Starting phenix.real_space_refine on Tue Aug 26 00:24:47 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8h36_34452/08_2025/8h36_34452.cif Found real_map, /net/cci-nas-00/data/ceres_data/8h36_34452/08_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 { model { file = "/net/cci-nas-00/data/ceres_data/8h36_34452/08_2025/8h36_34452.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8h36_34452/08_2025/8h36_34452.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8h36_34452/08_2025/8h36_34452.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8h36_34452/08_2025/8h36_34452.map" } resolution = 4.6 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 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): 0.04s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 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: 7.50, per 1000 atoms: 0.26 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: 2.44 Conformation dependent library (CDL) restraints added in 1.2 seconds Enol-peptide restraints added in 715.3 nanoseconds 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: 1.11 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: 6.30 Time building geometry restraints manager: 3.26 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: 3.560 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.070 Construct map_model_manager: 0.020 Extract box with map and model: 0.440 Check model and map are aligned: 0.090 Set scattering table: 0.080 Process input model: 31.400 Find NCS groups from input model: 0.430 Set up NCS constraints: 0.060 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.360 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 37.520 ------------------------------------------------------------------------------- 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 values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -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 ARG 0.007 0.000 ARG H 358 TYR 0.018 0.001 TYR G 698 PHE 0.008 0.001 PHE H 398 TRP 0.018 0.001 TRP E 35 HIS 0.011 0.001 HIS C 701 Details of bonding type rmsd covalent geometry : bond 0.00768 (29211) covalent geometry : angle 1.03305 (39405) hydrogen bonds : bond 0.17008 ( 1434) hydrogen bonds : angle 6.97811 ( 4152) metal coordination : bond 0.15828 ( 22) metal coordination : angle 17.85190 ( 12) *********************** 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 : 1.146 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: 0.2161 time to fit residues: 437.9295 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 : 1.095 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 197 optimal weight: 0.7980 chunk 215 optimal weight: 3.9990 chunk 20 optimal weight: 1.9990 chunk 132 optimal weight: 0.9990 chunk 261 optimal weight: 0.8980 chunk 248 optimal weight: 7.9990 chunk 207 optimal weight: 0.3980 chunk 155 optimal weight: 7.9990 chunk 244 optimal weight: 2.9990 chunk 183 optimal weight: 0.0470 chunk 298 optimal weight: 2.9990 overall best weight: 0.6280 ------------------------------------------------------------------------------- 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 586 GLN G 591 GLN ** G 699 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 705 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 706 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 84 HIS C 106 ASN C 163 GLN C 218 GLN C 222 GLN C 228 ASN C 242 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 641 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 657 HIS C 718 GLN B 230 GLN B 278 ASN ** B 316 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 242 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 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 593 GLN 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: 51 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4543 r_free = 0.4543 target = 0.190081 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.4007 r_free = 0.4007 target = 0.144655 restraints weight = 78147.443| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.4074 r_free = 0.4074 target = 0.150046 restraints weight = 45597.089| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.4121 r_free = 0.4121 target = 0.153898 restraints weight = 30571.035| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.4154 r_free = 0.4154 target = 0.156717 restraints weight = 22204.000| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.4175 r_free = 0.4175 target = 0.158556 restraints weight = 17109.961| |-----------------------------------------------------------------------------| r_work (final): 0.4110 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6462 moved from start: 0.3419 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 29233 Z= 0.178 Angle : 0.711 8.510 39417 Z= 0.379 Chirality : 0.046 0.228 4306 Planarity : 0.005 0.096 5063 Dihedral : 4.576 64.616 3863 Min Nonbonded Distance : 2.453 Molprobity Statistics. All-atom Clashscore : 14.94 Ramachandran Plot: Outliers : 0.52 % Allowed : 7.60 % Favored : 91.88 % Rotamer: Outliers : 0.16 % Allowed : 3.57 % Favored : 96.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.96 (0.14), residues: 3475 helix: -0.21 (0.12), residues: 1637 sheet: -0.73 (0.27), residues: 337 loop : -2.73 (0.15), residues: 1501 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.019 0.001 ARG H 472 TYR 0.041 0.002 TYR G 463 PHE 0.024 0.002 PHE F 217 TRP 0.024 0.002 TRP D 35 HIS 0.010 0.001 HIS F 701 Details of bonding type rmsd covalent geometry : bond 0.00354 (29211) covalent geometry : angle 0.71000 (39405) hydrogen bonds : bond 0.04546 ( 1434) hydrogen bonds : angle 5.22924 ( 4152) metal coordination : bond 0.01252 ( 22) metal coordination : angle 2.46180 ( 12) *********************** 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 955 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 950 time to evaluate : 1.247 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: 0.6798 (OUTLIER) cc_final: 0.6435 (t0) REVERT: A 12 GLU cc_start: 0.8039 (pm20) cc_final: 0.7762 (pm20) REVERT: A 13 TYR cc_start: 0.8382 (t80) cc_final: 0.8040 (t80) REVERT: A 20 GLN cc_start: 0.8132 (tp40) cc_final: 0.7546 (tp-100) REVERT: A 23 LEU cc_start: 0.7944 (tt) cc_final: 0.7215 (tt) REVERT: A 30 PHE cc_start: 0.6332 (m-80) cc_final: 0.5432 (m-80) REVERT: A 32 ASP cc_start: 0.7003 (p0) cc_final: 0.6598 (p0) REVERT: A 37 VAL cc_start: 0.6953 (m) cc_final: 0.6134 (p) REVERT: A 38 GLU cc_start: 0.6806 (pm20) cc_final: 0.6519 (pm20) REVERT: A 40 THR cc_start: 0.7495 (p) cc_final: 0.7037 (p) REVERT: A 42 PHE cc_start: 0.7361 (m-80) cc_final: 0.7064 (m-80) REVERT: A 78 ASP cc_start: 0.8243 (t0) cc_final: 0.7957 (t70) REVERT: A 82 LEU cc_start: 0.8555 (tp) cc_final: 0.8350 (tp) REVERT: A 83 GLN cc_start: 0.8638 (tp40) cc_final: 0.8393 (mm-40) REVERT: A 105 TYR cc_start: 0.8088 (t80) cc_final: 0.7147 (t80) REVERT: A 106 GLU cc_start: 0.8621 (tt0) cc_final: 0.7905 (tm-30) REVERT: A 117 LEU cc_start: 0.8566 (mt) cc_final: 0.8026 (mm) REVERT: A 120 CYS cc_start: 0.9005 (m) cc_final: 0.8254 (p) REVERT: A 121 ARG cc_start: 0.8488 (ttm170) cc_final: 0.8202 (ttm-80) REVERT: A 122 GLU cc_start: 0.8398 (pp20) cc_final: 0.8174 (pp20) REVERT: A 124 LEU cc_start: 0.9053 (mt) cc_final: 0.8463 (pp) REVERT: A 133 CYS cc_start: 0.8273 (p) cc_final: 0.7170 (t) REVERT: A 134 VAL cc_start: 0.8654 (t) cc_final: 0.8335 (p) REVERT: A 139 PHE cc_start: 0.8180 (t80) cc_final: 0.7422 (t80) REVERT: A 141 ASP cc_start: 0.8635 (t0) cc_final: 0.8299 (t70) REVERT: A 146 GLU cc_start: 0.7921 (pm20) cc_final: 0.7345 (pm20) REVERT: A 155 MET cc_start: 0.8076 (tpp) cc_final: 0.7568 (tpp) REVERT: A 157 GLU cc_start: 0.8031 (mm-30) cc_final: 0.7574 (mm-30) REVERT: A 169 PHE cc_start: 0.8571 (t80) cc_final: 0.7819 (t80) REVERT: A 181 LEU cc_start: 0.8958 (mt) cc_final: 0.8578 (mt) REVERT: A 184 ASP cc_start: 0.7830 (p0) cc_final: 0.7287 (t0) REVERT: A 191 GLU cc_start: 0.7569 (pp20) cc_final: 0.7191 (pp20) REVERT: A 195 ARG cc_start: 0.8751 (mmp-170) cc_final: 0.8545 (mmp80) REVERT: A 201 TRP cc_start: 0.8030 (t60) cc_final: 0.7625 (t60) REVERT: A 212 TYR cc_start: 0.8329 (m-10) cc_final: 0.8067 (m-10) REVERT: A 219 GLN cc_start: 0.8755 (mm-40) cc_final: 0.8082 (tp-100) REVERT: A 258 LYS cc_start: 0.8896 (ttmm) cc_final: 0.8564 (mmtm) REVERT: A 298 LEU cc_start: 0.8637 (mt) cc_final: 0.8430 (mt) REVERT: A 306 HIS cc_start: 0.7608 (p-80) cc_final: 0.6583 (p90) REVERT: A 350 PHE cc_start: 0.8162 (t80) cc_final: 0.7485 (t80) REVERT: A 354 ASP cc_start: 0.8048 (t0) cc_final: 0.7557 (m-30) REVERT: A 358 ASN cc_start: 0.8873 (m-40) cc_final: 0.8424 (m110) REVERT: A 366 MET cc_start: 0.8253 (ptp) cc_final: 0.7652 (ptt) REVERT: A 434 MET cc_start: 0.4863 (mtm) cc_final: 0.4286 (mtm) REVERT: A 439 MET cc_start: 0.4883 (ptt) cc_final: 0.1074 (ptt) REVERT: A 443 PHE cc_start: 0.7954 (t80) cc_final: 0.7659 (t80) REVERT: A 573 TRP cc_start: 0.7258 (p90) cc_final: 0.5710 (p90) REVERT: G 487 PHE cc_start: 0.8980 (m-10) cc_final: 0.8361 (m-80) REVERT: G 492 LYS cc_start: 0.7699 (tppt) cc_final: 0.7459 (tppt) REVERT: G 494 PHE cc_start: 0.8926 (m-10) cc_final: 0.8606 (m-10) REVERT: G 525 MET cc_start: 0.8370 (mmm) cc_final: 0.7839 (mmm) REVERT: G 530 LYS cc_start: 0.8881 (ttpp) cc_final: 0.8603 (tptp) REVERT: G 532 LYS cc_start: 0.8675 (mmmt) cc_final: 0.8369 (mmmt) REVERT: G 534 ARG cc_start: 0.8563 (ttt90) cc_final: 0.8308 (tpt170) REVERT: G 538 ILE cc_start: 0.9102 (pt) cc_final: 0.8891 (pt) REVERT: G 542 ARG cc_start: 0.8932 (mtm110) cc_final: 0.8669 (mtm-85) REVERT: G 563 MET cc_start: 0.0608 (mtp) cc_final: 0.0110 (mtp) REVERT: C 38 LYS cc_start: 0.9038 (mtmt) cc_final: 0.8441 (pttm) REVERT: C 39 ASN cc_start: 0.8901 (m-40) cc_final: 0.8307 (t0) REVERT: C 48 ASN cc_start: 0.7423 (m110) cc_final: 0.7149 (m-40) REVERT: C 53 SER cc_start: 0.7636 (p) cc_final: 0.6825 (p) REVERT: C 54 PHE cc_start: 0.7810 (m-10) cc_final: 0.7197 (m-10) REVERT: C 56 GLU cc_start: 0.8606 (mt-10) cc_final: 0.7982 (pt0) REVERT: C 59 ARG cc_start: 0.8471 (ttp80) cc_final: 0.7926 (ptp-110) REVERT: C 60 ASN cc_start: 0.8404 (m-40) cc_final: 0.8155 (m110) REVERT: C 69 HIS cc_start: 0.7858 (m-70) cc_final: 0.7230 (m-70) REVERT: C 73 LEU cc_start: 0.8747 (tt) cc_final: 0.8226 (tp) REVERT: C 78 ARG cc_start: 0.8956 (ttm110) cc_final: 0.8538 (ttm110) REVERT: C 83 GLU cc_start: 0.8455 (tm-30) cc_final: 0.7895 (tp30) REVERT: C 88 LYS cc_start: 0.9020 (mptt) cc_final: 0.8574 (mmmt) REVERT: C 111 ASP cc_start: 0.8931 (m-30) cc_final: 0.8652 (m-30) REVERT: C 113 GLN cc_start: 0.8559 (tt0) cc_final: 0.8314 (tt0) REVERT: C 116 MET cc_start: 0.7998 (ptm) cc_final: 0.7372 (ptm) REVERT: C 118 MET cc_start: 0.8500 (mmm) cc_final: 0.8163 (mmt) REVERT: C 124 MET cc_start: 0.6956 (ppp) cc_final: 0.5743 (ppp) REVERT: C 128 ARG cc_start: 0.8569 (mmt90) cc_final: 0.7685 (mmt90) REVERT: C 130 TYR cc_start: 0.8003 (t80) cc_final: 0.7503 (t80) REVERT: C 132 GLN cc_start: 0.8552 (pp30) cc_final: 0.8348 (pm20) REVERT: C 137 GLU cc_start: 0.7793 (pm20) cc_final: 