Starting phenix.real_space_refine on Thu May 29 09:35:02 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8h36_34452/05_2025/8h36_34452.cif Found real_map, /net/cci-nas-00/data/ceres_data/8h36_34452/05_2025/8h36_34452.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8h36_34452/05_2025/8h36_34452.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8h36_34452/05_2025/8h36_34452.map" model { file = "/net/cci-nas-00/data/ceres_data/8h36_34452/05_2025/8h36_34452.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8h36_34452/05_2025/8h36_34452.cif" } resolution = 4.6 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= 0.001 sd= 0.017 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 3798 atoms to isotropic. Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians Zn 6 6.06 5 S 190 5.16 5 C 18111 2.51 5 N 4969 2.21 5 O 5374 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 203 residue(s): 0.74s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 28650 Number of models: 1 Model: "" Number of chains: 10 Chain: "E" Number of atoms: 737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 737 Classifications: {'peptide': 89} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 87} Chain: "A" Number of atoms: 4582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 567, 4582 Classifications: {'peptide': 567} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 23, 'TRANS': 543} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'ARG:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "G" Number of atoms: 3150 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 3150 Classifications: {'peptide': 379} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 1 Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "C" Number of atoms: 5866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 720, 5866 Classifications: {'peptide': 720} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 17, 'TRANS': 702} Chain breaks: 1 Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 19 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 10 Chain: "B" Number of atoms: 4556 Number of conformers: 1 Conformer: "" Number of residues, atoms: 564, 4556 Classifications: {'peptide': 564} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 23, 'TRANS': 540} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'ARG:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "H" Number of atoms: 3150 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 3150 Classifications: {'peptide': 379} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 1 Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "F" Number of atoms: 5866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 720, 5866 Classifications: {'peptide': 720} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 17, 'TRANS': 702} Chain breaks: 1 Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 19 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 10 Chain: "D" Number of atoms: 737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 737 Classifications: {'peptide': 89} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 87} Chain: "E" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "D" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 197 SG CYS E 42 190.978 27.921 108.016 1.00135.97 S ATOM 216 SG CYS E 45 190.250 24.564 108.796 1.00137.74 S ATOM 511 SG CYS E 83 187.621 25.301 106.590 1.00118.07 S ATOM 440 SG CYS E 75 189.988 40.114 103.430 1.00115.91 S ATOM 607 SG CYS E 94 188.226 38.561 106.185 1.00129.19 S ATOM 283 SG CYS E 53 187.279 21.085 104.970 1.00143.05 S ATOM 306 SG CYS E 56 187.322 18.645 102.286 1.00146.03 S ATOM 390 SG CYS E 68 188.993 21.377 101.066 1.00133.77 S ATOM 28104 SG CYS D 42 57.346 116.104 119.947 1.00135.97 S ATOM 28123 SG CYS D 45 57.922 119.400 121.047 1.00137.74 S ATOM 28418 SG CYS D 83 60.281 119.160 118.458 1.00118.07 S ATOM 28347 SG CYS D 75 58.613 104.658 113.777 1.00115.91 S ATOM 28514 SG CYS D 94 60.606 106.033 116.467 1.00129.19 S ATOM 28190 SG CYS D 53 59.466 123.108 117.171 1.00143.05 S ATOM 28213 SG CYS D 56 59.010 126.113 115.039 1.00146.03 S ATOM 28297 SG CYS D 68 57.901 123.556 113.684 1.00133.77 S Time building chain proxies: 16.83, per 1000 atoms: 0.59 Number of scatterers: 28650 At special positions: 0 Unit cell: (247.752, 158.508, 158.508, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Zn 6 29.99 S 190 16.00 O 5374 8.00 N 4969 7.00 C 18111 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: 6.46 Conformation dependent library (CDL) restraints added in 3.3 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN D4001 " pdb="ZN ZN D4001 " - pdb=" ND1 HIS D 80 " pdb="ZN ZN D4001 " - pdb=" SG CYS D 42 " pdb="ZN ZN D4001 " - pdb=" SG CYS D 45 " pdb="ZN ZN D4001 " - pdb=" SG CYS D 83 " pdb=" ZN D4002 " pdb="ZN ZN D4002 " - pdb=" ND1 HIS D 77 " pdb="ZN ZN D4002 " - pdb=" SG CYS D 75 " pdb="ZN ZN D4002 " - pdb=" SG CYS D 94 " pdb=" ZN D4003 " pdb="ZN ZN D4003 " - pdb=" SG CYS D 53 " pdb="ZN ZN D4003 " - pdb=" SG CYS D 68 " pdb="ZN ZN D4003 " - pdb=" SG CYS D 56 " pdb="ZN ZN D4003 " - pdb=" ND1 HIS D 82 " pdb=" ZN E4001 " pdb="ZN ZN E4001 " - pdb=" ND1 HIS E 80 " pdb="ZN ZN E4001 " - pdb=" SG CYS E 42 " pdb="ZN ZN E4001 " - pdb=" SG CYS E 45 " pdb="ZN ZN E4001 " - pdb=" SG CYS E 83 " pdb=" ZN E4002 " pdb="ZN ZN E4002 " - pdb=" ND1 HIS E 77 " pdb="ZN ZN E4002 " - pdb=" SG CYS E 75 " pdb="ZN ZN E4002 " - pdb=" SG CYS E 94 " pdb=" ZN E4003 " pdb="ZN ZN E4003 " - pdb=" SG CYS E 68 " pdb="ZN ZN E4003 " - pdb=" SG CYS E 56 " pdb="ZN ZN E4003 " - pdb=" SG CYS E 53 " pdb="ZN ZN E4003 " - pdb=" ND1 HIS E 82 " Number of angles added : 12 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6730 Finding SS restraints... Secondary structure from input PDB file: 122 helices and 28 sheets defined 50.5% alpha, 11.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.77 Creating SS restraints... Processing helix chain 'E' and resid 81 through 88 Processing helix chain 'A' and resid 11 through 27 Processing helix chain 'A' and resid 45 through 53 removed outlier: 3.539A pdb=" N LEU A 49 " --> pdb=" O HIS A 45 " (cutoff:3.500A) Processing helix chain 'A' and resid 53 through 61 Processing helix chain 'A' and resid 64 through 68 Processing helix chain 'A' and resid 78 through 92 Processing helix chain 'A' and resid 100 through 112 Processing helix chain 'A' and resid 113 through 126 Processing helix chain 'A' and resid 132 through 144 Processing helix chain 'A' and resid 145 through 159 Processing helix chain 'A' and resid 159 through 164 Processing helix chain 'A' and resid 166 through 171 removed outlier: 3.920A pdb=" N MET A 170 " --> pdb=" O GLN A 166 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN A 171 " --> pdb=" O ASP A 167 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 166 through 171' Processing helix chain 'A' and resid 173 through 182 removed outlier: 3.540A pdb=" N SER A 182 " --> pdb=" O ILE A 178 " (cutoff:3.500A) Processing helix chain 'A' and resid 190 through 205 removed outlier: 4.168A pdb=" N VAL A 194 " --> pdb=" O LYS A 190 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ASN A 205 " --> pdb=" O TRP A 201 " (cutoff:3.500A) Processing helix chain 'A' and resid 205 through 210 Processing helix chain 'A' and resid 212 through 218 Processing helix chain 'A' and resid 228 through 234 removed outlier: 3.573A pdb=" N PHE A 234 " --> pdb=" O GLN A 230 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 250 Processing helix chain 'A' and resid 260 through 264 Processing helix chain 'G' and resid 339 through 348 Processing helix chain 'G' and resid 400 through 411 removed outlier: 3.592A pdb=" N GLU G 411 " --> pdb=" O HIS G 407 " (cutoff:3.500A) Processing helix chain 'G' and resid 435 through 439 Processing helix chain 'G' and resid 442 through 508 removed outlier: 3.562A pdb=" N LYS G 448 " --> pdb=" O ALA G 444 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LYS G 506 " --> pdb=" O GLU G 502 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR G 508 " --> pdb=" O TYR G 504 " (cutoff:3.500A) Processing helix chain 'G' and resid 521 through 580 removed outlier: 4.899A pdb=" N ASN G 527 " --> pdb=" O ARG G 523 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASP G 529 " --> pdb=" O MET G 525 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N LYS G 530 " --> pdb=" O HIS G 526 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N LEU G 531 " --> pdb=" O ASN G 527 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE G 559 " --> pdb=" O GLU G 555 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N ARG G 562 " --> pdb=" O GLU G 558 " (cutoff:3.500A) Proline residue: G 568 - end of helix Processing helix chain 'G' and resid 583 through 587 Processing helix chain 'G' and resid 590 through 598 Processing helix chain 'G' and resid 616 through 620 Processing helix chain 'G' and resid 630 through 638 Processing helix chain 'G' and resid 692 through 702 Processing helix chain 'C' and resid 26 through 46 Processing helix chain 'C' and resid 48 through 52 removed outlier: 4.320A pdb=" N GLY C 51 " --> pdb=" O ASN C 48 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LEU C 52 " --> pdb=" O ASN C 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 48 through 52' Processing helix chain 'C' and resid 53 through 67 removed outlier: 3.679A pdb=" N LEU C 57 " --> pdb=" O SER C 53 " (cutoff:3.500A) Processing helix chain 'C' and resid 70 through 98 removed outlier: 3.777A pdb=" N TYR C 74 " --> pdb=" O GLY C 70 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N ASN C 98 " --> pdb=" O LEU C 94 " (cutoff:3.500A) Processing helix chain 'C' and resid 100 through 123 Processing helix chain 'C' and resid 123 through 130 Processing helix chain 'C' and resid 138 through 151 Processing helix chain 'C' and resid 154 through 174 removed outlier: 3.647A pdb=" N ASP C 159 " --> pdb=" O GLY C 155 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N HIS C 160 " --> pdb=" O CYS C 156 " (cutoff:3.500A) Processing helix chain 'C' and resid 179 through 193 removed outlier: 3.978A pdb=" N ILE C 183 " --> pdb=" O ASP C 179 " (cutoff:3.500A) Processing helix chain 'C' and resid 198 through 205 removed outlier: 3.780A pdb=" N GLU C 203 " --> pdb=" O SER C 199 " (cutoff:3.500A) Processing helix chain 'C' and resid 205 through 226 removed outlier: 3.700A pdb=" N GLU C 211 " --> pdb=" O ALA C 207 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA C 226 " --> pdb=" O GLN C 222 " (cutoff:3.500A) Processing helix chain 'C' and resid 229 through 248 removed outlier: 3.952A pdb=" N LYS C 235 " --> pdb=" O SER C 231 " (cutoff:3.500A) Processing helix chain 'C' and resid 256 through 269 Processing helix chain 'C' and resid 272 through 279 removed outlier: 3.657A pdb=" N ILE C 276 " --> pdb=" O HIS C 272 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL C 277 " --> pdb=" O MET C 273 " (cutoff:3.500A) Processing helix chain 'C' and resid 283 through 291 removed outlier: 3.836A pdb=" N LYS C 289 " --> pdb=" O VAL C 285 " (cutoff:3.500A) Processing helix chain 'C' and resid 292 through 304 removed outlier: 3.630A pdb=" N LEU C 296 " --> pdb=" O LYS C 292 " (cutoff:3.500A) Processing helix chain 'C' and resid 308 through 329 removed outlier: 3.733A pdb=" N CYS C 316 " --> pdb=" O THR C 312 " (cutoff:3.500A) Processing helix chain 'C' and resid 337 through 359 Processing helix chain 'C' and resid 363 through 378 removed outlier: 3.503A pdb=" N PHE C 377 " --> pdb=" O ASP C 373 " (cutoff:3.500A) Processing helix chain 'C' and resid 383 through 398 removed outlier: 4.397A pdb=" N LYS C 398 " --> pdb=" O ASP C 394 " (cutoff:3.500A) Processing helix chain 'C' and resid 405 through 421 removed outlier: 3.690A pdb=" N PHE C 421 " --> pdb=" O VAL C 417 " (cutoff:3.500A) Processing helix chain 'C' and resid 424 through 441 removed outlier: 3.790A pdb=" N PHE C 428 " --> pdb=" O GLU C 424 " (cutoff:3.500A) Processing helix chain 'C' and resid 449 through 462 removed outlier: 4.030A pdb=" N ASN C 453 " --> pdb=" O ASP C 449 " (cutoff:3.500A) Processing helix chain 'C' and resid 467 through 495 removed outlier: 3.572A pdb=" N PHE C 474 " --> pdb=" O LEU C 470 " (cutoff:3.500A) Processing helix chain 'C' and resid 525 through 542 Processing helix chain 'C' and resid 598 through 608 Processing helix chain 'C' and resid 612 through 619 Processing helix chain 'C' and resid 624 through 636 Processing helix chain 'C' and resid 684 through 711 removed outlier: 3.784A pdb=" N GLU C 704 " --> pdb=" O LYS C 700 " (cutoff:3.500A) Processing helix chain 'C' and resid 721 through 730 removed outlier: 3.963A pdb=" N GLU C 725 " --> pdb=" O VAL C 721 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU C 730 " --> pdb=" O VAL C 726 " (cutoff:3.500A) Processing helix chain 'C' and resid 737 through 746 removed outlier: 3.851A pdb=" N GLU C 746 " --> pdb=" O LYS C 742 " (cutoff:3.500A) Processing helix chain 'C' and resid 747 through 751 removed outlier: 3.788A pdb=" N GLU C 750 " --> pdb=" O GLY C 747 " (cutoff:3.500A) Processing helix chain 'B' and resid 11 through 27 removed outlier: 3.676A pdb=" N GLU B 19 " --> pdb=" O VAL B 15 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLN B 27 " --> pdb=" O LEU B 23 " (cutoff:3.500A) Processing helix chain 'B' and resid 45 through 53 Processing helix chain 'B' and resid 53 through 61 Processing helix chain 'B' and resid 64 through 69 removed outlier: 3.546A pdb=" N LYS B 68 " --> pdb=" O LEU B 64 " (cutoff:3.500A) Processing helix chain 'B' and resid 78 through 91 Processing helix chain 'B' and resid 100 through 112 Processing helix chain 'B' and resid 113 through 126 Processing helix chain 'B' and resid 132 through 144 Processing helix chain 'B' and resid 145 through 159 Processing helix chain 'B' and resid 159 through 164 Processing helix chain 'B' and resid 166 through 171 removed outlier: 3.977A pdb=" N MET B 170 " --> pdb=" O GLN B 166 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLN B 171 " --> pdb=" O ASP B 167 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 166 through 171' Processing helix chain 'B' and resid 173 through 183 removed outlier: 3.642A pdb=" N ASP B 179 " --> pdb=" O ASP B 175 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N ILE B 180 " --> pdb=" O LEU B 176 " (cutoff:3.500A) Processing helix chain 'B' and resid 190 through 203 removed outlier: 4.185A pdb=" N VAL B 194 " --> pdb=" O LYS B 190 " (cutoff:3.500A) Processing helix chain 'B' and resid 205 through 210 Processing helix chain 'B' and resid 212 through 218 Processing helix chain 'B' and resid 229 through 234 Processing helix chain 'B' and resid 241 through 247 removed outlier: 3.744A pdb=" N VAL B 245 " --> pdb=" O ASP B 241 " (cutoff:3.500A) Processing helix chain 'H' and resid 341 through 347 Processing helix chain 'H' and resid 400 through 410 Processing helix chain 'H' and resid 435 through 439 Processing helix chain 'H' and resid 442 through 508 removed outlier: 3.713A pdb=" N LYS H 506 " --> pdb=" O GLU H 502 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR H 508 " --> pdb=" O TYR H 504 " (cutoff:3.500A) Processing helix chain 'H' and resid 521 through 581 removed outlier: 5.021A pdb=" N ASN H 527 " --> pdb=" O ARG H 523 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N TYR H 528 " --> pdb=" O ILE H 524 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N ILE H 559 " --> pdb=" O GLU H 555 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ARG H 562 " --> pdb=" O GLU H 558 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LYS H 567 " --> pdb=" O MET H 563 " (cutoff:3.500A) Proline residue: H 568 - end of helix Processing helix chain 'H' and resid 584 through 588 removed outlier: 3.903A pdb=" N GLY H 588 " --> pdb=" O THR H 585 " (cutoff:3.500A) Processing helix chain 'H' and resid 590 through 600 Processing helix chain 'H' and resid 616 through 620 Processing helix chain 'H' and resid 630 through 639 Processing helix chain 'H' and resid 690 through 701 removed outlier: 3.936A pdb=" N HIS H 700 " --> pdb=" O LEU H 696 " (cutoff:3.500A) Processing helix chain 'F' and resid 26 through 46 Processing helix chain 'F' and resid 48 through 52 removed outlier: 4.320A pdb=" N GLY F 51 " --> pdb=" O ASN F 48 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LEU F 52 " --> pdb=" O ASN F 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 48 through 52' Processing helix chain 'F' and resid 53 through 67 removed outlier: 3.580A pdb=" N LEU F 57 " --> pdb=" O SER F 53 " (cutoff:3.500A) Processing helix chain 'F' and resid 69 through 95 Processing helix chain 'F' and resid 100 through 123 Processing helix chain 'F' and resid 123 through 130 Processing helix chain 'F' and resid 138 through 151 Processing helix chain 'F' and resid 154 through 174 removed outlier: 3.650A pdb=" N ASP F 159 " --> pdb=" O GLY F 155 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N HIS F 160 " --> pdb=" O CYS F 156 " (cutoff:3.500A) Processing helix chain 'F' and resid 179 through 193 removed outlier: 3.979A pdb=" N ILE F 183 " --> pdb=" O ASP F 179 " (cutoff:3.500A) Processing helix chain 'F' and resid 198 through 205 removed outlier: 3.779A pdb=" N GLU F 203 " --> pdb=" O SER F 199 " (cutoff:3.500A) Processing helix chain 'F' and resid 205 through 226 removed outlier: 3.700A pdb=" N GLU F 211 " --> pdb=" O ALA F 207 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA F 226 " --> pdb=" O GLN F 222 " (cutoff:3.500A) Processing helix chain 'F' and resid 229 through 250 removed outlier: 3.952A pdb=" N LYS F 235 " --> pdb=" O SER F 231 " (cutoff:3.500A) Processing helix chain 'F' and resid 253 through 255 No H-bonds generated for 'chain 'F' and resid 253 through 255' Processing helix chain 'F' and resid 256 through 279 removed outlier: 3.554A pdb=" N ILE F 260 " --> pdb=" O THR F 256 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LYS F 274 " --> pdb=" O SER F 270 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N THR F 275 " --> pdb=" O LYS F 271 " (cutoff:3.500A) Processing helix chain 'F' and resid 283 through 291 removed outlier: 3.836A pdb=" N LYS F 289 " --> pdb=" O VAL F 285 " (cutoff:3.500A) Processing helix chain 'F' and resid 292 through 304 removed outlier: 3.632A pdb=" N LEU F 296 " --> pdb=" O LYS F 292 " (cutoff:3.500A) Processing helix chain 'F' and resid 308 through 329 removed outlier: 3.733A pdb=" N CYS F 316 " --> pdb=" O THR F 312 " (cutoff:3.500A) Processing helix chain 'F' and resid 337 through 359 Processing helix chain 'F' and resid 363 through 378 removed outlier: 3.503A pdb=" N PHE F 377 " --> pdb=" O ASP F 373 " (cutoff:3.500A) Processing helix chain 'F' and resid 383 through 398 removed outlier: 4.397A pdb=" N LYS F 398 " --> pdb=" O ASP F 394 " (cutoff:3.500A) Processing helix chain 'F' and resid 405 through 421 removed outlier: 3.690A pdb=" N PHE F 421 " --> pdb=" O VAL F 417 " (cutoff:3.500A) Processing helix chain 'F' and resid 424 through 441 removed outlier: 3.790A pdb=" N PHE F 428 " --> pdb=" O GLU F 424 " (cutoff:3.500A) Processing helix chain 'F' and resid 449 through 462 removed outlier: 4.030A pdb=" N ASN F 453 " --> pdb=" O ASP F 449 " (cutoff:3.500A) Processing helix chain 'F' and resid 466 through 493 Processing helix chain 'F' and resid 525 through 542 Processing helix chain 'F' and resid 598 through 608 Processing helix chain 'F' and resid 612 through 619 Processing helix chain 'F' and resid 624 through 636 Processing helix chain 'F' and resid 684 through 711 removed outlier: 3.715A pdb=" N GLU F 704 " --> pdb=" O LYS F 700 " (cutoff:3.500A) Processing helix chain 'F' and resid 721 through 730 removed outlier: 3.964A pdb=" N GLU F 725 " --> pdb=" O VAL F 721 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU F 730 " --> pdb=" O VAL F 726 " (cutoff:3.500A) Processing helix chain 'F' and resid 737 through 746 removed outlier: 3.851A pdb=" N GLU F 746 " --> pdb=" O LYS F 742 " (cutoff:3.500A) Processing helix chain 'F' and resid 747 through 751 removed outlier: 3.797A pdb=" N GLU F 750 " --> pdb=" O GLY F 747 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG F 751 " --> pdb=" O LEU F 748 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 747 through 751' Processing helix chain 'D' and resid 81 through 86 Processing helix chain 'D' and resid 87 through 89 No H-bonds generated for 'chain 'D' and resid 87 through 89' Processing sheet with id=AA1, first strand: chain 'C' and resid 502 through 503 removed outlier: 3.548A pdb=" N ASP C 502 " --> pdb=" O LYS E 25 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N ASP C 558 " --> pdb=" O LYS E 25 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'C' and resid 506 through 509 removed outlier: 3.621A pdb=" N LEU C 508 " --> pdb=" O ALA E 31 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N TRP E 33 " --> pdb=" O LEU C 508 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N LEU E 32 " --> pdb=" O THR C 549 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR C 549 " --> pdb=" O LEU E 32 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLN C 547 " --> pdb=" O ALA E 34 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'E' and resid 70 through 72 Processing sheet with id=AA4, first strand: chain 'A' and resid 40 through 44 removed outlier: 6.196A pdb=" N VAL A 34 " --> pdb=" O VAL A 72 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 294 through 298 removed outlier: 3.580A pdb=" N LYS A 294 " --> pdb=" O SER A 289 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N SER A 285 " --> pdb=" O LEU A 298 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 306 through 312 removed outlier: 3.700A pdb=" N HIS A 306 " --> pdb=" O GLN A 324 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N VAL A 308 " --> pdb=" O GLY A 322 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N GLY A 322 " --> pdb=" O VAL A 308 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N THR A 310 " --> pdb=" O ILE A 320 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N ILE A 320 " --> pdb=" O THR A 310 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N VAL A 312 " --> pdb=" O ILE A 318 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N ILE A 318 " --> pdb=" O VAL A 312 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 306 through 312 removed outlier: 3.700A pdb=" N HIS A 306 " --> pdb=" O GLN A 324 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N VAL A 308 " --> pdb=" O GLY A 322 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N GLY A 322 " --> pdb=" O VAL A 308 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N THR A 310 " --> pdb=" O ILE A 320 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N ILE A 320 " --> pdb=" O THR A 310 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N VAL A 312 " --> pdb=" O ILE A 318 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N ILE A 318 " --> pdb=" O VAL A 312 " (cutoff:3.500A) removed outlier: 5.250A pdb=" N ILE A 318 " --> pdb=" O PHE A 353 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N THR A 359 " --> pdb=" O ASP A 354 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 374 through 378 removed outlier: 3.688A pdb=" N ILE A 382 " --> pdb=" O TYR A 402 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N VAL A 399 " --> pdb=" O VAL A 412 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 423 through 427 removed outlier: 3.674A pdb=" N ALA A 423 " --> pdb=" O MET A 434 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 460 through 467 removed outlier: 5.456A pdb=" N PHE A 461 " --> pdb=" O GLY A 476 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N GLY A 476 " --> pdb=" O PHE A 461 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ALA A 465 " --> pdb=" O PHE A 472 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ALA A 513 " --> pdb=" O VAL A 499 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N ILE A 501 " --> pdb=" O MET A 511 " (cutoff:3.500A) removed outlier: 5.101A pdb=" N MET A 511 " --> pdb=" O ILE A 501 " (cutoff:3.500A) removed outlier: 7.104A pdb=" N ASP A 503 " --> pdb=" O TRP A 509 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TRP A 509 " --> pdb=" O ASP A 503 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 527 through 530 removed outlier: 5.308A pdb=" N LEU A 534 " --> pdb=" O TYR A 554 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N TYR A 554 " --> pdb=" O LEU A 534 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N VAL A 536 " --> pdb=" O TYR A 552 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N TYR A 552 " --> pdb=" O VAL A 536 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N VAL A 550 " --> pdb=" O MET A 538 " (cutoff:3.500A) removed outlier: 7.864A pdb=" N TYR A 549 " --> pdb=" O HIS A 566 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N HIS A 566 " --> pdb=" O TYR A 549 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N THR A 551 " --> pdb=" O ARG A 564 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'G' and resid 355 through 359 removed outlier: 3.512A pdb=" N LYS G 379 " --> pdb=" O LEU G 372 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASN G 377 " --> pdb=" O LYS G 374 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'G' and resid 679 through 680 removed outlier: 3.626A pdb=" N GLY G 680 " --> pdb=" O ASN G 673 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N TYR G 657 " --> pdb=" O ILE G 672 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N THR G 645 " --> pdb=" O VAL G 662 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 645 through 646 Processing sheet with id=AB6, first strand: chain 'B' and resid 40 through 44 Processing sheet with id=AB7, first strand: chain 'B' and resid 294 through 298 removed outlier: 3.672A pdb=" N LYS B 294 " --> pdb=" O SER B 289 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N SER B 285 " --> pdb=" O LEU B 298 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N VAL B 286 " --> pdb=" O ILE B 272 " (cutoff:3.500A) removed outlier: 4.801A pdb=" N ILE B 272 " --> pdb=" O VAL B 286 " (cutoff:3.500A) removed outlier: 7.171A pdb=" N TYR B 288 " --> pdb=" O ILE B 270 " (cutoff:3.500A) removed outlier: 5.498A pdb=" N ILE B 270 " --> pdb=" O TYR B 288 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 311 through 312 removed outlier: 5.454A pdb=" N ILE B 318 " --> pdb=" O PHE B 353 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 324 through 325 Processing sheet with id=AC1, first strand: chain 'B' and resid 374 through 378 removed outlier: 3.624A pdb=" N ILE B 385 " --> pdb=" O SER B 374 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 423 through 427 removed outlier: 3.630A pdb=" N ALA B 423 " --> pdb=" O MET B 434 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 463 through 467 removed outlier: 3.694A pdb=" N GLU B 500 " --> pdb=" O TYR B 473 " (cutoff:3.500A) removed outlier: 7.538A pdb=" N VAL B 499 " --> pdb=" O ALA B 512 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ALA B 512 " --> pdb=" O VAL B 499 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLU B 508 " --> pdb=" O ASP B 503 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 524 through 530 removed outlier: 3.664A pdb=" N ARG B 539 " --> pdb=" O CYS B 524 " (cutoff:3.500A) removed outlier: 5.666A pdb=" N LEU B 534 " --> pdb=" O TYR B 554 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N TYR B 554 " --> pdb=" O LEU B 534 " (cutoff:3.500A) removed outlier: 8.023A pdb=" N TYR B 549 " --> pdb=" O HIS B 566 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N HIS B 566 " --> pdb=" O TYR B 549 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N THR B 551 " --> pdb=" O ARG B 564 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ARG B 564 " --> pdb=" O THR B 551 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'H' and resid 355 through 359 removed outlier: 3.511A pdb=" N LYS H 379 " --> pdb=" O LEU H 372 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASN H 377 " --> pdb=" O LYS H 374 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'H' and resid 678 through 680 removed outlier: 3.836A pdb=" N TYR H 657 " --> pdb=" O ILE H 672 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N THR H 645 " --> pdb=" O VAL H 662 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'F' and resid 502 through 503 removed outlier: 3.536A pdb=" N ASP F 502 " --> pdb=" O LYS D 25 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N ASP F 558 " --> pdb=" O LYS D 25 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'F' and resid 506 through 509 removed outlier: 5.900A pdb=" N ARG F 506 " --> pdb=" O ALA D 31 " (cutoff:3.500A) removed outlier: 7.211A pdb=" N TRP D 33 " --> pdb=" O ARG F 506 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N LEU F 508 " --> pdb=" O TRP D 33 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N LEU D 32 " --> pdb=" O THR F 549 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR F 549 " --> pdb=" O LEU D 32 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLN F 547 " --> pdb=" O ALA D 34 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'F' and resid 645 through 646 Processing sheet with id=AD1, first strand: chain 'D' and resid 70 through 72 1435 hydrogen bonds defined for protein. 4152 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 10.96 Time building geometry restraints manager: 7.59 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.15 - 1.28: 4808 1.28 - 1.42: 7325 1.42 - 1.55: 16747 1.55 - 1.68: 33 1.68 - 1.81: 298 Bond restraints: 29211 Sorted by residual: bond pdb=" CA TYR C 58 " pdb=" C TYR C 58 " ideal model delta sigma weight residual 1.523 1.419 0.104 1.35e-02 5.49e+03 5.97e+01 bond pdb=" CA TYR C 62 " pdb=" C TYR C 62 " ideal model delta sigma weight residual 1.523 1.419 0.104 1.35e-02 5.49e+03 5.94e+01 bond pdb=" CA PHE C 54 " pdb=" C PHE C 54 " ideal model delta sigma weight residual 1.522 1.419 0.104 1.37e-02 5.33e+03 5.73e+01 bond pdb=" C VAL C 264 " pdb=" O VAL C 264 " ideal model delta sigma weight residual 1.237 1.313 -0.077 1.12e-02 7.97e+03 4.71e+01 bond pdb=" CA GLU C 55 " pdb=" C GLU C 55 " ideal model delta sigma weight residual 1.524 1.435 0.088 1.29e-02 6.01e+03 4.68e+01 ... (remaining 29206 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.45: 37686 2.45 - 4.91: 1567 4.91 - 7.36: 129 7.36 - 9.82: 19 9.82 - 12.27: 4 Bond angle restraints: 39405 Sorted by residual: angle pdb=" N HIS F 67 " pdb=" CA HIS F 67 " pdb=" C HIS F 67 " ideal model delta sigma weight residual 112.97 100.70 12.27 1.06e+00 8.90e-01 1.34e+02 angle pdb=" N GLU C 55 " pdb=" CA GLU C 55 " pdb=" C GLU C 55 " ideal model delta sigma weight residual 111.36 99.86 11.50 1.09e+00 8.42e-01 1.11e+02 angle pdb=" N PHE F 466 " pdb=" CA PHE F 466 " pdb=" C PHE F 466 " ideal model delta sigma weight residual 114.56 102.45 12.11 1.27e+00 6.20e-01 9.09e+01 angle pdb=" N ARG F 90 " pdb=" CA ARG F 90 " pdb=" C ARG F 90 " ideal model delta sigma weight residual 111.07 102.05 9.02 1.07e+00 8.73e-01 7.11e+01 angle pdb=" N LYS C 72 " pdb=" CA LYS C 72 " pdb=" C LYS C 72 " ideal model delta sigma weight residual 111.33 102.29 9.04 1.21e+00 6.83e-01 5.58e+01 ... (remaining 39400 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.92: 15801 17.92 - 35.83: 1183 35.83 - 53.75: 534 53.75 - 71.66: 212 71.66 - 89.58: 52 Dihedral angle restraints: 17782 sinusoidal: 7407 harmonic: 10375 Sorted by residual: dihedral pdb=" C ARG C 90 " pdb=" N ARG C 90 " pdb=" CA ARG C 90 " pdb=" CB ARG C 90 " ideal model delta harmonic sigma weight residual -122.60 -106.44 -16.16 0 2.50e+00 1.60e-01 4.18e+01 dihedral pdb=" C HIS C 84 " pdb=" N HIS C 84 " pdb=" CA HIS C 84 " pdb=" CB HIS C 84 " ideal model delta harmonic sigma weight residual -122.60 -109.36 -13.24 0 2.50e+00 1.60e-01 2.80e+01 dihedral pdb=" C ARG F 266 " pdb=" N ARG F 266 " pdb=" CA ARG F 266 " pdb=" CB ARG F 266 " ideal model delta harmonic sigma weight residual -122.60 -135.83 13.23 0 2.50e+00 1.60e-01 2.80e+01 ... (remaining 17779 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.092: 3626 0.092 - 0.185: 557 0.185 - 0.277: 97 0.277 - 0.369: 20 0.369 - 0.461: 6 Chirality restraints: 4306 Sorted by residual: chirality pdb=" CA VAL C 264 " pdb=" N VAL C 264 " pdb=" C VAL C 264 " pdb=" CB VAL C 264 " both_signs ideal model delta sigma weight residual False 2.44 2.90 -0.46 2.00e-01 2.50e+01 5.32e+00 chirality pdb=" CA ARG C 90 " pdb=" N ARG C 90 " pdb=" C ARG C 90 " pdb=" CB ARG C 90 " both_signs ideal model delta sigma weight residual False 2.51 2.93 -0.42 2.00e-01 2.50e+01 4.37e+00 chirality pdb=" CA ARG F 266 " pdb=" N ARG F 266 " pdb=" C ARG F 266 " pdb=" CB ARG F 266 " both_signs ideal model delta sigma weight residual False 2.51 2.11 0.40 2.00e-01 2.50e+01 3.98e+00 ... (remaining 4303 not shown) Planarity restraints: 5063 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA TRP D 27 " 0.026 2.00e-02 2.50e+03 4.89e-02 2.39e+01 pdb=" C TRP D 27 " -0.085 2.00e-02 2.50e+03 pdb=" O TRP D 27 " 0.030 2.00e-02 2.50e+03 pdb=" N ASN D 28 " 0.029 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA TRP E 27 " 0.026 2.00e-02 2.50e+03 4.88e-02 2.38e+01 pdb=" C TRP E 27 " -0.084 2.00e-02 2.50e+03 pdb=" O TRP E 27 " 0.030 2.00e-02 2.50e+03 pdb=" N ASN E 28 " 0.029 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLU C 71 " -0.022 2.00e-02 2.50e+03 4.48e-02 2.00e+01 pdb=" C GLU C 71 " 0.077 2.00e-02 2.50e+03 pdb=" O GLU C 71 " -0.030 2.00e-02 2.50e+03 pdb=" N LYS C 72 " -0.026 2.00e-02 2.50e+03 ... (remaining 5060 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 2646 2.74 - 3.28: 29752 3.28 - 3.82: 48758 3.82 - 4.36: 58675 4.36 - 4.90: 94170 Nonbonded interactions: 234001 Sorted by model distance: nonbonded pdb=" OG1 THR C 404 " pdb=" OE2 GLU C 407 " model vdw 2.201 3.040 nonbonded pdb=" OG1 THR F 404 " pdb=" OE2 GLU F 407 " model vdw 2.202 3.040 nonbonded pdb=" ND2 ASN B 358 " pdb=" O LEU B 591 " model vdw 2.207 3.120 nonbonded pdb=" CD ARG B 154 " pdb=" NE2 GLN B 357 " model vdw 2.221 3.520 nonbonded pdb=" OG1 THR F 612 " pdb=" O ASN F 655 " model vdw 2.237 3.040 ... (remaining 233996 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and resid 7 through 602) selection = (chain 'B' and (resid 7 through 495 or resid 497 through 602)) } ncs_group { reference = chain 'C' selection = chain 'F' } ncs_group { reference = chain 'D' selection = chain 'E' } ncs_group { reference = chain 'G' selection = chain 'H' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 6.140 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.200 Construct map_model_manager: 0.020 Extract box with map and model: 1.050 Check model and map are aligned: 0.200 Set scattering table: 0.260 Process input model: 66.880 Find NCS groups from input model: 0.850 Set up NCS constraints: 0.160 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: 0.020 Load rotamer database and sin/cos tables:2.810 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 78.590 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5212 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 0.277 29233 Z= 0.596 Angle : 1.079 25.280 39417 Z= 0.743 Chirality : 0.071 0.461 4306 Planarity : 0.004 0.063 5063 Dihedral : 17.132 89.575 11052 Min Nonbonded Distance : 2.201 Molprobity Statistics. All-atom Clashscore : 13.04 Ramachandran Plot: Outliers : 1.50 % Allowed : 8.78 % Favored : 89.73 % Rotamer: Outliers : 14.08 % Allowed : 8.75 % Favored : 77.17 % Cbeta Deviations : 0.45 % 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: -3.21 (0.12), residues: 3475 helix: -1.47 (0.11), residues: 1626 sheet: -1.26 (0.26), residues: 343 loop : -3.09 (0.14), residues: 1506 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP E 35 HIS 0.011 0.001 HIS C 701 PHE 0.008 0.001 PHE H 398 TYR 0.018 0.001 TYR G 698 ARG 0.007 0.000 ARG H 358 Details of bonding type rmsd hydrogen bonds : bond 0.17008 ( 1434) hydrogen bonds : angle 6.97811 ( 4152) metal coordination : bond 0.15828 ( 22) metal coordination : angle 17.85190 ( 12) covalent geometry : bond 0.00768 (29211) covalent geometry : angle 1.03305 (39405) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1444 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 446 poor density : 998 time to evaluate : 2.855 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 50 MET cc_start: 0.3908 (OUTLIER) cc_final: 0.3594 (ptt) REVERT: E 54 ILE cc_start: 0.6589 (OUTLIER) cc_final: 0.6384 (pt) REVERT: E 55 GLU cc_start: 0.5990 (OUTLIER) cc_final: 0.5628 (tt0) REVERT: A 13 TYR cc_start: 0.8291 (t80) cc_final: 0.7738 (t80) REVERT: A 20 GLN cc_start: 0.7998 (tp40) cc_final: 0.7627 (tm-30) REVERT: A 27 GLN cc_start: 0.7098 (tp40) cc_final: 0.6582 (tp40) REVERT: A 30 PHE cc_start: 0.5933 (m-80) cc_final: 0.5615 (m-80) REVERT: A 32 ASP cc_start: 0.7171 (p0) cc_final: 0.6783 (p0) REVERT: A 35 LEU cc_start: 0.8867 (mt) cc_final: 0.8665 (mt) REVERT: A 37 VAL cc_start: 0.7152 (OUTLIER) cc_final: 0.5738 (p) REVERT: A 38 GLU cc_start: 0.6921 (pm20) cc_final: 0.6437 (pm20) REVERT: A 42 