_final: 0.8195 (tt) REVERT: U 143 TYR cc_start: 0.8236 (m-80) cc_final: 0.7074 (m-80) REVERT: U 176 MET cc_start: 0.6775 (mtp) cc_final: 0.6397 (mtp) REVERT: U 184 ASP cc_start: 0.7908 (m-30) cc_final: 0.7615 (m-30) REVERT: U 191 LYS cc_start: 0.8591 (mtpt) cc_final: 0.8252 (tttp) REVERT: U 222 ASP cc_start: 0.7634 (t0) cc_final: 0.7363 (t0) REVERT: U 224 GLU cc_start: 0.8581 (tp30) cc_final: 0.7995 (tp30) REVERT: U 227 MET cc_start: 0.7317 (tmm) cc_final: 0.5158 (tmm) REVERT: U 250 ILE cc_start: 0.8259 (tt) cc_final: 0.7899 (pt) REVERT: U 259 GLU cc_start: 0.8081 (OUTLIER) cc_final: 0.7423 (tp30) REVERT: U 265 SER cc_start: 0.8553 (p) cc_final: 0.8256 (p) REVERT: U 276 GLU cc_start: 0.7537 (tt0) cc_final: 0.7233 (tt0) REVERT: U 277 THR cc_start: 0.7650 (p) cc_final: 0.6845 (m) REVERT: U 283 MET cc_start: 0.8179 (mmp) cc_final: 0.7974 (mmm) REVERT: U 284 LYS cc_start: 0.8025 (mttm) cc_final: 0.7714 (mttm) REVERT: U 289 ILE cc_start: 0.8194 (mp) cc_final: 0.7915 (mm) REVERT: U 303 THR cc_start: 0.8240 (m) cc_final: 0.8031 (p) REVERT: U 309 ILE cc_start: 0.8471 (tp) cc_final: 0.8131 (tt) REVERT: U 315 LYS cc_start: 0.8006 (tmmt) cc_final: 0.7641 (tmmt) REVERT: U 326 LYS cc_start: 0.8111 (ptpp) cc_final: 0.7885 (ptpp) REVERT: U 335 ARG cc_start: 0.7790 (mtm-85) cc_final: 0.7056 (mtm-85) REVERT: U 346 LEU cc_start: 0.8924 (tp) cc_final: 0.8498 (tt) REVERT: U 349 LEU cc_start: 0.8480 (OUTLIER) cc_final: 0.8206 (mp) REVERT: U 359 LYS cc_start: 0.8157 (ttmm) cc_final: 0.7721 (ttmm) REVERT: U 360 GLN cc_start: 0.7790 (tp40) cc_final: 0.7576 (tp-100) REVERT: U 367 PRO cc_start: 0.8726 (Cg_exo) cc_final: 0.8496 (Cg_endo) REVERT: W 61 LYS cc_start: 0.8488 (mtpp) cc_final: 0.8169 (mttp) REVERT: W 68 LYS cc_start: 0.8422 (mtmm) cc_final: 0.8080 (mtpp) REVERT: W 69 TYR cc_start: 0.8172 (m-80) cc_final: 0.7611 (m-80) REVERT: W 85 ILE cc_start: 0.8683 (OUTLIER) cc_final: 0.8227 (tp) REVERT: W 118 LYS cc_start: 0.8434 (tptm) cc_final: 0.7562 (tptm) REVERT: W 163 VAL cc_start: 0.8576 (t) cc_final: 0.8328 (m) REVERT: W 176 MET cc_start: 0.6795 (OUTLIER) cc_final: 0.5961 (mtt) REVERT: W 183 ARG cc_start: 0.7652 (tpp80) cc_final: 0.6982 (tpp80) REVERT: W 191 LYS cc_start: 0.8572 (mtpt) cc_final: 0.7871 (mtpt) REVERT: W 195 GLU cc_start: 0.7523 (mm-30) cc_final: 0.7258 (mm-30) REVERT: W 196 ARG cc_start: 0.7736 (ttm170) cc_final: 0.7339 (ttm170) REVERT: W 208 ILE cc_start: 0.8652 (pt) cc_final: 0.8206 (mt) REVERT: W 215 LYS cc_start: 0.8253 (mmtt) cc_final: 0.7363 (mmtt) REVERT: W 221 LEU cc_start: 0.8482 (tp) cc_final: 0.7642 (tp) REVERT: W 223 PHE cc_start: 0.8332 (t80) cc_final: 0.8119 (t80) REVERT: W 252 ASN cc_start: 0.8835 (p0) cc_final: 0.8165 (p0) REVERT: W 253 GLU cc_start: 0.7976 (mp0) cc_final: 0.7298 (mp0) REVERT: W 259 GLU cc_start: 0.8092 (mm-30) cc_final: 0.7732 (mm-30) REVERT: W 260 THR cc_start: 0.8630 (m) cc_final: 0.8291 (t) REVERT: W 261 LEU cc_start: 0.8872 (OUTLIER) cc_final: 0.8540 (mm) REVERT: W 276 GLU cc_start: 0.8049 (tt0) cc_final: 0.7600 (tt0) REVERT: W 280 ASN cc_start: 0.8464 (m-40) cc_final: 0.8227 (m110) REVERT: W 281 SER cc_start: 0.8347 (t) cc_final: 0.7657 (m) REVERT: W 283 MET cc_start: 0.7632 (mmm) cc_final: 0.7219 (mmm) REVERT: W 284 LYS cc_start: 0.8237 (mttm) cc_final: 0.7845 (mttm) REVERT: W 299 MET cc_start: 0.7118 (mmm) cc_final: 0.6715 (mmm) REVERT: W 312 ARG cc_start: 0.7913 (tpt170) cc_final: 0.6932 (ttt180) REVERT: W 314 GLN cc_start: 0.7931 (tm-30) cc_final: 0.7550 (tm-30) REVERT: W 335 ARG cc_start: 0.6985 (mtm-85) cc_final: 0.6689 (mtm-85) REVERT: W 357 ILE cc_start: 0.7305 (mt) cc_final: 0.7105 (mm) REVERT: W 373 LYS cc_start: 0.7910 (mmmm) cc_final: 0.7318 (tppt) outliers start: 131 outliers final: 79 residues processed: 1451 average time/residue: 0.4800 time to fit residues: 1050.8706 Evaluate side-chains 1494 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 103 poor density : 1391 time to evaluate : 4.851 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 529 VAL Chi-restraints excluded: chain B residue 536 HIS Chi-restraints excluded: chain B residue 538 MET Chi-restraints excluded: chain B residue 539 HIS Chi-restraints excluded: chain B residue 604 GLU Chi-restraints excluded: chain 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 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 89 THR Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 165 ILE Chi-restraints excluded: chain J residue 226 GLU Chi-restraints excluded: chain J residue 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 87 HIS Chi-restraints excluded: chain L residue 89 THR Chi-restraints excluded: chain L residue 261 LEU 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 87 HIS 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 219 VAL Chi-restraints excluded: chain M residue 237 GLU Chi-restraints excluded: chain M residue 324 THR Chi-restraints excluded: chain M residue 350 SER Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain N residue 110 LEU Chi-restraints excluded: chain N residue 142 LEU Chi-restraints excluded: chain N residue 162 ASN Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 185 LEU Chi-restraints excluded: chain N residue 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 349 LEU Chi-restraints excluded: chain R residue 17 VAL 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 152 VAL Chi-restraints excluded: chain R residue 165 ILE Chi-restraints excluded: chain R residue 205 GLU 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 370 VAL Chi-restraints excluded: chain S residue 30 VAL Chi-restraints excluded: chain S residue 54 VAL Chi-restraints excluded: chain S residue 66 THR 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 269 MET Chi-restraints excluded: chain S residue 281 SER 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 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 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 85 ILE Chi-restraints excluded: chain W residue 151 ILE Chi-restraints excluded: chain W residue 165 ILE Chi-restraints excluded: chain W residue 176 MET Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain W residue 261 LEU Chi-restraints excluded: chain W residue 269 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 355 optimal weight: 2.9990 chunk 140 optimal weight: 5.9990 chunk 104 optimal weight: 10.0000 chunk 238 optimal weight: 0.5980 chunk 321 optimal weight: 0.8980 chunk 292 optimal weight: 0.9990 chunk 354 optimal weight: 0.1980 chunk 111 optimal weight: 0.9980 chunk 258 optimal weight: 3.9990 chunk 291 optimal weight: 1.9990 chunk 243 optimal weight: 1.9990 overall best weight: 0.7382 ------------------------------------------------------------------------------- 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 173 HIS ** N 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 173 HIS ** 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** S 280 ASN U 40 HIS U 115 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3673 r_free = 0.3673 target = 0.120295 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3429 r_free = 0.3429 target = 0.103566 restraints weight = 56804.312| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3479 r_free = 0.3479 target = 0.106944 restraints weight = 26551.137| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3509 r_free = 0.3509 target = 0.109046 restraints weight = 15070.758| |-----------------------------------------------------------------------------| r_work (final): 0.3500 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7327 moved from start: 0.5297 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.078 28924 Z= 0.139 Angle : 0.760 13.220 39240 Z= 0.360 Chirality : 0.047 0.256 4380 Planarity : 0.004 0.066 5032 Dihedral : 6.428 97.591 4016 Min Nonbonded Distance : 1.860 Molprobity Statistics. All-atom Clashscore : 13.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.40 % Favored : 95.60 % Rotamer: Outliers : 4.08 % Allowed : 26.19 % Favored : 69.73 % 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: -0.39 (0.14), residues: 3568 helix: 0.03 (0.13), residues: 1460 sheet: -0.84 (0.23), residues: 472 loop : -0.15 (0.17), residues: 1636 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.085 0.002 TRP R 340 HIS 0.007 0.001 HIS C 539 PHE 0.021 0.001 PHE U 352 TYR 0.036 0.002 TYR R 279 ARG 0.021 0.001 ARG U 39 Details of bonding type rmsd hydrogen bonds : bond 0.03145 ( 1120) hydrogen bonds : angle 5.15171 ( 2940) covalent geometry : bond 0.00318 (28924) covalent geometry : angle 0.76046 (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 1524 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 123 poor density : 1401 time to evaluate : 3.872 Fit side-chains TARDY: cannot create tardy model for: "LYS B 582 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LYS A 582 " (corrupted residue). Skipping it. revert: symmetry clash 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: 0.7750 (ptp) cc_final: 0.7405 (ptp) REVERT: B 606 LEU cc_start: 0.8238 (tp) cc_final: 0.7980 (tp) REVERT: B 612 HIS cc_start: 0.8320 (m-70) cc_final: 0.7883 (m90) REVERT: B 615 GLN cc_start: 0.7435 (mp10) cc_final: 0.6427 (mp10) REVERT: B 619 LEU cc_start: 0.8289 (mt) cc_final: 0.7974 (mt) REVERT: A 543 ARG cc_start: 0.7753 (ttt-90) cc_final: 0.7349 (ttt90) REVERT: A 547 LEU cc_start: 0.7809 (OUTLIER) cc_final: 0.7511 (mp) REVERT: A 566 ARG cc_start: 0.7205 (OUTLIER) cc_final: 0.6942 (pmt-80) REVERT: A 586 LEU cc_start: 0.7977 (OUTLIER) cc_final: 0.7754 (tp) REVERT: A 604 GLU cc_start: 0.7372 (OUTLIER) cc_final: 0.7087 (mp0) REVERT: A 612 HIS cc_start: 0.8359 (m-70) cc_final: 0.8084 (m90) REVERT: A 621 GLU cc_start: 0.7924 (tt0) cc_final: 0.7665 (tt0) REVERT: C 526 LEU cc_start: 0.8346 (mt) cc_final: 0.8125 (mt) REVERT: C 538 MET cc_start: 0.5011 (ppp) cc_final: 0.4789 (ppp) REVERT: C 615 GLN cc_start: 0.7078 (mp10) cc_final: 0.6483 (mp10) REVERT: C 643 LEU cc_start: 0.7586 (mt) cc_final: 0.7293 (mt) REVERT: C 647 LEU cc_start: 0.8174 (mm) cc_final: 0.7860 (mm) REVERT: I 521 LYS cc_start: 0.8024 (pttp) cc_final: 0.7787 (pttp) REVERT: I 538 MET cc_start: 0.5632 (OUTLIER) cc_final: 0.5092 (ppp) REVERT: I 539 HIS cc_start: 0.5960 (OUTLIER) cc_final: 0.5377 (m90) REVERT: I 551 ARG cc_start: 0.7802 (tpt-90) cc_final: 0.7237 (tpt90) REVERT: I 566 ARG cc_start: 0.7323 (OUTLIER) cc_final: 0.7110 (pmt-80) REVERT: I 603 MET cc_start: 0.8173 (tpt) cc_final: 0.7668 (tpt) REVERT: I 615 GLN cc_start: 0.7507 (mp10) cc_final: 0.7214 (mp10) REVERT: I 657 ARG cc_start: 0.7331 (mmm-85) cc_final: 0.6843 (mmm-85) REVERT: J 44 MET cc_start: 0.7314 (mmp) cc_final: 0.7060 (mmm) REVERT: J 78 ASN cc_start: 0.7303 (t0) cc_final: 0.6778 (t0) REVERT: J 92 ASN cc_start: 0.8282 (m110) cc_final: 0.7922 (t0) REVERT: J 117 GLU cc_start: 0.7580 (mt-10) cc_final: 0.7298 (mm-30) REVERT: J 118 LYS cc_start: 0.7905 (tptm) cc_final: 