0.7554 (pm20) REVERT: C 140 TYR cc_start: 0.8982 (t80) cc_final: 0.8546 (t80) REVERT: C 142 LEU cc_start: 0.8633 (tp) cc_final: 0.8416 (tp) REVERT: C 158 ARG cc_start: 0.8832 (ttm-80) cc_final: 0.8085 (tpp80) REVERT: C 160 HIS cc_start: 0.8072 (t70) cc_final: 0.6932 (t-90) REVERT: C 162 ARG cc_start: 0.9093 (ptm160) cc_final: 0.8251 (ttp80) REVERT: C 163 GLN cc_start: 0.8976 (mm-40) cc_final: 0.8274 (pp30) REVERT: C 167 ASP cc_start: 0.8109 (t70) cc_final: 0.7830 (t70) REVERT: C 172 GLU cc_start: 0.8264 (mm-30) cc_final: 0.7768 (mm-30) REVERT: C 173 ARG cc_start: 0.8804 (mtt180) cc_final: 0.8558 (mtm-85) REVERT: C 184 ARG cc_start: 0.8489 (ptt-90) cc_final: 0.8276 (ptm-80) REVERT: C 185 ASN cc_start: 0.8563 (m-40) cc_final: 0.8113 (t0) REVERT: C 188 GLN cc_start: 0.8478 (pt0) cc_final: 0.7840 (pp30) REVERT: C 189 MET cc_start: 0.8815 (ptp) cc_final: 0.7411 (tmm) REVERT: C 191 MET cc_start: 0.8140 (ppp) cc_final: 0.7639 (ppp) REVERT: C 193 LEU cc_start: 0.9069 (mt) cc_final: 0.8433 (mt) REVERT: C 195 LEU cc_start: 0.9051 (mt) cc_final: 0.8620 (tp) REVERT: C 198 ARG cc_start: 0.7429 (ptm160) cc_final: 0.6277 (ptp-170) REVERT: C 201 TYR cc_start: 0.8759 (t80) cc_final: 0.7613 (t80) REVERT: C 202 GLU cc_start: 0.8166 (mm-30) cc_final: 0.7695 (mm-30) REVERT: C 205 PHE cc_start: 0.8280 (t80) cc_final: 0.7675 (t80) REVERT: C 209 PHE cc_start: 0.8952 (t80) cc_final: 0.8585 (t80) REVERT: C 211 GLU cc_start: 0.8811 (pp20) cc_final: 0.8573 (pp20) REVERT: C 215 GLU cc_start: 0.8304 (pp20) cc_final: 0.7999 (mm-30) REVERT: C 216 PHE cc_start: 0.8775 (t80) cc_final: 0.8401 (t80) REVERT: C 217 PHE cc_start: 0.8887 (m-10) cc_final: 0.7978 (m-10) REVERT: C 219 MET cc_start: 0.8408 (mmp) cc_final: 0.8191 (mmt) REVERT: C 220 GLU cc_start: 0.9023 (pt0) cc_final: 0.8252 (pp20) REVERT: C 224 PHE cc_start: 0.8329 (m-10) cc_final: 0.8116 (m-10) REVERT: C 235 LYS cc_start: 0.9082 (ptpp) cc_final: 0.8844 (pttm) REVERT: C 241 ILE cc_start: 0.9182 (mm) cc_final: 0.8970 (mt) REVERT: C 243 GLU cc_start: 0.8520 (mt-10) cc_final: 0.7839 (mt-10) REVERT: C 244 GLU cc_start: 0.8678 (mm-30) cc_final: 0.8093 (tp30) REVERT: C 253 ASP cc_start: 0.8512 (t70) cc_final: 0.8153 (t70) REVERT: C 262 LYS cc_start: 0.8737 (tmmt) cc_final: 0.8504 (ttpp) REVERT: C 272 HIS cc_start: 0.8590 (m-70) cc_final: 0.8040 (m-70) REVERT: C 274 LYS cc_start: 0.8889 (tptt) cc_final: 0.8181 (tppt) REVERT: C 276 ILE cc_start: 0.8503 (pt) cc_final: 0.8088 (tp) REVERT: C 289 LYS cc_start: 0.9149 (ptpt) cc_final: 0.8928 (pttm) REVERT: C 295 ASP cc_start: 0.8578 (t0) cc_final: 0.8100 (t0) REVERT: C 298 CYS cc_start: 0.9191 (t) cc_final: 0.8663 (t) REVERT: C 299 MET cc_start: 0.8934 (mmp) cc_final: 0.8591 (mmm) REVERT: C 301 LYS cc_start: 0.8708 (pttm) cc_final: 0.8258 (pptt) REVERT: C 302 LEU cc_start: 0.9261 (mt) cc_final: 0.9004 (mt) REVERT: C 303 PHE cc_start: 0.9107 (m-80) cc_final: 0.8188 (m-80) REVERT: C 313 MET cc_start: 0.8587 (ptm) cc_final: 0.8357 (tmm) REVERT: C 315 GLU cc_start: 0.9210 (pp20) cc_final: 0.8960 (pp20) REVERT: C 316 CYS cc_start: 0.9136 (p) cc_final: 0.8755 (p) REVERT: C 317 MET cc_start: 0.8739 (ppp) cc_final: 0.8436 (ppp) REVERT: C 321 LEU cc_start: 0.8759 (tp) cc_final: 0.8349 (tp) REVERT: C 322 ARG cc_start: 0.8571 (mtm180) cc_final: 0.7999 (mtt-85) REVERT: C 343 GLN cc_start: 0.8579 (mt0) cc_final: 0.8121 (mt0) REVERT: C 347 ASP cc_start: 0.8770 (m-30) cc_final: 0.8390 (m-30) REVERT: C 348 LEU cc_start: 0.8934 (pp) cc_final: 0.8610 (pp) REVERT: C 349 LYS cc_start: 0.9483 (pptt) cc_final: 0.9204 (pptt) REVERT: C 351 ARG cc_start: 0.8961 (ptm-80) cc_final: 0.8654 (ptt-90) REVERT: C 355 PHE cc_start: 0.9216 (m-10) cc_final: 0.8966 (m-10) REVERT: C 356 LEU cc_start: 0.9340 (tt) cc_final: 0.9056 (tp) REVERT: C 361 ASN cc_start: 0.8512 (m-40) cc_final: 0.8270 (m-40) REVERT: C 365 LEU cc_start: 0.9375 (tp) cc_final: 0.9083 (tp) REVERT: C 367 LYS cc_start: 0.8859 (ttpp) cc_final: 0.8583 (pttm) REVERT: C 370 ILE cc_start: 0.9387 (pt) cc_final: 0.8926 (pt) REVERT: C 373 ASP cc_start: 0.8181 (t70) cc_final: 0.7472 (t0) REVERT: C 374 PHE cc_start: 0.8596 (m-10) cc_final: 0.8146 (m-80) REVERT: C 376 TYR cc_start: 0.7789 (t80) cc_final: 0.7407 (t80) REVERT: C 412 LEU cc_start: 0.8889 (mt) cc_final: 0.8244 (pp) REVERT: C 413 ASP cc_start: 0.7970 (m-30) cc_final: 0.7147 (m-30) REVERT: C 416 MET cc_start: 0.7860 (ppp) cc_final: 0.7315 (ppp) REVERT: C 430 ARG cc_start: 0.9239 (tpp-160) cc_final: 0.8852 (tpp80) REVERT: C 450 SER cc_start: 0.7764 (t) cc_final: 0.7289 (p) REVERT: C 454 MET cc_start: 0.9169 (mmt) cc_final: 0.8895 (tmm) REVERT: C 532 PHE cc_start: 0.8844 (t80) cc_final: 0.8099 (t80) REVERT: C 536 ARG cc_start: 0.8775 (ttt180) cc_final: 0.8185 (ttp-110) REVERT: C 599 MET cc_start: 0.7037 (mtm) cc_final: 0.6418 (mtt) REVERT: C 625 ARG cc_start: 0.8763 (mtp180) cc_final: 0.8456 (tpt170) REVERT: C 694 LYS cc_start: 0.9245 (ptpt) cc_final: 0.8939 (ptmm) REVERT: B 19 GLU cc_start: 0.8515 (pp20) cc_final: 0.8225 (pp20) REVERT: B 20 GLN cc_start: 0.8619 (tp40) cc_final: 0.8400 (tp-100) REVERT: B 25 TYR cc_start: 0.8145 (t80) cc_final: 0.7941 (t80) REVERT: B 27 GLN cc_start: 0.7652 (tp40) cc_final: 0.7042 (tp40) REVERT: B 28 GLN cc_start: 0.8546 (tm-30) cc_final: 0.8252 (tm-30) REVERT: B 32 ASP cc_start: 0.7913 (p0) cc_final: 0.6790 (p0) REVERT: B 42 PHE cc_start: 0.7578 (m-80) cc_final: 0.7265 (m-80) REVERT: B 46 LYS cc_start: 0.6541 (mttt) cc_final: 0.6079 (mttt) REVERT: B 49 LEU cc_start: 0.7660 (mt) cc_final: 0.7253 (mt) REVERT: B 52 CYS cc_start: 0.8148 (t) cc_final: 0.7786 (p) REVERT: B 61 MET cc_start: 0.7327 (mmp) cc_final: 0.7006 (mmp) REVERT: B 75 ARG cc_start: 0.8543 (mmt90) cc_final: 0.7747 (mmt90) REVERT: B 78 ASP cc_start: 0.7997 (t0) cc_final: 0.7671 (t70) REVERT: B 81 THR cc_start: 0.8689 (p) cc_final: 0.8473 (p) REVERT: B 83 GLN cc_start: 0.8670 (tp40) cc_final: 0.8048 (tp40) REVERT: B 93 ASN cc_start: 0.7230 (p0) cc_final: 0.6852 (p0) REVERT: B 96 MET cc_start: 0.7107 (pmm) cc_final: 0.6877 (pmm) REVERT: B 102 GLU cc_start: 0.8399 (pm20) cc_final: 0.8076 (pm20) REVERT: B 111 LEU cc_start: 0.8382 (mt) cc_final: 0.8006 (mp) REVERT: B 116 VAL cc_start: 0.8105 (t) cc_final: 0.7767 (m) REVERT: B 117 LEU cc_start: 0.8443 (mt) cc_final: 0.7998 (mm) REVERT: B 121 ARG cc_start: 0.7774 (ttm170) cc_final: 0.7317 (ttp-110) REVERT: B 122 GLU cc_start: 0.8237 (pp20) cc_final: 0.7925 (pp20) REVERT: B 124 LEU cc_start: 0.8110 (mt) cc_final: 0.7867 (mt) REVERT: B 129 ASN cc_start: 0.8631 (p0) cc_final: 0.7998 (p0) REVERT: B 132 ASN cc_start: 0.7710 (p0) cc_final: 0.7149 (p0) REVERT: B 135 ARG cc_start: 0.8152 (ttp80) cc_final: 0.7651 (ttp-110) REVERT: B 141 ASP cc_start: 0.8622 (t0) cc_final: 0.8266 (t0) REVERT: B 142 LEU cc_start: 0.8657 (tp) cc_final: 0.8392 (tp) REVERT: B 146 GLU cc_start: 0.7596 (pm20) cc_final: 0.7140 (pm20) REVERT: B 149 LYS cc_start: 0.8498 (tttt) cc_final: 0.7958 (tttt) REVERT: B 150 GLN cc_start: 0.8592 (mm-40) cc_final: 0.8306 (mm110) REVERT: B 153 LYS cc_start: 0.8838 (tttt) cc_final: 0.8274 (tptt) REVERT: B 154 ARG cc_start: 0.8234 (mtt180) cc_final: 0.7274 (ttp-110) REVERT: B 155 MET cc_start: 0.8382 (tpp) cc_final: 0.7988 (tpp) REVERT: B 157 GLU cc_start: 0.8669 (mm-30) cc_final: 0.7305 (mm-30) REVERT: B 158 HIS cc_start: 0.8202 (t70) cc_final: 0.7774 (t-90) REVERT: B 165 HIS cc_start: 0.7918 (m-70) cc_final: 0.7609 (m-70) REVERT: B 169 PHE cc_start: 0.8687 (t80) cc_final: 0.8038 (t80) REVERT: B 170 MET cc_start: 0.8524 (mpp) cc_final: 0.8166 (mpp) REVERT: B 174 HIS cc_start: 0.8755 (t-90) cc_final: 0.7737 (t-90) REVERT: B 177 LEU cc_start: 0.8674 (tp) cc_final: 0.8299 (pp) REVERT: B 184 ASP cc_start: 0.7540 (p0) cc_final: 0.7045 (m-30) REVERT: B 185 ASN cc_start: 0.7459 (m-40) cc_final: 0.6405 (m-40) REVERT: B 187 ASN cc_start: 0.6723 (t0) cc_final: 0.6490 (m110) REVERT: B 194 VAL cc_start: 0.9124 (t) cc_final: 0.8887 (p) REVERT: B 196 GLU cc_start: 0.8623 (mm-30) cc_final: 0.7995 (mm-30) REVERT: B 212 TYR cc_start: 0.8360 (m-10) cc_final: 0.8055 (m-10) REVERT: B 268 MET cc_start: 0.6793 (ttm) cc_final: 0.6567 (ttt) REVERT: B 291 GLN cc_start: 0.8326 (mp10) cc_final: 0.7902 (mp10) REVERT: B 296 TYR cc_start: 0.7684 (m-80) cc_final: 0.7022 (m-80) REVERT: B 353 PHE cc_start: 0.8647 (t80) cc_final: 0.7922 (t80) REVERT: B 361 PHE cc_start: 0.8207 (m-10) cc_final: 0.7917 (m-10) REVERT: B 366 MET cc_start: 0.8423 (mtm) cc_final: 0.8089 (mtm) REVERT: B 375 LEU cc_start: 0.8549 (mt) cc_final: 0.8281 (mt) REVERT: B 383 TYR cc_start: 0.8153 (m-80) cc_final: 0.7808 (m-80) REVERT: B 408 GLU cc_start: 0.7871 (pm20) cc_final: 0.7174 (pm20) REVERT: B 415 LEU cc_start: 0.8216 (mt) cc_final: 0.7964 (mm) REVERT: B 452 MET cc_start: 0.4528 (mmm) cc_final: 0.4112 (mmm) REVERT: B 587 TYR cc_start: 0.5887 (m-80) cc_final: 0.5567 (m-80) REVERT: B 590 CYS cc_start: 0.7319 (t) cc_final: 0.6043 (p) REVERT: H 334 TYR cc_start: 0.6211 (m-80) cc_final: 0.5377 (m-80) REVERT: H 484 ILE cc_start: 0.9052 (tp) cc_final: 0.8737 (pt) REVERT: H 485 GLU cc_start: 0.8583 (pp20) cc_final: 0.8315 (tm-30) REVERT: H 487 PHE cc_start: 0.8928 (m-10) cc_final: 0.8306 (m-10) REVERT: H 532 LYS cc_start: 0.9081 (mmmt) cc_final: 0.8733 (tptp) REVERT: H 537 GLU cc_start: 0.8396 (pt0) cc_final: 0.7735 (tm-30) REVERT: H 542 ARG cc_start: 0.8488 (ttp80) cc_final: 0.7569 (tmm160) REVERT: H 545 LEU cc_start: 0.8767 (mm) cc_final: 0.8396 (mm) REVERT: H 546 GLU cc_start: 0.8861 (mm-30) cc_final: 0.8294 (mm-30) REVERT: H 551 LYS cc_start: 0.8409 (pptt) cc_final: 0.8030 (pttm) REVERT: F 27 GLU cc_start: 0.8011 (pp20) cc_final: 0.7773 (pp20) REVERT: F 31 ASN cc_start: 0.8203 (m-40) cc_final: 0.7879 (m110) REVERT: F 38 LYS cc_start: 0.7892 (mtmt) cc_final: 0.7454 (mmmt) REVERT: F 42 GLN cc_start: 0.8938 (mt0) cc_final: 0.8710 (mt0) REVERT: F 44 ILE cc_start: 0.9006 (tt) cc_final: 0.8704 (pt) REVERT: F 47 LYS cc_start: 0.8074 (mmmt) cc_final: 0.7659 (tppt) REVERT: F 54 PHE cc_start: 0.7585 (m-10) cc_final: 0.7167 (m-10) REVERT: F 66 LEU cc_start: 0.8651 (tp) cc_final: 0.8371 (tp) REVERT: F 69 HIS cc_start: 0.8765 (m90) cc_final: 0.8229 (m-70) REVERT: F 79 GLU cc_start: 0.8219 (tm-30) cc_final: 0.7785 (tm-30) REVERT: F 97 LEU cc_start: 0.8076 (pp) cc_final: 0.7731 (mt) REVERT: F 111 ASP cc_start: 0.7938 (m-30) cc_final: 0.7527 (m-30) REVERT: F 112 HIS cc_start: 0.7749 (t70) cc_final: 0.6453 (t70) REVERT: F 116 MET cc_start: 0.8088 (ptm) cc_final: 0.7111 (ptm) REVERT: F 121 ASP cc_start: 0.8288 (m-30) cc_final: 0.7774 (m-30) REVERT: F 141 ASN cc_start: 0.8269 (m110) cc_final: 0.7644 (m110) REVERT: F 145 ILE cc_start: 0.7803 (tt) cc_final: 0.7444 (tt) REVERT: F 163 GLN cc_start: 0.8714 (mm-40) cc_final: 0.7987 (pp30) REVERT: F 166 LEU cc_start: 0.8725 (mt) cc_final: 0.8184 (pp) REVERT: F 169 ILE cc_start: 0.9042 (pt) cc_final: 0.8804 (tp) REVERT: F 171 ARG cc_start: 0.8525 (ptm160) cc_final: 0.7962 (ptm-80) REVERT: F 180 ARG cc_start: 0.8174 (ptp-110) cc_final: 0.7329 (mmm-85) REVERT: F 190 LEU cc_start: 0.8671 (mt) cc_final: 0.8309 (tp) REVERT: F 191 MET cc_start: 0.8257 (tpp) cc_final: 0.7793 (mmm) REVERT: F 199 SER cc_start: 0.8532 (m) cc_final: 0.8136 (p) REVERT: F 201 TYR cc_start: 0.8736 (t80) cc_final: 0.7513 (t80) REVERT: F 202 GLU cc_start: 0.7886 (mm-30) cc_final: 0.7022 (mm-30) REVERT: F 204 ASP cc_start: 0.7508 (p0) cc_final: 0.7068 (p0) REVERT: F 216 PHE cc_start: 0.7834 (t80) cc_final: 0.7595 (t80) REVERT: F 222 GLN cc_start: 0.8648 (mm-40) cc_final: 0.8442 (mt0) REVERT: F 224 PHE cc_start: 0.8715 (m-10) cc_final: 0.8332 (m-10) REVERT: F 234 ILE cc_start: 0.8314 (pt) cc_final: 0.8095 (pt) REVERT: F 245 ILE cc_start: 0.8352 (mm) cc_final: 0.7830 (mt) REVERT: F 246 GLU cc_start: 0.7783 (pp20) cc_final: 0.7569 (tm-30) REVERT: F 249 MET cc_start: 0.8872 (mtm) cc_final: 0.8314 (mmp) REVERT: F 250 HIS cc_start: 0.8915 (m-70) cc_final: 0.8264 (m170) REVERT: F 259 PRO cc_start: 0.8801 (Cg_exo) cc_final: 0.8567 (Cg_endo) REVERT: F 273 MET cc_start: 0.8180 (tmm) cc_final: 0.7828 (ptm) REVERT: F 274 LYS cc_start: 0.8158 (tptt) cc_final: 0.7207 (tppt) REVERT: F 275 THR cc_start: 0.8099 (p) cc_final: 0.7881 (p) REVERT: F 286 HIS cc_start: 0.8118 (t70) cc_final: 0.7471 (t70) REVERT: F 298 CYS cc_start: 0.8628 (t) cc_final: 0.8413 (t) REVERT: F 299 MET cc_start: 0.8923 (mmp) cc_final: 0.8407 (mmm) REVERT: F 303 PHE cc_start: 0.8706 (m-10) cc_final: 0.8133 (m-10) REVERT: F 313 MET cc_start: 0.8838 (ptt) cc_final: 0.8287 (ptt) REVERT: F 317 MET cc_start: 0.8236 (ppp) cc_final: 0.7542 (ppp) REVERT: F 342 ILE cc_start: 0.9204 (tt) cc_final: 0.8873 (pt) REVERT: F 347 ASP cc_start: 0.8526 (m-30) cc_final: 0.8240 (m-30) REVERT: F 351 ARG cc_start: 0.8499 (ptm-80) cc_final: 0.7884 (ptm-80) REVERT: F 354 ARG cc_start: 0.8711 (ptp-170) cc_final: 0.8234 (ptt-90) REVERT: F 360 PHE cc_start: 0.8617 (m-80) cc_final: 0.8316 (m-10) REVERT: F 364 ARG cc_start: 0.8814 (tmm160) cc_final: 0.8491 (tmm160) REVERT: F 366 PHE cc_start: 0.8852 (m-80) cc_final: 0.7788 (m-80) REVERT: F 367 LYS cc_start: 0.9316 (ttpp) cc_final: 0.8939 (ptpp) REVERT: F 374 PHE cc_start: 0.8330 (m-10) cc_final: 0.7910 (m-10) REVERT: F 409 GLU cc_start: 0.8258 (tm-30) cc_final: 0.7825 (tm-30) REVERT: F 413 ASP cc_start: 0.8566 (m-30) cc_final: 0.7911 (m-30) REVERT: F 429 GLU cc_start: 0.8674 (pp20) cc_final: 0.8414 (pp20) REVERT: F 438 ARG cc_start: 0.8724 (tpt90) cc_final: 0.8296 (tpt90) REVERT: F 450 SER cc_start: 0.8536 (t) cc_final: 0.8054 (p) REVERT: F 454 MET cc_start: 0.8980 (ptt) cc_final: 0.8686 (tmm) REVERT: F 458 LEU cc_start: 0.9189 (mm) cc_final: 0.8989 (mt) REVERT: F 459 LYS cc_start: 0.8093 (mtmm) cc_final: 0.7728 (mttt) REVERT: F 471 GLU cc_start: 0.8135 (mm-30) cc_final: 0.7494 (mm-30) REVERT: F 473 MET cc_start: 0.8000 (mmm) cc_final: 0.7171 (mmm) REVERT: F 477 MET cc_start: 0.7325 (tmm) cc_final: 0.6362 (mmp) REVERT: F 484 MET cc_start: 0.7749 (ttt) cc_final: 0.7066 (mmm) REVERT: F 539 TYR cc_start: 0.8573 (t80) cc_final: 0.7470 (t80) REVERT: F 624 GLU cc_start: 0.8167 (tm-30) cc_final: 0.7909 (tm-30) REVERT: F 625 ARG cc_start: 0.8607 (mpp-170) cc_final: 0.8137 (mpp-170) REVERT: F 685 ASP cc_start: 0.8581 (t0) cc_final: 0.8336 (t0) REVERT: F 690 GLU cc_start: 0.8498 (pp20) cc_final: 0.8252 (tm-30) REVERT: F 694 LYS cc_start: 0.8789 (pttm) cc_final: 0.8434 (pttp) REVERT: F 699 ARG cc_start: 0.8694 (ttm110) cc_final: 0.8124 (mmm-85) REVERT: F 700 LYS cc_start: 0.8953 (mttt) cc_final: 0.8688 (mtpp) REVERT: F 702 GLU cc_start: 0.8737 (mt-10) cc_final: 0.8411 (mt-10) REVERT: F 734 PHE cc_start: 0.8472 (p90) cc_final: 0.7864 (p90) outliers start: 5 outliers final: 0 residues processed: 951 average time/residue: 0.2143 time to fit residues: 308.6795 Evaluate side-chains 863 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 862 time to evaluate : 0.994 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 114 optimal weight: 2.9990 chunk 214 optimal weight: 4.9990 chunk 18 optimal weight: 0.9990 chunk 142 optimal weight: 0.5980 chunk 108 optimal weight: 3.9990 chunk 140 optimal weight: 2.9990 chunk 210 optimal weight: 9.9990 chunk 253 optimal weight: 30.0000 chunk 136 optimal weight: 1.9990 chunk 120 optimal weight: 3.9990 chunk 72 optimal weight: 3.9990 overall best weight: 1.9188 ------------------------------------------------------------------------------- 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 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 247 GLN ** A 316 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 348 ASN A 395 ASN G 344 ASN G 407 HIS G 453 ASN ** G 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 706 HIS C 134 ASN C 228 ASN ** C 286 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 543 HIS ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 664 GLN B 45 HIS B 158 HIS B 316 ASN ** B 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 356 GLN H 499 GLN ** H 697 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 281 ASN F 286 HIS ** F 490 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 543 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 593 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 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: 21 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4404 r_free = 0.4404 target = 0.181778 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3900 r_free = 0.3900 target = 0.141236 restraints weight = 76130.444| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3963 r_free = 0.3963 target = 0.146042 restraints weight = 43986.420| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.4005 r_free = 0.4005 target = 0.149323 restraints weight = 29222.703| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.4033 r_free = 0.4033 target = 0.151659 restraints weight = 21270.220| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.4050 r_free = 0.4050 target = 0.153136 restraints weight = 16583.072| |-----------------------------------------------------------------------------| r_work (final): 0.4030 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6630 moved from start: 0.4633 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.099 29233 Z= 0.328 Angle : 0.794 11.468 39417 Z= 0.438 Chirality : 0.048 0.261 4306 Planarity : 0.006 0.076 5063 Dihedral : 5.057 81.989 3863 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 19.89 Ramachandran Plot: Outliers : 0.35 % Allowed : 9.01 % Favored : 90.65 % Rotamer: Outliers : 0.22 % Allowed : 4.07 % Favored : 95.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.87 (0.13), residues: 3475 helix: -0.09 (0.12), residues: 1640 sheet: -1.01 (0.26), residues: 347 loop : -2.67 (0.15), residues: 1488 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG H 481 TYR 0.020 0.002 TYR A 502 PHE 0.032 0.002 PHE F 419 TRP 0.027 0.003 TRP C 34 HIS 0.018 0.002 HIS F 543 Details of bonding type rmsd covalent geometry : bond 0.00591 (29211) covalent geometry : angle 0.79355 (39405) hydrogen bonds : bond 0.05174 ( 1434) hydrogen bonds : angle 5.47668 ( 4152) metal coordination : bond 0.00622 ( 22) metal coordination : angle 1.44211 ( 12) *********************** 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 982 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 975 time to evaluate : 1.035 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: E 28 ASN cc_start: 0.8014 (t0) cc_final: 0.7610 (m-40) REVERT: E 50 MET cc_start: 0.5882 (ptt) cc_final: 0.5674 (ptt) REVERT: A 17 LEU cc_start: 0.9223 (tp) cc_final: 0.8973 (tt) REVERT: A 20 GLN cc_start: 0.8440 (tp40) cc_final: 0.7747 (tp-100) REVERT: A 21 LEU cc_start: 0.8874 (mm) cc_final: 0.8544 (mt) REVERT: A 22 LYS cc_start: 0.8366 (tppt) cc_final: 0.8000 (tppt) REVERT: A 30 PHE cc_start: 0.7983 (m-80) cc_final: 0.7650 (m-80) REVERT: A 32 ASP cc_start: 0.7092 (p0) cc_final: 0.6419 (p0) REVERT: A 33 ILE cc_start: 0.8268 (tp) cc_final: 0.8032 (tp) REVERT: A 37 VAL cc_start: 0.7196 (m) cc_final: 0.6849 (p) REVERT: A 57 ARG cc_start: 0.8489 (ttt180) cc_final: 0.8184 (ttp80) REVERT: A 77 VAL cc_start: 0.8872 (m) cc_final: 0.8616 (m) REVERT: A 82 LEU cc_start: 0.8672 (tp) cc_final: 0.8466 (tp) REVERT: A 83 GLN cc_start: 0.8749 (tp40) cc_final: 0.8493 (tp-100) REVERT: A 93 ASN cc_start: 0.7876 (p0) cc_final: 0.7656 (p0) REVERT: A 102 GLU cc_start: 0.8118 (pm20) cc_final: 0.7824 (pm20) REVERT: A 105 TYR cc_start: 0.8233 (t80) cc_final: 0.7526 (t80) REVERT: A 112 GLN cc_start: 0.7704 (mp10) cc_final: 0.7027 (mp10) REVERT: A 117 LEU cc_start: 0.8629 (mt) cc_final: 0.8114 (tt) REVERT: A 119 ARG cc_start: 0.8323 (mtt180) cc_final: 0.7920 (tpp80) REVERT: A 120 CYS cc_start: 0.8891 (m) cc_final: 0.8393 (p) REVERT: A 121 ARG cc_start: 0.8457 (ttm170) cc_final: 0.7873 (mtm110) REVERT: A 122 GLU cc_start: 0.8358 (pp20) cc_final: 0.8118 (pp20) REVERT: A 124 LEU cc_start: 0.9180 (mt) cc_final: 0.8558 (pp) REVERT: A 127 LYS cc_start: 0.9058 (mmpt) cc_final: 0.8780 (mmpt) REVERT: A 133 CYS cc_start: 0.8544 (p) cc_final: 0.7869 (t) REVERT: A 134 VAL cc_start: 0.8533 (t) cc_final: 0.8267 (p) REVERT: A 139 PHE cc_start: 0.8401 (t80) cc_final: 0.7910 (t80) REVERT: A 141 ASP cc_start: 0.8484 (t0) cc_final: 0.8273 (t70) REVERT: A 147 GLU cc_start: 0.8233 (pm20) cc_final: 0.7640 (pm20) REVERT: A 148 LEU cc_start: 0.8530 (tp) cc_final: 0.8174 (tp) REVERT: A 150 GLN cc_start: 0.8148 (pp30) cc_final: 0.7933 (pp30) REVERT: A 153 LYS cc_start: 0.8992 (tttm) cc_final: 0.8476 (tttm) REVERT: A 160 PHE cc_start: 0.8639 (t80) cc_final: 0.8214 (t80) REVERT: A 169 PHE cc_start: 0.8746 (t80) cc_final: 0.8111 (t80) REVERT: A 173 SER cc_start: 0.8380 (t) cc_final: 0.7493 (p) REVERT: A 176 LEU cc_start: 0.9332 (mt) cc_final: 0.9043 (mt) REVERT: A 189 GLU cc_start: 0.7851 (pm20) cc_final: 0.7606 (pm20) REVERT: A 191 GLU cc_start: 0.7768 (pp20) cc_final: 0.7438 (pp20) REVERT: A 195 ARG cc_start: 0.8826 (mmp-170) cc_final: 0.8324 (mmp-170) REVERT: A 199 MET cc_start: 0.9106 (mpp) cc_final: 0.8699 (mpp) REVERT: A 201 TRP cc_start: 0.8345 (t60) cc_final: 0.7855 (t60) REVERT: A 205 ASN cc_start: 0.8351 (t0) cc_final: 0.8076 (t0) REVERT: A 211 GLN cc_start: 0.8459 (pm20) cc_final: 0.8050 (pm20) REVERT: A 212 TYR cc_start: 0.8457 (m-10) cc_final: 0.8072 (m-10) REVERT: A 219 GLN cc_start: 0.8964 (mm-40) cc_final: 0.8484 (tp-100) REVERT: A 253 MET cc_start: 0.6137 (ttt) cc_final: 0.5247 (tpp) REVERT: A 260 ARG cc_start: 0.6845 (mmt180) cc_final: 0.6617 (mpt180) REVERT: A 263 MET cc_start: 0.7524 (mpp) cc_final: 0.6818 (mpp) REVERT: A 287 CYS cc_start: 0.6883 (p) cc_final: 0.6065 (p) REVERT: A 288 TYR cc_start: 0.7862 (t80) cc_final: 0.7576 (t80) REVERT: A 291 GLN cc_start: 0.8702 (mm110) cc_final: 0.7999 (mp10) REVERT: A 350 PHE cc_start: 0.8054 (t80) cc_final: 0.7413 (t80) REVERT: A 354 ASP cc_start: 0.8028 (t0) cc_final: 0.6693 (t70) REVERT: A 361 PHE cc_start: 0.8185 (m-80) cc_final: 0.7155 (m-80) REVERT: A 374 SER cc_start: 0.8412 (m) cc_final: 0.8209 (p) REVERT: A 378 CYS cc_start: 0.8652 (t) cc_final: 0.8397 (t) REVERT: A 408 GLU cc_start: 0.7806 (pm20) cc_final: 0.7390 (pm20) REVERT: A 430 CYS cc_start: 0.7857 (m) cc_final: 0.7653 (m) REVERT: A 434 MET cc_start: 0.4785 (mtm) cc_final: 0.3820 (mtm) REVERT: A 442 TYR cc_start: 0.7541 (t80) cc_final: 0.7256 (t80) REVERT: A 452 MET cc_start: 0.2102 (OUTLIER) cc_final: 0.1621 (ppp) REVERT: A 573 TRP cc_start: 0.7123 (p90) cc_final: 0.5226 (p90) REVERT: A 587 TYR cc_start: 0.7122 (m-10) cc_final: 0.6700 (m-80) REVERT: G 340 ARG cc_start: 0.4517 (ptt-90) cc_final: 0.4309 (ptp90) REVERT: G 469 GLU cc_start: 0.7919 (pp20) cc_final: 0.7711 (pp20) REVERT: G 479 MET cc_start: 0.7951 (tpp) cc_final: 0.7434 (tpp) REVERT: G 493 ILE cc_start: 0.8867 (pt) cc_final: 0.8640 (pt) REVERT: G 495 GLU cc_start: 0.8617 (OUTLIER) cc_final: 0.8354 (pm20) REVERT: G 525 MET cc_start: 0.8067 (mmm) cc_final: 0.7541 (mmm) REVERT: G 532 LYS cc_start: 0.8813 (mmmt) cc_final: 0.8422 (mmmt) REVERT: C 26 ASP cc_start: 0.8670 (t0) cc_final: 0.8337 (t0) REVERT: C 34 TRP cc_start: 0.8648 (t-100) cc_final: 0.8192 (t-100) REVERT: C 39 ASN cc_start: 0.8901 (m-40) cc_final: 0.8279 (t0) REVERT: C 48 ASN cc_start: 0.7561 (m110) cc_final: 0.7264 (m-40) REVERT: C 53 SER cc_start: 0.7791 (p) cc_final: 0.7165 (p) REVERT: C 56 GLU cc_start: 0.8625 (mt-10) cc_final: 0.8075 (pt0) REVERT: C 58 TYR cc_start: 0.8355 (t80) cc_final: 0.7891 (t80) REVERT: C 59 ARG cc_start: 0.8493 (ttp80) cc_final: 0.8073 (ttp-170) REVERT: C 60 ASN cc_start: 0.8548 (m-40) cc_final: 0.8217 (m110) REVERT: C 64 MET cc_start: 0.8614 (mtp) cc_final: 0.8004 (mtp) REVERT: C 66 LEU cc_start: 0.9027 (tt) cc_final: 0.8592 (pp) REVERT: C 68 LYS cc_start: 0.8951 (mmmt) cc_final: 0.8618 (mmpt) REVERT: C 69 HIS cc_start: 0.8003 (m-70) cc_final: 0.7595 (m-70) REVERT: C 74 TYR cc_start: 0.8746 (t80) cc_final: 0.8440 (t80) REVERT: C 77 LEU cc_start: 0.9114 (tp) cc_final: 0.8902 (tp) REVERT: C 78 ARG cc_start: 0.9033 (ttm110) cc_final: 0.8738 (mtp-110) REVERT: C 83 GLU cc_start: 0.8392 (tm-30) cc_final: 0.7991 (tp30) REVERT: C 88 LYS cc_start: 0.9149 (mptt) cc_final: 0.8737 (mmmt) REVERT: C 106 ASN cc_start: 0.9013 (p0) cc_final: 0.8812 (p0) REVERT: C 107 GLN cc_start: 0.8663 (tp40) cc_final: 0.8294 (tp40) REVERT: C 111 ASP cc_start: 0.8960 (m-30) cc_final: 0.8695 (m-30) REVERT: C 113 GLN cc_start: 0.8717 (tt0) cc_final: 0.8334 (mt0) REVERT: C 116 MET cc_start: 0.8062 (ptm) cc_final: 0.7547 (ptm) REVERT: C 124 MET cc_start: 0.7418 (ppp) cc_final: 0.6159 (ppp) REVERT: C 125 TYR cc_start: 0.7770 (t80) cc_final: 0.7223 (t80) REVERT: C 128 ARG cc_start: 0.8585 (mmt90) cc_final: 0.7585 (mmt90) REVERT: C 129 VAL cc_start: 0.8560 (m) cc_final: 0.7858 (m) REVERT: C 133 GLN cc_start: 0.9216 (mt0) cc_final: 0.8697 (mt0) REVERT: C 137 GLU cc_start: 0.7856 (pm20) cc_final: 0.7628 (pm20) REVERT: C 140 TYR cc_start: 0.8926 (t80) cc_final: 0.8579 (t80) REVERT: C 150 GLN cc_start: 0.8287 (tm-30) cc_final: 0.7576 (tm-30) REVERT: C 151 VAL cc_start: 0.8864 (t) cc_final: 0.8514 (t) REVERT: C 159 ASP cc_start: 0.8632 (p0) cc_final: 0.8423 (p0) REVERT: C 160 HIS cc_start: 0.8348 (t70) cc_final: 0.7954 (t-90) REVERT: C 162 ARG cc_start: 0.9135 (ptm160) cc_final: 0.8253 (ttp80) REVERT: C 165 LEU cc_start: 0.9310 (mt) cc_final: 0.9055 (pp) REVERT: C 167 ASP cc_start: 0.8388 (t70) cc_final: 0.7060 (m-30) REVERT: C 168 MET cc_start: 0.8931 (ptp) cc_final: 0.8186 (ptp) REVERT: C 171 ARG cc_start: 0.9134 (ptm160) cc_final: 0.8892 (ptt-90) REVERT: C 172 GLU cc_start: 0.8467 (mm-30) cc_final: 0.7937 (mm-30) REVERT: C 184 ARG cc_start: 0.8535 (ptt-90) cc_final: 0.8329 (ptm-80) REVERT: C 185 ASN cc_start: 0.8703 (m-40) cc_final: 0.8471 (t0) REVERT: C 188 GLN cc_start: 0.8678 (pt0) cc_final: 0.8150 (pt0) REVERT: C 189 MET cc_start: 0.8855 (ptp) cc_final: 0.8258 (ptm) REVERT: C 191 MET cc_start: 0.8360 (ppp) cc_final: 0.7950 (ppp) REVERT: C 195 LEU cc_start: 0.8932 (mt) cc_final: 0.8730 (tp) REVERT: C 198 ARG cc_start: 0.7616 (ptm160) cc_final: 0.6185 (ptm160) REVERT: C 201 TYR cc_start: 0.8701 (t80) cc_final: 0.8390 (t80) REVERT: C 202 GLU cc_start: 0.8659 (mm-30) cc_final: 0.7938 (mm-30) REVERT: C 204 ASP cc_start: 0.7890 (p0) cc_final: 0.7145 (p0) REVERT: C 206 GLU cc_start: 0.8667 (mm-30) cc_final: 0.7737 (mp0) REVERT: C 209 PHE cc_start: 0.8941 (t80) cc_final: 0.8643 (t80) REVERT: C 215 GLU cc_start: 0.8434 (pp20) cc_final: 0.8213 (mm-30) REVERT: C 216 PHE cc_start: 0.8751 (t80) cc_final: 0.8521 (t80) REVERT: C 217 PHE cc_start: 0.8918 (m-10) cc_final: 0.8061 (m-10) REVERT: C 219 MET cc_start: 0.8561 (mmp) cc_final: 0.8321 (mmt) REVERT: C 220 GLU cc_start: 0.8985 (pt0) cc_final: 0.8396 (pp20) REVERT: C 224 PHE cc_start: 0.8454 (m-10) cc_final: 0.8161 (m-10) REVERT: C 235 LYS cc_start: 0.9153 (ptpp) cc_final: 0.8926 (pttm) REVERT: C 241 ILE cc_start: 0.9127 (mm) cc_final: 0.8861 (mt) REVERT: C 243 GLU cc_start: 0.8739 (mt-10) cc_final: 0.8341 (mt-10) REVERT: C 244 GLU cc_start: 0.8875 (mm-30) cc_final: 0.8249 (tp30) REVERT: C 249 MET cc_start: 0.8721 (tpt) cc_final: 0.8423 (tpt) REVERT: C 250 HIS cc_start: 0.9042 (m90) cc_final: 0.8541 (m90) REVERT: C 253 ASP cc_start: 0.8694 (t70) cc_final: 0.8419 (t70) REVERT: C 254 LYS cc_start: 0.8832 (tptp) cc_final: 0.8541 (tptp) REVERT: C 255 SER cc_start: 0.8729 (m) cc_final: 0.7098 (t) REVERT: C 257 GLU cc_start: 0.8298 (tm-30) cc_final: 0.8074 (tm-30) REVERT: C 260 ILE cc_start: 0.8606 (mm) cc_final: 0.8401 (tp) REVERT: C 272 HIS cc_start: 0.8868 (m-70) cc_final: 0.8358 (m-70) REVERT: C 274 LYS cc_start: 0.8916 (tptt) cc_final: 0.8263 (tppt) REVERT: C 276 ILE cc_start: 0.8545 (pt) cc_final: 0.8128 (tp) REVERT: C 279 MET cc_start: 0.6602 (ptm) cc_final: 0.6260 (ptm) REVERT: C 285 VAL cc_start: 0.8471 (m) cc_final: 0.8269 (p) REVERT: C 286 HIS cc_start: 0.8410 (m-70) cc_final: 0.8198 (m-70) REVERT: C 289 LYS cc_start: 0.9396 (ptpt) cc_final: 0.9192 (pttm) REVERT: C 295 ASP cc_start: 0.8570 (t0) cc_final: 0.8088 (t0) REVERT: C 298 CYS cc_start: 0.9293 (t) cc_final: 0.8903 (t) REVERT: C 299 MET cc_start: 0.9126 (mmp) cc_final: 0.8902 (mmm) REVERT: C 301 LYS cc_start: 0.8802 (pttm) cc_final: 0.8425 (pptt) REVERT: C 302 LEU cc_start: 0.9314 (mt) cc_final: 0.9061 (mt) REVERT: C 303 PHE cc_start: 0.9168 (m-80) cc_final: 0.8497 (m-80) REVERT: C 308 ASN cc_start: 0.8046 (t0) cc_final: 0.7019 (t0) REVERT: C 311 LYS cc_start: 0.8912 (mptt) cc_final: 0.8646 (ptpt) REVERT: C 313 MET cc_start: 0.8578 (ptm) cc_final: 0.8162 (tmm) REVERT: C 316 CYS cc_start: 0.9131 (p) cc_final: 0.8852 (p) REVERT: C 317 MET cc_start: 0.8745 (ppp) cc_final: 0.8364 (ppp) REVERT: C 320 TYR cc_start: 0.8892 (t80) cc_final: 0.8545 (t80) REVERT: C 321 LEU cc_start: 0.8713 (tp) cc_final: 0.8305 (tp) REVERT: C 322 ARG cc_start: 0.8434 (mtm180) cc_final: 0.8033 (mtm-85) REVERT: C 324 GLN cc_start: 0.9008 (mm-40) cc_final: 0.8420 (mm110) REVERT: C 340 ASP cc_start: 0.8319 (m-30) cc_final: 0.7585 (m-30) REVERT: C 343 GLN cc_start: 0.8643 (mt0) cc_final: 0.8346 (mt0) REVERT: C 349 LYS cc_start: 0.9510 (pptt) cc_final: 0.9233 (pptt) REVERT: C 351 ARG cc_start: 0.9060 (ptm-80) cc_final: 0.8526 (ptt-90) REVERT: C 355 PHE cc_start: 0.9216 (m-10) cc_final: 0.8858 (m-10) REVERT: C 356 LEU cc_start: 0.9368 (tt) cc_final: 0.8928 (tp) REVERT: C 361 ASN cc_start: 0.8805 (m-40) cc_final: 0.8501 (p0) REVERT: C 363 ASP cc_start: 0.8282 (t70) cc_final: 0.7631 (p0) REVERT: C 365 LEU cc_start: 0.9394 (tp) cc_final: 0.9101 (tp) REVERT: C 367 LYS cc_start: 0.8926 (ttpp) cc_final: 0.8392 (tptp) REVERT: C 370 ILE cc_start: 0.9325 (pt) cc_final: 0.8947 (pt) REVERT: C 373 ASP cc_start: 0.8350 (t70) cc_final: 0.7900 (t0) REVERT: C 374 PHE cc_start: 0.8813 (m-10) cc_final: 0.8352 (m-80) REVERT: C 391 PHE cc_start: 0.8828 (t80) cc_final: 0.8301 (t80) REVERT: C 411 ILE cc_start: 0.8814 (tp) cc_final: 0.8302 (pt) REVERT: C 412 LEU cc_start: 0.9120 (mt) cc_final: 0.8717 (mt) REVERT: C 413 ASP cc_start: 0.8167 (m-30) cc_final: 0.7482 (m-30) REVERT: C 416 MET cc_start: 0.8037 (ppp) cc_final: 0.7660 (ppp) REVERT: C 421 PHE cc_start: 0.8523 (m-80) cc_final: 0.7855 (m-80) REVERT: C 430 ARG cc_start: 0.9251 (tpt170) cc_final: 0.8707 (tpp80) REVERT: C 434 GLN cc_start: 0.8920 (mt0) cc_final: 0.8305 (mm-40) REVERT: C 450 SER cc_start: 0.7922 (t) cc_final: 0.7434 (p) REVERT: C 454 MET cc_start: 0.9129 (mmt) cc_final: 0.8922 (tmm) REVERT: C 474 PHE cc_start: 0.8733 (m-80) cc_final: 0.8439 (m-10) REVERT: C 484 MET cc_start: 0.6161 (ttt) cc_final: 0.5752 (ttt) REVERT: C 532 PHE cc_start: 0.8712 (t80) cc_final: 0.8027 (t80) REVERT: C 536 ARG cc_start: 0.8822 (ttt180) cc_final: 0.8208 (ttp-110) REVERT: C 603 MET cc_start: 0.8542 (mmp) cc_final: 0.8005 (ptm) REVERT: C 625 ARG cc_start: 0.8685 (mtp180) cc_final: 0.8449 (tpt90) REVERT: C 694 LYS cc_start: 0.9185 (ptpt) cc_final: 0.8984 (pttp) REVERT: B 20 GLN cc_start: 0.8829 (tp40) cc_final: 0.8610 (tp40) REVERT: B 22 LYS cc_start: 0.8834 (tppt) cc_final: 0.7810 (tppt) REVERT: B 26 GLU cc_start: 0.8327 (mt-10) cc_final: 0.7984 (mt-10) REVERT: B 28 GLN cc_start: 0.8632 (tm-30) cc_final: 0.7890 (tp40) REVERT: B 42 PHE cc_start: 0.7948 (m-80) cc_final: 0.7460 (m-80) REVERT: B 49 LEU cc_start: 0.7832 (mt) cc_final: 0.7313 (mt) REVERT: B 52 CYS cc_start: 0.8374 (t) cc_final: 0.7804 (p) REVERT: B 55 TYR cc_start: 0.8569 (t80) cc_final: 0.7928 (t80) REVERT: B 61 MET cc_start: 0.7988 (mmp) cc_final: 0.7679 (mmp) REVERT: B 73 HIS cc_start: 0.7864 (m-70) cc_final: 0.7508 (m170) REVERT: B 75 ARG cc_start: 0.8518 (mmt90) cc_final: 0.7933 (mmt90) REVERT: B 78 ASP cc_start: 0.7973 (t0) cc_final: 0.7657 (t70) REVERT: B 83 GLN cc_start: 0.8652 (tp40) cc_final: 0.8131 (tp40) REVERT: B 96 MET cc_start: 0.7431 (pmm) cc_final: 0.6939 (pmm) REVERT: B 104 LEU cc_start: 0.8773 (tp) cc_final: 0.8536 (tp) REVERT: B 111 LEU cc_start: 0.8270 (mt) cc_final: 0.7913 (mp) REVERT: B 114 GLU cc_start: 0.7605 (mp0) cc_final: 0.7302 (mp0) REVERT: B 117 LEU cc_start: 0.8618 (mt) cc_final: 0.8054 (mm) REVERT: B 123 TYR cc_start: 0.8713 (t80) cc_final: 0.7987 (t80) REVERT: B 126 LYS cc_start: 0.8747 (pttt) cc_final: 0.7949 (pttt) REVERT: B 127 LYS cc_start: 0.9001 (mmtt) cc_final: 0.8704 (mmtt) REVERT: B 136 LEU cc_start: 0.8325 (mp) cc_final: 0.7986 (mp) REVERT: B 141 ASP cc_start: 0.8690 (t0) cc_final: 0.8375 (t0) REVERT: B 149 LYS cc_start: 0.8592 (tttt) cc_final: 0.8265 (tttt) REVERT: B 153 LYS cc_start: 0.8919 (tttt) cc_final: 0.8484 (tptt) REVERT: B 155 MET cc_start: 0.8430 (tpp) cc_final: 0.7942 (tpp) REVERT: B 157 GLU cc_start: 0.8348 (mm-30) cc_final: 0.6862 (mm-30) REVERT: B 158 HIS cc_start: 0.8369 (t-90) cc_final: 0.7986 (t-90) REVERT: B 163 VAL cc_start: 0.8873 (m) cc_final: 0.8573 (t) REVERT: B 164 TYR cc_start: 0.8023 (p90) cc_final: 0.7187 (p90) REVERT: B 169 PHE cc_start: 0.8792 (t80) cc_final: 0.8130 (t80) REVERT: B 170 MET cc_start: 0.8583 (mpp) cc_final: 0.8173 (mpp) REVERT: B 174 HIS cc_start: 0.8758 (t-90) cc_final: 0.8175 (t-90) REVERT: B 178 ILE cc_start: 0.8695 (pt) cc_final: 0.8492 (pt) REVERT: B 184 ASP cc_start: 0.7845 (p0) cc_final: 0.7592 (m-30) REVERT: B 185 ASN cc_start: 0.7603 (m-40) cc_final: 0.6904 (m-40) REVERT: B 187 ASN cc_start: 0.6932 (t0) cc_final: 0.6393 (m110) REVERT: B 201 TRP cc_start: 