PHE cc_start: 0.7174 (m-80) cc_final: 0.6801 (m-80) REVERT: A 46 LYS cc_start: 0.7141 (mttt) cc_final: 0.6766 (mtmm) REVERT: A 78 ASP cc_start: 0.8088 (t0) cc_final: 0.7879 (t70) REVERT: A 83 GLN cc_start: 0.8652 (tp40) cc_final: 0.8429 (mm-40) REVERT: A 96 MET cc_start: 0.6875 (pmm) cc_final: 0.6657 (pmm) REVERT: A 102 GLU cc_start: 0.8177 (pm20) cc_final: 0.7592 (pm20) REVERT: A 105 TYR cc_start: 0.8111 (t80) cc_final: 0.7595 (t80) REVERT: A 106 GLU cc_start: 0.8527 (tt0) cc_final: 0.7802 (tm-30) REVERT: A 117 LEU cc_start: 0.8617 (mt) cc_final: 0.7994 (tt) REVERT: A 120 CYS cc_start: 0.9093 (m) cc_final: 0.8357 (p) REVERT: A 121 ARG cc_start: 0.8594 (ttm170) cc_final: 0.7954 (mtm110) REVERT: A 122 GLU cc_start: 0.8474 (pp20) cc_final: 0.8195 (pp20) REVERT: A 124 LEU cc_start: 0.8972 (mt) cc_final: 0.8347 (pp) REVERT: A 133 CYS cc_start: 0.8331 (OUTLIER) cc_final: 0.6420 (t) REVERT: A 134 VAL cc_start: 0.8847 (OUTLIER) cc_final: 0.8516 (p) REVERT: A 139 PHE cc_start: 0.8000 (t80) cc_final: 0.7351 (t80) REVERT: A 141 ASP cc_start: 0.8659 (t0) cc_final: 0.8195 (t0) REVERT: A 145 CYS cc_start: 0.7822 (t) cc_final: 0.5782 (t) REVERT: A 149 LYS cc_start: 0.8095 (tttt) cc_final: 0.7832 (ttpp) REVERT: A 155 MET cc_start: 0.8132 (tpp) cc_final: 0.7494 (tpp) REVERT: A 157 GLU cc_start: 0.7868 (mm-30) cc_final: 0.7088 (mm-30) REVERT: A 169 PHE cc_start: 0.8470 (t80) cc_final: 0.7981 (t80) REVERT: A 181 LEU cc_start: 0.8741 (mt) cc_final: 0.8442 (mt) REVERT: A 184 ASP cc_start: 0.7623 (p0) cc_final: 0.7256 (t0) REVERT: A 191 GLU cc_start: 0.7267 (pp20) cc_final: 0.6882 (pp20) REVERT: A 219 GLN cc_start: 0.8563 (mm-40) cc_final: 0.8328 (mm-40) REVERT: A 257 PHE cc_start: 0.5139 (m-80) cc_final: 0.4664 (m-80) REVERT: A 275 SER cc_start: 0.4640 (OUTLIER) cc_final: 0.4340 (p) REVERT: A 283 TYR cc_start: 0.5863 (OUTLIER) cc_final: 0.4967 (m-80) REVERT: A 318 ILE cc_start: 0.8187 (mt) cc_final: 0.7890 (mm) REVERT: A 354 ASP cc_start: 0.6116 (t0) cc_final: 0.4327 (t0) REVERT: A 361 PHE cc_start: 0.6541 (m-80) cc_final: 0.6140 (m-80) REVERT: A 390 VAL cc_start: 0.0821 (OUTLIER) cc_final: 0.0460 (p) REVERT: A 507 ASN cc_start: 0.6749 (t0) cc_final: 0.6304 (t0) REVERT: A 573 TRP cc_start: 0.4828 (p90) cc_final: 0.4061 (p90) REVERT: G 332 GLU cc_start: 0.3809 (OUTLIER) cc_final: 0.3572 (tm-30) REVERT: G 341 GLU cc_start: 0.2205 (OUTLIER) cc_final: 0.0329 (pm20) REVERT: G 345 GLU cc_start: 0.2132 (OUTLIER) cc_final: 0.1551 (tm-30) REVERT: G 421 ASP cc_start: 0.3740 (OUTLIER) cc_final: 0.3353 (p0) REVERT: G 478 GLN cc_start: 0.8232 (OUTLIER) cc_final: 0.7846 (mm110) REVERT: G 487 PHE cc_start: 0.8835 (m-10) cc_final: 0.8183 (m-80) REVERT: G 492 LYS cc_start: 0.7958 (tppt) cc_final: 0.7619 (tppt) REVERT: G 532 LYS cc_start: 0.8796 (mmmt) cc_final: 0.8281 (mttp) REVERT: G 534 ARG cc_start: 0.8600 (ttt90) cc_final: 0.8136 (ttt90) REVERT: G 545 LEU cc_start: 0.8494 (mm) cc_final: 0.8156 (mt) REVERT: G 705 GLN cc_start: -0.3028 (OUTLIER) cc_final: -0.3479 (pt0) REVERT: G 713 THR cc_start: -0.2152 (OUTLIER) cc_final: -0.2357 (t) REVERT: C 38 LYS cc_start: 0.8990 (mtmt) cc_final: 0.8789 (pttm) REVERT: C 48 ASN cc_start: 0.7539 (m110) cc_final: 0.7243 (m-40) REVERT: C 49 ASN cc_start: 0.7478 (p0) cc_final: 0.7063 (p0) REVERT: C 54 PHE cc_start: 0.8182 (m-10) cc_final: 0.7814 (m-10) REVERT: C 55 GLU cc_start: 0.8314 (OUTLIER) cc_final: 0.8067 (mp0) REVERT: C 56 GLU cc_start: 0.8842 (mt-10) cc_final: 0.8050 (tp30) REVERT: C 59 ARG cc_start: 0.8747 (ttp80) cc_final: 0.8250 (ttp-110) REVERT: C 60 ASN cc_start: 0.8553 (m-40) cc_final: 0.7580 (m-40) REVERT: C 66 LEU cc_start: 0.9073 (OUTLIER) cc_final: 0.8587 (tt) REVERT: C 69 HIS cc_start: 0.7931 (m-70) cc_final: 0.7117 (m-70) REVERT: C 74 TYR cc_start: 0.8874 (t80) cc_final: 0.8670 (t80) REVERT: C 78 ARG cc_start: 0.9172 (ttm110) cc_final: 0.8949 (mtp-110) REVERT: C 83 GLU cc_start: 0.8525 (tm-30) cc_final: 0.8228 (tp30) REVERT: C 85 LEU cc_start: 0.8970 (mt) cc_final: 0.8738 (mt) REVERT: C 88 LYS cc_start: 0.9109 (OUTLIER) cc_final: 0.8777 (mptt) REVERT: C 90 ARG cc_start: 0.8926 (OUTLIER) cc_final: 0.8649 (mmt180) REVERT: C 91 GLU cc_start: 0.8314 (mt-10) cc_final: 0.7878 (mt-10) REVERT: C 101 PHE cc_start: 0.8509 (t80) cc_final: 0.8095 (t80) REVERT: C 102 LEU cc_start: 0.8521 (OUTLIER) cc_final: 0.8276 (tt) REVERT: C 111 ASP cc_start: 0.8892 (m-30) cc_final: 0.8682 (m-30) REVERT: C 112 HIS cc_start: 0.8062 (t70) cc_final: 0.7189 (t70) REVERT: C 113 GLN cc_start: 0.8461 (tt0) cc_final: 0.8255 (tt0) REVERT: C 116 MET cc_start: 0.7787 (ptm) cc_final: 0.6487 (ptm) REVERT: C 124 MET cc_start: 0.6413 (ppp) cc_final: 0.5729 (ppp) REVERT: C 128 ARG cc_start: 0.8608 (mmt90) cc_final: 0.8007 (mtt-85) REVERT: C 130 TYR cc_start: 0.7925 (t80) cc_final: 0.7280 (t80) REVERT: C 140 TYR cc_start: 0.8863 (t80) cc_final: 0.8334 (t80) REVERT: C 142 LEU cc_start: 0.8732 (tp) cc_final: 0.8520 (tp) REVERT: C 145 ILE cc_start: 0.8385 (mt) cc_final: 0.7909 (tt) REVERT: C 147 PHE cc_start: 0.8434 (t80) cc_final: 0.8050 (t80) REVERT: C 149 ASP cc_start: 0.8284 (m-30) cc_final: 0.7923 (m-30) REVERT: C 154 TYR cc_start: 0.8055 (t80) cc_final: 0.7416 (t80) REVERT: C 158 ARG cc_start: 0.8657 (ttm-80) cc_final: 0.8280 (tpp80) REVERT: C 162 ARG cc_start: 0.8972 (ptm160) cc_final: 0.8199 (ptp90) REVERT: C 163 GLN cc_start: 0.8934 (mm110) cc_final: 0.8596 (mm110) REVERT: C 168 MET cc_start: 0.9057 (ptp) cc_final: 0.8075 (ptp) REVERT: C 172 GLU cc_start: 0.7914 (mm-30) cc_final: 0.7566 (mm-30) REVERT: C 184 ARG cc_start: 0.8322 (ptt-90) cc_final: 0.8088 (ptm-80) REVERT: C 185 ASN cc_start: 0.8502 (m-40) cc_final: 0.7928 (t0) REVERT: C 188 GLN cc_start: 0.8157 (pt0) cc_final: 0.7542 (pp30) REVERT: C 189 MET cc_start: 0.8773 (ptp) cc_final: 0.7818 (tmm) REVERT: C 191 MET cc_start: 0.8140 (ppp) cc_final: 0.7599 (ppp) REVERT: C 193 LEU cc_start: 0.8857 (mt) cc_final: 0.8595 (mt) REVERT: C 195 LEU cc_start: 0.9029 (mt) cc_final: 0.8547 (tp) REVERT: C 198 ARG cc_start: 0.6939 (ptm160) cc_final: 0.6539 (ptm160) REVERT: C 201 TYR cc_start: 0.8382 (t80) cc_final: 0.7861 (t80) REVERT: C 205 PHE cc_start: 0.7990 (t80) cc_final: 0.7626 (t80) REVERT: C 206 GLU cc_start: 0.7782 (tp30) cc_final: 0.7574 (mt-10) REVERT: C 209 PHE cc_start: 0.8847 (t80) cc_final: 0.8524 (t80) REVERT: C 215 GLU cc_start: 0.8332 (pp20) cc_final: 0.8054 (mm-30) REVERT: C 216 PHE cc_start: 0.8755 (t80) cc_final: 0.8275 (t80) REVERT: C 217 PHE cc_start: 0.8989 (m-10) cc_final: 0.7881 (m-10) REVERT: C 218 GLN cc_start: 0.8984 (mt0) cc_final: 0.8636 (tm-30) REVERT: C 219 MET cc_start: 0.8367 (mmp) cc_final: 0.8053 (mmp) REVERT: C 220 GLU cc_start: 0.9077 (pt0) cc_final: 0.8516 (pt0) REVERT: C 222 GLN cc_start: 0.8807 (mm110) cc_final: 0.8573 (tp40) REVERT: C 234 ILE cc_start: 0.8734 (pt) cc_final: 0.7337 (pt) REVERT: C 238 GLU cc_start: 0.8949 (tp30) cc_final: 0.8621 (tp30) REVERT: C 240 ARG cc_start: 0.8410 (mmt180) cc_final: 0.8132 (mmm-85) REVERT: C 241 ILE cc_start: 0.8997 (mm) cc_final: 0.8314 (mt) REVERT: C 244 GLU cc_start: 0.8670 (mm-30) cc_final: 0.8318 (pp20) REVERT: C 258 GLU cc_start: 0.8398 (tm-30) cc_final: 0.8187 (tm-30) REVERT: C 265 GLU cc_start: 0.8395 (OUTLIER) cc_final: 0.8153 (tt0) REVERT: C 266 ARG cc_start: 0.8854 (ttm170) cc_final: 0.8599 (ttp80) REVERT: C 267 GLU cc_start: 0.8503 (mt-10) cc_final: 0.8106 (tm-30) REVERT: C 272 HIS cc_start: 0.8541 (m-70) cc_final: 0.8093 (m-70) REVERT: C 274 LYS cc_start: 0.8848 (OUTLIER) cc_final: 0.8603 (tptp) REVERT: C 286 HIS cc_start: 0.7830 (t70) cc_final: 0.7225 (t70) REVERT: C 289 LYS cc_start: 0.9114 (ptpt) cc_final: 0.8819 (pttm) REVERT: C 295 ASP cc_start: 0.8093 (t0) cc_final: 0.7836 (t0) REVERT: C 301 LYS cc_start: 0.8723 (pttm) cc_final: 0.8317 (pttm) REVERT: C 302 LEU cc_start: 0.9218 (mt) cc_final: 0.9014 (mt) REVERT: C 303 PHE cc_start: 0.8894 (m-80) cc_final: 0.8361 (m-80) REVERT: C 311 LYS cc_start: 0.8798 (ttpp) cc_final: 0.8569 (mppt) REVERT: C 313 MET cc_start: 0.8658 (ptm) cc_final: 0.8216 (tmm) REVERT: C 316 CYS cc_start: 0.9271 (p) cc_final: 0.9042 (p) REVERT: C 317 MET cc_start: 0.8908 (ppp) cc_final: 0.8569 (ppp) REVERT: C 321 LEU cc_start: 0.8775 (tp) cc_final: 0.8419 (tp) REVERT: C 322 ARG cc_start: 0.8430 (mtm180) cc_final: 0.7928 (ptp-170) REVERT: C 339 VAL cc_start: 0.8460 (p) cc_final: 0.7790 (m) REVERT: C 347 ASP cc_start: 0.8661 (m-30) cc_final: 0.8365 (m-30) REVERT: C 348 LEU cc_start: 0.8774 (pp) cc_final: 0.8134 (pp) REVERT: C 351 ARG cc_start: 0.8870 (ptm-80) cc_final: 0.8550 (ptt-90) REVERT: C 353 ASP cc_start: 0.9005 (OUTLIER) cc_final: 0.8628 (t0) REVERT: C 355 PHE cc_start: 0.8959 (m-10) cc_final: 0.7978 (m-10) REVERT: C 361 ASN cc_start: 0.8483 (m-40) cc_final: 0.8147 (m-40) REVERT: C 363 ASP cc_start: 0.8039 (t70) cc_final: 0.7445 (t70) REVERT: C 365 LEU cc_start: 0.9284 (tp) cc_final: 0.9034 (tp) REVERT: C 366 PHE cc_start: 0.8787 (m-80) cc_final: 0.8555 (m-80) REVERT: C 367 LYS cc_start: 0.8899 (ttpp) cc_final: 0.8575 (pttm) REVERT: C 370 ILE cc_start: 0.9359 (pt) cc_final: 0.8789 (pt) REVERT: C 374 PHE cc_start: 0.7967 (m-10) cc_final: 0.7721 (m-80) REVERT: C 411 ILE cc_start: 0.8513 (OUTLIER) cc_final: 0.8209 (tp) REVERT: C 412 LEU cc_start: 0.8589 (mt) cc_final: 0.7833 (pp) REVERT: C 413 ASP cc_start: 0.7881 (m-30) cc_final: 0.6498 (m-30) REVERT: C 416 MET cc_start: 0.7198 (ppp) cc_final: 0.6803 (ppp) REVERT: C 450 SER cc_start: 0.7474 (t) cc_final: 0.7190 (p) REVERT: C 457 LYS cc_start: 0.9225 (mmmt) cc_final: 0.8909 (mmtm) REVERT: C 464 CYS cc_start: 0.6277 (OUTLIER) cc_final: 0.5889 (m) REVERT: C 465 GLN cc_start: 0.5923 (OUTLIER) cc_final: 0.5531 (pm20) REVERT: C 466 PHE cc_start: 0.6295 (OUTLIER) cc_final: 0.6019 (m-10) REVERT: C 470 LEU cc_start: 0.8790 (OUTLIER) cc_final: 0.8358 (tp) REVERT: C 505 VAL cc_start: 0.3327 (OUTLIER) cc_final: 0.2973 (t) REVERT: C 510 THR cc_start: 0.2643 (OUTLIER) cc_final: 0.1723 (p) REVERT: C 532 PHE cc_start: 0.8164 (t80) cc_final: 0.7667 (t80) REVERT: C 536 ARG cc_start: 0.8527 (ttt180) cc_final: 0.8165 (ttp-110) REVERT: C 626 GLU cc_start: 0.7175 (OUTLIER) cc_final: 0.6743 (tm-30) REVERT: C 690 GLU cc_start: 0.7803 (pp20) cc_final: 0.7463 (pp20) REVERT: C 702 GLU cc_start: 0.7909 (OUTLIER) cc_final: 0.7417 (mm-30) REVERT: C 734 PHE cc_start: 0.6823 (p90) cc_final: 0.6519 (p90) REVERT: B 19 GLU cc_start: 0.8451 (OUTLIER) cc_final: 0.8043 (pp20) REVERT: B 20 GLN cc_start: 0.8704 (tp40) cc_final: 0.8251 (tm-30) REVERT: B 21 LEU cc_start: 0.8964 (tp) cc_final: 0.8566 (mm) REVERT: B 22 LYS cc_start: 0.8273 (tppt) cc_final: 0.7748 (tppt) REVERT: B 25 TYR cc_start: 0.8202 (t80) cc_final: 0.7424 (t80) REVERT: B 32 ASP cc_start: 0.8091 (p0) cc_final: 0.6877 (p0) REVERT: B 35 LEU cc_start: 0.7321 (mt) cc_final: 0.6833 (mp) REVERT: B 42 PHE cc_start: 0.7603 (m-80) cc_final: 0.7215 (m-80) REVERT: B 43 PRO cc_start: 0.8152 (Cg_exo) cc_final: 0.7729 (Cg_endo) REVERT: B 45 HIS cc_start: 0.6389 (m90) cc_final: 0.5955 (m170) REVERT: B 46 LYS cc_start: 0.7640 (mttt) cc_final: 0.6723 (mttt) REVERT: B 47 MET cc_start: 0.7749 (ttt) cc_final: 0.7337 (tmm) REVERT: B 52 CYS cc_start: 0.8237 (t) cc_final: 0.7761 (p) REVERT: B 55 TYR cc_start: 0.8436 (t80) cc_final: 0.8040 (t80) REVERT: B 78 ASP cc_start: 0.7795 (t0) cc_final: 0.7462 (t70) REVERT: B 81 THR cc_start: 0.8829 (p) cc_final: 0.8606 (p) REVERT: B 83 GLN cc_start: 0.8332 (tp40) cc_final: 0.7812 (tp40) REVERT: B 102 GLU cc_start: 0.8291 (pm20) cc_final: 0.7944 (pm20) REVERT: B 104 LEU cc_start: 0.8585 (tp) cc_final: 0.8351 (pp) REVERT: B 110 PHE cc_start: 0.8333 (t80) cc_final: 0.7975 (t80) REVERT: B 111 LEU cc_start: 0.8356 (mt) cc_final: 0.8139 (mp) REVERT: B 115 ASP cc_start: 0.8229 (m-30) cc_final: 0.7843 (m-30) REVERT: B 116 VAL cc_start: 0.7900 (t) cc_final: 0.7517 (m) REVERT: B 117 LEU cc_start: 0.8262 (mt) cc_final: 0.7945 (mm) REVERT: B 120 CYS cc_start: 0.8403 (m) cc_final: 0.8136 (m) REVERT: B 132 ASN cc_start: 0.7749 (p0) cc_final: 0.7166 (p0) REVERT: B 136 LEU cc_start: 0.8360 (mt) cc_final: 0.8087 (mp) REVERT: B 141 ASP cc_start: 0.8427 (t0) cc_final: 0.8132 (t0) REVERT: B 146 GLU cc_start: 0.7866 (pm20) cc_final: 0.7162 (pm20) REVERT: B 149 LYS cc_start: 0.8546 (tttt) cc_final: 0.8002 (tttt) REVERT: B 150 GLN cc_start: 0.8671 (mm-40) cc_final: 0.8456 (mm110) REVERT: B 153 LYS cc_start: 0.8778 (tttt) cc_final: 0.8337 (tptt) REVERT: B 155 MET cc_start: 0.8373 (tpp) cc_final: 0.6917 (tpp) REVERT: B 157 GLU cc_start: 0.8460 (mm-30) cc_final: 0.6672 (mm-30) REVERT: B 158 HIS cc_start: 0.7614 (t70) cc_final: 0.7165 (t-90) REVERT: B 159 LYS cc_start: 0.8850 (mttt) cc_final: 0.8090 (mttt) REVERT: B 163 VAL cc_start: 0.8406 (m) cc_final: 0.8192 (m) REVERT: B 169 PHE cc_start: 0.8669 (t80) cc_final: 0.7853 (t80) REVERT: B 174 HIS cc_start: 0.8659 (t-90) cc_final: 0.7919 (t-90) REVERT: B 184 ASP cc_start: 0.7332 (p0) cc_final: 0.6883 (m-30) REVERT: B 185 ASN cc_start: 0.7242 (m-40) cc_final: 0.6499 (m-40) REVERT: B 187 ASN cc_start: 0.7079 (t0) cc_final: 0.6767 (m110) REVERT: B 196 GLU cc_start: 0.8587 (mm-30) cc_final: 0.8273 (pp20) REVERT: B 212 TYR cc_start: 0.8098 (m-10) cc_final: 0.7809 (m-10) REVERT: B 251 LYS cc_start: 0.9059 (mmtp) cc_final: 0.8795 (mmmt) REVERT: B 257 PHE cc_start: 0.7217 (m-80) cc_final: 0.6577 (m-10) REVERT: B 296 TYR cc_start: 0.6571 (m-80) cc_final: 0.4505 (m-80) REVERT: B 354 ASP cc_start: 0.5846 (t0) cc_final: 0.3160 (t0) REVERT: B 372 LYS cc_start: 0.8548 (mttt) cc_final: 0.8192 (mmtm) REVERT: B 375 LEU cc_start: 0.7921 (mt) cc_final: 0.7646 (mt) REVERT: B 415 LEU cc_start: 0.7915 (mt) cc_final: 0.7197 (mm) REVERT: B 452 MET cc_start: 0.4541 (mmm) cc_final: 0.4312 (mmm) REVERT: B 573 TRP cc_start: 0.6059 (p90) cc_final: 0.5713 (p90) REVERT: B 587 TYR cc_start: 0.5219 (m-80) cc_final: 0.4754 (m-80) REVERT: B 593 GLU cc_start: 0.3487 (OUTLIER) cc_final: 0.2579 (tp30) REVERT: B 600 THR cc_start: 0.6905 (OUTLIER) cc_final: 0.6354 (p) REVERT: H 453 ASN cc_start: 0.4736 (OUTLIER) cc_final: 0.4359 (t160) REVERT: H 484 ILE cc_start: 0.9037 (tp) cc_final: 0.8746 (pt) REVERT: H 485 GLU cc_start: 0.8453 (pp20) cc_final: 0.8198 (tm-30) REVERT: H 487 PHE cc_start: 0.8748 (m-10) cc_final: 0.8323 (m-10) REVERT: H 494 PHE cc_start: 0.8695 (m-10) cc_final: 0.8332 (m-10) REVERT: H 524 ILE cc_start: 0.2412 (OUTLIER) cc_final: 0.1932 (tp) REVERT: H 526 HIS cc_start: 0.6732 (OUTLIER) cc_final: 0.5737 (p90) REVERT: H 532 LYS cc_start: 0.9129 (mmmt) cc_final: 0.8595 (ttmm) REVERT: H 534 ARG cc_start: 0.8300 (ttt90) cc_final: 0.7949 (ttt90) REVERT: H 544 ARG cc_start: 0.8314 (mtp-110) cc_final: 0.8082 (mtm110) REVERT: H 545 LEU cc_start: 0.8756 (mm) cc_final: 0.8480 (mm) REVERT: H 546 GLU cc_start: 0.8786 (mm-30) cc_final: 0.8398 (mp0) REVERT: H 547 GLU cc_start: 0.7960 (OUTLIER) cc_final: 0.7624 (pp20) REVERT: H 593 LYS cc_start: -0.3402 (OUTLIER) cc_final: -0.4032 (mttt) REVERT: F 27 GLU cc_start: 0.7686 (pp20) cc_final: 0.7365 (pp20) REVERT: F 31 ASN cc_start: 0.8340 (m-40) cc_final: 0.7781 (m110) REVERT: F 38 LYS cc_start: 0.7908 (mtmt) cc_final: 0.7341 (mtmt) REVERT: F 42 GLN cc_start: 0.8769 (mt0) cc_final: 0.8541 (mt0) REVERT: F 45 GLN cc_start: 0.8373 (mt0) cc_final: 0.7549 (tp40) REVERT: F 47 LYS cc_start: 0.7705 (mmmt) cc_final: 0.7467 (tppt) REVERT: F 62 TYR cc_start: 0.8372 (t80) cc_final: 0.8016 (t80) REVERT: F 65 VAL cc_start: 0.8491 (m) cc_final: 0.8263 (p) REVERT: F 67 HIS cc_start: 0.8526 (m-70) cc_final: 0.8036 (m-70) REVERT: F 71 GLU cc_start: 0.8550 (OUTLIER) cc_final: 0.8224 (pm20) REVERT: F 79 GLU cc_start: 0.8172 (tm-30) cc_final: 0.7844 (tm-30) REVERT: F 84 HIS cc_start: 0.8645 (OUTLIER) cc_final: 0.7666 (t70) REVERT: F 102 LEU cc_start: 0.8272 (OUTLIER) cc_final: 0.7934 (mm) REVERT: F 111 ASP cc_start: 0.7908 (m-30) cc_final: 0.7463 (m-30) REVERT: F 112 HIS cc_start: 0.7726 (t70) cc_final: 0.6721 (t70) REVERT: F 116 MET cc_start: 0.8113 (ptm) cc_final: 0.7361 (ptm) REVERT: F 126 MET cc_start: 0.8377 (ttp) cc_final: 0.7315 (tmm) REVERT: F 130 TYR cc_start: 0.7565 (t80) cc_final: 0.6971 (t80) REVERT: F 140 TYR cc_start: 0.8686 (t80) cc_final: 0.7783 (t80) REVERT: F 157 ILE cc_start: 0.8744 (tt) cc_final: 0.8516 (tp) REVERT: F 162 ARG cc_start: 0.8770 (ptm160) cc_final: 0.8295 (ptt-90) REVERT: F 163 GLN cc_start: 0.8629 (mm110) cc_final: 0.8023 (pp30) REVERT: F 165 LEU cc_start: 0.8824 (mt) cc_final: 0.7921 (pp) REVERT: F 166 LEU cc_start: 0.8628 (mt) cc_final: 0.8396 (pp) REVERT: F 168 MET cc_start: 0.8416 (ptp) cc_final: 0.8099 (ppp) REVERT: F 169 ILE cc_start: 0.8926 (pt) cc_final: 0.8484 (tp) REVERT: F 171 ARG cc_start: 0.8460 (ptm160) cc_final: 0.8021 (mtp-110) REVERT: F 180 ARG cc_start: 0.7937 (ptp-110) cc_final: 0.7436 (mmm-85) REVERT: F 201 TYR cc_start: 0.8600 (t80) cc_final: 0.7604 (t80) REVERT: F 202 GLU cc_start: 0.7770 (mm-30) cc_final: 0.6784 (mm-30) REVERT: F 204 ASP cc_start: 0.7334 (OUTLIER) cc_final: 0.6855 (p0) REVERT: F 216 PHE cc_start: 0.7995 (t80) cc_final: 0.7201 (t80) REVERT: F 224 PHE cc_start: 0.8666 (m-10) cc_final: 0.8396 (m-10) REVERT: F 242 ASN cc_start: 0.8314 (m110) cc_final: 0.8025 (m-40) REVERT: F 243 GLU cc_start: 0.8599 (pt0) cc_final: 0.7633 (pt0) REVERT: F 245 ILE cc_start: 0.8230 (mm) cc_final: 0.8023 (mt) REVERT: F 246 GLU cc_start: 0.7735 (pp20) cc_final: 0.6944 (pp20) REVERT: F 249 MET cc_start: 0.8746 (OUTLIER) cc_final: 0.7361 (ptm) REVERT: F 250 HIS cc_start: 0.8530 (m-70) cc_final: 0.7189 (m-70) REVERT: F 254 LYS cc_start: 0.7763 (OUTLIER) cc_final: 0.7161 (mttm) REVERT: F 258 GLU cc_start: 0.8311 (mm-30) cc_final: 0.7997 (mp0) REVERT: F 266 ARG cc_start: 0.8006 (OUTLIER) cc_final: 0.7765 (tmm160) REVERT: F 274 LYS cc_start: 0.8325 (OUTLIER) cc_final: 0.7598 (tppt) REVERT: F 280 GLU cc_start: 0.7888 (OUTLIER) cc_final: 0.6754 (tp30) REVERT: F 286 HIS cc_start: 0.7786 (t70) cc_final: 0.6950 (t70) REVERT: F 295 ASP cc_start: 0.8233 (t0) cc_final: 0.7738 (t0) REVERT: F 298 CYS cc_start: 0.8034 (t) cc_final: 0.7638 (t) REVERT: F 317 MET cc_start: 0.8169 (ppp) cc_final: 0.7723 (ppp) REVERT: F 322 ARG cc_start: 0.8611 (mtm180) cc_final: 0.8384 (mmt90) REVERT: F 345 LEU cc_start: 0.9173 (tp) cc_final: 0.8840 (tp) REVERT: F 347 ASP cc_start: 0.8369 (m-30) cc_final: 0.8014 (m-30) REVERT: F 349 LYS cc_start: 0.9029 (pptt) cc_final: 0.8203 (ptmm) REVERT: F 354 ARG cc_start: 0.8507 (ptp-170) cc_final: 0.8224 (ptt-90) REVERT: F 365 LEU cc_start: 0.9324 (tp) cc_final: 0.9098 (tp) REVERT: F 366 PHE cc_start: 0.8797 (m-80) cc_final: 0.7869 (m-80) REVERT: F 374 PHE cc_start: 0.8016 (m-10) cc_final: 0.7506 (m-10) REVERT: F 376 TYR cc_start: 0.7885 (t80) cc_final: 0.6970 (t80) REVERT: F 377 PHE cc_start: 0.8641 (p90) cc_final: 0.8401 (p90) REVERT: F 386 GLU cc_start: 0.8363 (mp0) cc_final: 0.8064 (tt0) REVERT: F 387 TYR cc_start: 0.8123 (m-10) cc_final: 0.7919 (m-10) REVERT: F 407 GLU cc_start: 0.6975 (OUTLIER) cc_final: 0.6413 (pm20) REVERT: F 413 ASP cc_start: 0.8801 (m-30) cc_final: 0.7524 (m-30) REVERT: F 428 PHE cc_start: 0.8039 (t80) cc_final: 0.7497 (t80) REVERT: F 450 SER cc_start: 0.8601 (t) cc_final: 0.7947 (p) REVERT: F 455 ILE cc_start: 0.8890 (pt) cc_final: 0.7975 (mm) REVERT: F 471 GLU cc_start: 0.7858 (mm-30) cc_final: 0.7423 (mm-30) REVERT: F 474 PHE cc_start: 0.7049 (m-80) cc_final: 0.6741 (m-80) REVERT: F 481 ASN cc_start: 0.7568 (OUTLIER) cc_final: 0.7167 (t0) REVERT: F 539 TYR cc_start: 0.7616 (t80) cc_final: 0.6668 (t80) REVERT: F 690 GLU cc_start: 0.7965 (pp20) cc_final: 0.7708 (tm-30) REVERT: F 691 THR cc_start: 0.8755 (t) cc_final: 0.8125 (p) REVERT: F 699 ARG cc_start: 0.8556 (ttm110) cc_final: 0.7940 (mmm-85) REVERT: F 701 HIS cc_start: 0.7880 (OUTLIER) cc_final: 0.6709 (p90) REVERT: F 702 GLU cc_start: 0.8578 (mt-10) cc_final: 0.7631 (mm-30) REVERT: F 734 PHE cc_start: 0.8227 (p90) cc_final: 0.7388 (p90) outliers start: 446 outliers final: 168 residues processed: 1333 average time/residue: 0.4502 time to fit residues: 909.9700 Evaluate side-chains 1079 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 221 poor density : 858 time to evaluate : 2.975 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 292 optimal weight: 2.9990 chunk 262 optimal weight: 40.0000 chunk 145 optimal weight: 1.9990 chunk 89 optimal weight: 7.9990 chunk 176 optimal weight: 0.9980 chunk 140 optimal weight: 0.7980 chunk 271 optimal weight: 0.9990 chunk 104 optimal weight: 0.6980 chunk 164 optimal weight: 4.9990 chunk 201 optimal weight: 0.9980 chunk 314 optimal weight: 0.8980 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 28 ASN E 41 ASN E 57 GLN E 76 ASN A 28 GLN A 158 HIS ** A 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 230 GLN A 278 ASN A 291 GLN ** A 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 344 ASN G 441 ASN ** G 453 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 564 ASN G 572 GLN G 591 GLN ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 699 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 706 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 106 ASN C 163 GLN C 218 GLN C 222 GLN C 228 ASN C 324 GLN ** C 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 593 GLN C 606 ASN C 618 GLN C 657 HIS C 718 GLN B 230 GLN B 278 ASN ** B 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 365 HIS H 457 GLN ** H 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 478 GLN ** H 499 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 526 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 572 GLN H 632 ASN ** H 697 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 84 HIS F 106 ASN ** F 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 163 GLN F 222 GLN F 228 ASN F 324 GLN F 343 GLN ** F 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 434 GLN ** F 490 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 593 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 606 ASN F 618 GLN F 657 HIS F 718 GLN D 28 ASN D 47 ASN ** D 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4517 r_free = 0.4517 target = 0.188064 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3972 r_free = 0.3972 target = 0.142269 restraints weight = 77669.551| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.4042 r_free = 0.4042 target = 0.147678 restraints weight = 45583.630| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.4088 r_free = 0.4088 target = 0.151399 restraints weight = 30555.701| |-----------------------------------------------------------------------------| r_work (final): 0.4069 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6557 moved from start: 0.3387 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.072 29233 Z= 0.205 Angle : 0.732 8.266 39417 Z= 0.394 Chirality : 0.047 0.310 4306 Planarity : 0.005 0.090 5063 Dihedral : 4.521 60.610 3863 Min Nonbonded Distance : 2.389 Molprobity Statistics. All-atom Clashscore : 15.89 Ramachandran Plot: Outliers : 0.55 % Allowed : 7.88 % Favored : 91.57 % Rotamer: Outliers : 0.19 % Allowed : 3.22 % Favored : 96.59 % 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: -1.97 (0.14), residues: 3475 helix: -0.20 (0.12), residues: 1638 sheet: -0.83 (0.27), residues: 340 loop : -2.73 (0.15), residues: 1497 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.003 TRP G 333 HIS 0.020 0.001 HIS H 526 PHE 0.024 0.002 PHE F 217 TYR 0.041 0.002 TYR G 463 ARG 0.010 0.001 ARG A 195 Details of bonding type rmsd hydrogen bonds : bond 0.04757 ( 1434) hydrogen bonds : angle 5.29987 ( 4152) metal coordination : bond 0.01365 ( 22) metal coordination : angle 2.87451 ( 12) covalent geometry : bond 0.00412 (29211) covalent geometry : angle 0.73030 (39405) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 952 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 946 time to evaluate : 3.219 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 28 ASN cc_start: 0.7063 (OUTLIER) cc_final: 0.6799 (t0) REVERT: A 12 GLU cc_start: 0.8070 (pm20) cc_final: 0.7810 (pm20) REVERT: A 13 TYR cc_start: 0.8420 (t80) cc_final: 0.8102 (t80) REVERT: A 20 GLN cc_start: 0.8215 (tp40) cc_final: 0.7623 (tp-100) REVERT: A 32 ASP cc_start: 0.6885 (p0) cc_final: 0.6519 (p0) REVERT: A 35 LEU cc_start: 0.8632 (mt) cc_final: 0.8429 (mt) REVERT: A 37 VAL cc_start: 0.6967 (m) cc_final: 0.6108 (p) REVERT: A 38 GLU cc_start: 0.6917 (pm20) cc_final: 0.6626 (pm20) REVERT: A 41 GLU cc_start: 0.7183 (tm-30) cc_final: 0.6921 (tm-30) REVERT: A 42 PHE cc_start: 0.7377 (m-80) cc_final: 0.7009 (m-80) REVERT: A 78 ASP cc_start: 0.8244 (t0) cc_final: 0.7963 (t70) REVERT: A 82 LEU cc_start: 0.8554 (tp) cc_final: 0.8347 (tp) REVERT: A 83 GLN cc_start: 0.8677 (tp40) cc_final: 0.8399 (mm-40) REVERT: A 105 TYR cc_start: 0.8094 (t80) cc_final: 0.7226 (t80) REVERT: A 106 GLU cc_start: 0.8640 (tt0) cc_final: 0.7952 (tm-30) REVERT: A 117 LEU cc_start: 0.8611 (mt) cc_final: 0.8070 (mm) REVERT: A 120 CYS cc_start: 0.9009 (m) cc_final: 0.8397 (p) REVERT: A 121 ARG cc_start: 0.8473 (ttm170) cc_final: 0.8096 (ttm-80) REVERT: A 122 GLU cc_start: 0.8383 (pp20) cc_final: 0.8118 (pp20) REVERT: A 124 LEU cc_start: 0.9057 (mt) cc_final: 0.8472 (pp) REVERT: A 133 CYS cc_start: 0.8359 (p) cc_final: 0.7416 (t) REVERT: A 134 VAL cc_start: 0.8668 (t) cc_final: 0.8399 (p) REVERT: A 139 PHE cc_start: 0.8249 (t80) cc_final: 0.7586 (t80) REVERT: A 141 ASP cc_start: 0.8671 (t0) cc_final: 0.8343 (t0) REVERT: A 146 GLU cc_start: 0.7942 (pm20) cc_final: 0.7365 (pm20) REVERT: A 155 MET cc_start: 0.8055 (tpp) cc_final: 0.7557 (tpp) REVERT: A 157 GLU cc_start: 0.7943 (mm-30) cc_final: 0.7390 (mm-30) REVERT: A 169 PHE cc_start: 0.8620 (t80) cc_final: 0.8116 (t80) REVERT: A 181 LEU cc_start: 0.8995 (mt) cc_final: 0.8786 (mt) REVERT: A 184 ASP cc_start: 0.7928 (p0) cc_final: 0.7303 (t0) REVERT: A 190 LYS cc_start: 0.8274 (mttt) cc_final: 0.7966 (mttt) REVERT: A 191 GLU cc_start: 0.7585 (pp20) cc_final: 0.7197 (pp20) REVERT: A 195 ARG cc_start: 0.8781 (mmp-170) cc_final: 0.8234 (mmp-170) REVERT: A 212 TYR cc_start: 0.8375 (m-10) cc_final: 0.8074 (m-10) REVERT: A 258 LYS cc_start: 0.8923 (ttmm) cc_final: 0.8521 (mmtm) REVERT: A 306 HIS cc_start: 0.7680 (p-80) cc_final: 0.6918 (p90) REVERT: A 350 PHE cc_start: 0.8227 (t80) cc_final: 0.7833 (t80) REVERT: A 354 ASP cc_start: 0.8038 (t0) cc_final: 0.7176 (t0) REVERT: A 358 ASN cc_start: 0.8925 (m-40) cc_final: 0.8574 (m110) REVERT: A 361 PHE cc_start: 0.8193 (m-80) cc_final: 0.7194 (m-80) REVERT: A 366 MET cc_start: 0.8271 (ptp) cc_final: 0.7859 (ptt) REVERT: A 434 MET cc_start: 0.5152 (mtm) cc_final: 0.4488 (mtm) REVERT: A 439 MET cc_start: 0.5029 (ptt) cc_final: 0.1893 (ptp) REVERT: A 443 PHE cc_start: 0.8009 (t80) cc_final: 0.7710 (t80) REVERT: A 573 TRP cc_start: 0.7308 (p90) cc_final: 0.5670 (p90) REVERT: G 469 GLU cc_start: 0.7825 (pp20) cc_final: 0.7598 (pp20) REVERT: G 487 PHE cc_start: 0.9023 (m-10) cc_final: 0.8498 (m-80) REVERT: G 494 PHE cc_start: 0.8990 (m-10) cc_final: 0.8652 (m-10) REVERT: G 525 MET cc_start: 0.8387 (mmm) cc_final: 0.7864 (mmm) REVERT: G 530 LYS cc_start: 0.8899 (ttpp) cc_final: 0.8608 (tptp) REVERT: G 532 LYS cc_start: 0.8686 (mmmt) cc_final: 0.8363 (mmmt) REVERT: G 534 ARG cc_start: 0.8590 (ttt90) cc_final: 0.8292 (tpt170) REVERT: G 542 ARG cc_start: 0.8939 (mtm110) cc_final: 0.8725 (mtm-85) REVERT: C 38 LYS cc_start: 0.9033 (mtmt) cc_final: 0.8479 (pttm) REVERT: C 48 ASN cc_start: 0.7439 (m110) cc_final: 0.7176 (m-40) REVERT: C 53 SER cc_start: 0.7441 (p) cc_final: 0.6969 (p) REVERT: C 54 PHE cc_start: 0.7888 (m-10) cc_final: 0.7239 (m-10) REVERT: C 56 GLU cc_start: 0.8620 (mt-10) cc_final: 0.8196 (pt0) REVERT: C 59 ARG cc_start: 0.8498 (ttp80) cc_final: 0.8238 (ttp-110) REVERT: C 69 HIS cc_start: 0.7925 (m-70) cc_final: 0.7305 (m-70) REVERT: C 71 GLU cc_start: 0.7532 (tp30) cc_final: 0.7253 (tp30) REVERT: C 73 LEU cc_start: 0.8792 (tt) cc_final: 0.8314 (tp) REVERT: C 78 ARG cc_start: 0.9003 (ttm110) cc_final: 0.8575 (ttm110) REVERT: C 83 GLU cc_start: 0.8471 (tm-30) cc_final: 0.7961 (tp30) REVERT: C 88 LYS cc_start: 0.9107 (mptt) cc_final: 0.8655 (mmmt) REVERT: C 111 ASP cc_start: 0.8958 (m-30) cc_final: 0.8693 (m-30) REVERT: C 113 GLN cc_start: 0.8618 (tt0) cc_final: 0.8377 (tt0) REVERT: C 116 MET cc_start: 0.8051 (ptm) cc_final: 0.7426 (ptm) REVERT: C 118 MET cc_start: 0.8548 (mmm) cc_final: 0.8158 (mmt) REVERT: C 124 MET cc_start: 0.7180 (ppp) cc_final: 0.5916 (ppp) REVERT: C 128 ARG cc_start: 0.8568 (mmt90) cc_final: 0.7661 (mmt90) REVERT: C 130 TYR cc_start: 0.8081 (t80) cc_final: 0.7659 (t80) REVERT: C 132 GLN cc_start: 0.8586 (pp30) cc_final: 0.8335 (pm20) REVERT: C 137 GLU cc_start: 0.7774 (pm20) cc_final: 0.7539 (pm20) REVERT: C 140 TYR cc_start: 0.8974 (t80) cc_final: 0.8588 (t80) REVERT: C 142 LEU cc_start: 0.8694 (tp) cc_final: 0.8485 (tp) REVERT: C 158 ARG cc_start: 0.8853 (ttm-80) cc_final: 0.8078 (tpp80) REVERT: C 160 HIS cc_start: 0.8117 (t70) cc_final: 0.7026 (t-90) REVERT: C 162 ARG cc_start: 0.9014 (ptm160) cc_final: 0.8186 (ttp80) REVERT: C 163 GLN cc_start: 0.9030 (mm-40) cc_final: 0.8325 (pp30) REVERT: C 167 ASP cc_start: 0.8173 (t70) cc_final: 0.7918 (t70) REVERT: C 168 MET cc_start: 0.8908 (ptp) cc_final: 0.8141 (ptp) REVERT: C 172 GLU cc_start: 0.8309 (mm-30) cc_final: 0.7816 (mm-30) REVERT: C 184 ARG cc_start: 0.8536 (ptt-90) cc_final: 0.8315 (ptm-80) REVERT: C 185 ASN cc_start: 0.8595 (m-40) cc_final: 0.8138 (t0) REVERT: C 188 GLN cc_start: 0.8564 (pt0) cc_final: 0.7925 (pp30) REVERT: C 189 MET cc_start: 0.8818 (ptp) cc_final: 0.7408 (tmm) REVERT: C 191 MET cc_start: 0.8216 (ppp) cc_final: 0.7715 (ppp) REVERT: C 193 LEU cc_start: 0.9076 (mt) cc_final: 0.8437 (mt) REVERT: C 195 LEU cc_start: 0.9054 (mt) cc_final: 0.8625 (tp) REVERT: C 198 ARG cc_start: 0.7480 (ptm160) cc_final: 0.6544 (ptm160) REVERT: C 201 TYR cc_start: 0.8817 (t80) cc_final: 0.6891 (t80) REVERT: C 202 GLU cc_start: 0.8267 (mm-30) cc_final: 0.7935 (mm-30) REVERT: C 205 PHE cc_start: 0.8333 (t80) cc_final: 0.7610 (t80) REVERT: C 209 PHE cc_start: 0.8980 (t80) cc_final: 0.8651 (t80) REVERT: C 211 GLU cc_start: 0.8837 (pp20) cc_final: 0.8592 (pp20) REVERT: C 215 GLU cc_start: 0.8372 (pp20) cc_final: 0.8057 (mm-30) REVERT: C 216 PHE cc_start: 0.8805 (t80) cc_final: 0.8602 (t80) REVERT: C 217 PHE cc_start: 0.8940 (m-10) cc_final: 0.8041 (m-10) REVERT: C 219 MET cc_start: 0.8504 (mmp) cc_final: 0.8295 (mmt) REVERT: C 220 GLU cc_start: 0.9034 (pt0) cc_final: 0.8282 (pp20) REVERT: C 224 PHE cc_start: 0.8403 (m-10) cc_final: 0.8144 (m-10) REVERT: C 235 LYS cc_start: 0.9065 (ptpp) cc_final: 0.8842 (pttm) REVERT: C 241 ILE cc_start: 0.9216 (mm) cc_final: 0.8978 (mt) REVERT: C 243 GLU cc_start: 0.8517 (mt-10) cc_final: 0.7917 (mt-10) REVERT: C 244 GLU cc_start: 0.8731 (mm-30) cc_final: 0.8122 (tp30) REVERT: C 253 ASP cc_start: 0.8548 (t70) cc_final: 0.8174 (t70) REVERT: C 262 LYS cc_start: 0.8738 (tmmt) cc_final: 0.8335 (ttpp) REVERT: C 272 HIS cc_start: 0.8652 (m-70) cc_final: 0.8103 (m-70) REVERT: C 274 LYS cc_start: 0.8908 (tptt) cc_final: 0.8231 (tppt) REVERT: C 276 ILE cc_start: 0.8558 (pt) cc_final: 0.8185 (tp) REVERT: C 286 HIS cc_start: 0.8340 (t70) cc_final: 0.7625 (t70) REVERT: C 289 LYS cc_start: 0.9175 (ptpt) cc_final: 0.8935 (pttm) REVERT: C 290 ASN cc_start: 0.8403 (m110) cc_final: 0.7852 (m110) REVERT: C 295 ASP cc_start: 0.8637 (t0) cc_final: 0.8164 (t0) REVERT: C 298 CYS cc_start: 0.9229 (t) cc_final: 0.8724 (t) REVERT: C 299 MET cc_start: 0.8947 (mmp) cc_final: 0.8327 (mmm) REVERT: C 301 LYS cc_start: 0.8734 (pttm) cc_final: 0.8365 (pptt) REVERT: C 302 LEU cc_start: 0.9267 (mt) cc_final: 0.9019 (mt) REVERT: C 313 MET cc_start: 0.8632 (ptm) cc_final: 0.8339 (tmm) REVERT: C 316 CYS cc_start: 0.9157 (p) cc_final: 0.8865 (p) REVERT: C 317 MET cc_start: 0.8734 (ppp) cc_final: 0.8428 (ppp) REVERT: C 321 LEU cc_start: 0.8773 (tp) cc_final: 0.8377 (tp) REVERT: C 322 ARG cc_start: 0.8551 (mtm180) cc_final: 0.8025 (mtt-85) REVERT: C 343 GLN cc_start: 0.8595 (mt0) cc_final: 0.8180 (mt0) REVERT: C 347 ASP cc_start: 0.8818 (m-30) cc_final: 0.8440 (m-30) REVERT: C 348 LEU cc_start: 0.8977 (pp) cc_final: 0.8668 (pp) REVERT: C 349 LYS cc_start: 0.9498 (pptt) cc_final: 0.9204 (pptt) REVERT: C 351 ARG cc_start: 0.8996 (ptm-80) cc_final: 0.8727 (ptt-90) REVERT: C 355 PHE cc_start: 0.9213 (m-10) cc_final: 0.9000 (m-10) REVERT: C 356 LEU cc_start: 0.9313 (tt) cc_final: 0.8959 (tp) REVERT: C 361 ASN cc_start: 0.8560 (m-40) cc_final: 0.8341 (m-40) REVERT: C 365 LEU cc_start: 0.9362 (tp) cc_final: 0.9138 (tp) REVERT: C 367 LYS cc_start: 0.8847 (ttpp) cc_final: 0.8558 (pttm) REVERT: C 370 ILE cc_start: 0.9401 (pt) cc_final: 0.8954 (pt) REVERT: C 373 ASP cc_start: 0.8248 (t70) cc_final: 0.7584 (t0) REVERT: C 374 PHE cc_start: 0.8614 (m-10) cc_final: 0.8156 (m-80) REVERT: C 376 TYR cc_start: 0.7891 (t80) cc_final: 0.7476 (t80) REVERT: C 391 PHE cc_start: 0.8586 (t80) cc_final: 0.8380 (t80) REVERT: C 411 ILE cc_start: 0.8760 (tt) cc_final: 0.8456 (tp) REVERT: C 412 LEU cc_start: 0.8879 (mt) cc_final: 0.8296 (pp) REVERT: C 413 ASP cc_start: 0.8084 (m-30) cc_final: 0.7239 (m-30) REVERT: C 416 MET cc_start: 0.8023 (ppp) cc_final: 0.7595 (ppp) REVERT: C 430 ARG cc_start: 0.9233 (tpp-160) cc_final: 0.8613 (tpp-160) REVERT: C 450 SER cc_start: 0.7865 (t) cc_final: 0.7363 (p) REVERT: C 454 MET cc_start: 0.9177 (mmt) cc_final: 0.8896 (tmm) REVERT: C 532 PHE cc_start: 0.8866 (t80) cc_final: 0.8129 (t80) REVERT: C 536 ARG cc_start: 0.8776 (ttt180) cc_final: 0.8183 (ttp-110) REVERT: C 599 MET cc_start: 0.7127 (mtm) cc_final: 0.6481 (mtt) REVERT: C 625 ARG cc_start: 0.8770 (mtp180) cc_final: 0.8459 (tpt170) REVERT: C 694 LYS cc_start: 0.9304 (ptpt) cc_final: 0.9052 (ptmm) REVERT: B 19 GLU cc_start: 0.8610 (pp20) cc_final: 0.8321 (pp20) REVERT: B 20 GLN cc_start: 0.8681 (tp40) cc_final: 0.8439 (tm-30) REVERT: B 25 TYR cc_start: 0.8281 (t80) cc_final: 0.8043 (t80) REVERT: B 27 GLN cc_start: 0.7661 (tp40) cc_final: 0.7134 (tp40) REVERT: B 28 GLN cc_start: 0.8553 (tm-30) cc_final: 0.8290 (tm-30) REVERT: B 32 ASP cc_start: 0.7905 (p0) cc_final: 0.6735 (p0) REVERT: B 46 LYS cc_start: 0.6576 (mttt) cc_final: 0.6107 (mttt) REVERT: B 49 LEU cc_start: 0.7705 (mt) cc_final: 0.7356 (mt) REVERT: B 52 CYS cc_start: 0.8184 (t) cc_final: 0.7805 (p) REVERT: B 71 HIS cc_start: 0.8234 (m-70) cc_final: 0.7964 (m-70) REVERT: B 75 ARG cc_start: 0.8522 (mmt90) cc_final: 0.7701 (mmt90) REVERT: B 78 ASP cc_start: 0.7993 (t0) cc_final: 0.7690 (t70) REVERT: B 83 GLN cc_start: 0.8705 (tp40) cc_final: 0.8118 (tp40) REVERT: B 93 ASN cc_start: 0.7334 (p0) cc_final: 0.6909 (p0) REVERT: B 96 MET cc_start: 0.7209 (pmm) cc_final: 0.6988 (pmm) REVERT: B 102 GLU cc_start: 0.8386 (pm20) cc_final: 0.8079 (pm20) REVERT: B 111 LEU cc_start: 0.8400 (mt) cc_final: 0.8032 (mp) REVERT: B 116 VAL cc_start: 0.8133 (t) cc_final: 0.7829 (m) REVERT: B 117 LEU cc_start: 0.8455 (mt) cc_final: 0.8190 (mp) REVERT: B 120 CYS cc_start: 0.8434 (m) cc_final: 0.8205 (m) REVERT: B 121 ARG cc_start: 0.7782 (ttm170) cc_final: 0.7198 (ttp-110) REVERT: B 122 GLU cc_start: 0.8297 (pp20) cc_final: 0.8006 (pp20) REVERT: B 124 LEU cc_start: 0.8129 (mt) cc_final: 0.7873 (mt) REVERT: B 125 ILE cc_start: 0.8148 (mt) cc_final: 0.7921 (mt) REVERT: B 132 ASN cc_start: 0.7724 (p0) cc_final: 0.7473 (p0) REVERT: B 135 ARG cc_start: 0.8166 (ttp80) cc_final: 0.7943 (ttp-110) REVERT: B 141 ASP cc_start: 0.8558 (t0) cc_final: 0.8214 (t0) REVERT: B 142 LEU cc_start: 0.8664 (tp) cc_final: 0.8410 (tp) REVERT: B 146 GLU cc_start: 0.7680 (pm20) cc_final: 0.7170 (pm20) REVERT: B 149 LYS cc_start: 0.8549 (tttt) cc_final: 0.7990 (tttt) REVERT: B 150 GLN cc_start: 0.8608 (mm-40) cc_final: 0.8344 (mm110) REVERT: B 153 LYS cc_start: 0.8942 (tttt) cc_final: 0.8354 (tptt) REVERT: B 154 ARG cc_start: 0.8251 (mtt180) cc_final: 0.7326 (ttp-110) REVERT: B 155 MET cc_start: 0.8413 (tpp) cc_final: 0.8009 (tpp) REVERT: B 157 GLU cc_start: 0.8636 (mm-30) cc_final: 0.7390 (mm-30) REVERT: B 158 HIS cc_start: 0.8205 (t70) cc_final: 0.7803 (t-90) REVERT: B 165 HIS cc_start: 0.8012 (m-70) cc_final: 0.7678 (m-70) REVERT: B 169 PHE cc_start: 0.8694 (t80) cc_final: 0.8008 (t80) REVERT: B 170 MET cc_start: 0.8547 (mpp) cc_final: 0.8270 (mpp) REVERT: B 174 HIS cc_start: 0.8758 (t-90) cc_final: 0.7715 (t-90) REVERT: B 177 LEU cc_start: 0.8777 (tp) cc_final: 0.8387 (pp) REVERT: B 184 ASP cc_start: 0.7553 (p0) cc_final: 0.7015 (m-30) REVERT: B 185 ASN cc_start: 0.7469 (m-40) cc_final: 0.6547 (m-40) REVERT: B 187 ASN cc_start: 0.6772 (t0) cc_final: 0.6558 (m110) REVERT: B 194 VAL cc_start: 0.9114 (t) cc_final: 0.8893 (p) REVERT: B 196 GLU cc_start: 0.8662 (mm-30) cc_final: 0.8087 (mm-30) REVERT: B 212 TYR cc_start: 0.8371 (m-10) cc_final: 0.8066 (m-10) REVERT: B 251 LYS cc_start: 0.8942 (mmtp) cc_final: 0.8707 (mmmt) REVERT: B 252 ASP cc_start: 0.7401 (t70) cc_final: 0.6218 (t70) REVERT: B 265 LYS cc_start: 0.8386 (tmmt) cc_final: 0.8156 (ttpp) REVERT: B 291 GLN cc_start: 0.8404 (mp10) cc_final: 0.7959 (mp10) REVERT: B 353 PHE cc_start: 0.8681 (t80) cc_final: 0.7942 (t80) REVERT: B 361 PHE cc_start: 0.8262 (m-10) cc_final: 0.7874 (m-10) REVERT: B 366 MET cc_start: 0.8468 (mtm) cc_final: 0.8069 (mtm) REVERT: B 375 LEU cc_start: 