0.7548 (tptm) REVERT: J 121 GLN cc_start: 0.8243 (tm-30) cc_final: 0.7938 (tm-30) REVERT: J 122 ILE cc_start: 0.8683 (tt) cc_final: 0.8279 (tp) REVERT: J 136 ILE cc_start: 0.8734 (mp) cc_final: 0.8401 (mm) REVERT: J 165 ILE cc_start: 0.8518 (OUTLIER) cc_final: 0.8123 (mt) REVERT: J 166 TYR cc_start: 0.8017 (t80) cc_final: 0.7202 (t80) REVERT: J 183 ARG cc_start: 0.7463 (ttm110) cc_final: 0.6739 (tpp80) REVERT: J 187 ASP cc_start: 0.7117 (m-30) cc_final: 0.6691 (m-30) REVERT: J 191 LYS cc_start: 0.8319 (ttpt) cc_final: 0.7892 (ttpt) REVERT: J 199 SER cc_start: 0.8319 (t) cc_final: 0.8011 (p) REVERT: J 207 GLU cc_start: 0.7004 (tp30) cc_final: 0.6637 (tp30) REVERT: J 213 LYS cc_start: 0.8302 (ttpt) cc_final: 0.7909 (ttpt) REVERT: J 221 LEU cc_start: 0.8576 (tp) cc_final: 0.8288 (tt) REVERT: J 222 ASP cc_start: 0.7933 (t0) cc_final: 0.7296 (t0) REVERT: J 225 ASN cc_start: 0.7556 (m-40) cc_final: 0.6903 (m-40) REVERT: J 226 GLU cc_start: 0.7099 (OUTLIER) cc_final: 0.6230 (tm-30) REVERT: J 238 LYS cc_start: 0.8430 (mmmm) cc_final: 0.8078 (mtmm) REVERT: J 253 GLU cc_start: 0.7676 (mp0) cc_final: 0.7256 (mp0) REVERT: J 259 GLU cc_start: 0.7650 (mm-30) cc_final: 0.7132 (mm-30) REVERT: J 263 GLN cc_start: 0.8287 (mp10) cc_final: 0.7571 (mp10) REVERT: J 279 TYR cc_start: 0.8107 (t80) cc_final: 0.7285 (t80) REVERT: J 283 MET cc_start: 0.7277 (mmp) cc_final: 0.6876 (mmm) REVERT: J 284 LYS cc_start: 0.8532 (mttm) cc_final: 0.8042 (mmtt) REVERT: J 289 ILE cc_start: 0.8163 (mp) cc_final: 0.7598 (mp) REVERT: J 290 ARG cc_start: 0.7749 (mtt90) cc_final: 0.7401 (mtt-85) REVERT: J 291 LYS cc_start: 0.8294 (tttm) cc_final: 0.7792 (mmtt) REVERT: J 292 ASP cc_start: 0.7646 (m-30) cc_final: 0.7392 (m-30) REVERT: J 293 LEU cc_start: 0.8275 (mm) cc_final: 0.7996 (tp) REVERT: J 294 TYR cc_start: 0.8087 (m-10) cc_final: 0.7833 (m-80) REVERT: J 313 MET cc_start: 0.7904 (mmm) cc_final: 0.7686 (tpp) REVERT: J 317 ILE cc_start: 0.8589 (tt) cc_final: 0.8369 (tp) REVERT: J 323 SER cc_start: 0.7892 (p) cc_final: 0.7633 (m) REVERT: J 328 LYS cc_start: 0.7548 (mmtt) cc_final: 0.7206 (mmtt) REVERT: J 339 VAL cc_start: 0.8645 (t) cc_final: 0.8252 (m) REVERT: J 346 LEU cc_start: 0.8792 (tp) cc_final: 0.8548 (tp) REVERT: J 353 GLN cc_start: 0.7982 (pp30) cc_final: 0.7631 (pp30) REVERT: J 356 TRP cc_start: 0.7220 (m100) cc_final: 0.6738 (m100) REVERT: L 39 ARG cc_start: 0.7328 (OUTLIER) cc_final: 0.6779 (ptp90) REVERT: L 47 MET cc_start: 0.4662 (tpp) cc_final: 0.4433 (tpp) REVERT: L 61 LYS cc_start: 0.8109 (mtpp) cc_final: 0.7788 (mtpp) REVERT: L 76 ILE cc_start: 0.8590 (mt) cc_final: 0.7992 (mm) REVERT: L 78 ASN cc_start: 0.8309 (t0) cc_final: 0.8087 (t0) REVERT: L 79 TRP cc_start: 0.8667 (m100) cc_final: 0.8220 (m100) REVERT: L 82 MET cc_start: 0.7814 (tpt) cc_final: 0.7415 (tpt) REVERT: L 83 GLU cc_start: 0.7940 (mt-10) cc_final: 0.7480 (mt-10) REVERT: L 88 HIS cc_start: 0.8498 (t70) cc_final: 0.8034 (t-90) REVERT: L 91 TYR cc_start: 0.7908 (m-80) cc_final: 0.7560 (m-80) REVERT: L 92 ASN cc_start: 0.7617 (m110) cc_final: 0.7147 (m110) REVERT: L 100 GLU cc_start: 0.7899 (mp0) cc_final: 0.7440 (mp0) REVERT: L 107 GLU cc_start: 0.7636 (pp20) cc_final: 0.7110 (tm-30) REVERT: L 113 LYS cc_start: 0.8299 (mttm) cc_final: 0.8055 (mmmm) REVERT: L 119 MET cc_start: 0.7616 (ttm) cc_final: 0.7264 (ttp) REVERT: L 162 ASN cc_start: 0.7405 (m-40) cc_final: 0.6996 (m-40) REVERT: L 166 TYR cc_start: 0.7484 (t80) cc_final: 0.6793 (t80) REVERT: L 167 GLU cc_start: 0.7226 (mp0) cc_final: 0.5998 (mp0) REVERT: L 176 MET cc_start: 0.6648 (mtp) cc_final: 0.6184 (mtp) REVERT: L 191 LYS cc_start: 0.8406 (mtpt) cc_final: 0.8152 (ttmm) REVERT: L 192 ILE cc_start: 0.8617 (pt) cc_final: 0.8230 (tp) REVERT: L 211 ASP cc_start: 0.7792 (m-30) cc_final: 0.7338 (m-30) REVERT: L 222 ASP cc_start: 0.7870 (t0) cc_final: 0.7581 (t0) REVERT: L 227 MET cc_start: 0.8131 (mmm) cc_final: 0.7730 (mmm) REVERT: L 236 LEU cc_start: 0.7396 (tp) cc_final: 0.6928 (tp) REVERT: L 247 VAL cc_start: 0.8378 (OUTLIER) cc_final: 0.8167 (t) REVERT: L 263 GLN cc_start: 0.8187 (mp10) cc_final: 0.7629 (mp10) REVERT: L 266 PHE cc_start: 0.8653 (m-80) cc_final: 0.8400 (m-80) REVERT: L 280 ASN cc_start: 0.8289 (m-40) cc_final: 0.7648 (m110) REVERT: L 287 ILE cc_start: 0.8234 (tt) cc_final: 0.7976 (mt) REVERT: L 289 ILE cc_start: 0.8528 (mt) cc_final: 0.8121 (pt) REVERT: L 291 LYS cc_start: 0.8671 (tttm) cc_final: 0.8342 (tptm) REVERT: L 314 GLN cc_start: 0.8230 (tt0) cc_final: 0.7818 (tt0) REVERT: L 316 GLU cc_start: 0.7468 (tp30) cc_final: 0.7250 (tp30) REVERT: L 318 THR cc_start: 0.8445 (m) cc_final: 0.8239 (p) REVERT: L 328 LYS cc_start: 0.8026 (mmtt) cc_final: 0.7465 (mmtt) REVERT: L 335 ARG cc_start: 0.8234 (mtm-85) cc_final: 0.7963 (ptp90) REVERT: L 337 TYR cc_start: 0.7924 (m-10) cc_final: 0.7623 (m-10) REVERT: L 340 TRP cc_start: 0.8065 (t60) cc_final: 0.7600 (t60) REVERT: L 359 LYS cc_start: 0.8260 (ttmm) cc_final: 0.7895 (ttmm) REVERT: L 368 SER cc_start: 0.8729 (p) cc_final: 0.8094 (t) REVERT: M 17 VAL cc_start: 0.8798 (OUTLIER) cc_final: 0.8516 (p) REVERT: M 24 ASP cc_start: 0.7115 (t0) cc_final: 0.6561 (t0) REVERT: M 37 ARG cc_start: 0.8186 (mmt90) cc_final: 0.7681 (mpt180) REVERT: M 50 LYS cc_start: 0.8114 (tptt) cc_final: 0.7798 (tptt) REVERT: M 54 VAL cc_start: 0.8506 (m) cc_final: 0.8130 (p) REVERT: M 62 ARG cc_start: 0.8251 (ttp-110) cc_final: 0.8037 (ptp-170) REVERT: M 66 THR cc_start: 0.8300 (OUTLIER) cc_final: 0.8091 (t) REVERT: M 68 LYS cc_start: 0.8073 (ptpp) cc_final: 0.7821 (ptpp) REVERT: M 78 ASN cc_start: 0.8171 (p0) cc_final: 0.7615 (p0) REVERT: M 79 TRP cc_start: 0.7945 (m100) cc_final: 0.7227 (m100) REVERT: M 81 ASP cc_start: 0.7481 (m-30) cc_final: 0.6827 (m-30) REVERT: M 82 MET cc_start: 0.7712 (tpt) cc_final: 0.7321 (tpp) REVERT: M 85 ILE cc_start: 0.8765 (tt) cc_final: 0.8404 (tp) REVERT: M 100 GLU cc_start: 0.6576 (tm-30) cc_final: 0.6190 (tm-30) REVERT: M 101 HIS cc_start: 0.7853 (m90) cc_final: 0.7487 (m170) REVERT: M 105 LEU cc_start: 0.8356 (mt) cc_final: 0.8015 (mm) REVERT: M 122 ILE cc_start: 0.8236 (tt) cc_final: 0.8020 (tt) REVERT: M 125 GLU cc_start: 0.6950 (mp0) cc_final: 0.6639 (mp0) REVERT: M 128 ASN cc_start: 0.7386 (m-40) cc_final: 0.6555 (p0) REVERT: M 148 THR cc_start: 0.7764 (m) cc_final: 0.7467 (t) REVERT: M 165 ILE cc_start: 0.7917 (pt) cc_final: 0.7641 (pt) REVERT: M 187 ASP cc_start: 0.7678 (m-30) cc_final: 0.7458 (m-30) REVERT: M 198 TYR cc_start: 0.7984 (m-80) cc_final: 0.7718 (m-80) REVERT: M 199 SER cc_start: 0.8729 (t) cc_final: 0.8429 (p) REVERT: M 207 GLU cc_start: 0.7877 (tp30) cc_final: 0.6002 (tp30) REVERT: M 224 GLU cc_start: 0.7712 (mm-30) cc_final: 0.7401 (mm-30) REVERT: M 226 GLU cc_start: 0.7607 (mm-30) cc_final: 0.6981 (tp30) REVERT: M 227 MET cc_start: 0.7777 (tpt) cc_final: 0.7501 (tpt) REVERT: M 280 ASN cc_start: 0.7613 (m110) cc_final: 0.7309 (m110) REVERT: M 283 MET cc_start: 0.7673 (mmm) cc_final: 0.7188 (mmm) REVERT: M 284 LYS cc_start: 0.8271 (mttm) cc_final: 0.7930 (ttmt) REVERT: M 288 ASP cc_start: 0.7419 (t0) cc_final: 0.7028 (t0) REVERT: M 290 ARG cc_start: 0.7993 (mtt180) cc_final: 0.7350 (mtt90) REVERT: M 293 LEU cc_start: 0.8514 (mt) cc_final: 0.8141 (mt) REVERT: M 328 LYS cc_start: 0.7884 (mmtt) cc_final: 0.7616 (mmtm) REVERT: M 346 LEU cc_start: 0.8483 (tp) cc_final: 0.8033 (tt) REVERT: M 352 PHE cc_start: 0.7059 (t80) cc_final: 0.6734 (t80) REVERT: M 356 TRP cc_start: 0.7318 (m100) cc_final: 0.7114 (m100) REVERT: N 9 VAL cc_start: 0.7930 (m) cc_final: 0.7689 (p) REVERT: N 28 ARG cc_start: 0.7651 (tpp80) cc_final: 0.7047 (tpp80) REVERT: N 31 PHE cc_start: 0.7768 (p90) cc_final: 0.7410 (p90) REVERT: N 34 ILE cc_start: 0.8418 (mt) cc_final: 0.8135 (tp) REVERT: N 66 THR cc_start: 0.8008 (OUTLIER) cc_final: 0.7699 (p) REVERT: N 69 TYR cc_start: 0.8668 (m-80) cc_final: 0.8190 (m-80) REVERT: N 78 ASN cc_start: 0.8114 (t0) cc_final: 0.7819 (t0) REVERT: N 88 HIS cc_start: 0.8372 (t70) cc_final: 0.8125 (t70) REVERT: N 92 ASN cc_start: 0.6847 (m110) cc_final: 0.6643 (m110) REVERT: N 93 GLU cc_start: 0.7194 (pt0) cc_final: 0.6659 (pt0) REVERT: N 95 ARG cc_start: 0.7616 (mtt90) cc_final: 0.7283 (ptp90) REVERT: N 105 LEU cc_start: 0.8473 (mt) cc_final: 0.7972 (mt) REVERT: N 107 GLU cc_start: 0.7036 (pt0) cc_final: 0.6502 (pt0) REVERT: N 111 ASN cc_start: 0.7868 (p0) cc_final: 0.7472 (p0) REVERT: N 116 ARG cc_start: 0.7852 (ttm110) cc_final: 0.7492 (mtm-85) REVERT: N 117 GLU cc_start: 0.8010 (mt-10) cc_final: 0.7542 (mt-10) REVERT: N 118 LYS cc_start: 0.8292 (tptm) cc_final: 0.7297 (tptm) REVERT: N 121 GLN cc_start: 0.7691 (tm-30) cc_final: 0.7233 (tm-30) REVERT: N 123 MET cc_start: 0.7746 (tpt) cc_final: 0.7389 (tpt) REVERT: N 153 LEU cc_start: 0.8575 (tt) cc_final: 0.8344 (tt) REVERT: N 155 SER cc_start: 0.7943 (t) cc_final: 0.7541 (t) REVERT: N 167 GLU cc_start: 0.7401 (pt0) cc_final: 0.6930 (pt0) REVERT: N 169 TYR cc_start: 0.7143 (m-80) cc_final: 0.6836 (m-80) REVERT: N 175 ILE cc_start: 0.8859 (mt) cc_final: 0.8437 (tt) REVERT: N 183 ARG cc_start: 0.7479 (mmm-85) cc_final: 0.7251 (mmm-85) REVERT: N 191 LYS cc_start: 0.8327 (mtpt) cc_final: 0.7537 (mtpt) REVERT: N 195 GLU cc_start: 0.7397 (mm-30) cc_final: 0.7047 (mm-30) REVERT: N 205 GLU cc_start: 0.6793 (OUTLIER) cc_final: 0.6568 (mp0) REVERT: N 206 ARG cc_start: 0.7778 (ttm-80) cc_final: 0.7461 (ttp80) REVERT: N 207 GLU cc_start: 0.7389 (tp30) cc_final: 0.6597 (tp30) REVERT: N 211 ASP cc_start: 0.7560 (m-30) cc_final: 0.6446 (m-30) REVERT: N 213 LYS cc_start: 0.8597 (ttpt) cc_final: 0.8222 (ttpt) REVERT: N 225 ASN cc_start: 0.8685 (t0) cc_final: 0.8335 (t0) REVERT: N 226 GLU cc_start: 0.7468 (OUTLIER) cc_final: 0.6829 (tm-30) REVERT: N 229 THR cc_start: 0.8317 (m) cc_final: 0.8062 (p) REVERT: N 253 GLU cc_start: 0.7548 (mp0) cc_final: 0.7316 (mp0) REVERT: N 263 GLN cc_start: 0.7978 (mp10) cc_final: 0.6968 (mt0) REVERT: N 266 PHE cc_start: 0.8106 (m-10) cc_final: 0.7677 (m-10) REVERT: N 275 HIS cc_start: 0.8167 (p90) cc_final: 0.7945 (p90) REVERT: N 276 GLU cc_start: 0.7628 (tt0) cc_final: 0.7214 (tt0) REVERT: N 292 ASP cc_start: 0.8124 (m-30) cc_final: 0.7440 (m-30) REVERT: N 296 ASN cc_start: 0.8271 (m-40) cc_final: 0.8015 (m110) REVERT: N 305 MET cc_start: 0.8206 (mmm) cc_final: 0.7771 (mmm) REVERT: N 316 GLU cc_start: 0.7877 (tp30) cc_final: 0.6751 (tp30) REVERT: N 334 GLU cc_start: 0.8077 (mp0) cc_final: 0.7566 (mp0) REVERT: N 338 SER cc_start: 0.8235 (p) cc_final: 0.7829 (m) REVERT: N 345 ILE cc_start: 0.8822 (tt) cc_final: 0.8578 (tt) REVERT: N 346 LEU cc_start: 0.8568 (tp) cc_final: 0.8235 (tt) REVERT: N 349 LEU cc_start: 0.8381 (OUTLIER) cc_final: 0.7965 (mt) REVERT: N 361 GLU cc_start: 0.7918 (pt0) cc_final: 0.7545 (pt0) REVERT: R 11 ASP cc_start: 0.7466 (t0) cc_final: 0.7186 (t0) REVERT: R 50 LYS cc_start: 0.8376 (tptt) cc_final: 0.7856 (tptp) REVERT: R 62 ARG cc_start: 0.8205 (ptt180) cc_final: 0.7971 (ptt-90) REVERT: R 