0.7956 (t60) cc_final: 0.7581 (t60) REVERT: B 212 TYR cc_start: 0.8338 (m-10) cc_final: 0.7980 (m-10) REVERT: B 253 MET cc_start: 0.5307 (tpp) cc_final: 0.4762 (tpt) REVERT: B 265 LYS cc_start: 0.8374 (tmmt) cc_final: 0.8129 (tmmt) REVERT: B 287 CYS cc_start: 0.6734 (p) cc_final: 0.6115 (m) REVERT: B 348 ASN cc_start: 0.8230 (p0) cc_final: 0.7931 (p0) REVERT: B 352 TRP cc_start: 0.8556 (t60) cc_final: 0.8119 (t60) REVERT: B 353 PHE cc_start: 0.8766 (t80) cc_final: 0.8094 (t80) REVERT: B 354 ASP cc_start: 0.7829 (t0) cc_final: 0.6641 (t0) REVERT: B 361 PHE cc_start: 0.8164 (m-10) cc_final: 0.7741 (m-10) REVERT: B 366 MET cc_start: 0.8856 (mtm) cc_final: 0.8475 (mtm) REVERT: B 368 PHE cc_start: 0.8362 (m-80) cc_final: 0.8017 (m-80) REVERT: B 383 TYR cc_start: 0.8167 (m-80) cc_final: 0.7750 (m-80) REVERT: B 408 GLU cc_start: 0.8008 (pm20) cc_final: 0.7589 (pm20) REVERT: B 434 MET cc_start: 0.5035 (mtm) cc_final: 0.4804 (mtm) REVERT: B 454 MET cc_start: 0.7548 (mtt) cc_final: 0.7260 (mtt) REVERT: B 511 MET cc_start: 0.6368 (mmm) cc_final: 0.6085 (mmm) REVERT: B 526 ARG cc_start: 0.7583 (mmt-90) cc_final: 0.7179 (mmt-90) REVERT: B 537 PHE cc_start: 0.8862 (t80) cc_final: 0.8251 (t80) REVERT: B 573 TRP cc_start: 0.6906 (p90) cc_final: 0.6367 (p90) REVERT: H 470 TYR cc_start: 0.8222 (t80) cc_final: 0.7724 (t80) REVERT: H 484 ILE cc_start: 0.9056 (tp) cc_final: 0.8472 (pt) REVERT: H 487 PHE cc_start: 0.9023 (m-10) cc_final: 0.8371 (m-10) REVERT: H 493 ILE cc_start: 0.8455 (tp) cc_final: 0.8012 (tp) REVERT: H 494 PHE cc_start: 0.9086 (m-10) cc_final: 0.8867 (m-10) REVERT: H 496 GLU cc_start: 0.8070 (tm-30) cc_final: 0.7607 (tm-30) REVERT: H 537 GLU cc_start: 0.8470 (pt0) cc_final: 0.7726 (tm-30) REVERT: H 544 ARG cc_start: 0.8592 (mtm110) cc_final: 0.8383 (mtm110) REVERT: H 546 GLU cc_start: 0.8906 (mm-30) cc_final: 0.8507 (mp0) REVERT: H 551 LYS cc_start: 0.8386 (pptt) cc_final: 0.8023 (pttm) REVERT: F 27 GLU cc_start: 0.8191 (pp20) cc_final: 0.7872 (pp20) REVERT: F 31 ASN cc_start: 0.8189 (m-40) cc_final: 0.7741 (m110) REVERT: F 38 LYS cc_start: 0.7919 (mtmt) cc_final: 0.7657 (mmmt) REVERT: F 39 ASN cc_start: 0.8203 (m-40) cc_final: 0.7837 (m-40) REVERT: F 42 GLN cc_start: 0.8885 (mt0) cc_final: 0.8546 (mt0) REVERT: F 44 ILE cc_start: 0.9029 (tt) cc_final: 0.8719 (pt) REVERT: F 45 GLN cc_start: 0.8914 (mm-40) cc_final: 0.8549 (mt0) REVERT: F 46 ARG cc_start: 0.8423 (mtt180) cc_final: 0.7599 (mtm-85) REVERT: F 47 LYS cc_start: 0.8808 (mmmt) cc_final: 0.8363 (tptp) REVERT: F 54 PHE cc_start: 0.7986 (m-10) cc_final: 0.7508 (m-10) REVERT: F 56 GLU cc_start: 0.8023 (pt0) cc_final: 0.7665 (mm-30) REVERT: F 58 TYR cc_start: 0.8580 (t80) cc_final: 0.7750 (t80) REVERT: F 59 ARG cc_start: 0.8508 (mtp180) cc_final: 0.8299 (mtp180) REVERT: F 64 MET cc_start: 0.8636 (mtt) cc_final: 0.8292 (mtt) REVERT: F 69 HIS cc_start: 0.8622 (m90) cc_final: 0.8262 (m90) REVERT: F 73 LEU cc_start: 0.8671 (tp) cc_final: 0.8466 (tp) REVERT: F 77 LEU cc_start: 0.9172 (tp) cc_final: 0.8963 (tp) REVERT: F 78 ARG cc_start: 0.8969 (ttt180) cc_final: 0.8612 (ttm-80) REVERT: F 79 GLU cc_start: 0.8487 (tm-30) cc_final: 0.8013 (tm-30) REVERT: F 89 VAL cc_start: 0.7736 (m) cc_final: 0.7485 (p) REVERT: F 97 LEU cc_start: 0.7903 (pp) cc_final: 0.7686 (mt) REVERT: F 106 ASN cc_start: 0.8409 (p0) cc_final: 0.8165 (p0) REVERT: F 107 GLN cc_start: 0.7959 (tp40) cc_final: 0.6620 (tp40) REVERT: F 111 ASP cc_start: 0.8336 (m-30) cc_final: 0.7231 (m-30) REVERT: F 112 HIS cc_start: 0.7760 (t70) cc_final: 0.6323 (t70) REVERT: F 116 MET cc_start: 0.7922 (ptm) cc_final: 0.7159 (ptm) REVERT: F 118 MET cc_start: 0.8634 (mmp) cc_final: 0.8196 (mmp) REVERT: F 121 ASP cc_start: 0.8572 (m-30) cc_final: 0.8253 (m-30) REVERT: F 126 MET cc_start: 0.8099 (ttp) cc_final: 0.7558 (ttp) REVERT: F 133 GLN cc_start: 0.8885 (tt0) cc_final: 0.8659 (tt0) REVERT: F 145 ILE cc_start: 0.7844 (tt) cc_final: 0.7612 (tt) REVERT: F 153 ARG cc_start: 0.8181 (mtt-85) cc_final: 0.7943 (mmm-85) REVERT: F 154 TYR cc_start: 0.7691 (t80) cc_final: 0.6941 (t80) REVERT: F 163 GLN cc_start: 0.8693 (mm-40) cc_final: 0.8190 (pt0) REVERT: F 165 LEU cc_start: 0.9051 (mt) cc_final: 0.8631 (pp) REVERT: F 166 LEU cc_start: 0.8762 (mt) cc_final: 0.8492 (pp) REVERT: F 168 MET cc_start: 0.8369 (ptp) cc_final: 0.7787 (ptp) REVERT: F 171 ARG cc_start: 0.8683 (ptm160) cc_final: 0.7739 (ptm-80) REVERT: F 172 GLU cc_start: 0.8250 (mm-30) cc_final: 0.7184 (mm-30) REVERT: F 180 ARG cc_start: 0.8394 (ptp-110) cc_final: 0.7730 (mmm-85) REVERT: F 199 SER cc_start: 0.8559 (m) cc_final: 0.8195 (p) REVERT: F 201 TYR cc_start: 0.8403 (t80) cc_final: 0.8048 (t80) REVERT: F 205 PHE cc_start: 0.8427 (t80) cc_final: 0.8082 (t80) REVERT: F 209 PHE cc_start: 0.8200 (t80) cc_final: 0.7418 (t80) REVERT: F 212 MET cc_start: 0.8430 (ppp) cc_final: 0.8171 (ppp) REVERT: F 215 GLU cc_start: 0.8602 (pp20) cc_final: 0.8336 (pp20) REVERT: F 216 PHE cc_start: 0.8252 (t80) cc_final: 0.8014 (t80) REVERT: F 219 MET cc_start: 0.8959 (mmp) cc_final: 0.8606 (mmt) REVERT: F 224 PHE cc_start: 0.8820 (m-10) cc_final: 0.8519 (m-10) REVERT: F 234 ILE cc_start: 0.8692 (pt) cc_final: 0.8373 (pt) REVERT: F 238 GLU cc_start: 0.8338 (tp30) cc_final: 0.7343 (tp30) REVERT: F 242 ASN cc_start: 0.8519 (m-40) cc_final: 0.7621 (m-40) REVERT: F 244 GLU cc_start: 0.8526 (mm-30) cc_final: 0.8071 (mm-30) REVERT: F 245 ILE cc_start: 0.8576 (mm) cc_final: 0.8065 (mt) REVERT: F 246 GLU cc_start: 0.7757 (pp20) cc_final: 0.7511 (tm-30) REVERT: F 249 MET cc_start: 0.8920 (mtm) cc_final: 0.8424 (mmm) REVERT: F 250 HIS cc_start: 0.8957 (m-70) cc_final: 0.8231 (m-70) REVERT: F 274 LYS cc_start: 0.8280 (tptt) cc_final: 0.8073 (ptpt) REVERT: F 286 HIS cc_start: 0.8238 (t-90) cc_final: 0.7643 (t-170) REVERT: F 287 MET cc_start: 0.8434 (ttp) cc_final: 0.7765 (ttt) REVERT: F 295 ASP cc_start: 0.8671 (t0) cc_final: 0.8145 (t0) REVERT: F 302 LEU cc_start: 0.9014 (mt) cc_final: 0.8718 (mt) REVERT: F 303 PHE cc_start: 0.8665 (m-10) cc_final: 0.8331 (m-10) REVERT: F 310 LEU cc_start: 0.9063 (mp) cc_final: 0.8635 (mm) REVERT: F 313 MET cc_start: 0.8992 (ptt) cc_final: 0.8618 (ptt) REVERT: F 314 CYS cc_start: 0.8854 (p) cc_final: 0.8213 (p) REVERT: F 317 MET cc_start: 0.8610 (ppp) cc_final: 0.8024 (ppp) REVERT: F 320 TYR cc_start: 0.8714 (t80) cc_final: 0.8414 (t80) REVERT: F 322 ARG cc_start: 0.8803 (mtm180) cc_final: 0.8524 (mtt-85) REVERT: F 326 LYS cc_start: 0.9148 (mppt) cc_final: 0.8427 (mmtm) REVERT: F 340 ASP cc_start: 0.8508 (m-30) cc_final: 0.8308 (m-30) REVERT: F 342 ILE cc_start: 0.9342 (tt) cc_final: 0.9127 (tt) REVERT: F 343 GLN cc_start: 0.9201 (mm-40) cc_final: 0.8594 (mm-40) REVERT: F 347 ASP cc_start: 0.8710 (m-30) cc_final: 0.8393 (m-30) REVERT: F 351 ARG cc_start: 0.8847 (ptm-80) cc_final: 0.8164 (ptt180) REVERT: F 354 ARG cc_start: 0.8824 (ptp-170) cc_final: 0.8326 (ptt-90) REVERT: F 361 ASN cc_start: 0.8506 (m-40) cc_final: 0.7789 (p0) REVERT: F 364 ARG cc_start: 0.8868 (tmm160) cc_final: 0.8634 (tmm160) REVERT: F 366 PHE cc_start: 0.9151 (m-80) cc_final: 0.8008 (m-80) REVERT: F 367 LYS cc_start: 0.9412 (ttpp) cc_final: 0.9172 (ttpp) REVERT: F 374 PHE cc_start: 0.8507 (m-10) cc_final: 0.8228 (m-80) REVERT: F 376 TYR cc_start: 0.8069 (t80) cc_final: 0.7235 (t80) REVERT: F 387 TYR cc_start: 0.8987 (m-10) cc_final: 0.8737 (m-10) REVERT: F 409 GLU cc_start: 0.8346 (tm-30) cc_final: 0.7891 (tm-30) REVERT: F 413 ASP cc_start: 0.8612 (m-30) cc_final: 0.8020 (m-30) REVERT: F 425 LYS cc_start: 0.8662 (tptt) cc_final: 0.8365 (mmmt) REVERT: F 433 LYS cc_start: 0.9184 (pttt) cc_final: 0.8896 (pttm) REVERT: F 450 SER cc_start: 0.8626 (t) cc_final: 0.8182 (p) REVERT: F 454 MET cc_start: 0.8952 (ptt) cc_final: 0.8382 (ptt) REVERT: F 471 GLU cc_start: 0.8386 (mm-30) cc_final: 0.7695 (mm-30) REVERT: F 473 MET cc_start: 0.7935 (mmm) cc_final: 0.7525 (mmm) REVERT: F 484 MET cc_start: 0.7892 (ttt) cc_final: 0.7511 (tpt) REVERT: F 539 TYR cc_start: 0.8692 (t80) cc_final: 0.7632 (t80) REVERT: F 685 ASP cc_start: 0.8596 (t0) cc_final: 0.8297 (t0) REVERT: F 694 LYS cc_start: 0.8922 (pttp) cc_final: 0.8674 (pttp) REVERT: F 698 ASP cc_start: 0.8804 (m-30) cc_final: 0.8584 (m-30) REVERT: F 699 ARG cc_start: 0.8682 (ttm110) cc_final: 0.8261 (mtp85) REVERT: F 702 GLU cc_start: 0.8888 (mt-10) cc_final: 0.8583 (mt-10) REVERT: F 734 PHE cc_start: 0.8658 (p90) cc_final: 0.7966 (p90) REVERT: D 25 LYS cc_start: 0.8379 (tptp) cc_final: 0.7933 (mmmm) outliers start: 7 outliers final: 3 residues processed: 980 average time/residue: 0.2053 time to fit residues: 306.0766 Evaluate side-chains 891 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 886 time to evaluate : 1.100 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 156 optimal weight: 3.9990 chunk 144 optimal weight: 0.7980 chunk 277 optimal weight: 1.9990 chunk 336 optimal weight: 0.0670 chunk 275 optimal weight: 0.3980 chunk 0 optimal weight: 9.9990 chunk 318 optimal weight: 5.9990 chunk 302 optimal weight: 0.0970 chunk 303 optimal weight: 0.6980 chunk 212 optimal weight: 7.9990 chunk 225 optimal weight: 3.9990 overall best weight: 0.4116 ------------------------------------------------------------------------------- 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 306 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 497 GLN ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 141 ASN C 160 HIS C 368 GLN C 435 HIS ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 45 HIS B 278 ASN ** B 306 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 316 ASN H 478 GLN 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 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 593 GLN ** 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: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4512 r_free = 0.4512 target = 0.186209 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3980 r_free = 0.3980 target = 0.143210 restraints weight = 79034.645| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.4051 r_free = 0.4051 target = 0.148575 restraints weight = 45406.354| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.4097 r_free = 0.4097 target = 0.152268 restraints weight = 29764.410| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 41)----------------| | r_work = 0.4129 r_free = 0.4129 target = 0.154881 restraints weight = 21373.574| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.4145 r_free = 0.4145 target = 0.156181 restraints weight = 16447.150| |-----------------------------------------------------------------------------| r_work (final): 0.4102 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6554 moved from start: 0.4820 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 29233 Z= 0.145 Angle : 0.667 13.360 39417 Z= 0.349 Chirality : 0.045 0.251 4306 Planarity : 0.005 0.088 5063 Dihedral : 4.798 85.455 3863 Min Nonbonded Distance : 2.239 Molprobity Statistics. All-atom Clashscore : 15.48 Ramachandran Plot: Outliers : 0.35 % Allowed : 7.94 % Favored : 91.71 % Rotamer: Outliers : 0.13 % Allowed : 2.59 % Favored : 97.