0.8559 (mt) cc_final: 0.8224 (mt) REVERT: B 408 GLU cc_start: 0.8000 (pm20) cc_final: 0.7375 (pm20) REVERT: B 415 LEU cc_start: 0.8164 (mt) cc_final: 0.7926 (mm) REVERT: B 452 MET cc_start: 0.4602 (mmm) cc_final: 0.4168 (mmm) REVERT: B 587 TYR cc_start: 0.5986 (m-80) cc_final: 0.5690 (m-80) REVERT: B 590 CYS cc_start: 0.7470 (t) cc_final: 0.6235 (p) REVERT: H 334 TYR cc_start: 0.6256 (m-80) cc_final: 0.5413 (m-80) REVERT: H 484 ILE cc_start: 0.9074 (tp) cc_final: 0.8710 (pt) REVERT: H 485 GLU cc_start: 0.8615 (pp20) cc_final: 0.8393 (tm-30) REVERT: H 487 PHE cc_start: 0.8941 (m-10) cc_final: 0.8360 (m-10) REVERT: H 532 LYS cc_start: 0.9080 (mmmt) cc_final: 0.8733 (tptp) REVERT: H 537 GLU cc_start: 0.8433 (pt0) cc_final: 0.7746 (tm-30) REVERT: H 542 ARG cc_start: 0.8520 (ttp80) cc_final: 0.7614 (tmm160) REVERT: H 545 LEU cc_start: 0.8785 (mm) cc_final: 0.8326 (mm) REVERT: H 546 GLU cc_start: 0.8906 (mm-30) cc_final: 0.8324 (mm-30) REVERT: H 551 LYS cc_start: 0.8419 (pptt) cc_final: 0.8055 (pttm) REVERT: F 27 GLU cc_start: 0.8023 (pp20) cc_final: 0.7811 (pp20) REVERT: F 31 ASN cc_start: 0.8221 (m-40) cc_final: 0.7909 (m110) REVERT: F 38 LYS cc_start: 0.7884 (mtmt) cc_final: 0.7463 (mmmt) REVERT: F 42 GLN cc_start: 0.8949 (mt0) cc_final: 0.8722 (mt0) REVERT: F 44 ILE cc_start: 0.9021 (tt) cc_final: 0.8704 (pt) REVERT: F 47 LYS cc_start: 0.8167 (mmmt) cc_final: 0.7733 (tppt) REVERT: F 54 PHE cc_start: 0.7705 (m-10) cc_final: 0.7251 (m-10) REVERT: F 66 LEU cc_start: 0.8656 (tp) cc_final: 0.8296 (tp) REVERT: F 68 LYS cc_start: 0.8843 (mmtm) cc_final: 0.8588 (mmtt) REVERT: F 69 HIS cc_start: 0.8759 (m90) cc_final: 0.8226 (m90) REVERT: F 72 LYS cc_start: 0.9132 (tmmt) cc_final: 0.8625 (mtmt) REVERT: F 79 GLU cc_start: 0.8283 (tm-30) cc_final: 0.7867 (tm-30) REVERT: F 97 LEU cc_start: 0.8097 (pp) cc_final: 0.7752 (mt) REVERT: F 111 ASP cc_start: 0.8005 (m-30) cc_final: 0.7587 (m-30) REVERT: F 112 HIS cc_start: 0.7878 (t70) cc_final: 0.6540 (t70) REVERT: F 116 MET cc_start: 0.8242 (ptm) cc_final: 0.7381 (ptm) REVERT: F 121 ASP cc_start: 0.8364 (m-30) cc_final: 0.7850 (m-30) REVERT: F 141 ASN cc_start: 0.8279 (m110) cc_final: 0.7651 (m110) REVERT: F 145 ILE cc_start: 0.7844 (tt) cc_final: 0.7407 (tt) REVERT: F 154 TYR cc_start: 0.7543 (t80) cc_final: 0.7269 (t80) REVERT: F 163 GLN cc_start: 0.8755 (mm-40) cc_final: 0.8133 (pt0) REVERT: F 166 LEU cc_start: 0.8759 (mt) cc_final: 0.8226 (pp) REVERT: F 169 ILE cc_start: 0.9047 (pt) cc_final: 0.8812 (tp) REVERT: F 171 ARG cc_start: 0.8538 (ptm160) cc_final: 0.7832 (ptm-80) REVERT: F 180 ARG cc_start: 0.8151 (ptp-110) cc_final: 0.7374 (mmm-85) REVERT: F 188 GLN cc_start: 0.7902 (pt0) cc_final: 0.7656 (pt0) REVERT: F 190 LEU cc_start: 0.8655 (mt) cc_final: 0.8209 (tp) REVERT: F 191 MET cc_start: 0.8270 (tpp) cc_final: 0.7833 (mmm) REVERT: F 199 SER cc_start: 0.8549 (m) cc_final: 0.8137 (p) REVERT: F 201 TYR cc_start: 0.8781 (t80) cc_final: 0.7521 (t80) REVERT: F 202 GLU cc_start: 0.7913 (mm-30) cc_final: 0.7071 (mm-30) REVERT: F 204 ASP cc_start: 0.7500 (p0) cc_final: 0.7004 (p0) REVERT: F 206 GLU cc_start: 0.7939 (mm-30) cc_final: 0.7739 (mm-30) REVERT: F 215 GLU cc_start: 0.8380 (tp30) cc_final: 0.7818 (pp20) REVERT: F 219 MET cc_start: 0.8855 (mmt) cc_final: 0.8479 (mmt) REVERT: F 224 PHE cc_start: 0.8742 (m-10) cc_final: 0.8374 (m-10) REVERT: F 234 ILE cc_start: 0.8332 (pt) cc_final: 0.8109 (pt) REVERT: F 245 ILE cc_start: 0.8341 (mm) cc_final: 0.7861 (mt) REVERT: F 246 GLU cc_start: 0.7849 (pp20) cc_final: 0.7638 (tm-30) REVERT: F 249 MET cc_start: 0.8887 (mtm) cc_final: 0.8257 (mmp) REVERT: F 250 HIS cc_start: 0.8958 (m-70) cc_final: 0.8038 (m170) REVERT: F 253 ASP cc_start: 0.7990 (t0) cc_final: 0.7541 (t0) REVERT: F 259 PRO cc_start: 0.8711 (Cg_exo) cc_final: 0.8506 (Cg_endo) REVERT: F 261 VAL cc_start: 0.8783 (p) cc_final: 0.8513 (m) REVERT: F 273 MET cc_start: 0.8222 (tmm) cc_final: 0.7819 (ptm) REVERT: F 274 LYS cc_start: 0.8275 (tptt) cc_final: 0.7398 (tppt) REVERT: F 286 HIS cc_start: 0.8154 (t70) cc_final: 0.7485 (t70) REVERT: F 298 CYS cc_start: 0.8711 (t) cc_final: 0.8454 (t) REVERT: F 299 MET cc_start: 0.8900 (mmp) cc_final: 0.8336 (mmm) REVERT: F 303 PHE cc_start: 0.8804 (m-10) cc_final: 0.8225 (m-10) REVERT: F 313 MET cc_start: 0.8864 (ptt) cc_final: 0.8339 (ptt) REVERT: F 317 MET cc_start: 0.8313 (ppp) cc_final: 0.7653 (ppp) REVERT: F 342 ILE cc_start: 0.9224 (tt) cc_final: 0.8710 (pt) REVERT: F 345 LEU cc_start: 0.9166 (tp) cc_final: 0.8638 (mt) REVERT: F 347 ASP cc_start: 0.8636 (m-30) cc_final: 0.8332 (m-30) REVERT: F 349 LYS cc_start: 0.9172 (pptt) cc_final: 0.8735 (ptpt) REVERT: F 351 ARG cc_start: 0.8636 (ptm-80) cc_final: 0.8015 (ptm-80) REVERT: F 354 ARG cc_start: 0.8770 (ptp-170) cc_final: 0.8415 (ptt-90) REVERT: F 364 ARG cc_start: 0.8850 (tmm160) cc_final: 0.8647 (tmm160) REVERT: F 366 PHE cc_start: 0.8942 (m-80) cc_final: 0.7894 (m-80) REVERT: F 374 PHE cc_start: 0.8357 (m-10) cc_final: 0.7922 (m-10) REVERT: F 409 GLU cc_start: 0.8314 (tm-30) cc_final: 0.7883 (tm-30) REVERT: F 413 ASP cc_start: 0.8595 (m-30) cc_final: 0.7974 (m-30) REVERT: F 429 GLU cc_start: 0.8658 (pp20) cc_final: 0.8337 (pp20) REVERT: F 436 LEU cc_start: 0.9101 (mt) cc_final: 0.8862 (mt) REVERT: F 438 ARG cc_start: 0.8717 (tpt90) cc_final: 0.8291 (tpt90) REVERT: F 440 LEU cc_start: 0.8645 (mt) cc_final: 0.8400 (mt) REVERT: F 450 SER cc_start: 0.8620 (t) cc_final: 0.8131 (p) REVERT: F 454 MET cc_start: 0.8975 (ptt) cc_final: 0.8553 (tmm) REVERT: F 458 LEU cc_start: 0.9210 (mm) cc_final: 0.9003 (mt) REVERT: F 459 LYS cc_start: 0.8111 (mtmm) cc_final: 0.7716 (mttt) REVERT: F 471 GLU cc_start: 0.8193 (mm-30) cc_final: 0.7517 (mm-30) REVERT: F 473 MET cc_start: 0.7992 (mmm) cc_final: 0.7319 (mmt) REVERT: F 477 MET cc_start: 0.7369 (tmm) cc_final: 0.6388 (mmp) REVERT: F 484 MET cc_start: 0.7811 (ttt) cc_final: 0.7117 (mmm) REVERT: F 539 TYR cc_start: 0.8634 (t80) cc_final: 0.7540 (t80) REVERT: F 624 GLU cc_start: 0.8192 (tm-30) cc_final: 0.7917 (tm-30) REVERT: F 685 ASP cc_start: 0.8671 (t0) cc_final: 0.8431 (t0) REVERT: F 690 GLU cc_start: 0.8529 (pp20) cc_final: 0.8282 (tm-30) REVERT: F 694 LYS cc_start: 0.8752 (pttm) cc_final: 0.8441 (pttp) REVERT: F 699 ARG cc_start: 0.8698 (ttm110) cc_final: 0.8048 (mmm-85) REVERT: F 700 LYS cc_start: 0.8934 (mttt) cc_final: 0.8652 (mtpp) REVERT: F 702 GLU cc_start: 0.8785 (mt-10) cc_final: 0.8474 (mt-10) REVERT: F 734 PHE cc_start: 0.8582 (p90) cc_final: 0.8061 (p90) outliers start: 6 outliers final: 0 residues processed: 947 average time/residue: 0.4473 time to fit residues: 636.5138 Evaluate side-chains 855 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 854 time to evaluate : 2.880 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 55 optimal weight: 0.9980 chunk 222 optimal weight: 2.9990 chunk 33 optimal weight: 0.4980 chunk 147 optimal weight: 0.9980 chunk 180 optimal weight: 0.5980 chunk 196 optimal weight: 0.0060 chunk 19 optimal weight: 2.9990 chunk 231 optimal weight: 8.9990 chunk 259 optimal weight: 8.9990 chunk 322 optimal weight: 2.9990 chunk 295 optimal weight: 2.9990 overall best weight: 0.6196 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 59 ASN A 166 GLN A 247 GLN ** A 316 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 344 ASN G 407 HIS ** G 453 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 706 HIS C 141 ASN C 228 ASN ** C 286 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 45 HIS B 158 HIS B 316 ASN ** B 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 478 GLN ** H 697 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 134 ASN ** F 272 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 286 HIS F 593 GLN F 657 HIS ** D 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4514 r_free = 0.4514 target = 0.187340 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3970 r_free = 0.3970 target = 0.141968 restraints weight = 77282.626| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.4041 r_free = 0.4041 target = 0.147416 restraints weight = 45534.745| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.4088 r_free = 0.4088 target = 0.151155 restraints weight = 30421.383| |-----------------------------------------------------------------------------| r_work (final): 0.4061 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6570 moved from start: 0.4123 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 29233 Z= 0.158 Angle : 0.659 9.611 39417 Z= 0.350 Chirality : 0.045 0.273 4306 Planarity : 0.005 0.074 5063 Dihedral : 4.591 76.313 3863 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 14.61 Ramachandran Plot: Outliers : 0.35 % Allowed : 7.97 % Favored : 91.68 % Rotamer: Outliers : 0.19 % Allowed : 3.60 % Favored : 96.21 % 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: -1.60 (0.14), residues: 3475 helix: 0.15 (0.13), residues: 1644 sheet: -0.76 (0.27), residues: 351 loop : -2.59 (0.15), residues: 1480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP B 573 HIS 0.010 0.001 HIS H 526 PHE 0.021 0.002 PHE B 143 TYR 0.020 0.002 TYR G 698 ARG 0.011 0.001 ARG H 481 Details of bonding type rmsd hydrogen bonds : bond 0.04173 ( 1434) hydrogen bonds : angle 4.98939 ( 4152) metal coordination : bond 0.00757 ( 22) metal coordination : angle 1.55739 ( 12) covalent geometry : bond 0.00320 (29211) covalent geometry : angle 0.65874 (39405) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 931 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 925 time to evaluate : 3.133 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 17 LEU cc_start: 0.9093 (tt) cc_final: 0.8864 (tt) REVERT: A 20 GLN cc_start: 0.8242 (tp40) cc_final: 0.7506 (tp-100) REVERT: A 21 LEU cc_start: 0.8913 (mm) cc_final: 0.8561 (mt) REVERT: A 27 GLN cc_start: 0.7692 (tp40) cc_final: 0.7191 (mm110) REVERT: A 32 ASP cc_start: 0.6751 (p0) cc_final: 0.6172 (p0) REVERT: A 33 ILE cc_start: 0.8053 (tp) cc_final: 0.7832 (tp) REVERT: A 37 VAL cc_start: 0.7180 (m) cc_final: 0.6735 (p) REVERT: A 42 PHE cc_start: 0.7409 (m-80) cc_final: 0.7132 (m-80) REVERT: A 46 LYS cc_start: 0.6841 (mtmm) cc_final: 0.6626 (mtmm) REVERT: A 57 ARG cc_start: 0.7561 (ttm170) cc_final: 0.7359 (ttp80) REVERT: A 82 LEU cc_start: 0.8563 (tp) cc_final: 0.8323 (tp) REVERT: A 105 TYR cc_start: 0.8162 (t80) cc_final: 0.7515 (t80) REVERT: A 106 GLU cc_start: 0.8588 (tt0) cc_final: 0.8380 (tt0) REVERT: A 114 GLU cc_start: 0.7749 (mm-30) cc_final: 0.7546 (mm-30) REVERT: A 117 LEU cc_start: 0.8536 (mt) cc_final: 0.8182 (tt) REVERT: A 119 ARG cc_start: 0.8330 (mtt180) cc_final: 0.7922 (tpp80) REVERT: A 120 CYS cc_start: 0.8875 (m) cc_final: 0.8242 (p) REVERT: A 121 ARG cc_start: 0.8536 (ttm170) cc_final: 0.8208 (ttm-80) REVERT: A 122 GLU cc_start: 0.8338 (pp20) cc_final: 0.8090 (pp20) REVERT: A 124 LEU cc_start: 0.9079 (mt) cc_final: 0.8534 (pp) REVERT: A 127 LYS cc_start: 0.8856 (mmpt) cc_final: 0.8552 (mmpt) REVERT: A 133 CYS cc_start: 0.8348 (p) cc_final: 0.7301 (t) REVERT: A 134 VAL cc_start: 0.8525 (t) cc_final: 0.8209 (p) REVERT: A 135 ARG cc_start: 0.8802 (ttp80) cc_final: 0.8499 (ptm-80) REVERT: A 139 PHE cc_start: 0.8259 (t80) cc_final: 0.7627 (t80) REVERT: A 141 ASP cc_start: 0.8554 (t0) cc_final: 0.8312 (t70) REVERT: A 147 GLU cc_start: 0.8183 (pm20) cc_final: 0.7886 (pm20) REVERT: A 154 ARG cc_start: 0.8145 (ttp-110) cc_final: 0.7905 (mtm110) REVERT: A 155 MET cc_start: 0.8104 (tpp) cc_final: 0.7615 (tpp) REVERT: A 157 GLU cc_start: 0.7978 (mm-30) cc_final: 0.7351 (mm-30) REVERT: A 160 PHE cc_start: 0.8441 (t80) cc_final: 0.8036 (t80) REVERT: A 164 TYR cc_start: 0.7460 (p90) cc_final: 0.6564 (p90) REVERT: A 169 PHE cc_start: 0.8586 (t80) cc_final: 0.8017 (t80) REVERT: A 171 GLN cc_start: 0.8932 (mt0) cc_final: 0.8560 (pt0) REVERT: A 181 LEU cc_start: 0.9015 (mt) cc_final: 0.8812 (mt) REVERT: A 184 ASP cc_start: 0.7959 (p0) cc_final: 0.7218 (t0) REVERT: A 191 GLU cc_start: 0.7709 (pp20) cc_final: 0.7248 (pp20) REVERT: A 195 ARG cc_start: 0.8740 (mmp-170) cc_final: 0.8068 (mmp-170) REVERT: A 199 MET cc_start: 0.9059 (mpp) cc_final: 0.8328 (mtt) REVERT: A 201 TRP cc_start: 0.7996 (t60) cc_final: 0.7575 (t60) REVERT: A 205 ASN cc_start: 0.8351 (t0) cc_final: 0.8086 (t0) REVERT: A 212 TYR cc_start: 0.8361 (m-10) cc_final: 0.7891 (m-10) REVERT: A 253 MET cc_start: 0.6163 (ttt) cc_final: 0.5481 (tpp) REVERT: A 263 MET cc_start: 0.7596 (mpp) cc_final: 0.7325 (mpp) REVERT: A 306 HIS cc_start: 0.7848 (p-80) cc_final: 0.7639 (p90) REVERT: A 307 LYS cc_start: 0.8350 (mptt) cc_final: 0.8097 (mptt) REVERT: A 350 PHE cc_start: 0.8170 (t80) cc_final: 0.7565 (t80) REVERT: A 354 ASP cc_start: 0.7948 (t0) cc_final: 0.6396 (t70) REVERT: A 358 ASN cc_start: 0.8927 (m-40) cc_final: 0.8609 (m110) REVERT: A 361 PHE cc_start: 0.8242 (m-80) cc_final: 0.7009 (m-80) REVERT: A 366 MET cc_start: 0.8356 (ptp) cc_final: 0.7770 (ptt) REVERT: A 378 CYS cc_start: 0.8364 (t) cc_final: 0.7979 (t) REVERT: A 383 TYR cc_start: 0.7908 (m-80) cc_final: 0.7694 (m-80) REVERT: A 434 MET cc_start: 0.4608 (mtm) cc_final: 0.4408 (mtm) REVERT: A 452 MET cc_start: 0.3071 (ptm) cc_final: 0.2619 (ppp) REVERT: A 565 GLN cc_start: 0.8473 (tt0) cc_final: 0.7639 (tm-30) REVERT: A 566 HIS cc_start: 0.8356 (t70) cc_final: 0.7674 (t70) REVERT: A 567 ILE cc_start: 0.7783 (mp) cc_final: 0.7144 (mp) REVERT: A 573 TRP cc_start: 0.7253 (p90) cc_final: 0.5551 (p90) REVERT: A 587 TYR cc_start: 0.6683 (m-10) cc_final: 0.6146 (m-80) REVERT: G 479 MET cc_start: 0.7952 (tpp) cc_final: 0.7350 (tpp) REVERT: G 487 PHE cc_start: 0.8998 (m-10) cc_final: 0.8382 (m-80) REVERT: G 491 ILE cc_start: 0.9215 (mt) cc_final: 0.8952 (mt) REVERT: G 492 LYS cc_start: 0.7649 (tptt) cc_final: 0.6852 (tptt) REVERT: G 495 GLU cc_start: 0.8727 (OUTLIER) cc_final: 0.8174 (pp20) REVERT: G 525 MET cc_start: 0.8142 (mmm) cc_final: 0.7674 (mmm) REVERT: G 532 LYS cc_start: 0.8667 (mmmt) cc_final: 0.8344 (mmmt) REVERT: G 542 ARG cc_start: 0.8907 (mtm110) cc_final: 0.8673 (mtm-85) REVERT: C 38 LYS cc_start: 0.9046 (mtmt) cc_final: 0.8760 (mmmt) REVERT: C 45 GLN cc_start: 0.8825 (mt0) cc_final: 0.8353 (mt0) REVERT: C 48 ASN cc_start: 0.7374 (m110) cc_final: 0.7125 (m-40) REVERT: C 54 PHE cc_start: 0.8027 (m-10) cc_final: 0.7524 (m-10) REVERT: C 55 GLU cc_start: 0.8405 (mp0) cc_final: 0.7696 (pm20) REVERT: C 56 GLU cc_start: 0.8618 (mt-10) cc_final: 0.7907 (pt0) REVERT: C 58 TYR cc_start: 0.8550 (t80) cc_final: 0.8228 (t80) REVERT: C 59 ARG cc_start: 0.8465 (ttp80) cc_final: 0.8197 (ttp-110) REVERT: C 60 ASN cc_start: 0.8480 (m110) cc_final: 0.8209 (m110) REVERT: C 64 MET cc_start: 0.8606 (mtp) cc_final: 0.7969 (mtp) REVERT: C 69 HIS cc_start: 0.7642 (m-70) cc_final: 0.7330 (m-70) REVERT: C 73 LEU cc_start: 0.8626 (tt) cc_final: 0.8350 (tp) REVERT: C 77 LEU cc_start: 0.9037 (tp) cc_final: 0.8603 (tp) REVERT: C 78 ARG cc_start: 0.8901 (ttm110) cc_final: 0.8681 (ttp80) REVERT: C 83 GLU cc_start: 0.8410 (tm-30) cc_final: 0.7899 (tp30) REVERT: C 88 LYS cc_start: 0.9073 (mptt) cc_final: 0.8693 (mmmt) REVERT: C 102 LEU cc_start: 0.8856 (tt) cc_final: 0.8438 (tt) REVERT: C 111 ASP cc_start: 0.8948 (m-30) cc_final: 0.8715 (m-30) REVERT: C 113 GLN cc_start: 0.8548 (tt0) cc_final: 0.8311 (tt0) REVERT: C 116 MET cc_start: 0.8070 (ptm) cc_final: 0.7610 (ptm) REVERT: C 118 MET cc_start: 0.8593 (mmm) cc_final: 0.8165 (tmm) REVERT: C 124 MET cc_start: 0.7123 (ppp) cc_final: 0.6025 (ppp) REVERT: C 128 ARG cc_start: 0.8456 (mmt90) cc_final: 0.7355 (mmt90) REVERT: C 129 VAL cc_start: 0.8567 (m) cc_final: 0.8039 (m) REVERT: C 130 TYR cc_start: 0.8251 (t80) cc_final: 0.7615 (t80) REVERT: C 132 GLN cc_start: 0.8604 (pp30) cc_final: 0.7589 (pm20) REVERT: C 133 GLN cc_start: 0.9119 (mt0) cc_final: 0.8577 (mm110) REVERT: C 140 TYR cc_start: 0.8916 (t80) cc_final: 0.8694 (t80) REVERT: C 148 ARG cc_start: 0.8367 (ptt180) cc_final: 0.8052 (tmm-80) REVERT: C 149 ASP cc_start: 0.8619 (m-30) cc_final: 0.8286 (m-30) REVERT: C 150 GLN cc_start: 0.7886 (tm-30) cc_final: 0.7150 (tm-30) REVERT: C 159 ASP cc_start: 0.8343 (p0) cc_final: 0.8010 (p0) REVERT: C 162 ARG cc_start: 0.9032 (ptm160) cc_final: 0.8062 (ttp80) REVERT: C 167 ASP cc_start: 0.8148 (t70) cc_final: 0.7876 (t70) REVERT: C 168 MET cc_start: 0.8933 (ptp) cc_final: 0.8192 (ptp) REVERT: C 172 GLU cc_start: 0.8409 (mm-30) cc_final: 0.7955 (mm-30) REVERT: C 184 ARG cc_start: 0.8522 (ptt-90) cc_final: 0.8179 (ptm-80) REVERT: C 188 GLN cc_start: 0.8561 (pt0) cc_final: 0.8108 (pt0) REVERT: C 189 MET cc_start: 0.8849 (ptp) cc_final: 0.7488 (tmm) REVERT: C 191 MET cc_start: 0.8260 (ppp) cc_final: 0.7791 (ppp) REVERT: C 193 LEU cc_start: 0.9034 (mt) cc_final: 0.8374 (mt) REVERT: C 195 LEU cc_start: 0.9015 (mt) cc_final: 0.8767 (tp) REVERT: C 198 ARG cc_start: 0.7600 (ptm160) cc_final: 0.6093 (ptm160) REVERT: C 201 TYR cc_start: 0.8741 (t80) cc_final: 0.8307 (t80) REVERT: C 202 GLU cc_start: 0.8291 (mm-30) cc_final: 0.7728 (mm-30) REVERT: C 205 PHE cc_start: 0.8426 (t80) cc_final: 0.8070 (t80) REVERT: C 206 GLU cc_start: 0.8096 (mm-30) cc_final: 0.7745 (mm-30) REVERT: C 209 PHE cc_start: 0.8883 (t80) cc_final: 0.8566 (t80) REVERT: C 217 PHE cc_start: 0.8893 (m-10) cc_final: 0.7457 (m-10) REVERT: C 218 GLN cc_start: 0.8942 (mt0) cc_final: 0.8677 (tm-30) REVERT: C 220 GLU cc_start: 0.9027 (pt0) cc_final: 0.8333 (pp20) REVERT: C 224 PHE cc_start: 0.8392 (m-10) cc_final: 0.8155 (m-10) REVERT: C 235 LYS cc_start: 0.9083 (ptpp) cc_final: 0.8822 (pttm) REVERT: C 241 ILE cc_start: 0.9166 (mm) cc_final: 0.8950 (mt) REVERT: C 243 GLU cc_start: 0.8585 (mt-10) cc_final: 0.8000 (mt-10) REVERT: C 244 GLU cc_start: 0.8834 (mm-30) cc_final: 0.8152 (tp30) REVERT: C 249 MET cc_start: 0.8614 (tpt) cc_final: 0.8183 (ttp) REVERT: C 250 HIS cc_start: 0.8971 (m90) cc_final: 0.7301 (m-70) REVERT: C 253 ASP cc_start: 0.8539 (t70) cc_final: 0.8279 (t70) REVERT: C 254 LYS cc_start: 0.8817 (tptp) cc_final: 0.8613 (tptp) REVERT: C 255 SER cc_start: 0.8383 (m) cc_final: 0.7414 (t) REVERT: C 257 GLU cc_start: 0.8296 (tm-30) cc_final: 0.7968 (tm-30) REVERT: C 267 GLU cc_start: 0.8277 (mp0) cc_final: 0.8010 (tm-30) REVERT: C 272 HIS cc_start: 0.8719 (m-70) cc_final: 0.7896 (m-70) REVERT: C 274 LYS cc_start: 0.8892 (tptt) cc_final: 0.8221 (tppt) REVERT: C 276 ILE cc_start: 0.8509 (pt) cc_final: 0.8064 (tp) REVERT: C 286 HIS cc_start: 0.8299 (t70) cc_final: 0.7833 (t70) REVERT: C 288 LEU cc_start: 0.8852 (mt) cc_final: 0.8650 (mt) REVERT: C 289 LYS cc_start: 0.9225 (ptpt) cc_final: 0.8953 (pttm) REVERT: C 295 ASP cc_start: 0.8620 (t0) cc_final: 0.8106 (t0) REVERT: C 298 CYS cc_start: 0.9254 (t) cc_final: 0.8873 (t) REVERT: C 299 MET cc_start: 0.8998 (mmp) cc_final: 0.8567 (mmm) REVERT: C 301 LYS cc_start: 0.8633 (pttm) cc_final: 0.8261 (pptt) REVERT: C 302 LEU cc_start: 0.9241 (mt) cc_final: 0.9010 (mt) REVERT: C 308 ASN cc_start: 0.7757 (t0) cc_final: 0.6632 (t0) REVERT: C 311 LYS cc_start: 0.8876 (mptt) cc_final: 0.8589 (ptmm) REVERT: C 316 CYS cc_start: 0.9153 (p) cc_final: 0.8904 (p) REVERT: C 317 MET cc_start: 0.8739 (ppp) cc_final: 0.8426 (ppp) REVERT: C 321 LEU cc_start: 0.8738 (tp) cc_final: 0.8389 (tp) REVERT: C 322 ARG cc_start: 0.8486 (mtm180) cc_final: 0.7937 (mtt-85) REVERT: C 340 ASP cc_start: 0.8361 (m-30) cc_final: 0.7912 (m-30) REVERT: C 343 GLN cc_start: 0.8672 (mt0) cc_final: 0.8347 (mt0) REVERT: C 347 ASP cc_start: 0.8818 (m-30) cc_final: 0.8477 (m-30) REVERT: C 348 LEU cc_start: 0.8975 (pp) cc_final: 0.8610 (pp) REVERT: C 349 LYS cc_start: 0.9520 (pptt) cc_final: 0.9254 (pptt) REVERT: C 351 ARG cc_start: 0.9019 (ptm-80) cc_final: 0.8539 (ptt-90) REVERT: C 355 PHE cc_start: 0.9196 (m-10) cc_final: 0.8839 (m-10) REVERT: C 356 LEU cc_start: 0.9343 (tt) cc_final: 0.9123 (tp) REVERT: C 361 ASN cc_start: 0.8665 (m-40) cc_final: 0.8460 (m-40) REVERT: C 365 LEU cc_start: 0.9345 (tp) cc_final: 0.9057 (tp) REVERT: C 367 LYS cc_start: 0.8836 (ttpp) cc_final: 0.8343 (tptp) REVERT: C 370 ILE cc_start: 0.9344 (pt) cc_final: 0.8886 (pt) REVERT: C 373 ASP cc_start: 0.8237 (t70) cc_final: 0.7615 (t0) REVERT: C 374 PHE cc_start: 0.8677 (m-10) cc_final: 0.8225 (m-80) REVERT: C 376 TYR cc_start: 0.7869 (t80) cc_final: 0.7441 (t80) REVERT: C 391 PHE cc_start: 0.8782 (t80) cc_final: 0.8353 (t80) REVERT: C 411 ILE cc_start: 0.8628 (tt) cc_final: 0.8358 (pt) REVERT: C 413 ASP cc_start: 0.8053 (m-30) cc_final: 0.7294 (m-30) REVERT: C 416 MET cc_start: 0.7919 (ppp) cc_final: 0.7538 (ppp) REVERT: C 422 MET cc_start: 0.7581 (tpt) cc_final: 0.6671 (tpp) REVERT: C 430 ARG cc_start: 0.9243 (tpt170) cc_final: 0.8742 (tpp80) REVERT: C 434 GLN cc_start: 0.8699 (mt0) cc_final: 0.8204 (mt0) REVERT: C 450 SER cc_start: 0.7778 (t) cc_final: 0.7287 (p) REVERT: C 532 PHE cc_start: 0.8885 (t80) cc_final: 0.8109 (t80) REVERT: C 536 ARG cc_start: 0.8761 (ttt180) cc_final: 0.8185 (ttp-110) REVERT: C 603 MET cc_start: 0.8553 (mmp) cc_final: 0.7985 (ptm) REVERT: C 625 ARG cc_start: 0.8698 (mtp180) cc_final: 0.8444 (tpt170) REVERT: C 694 LYS cc_start: 0.9218 (ptpt) cc_final: 0.8909 (pttp) REVERT: C 700 LYS cc_start: 0.9161 (ptmt) cc_final: 0.8822 (ptpp) REVERT: B 19 GLU cc_start: 0.8578 (pp20) cc_final: 0.8318 (pp20) REVERT: B 25 TYR cc_start: 0.8493 (t80) cc_final: 0.8230 (t80) REVERT: B 27 GLN cc_start: 0.7794 (tp40) cc_final: 0.7104 (tp40) REVERT: B 28 GLN cc_start: 0.8641 (tm-30) cc_final: 0.8184 (tm-30) REVERT: B 32 ASP cc_start: 0.7761 (p0) cc_final: 0.6482 (p0) REVERT: B 42 PHE cc_start: 0.7809 (m-80) cc_final: 0.7004 (m-80) REVERT: B 45 HIS cc_start: 0.6282 (m170) cc_final: 0.5959 (m-70) REVERT: B 46 LYS cc_start: 0.6695 (mttt) cc_final: 0.6327 (mttt) REVERT: B 49 LEU cc_start: 0.7698 (mt) cc_final: 0.7032 (mt) REVERT: B 51 THR cc_start: 0.8478 (t) cc_final: 0.8188 (p) REVERT: B 52 CYS cc_start: 0.8216 (t) cc_final: 0.7689 (p) REVERT: B 61 MET cc_start: 0.7916 (mmp) cc_final: 0.7468 (mmp) REVERT: B 83 GLN cc_start: 0.8538 (tp40) cc_final: 0.8248 (tp40) REVERT: B 93 ASN cc_start: 0.7164 (p0) cc_final: 0.6799 (p0) REVERT: B 96 MET cc_start: 0.7307 (pmm) cc_final: 0.7013 (pmm) REVERT: B 102 GLU cc_start: 0.8368 (pm20) cc_final: 0.7612 (mm-30) REVERT: B 103 GLN cc_start: 0.8199 (tp40) cc_final: 0.7937 (tp40) REVERT: B 111 LEU cc_start: 0.8293 (mt) cc_final: 0.7949 (mp) REVERT: B 114 GLU cc_start: 0.7532 (mp0) cc_final: 0.7106 (mp0) REVERT: B 116 VAL cc_start: 0.8059 (t) cc_final: 0.7785 (m) REVERT: B 117 LEU cc_start: 0.8361 (mt) cc_final: 0.7868 (mm) REVERT: B 121 ARG cc_start: 0.7721 (ttm170) cc_final: 0.7464 (ttp-110) REVERT: B 132 ASN cc_start: 0.7731 (p0) cc_final: 0.7065 (p0) REVERT: B 141 ASP cc_start: 0.8669 (t0) cc_final: 0.7783 (p0) REVERT: B 142 LEU cc_start: 0.8602 (tp) cc_final: 0.8189 (tp) REVERT: B 146 GLU cc_start: 0.7630 (pm20) cc_final: 0.7124 (pm20) REVERT: B 149 LYS cc_start: 0.8501 (tttt) cc_final: 0.7889 (tttt) REVERT: B 150 GLN cc_start: 0.8559 (mm-40) cc_final: 0.8255 (mm110) REVERT: B 153 LYS cc_start: 0.8795 (tttt) cc_final: 0.8281 (tptt) REVERT: B 154 ARG cc_start: 0.8247 (mtt180) cc_final: 0.7201 (ttp-110) REVERT: B 155 MET cc_start: 0.8397 (tpp) cc_final: 0.7928 (tpp) REVERT: B 157 GLU cc_start: 0.8540 (mm-30) cc_final: 0.7069 (mm-30) REVERT: B 158 HIS cc_start: 0.8103 (t-90) cc_final: 0.7740 (t-90) REVERT: B 160 PHE cc_start: 0.7750 (t80) cc_final: 0.7543 (t80) REVERT: B 163 VAL cc_start: 0.8584 (m) cc_final: 0.8233 (m) REVERT: B 169 PHE cc_start: 0.8720 (t80) cc_final: 0.8339 (t80) REVERT: B 170 MET cc_start: 0.8574 (mpp) cc_final: 0.8256 (mpp) REVERT: B 171 GLN cc_start: 0.8812 (pt0) cc_final: 0.8469 (pp30) REVERT: B 174 HIS cc_start: 0.8692 (t-90) cc_final: 0.7596 (t-90) REVERT: B 177 LEU cc_start: 0.8763 (tp) cc_final: 0.8371 (pp) REVERT: B 178 ILE cc_start: 0.8579 (pt) cc_final: 0.8298 (pt) REVERT: B 184 ASP cc_start: 0.7634 (p0) cc_final: 0.7082 (m-30) REVERT: B 185 ASN cc_start: 0.7544 (m-40) cc_final: 0.6531 (m-40) REVERT: B 187 ASN cc_start: 0.6654 (t0) cc_final: 0.6216 (m110) REVERT: B 194 VAL cc_start: 0.9122 (t) cc_final: 0.8889 (t) REVERT: B 196 GLU cc_start: 0.8689 (mm-30) cc_final: 0.8125 (mm-30) REVERT: B 212 TYR cc_start: 0.8377 (m-10) cc_final: 0.8098 (m-10) REVERT: B 265 LYS cc_start: 0.8366 (tmmt) cc_final: 0.8037 (ttpp) REVERT: B 268 MET cc_start: 0.7195 (ttm) cc_final: 0.6987 (tpt) REVERT: B 348 ASN cc_start: 0.8111 (p0) cc_final: 0.7869 (p0) REVERT: B 350 PHE cc_start: 0.8147 (t80) cc_final: 0.7935 (t80) REVERT: B 352 TRP cc_start: 0.8446 (t60) cc_final: 0.7904 (t60) REVERT: B 353 PHE cc_start: 0.8716 (t80) cc_final: 0.7926 (t80) REVERT: B 354 ASP cc_start: 0.7965 (t0) cc_final: 0.6739 (t0) REVERT: B 361 PHE cc_start: 0.8157 (m-10) cc_final: 0.7930 (m-10) REVERT: B 366 MET cc_start: 0.8657 (mtm) cc_final: 0.8335 (mtm) REVERT: B 375 LEU cc_start: 0.8543 (mt) cc_final: 0.8314 (mt) REVERT: B 401 ARG cc_start: 0.7478 (tmm-80) cc_final: 0.7248 (ttp80) REVERT: B 408 GLU cc_start: 0.7922 (pm20) cc_final: 0.7431 (pm20) REVERT: B 415 LEU cc_start: 0.8198 (mt) cc_final: 0.7983 (mm) REVERT: B 452 MET cc_start: 0.4649 (mmm) cc_final: 0.4177 (mmm) REVERT: B 537 PHE cc_start: 0.8794 (t80) cc_final: 0.8216 (t80) REVERT: B 587 TYR cc_start: 0.6021 (m-80) cc_final: 0.5585 (m-80) REVERT: H 484 ILE cc_start: 0.9017 (tp) cc_final: 0.8525 (pt) REVERT: H 485 GLU cc_start: 0.8610 (pp20) cc_final: 0.8390 (tm-30) REVERT: H 487 PHE cc_start: 0.8958 (m-10) cc_final: 0.8308 (m-10) REVERT: H 532 LYS cc_start: 0.9110 (mmmt) cc_final: 0.8724 (tptp) REVERT: H 537 GLU cc_start: 0.8394 (pt0) cc_final: 0.7680 (tm-30) REVERT: H 546 GLU cc_start: 0.8845 (mm-30) cc_final: 0.8466 (mp0) REVERT: H 551 LYS cc_start: 0.8300 (pptt) cc_final: 0.7949 (pttm) REVERT: F 27 GLU cc_start: 0.8033 (pp20) cc_final: 0.7782 (pp20) REVERT: F 31 ASN cc_start: 0.8239 (m-40) cc_final: 0.7924 (m110) REVERT: F 38 LYS cc_start: 0.7891 (mtmt) cc_final: 0.7552 (mmmt) REVERT: F 39 ASN cc_start: 0.8174 (m-40) cc_final: 0.7726 (m-40) REVERT: F 42 GLN cc_start: 0.8847 (mt0) cc_final: 0.8262 (mt0) REVERT: F 44 ILE cc_start: 0.9043 (tt) cc_final: 0.8606 (pt) REVERT: F 46 ARG cc_start: 0.8244 (mtt180) cc_final: 0.7536 (mtt-85) REVERT: F 47 LYS cc_start: 0.8119 (mmmt) cc_final: 0.7675 (tppt) REVERT: F 66 LEU cc_start: 0.8740 (tp) cc_final: 0.8366 (mm) REVERT: F 72 LYS cc_start: 0.9121 (tmmt) cc_final: 0.8699 (tmmt) REVERT: F 73 LEU cc_start: 0.8779 (tt) cc_final: 0.8553 (tp) REVERT: F 79 GLU cc_start: 0.8332 (tm-30) cc_final: 0.7884 (tm-30) REVERT: F 80 VAL cc_start: 0.8775 (t) cc_final: 0.8179 (t) REVERT: F 106 ASN cc_start: 0.8478 (p0) cc_final: 0.8276 (p0) REVERT: F 111 ASP cc_start: 0.8040 (m-30) cc_final: 0.7641 (m-30) REVERT: F 112 HIS cc_start: 0.7873 (t70) cc_final: 0.6380 (t70) REVERT: F 116 MET cc_start: 0.8138 (ptm) cc_final: 0.7311 (ptm) REVERT: F 118 MET cc_start: 0.8664 (mmp) cc_final: 0.8291 (mmm) REVERT: F 121 ASP cc_start: 0.8416 (m-30) cc_final: 0.8062 (m-30) REVERT: F 126 MET cc_start: 0.8394 (ttp) cc_final: 0.8142 (ttp) REVERT: F 128 ARG cc_start: 0.8013 (mmp80) cc_final: 0.7752 (tpp80) REVERT: F 132 GLN cc_start: 0.8000 (pm20) cc_final: 0.7764 (pm20) REVERT: F 141 ASN cc_start: 0.8313 (m110) cc_final: 0.8105 (m-40) REVERT: F 145 ILE cc_start: 0.7625 (tt) cc_final: 0.7395 (tt) REVERT: F 153 ARG cc_start: 0.8105 (mtt-85) cc_final: 0.7883 (mmt90) REVERT: F 163 GLN cc_start: 0.8733 (mm-40) cc_final: 0.7949 (pp30) REVERT: F 166 LEU cc_start: 0.8684 (mt) cc_final: 0.8130 (pp) REVERT: F 171 ARG cc_start: 0.8545 (ptm160) cc_final: 0.7724 (ptm-80) REVERT: F 180 ARG cc_start: 0.8304 (ptp-110) cc_final: 0.7581 (mmm-85) REVERT: F 190 LEU cc_start: 0.8629 (mt) cc_final: 0.8169 (tp) REVERT: F 191 MET cc_start: 0.8258 (tpp) cc_final: 0.7929 (mmm) REVERT: F 199 SER cc_start: 0.8730 (m) cc_final: 0.8305 (p) REVERT: F 201 TYR cc_start: 0.8819 (t80) cc_final: 0.7556 (t80) REVERT: F 202 GLU cc_start: 0.8002 (mm-30) cc_final: 0.7136 (mm-30) REVERT: F 204 ASP cc_start: 0.7581 (p0) cc_final: 0.6872 (p0) REVERT: F 206 GLU cc_start: 0.7915 (mm-30) cc_final: 0.7641 (mm-30) REVERT: F 216 PHE cc_start: 0.8019 (t80) cc_final: 0.7753 (t80) REVERT: F 224 PHE cc_start: 0.8758 (m-10) cc_final: 0.8341 (m-10) REVERT: F 234 ILE cc_start: 0.8444 (pt) cc_final: 0.8195 (pt) REVERT: F 245 ILE cc_start: 0.8416 (mm) cc_final: 0.7613 (mt) REVERT: F 246 GLU cc_start: 0.7684 (pp20) cc_final: 0.7417 (tm-30) REVERT: F 249 MET cc_start: 0.8895 (mtm) cc_final: 0.8381 (mtm) REVERT: F 250 HIS cc_start: 0.8766 (m-70) cc_final: 0.8015 (m170) REVERT: F 259 PRO cc_start: 0.8917 (Cg_exo) cc_final: 0.8633 (Cg_endo) REVERT: F 262 LYS cc_start: 0.9191 (tmmt) cc_final: 0.8953 (tmtt) REVERT: F 273 MET cc_start: 0.8152 (tmm) cc_final: 0.7859 (ptm) REVERT: F 275 THR cc_start: 0.8114 (p) cc_final: 0.7855 (p) REVERT: F 286 HIS cc_start: 0.8068 (t-90) cc_final: 0.7676 (t-170) REVERT: F 287 MET cc_start: 0.7842 (ptm) cc_final: 0.6500 (ptm) REVERT: F 295 ASP cc_start: 0.8515 (t0) cc_final: 0.7840 (t0) REVERT: F 302 LEU cc_start: 0.8851 (mt) cc_final: 0.7579 (mt) REVERT: F 303 PHE cc_start: 0.8580 (m-10) cc_final: 0.8107 (m-10) REVERT: F 305 ARG cc_start: 0.8262 (mtm-85) cc_final: 0.7637 (mtm-85) REVERT: F 313 MET cc_start: 0.8931 (ptt) cc_final: 0.8541 (ptt) REVERT: F 314 CYS cc_start: 0.8679 (p) cc_final: 0.7983 (p) REVERT: F 317 MET cc_start: 0.8416 (ppp) cc_final: 0.7709 (ppp) REVERT: F 345 LEU cc_start: 0.9156 (tp) cc_final: 0.8677 (mt) REVERT: F 347 ASP cc_start: 0.8688 (m-30) cc_final: 0.8337 (m-30) REVERT: F 349 LYS cc_start: 0.9149 (pptt) cc_final: 0.8646 (ptpt) REVERT: F 351 ARG cc_start: 0.8572 (ptm-80) cc_final: 0.7948 (ptm-80) REVERT: F 354 ARG cc_start: 0.8753 (ptp-170) cc_final: 0.8274 (ptt-90) REVERT: F 361 ASN cc_start: 0.8421 (m-40) cc_final: 0.7685 (p0) REVERT: F 364 ARG cc_start: 0.8774 (tmm160) cc_final: 0.8493 (tmm160) REVERT: F 366 PHE cc_start: 0.8970 (m-80) cc_final: 0.7886 (m-80) REVERT: F 367 LYS cc_start: 0.9196 (ptmm) cc_final: 0.8765 (ptpt) REVERT: F 368 GLN cc_start: 0.8901 (pp30) cc_final: 0.8655 (pp30) REVERT: F 374 PHE cc_start: 0.8347 (m-10) cc_final: 0.7966 (m-10) REVERT: F 376 TYR cc_start: 0.7987 (t80) cc_final: 0.7576 (t80) REVERT: F 383 ARG cc_start: 0.7706 (ptp90) cc_final: 0.7294 (ptp90) REVERT: F 387 TYR cc_start: 0.8750 (m-10) cc_final: 0.8222 (m-10) REVERT: F 409 GLU cc_start: 0.8338 (tm-30) cc_final: 0.7872 (tm-30) REVERT: F 413 ASP cc_start: 0.8573 (m-30) cc_final: 0.7902 (m-30) REVERT: F 425 LYS cc_start: 0.8579 (tptt) cc_final: 0.8092 (mmtm) REVERT: F 426 ASP cc_start: 0.8931 (p0) cc_final: 0.8649 (p0) REVERT: F 433 LYS cc_start: 0.9203 (pttt) cc_final: 0.8945 (pttm) REVERT: F 438 ARG cc_start: 0.8726 (tpt90) cc_final: 0.8299 (tpt90) REVERT: F 450 SER cc_start: 0.8559 (t) cc_final: 0.8047 (p) REVERT: F 454 MET cc_start: 0.8842 (ptt) cc_final: 0.8343 (ptt) REVERT: F 471 GLU cc_start: 0.8144 (mm-30) cc_final: 0.7528 (mm-30) REVERT: F 473 MET cc_start: 0.8003 (mmm) cc_final: 0.7602 (mmm) REVERT: F 484 MET cc_start: 0.7763 (ttt) cc_final: 0.7372 (tpt) REVERT: F 539 TYR cc_start: 0.8658 (t80) cc_final: 0.7527 (t80) REVERT: F 624 GLU cc_start: 0.8145 (tm-30) cc_final: 0.7857 (tm-30) REVERT: F 625 ARG cc_start: 0.8567 (mpp-170) cc_final: 0.8273 (mpp-170) REVERT: F 629 ARG cc_start: 0.8501 (ttm110) cc_final: 0.8228 (ptp-110) REVERT: F 685 ASP cc_start: 0.8594 (t0) cc_final: 0.8246 (t0) REVERT: F 699 ARG cc_start: 0.8709 (ttm110) cc_final: 0.8036 (mmm-85) REVERT: F 700 LYS cc_start: 0.8957 (mttt) cc_final: 0.8687 (mtpp) REVERT: F 702 GLU cc_start: 0.8802 (mt-10) cc_final: 0.8483 (mt-10) REVERT: F 730 LEU cc_start: 0.7909 (mt) cc_final: 0.7319 (mt) REVERT: F 733 ARG cc_start: 0.8245 (mpp-170) cc_final: 0.7466 (ptp90) REVERT: F 734 PHE cc_start: 0.8284 (p90) cc_final: 0.7300 (p90) REVERT: D 25 LYS cc_start: 0.8408 (tptp) cc_final: 0.8137 (mmtp) outliers start: 6 outliers final: 3 residues processed: 929 average time/residue: 0.4344 time to fit residues: 607.4217 Evaluate side-chains 855 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 851 time to evaluate : 2.876 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 341 optimal weight: 50.0000 chunk 216 optimal weight: 5.9990 chunk 309 optimal weight: 0.5980 chunk 17 optimal weight: 0.9990 chunk 107 optimal weight: 3.9990 chunk 6 optimal weight: 6.9990 chunk 85 optimal weight: 0.7980 chunk 192 optimal weight: 3.9990 chunk 308 optimal weight: 0.2980 chunk 274 optimal weight: 1.9990 chunk 135 optimal weight: 1.9990 overall best weight: 0.9384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 73 HIS A 83 GLN A 348 ASN G 453 ASN ** G 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 228 ASN ** C 286 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 435 HIS ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 664 GLN B 73 HIS B 118 GLN B 165 HIS B 278 ASN B 316 ASN ** B 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 595 ASN ** H 697 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 705 GLN ** F 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 222 GLN ** F 593 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 657 HIS D 28 ASN ** D 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4470 r_free = 0.4470 target = 0.183941 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3961 r_free = 0.3961 target = 0.142182 restraints weight = 76752.148| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.4027 r_free = 0.4027 target = 0.147321 restraints weight = 44376.252| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.4071 r_free = 0.4071 target = 0.150851 restraints weight = 29210.996| |-----------------------------------------------------------------------------| r_work (final): 0.4054 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6593 moved from start: 0.4618 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 29233 Z= 0.187 Angle : 0.659 7.940 39417 Z= 0.354 Chirality : 0.045 0.236 4306 Planarity : 0.005 0.080 5063 Dihedral : 4.655 85.402 3863 Min Nonbonded Distance : 2.290 Molprobity Statistics. All-atom Clashscore : 15.99 Ramachandran Plot: Outliers : 0.35 % Allowed : 8.17 % Favored : 91.48 % Rotamer: Outliers : 0.16 % Allowed : 2.75 % Favored : 97.10 % 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: -1.44 (0.14), residues: 3475 helix: 0.29 (0.13), residues: 1633 sheet: -0.68 (0.27), residues: 361 loop : -2.52 (0.15), residues: 1481 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP B 573 HIS 0.009 0.001 HIS H 526 PHE 0.028 0.002 PHE G 487 TYR 0.027 0.002 TYR H 463 ARG 0.011 0.001 ARG H 481 Details of bonding type rmsd hydrogen bonds : bond 0.04090 ( 1434) hydrogen bonds : angle 4.92442 ( 4152) metal coordination : bond 0.00570 ( 22) metal coordination : angle 1.33559 ( 12) covalent geometry : bond 0.00361 (29211) covalent geometry : angle 0.65879 (39405) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 931 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 926 time to evaluate : 3.388 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 20 GLN cc_start: 0.8389 (tp40) cc_final: 0.7693 (tp-100) REVERT: A 22 LYS cc_start: 0.8228 (tppt) cc_final: 0.7863 (tppt) REVERT: A 25 TYR cc_start: 0.8772 (t80) cc_final: 0.8551 (t80) REVERT: A 27 GLN cc_start: 0.7836 (tp40) cc_final: 0.7304 (mm110) REVERT: A 32 ASP cc_start: 0.6890 (p0) cc_final: 0.6240 (p0) REVERT: A 33 ILE cc_start: 0.8061 (tp) cc_final: 0.7829 (tp) REVERT: A 37 VAL cc_start: 0.7160 (m) cc_final: 0.6724 (p) REVERT: A 42 PHE cc_start: 0.7281 (m-80) cc_final: 0.7001 (m-80) REVERT: A 46 LYS cc_start: 0.6871 (mtmm) cc_final: 0.6613 (mtmm) REVERT: A 77 VAL cc_start: 0.8776 (m) cc_final: 0.8523 (m) REVERT: A 83 GLN cc_start: 0.8742 (tp-100) cc_final: 0.8319 (tp40) REVERT: A 93 ASN cc_start: 0.7926 (p0) cc_final: 0.7637 (p0) REVERT: A 103 GLN cc_start: 0.7862 (pm20) cc_final: 0.7414 (pm20) REVERT: A 105 TYR cc_start: 0.8199 (t80) cc_final: 0.7646 (t80) REVERT: A 117 LEU cc_start: 0.8541 (mt) cc_final: 0.8153 (tt) REVERT: A 119 ARG cc_start: 0.8443 (mtt180) cc_final: 0.7812 (tpp80) REVERT: A 120 CYS cc_start: 0.8892 (m) cc_final: 0.8243 (p) REVERT: A 121 ARG cc_start: 0.8480 (ttm170) cc_final: 0.8178 (ttm-80) REVERT: A 122 GLU cc_start: 0.8349 (pp20) cc_final: 0.8108 (pp20) REVERT: A 124 LEU cc_start: 0.9139 (mt) cc_final: 0.8492 (pp) REVERT: A 127 LYS cc_start: 0.8970 (mmpt) cc_final: 0.8630 (mmpt) REVERT: A 133 CYS cc_start: 0.8458 (p) cc_final: 0.7597 (t) REVERT: A 134 VAL cc_start: 0.8597 (t) cc_final: 0.8252 (p) REVERT: A 135 ARG cc_start: 0.8849 (ttp80) cc_final: 0.8439 (ptm-80) REVERT: A 139 PHE cc_start: 0.8398 (t80) cc_final: 0.7900 (t80) REVERT: A 153 LYS cc_start: 0.8904 (tttm) cc_final: 0.8467 (tttm) REVERT: A 154 ARG cc_start: 0.8217 (ttp-110) cc_final: 0.7921 (mtp-110) REVERT: A 155 MET cc_start: 0.8083 (tpp) cc_final: 0.7689 (tpp) REVERT: A 159 LYS cc_start: 0.9071 (mttt) cc_final: 0.8717 (mttt) REVERT: A 160 PHE cc_start: 0.8509 (t80) cc_final: 0.8197 (t80) REVERT: A 165 HIS cc_start: 0.8483 (m-70) cc_final: 0.8233 (m-70) REVERT: A 169 PHE cc_start: 0.8688 (t80) cc_final: 0.8007 (t80) REVERT: A 181 LEU cc_start: 0.9010 (mt) cc_final: 0.8793 (mt) REVERT: A 184 ASP cc_start: 0.8050 (p0) cc_final: 0.7320 (t0) REVERT: A 191 GLU cc_start: 0.7754 (pp20) cc_final: 0.7378 (pp20) REVERT: A 195 ARG cc_start: 0.8799 (mmp-170) cc_final: 0.8272 (mmp-170) REVERT: A 201 TRP cc_start: 0.8071 (t60) cc_final: 0.7643 (t60) REVERT: A 205 ASN cc_start: 0.8361 (t0) cc_final: 0.8015 (t0) REVERT: A 253 MET cc_start: 0.6037 (ttt) cc_final: 0.5571 (tpp) REVERT: A 258 LYS cc_start: 0.8799 (ttmm) cc_final: 0.8208 (tppt) REVERT: A 263 MET cc_start: 0.7916 (mpp) cc_final: 0.7525 (mpp) REVERT: A 269 MET cc_start: 0.8616 (mtm) cc_final: 0.8250 (mtm) REVERT: A 298 LEU cc_start: 0.8650 (mt) cc_final: 0.8354 (mt) REVERT: A 306 HIS cc_start: 0.7917 (p-80) cc_final: 0.7661 (p90) REVERT: A 307 LYS cc_start: 0.8366 (mptt) cc_final: 0.8109 (mptt) REVERT: A 350 PHE cc_start: 0.8155 (t80) cc_final: 0.7487 (t80) REVERT: A 354 ASP cc_start: 0.8030 (t0) cc_final: 0.7098 (t0) REVERT: A 361 PHE cc_start: 0.8304 (m-80) cc_final: 0.7389 (m-80) REVERT: A 366 MET cc_start: 0.8470 (ptp) cc_final: 0.7926 (ptt) REVERT: A 372 LYS cc_start: 0.8531 (mmtt) cc_final: 0.8260 (mmtt) REVERT: A 378 CYS cc_start: 0.8487 (t) cc_final: 0.8109 (t) REVERT: A 415 LEU cc_start: 0.8389 (tp) cc_final: 0.8177 (tp) REVERT: A 430 CYS cc_start: 0.8104 (m) cc_final: 0.7871 (m) REVERT: A 434 MET cc_start: 0.5457 (mtm) cc_final: 0.4093 (mtm) REVERT: A 439 MET cc_start: 0.1226 (pmm) cc_final: 0.0902 (mtm) REVERT: A 443 PHE cc_start: 0.8031 (t80) cc_final: 0.7724 (t80) REVERT: A 452 MET cc_start: 0.4610 (ptm) cc_final: 0.3038 (ppp) REVERT: A 454 MET cc_start: 0.6687 (mtp) cc_final: 0.6349 (ttp) REVERT: A 565 GLN cc_start: 0.8654 (tt0) cc_final: 0.7820 (tm-30) REVERT: A 566 HIS cc_start: 0.8131 (t70) cc_final: 0.7561 (t70) REVERT: A 567 ILE cc_start: 0.7866 (mp) cc_final: 0.7203 (mp) REVERT: A 573 TRP cc_start: 0.7194 (p90) cc_final: 0.5380 (p90) REVERT: A 580 ARG cc_start: 0.6679 (mtt180) cc_final: 0.6440 (mtt-85) REVERT: G 479 MET cc_start: 0.8058 (tpp) cc_final: 0.7352 (tpp) REVERT: G 494 PHE cc_start: 0.8923 (m-10) cc_final: 0.8595 (m-10) REVERT: G 525 MET cc_start: 0.8131 (mmm) cc_final: 0.7602 (mmm) REVERT: G 532 LYS cc_start: 0.8647 (mmmt) cc_final: 0.8283 (mmmt) REVERT: C 26 ASP cc_start: 0.8528 (t0) cc_final: 0.8169 (t0) REVERT: C 38 LYS cc_start: 0.9007 (mtmt) cc_final: 0.8390 (pttm) REVERT: C 44 ILE cc_start: 0.8896 (tt) cc_final: 0.8538 (tt) REVERT: C 45 GLN cc_start: 0.8866 (mt0) cc_final: 0.8334 (mt0) REVERT: C 48 ASN cc_start: 0.7425 (m110) cc_final: 0.7142 (m-40) REVERT: C 53 SER cc_start: 0.7987 (p) cc_final: 0.7283 (p) REVERT: C 54 PHE cc_start: 0.7944 (m-10) cc_final: 0.7486 (m-10) REVERT: C 55 GLU cc_start: 0.8406 (mp0) cc_final: 0.7987 (mp0) REVERT: C 56 GLU cc_start: 0.8598 (mt-10) cc_final: 0.8223 (pt0) REVERT: C 58 TYR cc_start: 0.8659 (t80) cc_final: 0.8133 (t80) REVERT: C 59 ARG cc_start: 0.8466 (ttp80) cc_final: 0.7976 (ttp-110) REVERT: C 60 ASN cc_start: 0.8496 (m110) cc_final: 0.8267 (m110) REVERT: C 62 TYR cc_start: 0.8579 (t80) cc_final: 0.8168 (t80) REVERT: C 64 MET cc_start: 0.8463 (mtp) cc_final: 0.7809 (mtp) REVERT: C 68 LYS cc_start: 0.8827 (mmmt) cc_final: 0.8486 (mmpt) REVERT: C 69 HIS cc_start: 0.7832 (m-70) cc_final: 0.7530 (m-70) REVERT: C 71 GLU cc_start: 0.8322 (pm20) cc_final: 0.7871 (pm20) REVERT: C 78 ARG cc_start: 0.8989 (ttm110) cc_final: 0.8702 (ttp80) REVERT: C 79 GLU cc_start: 0.8661 (pm20) cc_final: 0.8435 (mp0) REVERT: C 83 GLU cc_start: 0.8332 (tm-30) cc_final: 0.7906 (tp30) REVERT: C 87 ASN cc_start: 0.8872 (m-40) cc_final: 0.8664 (m-40) REVERT: C 88 LYS cc_start: 0.9055 (mptt) cc_final: 0.8499 (mmtp) REVERT: C 102 LEU cc_start: 0.8889 (tt) cc_final: 0.8632 (tt) REVERT: C 111 ASP cc_start: 0.8925 (m-30) cc_final: 0.8676 (m-30) REVERT: C 112 HIS cc_start: 0.8048 (t70) cc_final: 0.6887 (t-170) REVERT: C 113 GLN cc_start: 0.8662 (tt0) cc_final: 0.8378 (tt0) REVERT: C 116 MET cc_start: 0.8117 (ptm) cc_final: 0.7338 (ptm) REVERT: C 118 MET cc_start: 0.8620 (mmm) cc_final: 0.7889 (tmm) REVERT: C 122 ILE cc_start: 0.9118 (mt) cc_final: 0.8006 (mt) REVERT: C 124 MET cc_start: 0.7191 (ppp) cc_final: 0.5803 (ppp) REVERT: C 125 TYR cc_start: 0.7651 (t80) cc_final: 0.7340 (t80) REVERT: C 126 MET cc_start: 0.8178 (ttp) cc_final: 0.7976 (ttp) REVERT: C 128 ARG cc_start: 0.8567 (mmt90) cc_final: 0.7375 (mmt90) REVERT: C 129 VAL cc_start: 0.8532 (m) cc_final: 0.7860 (m) REVERT: C 130 TYR cc_start: 0.8642 (t80) cc_final: 0.7811 (t80) REVERT: C 132 GLN cc_start: 0.8638 (pp30) cc_final: 0.7926 (pm20) REVERT: C 133 GLN cc_start: 0.9093 (tt0) cc_final: 0.8763 (mm110) REVERT: C 148 ARG cc_start: 0.8445 (ptt180) cc_final: 0.8118 (tmm-80) REVERT: C 149 ASP cc_start: 0.8719 (m-30) cc_final: 0.8244 (m-30) REVERT: C 158 ARG cc_start: 0.8407 (tpt-90) cc_final: 0.8137 (tpt-90) REVERT: C 159 ASP cc_start: 0.8407 (p0) cc_final: 0.8065 (p0) REVERT: C 162 ARG cc_start: 0.8943 (ptm160) cc_final: 0.8217 (ttp80) REVERT: C 163 GLN cc_start: 0.8999 (mm-40) cc_final: 0.8550 (pp30) REVERT: C 165 LEU cc_start: 0.9331 (mt) cc_final: 0.9109 (pp) REVERT: C 167 ASP cc_start: 0.8244 (t70) cc_final: 0.7984 (t70) REVERT: C 168 MET cc_start: 0.8993 (ptp) cc_final: 0.8345 (ptt) REVERT: C 172 GLU cc_start: 0.8420 (mm-30) cc_final: 0.7763 (mm-30) REVERT: C 185 ASN cc_start: 0.8409 (t0) cc_final: 0.7874 (t0) REVERT: C 188 GLN cc_start: 0.8489 (pt0) cc_final: 0.7914 (pp30) REVERT: C 191 MET cc_start: 0.8366 (ppp) cc_final: 0.7949 (ppp) REVERT: C 195 LEU cc_start: 0.9006 (mt) cc_final: 0.8748 (tp) REVERT: C 198 ARG cc_start: 0.7727 (ptm160) cc_final: 0.5958 (ptm160) REVERT: C 201 TYR cc_start: 0.8831 (t80) cc_final: 0.8360 (t80) REVERT: C 202 GLU cc_start: 0.8698 (mm-30) cc_final: 0.7915 (mm-30) REVERT: C 205 PHE cc_start: 0.8519 (t80) cc_final: 0.8035 (t80) REVERT: C 206 GLU cc_start: 0.8446 (mm-30) cc_final: 0.7641 (mm-30) REVERT: C 209 PHE cc_start: 0.8895 (t80) cc_final: 0.8615 (t80) REVERT: C 217 PHE cc_start: 0.8850 (m-10) cc_final: 0.7447 (m-10) REVERT: C 218 GLN cc_start: 0.8961 (mt0) cc_final: 0.8611 (tm-30) REVERT: C 220 GLU cc_start: 0.8966 (pt0) cc_final: 0.8312 (pp20) REVERT: C 222 GLN cc_start: 0.8917 (tp40) cc_final: 0.8549 (mm-40) REVERT: C 224 PHE cc_start: 0.8415 (m-10) cc_final: 0.8039 (m-10) REVERT: C 235 LYS cc_start: 0.9105 (ptpp) cc_final: 0.8861 (pttm) REVERT: C 238 GLU cc_start: 0.8685 (tp30) cc_final: 0.8479 (tp30) REVERT: C 241 ILE cc_start: 0.9131 (mm) cc_final: 0.8871 (mt) REVERT: C 243 GLU cc_start: 0.8654 (mt-10) cc_final: 0.8249 (mt-10) REVERT: C 244 GLU cc_start: 0.8814 (mm-30) cc_final: 0.8178 (tp30) REVERT: C 250 HIS cc_start: 0.9018 (m90) cc_final: 0.8607 (m90) REVERT: C 253 ASP cc_start: 0.8845 (t70) cc_final: 0.8571 (t70) REVERT: C 254 LYS cc_start: 0.8822 (tptp) cc_final: 0.8538 (tptp) REVERT: C 255 SER cc_start: 0.8451 (m) cc_final: 0.7452 (t) REVERT: C 258 GLU cc_start: 0.8489 (mp0) cc_final: 0.8064 (mp0) REVERT: C 260 ILE cc_start: 0.8682 (mm) cc_final: 0.8429 (tp) REVERT: C 271 LYS cc_start: 0.8956 (tmtt) cc_final: 0.8652 (tmtt) REVERT: C 272 HIS cc_start: 0.8834 (m-70) cc_final: 0.8097 (m-70) REVERT: C 274 LYS cc_start: 0.8911 (tptt) cc_final: 0.8243 (tppt) REVERT: C 276 ILE cc_start: 0.8468 (pt) cc_final: 0.8105 (tp) REVERT: C 279 MET cc_start: 0.6495 (ptm) cc_final: 0.6151 (ptm) REVERT: C 286 HIS cc_start: 0.8390 (t70) cc_final: 0.7890 (t70) REVERT: C 288 LEU cc_start: 0.9002 (mt) cc_final: 0.8787 (mt) REVERT: C 289 LYS cc_start: 0.9320 (ptpt) cc_final: 0.9084 (pttm) REVERT: C 290 ASN cc_start: 0.8305 (m110) cc_final: 0.7593 (m-40) REVERT: C 295 ASP cc_start: 0.8593 (t0) cc_final: 0.8075 (t0) REVERT: C 298 CYS cc_start: 0.9280 (t) cc_final: 0.8804 (t) REVERT: C 299 MET cc_start: 0.9131 (mmp) cc_final: 0.8592 (mmm) REVERT: C 301 LYS cc_start: 0.8699 (pttm) cc_final: 0.8270 (pptt) REVERT: C 302 LEU cc_start: 0.9280 (mt) cc_final: 0.8976 (mt) REVERT: C 313 MET cc_start: 0.8759 (ptm) cc_final: 0.8295 (tmm) REVERT: C 317 MET cc_start: 0.8628 (ppp) cc_final: 0.8397 (ppp) REVERT: C 321 LEU cc_start: 0.8716 (tp) cc_final: 0.8382 (tp) REVERT: C 322 ARG cc_start: 0.8475 (mtm180) cc_final: 0.8265 (mtm180) REVERT: C 340 ASP cc_start: 0.8325 (m-30) cc_final: 0.7825 (m-30) REVERT: C 343 GLN cc_start: 0.8708 (mt0) cc_final: 0.8364 (mt0) REVERT: C 347 ASP cc_start: 0.8832 (m-30) cc_final: 0.8442 (m-30) REVERT: C 348 LEU cc_start: 0.9027 (pp) cc_final: 0.8763 (pp) REVERT: C 349 LYS cc_start: 0.9497 (pptt) cc_final: 0.9243 (pptt) REVERT: C 351 ARG cc_start: 0.9077 (ptm-80) cc_final: 0.8627 (ptt-90) REVERT: C 354 ARG cc_start: 0.9173 (ptt90) cc_final: 0.8797 (ptm160) REVERT: C 355 PHE cc_start: 0.9224 (m-10) cc_final: 0.8486 (m-10) REVERT: C 356 LEU cc_start: 0.9349 (tt) cc_final: 0.8760 (tp) REVERT: C 361 ASN cc_start: 0.8727 (m-40) cc_final: 0.8471 (m110) REVERT: C 365 LEU cc_start: 0.9242 (tp) cc_final: 0.8971 (tp) REVERT: C 367 LYS cc_start: 0.8908 (ttpp) cc_final: 0.8350 (tptp) REVERT: C 370 ILE cc_start: 0.9334 (pt) cc_final: 0.8877 (pt) REVERT: C 373 ASP cc_start: 0.8339 (t70) cc_final: 0.8001 (t0) REVERT: C 374 PHE cc_start: 0.8758 (m-10) cc_final: 0.8299 (m-80) REVERT: C 391 PHE cc_start: 0.8828 (t80) cc_final: 0.8334 (t80) REVERT: C 392 ILE cc_start: 0.8190 (OUTLIER) cc_final: 0.7761 (tp) REVERT: C 411 ILE cc_start: 0.8700 (tt) cc_final: 0.8313 (pt) REVERT: C 413 ASP cc_start: 0.8138 (m-30) cc_final: 0.7384 (m-30) REVERT: C 416 MET cc_start: 0.8018 (ppp) cc_final: 0.7553 (ppp) REVERT: C 420 ARG cc_start: 0.8573 (tpp80) cc_final: 0.8243 (mmm160) REVERT: C 421 PHE cc_start: 0.8495 (m-80) cc_final: 0.7948 (m-80) REVERT: C 430 ARG cc_start: 0.9161 (tpt170) cc_final: 0.8721 (tpp80) REVERT: C 434 GLN cc_start: 0.8787 (mt0) cc_final: 0.8169 (mm110) REVERT: C 450 SER cc_start: 0.7754 (t) cc_final: 0.7501 (p) REVERT: C 474 PHE cc_start: 0.8680 (m-80) cc_final: 0.8442 (m-10) REVERT: C 536 ARG cc_start: 0.8766 (ttt180) cc_final: 0.8484 (mtm-85) REVERT: C 603 MET cc_start: 0.8501 (mmp) cc_final: 0.7981 (ptm) REVERT: C 631 LEU cc_start: 0.9120 (tt) cc_final: 0.8688 (tp) REVERT: C 694 LYS cc_start: 0.9188 (ptpt) cc_final: 0.8904 (pttp) REVERT: C 697 ASP cc_start: 0.8782 (p0) cc_final: 0.8581 (p0) REVERT: C 700 LYS cc_start: 0.9158 (ptmt) cc_final: 0.8771 (ptpp) REVERT: C 734 PHE cc_start: 0.7837 (p90) cc_final: 0.7241 (p90) REVERT: B 19 GLU cc_start: 0.8609 (pp20) cc_final: 0.8381 (pp20) REVERT: B 20 GLN cc_start: 0.8566 (tp40) cc_final: 0.8313 (tp-100) REVERT: B 22 LYS cc_start: 0.8464 (tppt) cc_final: 0.7475 (tppt) REVERT: B 26 GLU cc_start: 0.8231 (mt-10) cc_final: 0.7869 (mt-10) REVERT: B 28 GLN cc_start: 0.8595 (tm-30) cc_final: 0.8086 (tm-30) REVERT: B 42 PHE cc_start: 0.7771 (m-80) cc_final: 0.6958 (m-80) REVERT: B 45 HIS cc_start: 0.6600 (m170) cc_final: 0.6187 (m170) REVERT: B 47 MET cc_start: 0.7275 (tmm) cc_final: 0.7045 (tmm) REVERT: B 49 LEU cc_start: 0.7802 (mt) cc_final: 0.7175 (mt) REVERT: B 51 THR cc_start: 0.8476 (t) cc_final: 0.8146 (p) REVERT: B 52 CYS cc_start: 0.8213 (t) cc_final: 0.7634 (p) REVERT: B 55 TYR cc_start: 0.8494 (t80) cc_final: 0.7587 (t80) REVERT: B 61 MET cc_start: 0.8109 (mmp) cc_final: 0.7586 (mmp) REVERT: B 83 GLN cc_start: 0.8524 (tp40) cc_final: 0.8188 (tp40) REVERT: B 96 MET cc_start: 0.7396 (pmm) cc_final: 0.6949 (pmm) REVERT: B 102 GLU cc_start: 0.8332 (pm20) cc_final: 0.8103 (pm20) REVERT: B 111 LEU cc_start: 0.8262 (mt) cc_final: 0.7901 (mp) REVERT: B 114 GLU cc_start: 0.7621 (mp0) cc_final: 0.7195 (mp0) REVERT: B 116 VAL cc_start: 0.8123 (t) cc_final: 0.7809 (m) REVERT: B 117 LEU cc_start: 0.8550 (mt) cc_final: 0.8129 (mm) REVERT: B 118 GLN cc_start: 0.8538 (OUTLIER) cc_final: 0.8186 (pp30) REVERT: B 120 CYS cc_start: 0.8416 (m) cc_final: 0.8206 (m) REVERT: B 121 ARG cc_start: 0.7804 (ttm170) cc_final: 0.7534 (mtm110) REVERT: B 123 TYR cc_start: 0.8651 (t80) cc_final: 0.7903 (t80) REVERT: B 126 LYS cc_start: 0.8659 (pttt) cc_final: 0.7791 (pttt) REVERT: B 127 LYS cc_start: 0.9000 (mmtt) cc_final: 0.8654 (mmtt) REVERT: B 129 ASN cc_start: 0.8712 (p0) cc_final: 0.8374 (p0) REVERT: B 132 ASN cc_start: 0.8011 (p0) cc_final: 0.7443 (p0) REVERT: B 136 LEU cc_start: 0.8432 (mp) cc_final: 0.8095 (mp) REVERT: B 141 ASP cc_start: 0.8742 (t0) cc_final: 0.8447 (t0) REVERT: B 149 LYS cc_start: 0.8535 (tttt) cc_final: 0.8093 (tttt) REVERT: B 153 LYS cc_start: 0.8861 (tttt) cc_final: 0.8338 (tptt) REVERT: B 154 ARG cc_start: 0.8223 (mtt180) cc_final: 0.7173 (ttp-110) REVERT: B 155 MET cc_start: 0.8435 (tpp) cc_final: 0.7858 (tpp) REVERT: B 157 GLU cc_start: 0.8426 (mm-30) cc_final: 0.7057 (mm-30) REVERT: B 158 HIS cc_start: 0.8174 (t-90) cc_final: 0.7874 (t-90) REVERT: B 163 VAL cc_start: 0.8487 (m) cc_final: 0.8210 (m) REVERT: B 169 PHE cc_start: 0.8858 (t80) cc_final: 0.8317 (t80) REVERT: B 170 MET cc_start: 0.8587 (mpp) cc_final: 0.8142 (mpp) REVERT: B 171 GLN cc_start: 0.8834 (pt0) cc_final: 0.8471 (pp30) REVERT: B 174 HIS cc_start: 0.8735 (t-90) cc_final: 0.7975 (t-90) REVERT: B 184 ASP cc_start: 0.7721 (p0) cc_final: 0.7331 (m-30) REVERT: B 185 ASN cc_start: 0.7642 (m-40) cc_final: 0.6646 (m-40) REVERT: B 187 ASN cc_start: 0.6821 (t0) cc_final: 0.6322 (m110) REVERT: B 195 ARG cc_start: 0.8723 (ttp-170) cc_final: 0.8045 (ttp80) REVERT: B 201 TRP cc_start: 0.7975 (t60) cc_final: 0.7704 (t60) REVERT: B 204 TYR cc_start: 0.8341 (t80) cc_final: 0.8023 (t80) REVERT: B 212 TYR cc_start: 0.8311 (m-10) cc_final: 0.7941 (m-10) REVERT: B 250 TYR cc_start: 0.7827 (t80) cc_final: 0.7297 (t80) REVERT: B 291 GLN cc_start: 0.8578 (mp10) cc_final: 0.8189 (mp10) REVERT: B 348 ASN cc_start: 0.8141 (p0) cc_final: 0.7900 (p0) REVERT: B 352 TRP cc_start: 0.8462 (t60) cc_final: 0.8084 (t60) REVERT: B 353 PHE cc_start: 0.8738 (t80) cc_final: 0.7968 (t80) REVERT: B 354 ASP cc_start: 0.7904 (t0) cc_final: 0.6598 (t0) REVERT: B 361 PHE cc_start: 0.8047 (m-10) cc_final: 0.7770 (m-10) REVERT: B 366 MET cc_start: 0.8717 (mtm) cc_final: 0.8308 (mtm) REVERT: B 368 PHE cc_start: 0.8455 (m-80) cc_final: 0.8025 (m-80) REVERT: B 372 LYS cc_start: 0.8914 (mttt) cc_final: 0.7760 (mmtt) REVERT: B 375 LEU cc_start: 0.8603 (mt) cc_final: 0.8376 (mt) REVERT: B 383 TYR cc_start: 0.8133 (m-80) cc_final: 0.7675 (m-80) REVERT: B 526 ARG cc_start: 0.7618 (mmt-90) cc_final: 0.7331 (mmt180) REVERT: B 537 PHE cc_start: 0.8826 (t80) cc_final: 0.8269 (t80) REVERT: H 480 LYS cc_start: 0.9192 (mttp) cc_final: 0.8727 (tptp) REVERT: H 484 ILE cc_start: 0.9019 (tp) cc_final: 0.8436 (tp) REVERT: H 487 PHE cc_start: 0.8987 (m-10) cc_final: 0.8163 (m-10) REVERT: H 494 PHE cc_start: 0.9076 (m-10) cc_final: 0.8822 (m-10) REVERT: H 496 GLU cc_start: 0.7942 (tm-30) cc_final: 0.7634 (tm-30) REVERT: H 502 GLU cc_start: 0.7733 (tp30) cc_final: 0.7407 (mm-30) REVERT: H 537 GLU cc_start: 0.8383 (pt0) cc_final: 0.7695 (tm-30) REVERT: H 546 GLU cc_start: 0.8824 (mm-30) cc_final: 0.8453 (mp0) REVERT: H 551 LYS cc_start: 0.8325 (pptt) cc_final: 0.7940 (pttm) REVERT: F 27 GLU cc_start: 0.8133 (pp20) cc_final: 0.7806 (pp20) REVERT: F 31 ASN cc_start: 0.8252 (m-40) cc_final: 0.7904 (m110) REVERT: F 38 LYS cc_start: 0.7914 (mtmt) cc_final: 0.7667 (mmpt) REVERT: F 39 ASN cc_start: 0.8170 (m-40) cc_final: 0.7808 (m-40) REVERT: F 44 ILE cc_start: 0.9013 (tt) cc_final: 0.8722 (pt) REVERT: F 45 GLN cc_start: 0.8828 (mm-40) cc_final: 0.8450 (mt0) REVERT: F 47 LYS cc_start: 0.8271 (mmmt) cc_final: 0.7797 (tptp) REVERT: F 54 PHE cc_start: 0.7893 (m-10) cc_final: 0.7386 (m-10) REVERT: F 56 GLU cc_start: 0.7972 (pt0) cc_final: 0.7543 (mm-30) REVERT: F 58 TYR cc_start: 0.8596 (t80) cc_final: 0.8340 (t80) REVERT: F 64 MET cc_start: 0.8665 (mtt) cc_final: 0.8027 (mtt) REVERT: F 66 LEU cc_start: 0.8639 (tp) cc_final: 0.8403 (mm) REVERT: F 72 LYS cc_start: 0.9048 (tmmt) cc_final: 0.8761 (tmmt) REVERT: F 73 LEU cc_start: 0.8805 (tt) cc_final: 0.8575 (tt) REVERT: F 79 GLU cc_start: 0.8319 (tm-30) cc_final: 0.8013 (tm-30) REVERT: F 89 VAL cc_start: 0.7462 (m) cc_final: 0.7219 (p) REVERT: F 106 ASN cc_start: 0.8400 (p0) cc_final: 0.8171 (p0) REVERT: F 111 ASP cc_start: 0.8092 (m-30) cc_final: 0.7682 (m-30) REVERT: F 112 HIS cc_start: 0.7802 (t70) cc_final: 0.7418 (t70) REVERT: F 116 MET cc_start: 0.8071 (ptm) cc_final: 0.7674 (ttp) REVERT: F 118 MET cc_start: 0.8634 (mmp) cc_final: 0.8247 (mmm) REVERT: F 121 ASP cc_start: 0.8457 (m-30) cc_final: 0.8092 (m-30) REVERT: F 124 MET cc_start: 0.7331 (ppp) cc_final: 0.6986 (ppp) REVERT: F 126 MET cc_start: 0.8330 (ttp) cc_final: 0.7729 (ttp) REVERT: F 128 ARG cc_start: 0.8061 (mmp80) cc_final: 0.7755 (tpp80) REVERT: F 132 GLN cc_start: 0.8100 (pm20) cc_final: 0.7837 (pm20) REVERT: F 133 GLN cc_start: 0.8863 (tt0) cc_final: 0.8574 (tt0) REVERT: F 139 VAL cc_start: 0.8375 (m) cc_final: 0.8171 (m) REVERT: F 145 ILE cc_start: 0.7699 (tt) cc_final: 0.7357 (tt) REVERT: F 149 ASP cc_start: 0.7598 (m-30) cc_final: 0.7361 (m-30) REVERT: F 154 TYR cc_start: 0.7446 (t80) cc_final: 0.6770 (t80) REVERT: F 163 GLN cc_start: 0.8727 (mm-40) cc_final: 0.8162 (pp30) REVERT: F 171 ARG cc_start: 0.8440 (ptm160) cc_final: 0.7836 (ptm-80) REVERT: F 180 ARG cc_start: 0.8490 (ptp-110) cc_final: 0.7684 (mmm-85) REVERT: F 190 LEU cc_start: 0.8647 (mt) cc_final: 0.8293 (tt) REVERT: F 191 MET cc_start: 0.8403 (tpp) cc_final: 0.8186 (mmm) REVERT: F 201 TYR cc_start: 0.8799 (t80) cc_final: 0.7972 (t80) REVERT: F 202 GLU cc_start: 0.8105 (mm-30) cc_final: 0.7178 (mm-30) REVERT: F 203 GLU cc_start: 0.7977 (pp20) cc_final: 0.7552 (pp20) REVERT: F 204 ASP cc_start: 0.7607 (p0) cc_final: 0.6988 (p0) REVERT: F 205 PHE cc_start: 0.8104 (t80) cc_final: 0.7785 (t80) REVERT: F 215 GLU cc_start: 0.8284 (tp30) cc_final: 0.8010 (pp20) REVERT: F 219 MET cc_start: 0.8526 (mmt) cc_final: 0.8324 (mmt) REVERT: F 245 ILE cc_start: 0.8491 (mm) cc_final: 0.7685 (mt) REVERT: F 246 GLU cc_start: 0.7739 (pp20) cc_final: 0.7376 (tm-30) REVERT: F 249 MET cc_start: 0.8910 (mtm) cc_final: 0.8375 (mtm) REVERT: F 250 HIS cc_start: 0.8847 (m-70) cc_final: 0.8081 (m170) REVERT: F 259 PRO cc_start: 0.8960 (Cg_exo) cc_final: 0.8635 (Cg_endo) REVERT: F 262 LYS cc_start: 0.9186 (tmmt) cc_final: 0.8972 (tmtt) REVERT: F 273 MET cc_start: 0.8176 (tmm) cc_final: 0.7708 (ttp) REVERT: F 286 HIS cc_start: 0.8158 (t-90) cc_final: 0.7485 (t-170) REVERT: F 295 ASP cc_start: 0.8728 (t0) cc_final: 0.8315 (t0) REVERT: F 299 MET cc_start: 0.9111 (mmp) cc_final: 0.8583 (mmm) REVERT: F 302 LEU cc_start: 0.8905 (mt) cc_final: 0.7684 (mt) REVERT: F 303 PHE cc_start: 0.8785 (m-10) cc_final: 0.8228 (m-80) REVERT: F 304 SER cc_start: 0.8372 (p) cc_final: 0.8137 (p) REVERT: F 305 ARG cc_start: 0.8308 (mtm-85) cc_final: 0.7788 (mtm-85) REVERT: F 313 MET cc_start: 0.8984 (ptt) cc_final: 0.8587 (ptt) REVERT: F 314 CYS cc_start: 0.8559 (p) cc_final: 0.8197 (p) REVERT: F 317 MET cc_start: 0.8552 (ppp) cc_final: 0.8045 (ppp) REVERT: F 322 ARG cc_start: 0.8925 (mtm180) cc_final: 0.8617 (mmt90) REVERT: F 342 ILE cc_start: 0.9322 (tt) cc_final: 0.9118 (tt) REVERT: F 345 LEU cc_start: 0.9138 (tp) cc_final: 0.8657 (mt) REVERT: F 349 LYS cc_start: 0.9133 (pptt) cc_final: 0.8605 (ptpt) REVERT: F 351 ARG cc_start: 0.8742 (ptm-80) cc_final: 0.8057 (ptt180) REVERT: F 354 ARG cc_start: 0.8762 (ptp-170) cc_final: 0.8269 (ptt-90) REVERT: F 361 ASN cc_start: 0.8438 (m-40) cc_final: 0.7674 (p0) REVERT: F 365 LEU cc_start: 0.9125 (tt) cc_final: 0.8537 (tp) REVERT: F 366 PHE cc_start: 0.9102 (m-80) cc_final: 0.8065 (m-80) REVERT: F 367 LYS cc_start: 0.9176 (ptmm) cc_final: 0.8819 (pptt) REVERT: F 373 ASP cc_start: 0.7880 (t70) cc_final: 0.7406 (t0) REVERT: F 374 PHE cc_start: 0.8381 (m-10) cc_final: 0.8042 (m-10) REVERT: F 376 TYR cc_start: 0.7846 (t80) cc_final: 0.7401 (t80) REVERT: F 409 GLU cc_start: 0.8310 (tm-30) cc_final: 0.7770 (tm-30) REVERT: F 413 ASP cc_start: 0.8559 (m-30) cc_final: 0.7894 (m-30) REVERT: F 416 MET cc_start: 0.8211 (ppp) cc_final: 0.7933 (ppp) REVERT: F 426 ASP cc_start: 0.9080 (p0) cc_final: 0.8861 (p0) REVERT: F 433 LYS cc_start: 0.9214 (pttt) cc_final: 0.8823 (pttm) REVERT: F 436 LEU cc_start: 0.9044 (mt) cc_final: 0.8843 (mt) REVERT: F 438 ARG cc_start: 0.8717 (tpt90) cc_final: 0.8311 (tpt90) REVERT: F 450 SER cc_start: 0.8602 (t) cc_final: 0.8073 (p) REVERT: F 454 MET cc_start: 0.8914 (ptt) cc_final: 0.8356 (ptt) REVERT: F 461 GLU cc_start: 0.6984 (tp30) cc_final: 0.6652 (tp30) REVERT: F 473 MET cc_start: 0.7992 (mmm) cc_final: 0.7608 (mmm) REVERT: F 484 MET cc_start: 0.7807 (ttt) cc_final: 0.7402 (tpt) REVERT: F 539 TYR cc_start: 0.8623 (t80) cc_final: 0.7448 (t80) REVERT: F 625 ARG cc_start: 0.8598 (mpp-170) cc_final: 0.8213 (mpp-170) REVERT: F 685 ASP cc_start: 0.8612 (t0) cc_final: 0.8304 (t0) REVERT: F 690 GLU cc_start: 0.8617 (tm-30) cc_final: 0.8399 (tm-30) REVERT: F 699 ARG cc_start: 0.8691 (ttm110) cc_final: 0.8071 (mtp180) REVERT: F 700 LYS cc_start: 0.9032 (mttt) cc_final: 0.8774 (mtpp) REVERT: F 702 GLU cc_start: 0.8811 (mt-10) cc_final: 0.8523 (mt-10) REVERT: D 25 LYS cc_start: 0.8394 (tptp) cc_final: 0.7937 (mmmm) outliers start: 5 outliers final: 0 residues processed: 929 average time/residue: 0.4393 time to fit residues: 612.8644 Evaluate side-chains 857 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 855 time to evaluate : 2.977 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 227 optimal weight: 0.9980 chunk 131 optimal weight: 3.9990 chunk 334 optimal weight: 0.7980 chunk 120 optimal weight: 0.7980 chunk 326 optimal weight: 0.1980 chunk 277 optimal weight: 0.5980 chunk 228 optimal weight: 1.9990 chunk 146 optimal weight: 2.9990 chunk 54 optimal weight: 5.9990 chunk 282 optimal weight: 2.9990 chunk 311 optimal weight: 5.9990 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 150 GLN G 407 HIS ** G 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 228 ASN ** C 286 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 552 HIS ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 632 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 662 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 664 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 278 ASN B 316 ASN ** B 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 697 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 281 ASN ** F 593 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 GLN ** 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 = 0.4475 r_free = 0.4475 target = 0.184500 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3960 r_free = 0.3960 target = 0.142796 restraints weight = 76216.849| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.4030 r_free = 0.4030 target = 0.148106 restraints weight = 43731.158| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.4074 r_free = 0.4074 target = 0.151664 restraints weight = 28679.645| |-----------------------------------------------------------------------------| r_work (final): 0.4065 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6574 moved from start: 0.4954 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 29233 Z= 0.161 Angle : 0.650 10.127 39417 Z= 0.343 Chirality : 0.044 0.243 4306 Planarity : 0.004 0.078 5063 Dihedral : 4.660 84.520 3863 Min Nonbonded Distance : 2.333 Molprobity Statistics. All-atom Clashscore : 15.36 Ramachandran Plot: Outliers : 0.32 % Allowed : 8.12 % Favored : 91.57 % Rotamer: Outliers : 0.06 % Allowed : 2.24 % Favored : 97.69 % 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: -1.34 (0.14), residues: 3475 helix: 0.39 (0.13), residues: 1643 sheet: -0.59 (0.28), residues: 341 loop : -2.48 (0.15), residues: 1491 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP C 34 HIS 0.009 0.001 HIS H 526 PHE 0.039 0.002 PHE F 391 TYR 0.027 0.001 TYR B 502 ARG 0.015 0.001 ARG A 396 Details of bonding type rmsd hydrogen bonds : bond 0.03938 ( 1434) hydrogen bonds : angle 4.79995 ( 4152) metal coordination : bond 0.00533 ( 22) metal coordination : angle 1.03166 ( 12) covalent geometry : bond 0.00320 (29211) covalent geometry : angle 0.64993 (39405) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 926 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 924 time to evaluate : 2.938 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 19 GLU cc_start: 0.7898 (pp20) cc_final: 0.7667 (pp20) REVERT: A 20 GLN cc_start: 0.8377 (tp40) cc_final: 0.7648 (tp-100) REVERT: A 22 LYS cc_start: 0.8194 (tppt) cc_final: 0.7849 (tppt) REVERT: A 25 TYR cc_start: 0.8853 (t80) cc_final: 0.8327 (t80) REVERT: A 27 GLN cc_start: 0.7819 (tp40) cc_final: 0.7526 (tp40) REVERT: A 32 ASP cc_start: 0.6907 (p0) cc_final: 0.6443 (p0) REVERT: A 33 ILE cc_start: 0.7963 (tp) cc_final: 0.7667 (tp) REVERT: A 37 VAL cc_start: 0.7194 (m) cc_final: 0.6748 (p) REVERT: A 42 PHE cc_start: 0.7294 (m-80) cc_final: 0.7082 (m-80) REVERT: A 46 LYS cc_start: 0.6618 (mtmm) cc_final: 0.6397 (mtmm) REVERT: A 47 MET cc_start: 0.7524 (ttp) cc_final: 0.7153 (ttp) REVERT: A 83 GLN cc_start: 0.8680 (tp-100) cc_final: 0.8348 (tp40) REVERT: A 93 ASN cc_start: 0.7938 (p0) cc_final: 0.7658 (p0) REVERT: A 103 GLN cc_start: 0.7820 (pm20) cc_final: 0.7472 (pm20) REVERT: A 105 TYR cc_start: 0.8203 (t80) cc_final: 0.7574 (t80) REVERT: A 117 LEU cc_start: 0.8521 (mt) cc_final: 0.8001 (mm) REVERT: A 118 GLN cc_start: 0.8502 (pp30) cc_final: 0.7750 (pp30) REVERT: A 119 ARG cc_start: 0.8435 (mtt180) cc_final: 0.7807 (tpp80) REVERT: A 120 CYS cc_start: 0.8861 (m) cc_final: 0.8299 (p) REVERT: A 121 ARG cc_start: 0.8650 (ttm170) cc_final: 0.8153 (ttm110) REVERT: A 124 LEU cc_start: 0.9099 (mt) cc_final: 0.8397 (pp) REVERT: A 133 CYS cc_start: 0.8454 (p) cc_final: 0.7648 (t) REVERT: A 134 VAL cc_start: 0.8595 (t) cc_final: 0.8255 (p) REVERT: A 135 ARG cc_start: 0.8867 (ttp80) cc_final: 0.8532 (ptm-80) REVERT: A 139 PHE cc_start: 0.8362 (t80) cc_final: 0.7893 (t80) REVERT: A 147 GLU cc_start: 0.7876 (mp0) cc_final: 0.7458 (pm20) REVERT: A 150 GLN cc_start: 0.8731 (mm110) cc_final: 0.8375 (mm-40) REVERT: A 153 LYS cc_start: 0.8804 (tttm) cc_final: 0.8240 (tttm) REVERT: A 155 MET cc_start: 0.8012 (tpp) cc_final: 0.7642 (tpp) REVERT: A 159 LYS cc_start: 0.9077 (mttt) cc_final: 0.8720 (mttt) REVERT: A 160 PHE cc_start: 0.8563 (t80) cc_final: 0.7969 (t80) REVERT: A 169 PHE cc_start: 0.8654 (t80) cc_final: 0.8064 (t80) REVERT: A 171 GLN cc_start: 0.8533 (mt0) cc_final: 0.8279 (mt0) REVERT: A 173 SER cc_start: 0.8361 (t) cc_final: 0.7603 (p) REVERT: A 176 LEU cc_start: 0.9117 (mt) cc_final: 0.8792 (mt) REVERT: A 178 ILE cc_start: 0.8765 (pt) cc_final: 0.8254 (mt) REVERT: A 184 ASP cc_start: 0.7979 (p0) cc_final: 0.7035 (t0) REVERT: A 189 GLU cc_start: 0.7901 (mp0) cc_final: 0.7479 (pm20) REVERT: A 190 LYS cc_start: 0.8088 (mtpt) cc_final: 0.7463 (mtpt) REVERT: A 191 GLU cc_start: 0.7748 (pp20) cc_final: 0.7176 (pp20) REVERT: A 195 ARG cc_start: 0.8758 (mmp-170) cc_final: 0.8064 (mmp-170) REVERT: A 201 TRP cc_start: 0.8144 (t60) cc_final: 0.7633 (t60) REVERT: A 211 GLN cc_start: 0.8328 (pm20) cc_final: 0.7939 (pm20) REVERT: A 212 TYR cc_start: 0.8103 (m-10) cc_final: 0.7651 (m-10) REVERT: A 219 GLN cc_start: 0.8338 (mt0) cc_final: 0.8092 (tt0) REVERT: A 258 LYS cc_start: 0.8659 (ttmm) cc_final: 0.8279 (ttmm) REVERT: A 263 MET cc_start: 0.7755 (mpp) cc_final: 0.7434 (mpp) REVERT: A 294 LYS cc_start: 0.8372 (mmtp) cc_final: 0.8112 (mmmm) REVERT: A 296 TYR cc_start: 0.7838 (m-80) cc_final: 0.7214 (m-80) REVERT: A 298 LEU cc_start: 0.8605 (mt) cc_final: 0.8323 (mt) REVERT: A 350 PHE cc_start: 0.8033 (t80) cc_final: 0.7391 (t80) REVERT: A 354 ASP cc_start: 0.8052 (t0) cc_final: 0.7688 (t0) REVERT: A 361 PHE cc_start: 0.8340 (m-80) cc_final: 0.7485 (m-80) REVERT: A 372 LYS cc_start: 0.8515 (mmtt) cc_final: 0.8285 (mmtt) REVERT: A 378 CYS cc_start: 0.8550 (t) cc_final: 0.8265 (t) REVERT: A 383 TYR cc_start: 0.7841 (m-80) cc_final: 0.7606 (m-80) REVERT: A 415 LEU cc_start: 0.8386 (tp) cc_final: 0.8146 (tp) REVERT: A 430 CYS cc_start: 0.8183 (m) cc_final: 0.7858 (m) REVERT: A 434 MET cc_start: 0.6065 (mtm) cc_final: 0.5498 (mtm) REVERT: A 443 PHE cc_start: 0.8026 (t80) cc_final: 0.7737 (t80) REVERT: A 452 MET cc_start: 0.4708 (ptm) cc_final: 0.4090 (ptm) REVERT: A 454 MET cc_start: 0.6759 (mtp) cc_final: 0.6502 (ttp) REVERT: A 573 TRP cc_start: 0.7192 (p90) cc_final: 0.5631 (p90) REVERT: A 587 TYR cc_start: 0.7492 (m-80) cc_final: 0.6977 (m-80) REVERT: G 403 GLU cc_start: 0.6652 (tp30) cc_final: 0.6114 (mm-30) REVERT: G 479 MET cc_start: 0.8001 (tpp) cc_final: 0.7339 (tpp) REVERT: G 525 MET cc_start: 0.8101 (mmm) cc_final: 0.7570 (mmm) REVERT: G 532 LYS cc_start: 0.8730 (mmmt) cc_final: 0.8374 (mmmt) REVERT: G 546 GLU cc_start: 0.8174 (mm-30) cc_final: 0.7563 (mt-10) REVERT: C 26 ASP cc_start: 0.8590 (t0) cc_final: 0.8208 (t0) REVERT: C 45 GLN cc_start: 0.8905 (mt0) cc_final: 0.8348 (mt0) REVERT: C 48 ASN cc_start: 0.7471 (m110) cc_final: 0.7203 (m-40) REVERT: C 54 PHE cc_start: 0.8066 (m-10) cc_final: 0.7506 (m-10) REVERT: C 55 GLU cc_start: 0.8425 (mp0) cc_final: 0.7970 (mp0) REVERT: C 56 GLU cc_start: 0.8639 (mt-10) cc_final: 0.8135 (pt0) REVERT: C 58 TYR cc_start: 0.8724 (t80) cc_final: 0.8157 (t80) REVERT: C 59 ARG cc_start: 0.8392 (ttp80) cc_final: 0.8091 (ttp-110) REVERT: C 60 ASN cc_start: 0.8499 (m110) cc_final: 0.8210 (m110) REVERT: C 62 TYR cc_start: 0.8562 (t80) cc_final: 0.8124 (t80) REVERT: C 64 MET cc_start: 0.8362 (mtp) cc_final: 0.7686 (mtp) REVERT: C 68 LYS cc_start: 0.8914 (mmmt) cc_final: 0.8592 (mmpt) REVERT: C 69 HIS cc_start: 0.7800 (m-70) cc_final: 0.7512 (m-70) REVERT: C 71 GLU cc_start: 0.8400 (pm20) cc_final: 0.7993 (pm20) REVERT: C 77 LEU cc_start: 0.9012 (tp) cc_final: 0.8804 (tp) REVERT: C 78 ARG cc_start: 0.8971 (ttm110) cc_final: 0.8579 (ttp80) REVERT: C 79 GLU cc_start: 0.8719 (pm20) cc_final: 0.8453 (mp0) REVERT: C 83 GLU cc_start: 0.8389 (tm-30) cc_final: 0.7769 (tp30) REVERT: C 87 ASN cc_start: 0.8848 (m-40) cc_final: 0.8477 (m-40) REVERT: C 88 LYS cc_start: 0.8990 (mptt) cc_final: 0.8536 (mmtm) REVERT: C 102 LEU cc_start: 0.8939 (tt) cc_final: 0.8572 (tt) REVERT: C 111 ASP cc_start: 0.8914 (m-30) cc_final: 0.8686 (m-30) REVERT: C 113 GLN cc_start: 0.8583 (tt0) cc_final: 0.8310 (tt0) REVERT: C 116 MET cc_start: 0.8078 (ptm) cc_final: 0.7520 (ptm) REVERT: C 124 MET cc_start: 0.7179 (ppp) cc_final: 0.5728 (ppp) REVERT: C 125 TYR cc_start: 0.7695 (t80) cc_final: 0.7367 (t80) REVERT: C 128 ARG cc_start: 0.8549 (mmt90) cc_final: 0.7515 (mmt90) REVERT: C 129 VAL cc_start: 0.8522 (m) cc_final: 0.7798 (m) REVERT: C 130 TYR cc_start: 0.8624 (t80) cc_final: 0.7056 (t80) REVERT: C 133 GLN cc_start: 0.9063 (tt0) cc_final: 0.8424 (mt0) REVERT: C 149 ASP cc_start: 0.8645 (m-30) cc_final: 0.8398 (m-30) REVERT: C 158 ARG cc_start: 0.8592 (tpt-90) cc_final: 0.8092 (tpt-90) REVERT: C 159 ASP cc_start: 0.8405 (p0) cc_final: 0.8019 (p0) REVERT: C 162 ARG cc_start: 0.8981 (ptm160) cc_final: 0.8183 (ttp80) REVERT: C 167 ASP cc_start: 0.8269 (t70) cc_final: 0.8041 (t70) REVERT: C 168 MET cc_start: 0.8979 (ptp) cc_final: 0.8244 (ptp) REVERT: C 172 GLU cc_start: 0.8343 (mm-30) cc_final: 0.7672 (mm-30) REVERT: C 188 GLN cc_start: 0.8507 (pt0) cc_final: 0.8073 (pt0) REVERT: C 191 MET cc_start: 0.8391 (ppp) cc_final: 0.7918 (ppp) REVERT: C 195 LEU cc_start: 0.8940 (mt) cc_final: 0.8669 (tp) REVERT: C 198 ARG cc_start: 0.7743 (ptm160) cc_final: 0.6358 (ptm160) REVERT: C 201 TYR cc_start: 0.8777 (t80) cc_final: 0.8517 (t80) REVERT: C 202 GLU cc_start: 0.8709 (mm-30) cc_final: 0.7930 (mm-30) REVERT: C 205 PHE cc_start: 0.8509 (t80) cc_final: 0.8034 (t80) REVERT: C 206 GLU cc_start: 0.8643 (mm-30) cc_final: 0.8326 (mm-30) REVERT: C 209 PHE cc_start: 0.8847 (t80) cc_final: 0.8578 (t80) REVERT: C 212 MET cc_start: 0.8674 (ppp) cc_final: 0.8466 (ppp) REVERT: C 216 PHE cc_start: 0.8758 (t80) cc_final: 0.8429 (t80) REVERT: C 217 PHE cc_start: 0.8747 (m-10) cc_final: 0.7848 (m-80) REVERT: C 218 GLN cc_start: 0.8945 (mt0) cc_final: 0.8665 (tm-30) REVERT: C 220 GLU cc_start: 0.8910 (pt0) cc_final: 0.8400 (pp20) REVERT: C 222 GLN cc_start: 0.8926 (tp40) cc_final: 0.8527 (mm-40) REVERT: C 224 PHE cc_start: 0.8421 (m-10) cc_final: 0.8042 (m-10) REVERT: C 238 GLU cc_start: 0.8774 (tp30) cc_final: 0.8495 (tp30) REVERT: C 241 ILE cc_start: 0.9157 (mm) cc_final: 0.8905 (mt) REVERT: C 243 GLU cc_start: 0.8543 (mt-10) cc_final: 0.8120 (mt-10) REVERT: C 244 GLU cc_start: 0.8766 (mm-30) cc_final: 0.8312 (tp30) REVERT: C 249 MET cc_start: 0.8648 (tpt) cc_final: 0.8063 (ttp) REVERT: C 250 HIS cc_start: 0.9088 (m90) cc_final: 0.7312 (m-70) REVERT: C 253 ASP cc_start: 0.8924 (t70) cc_final: 0.8451 (t70) REVERT: C 254 LYS cc_start: 0.8870 (tptp) cc_final: 0.8602 (tptp) REVERT: C 258 GLU cc_start: 0.8592 (mp0) cc_final: 0.7974 (mp0) REVERT: C 262 LYS cc_start: 0.8824 (tmmt) cc_final: 0.8597 (mttt) REVERT: C 271 LYS cc_start: 0.8980 (tmtt) cc_final: 0.8762 (tmtt) REVERT: C 272 HIS cc_start: 0.8861 (m-70) cc_final: 0.8352 (m-70) REVERT: C 274 LYS cc_start: 0.8949 (tptt) cc_final: 0.8265 (tppt) REVERT: C 276 ILE cc_start: 0.8658 (pt) cc_final: 0.8238 (tp) REVERT: C 279 MET cc_start: 0.6591 (ptm) cc_final: 0.6293 (ptm) REVERT: C 286 HIS cc_start: 0.8456 (t70) cc_final: 0.7917 (t70) REVERT: C 289 LYS cc_start: 0.9317 (ptpt) cc_final: 0.9083 (pttm) REVERT: C 290 ASN cc_start: 0.8335 (m110) cc_final: 0.7522 (m-40) REVERT: C 295 ASP cc_start: 0.8558 (t0) cc_final: 0.8086 (t0) REVERT: C 298 CYS cc_start: 0.9284 (t) cc_final: 0.8901 (t) REVERT: C 299 MET cc_start: 0.9202 (mmp) cc_final: 0.8615 (mmm) REVERT: C 301 LYS cc_start: 0.8608 (pttm) cc_final: 0.8193 (pptt) REVERT: C 302 LEU cc_start: 0.9260 (mt) cc_final: 0.8999 (mt) REVERT: C 308 ASN cc_start: 0.7740 (t0) cc_final: 0.7425 (t0) REVERT: C 311 LYS cc_start: 0.8900 (mptt) cc_final: 0.8640 (pttm) REVERT: C 316 CYS cc_start: 0.9093 (p) cc_final: 0.8882 (p) REVERT: C 321 LEU cc_start: 0.8745 (tp) cc_final: 0.8405 (tp) REVERT: C 322 ARG cc_start: 0.8509 (mtm180) cc_final: 0.8097 (mtm-85) REVERT: C 340 ASP cc_start: 0.8361 (m-30) cc_final: 0.7851 (m-30) REVERT: C 343 GLN cc_start: 0.8766 (mt0) cc_final: 0.8444 (mt0) REVERT: C 347 ASP cc_start: 0.8844 (m-30) cc_final: 0.8506 (m-30) REVERT: C 349 LYS cc_start: 0.9484 (pptt) cc_final: 0.9196 (pptt) REVERT: C 351 ARG cc_start: 0.9117 (ptm-80) cc_final: 0.8454 (ptt-90) REVERT: C 354 ARG cc_start: 0.9161 (ptt90) cc_final: 0.8629 (tmm-80) REVERT: C 355 PHE cc_start: 0.9254 (m-10) cc_final: 0.8629 (m-10) REVERT: C 356 LEU cc_start: 0.9342 (tt) cc_final: 0.9078 (tp) REVERT: C 361 ASN cc_start: 0.8696 (m-40) cc_final: 0.8471 (m-40) REVERT: C 363 ASP cc_start: 0.8414 (t70) cc_final: 0.8072 (p0) REVERT: C 365 LEU cc_start: 0.9212 (tp) cc_final: 0.8939 (tp) REVERT: C 367 LYS cc_start: 0.8817 (ttpp) cc_final: 0.8476 (pttt) REVERT: C 370 ILE cc_start: 0.9299 (pt) cc_final: 0.8843 (pt) REVERT: C 373 ASP cc_start: 0.8329 (t70) cc_final: 0.8120 (t0) REVERT: C 374 PHE cc_start: 0.8720 (m-10) cc_final: 0.8400 (m-80) REVERT: C 391 PHE cc_start: 0.8884 (t80) cc_final: 0.8427 (t80) REVERT: C 411 ILE cc_start: 0.8713 (tt) cc_final: 0.8352 (pt) REVERT: C 413 ASP cc_start: 0.8131 (m-30) cc_final: 0.7411 (m-30) REVERT: C 416 MET cc_start: 0.8170 (ppp) cc_final: 0.7637 (ppp) REVERT: C 420 ARG cc_start: 0.8598 (tpp80) cc_final: 0.8211 (tpp80) REVERT: C 421 PHE cc_start: 0.8386 (m-80) cc_final: 0.7752 (m-80) REVERT: C 422 MET cc_start: 0.7998 (tpt) cc_final: 0.6929 (tpp) REVERT: C 430 ARG cc_start: 0.9217 (tpt170) cc_final: 0.8800 (mmm160) REVERT: C 434 GLN cc_start: 0.8858 (mt0) cc_final: 0.8495 (mt0) REVERT: C 536 ARG cc_start: 0.8762 (ttt180) cc_final: 0.8368 (ptp90) REVERT: C 599 MET cc_start: 0.7358 (mpp) cc_final: 0.6568 (pmm) REVERT: C 603 MET cc_start: 0.8334 (mmp) cc_final: 0.7716 (ptm) REVERT: C 625 ARG cc_start: 0.8499 (mtp180) cc_final: 0.8243 (tpt90) REVERT: C 694 LYS cc_start: 0.9230 (ptpt) cc_final: 0.9016 (pttp) REVERT: C 700 LYS cc_start: 0.9117 (ptmt) cc_final: 0.8816 (ptpp) REVERT: C 734 PHE cc_start: 0.7917 (p90) cc_final: 0.7215 (p90) REVERT: B 20 GLN cc_start: 0.8580 (tp40) cc_final: 0.7500 (tp-100) REVERT: B 22 LYS cc_start: 0.8459 (tppt) cc_final: 0.7399 (tppt) REVERT: B 24 PHE cc_start: 0.8547 (m-10) cc_final: 0.7871 (m-80) REVERT: B 26 GLU cc_start: 0.8212 (mt-10) cc_final: 0.7888 (mt-10) REVERT: B 28 GLN cc_start: 0.8559 (tm-30) cc_final: 0.7974 (tm-30) REVERT: B 30 PHE cc_start: 0.7801 (m-80) cc_final: 0.7594 (m-10) REVERT: B 42 PHE cc_start: 0.7721 (m-80) cc_final: 0.6900 (m-80) REVERT: B 45 HIS cc_start: 0.6768 (m170) cc_final: 0.6334 (m170) REVERT: B 49 LEU cc_start: 0.7765 (mt) cc_final: 0.7184 (mt) REVERT: B 51 THR cc_start: 0.8371 (t) cc_final: 0.8139 (p) REVERT: B 52 CYS cc_start: 0.8202 (t) cc_final: 0.7587 (p) REVERT: B 55 TYR cc_start: 0.8477 (t80) cc_final: 0.7688 (t80) REVERT: B 71 HIS cc_start: 0.8180 (m-70) cc_final: 0.7965 (m-70) REVERT: B 75 ARG cc_start: 0.8328 (mmt90) cc_final: 0.7941 (mmt90) REVERT: B 83 GLN cc_start: 0.8367 (tp40) cc_final: 0.8039 (tp40) REVERT: B 96 MET cc_start: 0.7449 (pmm) cc_final: 0.7021 (pmm) REVERT: B 102 GLU cc_start: 0.8324 (pm20) cc_final: 0.7982 (pm20) REVERT: B 111 LEU cc_start: 0.8223 (mt) cc_final: 0.7819 (mp) REVERT: B 114 GLU cc_start: 0.7620 (mp0) cc_final: 0.7253 (mp0) REVERT: B 116 VAL cc_start: 0.8118 (t) cc_final: 0.7806 (m) REVERT: B 117 LEU cc_start: 0.8564 (mt) cc_final: 0.8117 (mm) REVERT: B 118 GLN cc_start: 0.8255 (tm-30) cc_final: 