69 TYR cc_start: 0.7684 (m-80) cc_final: 0.7097 (m-80) REVERT: R 92 ASN cc_start: 0.7939 (m110) cc_final: 0.7478 (m110) REVERT: R 113 LYS cc_start: 0.8606 (mtmm) cc_final: 0.8307 (mtmm) REVERT: R 115 ASN cc_start: 0.7958 (t0) cc_final: 0.7600 (t0) REVERT: R 116 ARG cc_start: 0.7533 (ttm110) cc_final: 0.7273 (mtm110) REVERT: R 136 ILE cc_start: 0.8556 (mp) cc_final: 0.8167 (mt) REVERT: R 176 MET cc_start: 0.6680 (mtp) cc_final: 0.6344 (mtp) REVERT: R 189 LEU cc_start: 0.8580 (tt) cc_final: 0.8170 (tp) REVERT: R 191 LYS cc_start: 0.8499 (mtpt) cc_final: 0.8257 (mtpt) REVERT: R 193 LEU cc_start: 0.8535 (mt) cc_final: 0.8259 (mm) REVERT: R 198 TYR cc_start: 0.7791 (m-80) cc_final: 0.7371 (m-80) REVERT: R 210 ARG cc_start: 0.8466 (ttp-110) cc_final: 0.7599 (ttp80) REVERT: R 223 PHE cc_start: 0.8076 (t80) cc_final: 0.7365 (t80) REVERT: R 224 GLU cc_start: 0.7693 (mm-30) cc_final: 0.7208 (mm-30) REVERT: R 225 ASN cc_start: 0.8695 (t0) cc_final: 0.8472 (t0) REVERT: R 226 GLU cc_start: 0.7652 (tm-30) cc_final: 0.7194 (tm-30) REVERT: R 238 LYS cc_start: 0.8258 (mtmt) cc_final: 0.8024 (mtmt) REVERT: R 240 TYR cc_start: 0.7402 (t80) cc_final: 0.6900 (t80) REVERT: R 241 GLU cc_start: 0.7516 (pm20) cc_final: 0.7095 (pm20) REVERT: R 255 PHE cc_start: 0.6559 (p90) cc_final: 0.5896 (p90) REVERT: R 265 SER cc_start: 0.8426 (p) cc_final: 0.8195 (p) REVERT: R 292 ASP cc_start: 0.7783 (m-30) cc_final: 0.7481 (m-30) REVERT: R 297 ASN cc_start: 0.7072 (m-40) cc_final: 0.6472 (m-40) REVERT: R 315 LYS cc_start: 0.8582 (tmmt) cc_final: 0.8350 (ptmm) REVERT: R 326 LYS cc_start: 0.7716 (ptpp) cc_final: 0.7371 (ptpp) REVERT: R 328 LYS cc_start: 0.8424 (mmtt) cc_final: 0.7982 (mmtt) REVERT: R 330 ILE cc_start: 0.8392 (mt) cc_final: 0.8024 (tt) REVERT: R 349 LEU cc_start: 0.8961 (OUTLIER) cc_final: 0.8470 (mp) REVERT: R 353 GLN cc_start: 0.7504 (mp10) cc_final: 0.7006 (mp10) REVERT: R 361 GLU cc_start: 0.7904 (pt0) cc_final: 0.7633 (pt0) REVERT: R 372 ARG cc_start: 0.7810 (ptp90) cc_final: 0.7350 (mtm-85) REVERT: S 18 LYS cc_start: 0.7894 (mtmm) cc_final: 0.7386 (mtmm) REVERT: S 24 ASP cc_start: 0.7170 (t0) cc_final: 0.6698 (t0) REVERT: S 30 VAL cc_start: 0.8306 (OUTLIER) cc_final: 0.8026 (p) REVERT: S 33 SER cc_start: 0.8521 (t) cc_final: 0.8077 (p) REVERT: S 75 ILE cc_start: 0.8392 (mp) cc_final: 0.7933 (tp) REVERT: S 78 ASN cc_start: 0.7683 (t0) cc_final: 0.6858 (t0) REVERT: S 81 ASP cc_start: 0.7601 (m-30) cc_final: 0.7043 (m-30) REVERT: S 83 GLU cc_start: 0.7978 (mt-10) cc_final: 0.7427 (mt-10) REVERT: S 85 ILE cc_start: 0.8767 (tt) cc_final: 0.8196 (pt) REVERT: S 91 TYR cc_start: 0.8185 (m-80) cc_final: 0.7690 (m-80) REVERT: S 99 GLU cc_start: 0.7243 (mp0) cc_final: 0.6923 (mp0) REVERT: S 107 GLU cc_start: 0.7235 (pt0) cc_final: 0.6869 (pt0) REVERT: S 109 PRO cc_start: 0.8427 (Cg_endo) cc_final: 0.8143 (Cg_exo) REVERT: S 113 LYS cc_start: 0.8133 (mttm) cc_final: 0.7515 (mttm) REVERT: S 125 GLU cc_start: 0.6882 (mp0) cc_final: 0.6103 (mp0) REVERT: S 126 THR cc_start: 0.8618 (m) cc_final: 0.8242 (p) REVERT: S 140 LEU cc_start: 0.8625 (mt) cc_final: 0.8394 (mt) REVERT: S 143 TYR cc_start: 0.8069 (m-80) cc_final: 0.7771 (m-80) REVERT: S 151 ILE cc_start: 0.8246 (OUTLIER) cc_final: 0.8011 (pt) REVERT: S 169 TYR cc_start: 0.7719 (m-80) cc_final: 0.7215 (m-80) REVERT: S 177 ARG cc_start: 0.7781 (ttt180) cc_final: 0.7577 (ttt180) REVERT: S 184 ASP cc_start: 0.7543 (m-30) cc_final: 0.7321 (m-30) REVERT: S 188 TYR cc_start: 0.8207 (t80) cc_final: 0.7983 (t80) REVERT: S 195 GLU cc_start: 0.7232 (mm-30) cc_final: 0.6713 (mm-30) REVERT: S 196 ARG cc_start: 0.7707 (mtt180) cc_final: 0.7381 (mtt180) REVERT: S 207 GLU cc_start: 0.6894 (tp30) cc_final: 0.6367 (tp30) REVERT: S 210 ARG cc_start: 0.7927 (ttp80) cc_final: 0.7650 (ttp80) REVERT: S 214 GLU cc_start: 0.7812 (pt0) cc_final: 0.7385 (pt0) REVERT: S 225 ASN cc_start: 0.8397 (t0) cc_final: 0.7955 (t0) REVERT: S 255 PHE cc_start: 0.8213 (p90) cc_final: 0.7349 (p90) REVERT: S 263 GLN cc_start: 0.8203 (mm-40) cc_final: 0.7801 (mt0) REVERT: S 279 TYR cc_start: 0.8088 (t80) cc_final: 0.7885 (t80) REVERT: S 284 LYS cc_start: 0.8314 (ttmm) cc_final: 0.7947 (ttmm) REVERT: S 286 ASP cc_start: 0.6953 (m-30) cc_final: 0.6620 (m-30) REVERT: S 288 ASP cc_start: 0.7196 (t0) cc_final: 0.6804 (t0) REVERT: S 290 ARG cc_start: 0.8443 (mtt-85) cc_final: 0.8003 (mmt90) REVERT: S 292 ASP cc_start: 0.7648 (m-30) cc_final: 0.7305 (m-30) REVERT: S 296 ASN cc_start: 0.8318 (m-40) cc_final: 0.8059 (m-40) REVERT: S 297 ASN cc_start: 0.7404 (m-40) cc_final: 0.7019 (m-40) REVERT: S 313 MET cc_start: 0.8055 (tpp) cc_final: 0.7842 (mmm) REVERT: S 337 TYR cc_start: 0.7065 (m-10) cc_final: 0.6594 (m-80) REVERT: S 346 LEU cc_start: 0.8546 (tp) cc_final: 0.7996 (tt) REVERT: S 349 LEU cc_start: 0.8564 (OUTLIER) cc_final: 0.8289 (mt) REVERT: S 360 GLN cc_start: 0.7387 (pp30) cc_final: 0.7108 (pp30) REVERT: S 362 TYR cc_start: 0.7770 (t80) cc_final: 0.7332 (t80) REVERT: U 12 ASN cc_start: 0.7887 (m-40) cc_final: 0.7565 (m-40) REVERT: U 28 ARG cc_start: 0.7670 (tpp80) cc_final: 0.7286 (tpp80) REVERT: U 51 ASP cc_start: 0.8144 (p0) cc_final: 0.7874 (p0) REVERT: U 62 ARG cc_start: 0.8031 (ptt180) cc_final: 0.7653 (ptp90) REVERT: U 68 LYS cc_start: 0.7817 (ptpp) cc_final: 0.7151 (ttpp) REVERT: U 78 ASN cc_start: 0.6525 (t0) cc_final: 0.5509 (t0) REVERT: U 81 ASP cc_start: 0.7256 (m-30) cc_final: 0.6779 (m-30) REVERT: U 84 LYS cc_start: 0.8511 (ttmm) cc_final: 0.8240 (ttmm) REVERT: U 113 LYS cc_start: 0.8193 (mttm) cc_final: 0.7841 (mttt) REVERT: U 117 GLU cc_start: 0.7674 (mt-10) cc_final: 0.7353 (mt-10) REVERT: U 118 LYS cc_start: 0.8062 (tptm) cc_final: 0.7265 (tptm) REVERT: U 122 ILE cc_start: 0.8469 (tt) cc_final: 0.8195 (tt) REVERT: U 143 TYR cc_start: 0.8106 (m-80) cc_final: 0.7362 (m-80) REVERT: U 176 MET cc_start: 0.6819 (mtp) cc_final: 0.6496 (mtp) REVERT: U 184 ASP cc_start: 0.7823 (m-30) cc_final: 0.7551 (m-30) REVERT: U 191 LYS cc_start: 0.8575 (mtpt) cc_final: 0.8227 (tttp) REVERT: U 227 MET cc_start: 0.7555 (tmm) cc_final: 0.5499 (tmm) REVERT: U 240 TYR cc_start: 0.8105 (t80) cc_final: 0.7774 (t80) REVERT: U 250 ILE cc_start: 0.8194 (tt) cc_final: 0.7863 (pt) REVERT: U 259 GLU cc_start: 0.8116 (OUTLIER) cc_final: 0.7286 (tp30) REVERT: U 265 SER cc_start: 0.8502 (p) cc_final: 0.8218 (p) REVERT: U 276 GLU cc_start: 0.7456 (tt0) cc_final: 0.7243 (tt0) REVERT: U 277 THR cc_start: 0.7652 (p) cc_final: 0.6689 (m) REVERT: U 284 LYS cc_start: 0.7978 (mttm) cc_final: 0.7673 (mttm) REVERT: U 289 ILE cc_start: 0.8145 (mp) cc_final: 0.7870 (mm) REVERT: U 309 ILE cc_start: 0.8480 (tp) cc_final: 0.8207 (tt) REVERT: U 315 LYS cc_start: 0.7856 (tmmt) cc_final: 0.7348 (tmmt) REVERT: U 318 THR cc_start: 0.8383 (m) cc_final: 0.8033 (p) REVERT: U 335 ARG cc_start: 0.7758 (mtm-85) cc_final: 0.7009 (mtm-85) REVERT: U 349 LEU cc_start: 0.8412 (OUTLIER) cc_final: 0.8149 (mp) REVERT: U 359 LYS cc_start: 0.8121 (ttmm) cc_final: 0.7699 (ttmm) REVERT: U 360 GLN cc_start: 0.7735 (tp40) cc_final: 0.7533 (tp-100) REVERT: U 367 PRO cc_start: 0.8712 (Cg_exo) cc_final: 0.8502 (Cg_endo) REVERT: W 12 ASN cc_start: 0.7680 (t0) cc_final: 0.7391 (t0) REVERT: W 34 ILE cc_start: 0.7800 (mt) cc_final: 0.7193 (tp) REVERT: W 68 LYS cc_start: 0.8391 (mtmm) cc_final: 0.7996 (mtpp) REVERT: W 69 TYR cc_start: 0.8118 (m-80) cc_final: 0.7671 (m-80) REVERT: W 83 GLU cc_start: 0.7427 (mt-10) cc_final: 0.7168 (mt-10) REVERT: W 85 ILE cc_start: 0.8657 (OUTLIER) cc_final: 0.8196 (tp) REVERT: W 118 LYS cc_start: 0.8428 (tptm) cc_final: 0.7559 (tptm) REVERT: W 163 VAL cc_start: 0.8532 (t) cc_final: 0.8296 (m) REVERT: W 176 MET cc_start: 0.6608 (mtt) cc_final: 0.5816 (mtt) REVERT: W 191 LYS cc_start: 0.8550 (mtpt) cc_final: 0.7848 (mtpt) REVERT: W 196 ARG cc_start: 0.7594 (ttm170) cc_final: 0.7260 (ttm170) REVERT: W 207 GLU cc_start: 0.7583 (mm-30) cc_final: 0.7216 (mm-30) REVERT: W 208 ILE cc_start: 0.8712 (pt) cc_final: 0.8282 (tp) REVERT: W 210 ARG cc_start: 0.8287 (ttp80) cc_final: 0.7939 (tmm-80) REVERT: W 215 LYS cc_start: 0.8143 (mmtt) cc_final: 0.7561 (mmtt) REVERT: W 216 LEU cc_start: 0.8867 (mm) cc_final: 0.8649 (mp) REVERT: W 223 PHE cc_start: 0.8523 (t80) cc_final: 0.8149 (t80) REVERT: W 252 ASN cc_start: 0.8848 (p0) cc_final: 0.8156 (p0) REVERT: W 253 GLU cc_start: 0.7937 (mp0) cc_final: 0.7279 (mp0) REVERT: W 260 THR cc_start: 0.8561 (m) cc_final: 0.8217 (t) REVERT: W 261 LEU cc_start: 0.8891 (OUTLIER) cc_final: 0.8539 (mm) REVERT: W 276 GLU cc_start: 0.7908 (tt0) cc_final: 0.7479 (tt0) REVERT: W 280 ASN cc_start: 0.8413 (m-40) cc_final: 0.8163 (m110) REVERT: W 281 SER cc_start: 0.8243 (t) cc_final: 0.7484 (m) REVERT: W 283 MET cc_start: 0.7562 (mmm) cc_final: 0.7040 (mmm) REVERT: W 284 LYS cc_start: 0.8204 (mttm) cc_final: 0.7797 (mttm) REVERT: W 290 ARG cc_start: 0.8200 (mtt90) cc_final: 0.7683 (mmt90) REVERT: W 299 MET cc_start: 0.6979 (mmm) cc_final: 0.6691 (mmm) REVERT: W 357 ILE cc_start: 0.7432 (mt) cc_final: 0.7225 (mm) REVERT: W 373 LYS cc_start: 0.7877 (mmmm) cc_final: 0.7237 (tppt) outliers start: 123 outliers final: 78 residues processed: 1447 average time/residue: 0.4898 time to fit residues: 1071.8561 Evaluate side-chains 1497 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 103 poor density : 1394 time to evaluate : 2.928 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 529 VAL Chi-restraints excluded: chain B residue 536 HIS Chi-restraints excluded: chain B residue 538 MET Chi-restraints excluded: chain B residue 539 HIS Chi-restraints excluded: chain B residue 604 GLU Chi-restraints excluded: chain 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 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 89 THR Chi-restraints excluded: chain J residue 165 ILE Chi-restraints excluded: chain J residue 226 GLU Chi-restraints excluded: chain J residue 299 MET Chi-restraints excluded: chain J residue 324 THR Chi-restraints excluded: chain L residue 8 LEU Chi-restraints excluded: chain L residue 17 VAL Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 72 GLU Chi-restraints excluded: chain L residue 87 HIS Chi-restraints excluded: chain L residue 89 THR Chi-restraints excluded: chain L residue 247 VAL Chi-restraints excluded: chain L residue 261 LEU 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 119 MET Chi-restraints excluded: chain M residue 142 LEU 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 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 134 VAL Chi-restraints excluded: chain N residue 142 LEU Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 185 LEU Chi-restraints excluded: chain N residue 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 349 LEU Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 107 GLU Chi-restraints excluded: chain R residue 124 PHE Chi-restraints excluded: chain R residue 142 LEU Chi-restraints excluded: chain R residue 165 ILE Chi-restraints