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.51 (0.14), residues: 3475 helix: 0.22 (0.12), residues: 1636 sheet: -0.85 (0.26), residues: 355 loop : -2.50 (0.15), residues: 1484 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG H 481 TYR 0.026 0.002 TYR H 463 PHE 0.021 0.002 PHE C 419 TRP 0.027 0.002 TRP B 573 HIS 0.011 0.001 HIS A 174 Details of bonding type rmsd covalent geometry : bond 0.00303 (29211) covalent geometry : angle 0.66678 (39405) hydrogen bonds : bond 0.04008 ( 1434) hydrogen bonds : angle 4.98078 ( 4152) metal coordination : bond 0.00557 ( 22) metal coordination : angle 1.22559 ( 12) *********************** 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 947 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 943 time to evaluate : 1.149 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: A 12 GLU cc_start: 0.8035 (pm20) cc_final: 0.7832 (pm20) REVERT: A 17 LEU cc_start: 0.9186 (tp) cc_final: 0.8757 (tt) REVERT: A 19 GLU cc_start: 0.7783 (pp20) cc_final: 0.7503 (pp20) REVERT: A 20 GLN cc_start: 0.8231 (tp40) cc_final: 0.7666 (tp-100) REVERT: A 21 LEU cc_start: 0.8872 (mm) cc_final: 0.8430 (mt) REVERT: A 22 LYS cc_start: 0.8255 (tppt) cc_final: 0.7813 (tppt) REVERT: A 33 ILE cc_start: 0.8147 (tp) cc_final: 0.7916 (tp) REVERT: A 37 VAL cc_start: 0.7255 (m) cc_final: 0.6763 (p) REVERT: A 41 GLU cc_start: 0.7421 (tm-30) cc_final: 0.7092 (tm-30) REVERT: A 46 LYS cc_start: 0.6964 (mtmm) cc_final: 0.6398 (mtmm) REVERT: A 57 ARG cc_start: 0.8262 (ttt180) cc_final: 0.7867 (ttp80) REVERT: A 82 LEU cc_start: 0.8652 (tp) cc_final: 0.8444 (tp) REVERT: A 83 GLN cc_start: 0.8665 (tp40) cc_final: 0.8383 (tp-100) REVERT: A 85 ILE cc_start: 0.8795 (mm) cc_final: 0.8561 (mm) REVERT: A 88 TYR cc_start: 0.8881 (t80) cc_final: 0.8633 (t80) REVERT: A 93 ASN cc_start: 0.7846 (p0) cc_final: 0.7489 (p0) REVERT: A 102 GLU cc_start: 0.7932 (pm20) cc_final: 0.7666 (pm20) REVERT: A 105 TYR cc_start: 0.8193 (t80) cc_final: 0.7561 (t80) REVERT: A 112 GLN cc_start: 0.7400 (mp10) cc_final: 0.7032 (mp-120) REVERT: A 117 LEU cc_start: 0.8590 (mt) cc_final: 0.8226 (tt) REVERT: A 118 GLN cc_start: 0.8487 (pp30) cc_final: 0.7344 (pp30) REVERT: A 119 ARG cc_start: 0.8448 (mtt180) cc_final: 0.7745 (tpp80) REVERT: A 120 CYS cc_start: 0.8883 (m) cc_final: 0.8165 (p) REVERT: A 122 GLU cc_start: 0.8341 (pp20) cc_final: 0.8126 (pp20) REVERT: A 124 LEU cc_start: 0.9108 (mt) cc_final: 0.8489 (pp) REVERT: A 133 CYS cc_start: 0.8241 (p) cc_final: 0.7469 (t) REVERT: A 134 VAL cc_start: 0.8515 (t) cc_final: 0.8105 (p) REVERT: A 139 PHE cc_start: 0.8247 (t80) cc_final: 0.7791 (t80) REVERT: A 147 GLU cc_start: 0.8264 (pm20) cc_final: 0.7782 (pm20) REVERT: A 157 GLU cc_start: 0.8226 (mm-30) cc_final: 0.7600 (mm-30) REVERT: A 159 LYS cc_start: 0.9066 (mttt) cc_final: 0.8759 (mttt) REVERT: A 160 PHE cc_start: 0.8437 (t80) cc_final: 0.7775 (t80) REVERT: A 169 PHE cc_start: 0.8528 (t80) cc_final: 0.8030 (t80) REVERT: A 181 LEU cc_start: 0.9057 (mt) cc_final: 0.8832 (mt) REVERT: A 184 ASP cc_start: 0.8261 (p0) cc_final: 0.6943 (t0) REVERT: A 191 GLU cc_start: 0.7572 (pp20) cc_final: 0.7270 (pp20) REVERT: A 195 ARG cc_start: 0.8780 (mmp-170) cc_final: 0.8083 (mmp-170) REVERT: A 203 GLU cc_start: 0.8573 (mt-10) cc_final: 0.8111 (mt-10) REVERT: A 205 ASN cc_start: 0.8279 (t0) cc_final: 0.7968 (t0) REVERT: A 211 GLN cc_start: 0.8417 (pm20) cc_final: 0.7381 (pm20) REVERT: A 212 TYR cc_start: 0.8179 (m-10) cc_final: 0.7854 (m-10) REVERT: A 219 GLN cc_start: 0.8737 (mm-40) cc_final: 0.8177 (tp-100) REVERT: A 260 ARG cc_start: 0.7028 (mmt180) cc_final: 0.6388 (mpt180) REVERT: A 263 MET cc_start: 0.7593 (mpp) cc_final: 0.7291 (mpp) REVERT: A 291 GLN cc_start: 0.8505 (mp10) cc_final: 0.7921 (mp10) REVERT: A 298 LEU cc_start: 0.8622 (mt) cc_final: 0.8394 (mt) REVERT: A 350 PHE cc_start: 0.7906 (t80) cc_final: 0.7343 (t80) REVERT: A 356 GLN cc_start: 0.7705 (tm-30) cc_final: 0.7396 (tp-100) REVERT: A 358 ASN cc_start: 0.8960 (m110) cc_final: 0.8565 (m110) REVERT: A 361 PHE cc_start: 0.8079 (m-80) cc_final: 0.7193 (m-80) REVERT: A 372 LYS cc_start: 0.8496 (mmtp) cc_final: 0.6991 (tppt) REVERT: A 378 CYS cc_start: 0.8484 (t) cc_final: 0.8243 (t) REVERT: A 408 GLU cc_start: 0.7640 (pm20) cc_final: 0.7274 (pm20) REVERT: A 415 LEU cc_start: 0.8411 (tp) cc_final: 0.8170 (tp) REVERT: A 430 CYS cc_start: 0.7881 (m) cc_final: 0.7603 (m) REVERT: A 442 TYR cc_start: 0.7674 (t80) cc_final: 0.7468 (t80) REVERT: A 443 PHE cc_start: 0.8009 (t80) cc_final: 0.7754 (t80) REVERT: A 454 MET cc_start: 0.6343 (mtp) cc_final: 0.6063 (ttp) REVERT: A 573 TRP cc_start: 0.7118 (p90) cc_final: 0.5470 (p90) REVERT: G 479 MET cc_start: 0.7882 (tpp) cc_final: 0.7327 (tpp) REVERT: G 487 PHE cc_start: 0.8974 (m-10) cc_final: 0.8420 (m-80) REVERT: G 494 PHE cc_start: 0.8788 (m-10) cc_final: 0.8524 (m-10) REVERT: G 495 GLU cc_start: 0.8745 (pm20) cc_final: 0.8538 (pm20) REVERT: G 525 MET cc_start: 0.8076 (mmm) cc_final: 0.7551 (mmm) REVERT: G 532 LYS cc_start: 0.8746 (mmmt) cc_final: 0.8341 (mmmt) REVERT: G 546 GLU cc_start: 0.8164 (mm-30) cc_final: 0.7528 (mt-10) REVERT: C 26 ASP cc_start: 0.8584 (t0) cc_final: 0.8176 (t0) REVERT: C 38 LYS cc_start: 0.8971 (mtmt) cc_final: 0.8327 (pttm) REVERT: C 45 GLN cc_start: 0.8945 (mt0) cc_final: 0.8328 (mt0) REVERT: C 54 PHE cc_start: 0.7869 (m-10) cc_final: 0.7171 (m-10) REVERT: C 55 GLU cc_start: 0.8369 (mp0) cc_final: 0.7547 (pm20) REVERT: C 56 GLU cc_start: 0.8556 (mt-10) cc_final: 0.7903 (pt0) REVERT: C 58 TYR cc_start: 0.8382 (t80) cc_final: 0.7759 (t80) REVERT: C 59 ARG cc_start: 0.8435 (ttp80) cc_final: 0.8031 (ttp-110) REVERT: C 60 ASN cc_start: 0.8502 (m-40) cc_final: 0.8214 (m110) REVERT: C 62 TYR cc_start: 0.8528 (t80) cc_final: 0.8076 (t80) REVERT: C 64 MET cc_start: 0.8503 (mtp) cc_final: 0.7823 (mtt) REVERT: C 68 LYS cc_start: 0.8876 (mmmt) cc_final: 0.8537 (mmpt) REVERT: C 69 HIS cc_start: 0.7808 (m-70) cc_final: 0.7455 (m-70) REVERT: C 71 GLU cc_start: 0.8106 (mp0) cc_final: 0.7898 (pm20) REVERT: C 78 ARG cc_start: 0.8923 (ttm110) cc_final: 0.8612 (mtp-110) REVERT: C 83 GLU cc_start: 0.8167 (tm-30) cc_final: 0.7878 (tp30) REVERT: C 88 LYS cc_start: 0.9015 (mptt) cc_final: 0.8630 (mmmt) REVERT: C 100 ASN cc_start: 0.8537 (m110) cc_final: 0.8335 (m110) REVERT: C 111 ASP cc_start: 0.8916 (m-30) cc_final: 0.8662 (m-30) REVERT: C 116 MET cc_start: 0.7670 (ptm) cc_final: 0.6864 (ptm) REVERT: C 122 ILE cc_start: 0.9118 (mp) cc_final: 0.8822 (tt) REVERT: C 124 MET cc_start: 0.7011 (ppp) cc_final: 0.5889 (ppp) REVERT: C 125 TYR cc_start: 0.7472 (t80) cc_final: 0.7185 (t80) REVERT: C 128 ARG cc_start: 0.8579 (mmt90) cc_final: 0.7418 (mmt90) REVERT: C 129 VAL cc_start: 0.8485 (m) cc_final: 0.7830 (m) REVERT: C 133 GLN cc_start: 0.9062 (tt0) cc_final: 0.8502 (mt0) REVERT: C 149 ASP cc_start: 0.8547 (m-30) cc_final: 0.8339 (m-30) REVERT: C 154 TYR cc_start: 0.8238 (t80) cc_final: 0.7701 (t80) REVERT: C 159 ASP cc_start: 0.8421 (p0) cc_final: 0.8115 (p0) REVERT: C 162 ARG cc_start: 0.9039 (ptm160) cc_final: 0.8191 (ttp80) REVERT: C 165 LEU cc_start: 0.9323 (mt) cc_final: 0.9064 (pp) REVERT: C 167 ASP cc_start: 0.8274 (t70) cc_final: 0.7997 (t70) REVERT: C 168 MET cc_start: 0.8901 (ptp) cc_final: 0.8204 (ptp) REVERT: C 172 GLU cc_start: 0.8421 (mm-30) cc_final: 0.7955 (mm-30) REVERT: C 184 ARG cc_start: 0.8483 (ptt-90) cc_final: 0.8104 (ptm-80) REVERT: C 188 GLN cc_start: 0.8444 (pt0) cc_final: 0.8036 (pt0) REVERT: C 189 MET cc_start: 0.8814 (ptp) cc_final: 0.8374 (ptm) REVERT: C 191 MET cc_start: 0.8269 (ppp) cc_final: 0.7849 (ppp) REVERT: C 195 LEU cc_start: 0.8886 (mt) cc_final: 0.8621 (tp) REVERT: C 198 ARG cc_start: 0.7745 (ptm160) cc_final: 0.6903 (ptm160) REVERT: C 205 PHE cc_start: 0.8492 (t80) cc_final: 0.8157 (t80) REVERT: C 206 GLU cc_start: 0.8516 (mm-30) cc_final: 0.7466 (mp0) REVERT: C 209 PHE cc_start: 0.8832 (t80) cc_final: 0.8499 (t80) REVERT: C 216 PHE cc_start: 0.8694 (t80) cc_final: 0.8412 (t80) REVERT: C 217 PHE cc_start: 0.8813 (m-10) cc_final: 0.7972 (m-10) REVERT: C 220 GLU cc_start: 0.8927 (pt0) cc_final: 0.8335 (pp20) REVERT: C 224 PHE cc_start: 0.8312 (m-10) cc_final: 0.7971 (m-10) REVERT: C 235 LYS cc_start: 0.9098 (ptpp) cc_final: 0.8892 (pttm) REVERT: C 243 GLU cc_start: 0.8683 (mt-10) cc_final: 0.8327 (mt-10) REVERT: C 244 GLU cc_start: 0.8819 (mm-30) cc_final: 0.8225 (tp30) REVERT: C 250 HIS cc_start: 0.9009 (m90) cc_final: 0.8597 (m90) REVERT: C 253 ASP cc_start: 0.8782 (t70) cc_final: 0.8420 (t70) REVERT: C 254 LYS cc_start: 0.8832 (tptp) cc_final: 0.8551 (tptp) REVERT: C 255 SER cc_start: 0.8657 (m) cc_final: 0.7370 (t) REVERT: C 258 GLU cc_start: 0.8441 (mp0) cc_final: 0.8143 (mp0) REVERT: C 260 ILE cc_start: 0.8646 (mm) cc_final: 0.8366 (tp) REVERT: C 262 LYS cc_start: 0.8543 (mttt) cc_final: 0.8278 (mttt) REVERT: C 271 LYS cc_start: 0.8940 (tmtt) cc_final: 0.8636 (tmtt) REVERT: C 272 HIS cc_start: 0.8817 (m-70) cc_final: 0.8175 (m-70) REVERT: C 274 LYS cc_start: 0.8907 (tptt) cc_final: 0.8172 (tppt) REVERT: C 276 ILE cc_start: 0.8429 (pt) cc_final: 0.7912 (tp) REVERT: C 279 MET cc_start: 0.6357 (ptm) cc_final: 0.6144 (ptm) REVERT: C 289 LYS cc_start: 0.9342 (ptpt) cc_final: 0.9130 (pttm) REVERT: C 295 ASP cc_start: 0.8481 (t0) cc_final: 0.7965 (t0) REVERT: C 298 CYS cc_start: 0.9256 (t) cc_final: 0.8864 (t) REVERT: C 299 MET cc_start: 0.9104 (mmp) cc_final: 0.8795 (mmm) REVERT: C 301 LYS cc_start: 0.8717 (pttm) cc_final: 0.8312 (pptt) REVERT: C 302 LEU cc_start: 0.9360 (mt) cc_final: 0.9118 (mt) REVERT: C 303 PHE cc_start: 0.9029 (m-80) cc_final: 0.8284 (m-80) REVERT: C 313 MET cc_start: 0.8510 (ptm) cc_final: 0.8254 (tmm) REVERT: C 317 MET cc_start: 0.8689 (ppp) cc_final: 0.8473 (ppp) REVERT: C 321 LEU cc_start: 0.8683 (tp) cc_final: 0.8251 (tp) REVERT: C 322 ARG cc_start: 0.8410 (mtm180) cc_final: 0.8184 (mtm180) REVERT: C 340 ASP cc_start: 0.8238 (m-30) cc_final: 0.7749 (m-30) REVERT: C 343 GLN cc_start: 0.8675 (mt0) cc_final: 0.8376 (mt0) REVERT: C 347 ASP cc_start: 0.8833 (m-30) cc_final: 0.8446 (m-30) REVERT: C 349 LYS cc_start: 0.9451 (pptt) cc_final: 0.9161 (pptt) REVERT: C 351 ARG cc_start: 0.9057 (ptm-80) cc_final: 0.8539 (ptt-90) REVERT: C 354 ARG cc_start: 0.9143 (ptt90) cc_final: 0.8755 (ppt170) REVERT: C 355 PHE cc_start: 0.9230 (m-10) cc_final: 0.8522 (m-10) REVERT: C 356 LEU cc_start: 0.9336 (tt) cc_final: 0.8816 (tp) REVERT: C 361 ASN cc_start: 0.8727 (m-40) cc_final: 0.8389 (p0) REVERT: C 363 ASP cc_start: 0.8437 (t70) cc_final: 0.8009 (p0) REVERT: C 365 LEU cc_start: 0.9238 (tp) cc_final: 0.8837 (tp) REVERT: C 367 LYS cc_start: 0.8803 (ttpp) cc_final: 0.8443 (ttpp) REVERT: C 370 ILE cc_start: 0.9283 (pt) cc_final: 0.8785 (pt) REVERT: C 373 ASP cc_start: 0.8162 (t70) cc_final: 0.7349 (t0) REVERT: C 374 PHE cc_start: 0.8720 (m-10) cc_final: 0.8185 (m-80) REVERT: C 377 PHE cc_start: 0.8925 (p90) cc_final: 0.7959 (p90) REVERT: C 381 ASN cc_start: 0.7380 (t0) cc_final: 0.7136 (t0) REVERT: C 391 PHE cc_start: 0.8813 (t80) cc_final: 0.8293 (t80) REVERT: C 411 ILE cc_start: 0.8651 (tp) cc_final: 0.8372 (pt) REVERT: C 413 ASP cc_start: 0.8073 (m-30) cc_final: 0.7315 (m-30) REVERT: C 416 MET cc_start: 0.8169 (ppp) cc_final: 0.7705 (ppp) REVERT: C 420 ARG cc_start: 0.8631 (tpp80) cc_final: 0.8224 (mmm160) REVERT: C 421 PHE cc_start: 0.8377 (m-80) cc_final: 0.7851 (m-80) REVERT: C 422 MET cc_start: 0.7901 (tpt) cc_final: 0.7089 (tpp) REVERT: C 430 ARG cc_start: 0.9259 (tpt170) cc_final: 0.8774 (tpp80) REVERT: C 434 GLN cc_start: 0.8833 (mt0) cc_final: 0.8429 (mt0) REVERT: C 450 SER cc_start: 0.7743 (t) cc_final: 0.7254 (p) REVERT: C 474 PHE cc_start: 0.8708 (m-80) cc_final: 0.8440 (m-80) REVERT: C 484 MET cc_start: 0.6019 (ttt) cc_final: 0.5606 (ttt) REVERT: C 532 PHE cc_start: 0.8755 (t80) cc_final: 0.7702 (t80) REVERT: C 536 ARG cc_start: 0.8781 (ttt180) cc_final: 0.8226 (mtm-85) REVERT: C 603 MET cc_start: 0.8470 (mmp) cc_final: 0.7930 (ptm) REVERT: C 625 ARG cc_start: 0.8495 (mtp180) cc_final: 0.8206 (tpt90) REVERT: C 688 ARG cc_start: 0.8850 (tpp80) cc_final: 0.8637 (tpp80) REVERT: C 694 LYS cc_start: 0.9179 (ptpt) cc_final: 0.8975 (pttp) REVERT: C 734 PHE cc_start: 0.7919 (p90) cc_final: 0.6641 (p90) REVERT: B 13 TYR cc_start: 0.8717 (t80) cc_final: 0.8435 (t80) REVERT: B 20 GLN cc_start: 0.8795 (tp40) cc_final: 0.8549 (tp-100) REVERT: B 22 LYS cc_start: 0.8552 (tppt) cc_final: 0.7380 (tppt) REVERT: B 26 GLU cc_start: 0.8219 (mt-10) cc_final: 0.7893 (mt-10) REVERT: B 42 PHE cc_start: 0.7885 (m-80) cc_final: 0.7367 (m-80) REVERT: B 45 HIS cc_start: 0.6856 (m170) cc_final: 0.6535 (m-70) REVERT: B 49 LEU cc_start: 0.7777 (mt) cc_final: 0.7437 (mt) REVERT: B 51 THR cc_start: 0.8520 (t) cc_final: 0.8199 (p) REVERT: B 52 CYS cc_start: 0.8169 (t) cc_final: 0.7369 (p) REVERT: B 55 TYR cc_start: 0.8449 (t80) cc_final: 0.7800 (t80) REVERT: B 61 MET cc_start: 0.7861 (mmp) cc_final: 0.7644 (mmm) REVERT: B 74 LEU cc_start: 0.8802 (mp) cc_final: 0.8584 (mp) REVERT: B 75 ARG cc_start: 0.8343 (mmt90) cc_final: 0.7929 (mmt-90) REVERT: B 78 ASP cc_start: 0.7884 (t0) cc_final: 0.7640 (t70) REVERT: B 83 GLN cc_start: 0.8581 (tp40) cc_final: 0.7970 (tp40) REVERT: B 90 TYR cc_start: 0.8426 (m-80) cc_final: 0.8095 (m-80) REVERT: B 96 MET cc_start: 0.7483 (pmm) cc_final: 0.7020 (pmm) REVERT: B 104 LEU cc_start: 0.8732 (tp) cc_final: 0.8398 (tp) REVERT: B 114 GLU cc_start: 0.7566 (mp0) cc_final: 0.7133 (mp0) REVERT: B 121 ARG cc_start: 0.7649 (ttp-110) cc_final: 0.7356 (ttp-110) REVERT: B 123 TYR cc_start: 0.8618 (t80) cc_final: 0.7995 (t80) REVERT: B 124 LEU cc_start: 0.8083 (mt) cc_final: 0.7691 (mt) REVERT: B 127 LYS cc_start: 0.9016 (mmtt) cc_final: 0.8573 (mmtt) REVERT: B 136 LEU cc_start: 0.8418 (mp) cc_final: 0.7815 (mp) REVERT: B 146 GLU cc_start: 0.7587 (pm20) cc_final: 0.6943 (pm20) REVERT: B 149 LYS cc_start: 0.8476 (tttt) cc_final: 0.7879 (tttt) REVERT: B 150 GLN cc_start: 0.8663 (mm110) cc_final: 0.8056 (mm-40) REVERT: B 153 LYS cc_start: 0.8860 (tttt) cc_final: 0.8359 (tptt) REVERT: B 154 ARG cc_start: 0.8189 (mtt180) cc_final: 0.7343 (mtm110) REVERT: B 155 MET cc_start: 0.8368 (tpp) cc_final: 0.7888 (tpp) REVERT: B 157 GLU cc_start: 0.8407 (mm-30) cc_final: 0.7077 (mm-30) REVERT: B 158 HIS cc_start: 0.8171 (t-90) cc_final: 0.7822 (t-90) REVERT: B 164 TYR cc_start: 0.7940 (p90) cc_final: 0.7088 (p90) REVERT: B 165 HIS cc_start: 0.7883 (m-70) cc_final: 0.7579 (m-70) REVERT: B 169 PHE cc_start: 0.8697 (t80) cc_final: 0.8139 (t80) REVERT: B 170 MET cc_start: 0.8250 (mpp) cc_final: 0.7921 (mpp) REVERT: B 171 GLN cc_start: 0.8872 (pt0) cc_final: 0.8567 (pp30) REVERT: B 174 HIS cc_start: 0.8642 (t-90) cc_final: 0.8165 (t-90) REVERT: B 184 ASP cc_start: 0.7640 (p0) cc_final: 0.7172 (m-30) REVERT: B 185 ASN cc_start: 0.7684 (m-40) cc_final: 0.6734 (m-40) REVERT: B 187 ASN cc_start: 0.6767 (t0) cc_final: 0.6223 (m110) REVERT: B 191 GLU cc_start: 0.6943 (pp20) cc_final: 0.6134 (pp20) REVERT: B 195 ARG cc_start: 0.8711 (ttp-170) cc_final: 0.8054 (ttp80) REVERT: B 199 MET cc_start: 0.8817 (mmp) cc_final: 0.8590 (mmm) REVERT: B 201 TRP cc_start: 0.7949 (t60) cc_final: 0.7678 (t60) REVERT: B 204 TYR cc_start: 0.8325 (t80) cc_final: 0.7899 (t80) REVERT: B 212 TYR cc_start: 0.8304 (m-10) cc_final: 0.7952 (m-10) REVERT: B 253 MET cc_start: 0.4963 (tpp) cc_final: 0.4487 (tpt) REVERT: B 286 VAL cc_start: 0.8048 (p) cc_final: 0.7841 (t) REVERT: B 291 GLN cc_start: 0.8460 (mp10) cc_final: 0.8036 (mp10) REVERT: B 348 ASN cc_start: 0.8364 (p0) cc_final: 0.8089 (p0) REVERT: B 352 TRP cc_start: 0.8391 (t60) cc_final: 0.7981 (t60) REVERT: B 353 PHE cc_start: 0.8765 (t80) cc_final: 0.8043 (t80) REVERT: B 361 PHE cc_start: 0.8039 (m-10) cc_final: 0.7582 (m-10) REVERT: B 366 MET cc_start: 0.8691 (mtm) cc_final: 0.8253 (mtm) REVERT: B 368 PHE cc_start: 0.8428 (m-80) cc_final: 0.7920 (m-80) REVERT: B 375 LEU cc_start: 0.8584 (mt) cc_final: 0.8298 (mt) REVERT: B 383 TYR cc_start: 0.8094 (m-80) cc_final: 0.7614 (m-80) REVERT: B 408 GLU cc_start: 0.7664 (pm20) cc_final: 0.7161 (pm20) REVERT: B 511 MET cc_start: 0.6448 (mmm) cc_final: 0.6177 (mmm) REVERT: B 526 ARG cc_start: 0.7591 (mmt-90) cc_final: 0.7263 (mmm160) REVERT: B 537 PHE cc_start: 0.8848 (t80) cc_final: 0.8027 (t80) REVERT: B 538 MET cc_start: 0.7774 (mpp) cc_final: 0.7532 (mpp) REVERT: B 587 TYR cc_start: 0.5951 (m-80) cc_final: 0.5340 (m-80) REVERT: H 470 TYR cc_start: 0.8142 (t80) cc_final: 0.7702 (t80) REVERT: H 480 LYS cc_start: 0.9176 (mttp) cc_final: 0.8691 (tptp) REVERT: H 484 ILE cc_start: 0.8990 (tp) cc_final: 0.8361 (tp) REVERT: H 487 PHE cc_start: 0.9004 (m-10) cc_final: 0.8187 (m-10) REVERT: H 490 THR cc_start: 0.8507 (p) cc_final: 0.8197 (p) REVERT: H 493 ILE cc_start: 0.8472 (tp) cc_final: 0.8072 (tp) REVERT: H 494 PHE cc_start: 0.9013 (m-10) cc_final: 0.8738 (m-10) REVERT: H 496 GLU cc_start: 0.8048 (tm-30) cc_final: 0.7616 (tm-30) REVERT: H 537 GLU cc_start: 0.8378 (pt0) cc_final: 0.7676 (tm-30) REVERT: H 544 ARG cc_start: 0.8427 (mtm110) cc_final: 0.8220 (mtm110) REVERT: H 546 GLU cc_start: 0.8843 (mm-30) cc_final: 0.8410 (mp0) REVERT: H 551 LYS cc_start: 0.8272 (pptt) cc_final: 0.7852 (pttm) REVERT: F 39 ASN cc_start: 0.8153 (m-40) cc_final: 0.7783 (m-40) REVERT: F 42 GLN cc_start: 0.8866 (mt0) cc_final: 0.8586 (mt0) REVERT: F 44 ILE cc_start: 0.9032 (tt) cc_final: 0.8701 (pt) REVERT: F 45 GLN cc_start: 0.8863 (mm-40) cc_final: 0.8315 (mt0) REVERT: F 46 ARG cc_start: 0.8391 (mtt180) cc_final: 0.7733 (mpp80) REVERT: F 47 LYS cc_start: 0.8601 (mmmt) cc_final: 0.8065 (tptp) REVERT: F 54 PHE cc_start: 0.7850 (m-10) cc_final: 0.7608 (m-10) REVERT: F 56 GLU cc_start: 0.7824 (pt0) cc_final: 0.7466 (mm-30) REVERT: F 58 TYR cc_start: 0.8450 (t80) cc_final: 0.8142 (t80) REVERT: F 72 LYS cc_start: 0.9047 (pptt) cc_final: 0.8221 (pptt) REVERT: F 78 ARG cc_start: 0.8932 (ttt180) cc_final: 0.8583 (ttm-80) REVERT: F 79 GLU cc_start: 0.8356 (tm-30) cc_final: 0.8071 (tm-30) REVERT: F 80 VAL cc_start: 0.8874 (t) cc_final: 0.8562 (p) REVERT: F 89 VAL cc_start: 0.7635 (m) cc_final: 0.7381 (p) REVERT: F 107 GLN cc_start: 0.7882 (tp40) cc_final: 0.6499 (tp40) REVERT: F 111 ASP cc_start: 0.8106 (m-30) cc_final: 0.6848 (m-30) REVERT: F 112 HIS cc_start: 0.7715 (t70) cc_final: 0.6283 (t70) REVERT: F 113 GLN cc_start: 0.8306 (tt0) cc_final: 0.7927 (tt0) REVERT: F 116 MET cc_start: 0.7734 (ptm) cc_final: 0.6997 (ptm) REVERT: F 118 MET cc_start: 0.8575 (mmp) cc_final: 0.8161 (mmm) REVERT: F 121 ASP cc_start: 0.8443 (m-30) cc_final: 0.8003 (m-30) REVERT: F 133 GLN cc_start: 0.8833 (tt0) cc_final: 0.8496 (tt0) REVERT: F 141 ASN cc_start: 0.8231 (m110) cc_final: 0.7628 (m110) REVERT: F 145 ILE cc_start: 0.7754 (tt) cc_final: 0.7365 (tt) REVERT: F 149 ASP cc_start: 0.7544 (m-30) cc_final: 0.7218 (m-30) REVERT: F 154 TYR cc_start: 0.7414 (t80) cc_final: 0.6706 (t80) REVERT: F 163 GLN cc_start: 0.8639 (mm-40) cc_final: 0.8109 (pt0) REVERT: F 165 LEU cc_start: 0.9077 (mt) cc_final: 0.8646 (pp) REVERT: F 166 LEU cc_start: 0.8615 (mt) cc_final: 0.8315 (pp) REVERT: F 171 ARG cc_start: 0.8498 (ptm160) cc_final: 0.7850 (ptm-80) REVERT: F 180 ARG cc_start: 0.8276 (ptp-110) cc_final: 0.7785 (mtp180) REVERT: F 191 MET cc_start: 0.8261 (tpt) cc_final: 0.7697 (mmm) REVERT: F 199 SER cc_start: 0.8652 (m) cc_final: 0.8194 (p) REVERT: F 209 PHE cc_start: 0.8029 (t80) cc_final: 0.7699 (t80) REVERT: F 215 GLU cc_start: 0.8359 (pp20) cc_final: 0.7890 (pp20) REVERT: F 216 PHE cc_start: 0.8245 (t80) cc_final: 0.7776 (t80) REVERT: F 219 MET cc_start: 0.8866 (mmp) cc_final: 0.8499 (mmt) REVERT: F 224 PHE cc_start: 0.8731 (m-10) cc_final: 0.8481 (m-10) REVERT: F 238 GLU cc_start: 0.8219 (tp30) cc_final: 0.7236 (tp30) REVERT: F 242 ASN cc_start: 0.8455 (m-40) cc_final: 0.7632 (m-40) REVERT: F 243 GLU cc_start: 0.8521 (pt0) cc_final: 0.7530 (pt0) REVERT: F 245 ILE cc_start: 0.8494 (mm) cc_final: 0.7685 (mt) REVERT: F 246 GLU cc_start: 0.7698 (pp20) cc_final: 0.7114 (pp20) REVERT: F 249 MET cc_start: 0.8894 (mtm) cc_final: 0.8313 (mtm) REVERT: F 250 HIS cc_start: 0.8943 (m-70) cc_final: 0.8180 (m90) REVERT: F 259 PRO cc_start: 0.8982 (Cg_exo) cc_final: 0.8608 (Cg_endo) REVERT: F 273 MET cc_start: 0.8253 (ptp) cc_final: 0.7994 (ptm) REVERT: F 286 HIS cc_start: 0.8180 (t-90) cc_final: 0.7697 (t-170) REVERT: F 287 MET cc_start: 0.8327 (ttp) cc_final: 0.7442 (ttt) REVERT: F 295 ASP cc_start: 0.8614 (t0) cc_final: 0.8276 (t0) REVERT: F 299 MET cc_start: 0.8945 (mmp) cc_final: 0.8419 (mmm) REVERT: F 302 LEU cc_start: 0.8986 (mt) cc_final: 0.8372 (mt) REVERT: F 303 PHE cc_start: 0.8625 (m-10) cc_final: 0.8078 (m-80) REVERT: F 305 ARG cc_start: 0.8297 (mtm180) cc_final: 0.7959 (ptp90) REVERT: F 313 MET cc_start: 0.8977 (ptt) cc_final: 0.8607 (ptt) REVERT: F 314 CYS cc_start: 0.8526 (p) cc_final: 0.8176 (p) REVERT: F 317 MET cc_start: 0.8397 (ppp) cc_final: 0.7984 (ppp) REVERT: F 320 TYR cc_start: 0.8714 (t80) cc_final: 0.8435 (t80) REVERT: F 322 ARG cc_start: 0.8750 (mtm180) cc_final: 0.8312 (mmt90) REVERT: F 326 LYS cc_start: 0.8909 (mppt) cc_final: 0.8228 (mmtm) REVERT: F 337 ASN cc_start: 0.8348 (t0) cc_final: 0.8073 (t0) REVERT: F 340 ASP cc_start: 0.8490 (m-30) cc_final: 0.8142 (m-30) REVERT: F 342 ILE cc_start: 0.9324 (tt) cc_final: 0.8955 (pt) REVERT: F 343 GLN cc_start: 0.9222 (mm-40) cc_final: 0.8711 (mm-40) REVERT: F 349 LYS cc_start: 0.9106 (pptt) cc_final: 0.8680 (ptmm) REVERT: F 351 ARG cc_start: 0.8683 (ptm-80) cc_final: 0.8047 (ppt170) REVERT: F 352 PHE cc_start: 0.8492 (m-10) cc_final: 0.7800 (m-80) REVERT: F 354 ARG cc_start: 0.8758 (ptp-170) cc_final: 0.8231 (ptt-90) REVERT: F 361 ASN cc_start: 0.8466 (m-40) cc_final: 0.7733 (p0) REVERT: F 364 ARG cc_start: 0.8862 (tmm160) cc_final: 0.8211 (tmm160) REVERT: F 365 LEU cc_start: 0.9164 (tt) cc_final: 0.8857 (tt) REVERT: F 366 PHE cc_start: 0.8938 (m-80) cc_final: 0.7785 (m-80) REVERT: F 367 LYS cc_start: 0.9360 (ttpp) cc_final: 0.9013 (pttp) REVERT: F 374 PHE cc_start: 0.8354 (m-10) cc_final: 0.7904 (m-80) REVERT: F 376 TYR cc_start: 0.7771 (t80) cc_final: 0.6633 (t80) REVERT: F 387 TYR