0.7999 (tm-30) REVERT: B 121 ARG cc_start: 0.7665 (ttm170) cc_final: 0.7443 (ttp-110) REVERT: B 123 TYR cc_start: 0.8644 (t80) cc_final: 0.8276 (t80) REVERT: B 129 ASN cc_start: 0.8383 (p0) cc_final: 0.8011 (p0) REVERT: B 132 ASN cc_start: 0.7968 (p0) cc_final: 0.7215 (p0) REVERT: B 136 LEU cc_start: 0.8465 (mp) cc_final: 0.8033 (mp) REVERT: B 141 ASP cc_start: 0.8699 (t0) cc_final: 0.8482 (t0) REVERT: B 149 LYS cc_start: 0.8422 (tttt) cc_final: 0.8078 (tttt) REVERT: B 153 LYS cc_start: 0.8885 (tttt) cc_final: 0.8306 (tptt) REVERT: B 154 ARG cc_start: 0.8209 (mtt180) cc_final: 0.7135 (ttp-110) REVERT: B 155 MET cc_start: 0.8110 (tpp) cc_final: 0.7803 (tpp) REVERT: B 157 GLU cc_start: 0.8470 (mm-30) cc_final: 0.7045 (mm-30) REVERT: B 158 HIS cc_start: 0.8274 (t-90) cc_final: 0.7947 (t-90) REVERT: B 163 VAL cc_start: 0.8805 (m) cc_final: 0.8364 (t) REVERT: B 169 PHE cc_start: 0.8798 (t80) cc_final: 0.8272 (t80) REVERT: B 170 MET cc_start: 0.8409 (mpp) cc_final: 0.7970 (mpp) REVERT: B 171 GLN cc_start: 0.8854 (pt0) cc_final: 0.8589 (pp30) REVERT: B 174 HIS cc_start: 0.8610 (t-90) cc_final: 0.8075 (t-90) REVERT: B 184 ASP cc_start: 0.7634 (p0) cc_final: 0.7236 (m-30) REVERT: B 185 ASN cc_start: 0.7623 (m-40) cc_final: 0.6648 (m-40) REVERT: B 187 ASN cc_start: 0.6780 (t0) cc_final: 0.6332 (m110) REVERT: B 191 GLU cc_start: 0.7055 (tm-30) cc_final: 0.6827 (tm-30) REVERT: B 195 ARG cc_start: 0.8724 (ttp-170) cc_final: 0.7681 (ttp80) REVERT: B 196 GLU cc_start: 0.8749 (mm-30) cc_final: 0.8115 (mm-30) REVERT: B 201 TRP cc_start: 0.8017 (t60) cc_final: 0.7712 (t60) REVERT: B 204 TYR cc_start: 0.8309 (t80) cc_final: 0.7975 (t80) REVERT: B 212 TYR cc_start: 0.8360 (m-10) cc_final: 0.8028 (m-10) REVERT: B 250 TYR cc_start: 0.7688 (t80) cc_final: 0.7272 (t80) REVERT: B 291 GLN cc_start: 0.8578 (mp10) cc_final: 0.8198 (mp10) REVERT: B 348 ASN cc_start: 0.8306 (p0) cc_final: 0.8068 (p0) REVERT: B 352 TRP cc_start: 0.8540 (t60) cc_final: 0.8031 (t60) REVERT: B 353 PHE cc_start: 0.8693 (t80) cc_final: 0.7955 (t80) REVERT: B 361 PHE cc_start: 0.8080 (m-10) cc_final: 0.7684 (m-10) REVERT: B 366 MET cc_start: 0.8715 (mtm) cc_final: 0.8139 (mtm) REVERT: B 368 PHE cc_start: 0.8473 (m-80) cc_final: 0.8065 (m-80) REVERT: B 372 LYS cc_start: 0.8788 (mttt) cc_final: 0.8423 (mmtp) REVERT: B 383 TYR cc_start: 0.8161 (m-80) cc_final: 0.7598 (m-80) REVERT: B 537 PHE cc_start: 0.8870 (t80) cc_final: 0.8317 (t80) REVERT: B 580 ARG cc_start: 0.7078 (mtt-85) cc_final: 0.6638 (mtt-85) REVERT: H 470 TYR cc_start: 0.8048 (t80) cc_final: 0.7834 (t80) REVERT: H 472 ARG cc_start: 0.8372 (mtm110) cc_final: 0.8104 (mtm110) REVERT: H 480 LYS cc_start: 0.9148 (mttp) cc_final: 0.8668 (tptp) REVERT: H 484 ILE cc_start: 0.9028 (tp) cc_final: 0.8545 (tp) REVERT: H 487 PHE cc_start: 0.9061 (m-10) cc_final: 0.8211 (m-10) REVERT: H 490 THR cc_start: 0.8424 (p) cc_final: 0.8134 (p) REVERT: H 502 GLU cc_start: 0.7791 (tp30) cc_final: 0.7480 (mm-30) REVERT: H 537 GLU cc_start: 0.8363 (pt0) cc_final: 0.7667 (tm-30) REVERT: H 551 LYS cc_start: 0.8201 (pptt) cc_final: 0.7835 (pttm) REVERT: F 27 GLU cc_start: 0.8151 (pp20) cc_final: 0.7850 (pp20) REVERT: F 31 ASN cc_start: 0.8268 (m-40) cc_final: 0.7844 (m110) REVERT: F 38 LYS cc_start: 0.8108 (mtmt) cc_final: 0.7547 (mtmt) REVERT: F 44 ILE cc_start: 0.8999 (tt) cc_final: 0.8587 (pt) REVERT: F 45 GLN cc_start: 0.8870 (mm-40) cc_final: 0.8621 (mm-40) REVERT: F 46 ARG cc_start: 0.8373 (mtt180) cc_final: 0.7798 (mtt90) REVERT: F 47 LYS cc_start: 0.8651 (mmmt) cc_final: 0.8121 (tptp) REVERT: F 54 PHE cc_start: 0.7844 (m-10) cc_final: 0.6989 (m-10) REVERT: F 56 GLU cc_start: 0.8035 (pt0) cc_final: 0.7515 (mm-30) REVERT: F 58 TYR cc_start: 0.8526 (t80) cc_final: 0.8004 (t80) REVERT: F 59 ARG cc_start: 0.8474 (mtp180) cc_final: 0.8254 (mtp180) REVERT: F 64 MET cc_start: 0.8701 (mtt) cc_final: 0.7882 (mtt) REVERT: F 69 HIS cc_start: 0.8663 (m90) cc_final: 0.8043 (m90) REVERT: F 79 GLU cc_start: 0.8366 (tm-30) cc_final: 0.8055 (tm-30) REVERT: F 80 VAL cc_start: 0.8887 (t) cc_final: 0.8574 (p) REVERT: F 89 VAL cc_start: 0.7632 (m) cc_final: 0.7384 (p) REVERT: F 106 ASN cc_start: 0.8434 (p0) cc_final: 0.8196 (p0) REVERT: F 111 ASP cc_start: 0.8094 (m-30) cc_final: 0.7691 (m-30) REVERT: F 112 HIS cc_start: 0.7772 (t70) cc_final: 0.7444 (t70) REVERT: F 116 MET cc_start: 0.8022 (ptm) cc_final: 0.7694 (ttp) REVERT: F 118 MET cc_start: 0.8626 (mmp) cc_final: 0.8326 (mmm) REVERT: F 121 ASP cc_start: 0.8481 (m-30) cc_final: 0.8110 (m-30) REVERT: F 124 MET cc_start: 0.7304 (ppp) cc_final: 0.6693 (ppp) REVERT: F 128 ARG cc_start: 0.7993 (mmp80) cc_final: 0.7673 (tpp80) REVERT: F 132 GLN cc_start: 0.8067 (pm20) cc_final: 0.7834 (pm20) REVERT: F 133 GLN cc_start: 0.8862 (tt0) cc_final: 0.8583 (tt0) REVERT: F 141 ASN cc_start: 0.8215 (m110) cc_final: 0.7645 (m110) REVERT: F 145 ILE cc_start: 0.7630 (tt) cc_final: 0.7288 (tt) REVERT: F 149 ASP cc_start: 0.7515 (m-30) cc_final: 0.7266 (m-30) REVERT: F 154 TYR cc_start: 0.7405 (t80) cc_final: 0.6701 (t80) REVERT: F 163 GLN cc_start: 0.8686 (mm-40) cc_final: 0.7927 (pp30) REVERT: F 166 LEU cc_start: 0.8628 (mt) cc_final: 0.8153 (pp) REVERT: F 171 ARG cc_start: 0.8574 (ptm160) cc_final: 0.7971 (ptm-80) REVERT: F 180 ARG cc_start: 0.8493 (ptp-110) cc_final: 0.7764 (mtp180) REVERT: F 190 LEU cc_start: 0.8620 (mt) cc_final: 0.8245 (tt) REVERT: F 191 MET cc_start: 0.8383 (tpp) cc_final: 0.8063 (mmm) REVERT: F 201 TYR cc_start: 0.8686 (t80) cc_final: 0.7573 (t80) REVERT: F 202 GLU cc_start: 0.8164 (mm-30) cc_final: 0.7239 (mm-30) REVERT: F 204 ASP cc_start: 0.7657 (p0) cc_final: 0.6959 (p0) REVERT: F 205 PHE cc_start: 0.8116 (t80) cc_final: 0.7869 (t80) REVERT: F 206 GLU cc_start: 0.7965 (mm-30) cc_final: 0.7672 (mm-30) REVERT: F 215 GLU cc_start: 0.8276 (tp30) cc_final: 0.7894 (pp20) REVERT: F 242 ASN cc_start: 0.8547 (m-40) cc_final: 0.8237 (m-40) REVERT: F 243 GLU cc_start: 0.8526 (pt0) cc_final: 0.7585 (pt0) REVERT: F 245 ILE cc_start: 0.8336 (mm) cc_final: 0.7795 (mt) REVERT: F 246 GLU cc_start: 0.7791 (pp20) cc_final: 0.7232 (pp20) REVERT: F 249 MET cc_start: 0.8918 (mtm) cc_final: 0.8216 (mtm) REVERT: F 250 HIS cc_start: 0.8715 (m-70) cc_final: 0.7973 (m170) REVERT: F 259 PRO cc_start: 0.8927 (Cg_exo) cc_final: 0.8621 (Cg_endo) REVERT: F 262 LYS cc_start: 0.9176 (tmmt) cc_final: 0.8934 (tmtt) REVERT: F 273 MET cc_start: 0.8143 (tmm) cc_final: 0.7871 (ttp) REVERT: F 286 HIS cc_start: 0.8285 (t-90) cc_final: 0.7705 (t-170) REVERT: F 295 ASP cc_start: 0.8598 (t0) cc_final: 0.8292 (t0) REVERT: F 299 MET cc_start: 0.9153 (mmp) cc_final: 0.8709 (mmm) REVERT: F 302 LEU cc_start: 0.8962 (mt) cc_final: 0.7777 (mt) REVERT: F 303 PHE cc_start: 0.8734 (m-10) cc_final: 0.8176 (m-80) REVERT: F 304 SER cc_start: 0.8293 (p) cc_final: 0.7916 (p) REVERT: F 305 ARG cc_start: 0.8401 (mtm-85) cc_final: 0.7961 (mtm-85) REVERT: F 313 MET cc_start: 0.9000 (ptt) cc_final: 0.8623 (ptt) REVERT: F 314 CYS cc_start: 0.8637 (p) cc_final: 0.8286 (p) REVERT: F 317 MET cc_start: 0.8540 (ppp) cc_final: 0.8029 (ppp) REVERT: F 320 TYR cc_start: 0.8593 (t80) cc_final: 0.8144 (t80) REVERT: F 337 ASN cc_start: 0.8468 (t0) cc_final: 0.8114 (t0) REVERT: F 340 ASP cc_start: 0.8598 (m-30) cc_final: 0.8277 (m-30) REVERT: F 342 ILE cc_start: 0.9097 (tt) cc_final: 0.8727 (pt) REVERT: F 343 GLN cc_start: 0.9171 (mm-40) cc_final: 0.8704 (mm-40) REVERT: F 351 ARG cc_start: 0.8746 (ptm-80) cc_final: 0.8053 (ptt180) REVERT: F 354 ARG cc_start: 0.8782 (ptp-170) cc_final: 0.8290 (ptt-90) REVERT: F 364 ARG cc_start: 0.8911 (ppt170) cc_final: 0.8448 (tmm160) REVERT: F 365 LEU cc_start: 0.9255 (tt) cc_final: 0.8836 (tp) REVERT: F 366 PHE cc_start: 0.8972 (m-80) cc_final: 0.8018 (m-80) REVERT: F 367 LYS cc_start: 0.9172 (ptmm) cc_final: 0.8727 (pptt) REVERT: F 374 PHE cc_start: 0.8452 (m-10) cc_final: 0.8080 (m-80) REVERT: F 376 TYR cc_start: 0.7812 (t80) cc_final: 0.7499 (t80) REVERT: F 383 ARG cc_start: 0.7784 (ptp90) cc_final: 0.7467 (ptp90) REVERT: F 409 GLU cc_start: 0.8350 (tm-30) cc_final: 0.7840 (tm-30) REVERT: F 413 ASP cc_start: 0.8594 (m-30) cc_final: 0.7924 (m-30) REVERT: F 416 MET cc_start: 0.8258 (ppp) cc_final: 0.8015 (ppp) REVERT: F 425 LYS cc_start: 0.8865 (tptt) cc_final: 0.8609 (mmtm) REVERT: F 429 GLU cc_start: 0.8378 (pp20) cc_final: 0.8175 (pp20) REVERT: F 433 LYS cc_start: 0.9225 (pttt) cc_final: 0.8993 (pttm) REVERT: F 436 LEU cc_start: 0.9043 (mt) cc_final: 0.8809 (mt) REVERT: F 438 ARG cc_start: 0.8741 (tpt90) cc_final: 0.8312 (tpt90) REVERT: F 450 SER cc_start: 0.8593 (t) cc_final: 0.8076 (p) REVERT: F 454 MET cc_start: 0.8885 (ptt) cc_final: 0.8423 (ptt) REVERT: F 473 MET cc_start: 0.7988 (mmm) cc_final: 0.7053 (mmt) REVERT: F 474 PHE cc_start: 0.8630 (t80) cc_final: 0.8286 (t80) REVERT: F 477 MET cc_start: 0.7447 (tmm) cc_final: 0.6819 (mmt) REVERT: F 484 MET cc_start: 0.7773 (ttt) cc_final: 0.7509 (tpt) REVERT: F 539 TYR cc_start: 0.8621 (t80) cc_final: 0.7414 (t80) REVERT: F 554 MET cc_start: 0.5779 (ptp) cc_final: 0.5516 (ppp) REVERT: F 629 ARG cc_start: 0.8529 (ttm110) cc_final: 0.8189 (ptp-110) REVERT: F 690 GLU cc_start: 0.8681 (tm-30) cc_final: 0.8407 (tm-30) REVERT: F 699 ARG cc_start: 0.8688 (ttm110) cc_final: 0.8275 (mtp85) REVERT: F 700 LYS cc_start: 0.9025 (mttt) cc_final: 0.8775 (mtpp) REVERT: F 702 GLU cc_start: 0.8815 (mt-10) cc_final: 0.8523 (mt-10) REVERT: F 733 ARG cc_start: 0.8313 (mpt180) cc_final: 0.7810 (mpt180) REVERT: D 22 PHE cc_start: 0.6393 (m-80) cc_final: 0.6168 (m-80) REVERT: D 25 LYS cc_start: 0.8375 (tptp) cc_final: 0.7978 (mmmm) outliers start: 2 outliers final: 2 residues processed: 925 average time/residue: 0.4455 time to fit residues: 619.0301 Evaluate side-chains 851 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 849 time to evaluate : 2.958 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 167 optimal weight: 1.9990 chunk 179 optimal weight: 0.9990 chunk 287 optimal weight: 0.6980 chunk 339 optimal weight: 0.7980 chunk 295 optimal weight: 0.6980 chunk 266 optimal weight: 2.9990 chunk 55 optimal weight: 3.9990 chunk 291 optimal weight: 1.9990 chunk 202 optimal weight: 0.7980 chunk 267 optimal weight: 2.9990 chunk 120 optimal weight: 3.9990 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 28 GLN A 73 HIS ** A 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 450 HIS G 497 GLN G 586 GLN ** G 619 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 112 HIS ** C 160 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 632 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 662 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 664 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 507 ASN ** H 697 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 705 GLN ** F 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 228 ASN ** F 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 593 GLN ** F 657 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 729 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4453 r_free = 0.4453 target = 0.183056 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3936 r_free = 0.3936 target = 0.140782 restraints weight = 76546.349| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.4004 r_free = 0.4004 target = 0.145968 restraints weight = 43686.824| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.4050 r_free = 0.4050 target = 0.149576 restraints weight = 28639.789| |-----------------------------------------------------------------------------| r_work (final): 0.4044 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6618 moved from start: 0.5268 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 29233 Z= 0.168 Angle : 0.668 10.782 39417 Z= 0.354 Chirality : 0.045 0.243 4306 Planarity : 0.004 0.073 5063 Dihedral : 4.673 83.215 3863 Min Nonbonded Distance : 2.253 Molprobity Statistics. All-atom Clashscore : 15.76 Ramachandran Plot: Outliers : 0.32 % Allowed : 8.81 % Favored : 90.88 % Rotamer: Outliers : 0.06 % Allowed : 1.99 % Favored : 97.95 % 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: -1.27 (0.14), residues: 3475 helix: 0.42 (0.13), residues: 1644 sheet: -0.48 (0.27), residues: 368 loop : -2.48 (0.15), residues: 1463 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP F 34 HIS 0.008 0.001 HIS H 526 PHE 0.020 0.002 PHE F 391 TYR 0.022 0.001 TYR B 164 ARG 0.008 0.000 ARG A 396 Details of bonding type rmsd hydrogen bonds : bond 0.03938 ( 1434) hydrogen bonds : angle 4.79341 ( 4152) metal coordination : bond 0.00474 ( 22) metal coordination : angle 0.95986 ( 12) covalent geometry : bond 0.00329 (29211) covalent geometry : angle 0.66800 (39405) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 939 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 937 time to evaluate : 3.000 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 28 ASN cc_start: 0.7597 (t0) cc_final: 0.7350 (m-40) REVERT: A 12 GLU cc_start: 0.8176 (mp0) cc_final: 0.7916 (mp0) REVERT: A 13 TYR cc_start: 0.8519 (t80) cc_final: 0.8292 (t80) REVERT: A 19 GLU cc_start: 0.7980 (pp20) cc_final: 0.7641 (pp20) REVERT: A 20 GLN cc_start: 0.8432 (tp40) cc_final: 0.8131 (tp-100) REVERT: A 22 LYS cc_start: 0.8264 (tppt) cc_final: 0.7887 (tppt) REVERT: A 33 ILE cc_start: 0.7982 (tp) cc_final: 0.7670 (tp) REVERT: A 37 VAL cc_start: 0.7349 (m) cc_final: 0.6896 (p) REVERT: A 41 GLU cc_start: 0.7413 (tm-30) cc_final: 0.7145 (tm-30) REVERT: A 55 TYR cc_start: 0.8157 (t80) cc_final: 0.7874 (t80) REVERT: A 82 LEU cc_start: 0.8681 (tp) cc_final: 0.8465 (tp) REVERT: A 91 THR cc_start: 0.7950 (p) cc_final: 0.7535 (t) REVERT: A 93 ASN cc_start: 0.7907 (p0) cc_final: 0.7571 (p0) REVERT: A 103 GLN cc_start: 0.7835 (pm20) cc_final: 0.7558 (pm20) REVERT: A 105 TYR cc_start: 0.8218 (t80) cc_final: 0.7488 (t80) REVERT: A 117 LEU cc_start: 0.8512 (mt) cc_final: 0.8035 (tt) REVERT: A 118 GLN cc_start: 0.8440 (pp30) cc_final: 0.8175 (pp30) REVERT: A 119 ARG cc_start: 0.8393 (mtt180) cc_final: 0.7803 (tpp80) REVERT: A 120 CYS cc_start: 0.8941 (m) cc_final: 0.8353 (p) REVERT: A 121 ARG cc_start: 0.8630 (ttm170) cc_final: 0.7965 (mtm110) REVERT: A 124 LEU cc_start: 0.9142 (mt) cc_final: 0.8458 (pp) REVERT: A 127 LYS cc_start: 0.9015 (mmpt) cc_final: 0.8644 (mmpt) REVERT: A 133 CYS cc_start: 0.8417 (p) cc_final: 0.7653 (t) REVERT: A 134 VAL cc_start: 0.8606 (t) cc_final: 0.8234 (p) REVERT: A 139 PHE cc_start: 0.8391 (t80) cc_final: 0.7873 (t80) REVERT: A 147 GLU cc_start: 0.8000 (mp0) cc_final: 0.7558 (mp0) REVERT: A 150 GLN cc_start: 0.8677 (mm110) cc_final: 0.8295 (mm-40) REVERT: A 154 ARG cc_start: 0.8180 (ttp-110) cc_final: 0.7847 (ptp-110) REVERT: A 155 MET cc_start: 0.8093 (tpp) cc_final: 0.7692 (tpp) REVERT: A 157 GLU cc_start: 0.8255 (mm-30) cc_final: 0.7744 (mm-30) REVERT: A 159 LYS cc_start: 0.9102 (mttt) cc_final: 0.8833 (mttt) REVERT: A 160 PHE cc_start: 0.8609 (t80) cc_final: 0.8032 (t80) REVERT: A 169 PHE cc_start: 0.8692 (t80) cc_final: 0.7958 (t80) REVERT: A 173 SER cc_start: 0.8325 (t) cc_final: 0.7559 (p) REVERT: A 176 LEU cc_start: 0.9117 (mt) cc_final: 0.8819 (mt) REVERT: A 189 GLU cc_start: 0.7895 (mp0) cc_final: 0.7592 (pm20) REVERT: A 190 LYS cc_start: 0.8109 (mtpt) cc_final: 0.6986 (mtpt) REVERT: A 195 ARG cc_start: 0.8670 (tpm170) cc_final: 0.8250 (tpm170) REVERT: A 199 MET cc_start: 0.8921 (mpp) cc_final: 0.8483 (mpp) REVERT: A 201 TRP cc_start: 0.8173 (t60) cc_final: 0.7712 (t60) REVERT: A 211 GLN cc_start: 0.8390 (pm20) cc_final: 0.8029 (pm20) REVERT: A 212 TYR cc_start: 0.8108 (m-10) cc_final: 0.7371 (m-10) REVERT: A 219 GLN cc_start: 0.8404 (mt0) cc_final: 0.8092 (pt0) REVERT: A 263 MET cc_start: 0.7774 (mpp) cc_final: 0.7495 (mpp) REVERT: A 291 GLN cc_start: 0.8611 (mp10) cc_final: 0.8292 (mp10) REVERT: A 294 LYS cc_start: 0.8398 (mmtp) cc_final: 0.8125 (mmmm) REVERT: A 296 TYR cc_start: 0.7824 (m-80) cc_final: 0.7086 (m-80) REVERT: A 298 LEU cc_start: 0.8575 (mt) cc_final: 0.8303 (mt) REVERT: A 350 PHE cc_start: 0.8107 (t80) cc_final: 0.7476 (t80) REVERT: A 354 ASP cc_start: 0.8080 (t0) cc_final: 0.7577 (t0) REVERT: A 361 PHE cc_start: 0.8324 (m-80) cc_final: 0.7712 (m-80) REVERT: A 363 LYS cc_start: 0.9149 (mmtt) cc_final: 0.8715 (mptt) REVERT: A 378 CYS cc_start: 0.8589 (t) cc_final: 0.8386 (t) REVERT: A 415 LEU cc_start: 0.8474 (tp) cc_final: 0.8247 (tp) REVERT: A 430 CYS cc_start: 0.8132 (m) cc_final: 0.7826 (m) REVERT: A 434 MET cc_start: 0.6177 (mtm) cc_final: 0.5528 (mtm) REVERT: A 443 PHE cc_start: 0.8041 (t80) cc_final: 0.7711 (t80) REVERT: A 452 MET cc_start: 0.4737 (ptm) cc_final: 0.3328 (ptm) REVERT: A 454 MET cc_start: 0.6823 (mtp) cc_final: 0.6615 (mtp) REVERT: A 573 TRP cc_start: 0.7129 (p90) cc_final: 0.4990 (p90) REVERT: A 587 TYR cc_start: 0.7471 (m-80) cc_final: 0.7060 (m-80) REVERT: G 479 MET cc_start: 0.8032 (tpp) cc_final: 0.7366 (tpp) REVERT: G 494 PHE cc_start: 0.8798 (m-10) cc_final: 0.8544 (m-10) REVERT: G 495 GLU cc_start: 0.8900 (pt0) cc_final: 0.8302 (pp20) REVERT: G 525 MET cc_start: 0.8079 (mmm) cc_final: 0.7545 (mmm) REVERT: G 532 LYS cc_start: 0.8756 (mmmt) cc_final: 0.8386 (mmmt) REVERT: G 534 ARG cc_start: 0.7725 (tpt170) cc_final: 0.6934 (tpt170) REVERT: C 26 ASP cc_start: 0.8636 (t0) cc_final: 0.8216 (t0) REVERT: C 34 TRP cc_start: 0.8836 (t-100) cc_final: 0.8606 (t-100) REVERT: C 38 LYS cc_start: 0.8646 (pttm) cc_final: 0.8318 (pttp) REVERT: C 39 ASN cc_start: 0.8829 (m-40) cc_final: 0.8179 (t0) REVERT: C 45 GLN cc_start: 0.8901 (mt0) cc_final: 0.8342 (mt0) REVERT: C 48 ASN cc_start: 0.7560 (m110) cc_final: 0.7185 (m-40) REVERT: C 54 PHE cc_start: 0.7941 (m-10) cc_final: 0.7029 (m-10) REVERT: C 56 GLU cc_start: 0.8619 (mt-10) cc_final: 0.8163 (pt0) REVERT: C 58 TYR cc_start: 0.8749 (t80) cc_final: 0.7864 (t80) REVERT: C 59 ARG cc_start: 0.8377 (ttp80) cc_final: 0.7833 (ttp-110) REVERT: C 60 ASN cc_start: 0.8519 (m110) cc_final: 0.8213 (m110) REVERT: C 62 TYR cc_start: 0.8612 (t80) cc_final: 0.8093 (t80) REVERT: C 64 MET cc_start: 0.8470 (mtp) cc_final: 0.7708 (mtp) REVERT: C 68 LYS cc_start: 0.9006 (mmmt) cc_final: 0.8745 (mmpt) REVERT: C 69 HIS cc_start: 0.7863 (m-70) cc_final: 0.7496 (m-70) REVERT: C 71 GLU cc_start: 0.8386 (pm20) cc_final: 0.8044 (pm20) REVERT: C 73 LEU cc_start: 0.8657 (tp) cc_final: 0.8378 (tp) REVERT: C 78 ARG cc_start: 0.8992 (ttm110) cc_final: 0.8594 (ttp80) REVERT: C 79 GLU cc_start: 0.8646 (OUTLIER) cc_final: 0.8365 (mp0) REVERT: C 83 GLU cc_start: 0.8397 (tm-30) cc_final: 0.7898 (tp30) REVERT: C 87 ASN cc_start: 0.8830 (m-40) cc_final: 0.8522 (m-40) REVERT: C 88 LYS cc_start: 0.8957 (mptt) cc_final: 0.8534 (mptt) REVERT: C 111 ASP cc_start: 0.8862 (m-30) cc_final: 0.8637 (m-30) REVERT: C 113 GLN cc_start: 0.8566 (tt0) cc_final: 0.8244 (tt0) REVERT: C 116 MET cc_start: 0.8031 (ptm) cc_final: 0.7439 (ptm) REVERT: C 122 ILE cc_start: 0.9248 (mt) cc_final: 0.9010 (mm) REVERT: C 124 MET cc_start: 0.7209 (ppp) cc_final: 0.6503 (tmm) REVERT: C 125 TYR cc_start: 0.7801 (t80) cc_final: 0.7454 (t80) REVERT: C 128 ARG cc_start: 0.8526 (mmt90) cc_final: 0.7862 (ttm-80) REVERT: C 130 TYR cc_start: 0.8635 (t80) cc_final: 0.7612 (t80) REVERT: C 133 GLN cc_start: 0.9091 (tt0) cc_final: 0.8539 (mt0) REVERT: C 149 ASP cc_start: 0.8728 (m-30) cc_final: 0.8165 (m-30) REVERT: C 154 TYR cc_start: 0.8336 (t80) cc_final: 0.7715 (t80) REVERT: C 158 ARG cc_start: 0.8616 (tpt-90) cc_final: 0.8180 (tpt-90) REVERT: C 159 ASP cc_start: 0.8419 (p0) cc_final: 0.8047 (p0) REVERT: C 162 ARG cc_start: 0.9137 (ptm160) cc_final: 0.8165 (ttp80) REVERT: C 163 GLN cc_start: 0.8952 (mm-40) cc_final: 0.8531 (mm-40) REVERT: C 168 MET cc_start: 0.8967 (ptp) cc_final: 0.8709 (ptp) REVERT: C 188 GLN cc_start: 0.8533 (pt0) cc_final: 0.8020 (pt0) REVERT: C 189 MET cc_start: 0.8596 (ptm) cc_final: 0.8207 (ptp) REVERT: C 191 MET cc_start: 0.8408 (ppp) cc_final: 0.7897 (ppp) REVERT: C 192 ILE cc_start: 0.8525 (mt) cc_final: 0.8316 (mt) REVERT: C 195 LEU cc_start: 0.8912 (mt) cc_final: 0.8629 (tp) REVERT: C 198 ARG cc_start: 0.7757 (ptm160) cc_final: 0.6326 (ptm160) REVERT: C 201 TYR cc_start: 0.8790 (t80) cc_final: 0.8548 (t80) REVERT: C 202 GLU cc_start: 0.8661 (mm-30) cc_final: 0.7970 (mm-30) REVERT: C 205 PHE cc_start: 0.8518 (t80) cc_final: 0.7742 (t80) REVERT: C 209 PHE cc_start: 0.8933 (t80) cc_final: 0.8591 (t80) REVERT: C 212 MET cc_start: 0.8686 (ppp) cc_final: 0.8467 (ppp) REVERT: C 216 PHE cc_start: 0.8699 (t80) cc_final: 0.8323 (t80) REVERT: C 217 PHE cc_start: 0.8595 (m-10) cc_final: 0.8016 (m-80) REVERT: C 220 GLU cc_start: 0.8834 (pt0) cc_final: 0.8370 (pp20) REVERT: C 224 PHE cc_start: 0.8345 (m-10) cc_final: 0.7846 (m-10) REVERT: C 238 GLU cc_start: 0.8792 (tp30) cc_final: 0.8486 (tp30) REVERT: C 241 ILE cc_start: 0.9152 (mm) cc_final: 0.8861 (mt) REVERT: C 243 GLU cc_start: 0.8562 (mt-10) cc_final: 0.8122 (mt-10) REVERT: C 244 GLU cc_start: 0.8755 (mm-30) cc_final: 0.8438 (tp30) REVERT: C 250 HIS cc_start: 0.9070 (m90) cc_final: 0.8625 (m90) REVERT: C 253 ASP cc_start: 0.8957 (t70) cc_final: 0.8565 (t70) REVERT: C 254 LYS cc_start: 0.8876 (tptp) cc_final: 0.8575 (tptp) REVERT: C 258 GLU cc_start: 0.8693 (mp0) cc_final: 0.8124 (mp0) REVERT: C 262 LYS cc_start: 0.8833 (tmmt) cc_final: 0.8597 (mttt) REVERT: C 269 ILE cc_start: 0.9031 (mm) cc_final: 0.8830 (mp) REVERT: C 271 LYS cc_start: 0.8957 (tmtt) cc_final: 0.8733 (tmtt) REVERT: C 272 HIS cc_start: 0.8943 (m-70) cc_final: 0.8204 (m-70) REVERT: C 274 LYS cc_start: 0.8850 (tptt) cc_final: 0.8169 (tppt) REVERT: C 276 ILE cc_start: 0.8602 (pt) cc_final: 0.8203 (tp) REVERT: C 279 MET cc_start: 0.6430 (ptm) cc_final: 0.6176 (ptm) REVERT: C 286 HIS cc_start: 0.8453 (t70) cc_final: 0.7945 (t70) REVERT: C 288 LEU cc_start: 0.9045 (mt) cc_final: 0.8739 (mt) REVERT: C 289 LYS cc_start: 0.9344 (ptpt) cc_final: 0.9098 (pttm) REVERT: C 295 ASP cc_start: 0.8517 (t0) cc_final: 0.7991 (t0) REVERT: C 298 CYS cc_start: 0.9302 (t) cc_final: 0.8996 (t) REVERT: C 299 MET cc_start: 0.9183 (mmp) cc_final: 0.8636 (mmm) REVERT: C 301 LYS cc_start: 0.8611 (pttm) cc_final: 0.8190 (pptt) REVERT: C 302 LEU cc_start: 0.9298 (mt) cc_final: 0.9089 (mt) REVERT: C 308 ASN cc_start: 0.7812 (t0) cc_final: 0.7369 (t0) REVERT: C 311 LYS cc_start: 0.8813 (mptt) cc_final: 0.8518 (pttm) REVERT: C 321 LEU cc_start: 0.8719 (tp) cc_final: 0.8326 (tp) REVERT: C 340 ASP cc_start: 0.8416 (m-30) cc_final: 0.7875 (m-30) REVERT: C 343 GLN cc_start: 0.8791 (mt0) cc_final: 0.8449 (mt0) REVERT: C 347 ASP cc_start: 0.8886 (m-30) cc_final: 0.8369 (m-30) REVERT: C 349 LYS cc_start: 0.9556 (pptt) cc_final: 0.9219 (pptt) REVERT: C 351 ARG cc_start: 0.9146 (ptm-80) cc_final: 0.8509 (ptt-90) REVERT: C 354 ARG cc_start: 0.9215 (ptt90) cc_final: 0.8684 (tmm-80) REVERT: C 355 PHE cc_start: 0.9214 (m-10) cc_final: 0.8640 (m-10) REVERT: C 356 LEU cc_start: 0.9378 (tt) cc_final: 0.9078 (tp) REVERT: C 361 ASN cc_start: 0.8760 (m-40) cc_final: 0.8450 (p0) REVERT: C 363 ASP cc_start: 0.8511 (t70) cc_final: 0.7945 (p0) REVERT: C 365 LEU cc_start: 0.9166 (tp) cc_final: 0.8897 (tp) REVERT: C 367 LYS cc_start: 0.8849 (ttpp) cc_final: 0.8483 (pttt) REVERT: C 370 ILE cc_start: 0.9306 (pt) cc_final: 0.8847 (pt) REVERT: C 373 ASP cc_start: 0.8297 (t70) cc_final: 0.8003 (t0) REVERT: C 374 PHE cc_start: 0.8716 (m-10) cc_final: 0.8293 (m-80) REVERT: C 391 PHE cc_start: 0.8865 (t80) cc_final: 0.8420 (t80) REVERT: C 411 ILE cc_start: 0.8743 (tt) cc_final: 0.8404 (pt) REVERT: C 413 ASP cc_start: 0.8159 (m-30) cc_final: 0.7420 (m-30) REVERT: C 416 MET cc_start: 0.8184 (ppp) cc_final: 0.7633 (ppp) REVERT: C 420 ARG cc_start: 0.8584 (tpp80) cc_final: 0.8162 (mmm-85) REVERT: C 421 PHE cc_start: 0.8405 (m-80) cc_final: 0.7796 (m-80) REVERT: C 422 MET cc_start: 0.7986 (tpt) cc_final: 0.6863 (tpp) REVERT: C 430 ARG cc_start: 0.9180 (tpt170) cc_final: 0.8865 (mmm-85) REVERT: C 434 GLN cc_start: 0.8840 (mt0) cc_final: 0.8477 (mt0) REVERT: C 454 MET cc_start: 0.9130 (ptp) cc_final: 0.8757 (ptp) REVERT: C 484 MET cc_start: 0.5984 (ttt) cc_final: 0.5612 (ttt) REVERT: C 536 ARG cc_start: 0.8760 (ttt180) cc_final: 0.8304 (mtm-85) REVERT: C 599 MET cc_start: 0.7354 (mpp) cc_final: 0.6725 (pmm) REVERT: C 603 MET cc_start: 0.8405 (mmp) cc_final: 0.7781 (ptm) REVERT: C 625 ARG cc_start: 0.8509 (mtp180) cc_final: 0.8224 (tpt90) REVERT: C 688 ARG cc_start: 0.9024 (mmm160) cc_final: 0.8277 (mmm-85) REVERT: C 694 LYS cc_start: 0.9222 (ptpt) cc_final: 0.8984 (pttt) REVERT: C 700 LYS cc_start: 0.9076 (ptmt) cc_final: 0.8687 (ptmm) REVERT: C 734 PHE cc_start: 0.8025 (p90) cc_final: 0.6805 (p90) REVERT: B 12 GLU cc_start: 0.8178 (mp0) cc_final: 0.7829 (pm20) REVERT: B 22 LYS cc_start: 0.8461 (tppt) cc_final: 0.7479 (tppt) REVERT: B 26 GLU cc_start: 0.8271 (mt-10) cc_final: 0.7951 (mt-10) REVERT: B 28 GLN cc_start: 0.8579 (tm-30) cc_final: 0.8012 (tm-30) REVERT: B 30 PHE cc_start: 0.7728 (m-80) cc_final: 0.7454 (m-10) REVERT: B 42 PHE cc_start: 0.7698 (m-80) cc_final: 0.6951 (m-80) REVERT: B 45 HIS cc_start: 0.6972 (m170) cc_final: 0.6452 (m170) REVERT: B 46 LYS cc_start: 0.7266 (mttt) cc_final: 0.6933 (mttt) REVERT: B 47 MET cc_start: 0.7419 (mmp) cc_final: 0.6966 (mmp) REVERT: B 49 LEU cc_start: 0.7941 (mt) cc_final: 0.7430 (mt) REVERT: B 52 CYS cc_start: 0.8204 (t) cc_final: 0.7532 (p) REVERT: B 55 TYR cc_start: 0.8389 (t80) cc_final: 0.7640 (t80) REVERT: B 73 HIS cc_start: 0.7679 (m-70) cc_final: 0.7437 (m-70) REVERT: B 74 LEU cc_start: 0.8817 (mp) cc_final: 0.8426 (mm) REVERT: B 83 GLN cc_start: 0.8402 (tp40) cc_final: 0.7967 (tp40) REVERT: B 96 MET cc_start: 0.7470 (pmm) cc_final: 0.7012 (pmm) REVERT: B 102 GLU cc_start: 0.8308 (pm20) cc_final: 0.7980 (pm20) REVERT: B 104 LEU cc_start: 0.8695 (tp) cc_final: 0.8372 (tp) REVERT: B 111 LEU cc_start: 0.8186 (mt) cc_final: 0.7831 (mp) REVERT: B 114 GLU cc_start: 0.7648 (mp0) cc_final: 0.7315 (mp0) REVERT: B 117 LEU cc_start: 0.8513 (mt) cc_final: 0.7989 (mm) REVERT: B 118 GLN cc_start: 0.8344 (tm-30) cc_final: 0.8061 (tm-30) REVERT: B 121 ARG cc_start: 0.7759 (ttm170) cc_final: 0.7536 (ttp-110) REVERT: B 129 ASN cc_start: 0.8385 (p0) cc_final: 0.8013 (p0) REVERT: B 132 ASN cc_start: 0.8108 (p0) cc_final: 0.7767 (p0) REVERT: B 136 LEU cc_start: 0.8458 (mp) cc_final: 0.8241 (mp) REVERT: B 141 ASP cc_start: 0.8728 (t0) cc_final: 0.8360 (t0) REVERT: B 149 LYS cc_start: 0.8449 (tttt) cc_final: 0.8137 (tttt) REVERT: B 153 LYS cc_start: 0.8896 (tttt) cc_final: 0.8275 (tptt) REVERT: B 154 ARG cc_start: 0.8286 (mtt180) cc_final: 0.7216 (ttp-110) REVERT: B 155 MET cc_start: 0.8201 (tpp) cc_final: 0.7699 (tpp) REVERT: B 157 GLU cc_start: 0.8345 (mm-30) cc_final: 0.7953 (mm-30) REVERT: B 158 HIS cc_start: 0.8192 (t-90) cc_final: 0.7964 (t-90) REVERT: B 166 GLN cc_start: 0.7885 (mp10) cc_final: 0.7408 (mp10) REVERT: B 169 PHE cc_start: 0.8839 (t80) cc_final: 0.8322 (t80) REVERT: B 170 MET cc_start: 0.8418 (mpp) cc_final: 0.7960 (mpp) REVERT: B 171 GLN cc_start: 0.8915 (pt0) cc_final: 0.8623 (pp30) REVERT: B 174 HIS cc_start: 0.8650 (t-90) cc_final: 0.8264 (t-90) REVERT: B 180 ILE cc_start: 0.8482 (mm) cc_final: 0.8263 (mm) REVERT: B 184 ASP cc_start: 0.7646 (p0) cc_final: 0.7096 (m-30) REVERT: B 185 ASN cc_start: 0.7668 (m-40) cc_final: 0.7203 (m-40) REVERT: B 191 GLU cc_start: 0.6993 (tm-30) cc_final: 0.6568 (tm-30) REVERT: B 195 ARG cc_start: 0.8736 (ttp-170) cc_final: 0.8122 (ttp-170) REVERT: B 196 GLU cc_start: 0.8756 (mm-30) cc_final: 0.8162 (mm-30) REVERT: B 199 MET cc_start: 0.8846 (mmp) cc_final: 0.8591 (mmm) REVERT: B 201 TRP cc_start: 0.7974 (t60) cc_final: 0.7553 (t60) REVERT: B 204 TYR cc_start: 0.8367 (t80) cc_final: 0.8045 (t80) REVERT: B 212 TYR cc_start: 0.8362 (m-10) cc_final: 0.7989 (m-10) REVERT: B 256 PHE cc_start: 0.7303 (t80) cc_final: 0.6892 (t80) REVERT: B 272 ILE cc_start: 0.7096 (mp) cc_final: 0.6410 (mp) REVERT: B 291 GLN cc_start: 0.8601 (mp10) cc_final: 0.8227 (mp10) REVERT: B 352 TRP cc_start: 0.8642 (t60) cc_final: 0.8123 (t60) REVERT: B 353 PHE cc_start: 0.8726 (t80) cc_final: 0.7989 (t80) REVERT: B 361 PHE cc_start: 0.8074 (m-10) cc_final: 0.7651 (m-10) REVERT: B 366 MET cc_start: 0.8779 (mtm) cc_final: 0.8101 (mtm) REVERT: B 368 PHE cc_start: 0.8450 (m-80) cc_final: 0.8009 (m-80) REVERT: B 375 LEU cc_start: 0.8564 (mt) cc_final: 0.8290 (mt) REVERT: B 383 TYR cc_start: 0.8101 (m-80) cc_final: 0.7587 (m-80) REVERT: B 408 GLU cc_start: 0.7980 (pm20) cc_final: 0.7270 (pm20) REVERT: B 537 PHE cc_start: 0.8831 (t80) cc_final: 0.8315 (t80) REVERT: B 573 TRP cc_start: 0.6553 (p90) cc_final: 0.6142 (p90) REVERT: B 587 TYR cc_start: 0.5426 (m-80) cc_final: 0.5022 (m-80) REVERT: H 470 TYR cc_start: 0.8169 (t80) cc_final: 0.7894 (t80) REVERT: H 472 ARG cc_start: 0.8328 (mtm110) cc_final: 0.8063 (mtm110) REVERT: H 480 LYS cc_start: 0.9121 (mttp) cc_final: 0.8658 (tptp) REVERT: H 484 ILE cc_start: 0.9026 (tp) cc_final: 0.8543 (tp) REVERT: H 487 PHE cc_start: 0.9086 (m-10) cc_final: 0.8255 (m-10) REVERT: H 494 PHE cc_start: 0.8977 (m-10) cc_final: 0.8635 (m-10) REVERT: H 496 GLU cc_start: 0.7932 (tm-30) cc_final: 0.7636 (tm-30) REVERT: H 502 GLU cc_start: 0.7783 (tp30) cc_final: 0.7488 (mm-30) REVERT: H 537 GLU cc_start: 0.8427 (pt0) cc_final: 0.7647 (tm-30) REVERT: H 551 LYS cc_start: 0.8200 (pptt) cc_final: 0.7829 (pttm) REVERT: F 27 GLU cc_start: 0.8127 (pp20) cc_final: 0.7874 (pp20) REVERT: F 31 ASN cc_start: 0.8275 (m-40) cc_final: 0.7940 (m110) REVERT: F 38 LYS cc_start: 0.7995 (mtmt) cc_final: 0.7635 (mmmt) REVERT: F 39 ASN cc_start: 0.8185 (m110) cc_final: 0.7834 (m110) REVERT: F 44 ILE cc_start: 0.9008 (tt) cc_final: 0.8568 (pt) REVERT: F 45 GLN cc_start: 0.8877 (mm-40) cc_final: 0.8417 (mp10) REVERT: F 46 ARG cc_start: 0.8371 (mtt180) cc_final: 0.7624 (mtm-85) REVERT: F 47 LYS cc_start: 0.8659 (mmmt) cc_final: 0.8151 (tptp) REVERT: F 53 SER cc_start: 0.8121 (p) cc_final: 0.7100 (p) REVERT: F 54 PHE cc_start: 0.7904 (m-10) cc_final: 0.7386 (m-10) REVERT: F 56 GLU cc_start: 0.7994 (pt0) cc_final: 0.7303 (pm20) REVERT: F 57 LEU cc_start: 0.8401 (mt) cc_final: 0.8131 (mt) REVERT: F 58 TYR cc_start: 0.8496 (t80) cc_final: 0.7600 (t80) REVERT: F 64 MET cc_start: 0.8646 (mtt) cc_final: 0.8299 (mtt) REVERT: F 68 LYS cc_start: 0.8927 (mmpt) cc_final: 0.8619 (mmtt) REVERT: F 69 HIS cc_start: 0.8575 (m90) cc_final: 0.8063 (m90) REVERT: F 71 GLU cc_start: 0.8614 (pm20) cc_final: 0.7906 (pm20) REVERT: F 72 LYS cc_start: 0.8823 (pptt) cc_final: 0.7962 (ptpt) REVERT: F 73 LEU cc_start: 0.8753 (tt) cc_final: 0.8304 (tt) REVERT: F 74 TYR cc_start: 0.8359 (t80) cc_final: 0.8128 (t80) REVERT: F 77 LEU cc_start: 0.9223 (tp) cc_final: 0.8971 (tp) REVERT: F 79 GLU cc_start: 0.8482 (tm-30) cc_final: 0.8134 (tm-30) REVERT: F 80 VAL cc_start: 0.8999 (t) cc_final: 0.8464 (p) REVERT: F 89 VAL cc_start: 0.7668 (m) cc_final: 0.7441 (p) REVERT: F 106 ASN cc_start: 0.8391 (p0) cc_final: 0.8180 (p0) REVERT: F 111 ASP cc_start: 0.8098 (m-30) cc_final: 0.7735 (m-30) REVERT: F 112 HIS cc_start: 0.7946 (t70) cc_final: 0.6529 (t70) REVERT: F 113 GLN cc_start: 0.8391 (tt0) cc_final: 0.8052 (tt0) REVERT: F 116 MET cc_start: 0.8114 (ptm) cc_final: 0.7279 (ptm) REVERT: F 118 MET cc_start: 0.8607 (mmp) cc_final: 0.8340 (mmm) REVERT: F 121 ASP cc_start: 0.8475 (m-30) cc_final: 0.8189 (m-30) REVERT: F 122 ILE cc_start: 0.9208 (mt) cc_final: 0.8991 (mm) REVERT: F 124 MET cc_start: 0.7170 (ppp) cc_final: 0.6815 (ppp) REVERT: F 126 MET cc_start: 0.8200 (ttp) cc_final: 0.7741 (ttp) REVERT: F 128 ARG cc_start: 0.8023 (mmp80) cc_final: 0.7691 (tpp80) REVERT: F 132 GLN cc_start: 0.8092 (pm20) cc_final: 0.7833 (pm20) REVERT: F 133 GLN cc_start: 0.8863 (tt0) cc_final: 0.8587 (tt0) REVERT: F 141 ASN cc_start: 0.8228 (m110) cc_final: 0.7639 (m110) REVERT: F 145 ILE cc_start: 0.7658 (tt) cc_final: 0.7305 (tt) REVERT: F 149 ASP cc_start: 0.7602 (m-30) cc_final: 0.7353 (m-30) REVERT: F 154 TYR cc_start: 0.7424 (t80) cc_final: 0.6699 (t80) REVERT: F 162 ARG cc_start: 0.8777 (ptm160) cc_final: 0.8387 (ptm160) REVERT: F 163 GLN cc_start: 0.8678 (mm-40) cc_final: 0.8177 (pp30) REVERT: F 171 ARG cc_start: 0.8614 (ptm160) cc_final: 0.8108 (ptm160) REVERT: F 173 ARG cc_start: 0.8508 (mmt180) cc_final: 0.8001 (mmt180) REVERT: F 180 ARG cc_start: 0.8387 (ptp-110) cc_final: 0.8037 (mtp180) REVERT: F 201 TYR cc_start: 0.8668 (t80) cc_final: 0.8037 (t80) REVERT: F 202 GLU cc_start: 0.8176 (mm-30) cc_final: 0.7406 (tp30) REVERT: F 205 PHE cc_start: 0.8146 (t80) cc_final: 0.7926 (t80) REVERT: F 206 GLU cc_start: 0.7938 (mm-30) cc_final: 0.7351 (mm-30) REVERT: F 215 GLU cc_start: 0.7966 (tp30) cc_final: 0.7529 (tp30) REVERT: F 216 PHE cc_start: 0.8434 (t80) cc_final: 0.7873 (t80) REVERT: F 219 MET cc_start: 0.8333 (mpp) cc_final: 0.7779 (mmt) REVERT: F 224 PHE cc_start: 0.8710 (m-10) cc_final: 0.8460 (m-10) REVERT: F 242 ASN cc_start: 0.8564 (m-40) cc_final: 0.8251 (m-40) REVERT: F 243 GLU cc_start: 0.8609 (pt0) cc_final: 0.7622 (pt0) REVERT: F 245 ILE cc_start: 0.8340 (mm) cc_final: 0.7846 (mt) REVERT: F 246 GLU cc_start: 0.7840 (pp20) cc_final: 0.7261 (pp20) REVERT: F 249 MET cc_start: 0.8800 (mtm) cc_final: 0.8468 (mtm) REVERT: F 250 HIS cc_start: 0.8539 (m-70) cc_final: 0.8104 (m170) REVERT: F 253 ASP cc_start: 0.8337 (t0) cc_final: 0.8131 (t0) REVERT: F 259 PRO cc_start: 0.8932 (Cg_exo) cc_final: 0.8608 (Cg_endo) REVERT: F 265 GLU cc_start: 0.8265 (tt0) cc_final: 0.7911 (tt0) REVERT: F 273 MET cc_start: 0.8166 (tmm) cc_final: 0.7805 (ttp) REVERT: F 274 LYS cc_start: 0.8232 (pttm) cc_final: 0.7961 (ptpp) REVERT: F 286 HIS cc_start: 0.8179 (t-90) cc_final: 0.7672 (t-170) REVERT: F 287 MET cc_start: 0.8510 (tmm) cc_final: 0.7268 (ttt) REVERT: F 295 ASP cc_start: 0.8673 (t0) cc_final: 0.8050 (t0) REVERT: F 299 MET cc_start: 0.9177 (mmp) cc_final: 0.8702 (mmm) REVERT: F 302 LEU cc_start: 0.8996 (mt) cc_final: 0.7794 (mt) REVERT: F 303 PHE cc_start: 0.8741 (m-10) cc_final: 0.8200 (m-80) REVERT: F 304 SER cc_start: 0.8477 (p) cc_final: 0.8260 (p) REVERT: F 305 ARG cc_start: 0.8412 (mtm-85) cc_final: 0.8063 (mtm-85) REVERT: F 310 LEU cc_start: 0.9055 (mp) cc_final: 0.8611 (mm) REVERT: F 313 MET cc_start: 0.8986 (ptt) cc_final: 0.8659 (ptt) REVERT: F 314 CYS cc_start: 0.8664 (p) cc_final: 0.8296 (p) REVERT: F 317 MET cc_start: 0.8539 (ppp) cc_final: 0.8029 (ppp) REVERT: F 320 TYR cc_start: 0.8605 (t80) cc_final: 0.8331 (t80) REVERT: F 326 LYS cc_start: 0.9120 (mptt) cc_final: 0.8219 (mmtm) REVERT: F 328 LEU cc_start: 0.8897 (tp) cc_final: 0.8551 (tp) REVERT: F 337 ASN cc_start: 0.8465 (t0) cc_final: 0.8066 (t0) REVERT: F 340 ASP cc_start: 0.8562 (m-30) cc_final: 0.8264 (m-30) REVERT: F 342 ILE cc_start: 0.9338 (tt) cc_final: 0.9084 (pt) REVERT: F 343 GLN cc_start: 0.9174 (mm-40) cc_final: 0.8918 (mm-40) REVERT: F 351 ARG cc_start: 0.8744 (ptm-80) cc_final: 0.8336 (ptt180) REVERT: F 354 ARG cc_start: 0.8799 (ptp-170) cc_final: 0.8377 (ptt-90) REVERT: F 363 ASP cc_start: 0.8676 (t70) cc_final: 0.7495 (t70) REVERT: F 366 PHE cc_start: 0.8978 (m-80) cc_final: 0.7850 (m-80) REVERT: F 367 LYS cc_start: 0.9179 (ptmm) cc_final: 0.8858 (pptt) REVERT: F 374 PHE cc_start: 0.8407 (m-10) cc_final: 0.8071 (m-80) REVERT: F 383 ARG cc_start: 0.7842 (ptp90) cc_final: 0.7511 (ptp90) REVERT: F 409 GLU cc_start: 0.8307 (tm-30) cc_final: 0.7762 (tm-30) REVERT: F 413 ASP cc_start: 0.8600 (m-30) cc_final: 0.7891 (m-30) REVERT: F 416 MET cc_start: 0.8225 (ppp) cc_final: 0.7965 (ppp) REVERT: F 425 LYS cc_start: 0.8795 (tptt) cc_final: 0.8571 (mmmt) REVERT: F 429 GLU cc_start: 0.8392 (pp20) cc_final: 0.8136 (pp20) REVERT: F 430 ARG cc_start: 0.8857 (tpt170) cc_final: 0.8642 (tpm170) REVERT: F 433 LYS cc_start: 0.9246 (pttt) cc_final: 0.8935 (pttm) REVERT: F 450 SER cc_start: 0.8591 (t) cc_final: 0.8188 (p) REVERT: F 473 MET cc_start: 0.7989 (mmm) cc_final: 0.7075 (mmt) REVERT: F 477 MET cc_start: 0.7469 (tmm) cc_final: 0.6804 (mmt) REVERT: F 484 MET cc_start: 0.7828 (ttt) cc_final: 0.7391 (tpt) REVERT: F 539 TYR cc_start: 0.8677 (t80) cc_final: 0.7520 (t80) REVERT: F 554 MET cc_start: 0.5847 (ptp) cc_final: 0.5569 (ppp) REVERT: F 629 ARG cc_start: 0.8555 (ttm110) cc_final: 0.8233 (ptp-110) REVERT: F 699 ARG cc_start: 0.8707 (ttm110) cc_final: 0.8322 (mtp85) REVERT: F 700 LYS cc_start: 0.9020 (mttt) cc_final: 0.8695 (mtpp) REVERT: F 702 GLU cc_start: 0.8829 (mt-10) cc_final: 0.8386 (mt-10) REVERT: D 22 PHE cc_start: 0.6552 (m-80) cc_final: 0.6317 (m-80) REVERT: D 25 LYS cc_start: 0.8391 (tptp) cc_final: 0.7988 (mmmm) outliers start: 2 outliers final: 0 residues processed: 938 average time/residue: 0.4499 time to fit residues: 634.5955 Evaluate side-chains 880 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 879 time to evaluate : 3.066 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 157 optimal weight: 9.9990 chunk 104 optimal weight: 1.9990 chunk 140 optimal weight: 0.9980 chunk 342 optimal weight: 40.0000 chunk 72 optimal weight: 1.9990 chunk 210 optimal weight: 20.0000 chunk 150 optimal weight: 3.9990 chunk 27 optimal weight: 3.9990 chunk 260 optimal weight: 6.9990 chunk 232 optimal weight: 3.9990 chunk 263 optimal weight: 20.0000 overall best weight: 2.