excluded: chain R residue 205 GLU 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 349 LEU Chi-restraints excluded: chain R residue 370 VAL Chi-restraints excluded: chain S residue 30 VAL Chi-restraints excluded: chain S residue 54 VAL Chi-restraints excluded: chain S residue 66 THR 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 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 34 ILE Chi-restraints excluded: chain U residue 107 GLU Chi-restraints excluded: chain U residue 115 ASN Chi-restraints excluded: chain U residue 159 VAL Chi-restraints excluded: chain U residue 202 THR Chi-restraints excluded: chain U residue 259 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 85 ILE Chi-restraints excluded: chain W residue 107 GLU Chi-restraints excluded: chain W residue 151 ILE Chi-restraints excluded: chain W residue 165 ILE Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain W residue 261 LEU Chi-restraints excluded: chain W residue 269 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 206 optimal weight: 3.9990 chunk 309 optimal weight: 2.9990 chunk 61 optimal weight: 7.9990 chunk 231 optimal weight: 0.8980 chunk 14 optimal weight: 0.0870 chunk 204 optimal weight: 6.9990 chunk 81 optimal weight: 5.9990 chunk 358 optimal weight: 6.9990 chunk 60 optimal weight: 2.9990 chunk 337 optimal weight: 4.9990 chunk 197 optimal weight: 4.9990 overall best weight: 2.1964 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 536 HIS A 615 GLN C 539 HIS I 522 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 137 GLN ** L 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 88 HIS M 173 HIS ** N 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 128 ASN R 173 HIS ** 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 87 HIS U 115 ASN W 101 HIS W 280 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3619 r_free = 0.3619 target = 0.116904 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3373 r_free = 0.3373 target = 0.100144 restraints weight = 56475.672| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.3423 r_free = 0.3423 target = 0.103455 restraints weight = 26415.913| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3453 r_free = 0.3453 target = 0.105522 restraints weight = 14998.397| |-----------------------------------------------------------------------------| r_work (final): 0.3445 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7397 moved from start: 0.5536 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.166 28924 Z= 0.283 Angle : 0.869 15.350 39240 Z= 0.425 Chirality : 0.053 0.245 4380 Planarity : 0.005 0.087 5032 Dihedral : 7.105 120.678 4016 Min Nonbonded Distance : 1.807 Molprobity Statistics. All-atom Clashscore : 16.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.55 % Favored : 94.45 % Rotamer: Outliers : 4.38 % Allowed : 26.46 % Favored : 69.16 % 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: -0.43 (0.13), residues: 1492 sheet: -1.36 (0.21), residues: 568 loop : -0.13 (0.17), residues: 1508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.093 0.002 TRP R 340 HIS 0.012 0.001 HIS U 275 PHE 0.031 0.002 PHE L 31 TYR 0.040 0.002 TYR R 279 ARG 0.019 0.001 ARG A 628 Details of bonding type rmsd hydrogen bonds : bond 0.03908 ( 1120) hydrogen bonds : angle 5.59192 ( 2940) covalent geometry : bond 0.00587 (28924) covalent geometry : angle 0.86909 (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 1556 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 132 poor density : 1424 time to evaluate : 3.256 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LYS A 582 " (corrupted residue). Skipping it. revert: symmetry clash 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: 0.7801 (ptp) cc_final: 0.7488 (ptp) REVERT: B 615 GLN cc_start: 0.7624 (mp10) cc_final: 0.6598 (mp10) REVERT: B 619 LEU cc_start: 0.8500 (mt) cc_final: 0.8195 (mt) REVERT: B 643 LEU cc_start: 0.7726 (mt) cc_final: 0.7362 (mt) REVERT: A 543 ARG cc_start: 0.7836 (ttt-90) cc_final: 0.7475 (ttt90) REVERT: A 547 LEU cc_start: 0.7933 (OUTLIER) cc_final: 0.7617 (mp) REVERT: A 566 ARG cc_start: 0.7262 (OUTLIER) cc_final: 0.6964 (pmt-80) REVERT: A 579 ASP cc_start: 0.7704 (p0) cc_final: 0.7478 (p0) REVERT: A 586 LEU cc_start: 0.8006 (OUTLIER) cc_final: 0.7757 (tp) REVERT: A 604 GLU cc_start: 0.7465 (OUTLIER) cc_final: 0.7213 (mp0) REVERT: A 650 LEU cc_start: 0.7968 (mt) cc_final: 0.7716 (mt) REVERT: C 521 LYS cc_start: 0.7132 (pttp) cc_final: 0.6827 (pttp) REVERT: C 526 LEU cc_start: 0.8369 (mt) cc_final: 0.8147 (mt) REVERT: C 538 MET cc_start: 0.5111 (ppp) cc_final: 0.4873 (ppp) REVERT: C 615 GLN cc_start: 0.7076 (mp10) cc_final: 0.6457 (mp10) REVERT: C 643 LEU cc_start: 0.7823 (mt) cc_final: 0.7553 (mt) REVERT: C 647 LEU cc_start: 0.8161 (mm) cc_final: 0.7849 (mm) REVERT: I 521 LYS cc_start: 0.8148 (pttp) cc_final: 0.7875 (pttp) REVERT: I 538 MET cc_start: 0.5782 (OUTLIER) cc_final: 0.5234 (ppp) REVERT: I 539 HIS cc_start: 0.6058 (OUTLIER) cc_final: 0.5444 (m90) REVERT: I 603 MET cc_start: 0.8259 (tpt) cc_final: 0.7720 (tpt) REVERT: I 615 GLN cc_start: 0.7558 (mp10) cc_final: 0.7305 (mp10) REVERT: J 33 SER cc_start: 0.8557 (t) cc_final: 0.8221 (m) REVERT: J 44 MET cc_start: 0.7293 (mmp) cc_final: 0.7002 (mmm) REVERT: J 68 LYS cc_start: 0.7876 (ptpp) cc_final: 0.7392 (ptpp) REVERT: J 78 ASN cc_start: 0.7520 (t0) cc_final: 0.6972 (t0) REVERT: J 79 TRP cc_start: 0.7856 (m100) cc_final: 0.7290 (m100) REVERT: J 92 ASN cc_start: 0.8369 (m110) cc_final: 0.7967 (t0) REVERT: J 107 GLU cc_start: 0.7638 (pt0) cc_final: 0.7323 (pt0) REVERT: J 117 GLU cc_start: 0.7658 (mt-10) cc_final: 0.7190 (mm-30) REVERT: J 118 LYS cc_start: 0.8180 (tptm) cc_final: 0.7649 (tptm) REVERT: J 122 ILE cc_start: 0.8680 (OUTLIER) cc_final: 0.8238 (tp) REVERT: J 134 VAL cc_start: 0.8779 (t) cc_final: 0.8172 (p) REVERT: J 136 ILE cc_start: 0.8813 (mp) cc_final: 0.8428 (tp) REVERT: J 143 TYR cc_start: 0.7633 (m-80) cc_final: 0.7361 (m-80) REVERT: J 183 ARG cc_start: 0.7499 (ttm110) cc_final: 0.6831 (tpp80) REVERT: J 187 ASP cc_start: 0.7253 (m-30) cc_final: 0.6841 (m-30) REVERT: J 191 LYS cc_start: 0.8354 (ttpt) cc_final: 0.7932 (ttpt) REVERT: J 199 SER cc_start: 0.8369 (t) cc_final: 0.8029 (p) REVERT: J 207 GLU cc_start: 0.6958 (tp30) cc_final: 0.6592 (tp30) REVERT: J 213 LYS cc_start: 0.8281 (ttpt) cc_final: 0.7967 (ttpt) REVERT: J 215 LYS cc_start: 0.8422 (mmtt) cc_final: 0.8129 (mtpp) REVERT: J 221 LEU cc_start: 0.8620 (tp) cc_final: 0.8253 (tt) REVERT: J 226 GLU cc_start: 0.7147 (OUTLIER) cc_final: 0.6272 (tm-30) REVERT: J 238 LYS cc_start: 0.8458 (mmmm) cc_final: 0.7869 (mtmm) REVERT: J 254 ARG cc_start: 0.8212 (ttp-170) cc_final: 0.7559 (ptm160) REVERT: J 259 GLU cc_start: 0.7685 (mm-30) cc_final: 0.7153 (mm-30) REVERT: J 263 GLN cc_start: 0.8248 (mp10) cc_final: 0.7487 (mp10) REVERT: J 279 TYR cc_start: 0.8040 (t80) cc_final: 0.7286 (t80) REVERT: J 284 LYS cc_start: 0.8578 (mttm) cc_final: 0.8053 (mmtt) REVERT: J 290 ARG cc_start: 0.7820 (mtt90) cc_final: 0.7036 (mtt-85) REVERT: J 291 LYS cc_start: 0.8336 (tttm) cc_final: 0.7789 (mmtt) REVERT: J 293 LEU cc_start: 0.8321 (mm) cc_final: 0.7978 (tp) REVERT: J 294 TYR cc_start: 0.8103 (m-10) cc_final: 0.7798 (m-80) REVERT: J 313 MET cc_start: 0.7932 (mmm) cc_final: 0.7452 (mmm) REVERT: J 317 ILE cc_start: 0.8662 (tt) cc_final: 0.8398 (tp) REVERT: J 323 SER cc_start: 0.7918 (p) cc_final: 0.7713 (m) REVERT: J 328 LYS cc_start: 0.7589 (mmtt) cc_final: 0.7234 (mmtt) REVERT: J 339 VAL cc_start: 0.8642 (t) cc_final: 0.8240 (m) REVERT: J 346 LEU cc_start: 0.8816 (tp) cc_final: 0.8535 (tp) REVERT: J 353 GLN cc_start: 0.8035 (pp30) cc_final: 0.7541 (pp30) REVERT: J 354 GLN cc_start: 0.7919 (mm-40) cc_final: 0.7621 (mm-40) REVERT: J 367 PRO cc_start: 0.7768 (Cg_exo) cc_final: 0.7198 (Cg_endo) REVERT: L 39 ARG cc_start: 0.7424 (OUTLIER) cc_final: 0.6909 (ptp90) REVERT: L 61 LYS cc_start: 0.8227 (mtpp) cc_final: 0.7885 (mtpp) REVERT: L 76 ILE cc_start: 0.8556 (mt) cc_final: 0.7977 (mm) REVERT: L 79 TRP cc_start: 0.8752 (m100) cc_final: 0.8251 (m100) REVERT: L 82 MET cc_start: 0.7811 (tpt) cc_final: 0.7428 (tpt) REVERT: L 83 GLU cc_start: 0.7937 (mt-10) cc_final: 0.7709 (mt-10) REVERT: L 88 HIS cc_start: 0.8578 (t70) cc_final: 0.8119 (t-90) REVERT: L 92 ASN cc_start: 0.7657 (m110) cc_final: 0.7072 (m110) REVERT: L 99 GLU cc_start: 0.7733 (pm20) cc_final: 0.7279 (pm20) REVERT: L 100 GLU cc_start: 0.7924 (mp0) cc_final: 0.6875 (mp0) REVERT: L 107 GLU cc_start: 0.7742 (pp20) cc_final: 0.7091 (tm-30) REVERT: L 119 MET cc_start: 0.7759 (ttm) cc_final: 0.7350 (ttm) REVERT: L 129 VAL cc_start: 0.8802 (m) cc_final: 0.8500 (m) REVERT: L 162 ASN cc_start: 0.7586 (m-40) cc_final: 0.7104 (m-40) REVERT: L 166 TYR cc_start: 0.7601 (t80) cc_final: 0.7068 (t80) REVERT: L 167 GLU cc_start: 0.7170 (mp0) cc_final: 0.6253 (mp0) REVERT: L 176 MET cc_start: 0.6696 (mtp) cc_final: 0.6278 (mtp) REVERT: L 191 LYS cc_start: 0.8446 (mtpt) cc_final: 0.8131 (ttpp) REVERT: L 192 ILE cc_start: 0.8682 (pt) cc_final: 0.8296 (tp) REVERT: L 227 MET cc_start: 0.8183 (mmm) cc_final: 0.7893 (mmm) REVERT: L 236 LEU cc_start: 0.7263 (tp) cc_final: 0.6799 (tp) REVERT: L 254 ARG cc_start: 0.8065 (ttp-110) cc_final: 0.7733 (ttp-110) REVERT: L 259 GLU cc_start: 0.7374 (tp30) cc_final: 0.7161 (mm-30) REVERT: L 263 GLN cc_start: 0.8061 (mp10) cc_final: 0.6912 (mp10) REVERT: L 266 PHE cc_start: 0.8791 (m-80) cc_final: 0.8561 (m-80) REVERT: L 280 ASN cc_start: 0.8363 (m-40) cc_final: 0.7767 (m-40) REVERT: L 289 ILE cc_start: 0.8512 (mt) cc_final: 0.8155 (pt) REVERT: L 291 LYS cc_start: 0.8724 (tttm) cc_final: 0.8382 (tttm) REVERT: L 314 GLN cc_start: 0.8240 (tt0) cc_final: 0.7999 (tt0) REVERT: L 315 LYS cc_start: 0.8419 (ttmm) cc_final: 0.8168 (ttpp) REVERT: L 316 GLU cc_start: 0.7554 (tp30) cc_final: 0.7310 (tp30) REVERT: L 328 LYS cc_start: 0.8089 (mmtt) cc_final: 0.7578 (mmtt) REVERT: L 337 TYR cc_start: 0.8032 (m-10) cc_final: 0.7739 (m-10) REVERT: L 340 TRP cc_start: 0.8111 (t60) cc_final: 0.7677 (t60) REVERT: L 359 LYS cc_start: 0.8409 (ttmm) cc_final: 0.8055 (ttmm) REVERT: L 368 SER cc_start: 0.8716 (p) cc_final: 0.8151 (t) REVERT: M 17 VAL cc_start: 0.8838 (OUTLIER) cc_final: 0.8527 (p) REVERT: M 24 ASP cc_start: 0.7218 (t0) cc_final: 0.6657 (t0) REVERT: M 37 ARG cc_start: 0.8179 (mmt90) cc_final: 0.7767 (mpt180) REVERT: M 50 LYS cc_start: 0.8161 (tptt) cc_final: 0.7824 (tptt) REVERT: M 54 VAL cc_start: 0.8413 (m) cc_final: 0.7991 (p) REVERT: M 61 LYS cc_start: 0.8664 (mtpp) cc_final: 0.8284 (mtmm) REVERT: M 68 LYS cc_start: 0.8011 (ptpp) cc_final: 0.7791 (ptpp) REVERT: M 69 TYR cc_start: 0.8423 (m-80) cc_final: 0.8089 (m-10) REVERT: M 76 ILE cc_start: 0.8396 (mt) cc_final: 0.7861 (tp) REVERT: M 78 ASN cc_start: 0.8207 (p0) cc_final: 0.7938 (p0) REVERT: M 81 ASP cc_start: 0.7569 (m-30) cc_final: 0.7189 (m-30) REVERT: M 82 MET cc_start: 0.7871 (tpt) cc_final: 0.7441 (tpp) REVERT: M 85 ILE cc_start: 0.8787 (tt) cc_final: 0.8522 (tt) REVERT: M 100 GLU cc_start: 0.7015 (tm-30) cc_final: 0.6178 (tm-30) REVERT: M 101 HIS cc_start: 0.8202 (m90) cc_final: 0.7868 (m-70) REVERT: M 105 LEU cc_start: 0.8411 (mt) cc_final: 0.8092 (mm) REVERT: M 117 GLU cc_start: 0.7951 (mt-10) cc_final: 0.7648 (mt-10) REVERT: M 121 GLN cc_start: 0.7930 (tm-30) cc_final: 0.7519 (tp-100) REVERT: M 128 ASN cc_start: 0.7648 (m-40) cc_final: 0.6983 (p0) REVERT: M 134 VAL cc_start: 0.8270 (t) cc_final: 0.8050 (p) REVERT: M 148 THR cc_start: 0.7760 (m) cc_final: 0.7482 (t) REVERT: M 152 VAL cc_start: 0.8442 (m) cc_final: 0.8061 (p) REVERT: M 165 ILE cc_start: 0.8253 (pt) cc_final: 0.8046 (pt) REVERT: M 199 SER cc_start: 0.8813 (t) cc_final: 0.8514 (p) REVERT: M 207 GLU cc_start: 0.8156 (tp30) cc_final: 0.7286 (tp30) REVERT: M 214 GLU cc_start: 0.7933 (tt0) cc_final: 0.7468 (tt0) REVERT: M 224 GLU cc_start: 0.7737 (mm-30) cc_final: 0.7456 (mm-30) REVERT: M 226 GLU cc_start: 0.7624 (mm-30) cc_final: 0.7234 (tp30) REVERT: M 227 MET cc_start: 0.7725 (tpt) cc_final: 0.7511 (tpt) REVERT: M 252 ASN cc_start: 0.8328 (p0) cc_final: 0.7763 (p0) REVERT: M 280 ASN cc_start: 0.7754 (m110) cc_final: 0.7452 (m110) REVERT: M 283 MET cc_start: 0.7648 (mmm) cc_final: 0.7001 (mmm) REVERT: M 284 LYS cc_start: 0.8425 (mttm) cc_final: 0.8137 (ttmt) REVERT: M 290 ARG cc_start: 0.8030 (mtt180) cc_final: 0.7425 (mtt180) REVERT: M 297 ASN cc_start: 0.7784 (m-40) cc_final: 0.7196 (m-40) REVERT: M 328 LYS cc_start: 0.7937 (mmtt) cc_final: 0.7423 (mmtp) REVERT: M 335 ARG cc_start: 0.8000 (mtm-85) cc_final: 0.7687 (mtm-85) REVERT: M 346 LEU cc_start: 0.8508 (tp) cc_final: 0.8116 (tt) REVERT: M 352 PHE cc_start: 0.7260 (t80) cc_final: 0.6999 (t80) REVERT: M 356 TRP cc_start: 0.7533 (m100) cc_final: 0.7027 (m100) REVERT: N 9 VAL cc_start: 0.7915 (m) cc_final: 0.7678 (p) REVERT: N 18 LYS cc_start: 0.7842 (mtmm) cc_final: 0.7461 (mtmm) REVERT: N 28 ARG cc_start: 0.7721 (tpp80) cc_final: 0.7078 (tpp80) REVERT: N 31 PHE cc_start: 0.7896 (p90) cc_final: 0.7483 (p90) REVERT: N 34 ILE cc_start: 0.8597 (mt) cc_final: 0.8251 (tp) REVERT: N 39 ARG cc_start: 0.7630 (ptt-90) cc_final: 0.7239 (ttp80) REVERT: N 66 THR cc_start: 0.8020 (OUTLIER) cc_final: 0.7781 (p) REVERT: N 69 TYR cc_start: 0.8739 (m-80) cc_final: 0.8322 (m-80) REVERT: N 76 ILE cc_start: 0.8902 (mm) cc_final: 0.8600 (mt) REVERT: N 93 GLU cc_start: 0.7149 (pt0) cc_final: 0.6657 (pt0) REVERT: N 100 GLU cc_start: 0.7416 (tm-30) cc_final: 0.6949 (tm-30) REVERT: N 107 GLU cc_start: 0.7002 (pt0) cc_final: 0.6789 (pt0) REVERT: N 111 ASN cc_start: 0.7960 (p0) cc_final: 0.7525 (p0) REVERT: N 116 ARG cc_start: 0.7858 (ttm110) cc_final: 0.7491 (mtm-85) REVERT: N 117 GLU cc_start: 0.8024 (mt-10) cc_final: 0.7661 (mt-10) REVERT: N 118 LYS cc_start: 0.8354 (tptm) cc_final: 0.7355 (tptm) REVERT: N 121 GLN cc_start: 0.7754 (tm-30) cc_final: 0.7327 (tm-30) REVERT: N 123 MET cc_start: 0.7805 (tpt) cc_final: 0.7279 (tpt) REVERT: N 153 LEU cc_start: 0.8505 (tt) cc_final: 0.8202 (tt) REVERT: N 155 SER cc_start: 0.8006 (t) cc_final: 0.7560 (t) REVERT: N 167 GLU cc_start: 0.7497 (pt0) cc_final: 0.7047 (pt0) REVERT: N 175 ILE cc_start: 0.8843 (mt) cc_final: 0.8488 (tt) REVERT: N 191 LYS cc_start: 0.8374 (mtpt) cc_final: 0.7509 (mtpt) REVERT: N 195 GLU cc_start: 0.7537 (mm-30) cc_final: 0.7192 (mm-30) REVERT: N 206 ARG cc_start: 0.7851 (ttm-80) cc_final: 0.7517 (ttp80) REVERT: N 207 GLU cc_start: 0.7548 (tp30) cc_final: 0.6630 (tp30) REVERT: N 211 ASP cc_start: 0.7591 (m-30) cc_final: 0.6565 (m-30) REVERT: N 213 LYS cc_start: 0.8664 (ttpt) cc_final: 0.8277 (ttpt) REVERT: N 225 ASN cc_start: 0.8759 (t0) cc_final: 0.8501 (t0) REVERT: N 226 GLU cc_start: 0.7437 (OUTLIER) cc_final: 0.6832 (tm-30) REVERT: N 253 GLU cc_start: 0.7636 (mp0) cc_final: 0.7292 (mp0) REVERT: N 263 GLN cc_start: 0.8014 (mp10) cc_final: 0.7127 (mt0) REVERT: N 266 PHE cc_start: 0.8132 (m-10) cc_final: 0.7741 (m-10) REVERT: N 271 SER cc_start: 0.8468 (t) cc_final: 0.8038 (m) REVERT: N 275 HIS cc_start: 0.8175 (p90) cc_final: 0.7940 (p90) REVERT: N 276 GLU cc_start: 0.7694 (tt0) cc_final: 0.7288 (tt0) REVERT: N 284 LYS cc_start: 0.8174 (mttm) cc_final: 0.7960 (mttm) REVERT: N 292 ASP cc_start: 0.8253 (m-30) cc_final: 0.7806 (m-30) REVERT: N 296 ASN cc_start: 0.8321 (m-40) cc_final: 0.8066 (m110) REVERT: N 305 MET cc_start: 0.8238 (mmm) cc_final: 0.7833 (mmm) REVERT: N 316 GLU cc_start: 0.7971 (tp30) cc_final: 0.6866 (tp30) REVERT: N 334 GLU cc_start: 0.8089 (mp0) cc_final: 0.7642 (mp0) REVERT: N 338 SER cc_start: 0.8357 (p) cc_final: 0.7980 (m) REVERT: N 345 ILE cc_start: 0.8823 (tt) cc_final: 0.8580 (tt) REVERT: N 346 LEU cc_start: 0.8546 (tp) cc_final: 0.8227 (tt) REVERT: N 349 LEU cc_start: 0.8499 (OUTLIER) cc_final: 0.7975 (mt) REVERT: N 358 THR cc_start: 0.8203 (p) cc_final: 0.7567 (t) REVERT: N 361 GLU cc_start: 0.7936 (pt0) cc_final: 0.7534 (pt0) REVERT: R 11 ASP cc_start: 0.7539 (t0) cc_final: 0.7256 (t0) REVERT: R 50 LYS cc_start: 0.8367 (tptt) cc_final: 0.7802 (tptt) REVERT: R 59 GLN cc_start: 0.7851 (tp40) cc_final: 0.7559 (tp40) REVERT: R 62 ARG cc_start: 0.8274 (ptt180) cc_final: 0.8027 (ptt-90) REVERT: R 69 TYR cc_start: 0.7659 (m-80) cc_final: 0.7071 (m-80) REVERT: R 87 HIS cc_start: 0.8244 (t-90) cc_final: 0.8007 (t-90) REVERT: R 92 ASN cc_start: 0.8065 (m110) cc_final: 0.7606 (m110) REVERT: R 96 VAL cc_start: 0.8331 (m) cc_final: 0.8067 (p) REVERT: R 115 ASN cc_start: 0.7915 (t0) cc_final: 0.7595 (t0) REVERT: R 116 ARG cc_start: 0.7556 (ttm110) cc_final: 0.7347 (mtm110) REVERT: R 118 LYS cc_start: 0.8318 (tptm) cc_final: 0.7908 (tptm) REVERT: R 121 GLN cc_start: 0.8076 (tm-30) cc_final: 0.7560 (tm-30) REVERT: R 136 ILE cc_start: 0.8572 (mp) cc_final: 0.8189 (mt) REVERT: R 159 VAL cc_start: 0.8495 (p) cc_final: 0.8136 (t) REVERT: R 189 LEU cc_start: 0.8669 (tt) cc_final: 0.8461 (tp) REVERT: R 191 LYS cc_start: 0.8587 (mtpt) cc_final: 0.8225 (mtpt) REVERT: R 192 ILE cc_start: 0.8606 (pt) cc_final: 0.8147 (mm) REVERT: R 210 ARG cc_start: 0.8492 (ttp-110) cc_final: 0.7290 (ttp80) REVERT: R 223 PHE cc_start: 0.8083 (t80) cc_final: 0.7870 (t80) REVERT: R 224 GLU cc_start: 0.7733 (mm-30) cc_final: 0.7395 (mm-30) REVERT: R 226 GLU cc_start: 0.7416 (tm-30) cc_final: 0.6970 (tm-30) REVERT: R 238 LYS cc_start: 0.8203 (mtmt) cc_final: 0.7982 (mtmt) REVERT: R 240 TYR cc_start: 0.7542 (t80) cc_final: 0.7083 (t80) REVERT: R 241 GLU cc_start: 0.7547 (pm20) cc_final: 0.7144 (pm20) REVERT: R 255 PHE cc_start: 0.6700 (p90) cc_final: 0.6018 (p90) REVERT: R 265 SER cc_start: 0.8439 (p) cc_final: 0.8199 (p) REVERT: R 297 ASN cc_start: 0.7131 (m-40) cc_final: 0.6477 (m-40) REVERT: R 316 GLU cc_start: 0.8009 (tp30) cc_final: 0.7661 (tp30) REVERT: R 328 LYS cc_start: 0.8444 (mmtt) cc_final: 0.7884 (mmtt) REVERT: R 330 ILE cc_start: 0.8414 (mt) cc_final: 0.8016 (tt) REVERT: R 349 LEU cc_start: 0.8968 (OUTLIER) cc_final: 0.8453 (mp) REVERT: R 353 GLN cc_start: 0.7614 (mp10) cc_final: 0.7118 (mp10) REVERT: R 361 GLU cc_start: 0.8005 (pt0) cc_final: 0.7712 (pt0) REVERT: S 21 PHE cc_start: 0.7588 (m-80) cc_final: 0.6544 (m-80) REVERT: S 24 ASP cc_start: 0.7150 (t0) cc_final: 0.6687 (t0) REVERT: S 31 PHE cc_start: 0.7771 (p90) cc_final: 0.7387 (p90) REVERT: S 33 SER cc_start: 0.8581 (t) cc_final: 0.8115 (p) REVERT: S 49 GLN cc_start: 0.7620 (pt0) cc_final: 0.7417 (pm20) REVERT: S 83 GLU cc_start: 0.8114 (mt-10) cc_final: 0.7630 (mt-10) REVERT: S 85 ILE cc_start: 0.8806 (tt) cc_final: 0.8170 (pt) REVERT: S 99 GLU cc_start: 0.7351 (mp0) cc_final: 0.7111 (mp0) REVERT: S 113 LYS cc_start: 0.8211 (mttm) cc_final: 0.7676 (mttm) REVERT: S 125 GLU cc_start: 0.6943 (mp0) cc_final: 0.6162 (mp0) REVERT: S 143 TYR cc_start: 0.8075 (m-80) cc_final: 0.7778 (m-80) REVERT: S 151 ILE cc_start: 0.8280 (OUTLIER) cc_final: 0.8064 (pt) REVERT: S 169 TYR cc_start: 0.7882 (m-80) cc_final: 0.7441 (m-80) REVERT: S 184 ASP cc_start: 0.7570 (m-30) cc_final: 0.7290 (m-30) REVERT: S 195 GLU cc_start: 0.7283 (mm-30) cc_final: 0.6840 (mm-30) REVERT: S 196 ARG cc_start: 0.7703 (mtt180) cc_final: 0.7423 (mtt180) REVERT: S 205 GLU cc_start: 0.7511 (OUTLIER) cc_final: 0.7213 (tp30) REVERT: S 210 ARG cc_start: 0.7976 (ttp80) cc_final: 0.7408 (ttp80) REVERT: S 214 GLU cc_start: 0.7868 (pt0) cc_final: 0.7452 (pt0) REVERT: S 225 ASN cc_start: 0.8411 (t0) cc_final: 0.7930 (t0) REVERT: S 263 GLN cc_start: 0.8255 (mm-40) cc_final: 0.7832 (mt0) REVERT: S 284 LYS cc_start: 0.8428 (ttmm) cc_final: 0.8046 (ttmm) REVERT: S 286 ASP cc_start: 0.7027 (m-30) cc_final: 0.6641 (m-30) REVERT: S 288 ASP cc_start: 0.7266 (t0) cc_final: 0.6863 (t0) REVERT: S 290 ARG cc_start: 0.8476 (mtt-85) cc_final: 0.8035 (mmt90) REVERT: S 292 ASP cc_start: 0.7810 (m-30) cc_final: 0.7430 (m-30) REVERT: S 297 ASN cc_start: 0.7497 (m-40) cc_final: 0.7230 (m-40) REVERT: S 313 MET cc_start: 0.8004 (tpp) cc_final: 0.7734 (mmm) REVERT: S 337 TYR cc_start: 0.7164 (m-10) cc_final: 0.6769 (m-10) REVERT: S 346 LEU cc_start: 0.8497 (tp) cc_final: 0.7839 (tt) REVERT: S 349 LEU cc_start: 0.8610 (OUTLIER) cc_final: 0.8205 (mt) REVERT: S 360 GLN cc_start: 0.7466 (pp30) cc_final: 0.7150 (pp30) REVERT: S 362 TYR cc_start: 0.7813 (t80) cc_final: 0.7453 (t80) REVERT: S 370 VAL cc_start: 0.8805 (m) cc_final: 0.8500 (p) REVERT: U 51 ASP cc_start: 0.8248 (p0) cc_final: 0.7979 (p0) REVERT: U 53 TYR cc_start: 0.7906 (m-80) cc_final: 0.7521 (m-80) REVERT: U 62 ARG cc_start: 0.8090 (ptt180) cc_final: 0.7717 (ptp90) REVERT: U 68 LYS cc_start: 0.7926 (ptpp) cc_final: 0.7303 (ttpp) REVERT: U 113 LYS cc_start: 0.8286 (mttm) cc_final: 0.7948 (mttt) REVERT: U 116 ARG cc_start: 0.7911 (ttm110) cc_final: 0.7653 (ttm110) REVERT: U 117 GLU cc_start: 0.7817 (mt-10) cc_final: 0.7526 (mt-10) REVERT: U 118 LYS cc_start: 0.8216 (tptm) cc_final: 0.7467 (tptm) REVERT: U 122 ILE cc_start: 0.8558 (tt) cc_final: 0.8317 (tt) REVERT: U 140 LEU cc_start: 0.8449 (mt) cc_final: 0.8071 (mm) REVERT: U 143 TYR cc_start: 0.8222 (m-80) cc_final: 0.7604 (m-80) REVERT: U 171 LEU cc_start: 0.8548 (mm) cc_final: 0.8163 (mt) REVERT: U 176 MET cc_start: 0.6785 (mtp) cc_final: 0.6358 (mtp) REVERT: U 184 ASP cc_start: 0.7945 (m-30) cc_final: 0.7585 (m-30) REVERT: U 202 THR cc_start: 0.8568 (OUTLIER) cc_final: 0.8205 (t) REVERT: U 205 GLU cc_start: 0.6986 (mp0) cc_final: 0.6532 (mp0) REVERT: U 227 MET cc_start: 0.7767 (tmm) cc_final: 0.6894 (tmm) REVERT: U 240 TYR cc_start: 0.8167 (t80) cc_final: 0.7831 (t80) REVERT: U 259 GLU cc_start: 0.8143 (OUTLIER) cc_final: 0.7475 (tp30) REVERT: U 265 SER cc_start: 0.8543 (p) cc_final: 0.8241 (p) REVERT: U 277 THR cc_start: 0.7687 (p) cc_final: 0.6946 (m) REVERT: U 284 LYS cc_start: 0.8047 (mttm) cc_final: 0.7736 (mttm) REVERT: U 289 ILE cc_start: 0.8316 (mp) cc_final: 0.8070 (mm) REVERT: U 309 ILE cc_start: 0.8572 (tp) cc_final: 0.8309 (tt) REVERT: U 315 LYS cc_start: 0.8048 (tmmt) cc_final: 