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 69 GLN A 83 GLN ** A 306 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 358 ASN A 395 ASN G 488 ASN G 619 HIS ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 87 ASN ** C 160 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 362 ASN C 489 GLN ** C 543 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 552 HIS ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 606 ASN C 632 GLN ** C 662 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 664 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 71 HIS B 278 ASN ** B 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 410 ASN H 499 GLN ** F 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 228 ASN F 362 ASN ** F 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 657 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 662 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4334 r_free = 0.4334 target = 0.174632 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3837 r_free = 0.3837 target = 0.126901 restraints weight = 72460.599| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3898 r_free = 0.3898 target = 0.131322 restraints weight = 42741.799| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3933 r_free = 0.3933 target = 0.134304 restraints weight = 29277.268| |-----------------------------------------------------------------------------| r_work (final): 0.3838 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6943 moved from start: 0.6163 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.137 29233 Z= 0.414 Angle : 0.879 13.814 39417 Z= 0.493 Chirality : 0.050 0.294 4306 Planarity : 0.006 0.081 5063 Dihedral : 5.565 83.769 3863 Min Nonbonded Distance : 2.321 Molprobity Statistics. All-atom Clashscore : 24.72 Ramachandran Plot: Outliers : 0.32 % Allowed : 9.81 % Favored : 89.87 % Rotamer: Outliers : 0.06 % Allowed : 1.93 % Favored : 98.01 % 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: -1.90 (0.13), residues: 3475 helix: -0.17 (0.12), residues: 1649 sheet: -0.97 (0.27), residues: 366 loop : -2.65 (0.15), residues: 1460 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.003 TRP B 233 HIS 0.021 0.002 HIS F 543 PHE 0.031 0.003 PHE B 257 TYR 0.033 0.002 TYR G 688 ARG 0.011 0.001 ARG H 481 Details of bonding type rmsd hydrogen bonds : bond 0.05682 ( 1434) hydrogen bonds : angle 5.72739 ( 4152) metal coordination : bond 0.00493 ( 22) metal coordination : angle 1.06192 ( 12) covalent geometry : bond 0.00731 (29211) covalent geometry : angle 0.87910 (39405) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 957 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 955 time to evaluate : 2.854 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 12 GLU cc_start: 0.8252 (mp0) cc_final: 0.7809 (mp0) REVERT: A 19 GLU cc_start: 0.8188 (pp20) cc_final: 0.7634 (pp20) REVERT: A 20 GLN cc_start: 0.8724 (tp40) cc_final: 0.7980 (tp-100) REVERT: A 22 LYS cc_start: 0.8797 (tppt) cc_final: 0.8319 (tppt) REVERT: A 24 PHE cc_start: 0.8549 (m-10) cc_final: 0.8052 (m-80) REVERT: A 32 ASP cc_start: 0.7169 (p0) cc_final: 0.6904 (p0) REVERT: A 33 ILE cc_start: 0.8215 (tp) cc_final: 0.7975 (tp) REVERT: A 37 VAL cc_start: 0.7551 (m) cc_final: 0.6984 (p) REVERT: A 45 HIS cc_start: 0.7406 (m90) cc_final: 0.7179 (m90) REVERT: A 76 ASN cc_start: 0.8420 (m110) cc_final: 0.8034 (m-40) REVERT: A 77 VAL cc_start: 0.9082 (m) cc_final: 0.8857 (p) REVERT: A 85 ILE cc_start: 0.8785 (mm) cc_final: 0.8570 (mm) REVERT: A 96 MET cc_start: 0.7710 (pmm) cc_final: 0.7445 (pmm) REVERT: A 102 GLU cc_start: 0.8086 (pm20) cc_final: 0.7324 (pm20) REVERT: A 103 GLN cc_start: 0.8063 (pm20) cc_final: 0.7694 (pm20) REVERT: A 104 LEU cc_start: 0.8737 (tp) cc_final: 0.8494 (tp) REVERT: A 105 TYR cc_start: 0.8351 (t80) cc_final: 0.7490 (t80) REVERT: A 114 GLU cc_start: 0.7874 (mm-30) cc_final: 0.7641 (mm-30) REVERT: A 117 LEU cc_start: 0.8823 (mt) cc_final: 0.8539 (mm) REVERT: A 120 CYS cc_start: 0.8680 (m) cc_final: 0.8223 (p) REVERT: A 121 ARG cc_start: 0.8744 (ttm170) cc_final: 0.8274 (ttm-80) REVERT: A 124 LEU cc_start: 0.9149 (mt) cc_final: 0.8562 (pp) REVERT: A 127 LYS cc_start: 0.9121 (mmpt) cc_final: 0.8842 (mmpt) REVERT: A 134 VAL cc_start: 0.8580 (t) cc_final: 0.8190 (p) REVERT: A 136 LEU cc_start: 0.8545 (mt) cc_final: 0.8234 (mt) REVERT: A 139 PHE cc_start: 0.8492 (t80) cc_final: 0.7328 (t80) REVERT: A 141 ASP cc_start: 0.8494 (t70) cc_final: 0.8289 (t70) REVERT: A 147 GLU cc_start: 0.8148 (mp0) cc_final: 0.7941 (pm20) REVERT: A 150 GLN cc_start: 0.8728 (mm110) cc_final: 0.8374 (mm110) REVERT: A 154 ARG cc_start: 0.8240 (ttp-110) cc_final: 0.7857 (ptm160) REVERT: A 155 MET cc_start: 0.8129 (tpp) cc_final: 0.7321 (tpp) REVERT: A 157 GLU cc_start: 0.8110 (mm-30) cc_final: 0.7509 (mm-30) REVERT: A 159 LYS cc_start: 0.9250 (mttt) cc_final: 0.8944 (mttt) REVERT: A 160 PHE cc_start: 0.8720 (t80) cc_final: 0.8334 (t80) REVERT: A 169 PHE cc_start: 0.8775 (t80) cc_final: 0.8283 (t80) REVERT: A 190 LYS cc_start: 0.8382 (mtpt) cc_final: 0.7928 (pttm) REVERT: A 199 MET cc_start: 0.8968 (mpp) cc_final: 0.8767 (mpp) REVERT: A 205 ASN cc_start: 0.8288 (t0) cc_final: 0.7877 (t0) REVERT: A 211 GLN cc_start: 0.8294 (pm20) cc_final: 0.7589 (pm20) REVERT: A 212 TYR cc_start: 0.8329 (m-10) cc_final: 0.7731 (m-80) REVERT: A 269 MET cc_start: 0.8646 (mtm) cc_final: 0.8052 (mtm) REVERT: A 291 GLN cc_start: 0.8473 (mp10) cc_final: 0.7907 (mp10) REVERT: A 294 LYS cc_start: 0.8568 (mmtp) cc_final: 0.8254 (mmmm) REVERT: A 296 TYR cc_start: 0.7593 (m-80) cc_final: 0.7170 (m-80) REVERT: A 298 LEU cc_start: 0.8562 (mt) cc_final: 0.8282 (mt) REVERT: A 306 HIS cc_start: 0.8245 (p-80) cc_final: 0.7435 (p-80) REVERT: A 350 PHE cc_start: 0.8117 (t80) cc_final: 0.7600 (t80) REVERT: A 372 LYS cc_start: 0.8179 (mmtt) cc_final: 0.7967 (mmtt) REVERT: A 376 VAL cc_start: 0.9080 (m) cc_final: 0.8487 (p) REVERT: A 378 CYS cc_start: 0.8817 (t) cc_final: 0.8388 (m) REVERT: A 430 CYS cc_start: 0.7924 (m) cc_final: 0.7632 (m) REVERT: A 434 MET cc_start: 0.6522 (mtm) cc_final: 0.5785 (mtm) REVERT: A 443 PHE cc_start: 0.8272 (t80) cc_final: 0.7822 (t80) REVERT: A 452 MET cc_start: 0.4629 (ptm) cc_final: 0.3248 (ptm) REVERT: A 587 TYR cc_start: 0.7535 (m-80) cc_final: 0.6707 (m-80) REVERT: G 478 GLN cc_start: 0.8380 (tp40) cc_final: 0.8063 (tp40) REVERT: G 479 MET cc_start: 0.8148 (tpp) cc_final: 0.7532 (tpp) REVERT: G 487 PHE cc_start: 0.9044 (m-80) cc_final: 0.8422 (m-80) REVERT: G 494 PHE cc_start: 0.8858 (m-10) cc_final: 0.8553 (m-10) REVERT: G 495 GLU cc_start: 0.8988 (pt0) cc_final: 0.8388 (pp20) REVERT: G 525 MET cc_start: 0.8019 (mmm) cc_final: 0.7461 (mmm) REVERT: G 548 ASP cc_start: 0.7683 (m-30) cc_final: 0.7426 (m-30) REVERT: C 26 ASP cc_start: 0.8916 (t0) cc_final: 0.8511 (t0) REVERT: C 36 LEU cc_start: 0.9283 (tt) cc_final: 0.9066 (mt) REVERT: C 39 ASN cc_start: 0.9020 (m-40) cc_final: 0.8562 (t0) REVERT: C 44 ILE cc_start: 0.9122 (tt) cc_final: 0.8826 (tt) REVERT: C 45 GLN cc_start: 0.8813 (mt0) cc_final: 0.8463 (mm-40) REVERT: C 54 PHE cc_start: 0.7974 (m-10) cc_final: 0.7169 (m-10) REVERT: C 56 GLU cc_start: 0.8657 (mt-10) cc_final: 0.8252 (tm-30) REVERT: C 57 LEU cc_start: 0.8831 (mp) cc_final: 0.8543 (mt) REVERT: C 58 TYR cc_start: 0.8657 (t80) cc_final: 0.7676 (t80) REVERT: C 59 ARG cc_start: 0.8489 (ttp80) cc_final: 0.8093 (ttp80) REVERT: C 60 ASN cc_start: 0.8575 (m110) cc_final: 0.7897 (m-40) REVERT: C 62 TYR cc_start: 0.8562 (t80) cc_final: 0.8258 (t80) REVERT: C 64 MET cc_start: 0.8383 (mtp) cc_final: 0.7764 (mtp) REVERT: C 68 LYS cc_start: 0.9118 (mmmt) cc_final: 0.8901 (mmtm) REVERT: C 71 GLU cc_start: 0.8456 (pm20) cc_final: 0.8147 (pm20) REVERT: C 73 LEU cc_start: 0.8495 (tp) cc_final: 0.8265 (tp) REVERT: C 77 LEU cc_start: 0.9194 (tp) cc_final: 0.8945 (tp) REVERT: C 78 ARG cc_start: 0.9090 (ttm110) cc_final: 0.8634 (mtp-110) REVERT: C 88 LYS cc_start: 0.9063 (mptt) cc_final: 0.8620 (mppt) REVERT: C 102 LEU cc_start: 0.8947 (tt) cc_final: 0.8724 (tt) REVERT: C 113 GLN cc_start: 0.8776 (tt0) cc_final: 0.8560 (tt0) REVERT: C 116 MET cc_start: 0.8354 (ptm) cc_final: 0.7963 (ptm) REVERT: C 124 MET cc_start: 0.7599 (ppp) cc_final: 0.6731 (tmm) REVERT: C 125 TYR cc_start: 0.7898 (t80) cc_final: 0.7550 (t80) REVERT: C 128 ARG cc_start: 0.8413 (mmt90) cc_final: 0.7644 (tpp80) REVERT: C 129 VAL cc_start: 0.8447 (m) cc_final: 0.8115 (p) REVERT: C 130 TYR cc_start: 0.8643 (t80) cc_final: 0.8167 (t80) REVERT: C 133 GLN cc_start: 0.9244 (tt0) cc_final: 0.8558 (tp40) REVERT: C 137 GLU cc_start: 0.7993 (pm20) cc_final: 0.7722 (pm20) REVERT: C 148 ARG cc_start: 0.8515 (ptt90) cc_final: 0.8152 (ptt-90) REVERT: C 149 ASP cc_start: 0.8673 (m-30) cc_final: 0.8419 (m-30) REVERT: C 150 GLN cc_start: 0.8444 (tm-30) cc_final: 0.7584 (tm-30) REVERT: C 151 VAL cc_start: 0.8797 (t) cc_final: 0.8427 (t) REVERT: C 154 TYR cc_start: 0.8466 (t80) cc_final: 0.7864 (t80) REVERT: C 158 ARG cc_start: 0.8769 (tpt-90) cc_final: 0.8348 (tpt-90) REVERT: C 159 ASP cc_start: 0.8690 (p0) cc_final: 0.8207 (p0) REVERT: C 162 ARG cc_start: 0.9149 (ptm160) cc_final: 0.8331 (ttp80) REVERT: C 167 ASP cc_start: 0.8638 (t70) cc_final: 0.7413 (m-30) REVERT: C 168 MET cc_start: 0.8987 (ptp) cc_final: 0.8585 (ptp) REVERT: C 171 ARG cc_start: 0.9136 (ptm160) cc_final: 0.8834 (ptt-90) REVERT: C 172 GLU cc_start: 0.8383 (tp30) cc_final: 0.7639 (tp30) REVERT: C 188 GLN cc_start: 0.8831 (pt0) cc_final: 0.8479 (pt0) REVERT: C 189 MET cc_start: 0.8686 (ptm) cc_final: 0.8217 (ptp) REVERT: C 191 MET cc_start: 0.8558 (ppp) cc_final: 0.8113 (ppp) REVERT: C 195 LEU cc_start: 0.8984 (mt) cc_final: 0.8640 (tp) REVERT: C 204 ASP cc_start: 0.7998 (p0) cc_final: 0.7580 (p0) REVERT: C 205 PHE cc_start: 0.8791 (t80) cc_final: 0.7935 (t80) REVERT: C 209 PHE cc_start: 0.8869 (t80) cc_final: 0.8497 (t80) REVERT: C 212 MET cc_start: 0.8572 (ppp) cc_final: 0.8227 (ppp) REVERT: C 216 PHE cc_start: 0.8770 (t80) cc_final: 0.8399 (t80) REVERT: C 217 PHE cc_start: 0.8578 (m-10) cc_final: 0.7547 (m-80) REVERT: C 220 GLU cc_start: 0.8831 (pt0) cc_final: 0.8304 (pp20) REVERT: C 224 PHE cc_start: 0.8415 (m-10) cc_final: 0.8188 (m-10) REVERT: C 238 GLU cc_start: 0.8712 (tp30) cc_final: 0.8458 (tp30) REVERT: C 241 ILE cc_start: 0.9093 (mm) cc_final: 0.8833 (mm) REVERT: C 243 GLU cc_start: 0.8640 (mt-10) cc_final: 0.8288 (mt-10) REVERT: C 244 GLU cc_start: 0.8819 (mm-30) cc_final: 0.8490 (tp30) REVERT: C 250 HIS cc_start: 0.9060 (m90) cc_final: 0.8499 (m90) REVERT: C 253 ASP cc_start: 0.9032 (t70) cc_final: 0.8721 (t70) REVERT: C 254 LYS cc_start: 0.8922 (tptp) cc_final: 0.8601 (tptp) REVERT: C 258 GLU cc_start: 0.8701 (mp0) cc_final: 0.8035 (mp0) REVERT: C 262 LYS cc_start: 0.8804 (tmmt) cc_final: 0.8474 (ptpt) REVERT: C 271 LYS cc_start: 0.8988 (tmtt) cc_final: 0.8686 (tmtt) REVERT: C 272 HIS cc_start: 0.8954 (m-70) cc_final: 0.8578 (m-70) REVERT: C 274 LYS cc_start: 0.8972 (tptt) cc_final: 0.8418 (tptt) REVERT: C 286 HIS cc_start: 0.8632 (t70) cc_final: 0.8061 (t70) REVERT: C 288 LEU cc_start: 0.9202 (mt) cc_final: 0.8935 (mt) REVERT: C 289 LYS cc_start: 0.9423 (ptpt) cc_final: 0.9134 (pttm) REVERT: C 295 ASP cc_start: 0.8562 (t0) cc_final: 0.7800 (t0) REVERT: C 298 CYS cc_start: 0.9351 (t) cc_final: 0.9129 (t) REVERT: C 299 MET cc_start: 0.9168 (mmp) cc_final: 0.8871 (mmm) REVERT: C 301 LYS cc_start: 0.8924 (pttm) cc_final: 0.8463 (pptt) REVERT: C 303 PHE cc_start: 0.9160 (m-80) cc_final: 0.8567 (m-80) REVERT: C 313 MET cc_start: 0.8948 (ptp) cc_final: 0.8290 (tmm) REVERT: C 321 LEU cc_start: 0.8599 (tp) cc_final: 0.8119 (tp) REVERT: C 322 ARG cc_start: 0.8509 (mtm180) cc_final: 0.8249 (mtm-85) REVERT: C 340 ASP cc_start: 0.8294 (m-30) cc_final: 0.7792 (m-30) REVERT: C 349 LYS cc_start: 0.9485 (pptt) cc_final: 0.9134 (pptt) REVERT: C 351 ARG cc_start: 0.9008 (ptm-80) cc_final: 0.8038 (ptt-90) REVERT: C 354 ARG cc_start: 0.9235 (ptt90) cc_final: 0.8764 (ptt-90) REVERT: C 355 PHE cc_start: 0.9169 (m-10) cc_final: 0.8815 (m-80) REVERT: C 361 ASN cc_start: 0.8937 (m-40) cc_final: 0.8681 (p0) REVERT: C 365 LEU cc_start: 0.9254 (tp) cc_final: 0.8957 (tp) REVERT: C 367 LYS cc_start: 0.8894 (ttpp) cc_final: 0.8587 (ttpp) REVERT: C 370 ILE cc_start: 0.9366 (pt) cc_final: 0.8858 (pt) REVERT: C 373 ASP cc_start: 0.8023 (t70) cc_final: 0.7540 (t0) REVERT: C 374 PHE cc_start: 0.8738 (m-10) cc_final: 0.8408 (m-80) REVERT: C 391 PHE cc_start: 0.8965 (t80) cc_final: 0.8419 (t80) REVERT: C 411 ILE cc_start: 0.8725 (tt) cc_final: 0.8472 (pt) REVERT: C 413 ASP cc_start: 0.8238 (m-30) cc_final: 0.7588 (m-30) REVERT: C 414 LYS cc_start: 0.8592 (ptpp) cc_final: 0.8340 (pttm) REVERT: C 416 MET cc_start: 0.8183 (ppp) cc_final: 0.7700 (ppp) REVERT: C 434 GLN cc_start: 0.8945 (mt0) cc_final: 0.8498 (mt0) REVERT: C 484 MET cc_start: 0.6096 (ttt) cc_final: 0.5687 (ttt) REVERT: C 489 GLN cc_start: 0.8377 (pt0) cc_final: 0.8027 (pp30) REVERT: C 552 HIS cc_start: 0.6089 (m-70) cc_final: 0.5829 (m90) REVERT: C 603 MET cc_start: 0.8560 (mmp) cc_final: 0.7882 (ptm) REVERT: C 625 ARG cc_start: 0.8432 (mtp180) cc_final: 0.8211 (tpt90) REVERT: C 692 ARG cc_start: 0.8639 (tpp-160) cc_final: 0.7935 (tpp-160) REVERT: C 694 LYS cc_start: 0.9324 (ptpt) cc_final: 0.9051 (pttp) REVERT: C 700 LYS cc_start: 0.9208 (ptmt) cc_final: 0.8751 (ptmm) REVERT: C 703 ILE cc_start: 0.8921 (pt) cc_final: 0.8574 (mt) REVERT: C 734 PHE cc_start: 0.8354 (p90) cc_final: 0.6843 (p90) REVERT: B 10 ASN cc_start: 0.7448 (t0) cc_final: 0.6973 (t0) REVERT: B 22 LYS cc_start: 0.8926 (tppt) cc_final: 0.7736 (tppt) REVERT: B 26 GLU cc_start: 0.8494 (mt-10) cc_final: 0.7660 (mt-10) REVERT: B 42 PHE cc_start: 0.7688 (m-80) cc_final: 0.7096 (m-80) REVERT: B 44 CYS cc_start: 0.7459 (t) cc_final: 0.6948 (p) REVERT: B 45 HIS cc_start: 0.7260 (m170) cc_final: 0.6974 (m-70) REVERT: B 49 LEU cc_start: 0.7986 (mt) cc_final: 0.7134 (mt) REVERT: B 52 CYS cc_start: 0.8272 (t) cc_final: 0.7756 (p) REVERT: B 55 TYR cc_start: 0.8480 (t80) cc_final: 0.8205 (t80) REVERT: B 73 HIS cc_start: 0.7750 (m-70) cc_final: 0.7465 (m-70) REVERT: B 74 LEU cc_start: 0.8849 (mp) cc_final: 0.8537 (mm) REVERT: B 75 ARG cc_start: 0.8423 (mmt90) cc_final: 0.7806 (mmt90) REVERT: B 76 ASN cc_start: 0.8534 (m110) cc_final: 0.8196 (m-40) REVERT: B 83 GLN cc_start: 0.8481 (tp40) cc_final: 0.7945 (tp40) REVERT: B 90 TYR cc_start: 0.8646 (m-80) cc_final: 0.8269 (m-80) REVERT: B 96 MET cc_start: 0.7630 (pmm) cc_final: 0.7138 (pmm) REVERT: B 102 GLU cc_start: 0.8516 (pm20) cc_final: 0.8194 (pm20) REVERT: B 104 LEU cc_start: 0.8759 (tp) cc_final: 0.8454 (tp) REVERT: B 111 LEU cc_start: 0.8474 (mt) cc_final: 0.8198 (mp) REVERT: B 114 GLU cc_start: 0.7705 (mp0) cc_final: 0.7472 (mp0) REVERT: B 117 LEU cc_start: 0.8924 (mt) cc_final: 0.8470 (tp) REVERT: B 118 GLN cc_start: 0.8528 (tm-30) cc_final: 0.8212 (tm-30) REVERT: B 121 ARG cc_start: 0.7668 (ttm170) cc_final: 0.7338 (ttp-110) REVERT: B 124 LEU cc_start: 0.8437 (mt) cc_final: 0.7990 (mt) REVERT: B 127 LYS cc_start: 0.8984 (mmtt) cc_final: 0.8720 (mmtt) REVERT: B 128 ILE cc_start: 0.8946 (mm) cc_final: 0.8688 (mm) REVERT: B 135 ARG cc_start: 0.8376 (ttp-110) cc_final: 0.8079 (ttp80) REVERT: B 136 LEU cc_start: 0.8521 (mp) cc_final: 0.7933 (mp) REVERT: B 141 ASP cc_start: 0.8764 (t0) cc_final: 0.8398 (t0) REVERT: B 146 GLU cc_start: 0.7858 (pm20) cc_final: 0.7641 (pm20) REVERT: B 149 LYS cc_start: 0.8580 (tttt) cc_final: 0.8354 (tttt) REVERT: B 153 LYS cc_start: 0.9018 (tttt) cc_final: 0.8405 (tptt) REVERT: B 154 ARG cc_start: 0.8391 (mtt180) cc_final: 0.8139 (mtt180) REVERT: B 155 MET cc_start: 0.8454 (tpp) cc_final: 0.7824 (tpp) REVERT: B 158 HIS cc_start: 0.8438 (t-90) cc_final: 0.8089 (t-90) REVERT: B 159 LYS cc_start: 0.8734 (ptmm) cc_final: 0.8517 (ptmm) REVERT: B 166 GLN cc_start: 0.7911 (mp10) cc_final: 0.7539 (mp10) REVERT: B 169 PHE cc_start: 0.8830 (t80) cc_final: 0.8315 (t80) REVERT: B 170 MET cc_start: 0.8515 (mpp) cc_final: 0.8069 (mpp) REVERT: B 171 GLN cc_start: 0.8955 (pt0) cc_final: 0.8698 (pp30) REVERT: B 178 ILE cc_start: 0.8687 (pt) cc_final: 0.8101 (mm) REVERT: B 184 ASP cc_start: 0.7763 (p0) cc_final: 0.7134 (m-30) REVERT: B 195 ARG cc_start: 0.8733 (ttp-170) cc_final: 0.7915 (ttp80) REVERT: B 204 TYR cc_start: 0.8420 (t80) cc_final: 0.8052 (t80) REVERT: B 256 PHE cc_start: 0.7854 (t80) cc_final: 0.7456 (t80) REVERT: B 258 LYS cc_start: 0.7906 (tppt) cc_final: 0.7515 (tmtt) REVERT: B 264 THR cc_start: 0.8281 (p) cc_final: 0.7648 (t) REVERT: B 265 LYS cc_start: 0.8098 (mmpt) cc_final: 0.7847 (mmmt) REVERT: B 296 TYR cc_start: 0.8376 (m-80) cc_final: 0.6876 (m-80) REVERT: B 306 HIS cc_start: 0.8248 (m-70) cc_final: 0.8001 (m90) REVERT: B 325 VAL cc_start: 0.8450 (m) cc_final: 0.8121 (p) REVERT: B 348 ASN cc_start: 0.8662 (p0) cc_final: 0.8402 (p0) REVERT: B 352 TRP cc_start: 0.8748 (t60) cc_final: 0.8244 (t60) REVERT: B 353 PHE cc_start: 0.8729 (t80) cc_final: 0.8334 (t80) REVERT: B 357 GLN cc_start: 0.8090 (mp10) cc_final: 0.7809 (mp10) REVERT: B 361 PHE cc_start: 0.8048 (m-10) cc_final: 0.7593 (m-10) REVERT: B 366 MET cc_start: 0.8969 (mtm) cc_final: 0.8568 (mtm) REVERT: B 368 PHE cc_start: 0.8459 (m-80) cc_final: 0.7827 (m-80) REVERT: B 375 LEU cc_start: 0.8510 (mt) cc_final: 0.8234 (mt) REVERT: B 383 TYR cc_start: 0.8182 (m-80) cc_final: 0.7654 (m-80) REVERT: B 408 GLU cc_start: 0.8017 (pm20) cc_final: 0.7448 (pm20) REVERT: B 536 VAL cc_start: 0.8341 (t) cc_final: 0.7973 (p) REVERT: B 537 PHE cc_start: 0.8757 (t80) cc_final: 0.8362 (t80) REVERT: B 570 ARG cc_start: 0.7611 (tpt90) cc_final: 0.7358 (tpt90) REVERT: B 573 TRP cc_start: 0.7473 (p90) cc_final: 0.6542 (p90) REVERT: B 590 CYS cc_start: 0.8281 (t) cc_final: 0.8065 (p) REVERT: H 470 TYR cc_start: 0.8498 (t80) cc_final: 0.8267 (t80) REVERT: H 476 GLU cc_start: 0.8482 (mt-10) cc_final: 0.8201 (mm-30) REVERT: H 480 LYS cc_start: 0.9004 (mttp) cc_final: 0.8800 (tptp) REVERT: H 484 ILE cc_start: 0.9022 (tp) cc_final: 0.8450 (tp) REVERT: H 487 PHE cc_start: 0.9101 (m-10) cc_final: 0.8286 (m-10) REVERT: H 490 THR cc_start: 0.8630 (p) cc_final: 0.8259 (p) REVERT: H 493 ILE cc_start: 0.8741 (tp) cc_final: 0.8536 (tp) REVERT: H 494 PHE cc_start: 0.9035 (m-10) cc_final: 0.8769 (m-10) REVERT: H 537 GLU cc_start: 0.8658 (pt0) cc_final: 0.7573 (tm-30) REVERT: H 551 LYS cc_start: 0.8450 (pptt) cc_final: 0.8132 (pttm) REVERT: F 34 TRP cc_start: 0.8353 (t-100) cc_final: 0.7882 (t-100) REVERT: F 38 LYS cc_start: 0.8107 (mtmt) cc_final: 0.7367 (mttp) REVERT: F 39 ASN cc_start: 0.8248 (m110) cc_final: 0.7857 (m110) REVERT: F 44 ILE cc_start: 0.8976 (tt) cc_final: 0.8762 (pt) REVERT: F 45 GLN cc_start: 0.8836 (mm-40) cc_final: 0.8289 (mt0) REVERT: F 46 ARG cc_start: 0.8565 (mtt180) cc_final: 0.8112 (mtt180) REVERT: F 47 LYS cc_start: 0.8850 (mmmt) cc_final: 0.8386 (tptp) REVERT: F 53 SER cc_start: 0.8187 (p) cc_final: 0.7646 (p) REVERT: F 55 GLU cc_start: 0.8628 (mp0) cc_final: 0.8204 (mp0) REVERT: F 56 GLU cc_start: 0.8364 (pt0) cc_final: 0.7842 (pt0) REVERT: F 57 LEU cc_start: 0.8871 (mt) cc_final: 0.8475 (mt) REVERT: F 59 ARG cc_start: 0.8760 (mtp180) cc_final: 0.8416 (mtp180) REVERT: F 60 ASN cc_start: 0.8530 (m-40) cc_final: 0.7529 (m110) REVERT: F 64 MET cc_start: 0.8547 (mtt) cc_final: 0.7802 (mtt) REVERT: F 67 HIS cc_start: 0.8735 (m-70) cc_final: 0.8434 (m-70) REVERT: F 68 LYS cc_start: 0.8950 (mmpt) cc_final: 0.8644 (mmtt) REVERT: F 72 LYS cc_start: 0.8909 (pptt) cc_final: 0.8328 (pptt) REVERT: F 73 LEU cc_start: 0.8705 (tt) cc_final: 0.8126 (tt) REVERT: F 77 LEU cc_start: 0.9145 (tp) cc_final: 0.8934 (tp) REVERT: F 79 GLU cc_start: 0.8756 (tm-30) cc_final: 0.8361 (tm-30) REVERT: F 80 VAL cc_start: 0.8996 (t) cc_final: 0.8679 (p) REVERT: F 84 HIS cc_start: 0.8806 (t-90) cc_final: 0.8191 (t-90) REVERT: F 101 PHE cc_start: 0.8603 (t80) cc_final: 0.8380 (t80) REVERT: F 106 ASN cc_start: 0.8386 (p0) cc_final: 0.8129 (p0) REVERT: F 107 GLN cc_start: 0.8262 (tp40) cc_final: 0.7150 (tp40) REVERT: F 111 ASP cc_start: 0.8491 (m-30) cc_final: 0.7415 (m-30) REVERT: F 112 HIS cc_start: 0.7737 (t70) cc_final: 0.7291 (t70) REVERT: F 116 MET cc_start: 0.7848 (ptm) cc_final: 0.7542 (ttp) REVERT: F 121 ASP cc_start: 0.8556 (m-30) cc_final: 0.8196 (m-30) REVERT: F 126 MET cc_start: 0.7839 (ttp) cc_final: 0.7203 (ttp) REVERT: F 128 ARG cc_start: 0.7837 (mmp80) cc_final: 0.7493 (tpp80) REVERT: F 133 GLN cc_start: 0.8946 (tt0) cc_final: 0.8596 (tt0) REVERT: F 144 LEU cc_start: 0.8622 (mt) cc_final: 0.8382 (mt) REVERT: F 145 ILE cc_start: 0.7922 (tt) cc_final: 0.7283 (tp) REVERT: F 149 ASP cc_start: 0.7912 (m-30) cc_final: 0.7486 (m-30) REVERT: F 153 ARG cc_start: 0.8218 (mtt-85) cc_final: 0.7905 (mmm-85) REVERT: F 154 TYR cc_start: 0.7858 (t80) cc_final: 0.7053 (t80) REVERT: F 163 GLN cc_start: 0.8702 (mm-40) cc_final: 0.8333 (pt0) REVERT: F 168 MET cc_start: 0.8570 (ptp) cc_final: 0.8244 (ptp) REVERT: F 171 ARG cc_start: 0.8692 (ptm160) cc_final: 0.8234 (ptm160) REVERT: F 180 ARG cc_start: 0.8839 (ptp-110) cc_final: 0.8334 (mtp180) REVERT: F 189 MET cc_start: 0.8318 (ppp) cc_final: 0.8053 (ppp) REVERT: F 190 LEU cc_start: 0.8666 (mt) cc_final: 0.8403 (mt) REVERT: F 191 MET cc_start: 0.8732 (tpp) cc_final: 0.8292 (tpp) REVERT: F 199 SER cc_start: 0.8682 (m) cc_final: 0.8180 (p) REVERT: F 202 GLU cc_start: 0.8412 (mm-30) cc_final: 0.7503 (mm-30) REVERT: F 205 PHE cc_start: 0.8256 (t80) cc_final: 0.8042 (t80) REVERT: F 209 PHE cc_start: 0.8211 (t80) cc_final: 0.7461 (t80) REVERT: F 212 MET cc_start: 0.8637 (ppp) cc_final: 0.8215 (ppp) REVERT: F 216 PHE cc_start: 0.8426 (t80) cc_final: 0.8109 (t80) REVERT: F 224 PHE cc_start: 0.8721 (m-10) cc_final: 0.8429 (m-10) REVERT: F 234 ILE cc_start: 0.8947 (pt) cc_final: 0.8663 (pt) REVERT: F 235 LYS cc_start: 0.9007 (mmmt) cc_final: 0.8571 (mmtp) REVERT: F 242 ASN cc_start: 0.8645 (m-40) cc_final: 0.8430 (m110) REVERT: F 245 ILE cc_start: 0.8406 (mm) cc_final: 0.8121 (mt) REVERT: F 250 HIS cc_start: 0.8774 (m-70) cc_final: 0.8331 (m-70) REVERT: F 253 ASP cc_start: 0.8404 (t0) cc_final: 0.7998 (t0) REVERT: F 258 GLU cc_start: 0.8663 (tm-30) cc_final: 0.8407 (tm-30) REVERT: F 262 LYS cc_start: 0.9172 (tmmt) cc_final: 0.8969 (tmtt) REVERT: F 265 GLU cc_start: 0.8535 (tt0) cc_final: 0.8092 (tt0) REVERT: F 269 ILE cc_start: 0.8854 (mt) cc_final: 0.8582 (mt) REVERT: F 274 LYS cc_start: 0.8331 (pttm) cc_final: 0.7954 (ptpp) REVERT: F 286 HIS cc_start: 0.8124 (t-90) cc_final: 0.7521 (t-170) REVERT: F 288 LEU cc_start: 0.8869 (mt) cc_final: 0.8576 (mt) REVERT: F 292 LYS cc_start: 0.8653 (ptpt) cc_final: 0.8158 (mmtt) REVERT: F 295 ASP cc_start: 0.8915 (t0) cc_final: 0.8194 (t0) REVERT: F 298 CYS cc_start: 0.8870 (t) cc_final: 0.8526 (t) REVERT: F 299 MET cc_start: 0.9004 (mmp) cc_final: 0.8536 (mmm) REVERT: F 302 LEU cc_start: 0.9150 (mt) cc_final: 0.8011 (mt) REVERT: F 303 PHE cc_start: 0.8853 (m-10) cc_final: 0.8216 (m-80) REVERT: F 305 ARG cc_start: 0.8666 (mtm-85) cc_final: 0.8295 (mtm-85) REVERT: F 310 LEU cc_start: 0.9236 (mp) cc_final: 0.9010 (mm) REVERT: F 313 MET cc_start: 0.9151 (ptt) cc_final: 0.8663 (ptt) REVERT: F 314 CYS cc_start: 0.8767 (p) cc_final: 0.7372 (p) REVERT: F 317 MET cc_start: 0.8638 (ppp) cc_final: 0.8304 (ppp) REVERT: F 320 TYR cc_start: 0.8512 (t80) cc_final: 0.8236 (t80) REVERT: F 326 LYS cc_start: 0.9168 (mptt) cc_final: 0.8479 (mmtm) REVERT: F 337 ASN cc_start: 0.8396 (t0) cc_final: 0.8049 (t0) REVERT: F 340 ASP cc_start: 0.8457 (m-30) cc_final: 0.7995 (m-30) REVERT: F 342 ILE cc_start: 0.9378 (tt) cc_final: 0.9098 (pt) REVERT: F 349 LYS cc_start: 0.9241 (pptt) cc_final: 0.8699 (pptt) REVERT: F 351 ARG cc_start: 0.8770 (ptm-80) cc_final: 0.8031 (ptt180) REVERT: F 354 ARG cc_start: 0.8871 (ptp-170) cc_final: 0.8370 (ptt-90) REVERT: F 361 ASN cc_start: 0.8457 (m-40) cc_final: 0.8228 (m-40) REVERT: F 363 ASP cc_start: 0.8815 (t70) cc_final: 0.7499 (t70) REVERT: F 366 PHE cc_start: 0.8890 (m-80) cc_final: 0.7855 (m-80) REVERT: F 367 LYS cc_start: 0.9276 (ptmm) cc_final: 0.8979 (pptt) REVERT: F 374 PHE cc_start: 0.8613 (m-10) cc_final: 0.8347 (m-80) REVERT: F 376 TYR cc_start: 0.7714 (t80) cc_final: 0.7463 (t80) REVERT: F 394 ASP cc_start: 0.8994 (t0) cc_final: 0.8565 (m-30) REVERT: F 409 GLU cc_start: 0.8344 (tm-30) cc_final: 0.7934 (tm-30) REVERT: F 413 ASP cc_start: 0.8600 (m-30) cc_final: 0.7836 (m-30) REVERT: F 416 MET cc_start: 0.8342 (ppp) cc_final: 0.7965 (ppp) REVERT: F 433 LYS cc_start: 0.9245 (pttt) cc_final: 0.8827 (pttm) REVERT: F 440 LEU cc_start: 0.8812 (mt) cc_final: 0.8222 (pp) REVERT: F 450 SER cc_start: 0.8808 (t) cc_final: 0.8347 (p) REVERT: F 453 ASN cc_start: 0.9088 (m110) cc_final: 0.8846 (m110) REVERT: F 454 MET cc_start: 0.8711 (ptt) cc_final: 0.8425 (ptt) REVERT: F 461 GLU cc_start: 0.7324 (tp30) cc_final: 0.6836 (tp30) REVERT: F 473 MET cc_start: 0.7834 (mmm) cc_final: 0.7471 (mmm) REVERT: F 484 MET cc_start: 0.7906 (ttt) cc_final: 0.7461 (tpt) REVERT: F 539 TYR cc_start: 0.7052 (t80) cc_final: 0.6214 (t80) REVERT: F 554 MET cc_start: 0.6148 (ptp) cc_final: 0.5798 (ppp) REVERT: F 625 ARG cc_start: 0.9149 (mpp-170) cc_final: 0.8585 (mpp-170) REVERT: F 629 ARG cc_start: 0.8697 (ttm110) cc_final: 0.8285 (mtm-85) REVERT: F 685 ASP cc_start: 0.8708 (t0) cc_final: 0.8107 (t0) REVERT: F 690 GLU cc_start: 0.8762 (tm-30) cc_final: 0.8466 (pp20) REVERT: F 700 LYS cc_start: 0.9082 (mttt) cc_final: 0.8731 (mtpp) REVERT: F 735 LEU cc_start: 0.7690 (tp) cc_final: 0.7355 (tp) REVERT: D 22 PHE cc_start: 0.7079 (m-80) cc_final: 0.6854 (m-80) outliers start: 2 outliers final: 2 residues processed: 956 average time/residue: 0.4415 time to fit residues: 637.4085 Evaluate side-chains 869 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 867 time to evaluate : 2.898 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 285 optimal weight: 0.9990 chunk 240 optimal weight: 0.0060 chunk 248 optimal weight: 40.0000 chunk 305 optimal weight: 0.5980 chunk 75 optimal weight: 10.0000 chunk 78 optimal weight: 5.9990 chunk 60 optimal weight: 0.9980 chunk 149 optimal weight: 5.9990 chunk 40 optimal weight: 1.9990 chunk 311 optimal weight: 3.9990 chunk 173 optimal weight: 0.9990 overall best weight: 0.7200 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 57 GLN ** A 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 235 GLN ** A 306 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 316 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 358 ASN G 407 HIS G 488 ASN ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 67 HIS C 69 HIS C 87 ASN ** C 160 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 286 HIS ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 664 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 174 HIS ** B 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 87 ASN ** F 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 228 ASN F 435 HIS F 543 HIS ** F 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 701 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4452 r_free = 0.4452 target = 0.185681 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3937 r_free = 0.3937 target = 0.143272 restraints weight = 76605.099| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.4004 r_free = 0.4004 target = 0.148388 restraints weight = 43395.982| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.4047 r_free = 0.4047 target = 0.151800 restraints weight = 28578.025| |-----------------------------------------------------------------------------| r_work (final): 0.3999 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6689 moved from start: 0.6234 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 29233 Z= 0.172 Angle : 0.728 10.500 39417 Z= 0.384 Chirality : 0.046 0.225 4306 Planarity : 0.005 0.083 5063 Dihedral : 5.110 82.237 3863 Min Nonbonded Distance : 2.364 Molprobity Statistics. All-atom Clashscore : 18.03 Ramachandran Plot: Outliers : 0.32 % Allowed : 8.35 % Favored : 91.34 % Rotamer: Outliers : 0.03 % Allowed : 1.14 % Favored : 98.83 % 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: -1.52 (0.14), residues: 3475 helix: 0.15 (0.12), residues: 1637 sheet: -0.72 (0.28), residues: 352 loop : -2.46 (0.15), residues: 1486 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP A 201 HIS 0.009 0.001 HIS A 45 PHE 0.027 0.002 PHE B 139 TYR 0.031 0.002 TYR A 351 ARG 0.008 0.001 ARG C 90 Details of bonding type rmsd hydrogen bonds : bond 0.04142 ( 1434) hydrogen bonds : angle 5.13466 ( 4152) metal coordination : bond 0.00396 ( 22) metal coordination : angle 0.92725 ( 12) covalent geometry : bond 0.00348 (29211) covalent geometry : angle 0.72792 (39405) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 955 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 954 time to evaluate : 3.088 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 28 ASN cc_start: 0.7900 (t0) cc_final: 0.7273 (m-40) REVERT: E 30 VAL cc_start: 0.7816 (t) cc_final: 0.7229 (p) REVERT: A 12 GLU cc_start: 0.8298 (mp0) cc_final: 0.7891 (pm20) REVERT: A 19 GLU cc_start: 0.7986 (pp20) cc_final: 0.7679 (pp20) REVERT: A 20 GLN cc_start: 0.8805 (tp40) cc_final: 0.7946 (tp-100) REVERT: A 22 LYS cc_start: 0.8674 (tppt) cc_final: 0.8075 (tppt) REVERT: A 24 PHE cc_start: 0.8478 (m-10) cc_final: 0.7905 (m-80) REVERT: A 27 GLN cc_start: 0.7923 (mm110) cc_final: 0.7601 (mm110) REVERT: A 30 PHE cc_start: 0.8466 (m-80) cc_final: 0.7968 (m-10) REVERT: A 33 ILE cc_start: 0.8204 (tp) cc_final: 0.7945 (tp) REVERT: A 37 VAL cc_start: 0.7432 (m) cc_final: 0.6966 (p) REVERT: A 45 HIS cc_start: 0.7260 (m90) cc_final: 0.6917 (m-70) REVERT: A 47 MET cc_start: 0.7790 (mmp) cc_final: 0.7419 (mmp) REVERT: A 59 MET cc_start: 0.7888 (mmt) cc_final: 0.7686 (mmt) REVERT: A 61 MET cc_start: 0.8322 (mmm) cc_final: 0.8060 (mmm) REVERT: A 88 TYR cc_start: 0.8774 (t80) cc_final: 0.8562 (t80) REVERT: A 91 THR cc_start: 0.7943 (p) cc_final: 0.7601 (t) REVERT: A 93 ASN cc_start: 0.8119 (p0) cc_final: 0.7676 (p0) REVERT: A 96 MET cc_start: 0.7692 (pmm) cc_final: 0.7421 (pmm) REVERT: A 105 TYR cc_start: 0.8327 (t80) cc_final: 0.7569 (t80) REVERT: A 114 GLU cc_start: 0.7747 (mm-30) cc_final: 0.7483 (mm-30) REVERT: A 117 LEU cc_start: 0.8628 (mt) cc_final: 0.8152 (tt) REVERT: A 120 CYS cc_start: 0.8702 (m) cc_final: 0.8207 (p) REVERT: A 121 ARG cc_start: 0.8517 (ttm170) cc_final: 0.7952 (mtp-110) REVERT: A 127 LYS cc_start: 0.9052 (mmpt) cc_final: 0.8770 (mmpt) REVERT: A 136 LEU cc_start: 0.8492 (mt) cc_final: 0.8283 (mt) REVERT: A 146 GLU cc_start: 0.7322 (pm20) cc_final: 0.6818 (pm20) REVERT: A 148 LEU cc_start: 0.8122 (tp) cc_final: 0.7869 (tp) REVERT: A 150 GLN cc_start: 0.8669 (mm110) cc_final: 0.8298 (mm-40) REVERT: A 155 MET cc_start: 0.7985 (tpp) cc_final: 0.7439 (tpp) REVERT: A 157 GLU cc_start: 0.8124 (mm-30) cc_final: 0.7477 (mm-30) REVERT: A 159 LYS cc_start: 0.9209 (mttt) cc_final: 0.8849 (mttt) REVERT: A 160 PHE cc_start: 0.8765 (t80) cc_final: 0.8072 (t80) REVERT: A 169 PHE cc_start: 0.8735 (t80) cc_final: 0.8333 (t80) REVERT: A 170 MET cc_start: 0.8798 (ptp) cc_final: 0.8562 (mpp) REVERT: A 173 SER cc_start: 0.8403 (t) cc_final: 0.7875 (p) REVERT: A 176 LEU cc_start: 0.9089 (mt) cc_final: 0.8823 (mt) REVERT: A 190 LYS cc_start: 0.7238 (mtpt) cc_final: 0.7014 (mtpt) REVERT: A 203 GLU cc_start: 0.8672 (mt-10) cc_final: 0.8232 (mt-10) REVERT: A 205 ASN cc_start: 0.8308 (t0) cc_final: 0.8048 (t0) REVERT: A 211 GLN cc_start: 0.8333 (pm20) cc_final: 0.7771 (pm20) REVERT: A 212 TYR cc_start: 0.8103 (m-10) cc_final: 0.7519 (m-80) REVERT: A 253 MET cc_start: 0.4163 (ptm) cc_final: 0.3712 (ppp) REVERT: A 258 LYS cc_start: 0.8784 (tppt) cc_final: 0.8480 (tppt) REVERT: A 268 MET cc_start: 0.6456 (ttt) cc_final: 0.6168 (ttt) REVERT: A 294 LYS cc_start: 0.8533 (mmtp) cc_final: 0.7981 (tptt) REVERT: A 296 TYR cc_start: 0.7698 (m-80) cc_final: 0.6828 (m-80) REVERT: A 298 LEU cc_start: 0.8563 (mt) cc_final: 0.8232 (mt) REVERT: A 306 HIS cc_start: 0.7975 (p-80) cc_final: 0.7738 (p-80) REVERT: A 350 PHE cc_start: 0.8278 (t80) cc_final: 0.7494 (t80) REVERT: A 363 LYS cc_start: 0.9246 (mmtt) cc_final: 0.8792 (mptt) REVERT: A 378 CYS cc_start: 0.8673 (t) cc_final: 0.8415 (t) REVERT: A 430 CYS cc_start: 0.7999 (m) cc_final: 0.7706 (m) REVERT: A 434 MET cc_start: 0.6345 (mtm) cc_final: 0.5741 (mtm) REVERT: A 443 PHE cc_start: 0.8323 (t80) cc_final: 0.8058 (t80) REVERT: A 452 MET cc_start: 0.4804 (ptm) cc_final: 0.3653 (ppp) REVERT: A 514 ASN cc_start: 0.8747 (m-40) cc_final: 0.8301 (t0) REVERT: A 573 TRP cc_start: 0.7122 (p90) cc_final: 0.5026 (p90) REVERT: A 587 TYR cc_start: 0.7895 (m-80) cc_final: 0.7273 (m-80) REVERT: G 340 ARG cc_start: 0.3802 (pmt170) cc_final: 0.3058 (ptt-90) REVERT: G 479 MET cc_start: 0.8136 (tpp) cc_final: 0.7527 (tpp) REVERT: G 487 PHE cc_start: 0.9020 (m-80) cc_final: 0.8429 (m-80) REVERT: G 494 PHE cc_start: 0.8734 (m-10) cc_final: 0.8439 (m-10) REVERT: G 495 GLU cc_start: 0.8981 (pt0) cc_final: 0.8340 (pp20) REVERT: G 496 GLU cc_start: 0.8461 (pm20) cc_final: 0.7474 (pm20) REVERT: G 525 MET cc_start: 0.7958 (mmm) cc_final: 0.7349 (mmm) REVERT: G 532 LYS cc_start: 0.8868 (mmmt) cc_final: 0.8397 (mmmt) REVERT: G 546 GLU cc_start: 0.7980 (mm-30) cc_final: 0.7723 (mt-10) REVERT: C 26 ASP cc_start: 0.8828 (t0) cc_final: 0.8383 (t0) REVERT: C 28 LYS cc_start: 0.9040 (tptp) cc_final: 0.8599 (tppt) REVERT: C 30 VAL cc_start: 0.9003 (t) cc_final: 0.8799 (t) REVERT: C 33 ILE cc_start: 0.8818 (mt) cc_final: 0.8443 (mm) REVERT: C 39 ASN cc_start: 0.8772 (m-40) cc_final: 0.8355 (t0) REVERT: C 41 ILE cc_start: 0.8625 (pt) cc_final: 0.8376 (tp) REVERT: C 47 LYS cc_start: 0.8714 (mppt) cc_final: 0.8472 (mmtm) REVERT: C 48 ASN cc_start: 0.8606 (t0) cc_final: 0.8323 (t0) REVERT: C 54 PHE cc_start: 0.7943 (m-10) cc_final: 0.7436 (m-10) REVERT: C 55 GLU cc_start: 0.8480 (mp0) cc_final: 0.7955 (mp0) REVERT: C 56 GLU cc_start: 0.8661 (mt-10) cc_final: 0.8047 (pt0) REVERT: C 58 TYR cc_start: 0.8727 (t80) cc_final: 0.7754 (t80) REVERT: C 59 ARG cc_start: 0.8451 (ttp80) cc_final: 0.7973 (ttp-110) REVERT: C 60 ASN cc_start: 0.8567 (m110) cc_final: 0.8180 (m110) REVERT: C 63 THR cc_start: 0.8223 (p) cc_final: 0.7090 (p) REVERT: C 64 MET cc_start: 0.8491 (mtp) cc_final: 0.7697 (mtp) REVERT: C 67 HIS cc_start: 0.8172 (m-70) cc_final: 0.7383 (m-70) REVERT: C 68 LYS cc_start: 0.9125 (mmmt) cc_final: 0.8841 (mmtm) REVERT: C 69 HIS cc_start: 0.7967 (m90) cc_final: 0.7719 (m90) REVERT: C 71 GLU cc_start: 0.8312 (pm20) cc_final: 0.7999 (pm20) REVERT: C 73 LEU cc_start: 0.8587 (tp) cc_final: 0.8307 (tp) REVERT: C 78 ARG cc_start: 0.9059 (ttm110) cc_final: 0.8606 (mtp-110) REVERT: C 83 GLU cc_start: 0.8615 (tp30) cc_final: 0.8051 (tp30) REVERT: C 87 ASN cc_start: 0.8770 (m-40) cc_final: 0.8267 (m-40) REVERT: C 88 LYS cc_start: 0.8913 (mptt) cc_final: 0.8580 (mppt) REVERT: C 101 PHE cc_start: 0.8628 (t80) cc_final: 0.8274 (t80) REVERT: C 113 GLN cc_start: 0.8730 (tt0) cc_final: 0.8421 (mt0) REVERT: C 116 MET cc_start: 0.8190 (ptm) cc_final: 0.7601 (ptm) REVERT: C 124 MET cc_start: 0.7427 (ppp) cc_final: 0.6706 (tmm) REVERT: C 125 TYR cc_start: 0.7755 (t80) cc_final: 0.7383 (t80) REVERT: C 128 ARG cc_start: 0.8497 (mmt90) cc_final: 0.7805 (tpp80) REVERT: C 133 GLN cc_start: 0.9164 (tt0) cc_final: 0.8389 (tp40) REVERT: C 145 ILE cc_start: 0.8357 (tt) cc_final: 0.7919 (tt) REVERT: C 148 ARG cc_start: 0.8373 (ptt90) cc_final: 0.8103 (ptt180) REVERT: C 149 ASP cc_start: 0.8395 (m-30) cc_final: 0.8174 (m-30) REVERT: C 150 GLN cc_start: 0.8203 (tm-30) cc_final: 0.7391 (tm-30) REVERT: C 154 TYR cc_start: 0.8416 (t80) cc_final: 0.7806 (t80) REVERT: C 158 ARG cc_start: 0.8656 (tpt-90) cc_final: 0.8072 (tpt-90) REVERT: C 159 ASP cc_start: 0.8553 (p0) cc_final: 0.8130 (p0) REVERT: C 162 ARG cc_start: 0.9144 (ptm160) cc_final: 0.8351 (ttp80) REVERT: C 166 LEU cc_start: 0.8826 (mt) cc_final: 0.8276 (pp) REVERT: C 167 ASP cc_start: 0.8442 (t70) cc_final: 0.7003 (m-30) REVERT: C 168 MET cc_start: 0.8989 (ptp) cc_final: 0.8558 (ptp) REVERT: C 171 ARG cc_start: 0.9132 (ptm160) cc_final: 0.8873 (ptt-90) REVERT: C 172 GLU cc_start: 0.8281 (tp30) cc_final: 0.7782 (tp30) REVERT: C 188 GLN cc_start: 0.8504 (pt0) cc_final: 0.8203 (pt0) REVERT: C 189 MET cc_start: 0.8550 (ptm) cc_final: 0.8018 (ptm) REVERT: C 191 MET cc_start: 0.8495 (ppp) cc_final: 0.7974 (ppp) REVERT: C 192 ILE cc_start: 0.8654 (mt) cc_final: 0.8421 (mt) REVERT: C 198 ARG cc_start: 0.8293 (ptm160) cc_final: 0.6040 (ptp-170) REVERT: C 202 GLU cc_start: 0.9002 (mm-30) cc_final: 0.7654 (mm-30) REVERT: C 204 ASP cc_start: 0.7901 (p0) cc_final: 0.7338 (p0) REVERT: C 205 PHE cc_start: 0.8438 (t80) cc_final: 0.7007 (t80) REVERT: C 206 GLU cc_start: 0.8546 (mm-30) cc_final: 0.7039 (mm-30) REVERT: C 212 MET cc_start: 0.8713 (ppp) cc_final: 0.8339 (ppp) REVERT: C 216 PHE cc_start: 0.8774 (t80) cc_final: 0.8455 (t80) REVERT: C 217 PHE cc_start: 0.8536 (m-10) cc_final: 0.7772 (m-80) REVERT: C 220 GLU cc_start: 0.8821 (pt0) cc_final: 0.8339 (pp20) REVERT: C 224 PHE cc_start: 0.8410 (m-10) cc_final: 0.8062 (m-10) REVERT: C 238 GLU cc_start: 0.8813 (tp30) cc_final: 0.8486 (tp30) REVERT: C 241 ILE cc_start: 0.9111 (mm) cc_final: 0.8860 (mm) REVERT: C 243 GLU cc_start: 