0.7701 (tmmt) REVERT: U 340 TRP cc_start: 0.7909 (t60) cc_final: 0.7197 (t60) REVERT: U 356 TRP cc_start: 0.7148 (m100) cc_final: 0.6458 (m100) REVERT: U 359 LYS cc_start: 0.8183 (ttmm) cc_final: 0.7804 (ttmm) REVERT: U 360 GLN cc_start: 0.7810 (tp40) cc_final: 0.7604 (tp-100) REVERT: W 12 ASN cc_start: 0.7713 (t0) cc_final: 0.7427 (t0) REVERT: W 61 LYS cc_start: 0.8494 (mtpp) cc_final: 0.8249 (mtpp) REVERT: W 68 LYS cc_start: 0.8484 (mtmm) cc_final: 0.8180 (mtpp) REVERT: W 69 TYR cc_start: 0.8321 (m-80) cc_final: 0.7172 (m-80) REVERT: W 83 GLU cc_start: 0.7617 (mt-10) cc_final: 0.7331 (mt-10) REVERT: W 85 ILE cc_start: 0.8669 (tt) cc_final: 0.8247 (tp) REVERT: W 118 LYS cc_start: 0.8488 (tptm) cc_final: 0.7753 (tptm) REVERT: W 163 VAL cc_start: 0.8573 (t) cc_final: 0.8325 (m) REVERT: W 176 MET cc_start: 0.6512 (mtt) cc_final: 0.5746 (mtt) REVERT: W 180 LEU cc_start: 0.8474 (OUTLIER) cc_final: 0.8219 (tp) REVERT: W 183 ARG cc_start: 0.7482 (tpp80) cc_final: 0.7079 (mtm-85) REVERT: W 191 LYS cc_start: 0.8522 (mtpt) cc_final: 0.7800 (mmmm) REVERT: W 207 GLU cc_start: 0.7607 (mm-30) cc_final: 0.7101 (mm-30) REVERT: W 208 ILE cc_start: 0.8715 (pt) cc_final: 0.8242 (mt) REVERT: W 211 ASP cc_start: 0.8095 (m-30) cc_final: 0.7813 (t0) REVERT: W 215 LYS cc_start: 0.8172 (mmtt) cc_final: 0.7686 (mmtt) REVERT: W 223 PHE cc_start: 0.8589 (t80) cc_final: 0.8134 (t80) REVERT: W 252 ASN cc_start: 0.8900 (p0) cc_final: 0.8203 (p0) REVERT: W 253 GLU cc_start: 0.8068 (mp0) cc_final: 0.7336 (mp0) REVERT: W 260 THR cc_start: 0.8638 (m) cc_final: 0.8281 (t) REVERT: W 276 GLU cc_start: 0.8093 (tt0) cc_final: 0.7658 (tt0) REVERT: W 280 ASN cc_start: 0.8543 (m110) cc_final: 0.8251 (m110) REVERT: W 281 SER cc_start: 0.8309 (t) cc_final: 0.7489 (m) REVERT: W 284 LYS cc_start: 0.8281 (mttm) cc_final: 0.7939 (mttm) REVERT: W 290 ARG cc_start: 0.8334 (mtt90) cc_final: 0.7916 (mmt90) REVERT: W 293 LEU cc_start: 0.8003 (mt) cc_final: 0.7663 (mt) REVERT: W 299 MET cc_start: 0.7077 (mmm) cc_final: 0.6732 (mmm) REVERT: W 316 GLU cc_start: 0.7818 (tp30) cc_final: 0.7582 (tp30) REVERT: W 320 LEU cc_start: 0.8418 (mp) cc_final: 0.8199 (tp) REVERT: W 361 GLU cc_start: 0.7554 (pp20) cc_final: 0.7290 (pm20) REVERT: W 373 LYS cc_start: 0.8114 (mmmm) cc_final: 0.7505 (tppt) outliers start: 132 outliers final: 86 residues processed: 1473 average time/residue: 0.4621 time to fit residues: 1026.7594 Evaluate side-chains 1519 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 106 poor density : 1413 time to evaluate : 3.411 ------------------------------------------------------------------------------- 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 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 89 THR Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 165 ILE Chi-restraints excluded: chain J residue 226 GLU Chi-restraints excluded: chain J residue 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 121 GLN Chi-restraints excluded: chain L residue 139 VAL Chi-restraints excluded: chain L residue 247 VAL Chi-restraints excluded: chain L residue 261 LEU Chi-restraints excluded: chain M residue 10 CYS Chi-restraints excluded: chain M residue 17 VAL Chi-restraints excluded: chain M residue 59 GLN Chi-restraints excluded: chain M residue 94 LEU Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain M residue 219 VAL Chi-restraints excluded: chain M residue 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 110 LEU Chi-restraints excluded: chain N residue 134 VAL 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 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 372 ARG Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 30 VAL Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 107 GLU Chi-restraints excluded: chain R residue 124 PHE Chi-restraints excluded: chain R residue 152 VAL Chi-restraints excluded: chain R residue 165 ILE Chi-restraints excluded: chain R residue 205 GLU 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 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 30 VAL Chi-restraints excluded: chain S residue 54 VAL Chi-restraints excluded: chain S residue 66 THR Chi-restraints excluded: chain S residue 94 LEU 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 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 34 ILE Chi-restraints excluded: chain U residue 107 GLU 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 326 LYS Chi-restraints excluded: chain W residue 8 LEU Chi-restraints excluded: chain W residue 64 ILE Chi-restraints excluded: chain W residue 65 LEU Chi-restraints excluded: chain W residue 107 GLU 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 269 MET Chi-restraints excluded: chain W residue 318 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 356 optimal weight: 0.9980 chunk 211 optimal weight: 2.9990 chunk 66 optimal weight: 0.9980 chunk 62 optimal weight: 4.9990 chunk 101 optimal weight: 0.9990 chunk 201 optimal weight: 0.9990 chunk 262 optimal weight: 0.7980 chunk 330 optimal weight: 0.9980 chunk 261 optimal weight: 3.9990 chunk 137 optimal weight: 3.9990 chunk 21 optimal weight: 2.9990 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 615 GLN C 539 HIS J 40 HIS ** J 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 225 ASN ** 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 161 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 173 HIS ** N 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 59 GLN ** S 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 115 ASN ** S 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3662 r_free = 0.3662 target = 0.119708 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3420 r_free = 0.3420 target = 0.102998 restraints weight = 56201.806| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3469 r_free = 0.3469 target = 0.106344 restraints weight = 26242.181| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3500 r_free = 0.3500 target = 0.108429 restraints weight = 14902.059| |-----------------------------------------------------------------------------| r_work (final): 0.3490 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7344 moved from start: 0.5641 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.093 28924 Z= 0.163 Angle : 0.830 14.582 39240 Z= 0.395 Chirality : 0.049 0.260 4380 Planarity : 0.005 0.058 5032 Dihedral : 6.755 105.671 4016 Min Nonbonded Distance : 1.827 Molprobity Statistics. All-atom Clashscore : 15.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.62 % Favored : 95.38 % Rotamer: Outliers : 3.65 % Allowed : 28.42 % Favored : 67.94 % 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: -0.57 (0.15), residues: 3568 helix: -0.13 (0.13), residues: 1484 sheet: -1.29 (0.22), residues: 568 loop : 0.00 (0.18), residues: 1516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.081 0.002 TRP R 340 HIS 0.012 0.001 HIS C 539 PHE 0.029 0.002 PHE U 352 TYR 0.039 0.002 TYR R 279 ARG 0.013 0.001 ARG R 206 Details of bonding type rmsd hydrogen bonds : bond 0.03438 ( 1120) hydrogen bonds : angle 5.33482 ( 2940) covalent geometry : bond 0.00371 (28924) covalent geometry : angle 0.82976 (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 1510 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 110 poor density : 1400 time to evaluate : 3.226 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 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: 0.7772 (ptp) cc_final: 0.7443 (ptp) REVERT: B 612 HIS cc_start: 0.8344 (m-70) cc_final: 0.7889 (m90) REVERT: B 615 GLN cc_start: 0.7517 (mp10) cc_final: 0.6534 (mp10) REVERT: B 619 LEU cc_start: 0.8444 (mt) cc_final: 0.8116 (mt) REVERT: B 643 LEU cc_start: 0.7681 (mt) cc_final: 0.7315 (mt) REVERT: A 547 LEU cc_start: 0.7828 (OUTLIER) cc_final: 0.7518 (mp) REVERT: A 566 ARG cc_start: 0.7214 (OUTLIER) cc_final: 0.6943 (pmt-80) REVERT: A 579 ASP cc_start: 0.7744 (p0) cc_final: 0.7444 (p0) REVERT: A 586 LEU cc_start: 0.7913 (OUTLIER) cc_final: 0.7675 (tp) REVERT: A 604 GLU cc_start: 0.7428 (OUTLIER) cc_final: 0.7188 (mp0) REVERT: A 628 ARG cc_start: 0.7536 (ptm160) cc_final: 0.7319 (ptm160) REVERT: A 650 LEU cc_start: 0.8014 (mt) cc_final: 0.7795 (mt) REVERT: C 521 LYS cc_start: 0.7127 (pttp) cc_final: 0.6816 (pttp) REVERT: C 526 LEU cc_start: 0.8320 (mt) cc_final: 0.8100 (mt) REVERT: C 538 MET cc_start: 0.5152 (ppp) cc_final: 0.4949 (ppp) REVERT: C 615 GLN cc_start: 0.7013 (mp10) cc_final: 0.6395 (mp10) REVERT: C 643 LEU cc_start: 0.7782 (mt) cc_final: 0.7492 (mt) REVERT: C 647 LEU cc_start: 0.8136 (mm) cc_final: 0.7835 (mm) REVERT: I 521 LYS cc_start: 0.8087 (pttp) cc_final: 0.7865 (pttp) REVERT: I 538 MET cc_start: 0.5713 (OUTLIER) cc_final: 0.5157 (ppp) REVERT: I 539 HIS cc_start: 0.6040 (OUTLIER) cc_final: 0.5411 (m90) REVERT: I 551 ARG cc_start: 0.7847 (tpt-90) cc_final: 0.7245 (tpt90) REVERT: I 603 MET cc_start: 0.8216 (tpt) cc_final: 0.7665 (tpt) REVERT: I 615 GLN cc_start: 0.7533 (mp10) cc_final: 0.7240 (mp10) REVERT: I 657 ARG cc_start: 0.7359 (mmm-85) cc_final: 0.6984 (mmm-85) REVERT: J 44 MET cc_start: 0.7248 (mmp) cc_final: 0.7014 (mmm) REVERT: J 68 LYS cc_start: 0.7824 (ptpp) cc_final: 0.7337 (ptpp) REVERT: J 78 ASN cc_start: 0.7374 (t0) cc_final: 0.6850 (t0) REVERT: J 92 ASN cc_start: 0.8340 (m110) cc_final: 0.7964 (t0) REVERT: J 107 GLU cc_start: 0.7569 (pt0) cc_final: 0.7350 (pt0) REVERT: J 117 GLU cc_start: 0.7557 (mt-10) cc_final: 0.7282 (mm-30) REVERT: J 118 LYS cc_start: 0.8019 (tptm) cc_final: 0.7600 (tptm) REVERT: J 122 ILE cc_start: 0.8661 (OUTLIER) cc_final: 0.8219 (tp) REVERT: J 136 ILE cc_start: 0.8769 (mp) cc_final: 0.8440 (mm) REVERT: J 143 TYR cc_start: 0.7598 (m-80) cc_final: 0.7279 (m-80) REVERT: J 165 ILE cc_start: 0.8594 (OUTLIER) cc_final: 0.8249 (mt) REVERT: J 183 ARG cc_start: 0.7467 (ttm110) cc_final: 0.6668 (tpp80) REVERT: J 187 ASP cc_start: 0.7174 (m-30) cc_final: 0.6746 (m-30) REVERT: J 191 LYS cc_start: 0.8320 (ttpt) cc_final: 0.7897 (ttpt) REVERT: J 207 GLU cc_start: 0.6983 (tp30) cc_final: 0.6595 (tp30) REVERT: J 213 LYS cc_start: 0.8239 (ttpt) cc_final: 0.7920 (ttpt) REVERT: J 215 LYS cc_start: 0.8399 (mmtt) cc_final: 0.8107 (mtpp) REVERT: J 221 LEU cc_start: 0.8478 (tp) cc_final: 0.8143 (tt) REVERT: J 226 GLU cc_start: 0.7233 (OUTLIER) cc_final: 0.6359 (tm-30) REVERT: J 238 LYS cc_start: 0.8450 (mmmm) cc_final: 0.7859 (mtmm) REVERT: J 254 ARG cc_start: 0.8168 (ttp-170) cc_final: 0.7512 (ptm160) REVERT: J 259 GLU cc_start: 0.7639 (mm-30) cc_final: 0.7151 (mm-30) REVERT: J 263 GLN cc_start: 0.8271 (mp10) cc_final: 0.7483 (mp10) REVERT: J 279 TYR cc_start: 0.7971 (t80) cc_final: 0.7548 (t80) REVERT: J 291 LYS cc_start: 0.8213 (tttm) cc_final: 0.7620 (mmtt) REVERT: J 293 LEU cc_start: 0.8272 (mm) cc_final: 0.7961 (tp) REVERT: J 294 TYR cc_start: 0.8078 (m-10) cc_final: 0.7792 (m-80) REVERT: J 313 MET cc_start: 0.7899 (mmm) cc_final: 0.7667 (tpp) REVERT: J 317 ILE cc_start: 0.8605 (tt) cc_final: 0.8397 (tp) REVERT: J 323 SER cc_start: 0.7928 (p) cc_final: 0.7717 (m) REVERT: J 328 LYS cc_start: 0.7565 (mmtt) cc_final: 0.7240 (mmtt) REVERT: J 339 VAL cc_start: 0.8587 (t) cc_final: 0.8167 (m) REVERT: J 346 LEU cc_start: 0.8792 (tp) cc_final: 0.8554 (tp) REVERT: J 353 GLN cc_start: 0.7984 (pp30) cc_final: 0.7625 (pp30) REVERT: J 356 TRP cc_start: 0.7216 (m100) cc_final: 0.6653 (m100) REVERT: J 359 LYS cc_start: 0.7768 (mtmm) cc_final: 0.7446 (mtmm) REVERT: J 367 PRO cc_start: 0.7740 (Cg_exo) cc_final: 0.7161 (Cg_endo) REVERT: L 39 ARG cc_start: 0.7374 (OUTLIER) cc_final: 0.6793 (ptp90) REVERT: L 47 MET cc_start: 0.4474 (tpp) cc_final: 0.4206 (tpp) REVERT: L 61 LYS cc_start: 0.8106 (mtpp) cc_final: 0.7805 (mtpp) REVERT: L 76 ILE cc_start: 0.8567 (mt) cc_final: 0.7969 (mm) REVERT: L 79 TRP cc_start: 0.8678 (m100) cc_final: 0.8156 (m100) REVERT: L 83 GLU cc_start: 0.7911 (mt-10) cc_final: 0.7453 (mt-10) REVERT: L 88 HIS cc_start: 0.8491 (t70) cc_final: 0.8070 (t-90) REVERT: L 92 ASN cc_start: 0.7489 (m110) cc_final: 0.6930 (m110) REVERT: L 100 GLU cc_start: 0.7940 (mp0) cc_final: 0.7443 (mp0) REVERT: L 107 GLU cc_start: 0.7690 (pp20) cc_final: 0.7122 (tm-30) REVERT: L 119 MET cc_start: 0.7722 (ttm) cc_final: 0.7383 (ttp) REVERT: L 129 VAL cc_start: 0.8774 (m) cc_final: 0.8508 (m) REVERT: L 162 ASN cc_start: 0.7437 (m-40) cc_final: 0.7047 (m-40) REVERT: L 166 TYR cc_start: 0.7285 (t80) cc_final: 0.6948 (t80) REVERT: L 167 GLU cc_start: 0.7053 (mp0) cc_final: 0.6648 (mp0) REVERT: L 176 MET cc_start: 0.6670 (mtp) cc_final: 0.6161 (mtp) REVERT: L 191 LYS cc_start: 0.8400 (mtpt) cc_final: 0.8140 (ttmm) REVERT: L 192 ILE cc_start: 0.8583 (pt) cc_final: 0.8194 (tp) REVERT: L 227 MET cc_start: 0.8127 (mmm) cc_final: 0.7787 (mmm) REVERT: L 236 LEU cc_start: 0.7395 (tp) cc_final: 0.6954 (tp) REVERT: L 247 VAL cc_start: 0.8439 (OUTLIER) cc_final: 0.8204 (t) REVERT: L 254 ARG cc_start: 0.8038 (ttp-110) cc_final: 0.7759 (ttp-110) REVERT: L 263 GLN cc_start: 0.8226 (mp10) cc_final: 0.6963 (mp10) REVERT: L 266 PHE cc_start: 0.8585 (m-80) cc_final: 0.8351 (m-80) REVERT: L 280 ASN cc_start: 0.8302 (m-40) cc_final: 0.7885 (m-40) REVERT: L 289 ILE cc_start: 0.8514 (mt) cc_final: 0.8193 (pt) REVERT: L 291 LYS cc_start: 0.8737 (tttm) cc_final: 0.8380 (tttm) REVERT: L 314 GLN cc_start: 0.8238 (tt0) cc_final: 0.7991 (tt0) REVERT: L 316 GLU cc_start: 0.7425 (tp30) cc_final: 0.7178 (tp30) REVERT: L 328 LYS cc_start: 0.8059 (mmtt) cc_final: 0.7556 (mmtt) REVERT: L 335 ARG cc_start: 0.8221 (mtm-85) cc_final: 0.8008 (ptp90) REVERT: L 337 TYR cc_start: 0.7970 (m-10) cc_final: 0.7664 (m-10) REVERT: L 340 TRP cc_start: 0.8025 (t60) cc_final: 0.7621 (t60) REVERT: L 359 LYS cc_start: 0.8435 (ttmm) cc_final: 0.8156 (ttmm) REVERT: L 368 SER cc_start: 0.8669 (p) cc_final: 0.8033 (t) REVERT: M 17 VAL cc_start: 0.8788 (OUTLIER) cc_final: 0.8453 (p) REVERT: M 24 ASP cc_start: 0.7178 (t0) cc_final: 0.6614 (t0) REVERT: M 37 ARG cc_start: 0.8142 (mmt90) cc_final: 0.7485 (mpt180) REVERT: M 50 LYS cc_start: 0.8094 (tptt) cc_final: 0.7784 (tptt) REVERT: M 54 VAL cc_start: 0.8437 (m) cc_final: 0.8034 (p) REVERT: M 62 ARG cc_start: 0.8008 (ttp-110) cc_final: 0.7735 (ptp-170) REVERT: M 67 LEU cc_start: 0.8068 (mt) cc_final: 0.7731 (mm) REVERT: M 68 LYS cc_start: 0.8031 (ptpp) cc_final: 0.7809 (ptpp) REVERT: M 76 ILE cc_start: 0.8383 (mt) cc_final: 0.7446 (tp) REVERT: M 78 ASN cc_start: 0.8176 (p0) cc_final: 0.7921 (p0) REVERT: M 79 TRP cc_start: 0.7972 (m100) cc_final: 0.7063 (m100) REVERT: M 82 MET cc_start: 0.7709 (tpt) cc_final: 0.7270 (tpp) REVERT: M 85 ILE cc_start: 0.8788 (tt) cc_final: 0.8465 (tp) REVERT: M 100 GLU cc_start: 0.6796 (tm-30) cc_final: 0.6044 (tm-30) REVERT: M 101 HIS cc_start: 0.8097 (m90) cc_final: 0.7758 (m-70) REVERT: M 105 LEU cc_start: 0.8359 (mt) cc_final: 0.8061 (mm) REVERT: M 117 GLU cc_start: 0.7911 (mt-10) cc_final: 0.7528 (mt-10) REVERT: M 121 GLN cc_start: 0.7854 (tm-30) cc_final: 0.7550 (tp-100) REVERT: M 128 ASN cc_start: 0.7434 (m-40) cc_final: 0.6615 (p0) REVERT: M 152 VAL cc_start: 0.8295 (m) cc_final: 0.7904 (p) REVERT: M 165 ILE cc_start: 0.8068 (pt) cc_final: 0.7829 (pt) REVERT: M 199 SER cc_start: 0.8796 (t) cc_final: 0.8494 (p) REVERT: M 207 GLU cc_start: 0.7862 (tp30) cc_final: 0.7619 (tp30) REVERT: M 224 GLU cc_start: 0.7662 (mm-30) cc_final: 0.7369 (mm-30) REVERT: M 226 GLU cc_start: 0.7543 (mm-30) cc_final: 0.7155 (tp30) REVERT: M 227 MET cc_start: 0.7740 (tpt) cc_final: 0.7510 (tpt) REVERT: M 252 ASN cc_start: 0.8365 (p0) cc_final: 0.7849 (p0) REVERT: M 280 ASN cc_start: 0.7663 (m110) cc_final: 0.7372 (m110) REVERT: M 283 MET cc_start: 0.7614 (mmm) cc_final: 0.6786 (mmm) REVERT: M 284 LYS cc_start: 0.8361 (mttm) cc_final: 0.8043 (ttmt) REVERT: M 290 ARG cc_start: 0.8067 (mtt180) cc_final: 0.7734 (mtt90) REVERT: M 328 LYS cc_start: 0.7863 (mmtt) cc_final: 0.7579 (mmtm) REVERT: M 346 LEU cc_start: 0.8500 (tp) cc_final: 0.8103 (tt) REVERT: M 352 PHE cc_start: 0.7112 (t80) cc_final: 0.6816 (t80) REVERT: M 356 TRP cc_start: 0.7352 (m100) cc_final: 0.7100 (m100) REVERT: N 9 VAL cc_start: 0.7824 (m) cc_final: 0.7621 (p) REVERT: N 28 ARG cc_start: 0.7682 (tpp80) cc_final: 0.7039 (tpp80) REVERT: N 31 PHE cc_start: 0.7824 (p90) cc_final: 0.7122 (p90) REVERT: N 34 ILE cc_start: 0.8476 (mt) cc_final: 0.8207 (tp) REVERT: N 66 THR cc_start: 0.7985 (OUTLIER) cc_final: 0.7736 (p) REVERT: N 76 ILE cc_start: 0.8821 (mm) cc_final: 0.8548 (mt) REVERT: N 93 GLU cc_start: 0.7167 (pt0) cc_final: 0.6679 (pt0) REVERT: N 107 GLU cc_start: 0.7014 (pt0) cc_final: 0.6482 (pt0) REVERT: N 111 ASN cc_start: 0.7878 (p0) cc_final: 0.7305 (p0) REVERT: N 116 ARG cc_start: 0.7830 (ttm110) cc_final: 0.7527 (mtm-85) REVERT: N 117 GLU cc_start: 0.8027 (mt-10) cc_final: 0.7599 (mt-10) REVERT: N 118 LYS cc_start: 0.8318 (tptm) cc_final: 0.7336 (tptm) REVERT: N 121 GLN cc_start: 0.7690 (tm-30) cc_final: 0.7285 (tm-30) REVERT: N 123 MET cc_start: 0.7738 (tpt) cc_final: 0.7291 (tpt) REVERT: N 155 SER cc_start: 0.7973 (t) cc_final: 0.7576 (t) REVERT: N 167 GLU cc_start: 0.7443 (pt0) cc_final: 0.7018 (pt0) REVERT: N 191 LYS cc_start: 0.8351 (mtpt) cc_final: 0.7570 (mtpt) REVERT: N 195 GLU cc_start: 0.7406 (mm-30) cc_final: 0.7032 (mm-30) REVERT: N 206 ARG cc_start: 0.7812 (ttm-80) cc_final: 0.7520 (ttp80) REVERT: N 207 GLU cc_start: 0.7440 (tp30) cc_final: 0.6560 (tp30) REVERT: N 211 ASP cc_start: 0.7594 (m-30) cc_final: 0.6537 (m-30) REVERT: N 213 LYS cc_start: 0.8592 (ttpt) cc_final: 0.8237 (ttpt) REVERT: N 214 GLU cc_start: 0.8189 (mt-10) cc_final: 0.7980 (mt-10) REVERT: N 221 LEU cc_start: 0.7828 (tp) cc_final: 0.7585 (tp) REVERT: N 225 ASN cc_start: 0.8699 (t0) cc_final: 0.8449 (t0) REVERT: N 226 GLU cc_start: 0.7331 (OUTLIER) cc_final: 0.6879 (tm-30) REVERT: N 253 GLU cc_start: 0.7577 (mp0) cc_final: 0.7322 (mp0) REVERT: N 263 GLN cc_start: 0.7988 (mp10) cc_final: 0.7022 (mt0) REVERT: N 266 PHE cc_start: 0.8120 (m-10) cc_final: 0.7707 (m-10) REVERT: N 271 SER cc_start: 0.8442 (t) cc_final: 0.8017 (m) REVERT: N 275 HIS cc_start: 0.8122 (p90) cc_final: 0.7919 (p90) REVERT: N 276 GLU cc_start: 0.7624 (tt0) cc_final: 0.7242 (tt0) REVERT: N 292 ASP cc_start: 0.8194 (m-30) cc_final: 0.7558 (m-30) REVERT: N 296 ASN cc_start: 0.8326 (m-40) cc_final: 0.8052 (m110) REVERT: N 305 MET cc_start: 0.8204 (mmm) cc_final: 0.7861 (mmm) REVERT: N 316 GLU cc_start: 0.7934 (tp30) cc_final: 0.6891 (tp30) REVERT: N 334 GLU cc_start: 0.8054 (mp0) cc_final: 0.7611 (mp0) REVERT: N 338 SER cc_start: 0.8216 (p) cc_final: 0.7866 (m) REVERT: N 345 ILE cc_start: 0.8767 (tt) cc_final: 0.8526 (tt) REVERT: N 346 LEU cc_start: 0.8548 (tp) cc_final: 0.8218 (tt) REVERT: N 349 LEU cc_start: 0.8435 (OUTLIER) cc_final: 0.7984 (mt) REVERT: N 361 GLU cc_start: 0.7920 (pt0) cc_final: 0.7496 (pt0) REVERT: R 37 ARG cc_start: 0.7226 (mmm-85) cc_final: 0.7016 (mmm-85) REVERT: R 50 LYS cc_start: 0.8364 (tptt) cc_final: 0.7795 (tptt) REVERT: R 62 ARG cc_start: 0.8188 (ptt180) cc_final: 0.7943 (ptt-90) REVERT: R 69 TYR cc_start: 0.7596 (m-80) cc_final: 0.7073 (m-80) REVERT: R 92 ASN cc_start: 0.7982 (m110) cc_final: 0.7506 (m110) REVERT: R 96 VAL cc_start: 0.8332 (m) cc_final: 0.8100 (p) REVERT: R 113 LYS cc_start: 0.8582 (mtmm) cc_final: 0.8253 (mtmm) REVERT: R 115 ASN cc_start: 0.7945 (t0) cc_final: 0.7659 (t0) REVERT: R 116 ARG cc_start: 0.7493 (ttm110) cc_final: 0.7239 (mtm110) REVERT: R 118 LYS cc_start: 0.8246 (tptm) cc_final: 0.7859 (tptm) REVERT: R 136 ILE cc_start: 0.8656 (mp) cc_final: 0.8263 (mt) REVERT: R 159 VAL cc_start: 0.8497 (p) cc_final: 0.8100 (t) REVERT: R 176 MET cc_start: 0.6674 (mtp) cc_final: 0.6326 (mtp) REVERT: R 189 LEU cc_start: 0.8622 (tt) cc_final: 0.8367 (tt) REVERT: R 191 LYS cc_start: 0.8527 (mtpt) cc_final: 0.8166 (mtpt) REVERT: R 192 ILE cc_start: 0.8591 (pt) cc_final: 0.8050 (mm) REVERT: R 206 ARG cc_start: 0.7648 (ttm110) cc_final: 0.7357 (ttp-110) REVERT: R 210 ARG cc_start: 0.8478 (ttp-110) cc_final: 0.7204 (ttp80) REVERT: R 223 PHE cc_start: 0.8102 (t80) cc_final: 0.7843 (t80) REVERT: R 224 GLU cc_start: 0.7689 (mm-30) cc_final: 0.7290 (mm-30) REVERT: R 226 GLU cc_start: 0.7388 (tm-30) cc_final: 0.6984 (tm-30) REVERT: R 240 TYR cc_start: 0.7486 (t80) cc_final: 0.6998 (t80) REVERT: R 241 GLU cc_start: 0.7571 (pm20) cc_final: 0.7115 (pm20) REVERT: R 255 PHE cc_start: 0.6648 (p90) cc_final: 0.5867 (p90) REVERT: R 265 SER cc_start: 0.8435 (p) cc_final: 0.8207 (p) REVERT: R 292 ASP cc_start: 0.7753 (m-30) cc_final: 0.7470 (m-30) REVERT: R 297 ASN cc_start: 0.7023 (m-40) cc_final: 0.6457 (m-40) REVERT: R 316 GLU cc_start: 0.7941 (tp30) cc_final: 0.7627 (tp30) REVERT: R 328 LYS cc_start: 0.8409 (mmtt) cc_final: 0.7911 (mmtt) REVERT: R 330 ILE cc_start: 0.8448 (mt) cc_final: 0.8080 (tt) REVERT: R 349 LEU cc_start: 0.8995 (OUTLIER) cc_final: 0.8495 (mp) REVERT: R 353 GLN cc_start: 0.7597 (mp10) cc_final: 0.7057 (mp10) REVERT: R 361 GLU cc_start: 0.7925 (pt0) cc_final: 0.7635 (pt0) REVERT: R 371 HIS cc_start: 0.8409 (m-70) cc_final: 0.8168 (m-70) REVERT: S 21 PHE cc_start: 0.7547 (m-80) cc_final: 0.6575 (m-80) REVERT: S 24 ASP cc_start: 0.7094 (t0) cc_final: 0.6624 (t0) REVERT: S 33 SER cc_start: 0.8521 (t) cc_final: 0.8039 (p) REVERT: S 49 GLN cc_start: 0.7603 (pt0) cc_final: 0.7371 (pm20) REVERT: S 78 ASN cc_start: 0.7992 (t0) cc_final: 0.7198 (t0) REVERT: S 81 ASP cc_start: 0.7462 (m-30) cc_final: 0.7171 (m-30) REVERT: S 83 GLU cc_start: 0.8037 (mt-10) cc_final: 0.7526 (mt-10) REVERT: S 85 ILE cc_start: 0.8779 (tt) cc_final: 0.8216 (pt) REVERT: S 91 TYR cc_start: 0.8189 (m-80) cc_final: 0.7761 (m-80) REVERT: S 99 GLU cc_start: 0.7261 (mp0) cc_final: 0.6974 (mp0) REVERT: S 113 LYS cc_start: 0.8237 (mttm) cc_final: 0.7681 (mttm) REVERT: S 125 GLU cc_start: 0.6919 (mp0) cc_final: 0.6119 (mp0) REVERT: S 126 THR cc_start: 0.8606 (m) cc_final: 0.8248 (p) REVERT: S 140 LEU cc_start: 0.8570 (mt) cc_final: 0.8369 (mt) REVERT: S 143 TYR cc_start: 0.8047 (m-80) cc_final: 0.7761 (m-80) REVERT: S 151 ILE cc_start: 0.8113 (OUTLIER) cc_final: 0.7877 (tt) REVERT: S 169 TYR cc_start: 0.7746 (m-80) cc_final: 0.7283 (m-80) REVERT: S 177 ARG cc_start: 0.7743 (ttt180) cc_final: 0.7462 (ttt180) REVERT: S 184 ASP cc_start: 0.7557 (m-30) cc_final: 0.7307 (m-30) REVERT: S 188 TYR cc_start: 0.8153 (t80) cc_final: 0.7947 (t80) REVERT: S 195 GLU cc_start: 0.7241 (mm-30) cc_final: 0.6733 (mm-30) REVERT: S 196 ARG cc_start: 0.7728 (mtt180) cc_final: 0.7420 (mtt180) REVERT: S 207 GLU cc_start: 0.6867 (tp30) cc_final: 0.6350 (tp30) REVERT: S 210 ARG cc_start: 0.7927 (ttp80) cc_final: 0.7626 (ttp80) REVERT: S 214 GLU cc_start: 0.7848 (pt0) cc_final: 0.7434 (pt0) REVERT: S 225 ASN cc_start: 0.8411 (t0) cc_final: 0.8009 (t0) REVERT: S 263 GLN cc_start: 0.8191 (mm-40) cc_final: 0.7888 (mt0) REVERT: S 284 LYS cc_start: 0.8390 (ttmm) cc_final: 0.8034 (ttmm) REVERT: S 286 ASP cc_start: 0.7021 (m-30) cc_final: 0.6664 (m-30) REVERT: S 288 ASP cc_start: 0.7231 (t0) cc_final: 0.6815 (t0) REVERT: S 290 ARG cc_start: 0.8443 (mtt-85) cc_final: 0.8057 (mmt90) REVERT: S 292 ASP cc_start: 0.7589 (m-30) cc_final: 0.7182 (m-30) REVERT: S 315 LYS cc_start: 0.8812 (tmmt) cc_final: 0.8431 (ttpp) REVERT: S 337 TYR cc_start: 0.7110 (m-10) cc_final: 0.6611 (m-80) REVERT: S 346 LEU cc_start: 0.8545 (tp) cc_final: 0.7945 (tt) REVERT: S 349 LEU cc_start: 0.8521 (OUTLIER) cc_final: 0.8222 (mt) REVERT: S 360 GLN cc_start: 0.7410 (pp30) cc_final: 0.7141 (pp30) REVERT: S 362 TYR cc_start: 0.7730 (t80) cc_final: 0.7341 (t80) REVERT: S 370 VAL cc_start: 0.8775 (m) cc_final: 0.8520 (p) REVERT: U 12 ASN cc_start: 0.7905 (m-40) cc_final: 0.7566 (m-40) REVERT: U 24 ASP cc_start: 0.7691 (m-30) cc_final: 0.6520 (m-30) REVERT: U 28 ARG cc_start: 0.7644 (tpp80) cc_final: 0.7262 (tpp80) REVERT: U 51 ASP cc_start: 0.8275 (p0) cc_final: 0.8056 (p0) REVERT: U 62 ARG cc_start: 0.8044 (ptt180) cc_final: 0.7669 (ptp90) REVERT: U 68 LYS cc_start: 0.7792 (ptpp) cc_final: 0.7115 (ttpp) REVERT: U 78 ASN cc_start: 0.6649 (t0) cc_final: 0.6173 (t0) REVERT: U 113 LYS cc_start: 0.8215 (mttm) cc_final: 0.7850 (mttt) REVERT: U 117 GLU cc_start: 0.7734 (mt-10) cc_final: 0.7329 (mt-10) REVERT: U 118 LYS cc_start: 0.8132 (tptm) cc_final: 0.7334 (tptm) REVERT: U 122 ILE cc_start: 0.8525 (tt) cc_final: 0.8264 (tt) REVERT: U 143 TYR cc_start: 0.8075 (m-80) cc_final: 0.7372 (m-80) REVERT: U 154 ASP cc_start: 0.7358 (t0) cc_final: 0.6806 (t0) REVERT: U 176 MET cc_start: 0.6777 (mtp) cc_final: 0.6433 (mtp) REVERT: U 184 ASP cc_start: 0.7883 (m-30) cc_final: 0.7547 (m-30) REVERT: U 187 ASP cc_start: 0.7608 (m-30) cc_final: 0.7283 (m-30) REVERT: U 202 THR cc_start: 0.8585 (OUTLIER) cc_final: 0.8254 (t) REVERT: U 205 GLU cc_start: 0.6912 (mp0) cc_final: 0.6577 (mp0) REVERT: U 227 MET cc_start: 0.7930 (tmm) cc_final: 0.7276 (tmm) REVERT: U 240 TYR cc_start: 0.8008 (t80) cc_final: 0.7774 (t80) REVERT: U 250 ILE cc_start: 0.8204 (tt) cc_final: 0.7872 (pt) REVERT: U 259 GLU cc_start: 0.8085 (OUTLIER) cc_final: 0.7248 (tp30) REVERT: U 265 SER cc_start: 0.8499 (p) cc_final: 0.8179 (p) REVERT: U 277 THR cc_start: 0.7638 (p) cc_final: 0.6807 (m) REVERT: U 284 LYS cc_start: 0.7941 (mttm) cc_final: 0.7718 (mttm) REVERT: U 309 ILE cc_start: 0.8590 (tp) cc_final: 0.8349 (tt) REVERT: U 315 LYS cc_start: 0.7987 (tmmt) cc_final: 0.7627 (tmmt) REVERT: U 335 ARG cc_start: 0.7770 (mtm-85) cc_final: 0.7049 (mtm-85) REVERT: U 356 TRP cc_start: 0.7160 (m100) cc_final: 0.6498 (m100) REVERT: U 359 LYS cc_start: 0.8168 (ttmm) cc_final: 0.7771 (ttmm) REVERT: U 360 GLN cc_start: 0.7727 (tp40) cc_final: 0.7434 (tp-100) REVERT: U 369 ILE cc_start: 0.8530 (tp) cc_final: 0.8246 (tp) REVERT: W 12 ASN cc_start: 0.7622 (t0) cc_final: 0.7334 (t0) REVERT: W 61 LYS cc_start: 0.8422 (mtpp) cc_final: 0.8094 (mtpp) REVERT: W 68 LYS cc_start: 0.8446 (mtmm) cc_final: 0.8171 (mtpp) REVERT: W 69 TYR cc_start: 0.8202 (m-80) cc_final: 0.7458 (m-80) REVERT: W 83 GLU cc_start: 0.7545 (mt-10) cc_final: 0.7202 (mt-10) REVERT: W 85 ILE cc_start: 0.8651 (tt) cc_final: 0.8199 (tp) REVERT: W 118 LYS cc_start: 0.8423 (tptm) cc_final: 0.7625 (tptm) REVERT: W 163 VAL cc_start: 0.8542 (t) cc_final: 0.8313 (m) REVERT: W 176 MET cc_start: 0.6557 (mtt) cc_final: 0.5725 (mtt) REVERT: W 180 LEU cc_start: 0.8464 (OUTLIER) cc_final: 0.8199 (tp) REVERT: W 183 ARG cc_start: 0.7443 (tpp80) cc_final: 0.6937 (tpp-160) REVERT: W 191 LYS cc_start: 0.8436 (mtpt) cc_final: 0.7966 (mtpt) REVERT: W 208 ILE cc_start: 0.8744 (pt) cc_final: 0.8278 (tp) REVERT: W 211 ASP cc_start: 0.8048 (m-30) cc_final: 0.7805 (t0) REVERT: W 215 LYS cc_start: 0.8136 (mmtt) cc_final: 0.7642 (mmtt) REVERT: W 223 PHE cc_start: 0.8461 (t80) cc_final: 0.8083 (t80) REVERT: W 241 GLU cc_start: 0.7367 (pp20) cc_final: 0.7116 (pp20) REVERT: W 252 ASN cc_start: 0.8884 (p0) cc_final: 0.8181 (p0) REVERT: W 253 GLU cc_start: 0.8005 (mp0) cc_final: 0.7379 (mp0) REVERT: W 260 THR cc_start: 0.8562 (m) cc_final: 0.8235 (t) REVERT: W 276 GLU cc_start: 0.7946 (tt0) cc_final: 0.7440 (tt0) REVERT: W 280 ASN cc_start: 0.8466 (m110) cc_final: 0.8164 (m110) REVERT: W 281 SER cc_start: 0.8211 (t) cc_final: 0.7453 (m) REVERT: W 284 LYS cc_start: 0.8203 (mttm) cc_final: 0.7836 (mttm) REVERT: W 290 ARG cc_start: 0.8247 (mtt90) cc_final: 0.7806 (mmt90) REVERT: W 299 MET cc_start: 0.7012 (mmm) cc_final: 0.6651 (mmm) REVERT: W 320 LEU cc_start: 0.8330 (mp) cc_final: 0.8083 (tp) REVERT: W 336 LYS cc_start: 0.7997 (tttp) cc_final: 0.7649 (tttp) REVERT: W 373 LYS cc_start: 0.7757 (mmmm) cc_final: 0.7072 (tppt) outliers start: 110 outliers final: 77 residues processed: 1446 average time/residue: 0.4881 time to fit residues: 1061.9349 Evaluate side-chains 1489 residues out of total 3056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 98 poor density : 1391 time to evaluate : 2.993 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 529 VAL Chi-restraints excluded: chain B residue 536 HIS Chi-restraints excluded: chain B residue 538 MET Chi-restraints excluded: chain B residue 539 HIS Chi-restraints excluded: chain B residue 604 GLU Chi-restraints excluded: chain 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 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 89 THR Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 165 ILE Chi-restraints excluded: chain J residue 226 GLU Chi-restraints excluded: chain J residue 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 215 LYS 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 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 215 LYS Chi-restraints excluded: chain M residue 219 VAL Chi-restraints excluded: chain M residue 293 LEU Chi-restraints excluded: chain M residue 350 SER 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 134 VAL 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 267 ILE 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 30 VAL Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 107 GLU Chi-restraints excluded: chain R residue 124 PHE Chi-restraints excluded: chain R residue 152 VAL Chi-restraints excluded: chain R residue 165 ILE 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 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 30 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 349 LEU Chi-restraints excluded: chain U residue 14 SER Chi-restraints excluded: chain U residue 17 VAL Chi-restraints excluded: chain U residue 34 ILE Chi-restraints excluded: chain U residue 107 GLU Chi-restraints excluded: chain U residue 159 VAL Chi-restraints excluded: chain U residue 165 ILE Chi-restraints excluded: chain U residue 202 THR Chi-restraints excluded: chain U residue 242 LEU Chi-restraints excluded: chain U residue 259 GLU Chi-restraints excluded: chain U residue 326 LYS Chi-restraints excluded: chain W residue 8 LEU Chi-restraints excluded: chain W residue 65 LEU Chi-restraints excluded: chain W residue 107 GLU Chi-restraints excluded: chain W residue 132 MET Chi-restraints excluded: chain W residue 136 ILE Chi-restraints excluded: chain W residue 151 ILE Chi-restraints excluded: chain W residue 165 ILE Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain W residue 269 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 4 optimal weight: 0.0970 chunk 79 optimal weight: 0.5980 chunk 327 optimal weight: 0.9990 chunk 189 optimal weight: 5.9990 chunk 257 optimal weight: 0.9980 chunk 259 optimal weight: 0.1980 chunk 5 optimal weight: 6.9990 chunk 144 optimal weight: 0.8980 chunk 267 optimal weight: 0.6980 chunk 288 optimal weight: 5.9990 chunk 22 optimal weight: 0.9990 overall best weight: 0.4978 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 536 HIS A 612 HIS A 615 GLN C 522 GLN C 534 ASN ** 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 161 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 173 HIS ** N 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 59 GLN ** S 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 115 ASN ** S 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 280 ASN U 88 HIS U 115 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3686 r_free = 0.3686 target = 0.121336 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3445 r_free = 0.3445 target = 0.104464 restraints weight = 56153.048| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.3494 r_free = 0.3494 target = 0.107791 restraints weight = 26398.843| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3524 r_free = 0.3524 target = 0.109891 restraints weight = 15092.430| |-----------------------------------------------------------------------------| r_work (final): 0.3516 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7315 moved from start: 0.5754 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 28924 Z= 0.137 Angle : 0.813 13.267 39240 Z= 0.384 Chirality : 0.048 0.277 4380 Planarity : 0.004 0.052 5032 Dihedral : 6.446 98.043 4016 Min Nonbonded Distance : 1.867 Molprobity Statistics. All-atom Clashscore : 14.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.04 % Favored : 94.96 % Rotamer: Outliers : 3.42 % Allowed : 29.38 % Favored : 67.21 % 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: -0.35 (0.15), residues: 3568 helix: 0.02 (0.13), residues: 1452 sheet: -1.23 (0.21), residues: 584 loop : 0.18 (0.18), residues: 1532 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.065 0.002 TRP R 340 HIS 0.019 0.001 HIS A 612 PHE 0.028 0.001 PHE U 352 TYR 0.032 0.002 TYR W 166 ARG 0.013 0.001 ARG R 206 Details of bonding type rmsd hydrogen bonds : bond 0.03276 ( 1120) hydrogen bonds : angle 5.19632 ( 2940) covalent geometry : bond 0.00318 (28924) covalent geometry : angle 0.81283 (39240) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 17048.68 seconds wall clock time: 297 minutes 17.32 seconds (17837.32 seconds total)