0.8582 (mt-10) cc_final: 0.8173 (mt-10) REVERT: C 244 GLU cc_start: 0.8780 (mm-30) cc_final: 0.8486 (tp30) REVERT: C 246 GLU cc_start: 0.8865 (tm-30) cc_final: 0.8242 (tm-30) REVERT: C 250 HIS cc_start: 0.9035 (m90) cc_final: 0.8626 (m90) REVERT: C 253 ASP cc_start: 0.9081 (t70) cc_final: 0.8762 (t70) REVERT: C 254 LYS cc_start: 0.8756 (tptp) cc_final: 0.8332 (tptp) REVERT: C 255 SER cc_start: 0.8550 (m) cc_final: 0.7739 (t) REVERT: C 257 GLU cc_start: 0.8320 (tm-30) cc_final: 0.7990 (tm-30) REVERT: C 258 GLU cc_start: 0.8699 (mp0) cc_final: 0.7887 (mp0) REVERT: C 262 LYS cc_start: 0.8830 (tmmt) cc_final: 0.8623 (mttt) REVERT: C 267 GLU cc_start: 0.7462 (tm-30) cc_final: 0.7242 (tm-30) REVERT: C 271 LYS cc_start: 0.9017 (tmtt) cc_final: 0.8738 (tmtt) REVERT: C 272 HIS cc_start: 0.8956 (m-70) cc_final: 0.8203 (m-70) REVERT: C 274 LYS cc_start: 0.8963 (tptt) cc_final: 0.8421 (tptt) REVERT: C 286 HIS cc_start: 0.8486 (t-90) cc_final: 0.7859 (t-170) REVERT: C 288 LEU cc_start: 0.9153 (mt) cc_final: 0.8924 (mt) REVERT: C 289 LYS cc_start: 0.9376 (ptpt) cc_final: 0.9094 (pttm) REVERT: C 290 ASN cc_start: 0.8462 (m110) cc_final: 0.7853 (m-40) REVERT: C 295 ASP cc_start: 0.8526 (t0) cc_final: 0.7911 (t0) REVERT: C 298 CYS cc_start: 0.9340 (t) cc_final: 0.9049 (t) REVERT: C 299 MET cc_start: 0.9230 (mmp) cc_final: 0.8667 (mmm) REVERT: C 301 LYS cc_start: 0.8779 (pttm) cc_final: 0.8356 (pptt) REVERT: C 302 LEU cc_start: 0.9247 (mt) cc_final: 0.9029 (mt) REVERT: C 311 LYS cc_start: 0.8852 (mptt) cc_final: 0.8380 (tptt) REVERT: C 313 MET cc_start: 0.8957 (ptp) cc_final: 0.8169 (tmm) REVERT: C 317 MET cc_start: 0.8606 (ppp) cc_final: 0.8353 (ppp) REVERT: C 321 LEU cc_start: 0.8581 (tp) cc_final: 0.8138 (tp) REVERT: C 322 ARG cc_start: 0.8419 (mtm180) cc_final: 0.8205 (ptp-170) REVERT: C 340 ASP cc_start: 0.8210 (m-30) cc_final: 0.7969 (m-30) REVERT: C 349 LYS cc_start: 0.9429 (pptt) cc_final: 0.9116 (pptt) REVERT: C 351 ARG cc_start: 0.9087 (ptm-80) cc_final: 0.8108 (ptt-90) REVERT: C 354 ARG cc_start: 0.9249 (ptt90) cc_final: 0.8834 (ptt-90) REVERT: C 355 PHE cc_start: 0.9233 (m-10) cc_final: 0.8814 (m-10) REVERT: C 361 ASN cc_start: 0.8891 (m-40) cc_final: 0.8497 (p0) REVERT: C 363 ASP cc_start: 0.8402 (t70) cc_final: 0.7289 (p0) REVERT: C 365 LEU cc_start: 0.9245 (tp) cc_final: 0.8868 (tp) REVERT: C 367 LYS cc_start: 0.8783 (ttpp) cc_final: 0.8444 (ttpp) REVERT: C 370 ILE cc_start: 0.9277 (pt) cc_final: 0.8747 (pt) REVERT: C 374 PHE cc_start: 0.8710 (m-10) cc_final: 0.8365 (m-80) REVERT: C 378 LEU cc_start: 0.9023 (mt) cc_final: 0.8782 (mt) REVERT: C 381 ASN cc_start: 0.7372 (t0) cc_final: 0.7135 (t0) REVERT: C 390 LEU cc_start: 0.8642 (mt) cc_final: 0.8190 (mt) REVERT: C 391 PHE cc_start: 0.8841 (t80) cc_final: 0.8168 (t80) REVERT: C 411 ILE cc_start: 0.8734 (tt) cc_final: 0.8446 (pt) REVERT: C 413 ASP cc_start: 0.8182 (m-30) cc_final: 0.7511 (m-30) REVERT: C 416 MET cc_start: 0.8268 (ppp) cc_final: 0.7745 (ppp) REVERT: C 420 ARG cc_start: 0.8831 (mtp-110) cc_final: 0.8144 (ttm110) REVERT: C 434 GLN cc_start: 0.8876 (mt0) cc_final: 0.8419 (mt0) REVERT: C 484 MET cc_start: 0.6017 (ttt) cc_final: 0.5638 (ttt) REVERT: C 603 MET cc_start: 0.8571 (mmp) cc_final: 0.7847 (ptm) REVERT: C 625 ARG cc_start: 0.8530 (mtp180) cc_final: 0.8278 (tpt90) REVERT: C 659 PHE cc_start: 0.7785 (m-10) cc_final: 0.7526 (m-10) REVERT: C 694 LYS cc_start: 0.9245 (ptpt) cc_final: 0.8973 (pttp) REVERT: C 700 LYS cc_start: 0.9140 (ptmt) cc_final: 0.8658 (ptmm) REVERT: C 734 PHE cc_start: 0.8306 (p90) cc_final: 0.6845 (p90) REVERT: B 12 GLU cc_start: 0.8193 (mp0) cc_final: 0.7909 (mp0) REVERT: B 13 TYR cc_start: 0.8598 (t80) cc_final: 0.8347 (t80) REVERT: B 20 GLN cc_start: 0.8844 (tp40) cc_final: 0.7895 (tp40) REVERT: B 22 LYS cc_start: 0.8783 (tppt) cc_final: 0.7983 (tppt) REVERT: B 24 PHE cc_start: 0.8764 (m-10) cc_final: 0.8149 (m-80) REVERT: B 26 GLU cc_start: 0.8368 (mt-10) cc_final: 0.7839 (mt-10) REVERT: B 27 GLN cc_start: 0.8241 (mm110) cc_final: 0.7759 (mm110) REVERT: B 30 PHE cc_start: 0.8179 (m-80) cc_final: 0.7800 (m-10) REVERT: B 42 PHE cc_start: 0.7654 (m-80) cc_final: 0.7113 (m-80) REVERT: B 45 HIS cc_start: 0.7127 (m170) cc_final: 0.6670 (m-70) REVERT: B 46 LYS cc_start: 0.7782 (pttt) cc_final: 0.7486 (pttt) REVERT: B 49 LEU cc_start: 0.8034 (mt) cc_final: 0.7647 (mt) REVERT: B 69 GLN cc_start: 0.8067 (tp40) cc_final: 0.7386 (tp40) REVERT: B 71 HIS cc_start: 0.8701 (m-70) cc_final: 0.8319 (m-70) REVERT: B 73 HIS cc_start: 0.7717 (m-70) cc_final: 0.7390 (m-70) REVERT: B 74 LEU cc_start: 0.8756 (mp) cc_final: 0.8508 (mm) REVERT: B 75 ARG cc_start: 0.8370 (mmt90) cc_final: 0.7690 (mmt90) REVERT: B 76 ASN cc_start: 0.8540 (m110) cc_final: 0.7974 (m-40) REVERT: B 83 GLN cc_start: 0.8427 (tp40) cc_final: 0.7874 (tp40) REVERT: B 96 MET cc_start: 0.7647 (pmm) cc_final: 0.7110 (pmm) REVERT: B 103 GLN cc_start: 0.8161 (tp40) cc_final: 0.7346 (tp40) REVERT: B 104 LEU cc_start: 0.8710 (tp) cc_final: 0.8164 (tp) REVERT: B 106 GLU cc_start: 0.7959 (tt0) cc_final: 0.7721 (tt0) REVERT: B 107 THR cc_start: 0.8801 (m) cc_final: 0.8309 (p) REVERT: B 114 GLU cc_start: 0.7709 (mp0) cc_final: 0.7426 (mp0) REVERT: B 117 LEU cc_start: 0.8679 (mt) cc_final: 0.8207 (tp) REVERT: B 118 GLN cc_start: 0.8431 (tm-30) cc_final: 0.8027 (tm-30) REVERT: B 121 ARG cc_start: 0.7828 (ttm170) cc_final: 0.7247 (ttp-110) REVERT: B 124 LEU cc_start: 0.8221 (mt) cc_final: 0.7686 (mt) REVERT: B 127 LYS cc_start: 0.9065 (mmtt) cc_final: 0.8732 (mmtt) REVERT: B 129 ASN cc_start: 0.8534 (p0) cc_final: 0.8216 (p0) REVERT: B 132 ASN cc_start: 0.8058 (p0) cc_final: 0.7405 (p0) REVERT: B 135 ARG cc_start: 0.8294 (ttp-110) cc_final: 0.7955 (ttp-110) REVERT: B 136 LEU cc_start: 0.8429 (mp) cc_final: 0.7992 (mp) REVERT: B 141 ASP cc_start: 0.8706 (t0) cc_final: 0.8341 (t0) REVERT: B 146 GLU cc_start: 0.7734 (pm20) cc_final: 0.7141 (pm20) REVERT: B 149 LYS cc_start: 0.8558 (tttt) cc_final: 0.7970 (tttt) REVERT: B 150 GLN cc_start: 0.8803 (mm110) cc_final: 0.8295 (mm-40) REVERT: B 153 LYS cc_start: 0.8929 (tttt) cc_final: 0.8332 (tptt) REVERT: B 155 MET cc_start: 0.8310 (tpp) cc_final: 0.7852 (tpp) REVERT: B 160 PHE cc_start: 0.7931 (t80) cc_final: 0.7689 (t80) REVERT: B 164 TYR cc_start: 0.8246 (p90) cc_final: 0.7939 (p90) REVERT: B 166 GLN cc_start: 0.7920 (mp10) cc_final: 0.7582 (mp10) REVERT: B 169 PHE cc_start: 0.8783 (t80) cc_final: 0.8229 (t80) REVERT: B 170 MET cc_start: 0.8371 (mpp) cc_final: 0.8080 (mpp) REVERT: B 171 GLN cc_start: 0.9033 (pt0) cc_final: 0.8627 (pp30) REVERT: B 180 ILE cc_start: 0.8507 (mm) cc_final: 0.8223 (mm) REVERT: B 184 ASP cc_start: 0.7683 (p0) cc_final: 0.7260 (m-30) REVERT: B 195 ARG cc_start: 0.8712 (ttp-170) cc_final: 0.7902 (ttp80) REVERT: B 212 TYR cc_start: 0.8232 (m-10) cc_final: 0.7977 (m-80) REVERT: B 256 PHE cc_start: 0.7554 (t80) cc_final: 0.7090 (t80) REVERT: B 258 LYS cc_start: 0.7829 (tppt) cc_final: 0.7095 (tppt) REVERT: B 260 ARG cc_start: 0.4243 (mpt180) cc_final: 0.3540 (mmt180) REVERT: B 291 GLN cc_start: 0.8524 (mp10) cc_final: 0.8130 (mp10) REVERT: B 306 HIS cc_start: 0.8369 (m-70) cc_final: 0.8075 (m90) REVERT: B 348 ASN cc_start: 0.8488 (p0) cc_final: 0.8275 (p0) REVERT: B 352 TRP cc_start: 0.8592 (t60) cc_final: 0.8184 (t60) REVERT: B 353 PHE cc_start: 0.8678 (t80) cc_final: 0.7926 (t80) REVERT: B 357 GLN cc_start: 0.8203 (mp10) cc_final: 0.7826 (mp10) REVERT: B 361 PHE cc_start: 0.8097 (m-10) cc_final: 0.7568 (m-10) REVERT: B 366 MET cc_start: 0.8759 (mtm) cc_final: 0.8302 (mtm) REVERT: B 368 PHE cc_start: 0.8464 (m-80) cc_final: 0.7893 (m-80) REVERT: B 372 LYS cc_start: 0.8706 (mmtm) cc_final: 0.8419 (mmtt) REVERT: B 375 LEU cc_start: 0.8357 (mt) cc_final: 0.7917 (mt) REVERT: B 408 GLU cc_start: 0.7815 (pm20) cc_final: 0.7094 (pm20) REVERT: B 434 MET cc_start: 0.6077 (mtm) cc_final: 0.5735 (mtm) REVERT: B 452 MET cc_start: 0.7153 (ppp) cc_final: 0.6479 (ppp) REVERT: B 537 PHE cc_start: 0.8723 (t80) cc_final: 0.8427 (t80) REVERT: B 538 MET cc_start: 0.7893 (mpp) cc_final: 0.7577 (mpp) REVERT: B 573 TRP cc_start: 0.7369 (p90) cc_final: 0.6262 (p90) REVERT: B 580 ARG cc_start: 0.6387 (mtm110) cc_final: 0.5948 (mtm-85) REVERT: H 425 LEU cc_start: 0.5048 (tt) cc_final: 0.4796 (mt) REVERT: H 476 GLU cc_start: 0.8477 (mt-10) cc_final: 0.8207 (mm-30) REVERT: H 480 LYS cc_start: 0.9184 (mttp) cc_final: 0.8696 (tppt) REVERT: H 484 ILE cc_start: 0.8978 (tp) cc_final: 0.8372 (tp) REVERT: H 485 GLU cc_start: 0.8360 (tm-30) cc_final: 0.8158 (tm-30) REVERT: H 487 PHE cc_start: 0.9085 (m-10) cc_final: 0.8217 (m-10) REVERT: H 493 ILE cc_start: 0.8515 (tp) cc_final: 0.8313 (tp) REVERT: H 532 LYS cc_start: 0.9063 (mmmt) cc_final: 0.8732 (mtpt) REVERT: H 537 GLU cc_start: 0.8669 (pt0) cc_final: 0.7762 (tm-30) REVERT: H 551 LYS cc_start: 0.8521 (pptt) cc_final: 0.8078 (pttp) REVERT: H 552 GLN cc_start: 0.9067 (mp10) cc_final: 0.8824 (mp10) REVERT: H 584 LEU cc_start: -0.0562 (tp) cc_final: -0.1264 (mt) REVERT: F 38 LYS cc_start: 0.8068 (mtmt) cc_final: 0.7340 (mtmm) REVERT: F 39 ASN cc_start: 0.8252 (m110) cc_final: 0.7925 (m110) REVERT: F 45 GLN cc_start: 0.8703 (mm-40) cc_final: 0.8195 (mm-40) REVERT: F 46 ARG cc_start: 0.8481 (mtt180) cc_final: 0.7920 (mtt90) REVERT: F 47 LYS cc_start: 0.8819 (mmmt) cc_final: 0.8455 (tptp) REVERT: F 55 GLU cc_start: 0.8560 (mp0) cc_final: 0.8250 (mp0) REVERT: F 56 GLU cc_start: 0.8272 (pt0) cc_final: 0.7542 (pp20) REVERT: F 57 LEU cc_start: 0.8791 (mt) cc_final: 0.7486 (mt) REVERT: F 59 ARG cc_start: 0.8646 (mtp180) cc_final: 0.7638 (mmm-85) REVERT: F 60 ASN cc_start: 0.8537 (m-40) cc_final: 0.8053 (m110) REVERT: F 64 MET cc_start: 0.8574 (mtt) cc_final: 0.8051 (mtt) REVERT: F 66 LEU cc_start: 0.8829 (mm) cc_final: 0.8618 (tt) REVERT: F 68 LYS cc_start: 0.8952 (mmpt) cc_final: 0.8721 (mmtt) REVERT: F 69 HIS cc_start: 0.8719 (m90) cc_final: 0.8097 (m90) REVERT: F 71 GLU cc_start: 0.8433 (pm20) cc_final: 0.8019 (pm20) REVERT: F 72 LYS cc_start: 0.8971 (pptt) cc_final: 0.7804 (ptpt) REVERT: F 73 LEU cc_start: 0.8753 (tt) cc_final: 0.8172 (tt) REVERT: F 79 GLU cc_start: 0.8642 (tm-30) cc_final: 0.8228 (tm-30) REVERT: F 80 VAL cc_start: 0.8962 (t) cc_final: 0.8700 (p) REVERT: F 111 ASP cc_start: 0.8460 (m-30) cc_final: 0.8172 (m-30) REVERT: F 112 HIS cc_start: 0.7723 (t70) cc_final: 0.6371 (t70) REVERT: F 116 MET cc_start: 0.7872 (ptm) cc_final: 0.7320 (ptm) REVERT: F 121 ASP cc_start: 0.8458 (m-30) cc_final: 0.8046 (m-30) REVERT: F 126 MET cc_start: 0.7902 (ttp) cc_final: 0.7315 (ttp) REVERT: F 128 ARG cc_start: 0.7747 (mmp80) cc_final: 0.7498 (tpp80) REVERT: F 132 GLN cc_start: 0.8236 (pm20) cc_final: 0.8021 (pm20) REVERT: F 133 GLN cc_start: 0.8885 (tt0) cc_final: 0.8610 (tt0) REVERT: F 154 TYR cc_start: 0.7554 (t80) cc_final: 0.6793 (t80) REVERT: F 162 ARG cc_start: 0.8855 (ptm160) cc_final: 0.8443 (ptm160) REVERT: F 163 GLN cc_start: 0.8647 (mm-40) cc_final: 0.8202 (pp30) REVERT: F 168 MET cc_start: 0.8444 (ptp) cc_final: 0.8069 (ptp) REVERT: F 171 ARG cc_start: 0.8659 (ptm160) cc_final: 0.8176 (ptm-80) REVERT: F 174 LYS cc_start: 0.9036 (mtmm) cc_final: 0.8730 (ptpt) REVERT: F 180 ARG cc_start: 0.8688 (ptp-110) cc_final: 0.8127 (mtp180) REVERT: F 189 MET cc_start: 0.8175 (ppp) cc_final: 0.7642 (ppp) REVERT: F 190 LEU cc_start: 0.8437 (mt) cc_final: 0.7853 (mt) REVERT: F 193 LEU cc_start: 0.8835 (mt) cc_final: 0.8293 (mt) REVERT: F 199 SER cc_start: 0.8601 (m) cc_final: 0.8195 (p) REVERT: F 202 GLU cc_start: 0.8299 (mm-30) cc_final: 0.7533 (tp30) REVERT: F 205 PHE cc_start: 0.8272 (t80) cc_final: 0.7831 (t80) REVERT: F 206 GLU cc_start: 0.7696 (mm-30) cc_final: 0.6888 (mm-30) REVERT: F 209 PHE cc_start: 0.8165 (t80) cc_final: 0.7594 (t80) REVERT: F 212 MET cc_start: 0.8723 (ppp) cc_final: 0.8510 (ppp) REVERT: F 216 PHE cc_start: 0.8550 (t80) cc_final: 0.8034 (t80) REVERT: F 219 MET cc_start: 0.8374 (mpp) cc_final: 0.8151 (mmt) REVERT: F 224 PHE cc_start: 0.8704 (m-10) cc_final: 0.8465 (m-10) REVERT: F 234 ILE cc_start: 0.8893 (pt) cc_final: 0.8639 (pt) REVERT: F 235 LYS cc_start: 0.8894 (mmmt) cc_final: 0.8420 (mmtp) REVERT: F 238 GLU cc_start: 0.8413 (tp30) cc_final: 0.7563 (tp30) REVERT: F 242 ASN cc_start: 0.8660 (m-40) cc_final: 0.8017 (m-40) REVERT: F 245 ILE cc_start: 0.8285 (mm) cc_final: 0.7914 (mt) REVERT: F 246 GLU cc_start: 0.8015 (pp20) cc_final: 0.7564 (pp20) REVERT: F 249 MET cc_start: 0.8668 (mtm) cc_final: 0.8245 (mtm) REVERT: F 250 HIS cc_start: 0.8711 (m-70) cc_final: 0.8077 (m-70) REVERT: F 259 PRO cc_start: 0.8945 (Cg_exo) cc_final: 0.8597 (Cg_endo) REVERT: F 265 GLU cc_start: 0.8384 (tt0) cc_final: 0.8100 (tt0) REVERT: F 273 MET cc_start: 0.7994 (mtm) cc_final: 0.7768 (mtp) REVERT: F 294 GLU cc_start: 0.8279 (pm20) cc_final: 0.7996 (pm20) REVERT: F 295 ASP cc_start: 0.8668 (t0) cc_final: 0.8229 (t0) REVERT: F 298 CYS cc_start: 0.8905 (t) cc_final: 0.8650 (t) REVERT: F 299 MET cc_start: 0.9071 (mmp) cc_final: 0.8613 (mmm) REVERT: F 302 LEU cc_start: 0.9148 (mt) cc_final: 0.7863 (mt) REVERT: F 303 PHE cc_start: 0.8750 (m-10) cc_final: 0.7972 (m-80) REVERT: F 305 ARG cc_start: 0.8564 (mtm-85) cc_final: 0.8179 (mtm-85) REVERT: F 310 LEU cc_start: 0.9127 (mp) cc_final: 0.8811 (mm) REVERT: F 313 MET cc_start: 0.9141 (ptt) cc_final: 0.8663 (ptt) REVERT: F 314 CYS cc_start: 0.8834 (p) cc_final: 0.7553 (p) REVERT: F 317 MET cc_start: 0.8662 (ppp) cc_final: 0.8263 (ppp) REVERT: F 320 TYR cc_start: 0.8753 (t80) cc_final: 0.8319 (t80) REVERT: F 323 GLU cc_start: 0.9048 (tm-30) cc_final: 0.8763 (tm-30) REVERT: F 326 LYS cc_start: 0.9083 (mptt) cc_final: 0.8400 (mmtm) REVERT: F 328 LEU cc_start: 0.9014 (tp) cc_final: 0.8707 (tp) REVERT: F 337 ASN cc_start: 0.8474 (t0) cc_final: 0.8204 (t0) REVERT: F 340 ASP cc_start: 0.8467 (m-30) cc_final: 0.8053 (m-30) REVERT: F 342 ILE cc_start: 0.9327 (tt) cc_final: 0.8872 (pt) REVERT: F 343 GLN cc_start: 0.9100 (mm-40) cc_final: 0.8441 (mm110) REVERT: F 351 ARG cc_start: 0.8783 (ptm-80) cc_final: 0.8052 (ptt180) REVERT: F 354 ARG cc_start: 0.8803 (ptp-170) cc_final: 0.8407 (ptt-90) REVERT: F 361 ASN cc_start: 0.8504 (m-40) cc_final: 0.7855 (p0) REVERT: F 363 ASP cc_start: 0.8736 (t70) cc_final: 0.7356 (t70) REVERT: F 366 PHE cc_start: 0.8927 (m-80) cc_final: 0.7942 (m-80) REVERT: F 367 LYS cc_start: 0.9233 (ptmm) cc_final: 0.8784 (ptpt) REVERT: F 374 PHE cc_start: 0.8412 (m-10) cc_final: 0.8091 (m-80) REVERT: F 376 TYR cc_start: 0.7556 (t80) cc_final: 0.7234 (t80) REVERT: F 409 GLU cc_start: 0.8380 (tm-30) cc_final: 0.7896 (tm-30) REVERT: F 413 ASP cc_start: 0.8543 (m-30) cc_final: 0.7704 (m-30) REVERT: F 416 MET cc_start: 0.8302 (ppp) cc_final: 0.7943 (ppp) REVERT: F 429 GLU cc_start: 0.8369 (pp20) cc_final: 0.8031 (pp20) REVERT: F 430 ARG cc_start: 0.8861 (tpt170) cc_final: 0.8639 (tpm170) REVERT: F 450 SER cc_start: 0.8780 (t) cc_final: 0.8070 (p) REVERT: F 453 ASN cc_start: 0.9183 (m110) cc_final: 0.8920 (m110) REVERT: F 454 MET cc_start: 0.8724 (ptt) cc_final: 0.8372 (ptp) REVERT: F 461 GLU cc_start: 0.7326 (tp30) cc_final: 0.6578 (tp30) REVERT: F 473 MET cc_start: 0.7975 (mmm) cc_final: 0.7191 (mmt) REVERT: F 477 MET cc_start: 0.7563 (tmm) cc_final: 0.6802 (mmt) REVERT: F 484 MET cc_start: 0.7948 (ttt) cc_final: 0.7656 (tpt) REVERT: F 535 PHE cc_start: 0.8998 (t80) cc_final: 0.8613 (t80) REVERT: F 539 TYR cc_start: 0.6816 (t80) cc_final: 0.6030 (t80) REVERT: F 554 MET cc_start: 0.5900 (ptp) cc_final: 0.5586 (ppp) REVERT: F 690 GLU cc_start: 0.8758 (tm-30) cc_final: 0.8488 (tm-30) REVERT: F 699 ARG cc_start: 0.8701 (mtp85) cc_final: 0.8094 (mtt180) REVERT: F 702 GLU cc_start: 0.8891 (mt-10) cc_final: 0.8544 (mt-10) REVERT: F 734 PHE cc_start: 0.8722 (p90) cc_final: 0.8478 (p90) REVERT: F 735 LEU cc_start: 0.7749 (tp) cc_final: 0.7464 (tp) REVERT: D 22 PHE cc_start: 0.6991 (m-80) cc_final: 0.6743 (m-80) outliers start: 1 outliers final: 0 residues processed: 955 average time/residue: 0.4406 time to fit residues: 635.1043 Evaluate side-chains 876 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 876 time to evaluate : 3.107 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 307 optimal weight: 2.9990 chunk 20 optimal weight: 1.9990 chunk 329 optimal weight: 2.9990 chunk 312 optimal weight: 4.9990 chunk 292 optimal weight: 0.6980 chunk 162 optimal weight: 5.9990 chunk 18 optimal weight: 0.4980 chunk 267 optimal weight: 2.9990 chunk 183 optimal weight: 0.7980 chunk 272 optimal weight: 0.9990 chunk 14 optimal weight: 0.0060 overall best weight: 0.5998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 48 HIS A 83 GLN ** A 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 160 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 552 HIS ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 664 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 28 GLN ** B 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 45 GLN F 228 ASN ** F 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 701 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4444 r_free = 0.4444 target = 0.181421 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3914 r_free = 0.3914 target = 0.138192 restraints weight = 77258.329| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3983 r_free = 0.3983 target = 0.143361 restraints weight = 44192.665| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.4028 r_free = 0.4028 target = 0.146927 restraints weight = 29079.808| |-----------------------------------------------------------------------------| r_work (final): 0.3982 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6687 moved from start: 0.6376 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 29233 Z= 0.158 Angle : 0.723 8.852 39417 Z= 0.382 Chirality : 0.046 0.226 4306 Planarity : 0.005 0.107 5063 Dihedral : 5.034 80.887 3863 Min Nonbonded Distance : 2.346 Molprobity Statistics. All-atom Clashscore : 16.62 Ramachandran Plot: Outliers : 0.32 % Allowed : 9.12 % Favored : 90.56 % Rotamer: Outliers : 0.03 % Allowed : 0.51 % Favored : 99.46 % 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: -1.41 (0.14), residues: 3475 helix: 0.27 (0.13), residues: 1643 sheet: -0.67 (0.28), residues: 337 loop : -2.43 (0.15), residues: 1495 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP F 34 HIS 0.012 0.001 HIS A 174 PHE 0.038 0.002 PHE B 256 TYR 0.025 0.002 TYR B 587 ARG 0.010 0.001 ARG F 364 Details of bonding type rmsd hydrogen bonds : bond 0.03970 ( 1434) hydrogen bonds : angle 5.06526 ( 4152) metal coordination : bond 0.00386 ( 22) metal coordination : angle 0.98229 ( 12) covalent geometry : bond 0.00327 (29211) covalent geometry : angle 0.72268 (39405) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 932 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 931 time to evaluate : 3.074 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 28 ASN cc_start: 0.7896 (t0) cc_final: 0.7243 (m-40) REVERT: E 30 VAL cc_start: 0.7782 (t) cc_final: 0.7213 (p) REVERT: A 12 GLU cc_start: 0.8310 (mp0) cc_final: 0.7874 (mp0) REVERT: A 22 LYS cc_start: 0.8524 (tppt) cc_final: 0.8063 (tppt) REVERT: A 30 PHE cc_start: 0.8497 (m-80) cc_final: 0.7536 (m-10) REVERT: A 33 ILE cc_start: 0.8239 (tp) cc_final: 0.7841 (tp) REVERT: A 37 VAL cc_start: 0.7539 (m) cc_final: 0.7114 (p) REVERT: A 46 LYS cc_start: 0.7535 (ttpp) cc_final: 0.6973 (mtpp) REVERT: A 47 MET cc_start: 0.7727 (mmp) cc_final: 0.7140 (mmp) REVERT: A 69 GLN cc_start: 0.8629 (pt0) cc_final: 0.8352 (pt0) REVERT: A 73 HIS cc_start: 0.7114 (t70) cc_final: 0.6787 (t-90) REVERT: A 76 ASN cc_start: 0.8492 (m110) cc_final: 0.8127 (m110) REVERT: A 91 THR cc_start: 0.7964 (p) cc_final: 0.7506 (t) REVERT: A 93 ASN cc_start: 0.8077 (p0) cc_final: 0.7656 (p0) REVERT: A 103 GLN cc_start: 0.8419 (pm20) cc_final: 0.8109 (pm20) REVERT: A 105 TYR cc_start: 0.8295 (t80) cc_final: 0.7720 (t80) REVERT: A 114 GLU cc_start: 0.7746 (mm-30) cc_final: 0.7448 (mm-30) REVERT: A 117 LEU cc_start: 0.8647 (mt) cc_final: 0.8181 (tt) REVERT: A 120 CYS cc_start: 0.8869 (m) cc_final: 0.8377 (p) REVERT: A 121 ARG cc_start: 0.8464 (ttm170) cc_final: 0.7728 (mtp-110) REVERT: A 124 LEU cc_start: 0.9149 (mt) cc_final: 0.8485 (pp) REVERT: A 127 LYS cc_start: 0.9015 (mmpt) cc_final: 0.8802 (mmtm) REVERT: A 133 CYS cc_start: 0.8339 (p) cc_final: 0.7695 (t) REVERT: A 134 VAL cc_start: 0.8414 (t) cc_final: 0.7994 (p) REVERT: A 136 LEU cc_start: 0.8480 (mt) cc_final: 0.8180 (mt) REVERT: A 139 PHE cc_start: 0.8421 (t80) cc_final: 0.8084 (t80) REVERT: A 145 CYS cc_start: 0.8053 (t) cc_final: 0.7103 (t) REVERT: A 146 GLU cc_start: 0.7577 (pm20) cc_final: 0.6535 (pm20) REVERT: A 149 LYS cc_start: 0.8402 (tmmt) cc_final: 0.8074 (ptmm) REVERT: A 150 GLN cc_start: 0.8671 (mm110) cc_final: 0.8184 (mm110) REVERT: A 153 LYS cc_start: 0.8945 (tttp) cc_final: 0.8534 (tppt) REVERT: A 156 VAL cc_start: 0.8363 (t) cc_final: 0.7937 (m) REVERT: A 157 GLU cc_start: 0.8118 (mm-30) cc_final: 0.7784 (mm-30) REVERT: A 159 LYS cc_start: 0.9171 (mttt) cc_final: 0.8677 (mmtm) REVERT: A 160 PHE cc_start: 0.8772 (t80) cc_final: 0.8286 (t80) REVERT: A 169 PHE cc_start: 0.8648 (t80) cc_final: 0.8256 (t80) REVERT: A 170 MET cc_start: 0.8789 (ptp) cc_final: 0.8550 (mpp) REVERT: A 199 MET cc_start: 0.8953 (mpp) cc_final: 0.8361 (mpp) REVERT: A 201 TRP cc_start: 0.8357 (t60) cc_final: 0.8131 (t60) REVERT: A 211 GLN cc_start: 0.7934 (pm20) cc_final: 0.7183 (pm20) REVERT: A 212 TYR cc_start: 0.8016 (m-10) cc_final: 0.7479 (m-80) REVERT: A 263 MET cc_start: 0.7726 (mpp) cc_final: 0.6753 (mpp) REVERT: A 268 MET cc_start: 0.6363 (ttt) cc_final: 0.5863 (ttt) REVERT: A 269 MET cc_start: 0.8629 (mtm) cc_final: 0.8396 (tmm) REVERT: A 296 TYR cc_start: 0.7665 (m-80) cc_final: 0.7173 (m-80) REVERT: A 298 LEU cc_start: 0.8564 (mt) cc_final: 0.8212 (mt) REVERT: A 306 HIS cc_start: 0.7996 (p-80) cc_final: 0.7693 (p-80) REVERT: A 350 PHE cc_start: 0.8247 (t80) cc_final: 0.7762 (t80) REVERT: A 351 TYR cc_start: 0.7793 (m-80) cc_final: 0.7482 (m-80) REVERT: A 363 LYS cc_start: 0.9233 (mmtt) cc_final: 0.8815 (mptt) REVERT: A 378 CYS cc_start: 0.8622 (t) cc_final: 0.8415 (t) REVERT: A 430 CYS cc_start: 0.8037 (m) cc_final: 0.7711 (m) REVERT: A 434 MET cc_start: 0.6360 (mtm) cc_final: 0.5797 (mtm) REVERT: A 442 TYR cc_start: 0.8313 (t80) cc_final: 0.8069 (t80) REVERT: A 443 PHE cc_start: 0.8180 (t80) cc_final: 0.7829 (t80) REVERT: A 452 MET cc_start: 0.4793 (ptm) cc_final: 0.3619 (ppp) REVERT: A 514 ASN cc_start: 0.8750 (m-40) cc_final: 0.8232 (t0) REVERT: A 573 TRP cc_start: 0.7142 (p90) cc_final: 0.5231 (p90) REVERT: A 587 TYR cc_start: 0.7719 (m-80) cc_final: 0.7395 (m-80) REVERT: G 479 MET cc_start: 0.8149 (tpp) cc_final: 0.7470 (tpp) REVERT: G 487 PHE cc_start: 0.9006 (m-80) cc_final: 0.8519 (m-80) REVERT: G 493 ILE cc_start: 0.8407 (pt) cc_final: 0.8170 (pt) REVERT: G 495 GLU cc_start: 0.8867 (pt0) cc_final: 0.8294 (pp20) REVERT: G 496 GLU cc_start: 0.8411 (pm20) cc_final: 0.7558 (pm20) REVERT: G 525 MET cc_start: 0.7970 (mmm) cc_final: 0.7438 (mmm) REVERT: G 532 LYS cc_start: 0.8866 (mmmt) cc_final: 0.8390 (mmmt) REVERT: G 538 ILE cc_start: 0.9052 (pt) cc_final: 0.8251 (pt) REVERT: G 546 GLU cc_start: 0.7876 (mm-30) cc_final: 0.7576 (mt-10) REVERT: C 28 LYS cc_start: 0.9010 (tptp) cc_final: 0.8684 (tppt) REVERT: C 33 ILE cc_start: 0.8805 (mt) cc_final: 0.8450 (mm) REVERT: C 38 LYS cc_start: 0.8582 (pttm) cc_final: 0.8167 (pttp) REVERT: C 39 ASN cc_start: 0.8672 (m-40) cc_final: 0.8366 (t0) REVERT: C 41 ILE cc_start: 0.8635 (pt) cc_final: 0.8177 (tp) REVERT: C 42 GLN cc_start: 0.8882 (mt0) cc_final: 0.8475 (mt0) REVERT: C 45 GLN cc_start: 0.8686 (mt0) cc_final: 0.8219 (mt0) REVERT: C 47 LYS cc_start: 0.8710 (mppt) cc_final: 0.8450 (mmtm) REVERT: C 48 ASN cc_start: 0.8510 (t0) cc_final: 0.8263 (t0) REVERT: C 53 SER cc_start: 0.7938 (p) cc_final: 0.7337 (p) REVERT: C 54 PHE cc_start: 0.7899 (m-10) cc_final: 0.7533 (m-10) REVERT: C 55 GLU cc_start: 0.8436 (mp0) cc_final: 0.8037 (mp0) REVERT: C 56 GLU cc_start: 0.8684 (mt-10) cc_final: 0.8245 (pt0) REVERT: C 58 TYR cc_start: 0.8766 (t80) cc_final: 0.7816 (t80) REVERT: C 59 ARG cc_start: 0.8396 (ttp80) cc_final: 0.8049 (ttp80) REVERT: C 60 ASN cc_start: 0.8572 (m110) cc_final: 0.8225 (m110) REVERT: C 63 THR cc_start: 0.8118 (p) cc_final: 0.6942 (p) REVERT: C 64 MET cc_start: 0.8431 (mtp) cc_final: 0.7704 (mtp) REVERT: C 67 HIS cc_start: 0.8218 (m-70) cc_final: 0.7365 (m-70) REVERT: C 68 LYS cc_start: 0.9071 (mmmt) cc_final: 0.8752 (mmtt) REVERT: C 69 HIS cc_start: 0.7932 (m90) cc_final: 0.7675 (m-70) REVERT: C 73 LEU cc_start: 0.8549 (tp) cc_final: 0.8262 (tp) REVERT: C 78 ARG cc_start: 0.8994 (ttm110) cc_final: 0.8529 (mtp-110) REVERT: C 83 GLU cc_start: 0.8559 (tp30) cc_final: 0.7733 (tp30) REVERT: C 87 ASN cc_start: 0.8756 (m-40) cc_final: 0.7810 (m-40) REVERT: C 88 LYS cc_start: 0.8912 (mptt) cc_final: 0.8574 (mppt) REVERT: C 101 PHE cc_start: 0.8465 (t80) cc_final: 0.8198 (t80) REVERT: C 111 ASP cc_start: 0.8883 (m-30) cc_final: 0.8658 (m-30) REVERT: C 113 GLN cc_start: 0.8695 (tt0) cc_final: 0.8325 (mt0) REVERT: C 116 MET cc_start: 0.8078 (ptm) cc_final: 0.7498 (ptm) REVERT: C 122 ILE cc_start: 0.9064 (mm) cc_final: 0.8829 (mm) REVERT: C 124 MET cc_start: 0.7486 (ppp) cc_final: 0.6753 (tmm) REVERT: C 128 ARG cc_start: 0.8527 (mmt90) cc_final: 0.7881 (tpp80) REVERT: C 130 TYR cc_start: 0.8621 (t80) cc_final: 0.7586 (t80) REVERT: C 133 GLN cc_start: 0.9127 (tt0) cc_final: 0.8599 (mt0) REVERT: C 137 GLU cc_start: 0.8108 (pm20) cc_final: 0.7791 (pm20) REVERT: C 145 ILE cc_start: 0.8306 (tt) cc_final: 0.8012 (tt) REVERT: C 146 ILE cc_start: 0.9028 (tp) cc_final: 0.8815 (tp) REVERT: C 150 GLN cc_start: 0.8266 (tm-30) cc_final: 0.7353 (tm-30) REVERT: C 151 VAL cc_start: 0.8618 (t) cc_final: 0.8358 (t) REVERT: C 154 TYR cc_start: 0.8406 (t80) cc_final: 0.7721 (t80) REVERT: C 158 ARG cc_start: 0.8632 (tpt-90) cc_final: 0.8100 (tpt-90) REVERT: C 162 ARG cc_start: 0.9131 (ptm160) cc_final: 0.8300 (ttp80) REVERT: C 166 LEU cc_start: 0.8845 (mt) cc_final: 0.8115 (pp) REVERT: C 167 ASP cc_start: 0.8401 (t70) cc_final: 0.6964 (m-30) REVERT: C 168 MET cc_start: 0.8976 (ptp) cc_final: 0.8639 (ptp) REVERT: C 171 ARG cc_start: 0.9133 (ptm160) cc_final: 0.8832 (ptt-90) REVERT: C 172 GLU cc_start: 0.8244 (tp30) cc_final: 0.7779 (tp30) REVERT: C 188 GLN cc_start: 0.8493 (pt0) cc_final: 0.8180 (pt0) REVERT: C 189 MET cc_start: 0.8602 (ptm) cc_final: 0.7871 (ptp) REVERT: C 191 MET cc_start: 0.8506 (ppp) cc_final: 0.7918 (ppp) REVERT: C 192 ILE cc_start: 0.8626 (mt) cc_final: 0.8377 (mt) REVERT: C 198 ARG cc_start: 0.8189 (ptm160) cc_final: 0.5669 (ptp-170) REVERT: C 201 TYR cc_start: 0.8917 (t80) cc_final: 0.8272 (t80) REVERT: C 202 GLU cc_start: 0.9000 (mm-30) cc_final: 0.7648 (mm-30) REVERT: C 205 PHE cc_start: 0.8429 (t80) cc_final: 0.7342 (t80) REVERT: C 206 GLU cc_start: 0.8422 (mm-30) cc_final: 0.7356 (mm-30) REVERT: C 209 PHE cc_start: 0.8714 (t80) cc_final: 0.8408 (t80) REVERT: C 212 MET cc_start: 0.8630 (ppp) cc_final: 0.8236 (ppp) REVERT: C 216 PHE cc_start: 0.8708 (t80) cc_final: 0.8374 (t80) REVERT: C 217 PHE cc_start: 0.8575 (m-10) cc_final: 0.7756 (m-80) REVERT: C 220 GLU cc_start: 0.8739 (pt0) cc_final: 0.8252 (pp20) REVERT: C 224 PHE cc_start: 0.8383 (m-10) cc_final: 0.8054 (m-10) REVERT: C 238 GLU cc_start: 0.8820 (tp30) cc_final: 0.8201 (tp30) REVERT: C 241 ILE cc_start: 0.9118 (mm) cc_final: 0.8826 (mm) REVERT: C 242 ASN cc_start: 0.9021 (m110) cc_final: 0.8653 (m-40) REVERT: C 243 GLU cc_start: 0.8542 (mt-10) cc_final: 0.8224 (mt-10) REVERT: C 244 GLU cc_start: 0.8761 (mm-30) cc_final: 0.8552 (tp30) REVERT: C 246 GLU cc_start: 0.8802 (tm-30) cc_final: 0.8468 (tm-30) REVERT: C 249 MET cc_start: 0.8518 (tpt) cc_final: 0.8157 (ttp) REVERT: C 252 LEU cc_start: 0.8183 (mp) cc_final: 0.7965 (mp) REVERT: C 253 ASP cc_start: 0.9082 (t70) cc_final: 0.7746 (p0) REVERT: C 254 LYS cc_start: 0.8739 (tptp) cc_final: 0.8200 (tptp) REVERT: C 255 SER cc_start: 0.8529 (m) cc_final: 0.7573 (p) REVERT: C 257 GLU cc_start: 0.8284 (tm-30) cc_final: 0.8035 (tm-30) REVERT: C 258 GLU cc_start: 0.8706 (mp0) cc_final: 0.7885 (mp0) REVERT: C 262 LYS cc_start: 0.8802 (tmmt) cc_final: 0.8574 (mttt) REVERT: C 267 GLU cc_start: 0.7588 (tm-30) cc_final: 0.7379 (tm-30) REVERT: C 271 LYS cc_start: 0.8997 (tmtt) cc_final: 0.8718 (tmtt) REVERT: C 272 HIS cc_start: 0.8897 (m-70) cc_final: 0.8186 (m-70) REVERT: C 274 LYS cc_start: 0.8962 (tptt) cc_final: 0.8343 (tptt) REVERT: C 286 HIS cc_start: 0.8336 (t-90) cc_final: 0.7715 (t-170) REVERT: C 288 LEU cc_start: 0.9157 (mt) cc_final: 0.8906 (mt) REVERT: C 289 LYS cc_start: 0.9349 (ptpt) cc_final: 0.9087 (pttm) REVERT: C 290 ASN cc_start: 0.8489 (m110) cc_final: 0.7888 (m-40) REVERT: C 295 ASP cc_start: 0.8483 (t0) cc_final: 0.7645 (t0) REVERT: C 298 CYS cc_start: 0.9301 (t) cc_final: 0.9017 (t) REVERT: C 299 MET cc_start: 0.9211 (mmp) cc_final: 0.8655 (mmm) REVERT: C 301 LYS cc_start: 0.8714 (pttm) cc_final: 0.8257 (pptt) REVERT: C 302 LEU cc_start: 0.9234 (mt) cc_final: 0.9028 (mt) REVERT: C 308 ASN cc_start: 0.8064 (t0) cc_final: 0.7204 (t0) REVERT: C 311 LYS cc_start: 0.8866 (mptt) cc_final: 0.8535 (ptmm) REVERT: C 340 ASP cc_start: 0.8349 (m-30) cc_final: 0.7934 (m-30) REVERT: C 349 LYS cc_start: 0.9492 (pptt) cc_final: 0.9124 (pptt) REVERT: C 351 ARG cc_start: 0.9077 (ptm-80) cc_final: 0.8505 (ptt-90) REVERT: C 354 ARG cc_start: 0.9209 (ptt90) cc_final: 0.8675 (tmm-80) REVERT: C 355 PHE cc_start: 0.9212 (m-10) cc_final: 0.8670 (m-10) REVERT: C 361 ASN cc_start: 0.8907 (m-40) cc_final: 0.8406 (p0) REVERT: C 363 ASP cc_start: 0.8387 (t70) cc_final: 0.7306 (p0) REVERT: C 365 LEU cc_start: 0.9219 (tp) cc_final: 0.8846 (tp) REVERT: C 367 LYS cc_start: 0.8799 (ttpp) cc_final: 0.8456 (ttpp) REVERT: C 370 ILE cc_start: 0.9280 (pt) cc_final: 0.8740 (pt) REVERT: C 374 PHE cc_start: 0.8764 (m-10) cc_final: 0.8437 (m-80) REVERT: C 378 LEU cc_start: 0.9067 (mt) cc_final: 0.8832 (mt) REVERT: C 391 PHE cc_start: 0.8823 (t80) cc_final: 0.7970 (t80) REVERT: C 395 LYS cc_start: 0.8861 (pttp) cc_final: 0.8221 (pttp) REVERT: C 411 ILE cc_start: 0.8706 (tt) cc_final: 0.8433 (pt) REVERT: C 413 ASP cc_start: 0.8149 (m-30) cc_final: 0.7449 (m-30) REVERT: C 414 LYS cc_start: 0.8476 (ptpp) cc_final: 0.8229 (pttm) REVERT: C 416 MET cc_start: 0.8253 (ppp) cc_final: 0.7593 (ppp) REVERT: C 420 ARG cc_start: 0.8798 (mtp-110) cc_final: 0.8090 (ttm110) REVERT: C 434 GLN cc_start: 0.8880 (mt0) cc_final: 0.8341 (mt0) REVERT: C 484 MET cc_start: 0.6296 (ttt) cc_final: 0.5900 (ttt) REVERT: C 603 MET cc_start: 0.8531 (mmp) cc_final: 0.7841 (ptm) REVERT: C 625 ARG cc_start: 0.8498 (mtp180) cc_final: 0.8271 (tpt90) REVERT: C 659 PHE cc_start: 0.7806 (m-10) cc_final: 0.7541 (m-10) REVERT: C 692 ARG cc_start: 0.8637 (tpp-160) cc_final: 0.7926 (tpp-160) REVERT: C 694 LYS cc_start: 0.9313 (ptpt) cc_final: 0.9019 (ptmm) REVERT: C 696 ASP cc_start: 0.8987 (m-30) cc_final: 0.7897 (m-30) REVERT: C 700 LYS cc_start: 0.9093 (ptmt) cc_final: 0.8598 (ptmm) REVERT: C 734 PHE cc_start: 0.8324 (p90) cc_final: 0.6762 (p90) REVERT: B 12 GLU cc_start: 0.8174 (mp0) cc_final: 0.7824 (mp0) REVERT: B 22 LYS cc_start: 0.8696 (tppt) cc_final: 0.8009 (tppt) REVERT: B 26 GLU cc_start: 0.8363 (mt-10) cc_final: 0.7929 (mt-10) REVERT: B 27 GLN cc_start: 0.8437 (mm110) cc_final: 0.8009 (mm110) REVERT: B 28 GLN cc_start: 0.8505 (OUTLIER) cc_final: 0.8291 (tm-30) REVERT: B 42 PHE cc_start: 0.7623 (m-80) cc_final: 0.7100 (m-80) REVERT: B 45 HIS cc_start: 0.7061 (m170) cc_final: 0.6554 (m-70) REVERT: B 46 LYS cc_start: 0.7636 (pttt) cc_final: 0.7346 (pttt) REVERT: B 49 LEU cc_start: 0.7870 (mt) cc_final: 0.7552 (mt) REVERT: B 73 HIS cc_start: 0.7711 (m-70) cc_final: 0.7119 (m-70) REVERT: B 74 LEU cc_start: 0.8755 (mp) cc_final: 0.8408 (mm) REVERT: B 75 ARG cc_start: 0.8377 (mmt90) cc_final: 0.7775 (mmt-90) REVERT: B 76 ASN cc_start: 0.8578 (m110) cc_final: 0.8073 (m-40) REVERT: B 83 GLN cc_start: 0.8422 (tp40) cc_final: 0.7874 (tp40) REVERT: B 96 MET cc_start: 0.7643 (pmm) cc_final: 0.7102 (pmm) REVERT: B 104 LEU cc_start: 0.8707 (tp) cc_final: 0.8427 (tp) REVERT: B 106 GLU cc_start: 0.7989 (tt0) cc_final: 0.7787 (tt0) REVERT: B 114 GLU cc_start: 0.7689 (mp0) cc_final: 0.7257 (tp30) REVERT: B 118 GLN cc_start: 0.8388 (tm-30) cc_final: 0.7911 (pp30) REVERT: B 121 ARG cc_start: 0.7928 (ttm170) cc_final: 0.7676 (ttm110) REVERT: B 122 GLU cc_start: 0.8260 (pp20) cc_final: 0.7911 (pp20) REVERT: B 127 LYS cc_start: 0.9060 (mmtt) cc_final: 0.8757 (mmtt) REVERT: B 129 ASN cc_start: 0.8535 (p0) cc_final: 0.8234 (p0) REVERT: B 132 ASN cc_start: 0.8040 (p0) cc_final: 0.7671 (p0) REVERT: B 136 LEU cc_start: 0.8442 (mp) cc_final: 0.8203 (mp) REVERT: B 141 ASP cc_start: 0.8731 (t0) cc_final: 0.8476 (t0) REVERT: B 146 GLU cc_start: 0.7815 (pm20) cc_final: 0.7428 (pm20) REVERT: B 149 LYS cc_start: 0.8572 (tttt) cc_final: 0.7855 (ttpp) REVERT: B 153 LYS cc_start: 0.8946 (tttt) cc_final: 0.8331 (tptt) REVERT: B 154 ARG cc_start: 0.8241 (mtt180) cc_final: 0.8027 (mtt180) REVERT: B 155 MET cc_start: 0.8311 (tpp) cc_final: 0.7814 (tpp) REVERT: B 157 GLU cc_start: 0.8376 (mm-30) cc_final: 0.8100 (mm-30) REVERT: B 158 HIS cc_start: 0.8325 (t-90) cc_final: 0.8048 (t-90) REVERT: B 164 TYR cc_start: 0.8212 (p90) cc_final: 0.7886 (p90) REVERT: B 166 GLN cc_start: 0.7988 (mp10) cc_final: 0.7632 (mp10) REVERT: B 169 PHE cc_start: 0.8778 (t80) cc_final: 0.8183 (t80) REVERT: B 170 MET cc_start: 0.8319 (mpp) cc_final: 0.8054 (mpp) REVERT: B 171 GLN cc_start: 0.9005 (pt0) cc_final: 0.8566 (pp30) REVERT: B 180 ILE cc_start: 0.8497 (mm) cc_final: 0.8265 (mm) REVERT: B 184 ASP cc_start: 0.7683 (p0) cc_final: 0.7209 (m-30) REVERT: B 191 GLU cc_start: 0.7369 (pp20) cc_final: 0.6146 (tm-30) REVERT: B 195 ARG cc_start: 0.8765 (ttp-170) cc_final: 0.8301 (ttp-170) REVERT: B 211 GLN cc_start: 0.8446 (pm20) cc_final: 0.7936 (pm20) REVERT: B 212 TYR cc_start: 0.7998 (m-10) cc_final: 0.7698 (m-10) REVERT: B 256 PHE cc_start: 0.7265 (t80) cc_final: 0.6897 (t80) REVERT: B 257 PHE cc_start: 0.8008 (m-80) cc_final: 0.6697 (m-80) REVERT: B 258 LYS cc_start: 0.7935 (tppt) cc_final: 0.7314 (tptt) REVERT: B 260 ARG cc_start: 0.4683 (mpt180) cc_final: 0.3749 (mmt-90) REVERT: B 265 LYS cc_start: 0.8289 (mmmt) cc_final: 0.8061 (mmmt) REVERT: B 270 ILE cc_start: 0.8598 (mt) cc_final: 0.8343 (mm) REVERT: B 291 GLN cc_start: 0.8605 (mp10) cc_final: 0.8242 (mp10) REVERT: B 306 HIS cc_start: 0.8485 (m-70) cc_final: 0.8174 (m90) REVERT: B 348 ASN cc_start: 0.8457 (p0) cc_final: 0.8254 (p0) REVERT: B 350 PHE cc_start: 0.7786 (t80) cc_final: 0.7415 (t80) REVERT: B 352 TRP cc_start: 0.8595 (t60) cc_final: 0.8267 (t60) REVERT: B 353 PHE cc_start: 0.8645 (t80) cc_final: 0.7979 (t80) REVERT: B 357 GLN cc_start: 0.8148 (mp10) cc_final: 0.7835 (mp10) REVERT: B 361 PHE cc_start: 0.8098 (m-10) cc_final: 0.7534 (m-10) REVERT: B 363 LYS cc_start: 0.9120 (mmtm) cc_final: 0.8875 (mmtm) REVERT: B 366 MET cc_start: 0.8691 (mtm) cc_final: 0.8256 (mtm) REVERT: B 368 PHE cc_start: 0.8502 (m-80) cc_final: 0.7931 (m-80) REVERT: B 372 LYS cc_start: 0.8792 (mmtm) cc_final: 0.8556 (mmtt) REVERT: B 375 LEU cc_start: 0.8434 (mt) cc_final: 0.8046 (mt) REVERT: B 408 GLU cc_start: 0.7831 (pm20) cc_final: 0.7379 (pm20) REVERT: B 452 MET cc_start: 0.7225 (ppp) cc_final: 0.6867 (ppp) REVERT: B 526 ARG cc_start: 0.7405 (mmt-90) cc_final: 0.6946 (mmt180) REVERT: B 537 PHE cc_start: 0.8631 (t80) cc_final: 0.8392 (t80) REVERT: B 573 TRP cc_start: 0.7308 (p90) cc_final: 0.6308 (p90) REVERT: H 425 LEU cc_start: 0.5215 (tt) cc_final: 0.4927 (mp) REVERT: H 487 PHE cc_start: 0.9019 (m-10) cc_final: 0.8344 (m-10) REVERT: H 490 THR cc_start: 0.8572 (p) cc_final: 0.8221 (p) REVERT: H 491 ILE cc_start: 0.9035 (pt) cc_final: 0.8815 (pt) REVERT: H 502 GLU cc_start: 0.7811 (tp30) cc_final: 0.7474 (mm-30) REVERT: H 537 GLU cc_start: 0.8666 (pt0) cc_final: 0.7584 (tm-30) REVERT: H 542 ARG cc_start: 0.8507 (ttp80) cc_final: 0.7904 (ttp80) REVERT: H 551 LYS cc_start: 0.8413 (pptt) cc_final: 0.8125 (pttp) REVERT: H 584 LEU cc_start: -0.0535 (tp) cc_final: -0.1238 (mt) REVERT: F 34 TRP cc_start: 0.8115 (t-100) cc_final: 0.7859 (t-100) REVERT: F 38 LYS cc_start: 0.8138 (mtmt) cc_final: 0.7420 (mttp) REVERT: F 39 ASN cc_start: 0.8234 (m110) cc_final: 0.7779 (m110) REVERT: F 42 GLN cc_start: 0.8497 (mt0) cc_final: 0.8190 (mt0) REVERT: F 43 GLU cc_start: 0.8099 (tp30) cc_final: 0.7273 (tp30) REVERT: F 45 GLN cc_start: 0.8662 (mm110) cc_final: 0.8109 (mm-40) REVERT: F 46 ARG cc_start: 0.8503 (mtt180) cc_final: 0.7840 (mtt90) REVERT: F 47 LYS cc_start: 0.8838 (mmmt) cc_final: 0.8386 (tptp) REVERT: F 53 SER cc_start: 0.8221 (t) cc_final: 0.7459 (p) REVERT: F 55 GLU cc_start: 0.8382 (mp0) cc_final: 0.7991 (mp0) REVERT: F 56 GLU cc_start: 0.8435 (pt0) cc_final: 0.7407 (pp20) REVERT: F 57 LEU cc_start: 0.8735 (mt) cc_final: 0.7370 (mt) REVERT: F 59 ARG cc_start: 0.8597 (mtp180) cc_final: 0.8090 (mtp180) REVERT: F 60 ASN cc_start: 0.8514 (m-40) cc_final: 0.7553 (m110) REVERT: F 64 MET cc_start: 0.8552 (mtt) cc_final: 0.7509 (mtt) REVERT: F 66 LEU cc_start: 0.8830 (mm) cc_final: 0.8479 (tt) REVERT: F 67 HIS cc_start: 0.8666 (m-70) cc_final: 0.8163 (m-70) REVERT: F 68 LYS cc_start: 0.8933 (mmpt) cc_final: 0.8695 (mmtt) REVERT: F 69 HIS cc_start: 0.8676 (m90) cc_final: 0.8004 (m90) REVERT: F 71 GLU cc_start: 0.8499 (pm20) cc_final: 0.8078 (pm20) REVERT: F 72 LYS cc_start: 0.8907 (pptt) cc_final: 0.7849 (ptpt) REVERT: F 73 LEU cc_start: 0.8715 (tt) cc_final: 0.8194 (tt) REVERT: F 79 GLU cc_start: 0.8601 (tm-30) cc_final: 0.8249 (tm-30) REVERT: F 80 VAL cc_start: 0.8980 (t) cc_final: 0.8645 (p) REVERT: F 111 ASP cc_start: 0.8382 (m-30) cc_final: 0.8070 (m-30) REVERT: F 112 HIS cc_start: 0.7739 (t70) cc_final: 0.6305 (t70) REVERT: F 116 MET cc_start: 0.7585 (ptm) cc_final: 0.6881 (ptm) REVERT: F 118 MET cc_start: 0.8679 (mmm) cc_final: 0.8219 (mmp) REVERT: F 121 ASP cc_start: 0.8382 (m-30) cc_final: 0.8105 (m-30) REVERT: F 126 MET cc_start: 0.8063 (ttp) cc_final: 0.7514 (ttp) REVERT: F 128 ARG cc_start: 0.7750 (mmp80) cc_final: 0.7495 (tpp80) REVERT: F 133 GLN cc_start: 0.8857 (tt0) cc_final: 0.8599 (tt0) REVERT: F 145 ILE cc_start: 0.7666 (tt) cc_final: 0.7345 (tt) REVERT: F 149 ASP cc_start: 0.7726 (m-30) cc_final: 0.7359 (m-30) REVERT: F 154 TYR cc_start: 0.7425 (t80) cc_final: 0.6730 (t80) REVERT: F 162 ARG cc_start: 0.8844 (ptm160) cc_final: 0.8420 (ptm160) REVERT: F 163 GLN cc_start: 0.8638 (mm-40) cc_final: 0.8179 (pp30) REVERT: F 168 MET cc_start: 0.8424 (ptp) cc_final: 0.8163 (ptp) REVERT: F 171 ARG cc_start: 0.8683 (ptm160) cc_final: 0.8184 (ptm-80) REVERT: F 174 LYS cc_start: 0.9034 (mtmm) cc_final: 0.8831 (mmtt) REVERT: F 180 ARG cc_start: 0.8659 (ptp-110) cc_final: 0.8154 (mtp180) REVERT: F 189 MET cc_start: 0.8165 (ppp) cc_final: 0.7566 (ppp) REVERT: F 190 LEU cc_start: 0.8296 (mt) cc_final: 0.7757 (mt) REVERT: F 193 LEU cc_start: 0.8817 (mt) cc_final: 0.8295 (mt) REVERT: F 199 SER cc_start: 0.8619 (m) cc_final: 0.8146 (p) REVERT: F 202 GLU cc_start: 0.8310 (mm-30) cc_final: 0.7274 (mm-30) REVERT: F 205 PHE cc_start: 0.8225 (t80) cc_final: 0.7792 (t80) REVERT: F 206 GLU cc_start: 0.7738 (mm-30) cc_final: 0.7532 (mm-30) REVERT: F 209 PHE cc_start: 0.8237 (t80) cc_final: 0.7733 (t80) REVERT: F 216 PHE cc_start: 0.8485 (t80) cc_final: 0.8087 (t80) REVERT: F 224 PHE cc_start: 0.8677 (m-10) cc_final: 0.8426 (m-10) REVERT: F 234 ILE cc_start: 0.8886 (pt) cc_final: 0.8581 (pt) REVERT: F 235 LYS cc_start: 0.8884 (mmmt) cc_final: 0.8410 (mmtp) REVERT: F 238 GLU cc_start: 0.8423 (tp30) cc_final: 0.7508 (tp30) REVERT: F 242 ASN cc_start: 0.8665 (m-40) cc_final: 0.8004 (m-40) REVERT: F 245 ILE cc_start: 0.8354 (mm) cc_final: 0.7895 (mt) REVERT: F 246 GLU cc_start: 0.8005 (pp20) cc_final: 0.6990 (tm-30) REVERT: F 249 MET cc_start: 0.8688 (mtm) cc_final: 0.8089 (mtm) REVERT: F 250 HIS cc_start: 0.8701 (m-70) cc_final: 0.7436 (m90) REVERT: F 259 PRO cc_start: 0.8950 (Cg_exo) cc_final: 0.8598 (Cg_endo) REVERT: F 264 VAL cc_start: 0.9160 (p) cc_final: 0.8946 (m) REVERT: F 265 GLU cc_start: 0.8374 (tt0) cc_final: 0.8003 (tt0) REVERT: F 287 MET cc_start: 0.8790 (tmm) cc_final: 0.8017 (tpt) REVERT: F 294 GLU cc_start: 0.8137 (pm20) cc_final: 0.7863 (pm20) REVERT: F 295 ASP cc_start: 0.8628 (t0) cc_final: 0.8162 (t0) REVERT: F 298 CYS cc_start: 0.8848 (t) cc_final: 0.8576 (t) REVERT: F 299 MET cc_start: 0.9044 (mmp) cc_final: 0.8633 (mmm) REVERT: F 302 LEU cc_start: 0.9161 (mt) cc_final: 0.7923 (mt) REVERT: F 303 PHE cc_start: 0.8760 (m-10) cc_final: 0.7897 (m-80) REVERT: F 305 ARG cc_start: 0.8605 (mtm-85) cc_final: 0.8231 (mtm-85) REVERT: F 310 LEU cc_start: 0.9129 (mp) cc_final: 0.8809 (mm) REVERT: F 313 MET cc_start: 0.8989 (ptt) cc_final: 0.8582 (ptt) REVERT: F 314 CYS cc_start: 0.8810 (p) cc_final: 0.7589 (p) REVERT: F 317 MET cc_start: 0.8631 (ppp) cc_final: 0.8215 (ppp) REVERT: F 323 GLU cc_start: 0.8989 (tm-30) cc_final: 0.8641 (tm-30) REVERT: F 326 LYS cc_start: 0.9185 (mptt) cc_final: 0.8689 (mmtm) REVERT: F 337 ASN cc_start: 0.8508 (t0) cc_final: 0.8225 (t0) REVERT: F 340 ASP cc_start: 0.8468 (m-30) cc_final: 0.8048 (m-30) REVERT: F 342 ILE cc_start: 0.9329 (tt) cc_final: 0.8900 (pt) REVERT: F 343 GLN cc_start: 0.9094 (mm-40) cc_final: 0.8401 (mm-40) REVERT: F 351 ARG cc_start: 0.8797 (ptm-80) cc_final: 0.8213 (ppt170) REVERT: F 352 PHE cc_start: 0.8418 (m-10) cc_final: 0.8159 (m-80) REVERT: F 354 ARG cc_start: 0.8781 (ptp-170) cc_final: 0.8364 (ptp90) REVERT: F 355 PHE cc_start: 0.8425 (m-10) cc_final: 0.8078 (m-80) REVERT: F 361 ASN cc_start: 0.8517 (m-40) cc_final: 0.8316 (m-40) REVERT: F 363 ASP cc_start: 0.8790 (t70) cc_final: 0.7201 (t70) REVERT: F 366 PHE cc_start: 0.8899 (m-80) cc_final: 0.7988 (m-80) REVERT: F 367 LYS cc_start: 0.9227 (ptmm) cc_final: 0.8729 (ptpt) REVERT: F 374 PHE cc_start: 0.8439 (m-10) cc_final: 0.8011 (m-80) REVERT: F 376 TYR cc_start: 0.7564 (t80) cc_final: 0.7229 (t80) REVERT: F 383 ARG cc_start: 0.8053 (ptp90) cc_final: 0.7669 (ptp90) REVERT: F 409 GLU cc_start: 0.8426 (tm-30) cc_final: 0.7917 (tm-30) REVERT: F 413 ASP cc_start: 0.8558 (m-30) cc_final: 0.7739 (m-30) REVERT: F 416 MET cc_start: 0.8284 (ppp) cc_final: 0.7913 (ppp) REVERT: F 428 PHE cc_start: 0.8762 (t80) cc_final: 0.8486 (t80) REVERT: F 429 GLU cc_start: 0.8315 (pp20) cc_final: 0.8031 (pp20) REVERT: F 430 ARG cc_start: 0.8849 (tpt170) cc_final: 0.8487 (tpm170) REVERT: F 433 LYS cc_start: 0.9266 (pttt) cc_final: 0.8864 (pttp) REVERT: F 450 SER cc_start: 0.8803 (t) cc_final: 0.8374 (p) REVERT: F 453 ASN cc_start: 0.9183 (m110) cc_final: 0.8919 (m110) REVERT: F 461 GLU cc_start: 0.7403 (tp30) cc_final: 0.6823 (tp30) REVERT: F 473 MET cc_start: 0.8029 (mmm) cc_final: 0.7238 (mmt) REVERT: F 477 MET cc_start: 0.7565 (tmm) cc_final: 0.6791 (mmt) REVERT: F 484 MET cc_start: 0.7955 (ttt) cc_final: 0.7609 (tpt) REVERT: F 535 PHE cc_start: 0.9005 (t80) cc_final: 0.8620 (t80) REVERT: F 539 TYR cc_start: 0.6817 (t80) cc_final: 0.5996 (t80) REVERT: F 554 MET cc_start: 0.5861 (ptp) cc_final: 0.5568 (ppp) REVERT: F 631 LEU cc_start: 0.8907 (mt) cc_final: 0.8605 (pp) REVERT: F 685 ASP cc_start: 0.8348 (t0) cc_final: 0.7993 (t0) REVERT: F 690 GLU cc_start: 0.8766 (tm-30) cc_final: 0.8476 (tm-30) REVERT: F 699 ARG cc_start: 0.8710 (mtp85) cc_final: 0.8020 (mtt180) REVERT: F 702 GLU cc_start: 0.8870 (mt-10) cc_final: 0.8561 (mt-10) REVERT: F 733 ARG cc_start: 0.8329 (mmt-90) cc_final: 0.7834 (mmp80) REVERT: D 22 PHE cc_start: 0.6985 (m-80) cc_final: 0.6731 (m-80) outliers start: 1 outliers final: 0 residues processed: 931 average time/residue: 0.4662 time to fit residues: 656.7453 Evaluate side-chains 885 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 884 time to evaluate : 3.163 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 88 optimal weight: 4.9990 chunk 258 optimal weight: 5.9990 chunk 53 optimal weight: 7.9990 chunk 170 optimal weight: 5.9990 chunk 83 optimal weight: 0.0670 chunk 283 optimal weight: 3.9990 chunk 313 optimal weight: 0.9980 chunk 219 optimal weight: 0.7980 chunk 161 optimal weight: 2.9990 chunk 98 optimal weight: 4.9990 chunk 126 optimal weight: 0.8980 overall best weight: 1.1520 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 20 GLN A 27 GLN ** A 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 83 GLN A 166 GLN ** A 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 306 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 358 ASN ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 160 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 664 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 20 GLN B 316 ASN ** B 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 134 ASN F 188 GLN F 228 ASN ** F 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 593 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4397 r_free = 0.4397 target = 0.180371 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3894 r_free = 0.3894 target = 0.138956 restraints weight = 75769.291| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3961 r_free = 0.3961 target = 0.143881 restraints weight = 42857.004| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.4003 r_free = 0.4003 target = 0.147192 restraints weight = 28096.697| |-----------------------------------------------------------------------------| r_work (final): 0.3971 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6733 moved from start: 0.6656 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 29233 Z= 0.216 Angle : 0.753 11.834 39417 Z= 0.404 Chirality : 0.047 0.212 4306 Planarity : 0.005 0.078 5063 Dihedral : 5.129 80.214 3863 Min Nonbonded Distance : 2.330 Molprobity Statistics. All-atom Clashscore : 18.89 Ramachandran Plot: Outliers : 0.32 % Allowed : 9.24 % Favored : 90.45 % Rotamer: Outliers : 0.03 % Allowed : 0.32 % Favored : 99.65 % 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: -1.46 (0.14), residues: 3475 helix: 0.20 (0.13), residues: 1646 sheet: -0.73 (0.28), residues: 332 loop : -2.41 (0.15), residues: 1497 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP A 201 HIS 0.011 0.001 HIS A 566 PHE 0.037 0.002 PHE H 494 TYR 0.041 0.002 TYR B 587 ARG 0.010 0.001 ARG F 364 Details of bonding type rmsd hydrogen bonds : bond 0.04304 ( 1434) hydrogen bonds : angle 5.24853 ( 4152) metal coordination : bond 0.00401 ( 22) metal coordination : angle 1.06892 ( 12) covalent geometry : bond 0.00412 (29211) covalent geometry : angle 0.75315 (39405) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 937 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 936 time to evaluate : 3.284 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 30 VAL cc_start: 0.7694 (t) cc_final: 0.6937 (p) REVERT: A 12 GLU cc_start: 0.8306 (mp0) cc_final: 0.7828 (mp0) REVERT: A 22 LYS cc_start: 0.8713 (tppt) cc_final: 0.8194 (tppt) REVERT: A 33 ILE cc_start: 0.8225 (tp) cc_final: 0.7780 (tp) REVERT: A 37 VAL cc_start: 0.7343 (m) cc_final: 0.6829 (p) REVERT: A 46 LYS cc_start: 0.7543 (ttpp) cc_final: 0.6655 (ttpp) REVERT: A 47 MET cc_start: 0.7727 (mmp) cc_final: 0.7334 (mmp) REVERT: A 60 PHE cc_start: 0.8060 (m-10) cc_final: 0.7764 (m-80) REVERT: A 74 LEU cc_start: 0.8556 (mt) cc_final: 0.7707 (pt) REVERT: A 85 ILE cc_start: 0.8828 (mm) cc_final: 0.8625 (mm) REVERT: A 91 THR cc_start: 0.7939 (p) cc_final: 0.7563 (t) REVERT: A 93 ASN cc_start: 0.8088 (p0) cc_final: 0.7641 (p0) REVERT: A 102 GLU cc_start: 0.8156 (pm20) cc_final: 0.7938 (pm20) REVERT: A 105 TYR cc_start: 0.8357 (t80) cc_final: 0.7769 (t80) REVERT: A 114 GLU cc_start: 0.7681 (mm-30) cc_final: 0.7467 (mm-30) REVERT: A 117 LEU cc_start: 0.8775 (mt) cc_final: 0.8215 (tt) REVERT: A 120 CYS cc_start: 0.8756 (m) cc_final: 0.8446 (p) REVERT: A 121 ARG cc_start: 0.8551 (ttm170) cc_final: 0.7869 (mtp-110) REVERT: A 122 GLU cc_start: 0.8398 (tm-30) cc_final: 0.7575 (pp20) REVERT: A 124 LEU cc_start: 0.9143 (mt) cc_final: 0.8364 (pp) REVERT: A 126 LYS cc_start: 0.8849 (pttt) cc_final: 0.8193 (pttt) REVERT: A 133 CYS cc_start: 0.8392 (p) cc_final: 0.7767 (t) REVERT: A 134 VAL cc_start: 0.8459 (t) cc_final: 0.8134 (p) REVERT: A 136 LEU cc_start: 0.8449 (mt) cc_final: 0.8167 (mt) REVERT: A 139 PHE cc_start: 0.8419 (t80) cc_final: 0.8016 (t80) REVERT: A 145 CYS cc_start: 0.8127 (t) cc_final: 0.7578 (t) REVERT: A 146 GLU cc_start: 0.7525 (pm20) cc_final: 0.6584 (pm20) REVERT: A 148 LEU cc_start: 0.8088 (tp) cc_final: 0.7672 (tp) REVERT: A 149 LYS cc_start: 0.8433 (tmmt) cc_final: 0.8143 (ptmm) REVERT: A 150 GLN cc_start: 0.8681 (mm110) cc_final: 0.8197 (mm110) REVERT: A 153 LYS cc_start: 0.8897 (tttp) cc_final: 0.8455 (tptt) REVERT: A 154 ARG cc_start: 0.8282 (ttp-110) cc_final: 0.7972 (mtp-110) REVERT: A 155 MET cc_start: 0.7921 (tpp) cc_final: 0.7691 (tpp) REVERT: A 156 VAL cc_start: 0.8359 (t) cc_final: 0.7956 (m) REVERT: A 157 GLU cc_start: 0.8110 (mm-30) cc_final: 0.7808 (mm-30) REVERT: A 159 LYS cc_start: 0.9230 (mttt) cc_final: 0.8834 (mttt) REVERT: A 160 PHE cc_start: 0.8783 (t80) cc_final: 0.8307 (t80) REVERT: A 169 PHE cc_start: 0.8705 (t80) cc_final: 0.8334 (t80) REVERT: A 170 MET cc_start: 0.8797 (ptp) cc_final: 0.8578 (mpp) REVERT: A 173 SER cc_start: 0.8526 (t) cc_final: 0.8198 (p) REVERT: A 176 LEU cc_start: 0.9081 (mt) cc_final: 0.8836 (mt) REVERT: A 180 ILE cc_start: 0.9174 (mt) cc_final: 0.8690 (mt) REVERT: A 199 MET cc_start: 0.9004 (mpp) cc_final: 0.8624 (mpp) REVERT: A 205 ASN cc_start: 0.8200 (t0) cc_final: 0.7993 (t0) REVERT: A 211 GLN cc_start: 0.7968 (pm20) cc_final: 0.7032 (pm20) REVERT: A 212 TYR cc_start: 0.7962 (m-10) cc_final: 0.7413 (m-80) REVERT: A 258 LYS cc_start: 0.8829 (tppt) cc_final: 0.8619 (mmtm) REVERT: A 268 MET cc_start: 0.6448 (ttt) cc_final: 0.6072 (ttt) REVERT: A 294 LYS cc_start: 0.8042 (mmtm) cc_final: 0.7772 (tptt) REVERT: A 296 TYR cc_start: 0.7750 (m-80) cc_final: 0.7120 (m-80) REVERT: A 298 LEU cc_start: 0.8486 (mt) cc_final: 0.8155 (mt) REVERT: A 350 PHE cc_start: 0.8236 (t80) cc_final: 0.7621 (t80) REVERT: A 354 ASP cc_start: 0.7985 (t70) cc_final: 0.7767 (t70) REVERT: A 363 LYS cc_start: 0.9180 (mmtt) cc_final: 0.8808 (mmtm) REVERT: A 378 CYS cc_start: 0.8688 (t) cc_final: 0.8430 (t) REVERT: A 383 TYR cc_start: 0.7898 (m-80) cc_final: 0.7655 (m-80) REVERT: A 408 GLU cc_start: 0.7926 (pm20) cc_final: 0.7545 (pm20) REVERT: A 430 CYS cc_start: 0.7928 (m) cc_final: 0.7574 (m) REVERT: A 434 MET cc_start: 0.6428 (mtm) cc_final: 0.5826 (mtm) REVERT: A 443 PHE cc_start: 0.8210 (t80) cc_final: 0.7842 (t80) REVERT: A 452 MET cc_start: 0.4514 (ptm) cc_final: 0.3276 (ptm) REVERT: A 565 GLN cc_start: 0.8612 (tt0) cc_final: 0.7631 (pp30) REVERT: A 573 TRP cc_start: 0.7178 (p90) cc_final: 0.5250 (p90) REVERT: A 587 TYR cc_start: 0.7688 (m-80) cc_final: 0.7227 (m-80) REVERT: G 479 MET cc_start: 0.8068 (tpp) cc_final: 0.7508 (tpp) REVERT: G 480 LYS cc_start: 0.8837 (ptpp) cc_final: 0.8588 (ptmt) REVERT: G 493 ILE cc_start: 0.8358 (pt) cc_final: 0.8132 (pt) REVERT: G 495 GLU cc_start: 0.8982 (pt0) cc_final: 0.8433 (pp20) REVERT: G 496 GLU cc_start: 0.8528 (pm20) cc_final: 0.7807 (pm20) REVERT: G 525 MET cc_start: 0.7879 (mmm) cc_final: 0.7353 (mmm) REVERT: G 532 LYS cc_start: 0.8901 (mmmt) cc_final: 0.8420 (mmmt) REVERT: G 538 ILE cc_start: 0.8897 (pt) cc_final: 0.8240 (pt) REVERT: G 546 GLU cc_start: 0.7867 (mm-30) cc_final: 0.7644 (mt-10) REVERT: C 28 LYS cc_start: 0.9052 (tptp) cc_final: 0.8725 (tppt) REVERT: C 33 ILE cc_start: 0.8900 (mt) cc_final: 0.8610 (mm) REVERT: C 39 ASN cc_start: 0.8689 (m-40) cc_final: 0.8422 (t0) REVERT: C 41 ILE cc_start: 0.8624 (pt) cc_final: 0.8148 (tp) REVERT: C 42 GLN cc_start: 0.8878 (mt0) cc_final: 0.8443 (mt0) REVERT: C 45 GLN cc_start: 0.8674 (mt0) cc_final: 0.8098 (mt0) REVERT: C 47 LYS cc_start: 0.8714 (mppt) cc_final: 0.8475 (mmtt) REVERT: C 48 ASN cc_start: 0.8537 (t0) cc_final: 0.8317 (t0) REVERT: C 53 SER cc_start: 0.8231 (p) cc_final: 0.7696 (t) REVERT: C 54 PHE cc_start: 0.7814 (m-10) cc_final: 0.7550 (m-10) REVERT: C 55 GLU cc_start: 0.8454 (mp0) cc_final: 0.8001 (mp0) REVERT: C 56 GLU cc_start: 0.8729 (mt-10) cc_final: 0.8252 (pt0) REVERT: C 58 TYR cc_start: 0.8744 (t80) cc_final: 0.7825 (t80) REVERT: C 59 ARG cc_start: 0.8463 (ttp80) cc_final: 0.7743 (ttm-80) REVERT: C 60 ASN cc_start: 0.8560 (m110) cc_final: 0.8192 (m110) REVERT: C 64 MET cc_start: 0.8282 (mtp) cc_final: 0.7249 (mtp) REVERT: C 67 HIS cc_start: 0.8228 (m-70) cc_final: 0.7380 (m-70) REVERT: C 68 LYS cc_start: 0.9115 (mmmt) cc_final: 0.8735 (mmtm) REVERT: C 69 HIS cc_start: 0.7910 (m90) cc_final: 0.7670 (m90) REVERT: C 71 GLU cc_start: 0.8314 (pm20) cc_final: 0.7770 (mp0) REVERT: C 78 ARG cc_start: 0.9032 (ttm110) cc_final: 0.8272 (ttm110) REVERT: C 83 GLU cc_start: 0.8545 (tp30) cc_final: 0.8139 (tp30) REVERT: C 88 LYS cc_start: 0.8991 (mptt) cc_final: 0.8617 (mppt) REVERT: C 101 PHE cc_start: 0.8532 (t80) cc_final: 0.8297 (t80) REVERT: C 111 ASP cc_start: 0.8884 (m-30) cc_final: 0.8671 (m-30) REVERT: C 113 GLN cc_start: 0.8755 (tt0) cc_final: 0.8455 (tt0) REVERT: C 116 MET cc_start: 0.8091 (ptm) cc_final: 0.7495 (ptm) REVERT: C 122 ILE cc_start: 0.9049 (mm) cc_final: 0.8805 (mm) REVERT: C 124 MET cc_start: 0.7504 (ppp) cc_final: 0.7011 (tmm) REVERT: C 125 TYR cc_start: 0.7726 (t80) cc_final: 0.7515 (t80) REVERT: C 128 ARG cc_start: 0.8442 (mmt90) cc_final: 0.7907 (tpp80) REVERT: C 133 GLN cc_start: 0.9138 (tt0) cc_final: 0.8394 (tp40) REVERT: C 137 GLU cc_start: 0.8131 (pm20) cc_final: 0.7826 (pm20) REVERT: C 145 ILE cc_start: 0.8379 (tt) cc_final: 0.8034 (tt) REVERT: C 146 ILE cc_start: 0.9137 (tp) cc_final: 0.8917 (tp) REVERT: C 149 ASP cc_start: 0.8634 (m-30) cc_final: 0.8325 (m-30) REVERT: C 150 GLN cc_start: 0.8347 (tm-30) cc_final: 0.7444 (tm-30) REVERT: C 151 VAL cc_start: 0.8844 (t) cc_final: 0.8384 (t) REVERT: C 154 TYR cc_start: 0.8411 (t80) cc_final: 0.7776 (t80) REVERT: C 158 ARG cc_start: 0.8601 (tpt-90) cc_final: 0.8280 (tpt-90) REVERT: C 159 ASP cc_start: 0.8560 (p0) cc_final: 0.8072 (p0) REVERT: C 162 ARG cc_start: 0.9130 (ptm160) cc_final: 0.8264 (ttp80) REVERT: C 167 ASP cc_start: 0.8516 (t70) cc_final: 0.7273 (m-30) REVERT: C 168 MET cc_start: 0.8954 (ptp) cc_final: 0.8688 (ptp) REVERT: C 171 ARG cc_start: 0.9146 (ptm160) cc_final: 0.8865 (ptt-90) REVERT: C 172 GLU cc_start: 0.8246 (tp30) cc_final: 0.7800 (tp30) REVERT: C 188 GLN cc_start: 0.8583 (pt0) cc_final: 0.8267 (pt0) REVERT: C 189 MET cc_start: 0.8588 (ptm) cc_final: 0.7883 (ptp) REVERT: C 191 MET cc_start: 0.8543 (ppp) cc_final: 0.7978 (ppp) REVERT: C 192 ILE cc_start: 0.8592 (mt) cc_final: 0.8342 (mt) REVERT: C 198 ARG cc_start: 0.8165 (ptm160) cc_final: 0.7438 (ptp-170) REVERT: C 201 TYR cc_start: 0.8974 (t80) cc_final: 0.8298 (t80) REVERT: C 202 GLU cc_start: 0.8902 (mm-30) cc_final: 0.8593 (tm-30) REVERT: C 205 PHE cc_start: 0.8397 (t80) cc_final: 0.7090 (t80) REVERT: C 209 PHE cc_start: 0.8817 (t80) cc_final: 0.8446 (t80) REVERT: C 212 MET cc_start: 0.8781 (ppp) cc_final: 0.8401 (ppp) REVERT: C 216 PHE cc_start: 0.8738 (t80) cc_final: 0.8406 (t80) REVERT: C 217 PHE cc_start: 0.8647 (m-10) cc_final: 0.7882 (m-80) REVERT: C 220 GLU cc_start: 0.8800 (pt0) cc_final: 0.8313 (pp20) REVERT: C 224 PHE cc_start: 0.8423 (m-10) cc_final: 0.8078 (m-10) REVERT: C 234 ILE cc_start: 0.9074 (pt) cc_final: 0.8799 (pt) REVERT: C 238 GLU cc_start: 0.8826 (tp30) cc_final: 0.8473 (tp30) REVERT: C 241 ILE cc_start: 0.9074 (mm) cc_final: 0.8813 (mm) REVERT: C 243 GLU cc_start: 0.8570 (mt-10) cc_final: 0.8252 (mt-10) REVERT: C 246 GLU cc_start: 0.8785 (tm-30) cc_final: 0.8431 (tm-30) REVERT: C 249 MET cc_start: 0.8517 (tpt) cc_final: 0.8180 (ttp) REVERT: C 252 LEU cc_start: 0.8297 (mp) cc_final: 0.7970 (mp) REVERT: C 253 ASP cc_start: 0.9113 (t70) cc_final: 0.8104 (p0) REVERT: C 254 LYS cc_start: 0.8757 (tptp) cc_final: 0.8448 (tppt) REVERT: C 255 SER cc_start: 0.8590 (m) cc_final: 0.7521 (p) REVERT: C 257 GLU cc_start: 0.8272 (tm-30) cc_final: 0.8062 (tm-30) REVERT: C 258 GLU cc_start: 0.8710 (mp0) cc_final: 0.7921 (mp0) REVERT: C 262 LYS cc_start: 0.8808 (tmmt) cc_final: 0.8441 (ptpt) REVERT: C 267 GLU cc_start: 0.7635 (tm-30) cc_final: 0.7421 (tm-30) REVERT: C 271 LYS cc_start: 0.9016 (tmtt) cc_final: 0.8762 (tmtt) REVERT: C 272 HIS cc_start: 0.8974 (m-70) cc_final: 0.8324 (m-70) REVERT: C 274 LYS cc_start: 0.8980 (tptt) cc_final: 0.8399 (tptt) REVERT: C 286 HIS cc_start: 0.8334 (t-90) cc_final: 0.7651 (t-170) REVERT: C 288 LEU cc_start: 0.9210 (mt) cc_final: 0.8953 (mt) REVERT: C 289 LYS cc_start: 0.9358 (ptpt) cc_final: 0.9067 (pttm) REVERT: C 290 ASN cc_start: 0.8464 (m110) cc_final: 0.7768 (m110) REVERT: C 295 ASP cc_start: 0.8492 (t0) cc_final: 0.7652 (t0) REVERT: C 298 CYS cc_start: 0.9298 (t) cc_final: 0.9018 (t) REVERT: C 299 MET cc_start: 0.9225 (mmp) cc_final: 0.8977 (mmm) REVERT: C 301 LYS cc_start: 0.8834 (pttm) cc_final: 0.8377 (pptt) REVERT: C 303 PHE cc_start: 0.9095 (m-80) cc_final: 0.8565 (m-80) REVERT: C 311 LYS cc_start: 0.8860 (mptt) cc_final: 0.8412 (tptt) REVERT: C 316 CYS cc_start: 0.9069 (p) cc_final: 0.8863 (p) REVERT: C 322 ARG cc_start: 0.8526 (mtm180) cc_final: 0.8274 (ptp-170) REVERT: C 326 LYS cc_start: 0.9147 (pttm) cc_final: 0.8923 (pttp) REVERT: C 343 GLN cc_start: 0.8700 (pt0) cc_final: 0.8191 (pp30) REVERT: C 349 LYS cc_start: 0.9496 (pptt) cc_final: 0.9165 (pptt) REVERT: C 351 ARG cc_start: 0.9065 (ptm-80) cc_final: 0.8073 (ptt-90) REVERT: C 354 ARG cc_start: 0.9242 (ptt90) cc_final: 0.8828 (ptt-90) REVERT: C 355 PHE cc_start: 0.9208 (m-10) cc_final: 0.8929 (m-80) REVERT: C 361 ASN cc_start: 0.8926 (m-40) cc_final: 0.8444 (p0) REVERT: C 363 ASP cc_start: 0.8404 (t70) cc_final: 0.7310 (p0) REVERT: C 365 LEU cc_start: 0.9248 (tp) cc_final: 0.8865 (tp) REVERT: C 367 LYS cc_start: 0.8854 (ttpp) cc_final: 0.8487 (ttpp) REVERT: C 370 ILE cc_start: 0.9284 (pt) cc_final: 0.8735 (pt) REVERT: C 374 PHE cc_start: 0.8779 (m-10) cc_final: 0.8413 (m-80) REVERT: C 378 LEU cc_start: 0.8932 (mt) cc_final: 0.8395 (mt) REVERT: C 391 PHE cc_start: 0.8742 (t80) cc_final: 0.8204 (t80) REVERT: C 411 ILE cc_start: 0.8686 (tt) cc_final: 0.8461 (pt) REVERT: C 413 ASP cc_start: 0.8173 (m-30) cc_final: 0.7534 (m-30) REVERT: C 416 MET cc_start: 0.8277 (ppp) cc_final: 0.7657 (ppp) REVERT: C 420 ARG cc_start: 0.8857 (mtp-110) cc_final: 0.8144 (ttm110) REVERT: C 422 MET cc_start: 0.8039 (tpt) cc_final: 0.7797 (mmm) REVERT: C 432 TYR cc_start: 0.8572 (t80) cc_final: 0.8075 (t80) REVERT: C 434 GLN cc_start: 0.8680 (mt0) cc_final: 0.8113 (mt0) REVERT: C 454 MET cc_start: 0.9136 (ptp) cc_final: 0.8618 (ptp) REVERT: C 484 MET cc_start: 0.6150 (ttt) cc_final: 0.5799 (ttt) REVERT: C 603 MET cc_start: 0.8567 (mmp) cc_final: 0.7882 (ptm) REVERT: C 625 ARG cc_start: 0.8474 (mtp180) cc_final: 0.8256 (tpt90) REVERT: C 659 PHE cc_start: 0.7825 (m-10) cc_final: 0.7509 (m-10) REVERT: C 692 ARG cc_start: 0.8682 (tpp-160) cc_final: 0.8002 (tpp-160) REVERT: C 694 LYS cc_start: 0.9315 (ptpt) cc_final: 0.9030 (pttp) REVERT: C 700 LYS cc_start: 0.9036 (ptmt) cc_final: 0.8557 (ptmm) REVERT: C 734 PHE cc_start: 0.8378 (p90) cc_final: 0.6845 (p90) REVERT: B 10 ASN cc_start: 0.7139 (t0) cc_final: 0.6743 (t0) REVERT: B 12 GLU cc_start: 0.8194 (mp0) cc_final: 0.7973 (pm20) REVERT: B 19 GLU cc_start: 0.8541 (tm-30) cc_final: 0.8306 (tm-30) REVERT: B 22 LYS cc_start: 0.8759 (tppt) cc_final: 0.8083 (tppt) REVERT: B 26 GLU cc_start: 0.8441 (mt-10) cc_final: 0.8133 (mt-10) REVERT: B 28 GLN cc_start: 0.8572 (tm-30) cc_final: 0.8244 (tm-30) REVERT: B 30 PHE cc_start: 0.7903 (m-80) cc_final: 0.7500 (m-80) REVERT: B 45 HIS cc_start: 0.6977 (m170) cc_final: 0.6491 (m-70) REVERT: B 49 LEU cc_start: 0.7796 (mt) cc_final: 0.7452 (mt) REVERT: B 73 HIS cc_start: 0.7675 (m-70) cc_final: 0.7362 (m-70) REVERT: B 76 ASN cc_start: 0.8581 (m110) cc_final: 0.8122 (m-40) REVERT: B 96 MET cc_start: 0.7656 (pmm) cc_final: 0.7134 (pmm) REVERT: B 103 GLN cc_start: 0.8200 (tp40) cc_final: 0.7410 (tp40) REVERT: B 104 LEU cc_start: 0.8744 (tp) cc_final: 0.8371 (tp) REVERT: B 106 GLU cc_start: 0.7992 (tt0) cc_final: 0.7750 (tt0) REVERT: B 111 LEU cc_start: 0.8402 (mp) cc_final: 0.8135 (mp) REVERT: B 114 GLU cc_start: 0.7727 (mp0) cc_final: 0.7481 (mp0) REVERT: B 117 LEU cc_start: 0.8825 (tp) cc_final: 0.8457 (tp) REVERT: B 118 GLN cc_start: 0.8444 (tm-30) cc_final: 0.8182 (tm-30) REVERT: B 121 ARG cc_start: 0.8031 (ttm170) cc_final: 0.7676 (ttp-110) REVERT: B 124 LEU cc_start: 0.8393 (mt) cc_final: 0.7829 (mt) REVERT: B 127 LYS cc_start: 0.9048 (mmtt) cc_final: 0.8709 (mmtt) REVERT: B 128 ILE cc_start: 0.8930 (mm) cc_final: 0.8716 (mm) REVERT: B 132 ASN cc_start: 0.8077 (p0) cc_final: 0.7678 (p0) REVERT: B 135 ARG cc_start: 0.8279 (ttp-110) cc_final: 0.8008 (ttp80) REVERT: B 136 LEU cc_start: 0.8443 (mp) cc_final: 0.8018 (mp) REVERT: B 141 ASP cc_start: 0.8754 (t0) cc_final: 0.8486 (t0) REVERT: B 146 GLU cc_start: 0.7884 (pm20) cc_final: 0.7319 (pm20) REVERT: B 149 LYS cc_start: 0.8627 (tttt) cc_final: 0.8036 (tttt) REVERT: B 150 GLN cc_start: 0.8638 (mm110) cc_final: 0.8263 (mm-40) REVERT: B 153 LYS cc_start: 0.8953 (tttt) cc_final: 0.8474 (tptt) REVERT: B 155 MET cc_start: 0.8300 (tpp) cc_final: 0.7795 (tpp) REVERT: B 157 GLU cc_start: 0.8237 (mm-30) cc_final: 0.7365 (mm-30) REVERT: B 158 HIS cc_start: 0.8364 (t-90) cc_final: 0.8047 (t-90) REVERT: B 164 TYR cc_start: 0.8204 (p90) cc_final: 0.7941 (p90) REVERT: B 166 GLN cc_start: 0.8007 (mp10) cc_final: 0.7735 (mp10) REVERT: B 169 PHE cc_start: 0.8865 (t80) cc_final: 0.8283 (t80) REVERT: B 170 MET cc_start: 0.8446 (mpp) cc_final: 0.8158 (mpp) REVERT: B 171 GLN cc_start: 0.9038 (pt0) cc_final: 0.8652 (pp30) REVERT: B 179 ASP cc_start: 0.8281 (p0) cc_final: 0.8019 (p0) REVERT: B 184 ASP cc_start: 0.7771 (p0) cc_final: 0.7273 (m-30) REVERT: B 191 GLU cc_start: 0.7339 (pp20) cc_final: 0.6089 (tm-30) REVERT: B 195 ARG cc_start: 0.8749 (ttp-170) cc_final: 0.8266 (ttp-170) REVERT: B 199 MET cc_start: 0.8925 (mmp) cc_final: 0.8718 (mmm) REVERT: B 208 SER cc_start: 0.8373 (p) cc_final: 0.8152 (p) REVERT: B 256 PHE cc_start: 0.7476 (t80) cc_final: 0.7047 (t80) REVERT: B 257 PHE cc_start: 0.7967 (m-80) cc_final: 0.6429 (m-80) REVERT: B 258 LYS cc_start: 0.8073 (tppt) cc_final: 0.7725 (tppt) REVERT: B 260 ARG cc_start: 0.4946 (mpt180) cc_final: 0.3560 (mmt-90) REVERT: B 270 ILE cc_start: 0.8675 (mt) cc_final: 0.8421 (mt) REVERT: B 291 GLN cc_start: 0.8613 (mp10) cc_final: 0.8289 (mp10) REVERT: B 296 TYR cc_start: 0.8544 (m-80) cc_final: 0.7442 (m-80) REVERT: B 306 HIS cc_start: 0.8256 (m-70) cc_final: 0.7898 (m90) REVERT: B 348 ASN cc_start: 0.8516 (p0) cc_final: 0.8311 (p0) REVERT: B 350 PHE cc_start: 0.7957 (t80) cc_final: 0.7633 (t80) REVERT: B 352 TRP cc_start: 0.8652 (t60) cc_final: 0.8316 (t60) REVERT: B 353 PHE cc_start: 0.8659 (t80) cc_final: 0.8431 (t80) REVERT: B 357 GLN cc_start: 0.8288 (mp10) cc_final: 0.7974 (mp10) REVERT: B 361 PHE cc_start: 0.8118 (m-10) cc_final: 0.7526 (m-10) REVERT: B 366 MET cc_start: 0.8777 (mtm) cc_final: 0.8305 (mtm) REVERT: B 368 PHE cc_start: 0.8464 (m-80) cc_final: 0.7886 (m-80) REVERT: B 375 LEU cc_start: 0.8502 (mt) cc_final: 0.8196 (mt) REVERT: B 452 MET cc_start: 0.7470 (ppp) cc_final: 0.7262 (ppp) REVERT: B 503 ASP cc_start: 0.7928 (m-30) cc_final: 0.6645 (p0) REVERT: B 526 ARG cc_start: 0.7328 (mmt-90) cc_final: 0.7089 (mmm160) REVERT: B 537 PHE cc_start: 0.8591 (t80) cc_final: 0.8329 (t80) REVERT: B 573 TRP cc_start: 0.7434 (p90) cc_final: 0.6459 (p90) REVERT: H 425 LEU cc_start: 0.5640 (tt) cc_final: 0.5377 (mp) REVERT: H 476 GLU cc_start: 0.8501 (mt-10) cc_final: 0.8106 (tm-30) REVERT: H 484 ILE cc_start: 0.8942 (tp) cc_final: 0.8438 (pt) REVERT: H 487 PHE cc_start: 0.9046 (m-10) cc_final: 0.8385 (m-10) REVERT: H 537 GLU cc_start: 0.8680 (pt0) cc_final: 0.7721 (tm-30) REVERT: H 542 ARG cc_start: 0.8516 (ttp80) cc_final: 0.7947 (ttp80) REVERT: H 551 LYS cc_start: 0.8648 (pptt) cc_final: 0.8174 (pttm) REVERT: F 34 TRP cc_start: 0.8122 (t-100) cc_final: 0.7829 (t-100) REVERT: F 38 LYS cc_start: 0.8157 (mtmt) cc_final: 0.7480 (mttp) REVERT: F 39 ASN cc_start: 0.8252 (m110) cc_final: 0.7544 (m110) REVERT: F 41 ILE cc_start: 0.8576 (mm) cc_final: 0.8229 (mm) REVERT: F 42 GLN cc_start: 0.8518 (mt0) cc_final: 0.8105 (mt0) REVERT: F 45 GLN cc_start: 0.8690 (mm110) cc_final: 0.8362 (mp10) REVERT: F 46 ARG cc_start: 0.8541 (mtt180) cc_final: 0.8047 (mtt180) REVERT: F 47 LYS cc_start: 0.8837 (mmmt) cc_final: 0.8437 (tptp) REVERT: F 53 SER cc_start: 0.8195 (t) cc_final: 0.7276 (p) REVERT: F 55 GLU cc_start: 0.8422 (mp0) cc_final: 0.8042 (mp0) REVERT: F 56 GLU cc_start: 0.8464 (pt0) cc_final: 0.7462 (pp20) REVERT: F 57 LEU cc_start: 0.8802 (mt) cc_final: 0.7630 (mt) REVERT: F 59 ARG cc_start: 0.8639 (mtp180) cc_final: 0.8340 (mtp180) REVERT: F 60 ASN cc_start: 0.8505 (m-40) cc_final: 0.7498 (m110) REVERT: F 64 MET cc_start: 0.8436 (mtt) cc_final: 0.7245 (mtt) REVERT: F 67 HIS cc_start: 0.8627 (m-70) cc_final: 0.7991 (m-70) REVERT: F 68 LYS cc_start: 0.8952 (mmpt) cc_final: 0.8690 (mptt) REVERT: F 69 HIS cc_start: 0.8709 (m90) cc_final: 0.7961 (m90) REVERT: F 71 GLU cc_start: 0.8418 (pm20) cc_final: 0.7991 (pm20) REVERT: F 72 LYS cc_start: 0.8947 (pptt) cc_final: 0.7873 (ptpt) REVERT: F 73 LEU cc_start: 0.8702 (tt) cc_final: 0.8172 (pp) REVERT: F 79 GLU cc_start: 0.8625 (tm-30) cc_final: 0.8282 (tm-30) REVERT: F 80 VAL cc_start: 0.8996 (t) cc_final: 0.8575 (p) REVERT: F 91 GLU cc_start: 0.7503 (mt-10) cc_final: 0.6938 (tm-30) REVERT: F 107 GLN cc_start: 0.8167 (tp40) cc_final: 0.7139 (tp40) REVERT: F 111 ASP cc_start: 0.8456 (m-30) cc_final: 0.7504 (m-30) REVERT: F 112 HIS cc_start: 0.7767 (t70) cc_final: 0.6450 (t70) REVERT: F 116 MET cc_start: 0.7726 (ptm) cc_final: 0.7138 (ptm) REVERT: F 121 ASP cc_start: 0.8444 (m-30) cc_final: 0.8153 (m-30) REVERT: F 128 ARG cc_start: 0.7774 (mmp80) cc_final: 0.7253 (tpp80) REVERT: F 130 TYR cc_start: 0.7724 (t80) cc_final: 0.7070 (t80) REVERT: F 133 GLN cc_start: 0.8900 (tt0) cc_final: 0.8591 (tt0) REVERT: F 141 ASN cc_start: 0.7937 (m110) cc_final: 0.7717 (p0) REVERT: F 145 ILE cc_start: 0.7706 (tt) cc_final: 0.7441 (tt) REVERT: F 149 ASP cc_start: 0.7725 (m-30) cc_final: 0.7390 (m-30) REVERT: F 154 TYR cc_start: 0.7568 (t80) cc_final: 0.6852 (t80) REVERT: F 162 ARG cc_start: 0.8854 (ptm160) cc_final: 0.8412 (ptm160) REVERT: F 163 GLN cc_start: 0.8660 (mm-40) cc_final: 0.8203 (pp30) REVERT: F 168 MET cc_start: 0.8480 (ptp) cc_final: 0.8125 (ptp) REVERT: F 171 ARG cc_start: 0.8715 (ptm160) cc_final: 0.8088 (ptm-80) REVERT: F 172 GLU cc_start: 0.8438 (mm-30) cc_final: 0.7880 (tp30) REVERT: F 174 LYS cc_start: 0.9015 (mtmm) cc_final: 0.8771 (mmtm) REVERT: F 180 ARG cc_start: 0.8642 (ptp-110) cc_final: 0.8100 (mtp180) REVERT: F 185 ASN cc_start: 0.8529 (m110) cc_final: 0.8303 (m-40) REVERT: F 189 MET cc_start: 0.8162 (ppp) cc_final: 0.7643 (ppp) REVERT: F 190 LEU cc_start: 0.8389 (mt) cc_final: 0.7885 (mt) REVERT: F 193 LEU cc_start: 0.8826 (mt) cc_final: 0.8347 (mt) REVERT: F 199 SER cc_start: 0.8593 (m) cc_final: 0.8022 (p) REVERT: F 202 GLU cc_start: 0.8322 (mm-30) cc_final: 0.7376 (mm-30) REVERT: F 205 PHE cc_start: 0.8251 (t80) cc_final: 0.7797 (t80) REVERT: F 209 PHE cc_start: 0.8239 (t80) cc_final: 0.7669 (t80) REVERT: F 216 PHE cc_start: 0.8536 (t80) cc_final: 0.8305 (t80) REVERT: F 219 MET cc_start: 0.8466 (mpp) cc_final: 0.8008 (mpp) REVERT: F 224 PHE cc_start: 0.8659 (m-10) cc_final: 0.8445 (m-10) REVERT: F 234 ILE cc_start: 0.8886 (pt) cc_final: 0.8426 (pt) REVERT: F 235 LYS cc_start: 0.8998 (mmmt) cc_final: 0.8612 (mmtm) REVERT: F 245 ILE cc_start: 0.8300 (mm) cc_final: 0.7898 (mt) REVERT: F 246 GLU cc_start: 0.8011 (pp20) cc_final: 0.7390 (tm-30) REVERT: F 249 MET cc_start: 0.8652 (mtm) cc_final: 0.8206 (mtm) REVERT: F 250 HIS cc_start: 0.8841 (m-70) cc_final: 0.8028 (m-70) REVERT: F 259 PRO cc_start: 0.8906 (Cg_exo) cc_final: 0.8589 (Cg_endo) REVERT: F 274 LYS cc_start: 0.8322 (pttm) cc_final: 0.8079 (ptpp) REVERT: F 286 HIS cc_start: 0.8299 (t-170) cc_final: 0.7921 (t-170) REVERT: F 287 MET cc_start: 0.8580 (tmm) cc_final: 0.8139 (tpp) REVERT: F 294 GLU cc_start: 0.8132 (pm20) cc_final: 0.7909 (pm20) REVERT: F 295 ASP cc_start: 0.8630 (t0) cc_final: 0.8161 (t0) REVERT: F 298 CYS cc_start: 0.8815 (t) cc_final: 0.8612 (t) REVERT: F 299 MET cc_start: 0.8994 (mmp) cc_final: 0.8616 (mmm) REVERT: F 300 TYR cc_start: 0.7680 (t80) cc_final: 0.6683 (t80) REVERT: F 302 LEU cc_start: 0.9204 (mt) cc_final: 0.8010 (mt) REVERT: F 303 PHE cc_start: 0.8830 (m-10) cc_final: 0.8008 (m-80) REVERT: F 305 ARG cc_start: 0.8669 (mtm-85) cc_final: 0.8334 (mtm-85) REVERT: F 310 LEU cc_start: 0.9177 (mp) cc_final: 0.8875 (mm) REVERT: F 313 MET cc_start: 0.9078 (ptt) cc_final: 0.8693 (ptt) REVERT: F 314 CYS cc_start: 0.8837 (p) cc_final: 0.7599 (p) REVERT: F 317 MET cc_start: 0.8731 (ppp) cc_final: 0.8280 (ppp) REVERT: F 320 TYR cc_start: 0.8563 (t80) cc_final: 0.8326 (t80) REVERT: F 323 GLU cc_start: 0.8998 (tm-30) cc_final: 0.8691 (tm-30) REVERT: F 326 LYS cc_start: 0.9198 (mptt) cc_final: 0.8617 (mmtm) REVERT: F 328 LEU cc_start: 0.9052 (tp) cc_final: 0.8764 (tp) REVERT: F 342 ILE cc_start: 0.9345 (tt) cc_final: 0.8832 (pt) REVERT: F 343 GLN cc_start: 0.9150 (mm-40) cc_final: 0.8424 (mm110) REVERT: F 351 ARG cc_start: 0.8778 (ptm-80) cc_final: 0.8007 (ppt170) REVERT: F 354 ARG cc_start: 0.8812 (ptp-170) cc_final: 0.8364 (ptp90) REVERT: F 363 ASP cc_start: 0.8706 (t70) cc_final: 0.6038 (t70) REVERT: F 366 PHE cc_start: 0.8963 (m-80) cc_final: 0.7494 (m-80) REVERT: F 367 LYS cc_start: 0.9214 (ptmm) cc_final: 0.8818 (ptpp) REVERT: F 374 PHE cc_start: 0.8500 (m-10) cc_final: 0.8169 (m-80) REVERT: F 376 TYR cc_start: 0.7500 (t80) cc_final: 0.7280 (t80) REVERT: F 409 GLU cc_start: 0.8442 (tm-30) cc_final: 0.7965 (tm-30) REVERT: F 413 ASP cc_start: 0.8513 (m-30) cc_final: 0.7704 (m-30) REVERT: F 416 MET cc_start: 0.8269 (ppp) cc_final: 0.7827 (ppp) REVERT: F 428 PHE cc_start: 0.8703 (t80) cc_final: 0.8496 (t80) REVERT: F 429 GLU cc_start: 0.8362 (pp20) cc_final: 0.8057 (pp20) REVERT: F 430 ARG cc_start: 0.8868 (tpt170) cc_final: 0.8645 (tpm170) REVERT: F 433 LYS cc_start: 0.9274 (pttt) cc_final: 0.8925 (pttm) REVERT: F 450 SER cc_start: 0.8740 (t) cc_final: 0.8067 (p) REVERT: F 453 ASN cc_start: 0.9183 (m110) cc_final: 0.8932 (m110) REVERT: F 454 MET cc_start: 0.8643 (ptt) cc_final: 0.8399 (ptp) REVERT: F 461 GLU cc_start: 0.7291 (tp30) cc_final: 0.6773 (tp30) REVERT: F 473 MET cc_start: 0.7934 (mmm) cc_final: 0.7719 (mmt) REVERT: F 484 MET cc_start: 0.7986 (ttt) cc_final: 0.7451 (tpt) REVERT: F 535 PHE cc_start: 0.9017 (t80) cc_final: 0.8653 (t80) REVERT: F 554 MET cc_start: 0.5743 (ptp) cc_final: 0.5464 (ppp) REVERT: F 629 ARG cc_start: 0.8574 (mtt90) cc_final: 0.8239 (ptp-110) REVERT: F 685 ASP cc_start: 0.8295 (t0) cc_final: 0.7913 (t0) REVERT: F 690 GLU cc_start: 0.8778 (tm-30) cc_final: 0.8492 (tm-30) REVERT: F 699 ARG cc_start: 0.8822 (mtp85) cc_final: 0.8427 (mtt180) REVERT: F 700 LYS cc_start: 0.9046 (mttt) cc_final: 0.8699 (mtmm) REVERT: F 702 GLU cc_start: 0.8904 (mt-10) cc_final: 0.8553 (mt-10) REVERT: F 733 ARG cc_start: 0.8305 (mmt-90) cc_final: 0.8089 (mmp80) REVERT: F 734 PHE cc_start: 0.8638 (p90) cc_final: 0.8037 (p90) REVERT: D 22 PHE cc_start: 0.7117 (m-80) cc_final: 0.6897 (m-80) outliers start: 1 outliers final: 0 residues processed: 937 average time/residue: 0.4607 time to fit residues: 655.1564 Evaluate side-chains 885 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 885 time to evaluate : 3.091 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 69 optimal weight: 2.9990 chunk 283 optimal weight: 1.9990 chunk 101 optimal weight: 1.9990 chunk 344 optimal weight: 0.9980 chunk 39 optimal weight: 1.9990 chunk 163 optimal weight: 0.5980 chunk 107 optimal weight: 0.9980 chunk 10 optimal weight: 0.9980 chunk 110 optimal weight: 0.8980 chunk 298 optimal weight: 0.3980 chunk 207 optimal weight: 0.4980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 20 GLN A 27 GLN A 83 GLN ** A 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 407 HIS ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 160 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 664 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 316 ASN ** B 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 188 GLN F 228 ASN F 435 HIS ** F 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 593 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4435 r_free = 0.4435 target = 0.185352 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3950 r_free = 0.3950 target = 0.144382 restraints weight = 74850.390| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.4016 r_free = 0.4016 target = 0.149392 restraints weight = 42166.094| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.4058 r_free = 0.4058 target = 0.152736 restraints weight = 27579.327| |-----------------------------------------------------------------------------| r_work (final): 0.4015 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6675 moved from start: 0.6764 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 29233 Z= 0.162 Angle : 0.736 11.573 39417 Z= 0.389 Chirality : 0.046 0.209 4306 Planarity : 0.005 0.080 5063 Dihedral : 5.072 79.326 3863 Min Nonbonded Distance : 2.356 Molprobity Statistics. All-atom Clashscore : 17.10 Ramachandran Plot: Outliers : 0.32 % Allowed : 8.78 % Favored : 90.91 % Rotamer: Outliers : 0.03 % Allowed : 0.22 % Favored : 99.75 % 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: -1.42 (0.14), residues: 3475 helix: 0.26 (0.13), residues: 1633 sheet: -0.73 (0.28), residues: 343 loop : -2.40 (0.16), residues: 1499 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.002 TRP A 201 HIS 0.009 0.001 HIS A 306 PHE 0.027 0.002 PHE B 256 TYR 0.042 0.002 TYR B 381 ARG 0.009 0.001 ARG C 266 Details of bonding type rmsd hydrogen bonds : bond 0.03973 ( 1434) hydrogen bonds : angle 5.15016 ( 4152) metal coordination : bond 0.00380 ( 22) metal coordination : angle 1.07171 ( 12) covalent geometry : bond 0.00334 (29211) covalent geometry : angle 0.73592 (39405) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 12895.66 seconds wall clock time: 225 minutes 30.68 seconds (13530.68 seconds total)