cc_start: 0.8943 (m-10) cc_final: 0.8647 (m-10) REVERT: F 409 GLU cc_start: 0.8346 (tm-30) cc_final: 0.7842 (tm-30) REVERT: F 413 ASP cc_start: 0.8535 (m-30) cc_final: 0.7921 (m-30) REVERT: F 429 GLU cc_start: 0.8507 (pp20) cc_final: 0.8292 (pp20) REVERT: F 433 LYS cc_start: 0.9251 (pttt) cc_final: 0.8868 (pttm) REVERT: F 436 LEU cc_start: 0.9127 (mt) cc_final: 0.8903 (mt) REVERT: F 450 SER cc_start: 0.8619 (t) cc_final: 0.8101 (p) REVERT: F 454 MET cc_start: 0.8955 (ptt) cc_final: 0.8364 (ptt) REVERT: F 473 MET cc_start: 0.8055 (mmm) cc_final: 0.7627 (mmm) REVERT: F 484 MET cc_start: 0.7738 (ttt) cc_final: 0.7326 (tpt) REVERT: F 539 TYR cc_start: 0.8599 (t80) cc_final: 0.7435 (t80) REVERT: F 624 GLU cc_start: 0.8187 (tm-30) cc_final: 0.7886 (tm-30) REVERT: F 629 ARG cc_start: 0.8514 (ttm110) cc_final: 0.8181 (ptp-110) REVERT: F 690 GLU cc_start: 0.8631 (tm-30) cc_final: 0.8387 (tm-30) REVERT: F 699 ARG cc_start: 0.8713 (ttm110) cc_final: 0.8166 (mtp180) REVERT: F 700 LYS cc_start: 0.9006 (mttt) cc_final: 0.8743 (mtpp) REVERT: F 702 GLU cc_start: 0.8796 (mt-10) cc_final: 0.8470 (mt-10) REVERT: F 725 GLU cc_start: 0.8679 (tp30) cc_final: 0.8367 (tp30) REVERT: F 734 PHE cc_start: 0.8530 (p90) cc_final: 0.8158 (p90) REVERT: D 25 LYS cc_start: 0.8361 (tptp) cc_final: 0.8078 (mmtp) REVERT: D 32 LEU cc_start: 0.6803 (tp) cc_final: 0.6556 (tp) outliers start: 4 outliers final: 1 residues processed: 946 average time/residue: 0.2220 time to fit residues: 319.7244 Evaluate side-chains 876 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 875 time to evaluate : 1.081 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 296 optimal weight: 2.9990 chunk 54 optimal weight: 4.9990 chunk 288 optimal weight: 3.9990 chunk 178 optimal weight: 1.9990 chunk 10 optimal weight: 1.9990 chunk 6 optimal weight: 7.9990 chunk 230 optimal weight: 0.0060 chunk 103 optimal weight: 0.3980 chunk 105 optimal weight: 0.6980 chunk 305 optimal weight: 0.9980 chunk 26 optimal weight: 0.3980 overall best weight: 0.4996 ------------------------------------------------------------------------------- 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 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 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 552 HIS ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 593 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 73 HIS ** B 306 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 316 ASN B 356 GLN H 441 ASN ** F 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 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: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4475 r_free = 0.4475 target = 0.184153 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3931 r_free = 0.3931 target = 0.139304 restraints weight = 77412.651| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.4000 r_free = 0.4000 target = 0.144558 restraints weight = 44432.858| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.4048 r_free = 0.4048 target = 0.148317 restraints weight = 29406.560| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.4081 r_free = 0.4081 target = 0.150992 restraints weight = 21191.659| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.4098 r_free = 0.4098 target = 0.152441 restraints weight = 16365.005| |-----------------------------------------------------------------------------| r_work (final): 0.4095 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6584 moved from start: 0.5121 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 29233 Z= 0.144 Angle : 0.647 9.216 39417 Z= 0.342 Chirality : 0.044 0.229 4306 Planarity : 0.004 0.063 5063 Dihedral : 4.730 83.880 3863 Min Nonbonded Distance : 2.283 Molprobity Statistics. All-atom Clashscore : 15.73 Ramachandran Plot: Outliers : 0.32 % Allowed : 8.52 % Favored : 91.17 % Rotamer: Outliers : 0.03 % Allowed : 2.34 % Favored : 97.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.37 (0.14), residues: 3475 helix: 0.33 (0.13), residues: 1649 sheet: -0.59 (0.27), residues: 346 loop : -2.48 (0.15), residues: 1480 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.000 ARG A 396 TYR 0.022 0.001 TYR G 463 PHE 0.019 0.001 PHE B 139 TRP 0.028 0.002 TRP C 34 HIS 0.009 0.001 HIS C 701 Details of bonding type rmsd covalent geometry : bond 0.00298 (29211) covalent geometry : angle 0.64627 (39405) hydrogen bonds : bond 0.03863 ( 1434) hydrogen bonds : angle 4.83227 ( 4152) metal coordination : bond 0.00572 ( 22) metal coordination : angle 1.76143 ( 12) *********************** 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 940 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 939 time to evaluate : 1.074 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: 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: 0.8024 (pm20) cc_final: 0.7768 (pm20) REVERT: A 19 GLU cc_start: 0.7796 (pp20) cc_final: 0.7477 (pp20) REVERT: A 20 GLN cc_start: 0.8283 (tp40) cc_final: 0.7774 (tp-100) REVERT: A 22 LYS cc_start: 0.8241 (tppt) cc_final: 0.7803 (tppt) REVERT: A 33 ILE cc_start: 0.8037 (tp) cc_final: 0.7738 (tp) REVERT: A 37 VAL cc_start: 0.7190 (m) cc_final: 0.6787 (p) REVERT: A 46 LYS cc_start: 0.7055 (mtmm) cc_final: 0.6551 (mtmm) REVERT: A 47 MET cc_start: 0.7693 (mmp) cc_final: 0.7482 (mmp) REVERT: A 57 ARG cc_start: 0.8202 (ttt180) cc_final: 0.7795 (ttp80) REVERT: A 83 GLN cc_start: 0.8734 (tp40) cc_final: 0.8391 (tp40) REVERT: A 85 ILE cc_start: 0.8799 (mm) cc_final: 0.8584 (mm) REVERT: A 93 ASN cc_start: 0.7808 (p0) cc_final: 0.7510 (p0) REVERT: A 102 GLU cc_start: 0.8055 (pm20) cc_final: 0.7702 (pm20) REVERT: A 103 GLN cc_start: 0.7907 (pm20) cc_final: 0.7678 (pm20) REVERT: A 105 TYR cc_start: 0.8105 (t80) cc_final: 0.7475 (t80) REVERT: A 112 GLN cc_start: 0.7340 (mp10) cc_final: 0.6928 (mp-120) REVERT: A 114 GLU cc_start: 0.7652 (mm-30) cc_final: 0.7347 (mm-30) REVERT: A 117 LEU cc_start: 0.8614 (mt) cc_final: 0.8250 (tt) REVERT: A 118 GLN cc_start: 0.8562 (pp30) cc_final: 0.7525 (pp30) REVERT: A 119 ARG cc_start: 0.8444 (mtt180) cc_final: 0.7764 (tpp80) REVERT: A 120 CYS cc_start: 0.8711 (m) cc_final: 0.8167 (p) REVERT: A 124 LEU cc_start: 0.9099 (mt) cc_final: 0.8418 (pp) REVERT: A 133 CYS cc_start: 0.8358 (p) cc_final: 0.7463 (t) REVERT: A 134 VAL cc_start: 0.8506 (t) cc_final: 0.8109 (p) REVERT: A 139 PHE cc_start: 0.8338 (t80) cc_final: 0.7764 (t80) REVERT: A 141 ASP cc_start: 0.8627 (t0) cc_final: 0.8413 (t0) REVERT: A 150 GLN cc_start: 0.8564 (mm110) cc_final: 0.8354 (mm-40) REVERT: A 155 MET cc_start: 0.8213 (tpp) cc_final: 0.7442 (tpp) REVERT: A 157 GLU cc_start: 0.8204 (mm-30) cc_final: 0.7550 (mm-30) REVERT: A 159 LYS cc_start: 0.9089 (mttt) cc_final: 0.8628 (mttt) REVERT: A 160 PHE cc_start: 0.8468 (t80) cc_final: 0.7957 (t80) REVERT: A 169 PHE cc_start: 0.8589 (t80) cc_final: 0.7991 (t80) REVERT: A 181 LEU cc_start: 0.9088 (mt) cc_final: 0.8818 (mt) REVERT: A 189 GLU cc_start: 0.7904 (mp0) cc_final: 0.7569 (pm20) REVERT: A 191 GLU cc_start: 0.7771 (pp20) cc_final: 0.7372 (pp20) REVERT: A 195 ARG cc_start: 0.8755 (mmp-170) cc_final: 0.8458 (ttp80) REVERT: A 201 TRP cc_start: 0.8256 (t60) cc_final: 0.7725 (t60) REVERT: A 205 ASN cc_start: 0.8355 (t0) cc_final: 0.8002 (t0) REVERT: A 211 GLN cc_start: 0.8392 (pm20) cc_final: 0.8013 (pm20) REVERT: A 212 TYR cc_start: 0.7945 (m-10) cc_final: 0.7649 (m-10) REVERT: A 219 GLN cc_start: 0.8757 (mm-40) cc_final: 0.8032 (tp-100) REVERT: A 260 ARG cc_start: 0.7230 (mmt180) cc_final: 0.6434 (mpt180) REVERT: A 294 LYS cc_start: 0.8335 (mmtt) cc_final: 0.7952 (mmmm) REVERT: A 298 LEU cc_start: 0.8569 (mt) cc_final: 0.8349 (mt) REVERT: A 350 PHE cc_start: 0.7894 (t80) cc_final: 0.7304 (t80) REVERT: A 353 PHE cc_start: 0.8948 (t80) cc_final: 0.8725 (t80) REVERT: A 356 GLN cc_start: 0.7756 (tm-30) cc_final: 0.7501 (tp-100) REVERT: A 358 ASN cc_start: 0.8964 (m110) cc_final: 0.8571 (m110) REVERT: A 361 PHE cc_start: 0.8250 (m-80) cc_final: 0.7258 (m-80) REVERT: A 408 GLU cc_start: 0.7713 (pm20) cc_final: 0.7345 (pm20) REVERT: A 415 LEU cc_start: 0.8402 (tp) cc_final: 0.8158 (tp) REVERT: A 430 CYS cc_start: 0.8123 (m) cc_final: 0.7861 (m) REVERT: A 443 PHE cc_start: 0.8007 (t80) cc_final: 0.7752 (t80) REVERT: A 454 MET cc_start: 0.6528 (mtp) cc_final: 0.6307 (ttp) REVERT: A 573 TRP cc_start: 0.7093 (p90) cc_final: 0.5138 (p90) REVERT: A 587 TYR cc_start: 0.7380 (m-10) cc_final: 0.6981 (m-80) REVERT: G 403 GLU cc_start: 0.6457 (tp30) cc_final: 0.5941 (mm-30) REVERT: G 479 MET cc_start: 0.7914 (tpp) cc_final: 0.7325 (tpp) REVERT: G 487 PHE cc_start: 0.8984 (m-80) cc_final: 0.8521 (m-80) REVERT: G 492 LYS cc_start: 0.7444 (tppt) cc_final: 0.7042 (tppt) REVERT: G 494 PHE cc_start: 0.8755 (m-10) cc_final: 0.8492 (m-10) REVERT: G 495 GLU cc_start: 0.8772 (pm20) cc_final: 0.8523 (pm20) REVERT: G 525 MET cc_start: 0.8056 (mmm) cc_final: 0.7537 (mmm) REVERT: G 532 LYS cc_start: 0.8825 (mmmt) cc_final: 0.8440 (mmmt) REVERT: G 546 GLU cc_start: 0.8120 (mm-30) cc_final: 0.7495 (mt-10) REVERT: C 26 ASP cc_start: 0.8584 (t0) cc_final: 0.8137 (t0) REVERT: C 38 LYS cc_start: 0.8969 (mtmt) cc_final: 0.8722 (pttm) REVERT: C 45 GLN cc_start: 0.8919 (mt0) cc_final: 0.8339 (mt0) REVERT: C 48 ASN cc_start: 0.8332 (t0) cc_final: 0.8081 (m-40) REVERT: C 54 PHE cc_start: 0.7902 (m-10) cc_final: 0.7667 (m-10) REVERT: C 55 GLU cc_start: 0.8287 (mp0) cc_final: 0.7439 (pm20) REVERT: C 56 GLU cc_start: 0.8589 (mt-10) cc_final: 0.7729 (pt0) REVERT: C 58 TYR cc_start: 0.8367 (t80) cc_final: 0.7865 (t80) REVERT: C 59 ARG cc_start: 0.8276 (ttp80) cc_final: 0.7706 (ptp-110) REVERT: C 60 ASN cc_start: 0.8461 (m-40) cc_final: 0.8078 (m110) REVERT: C 64 MET cc_start: 0.8560 (mtp) cc_final: 0.7781 (mtp) REVERT: C 68 LYS cc_start: 0.8944 (mmmt) cc_final: 0.8667 (mmtt) REVERT: C 69 HIS cc_start: 0.7842 (m-70) cc_final: 0.7615 (m-70) REVERT: C 72 LYS cc_start: 0.9204 (mppt) cc_final: 0.9000 (ptpp) REVERT: C 77 LEU cc_start: 0.8966 (tp) cc_final: 0.8669 (tp) REVERT: C 78 ARG cc_start: 0.8981 (ttm110) cc_final: 0.8601 (ttp80) REVERT: C 83 GLU cc_start: 0.8228 (tm-30) cc_final: 0.7894 (tp30) REVERT: C 88 LYS cc_start: 0.8945 (mptt) cc_final: 0.8594 (mmmt) REVERT: C 100 ASN cc_start: 0.8461 (m110) cc_final: 0.8254 (m110) REVERT: C 111 ASP cc_start: 0.8923 (m-30) cc_final: 0.8669 (m-30) REVERT: C 113 GLN cc_start: 0.8658 (tt0) cc_final: 0.8265 (tt0) REVERT: C 116 MET cc_start: 0.7469 (ptm) cc_final: 0.6782 (ptm) REVERT: C 124 MET cc_start: 0.7149 (ppp) cc_final: 0.6203 (ppp) REVERT: C 125 TYR cc_start: 0.7511 (t80) cc_final: 0.7210 (t80) REVERT: C 128 ARG cc_start: 0.8621 (mmt90) cc_final: 0.7522 (mmt90) REVERT: C 129 VAL cc_start: 0.8568 (m) cc_final: 0.7970 (m) REVERT: C 130 TYR cc_start: 0.8433 (t80) cc_final: 0.8070 (t80) REVERT: C 133 GLN cc_start: 0.9028 (tt0) cc_final: 0.8567 (mt0) REVERT: C 149 ASP cc_start: 0.8593 (m-30) cc_final: 0.8339 (m-30) REVERT: C 150 GLN cc_start: 0.8124 (tm-30) cc_final: 0.7373 (tm-30) REVERT: C 151 VAL cc_start: 0.8632 (t) cc_final: 0.8423 (t) REVERT: C 154 TYR cc_start: 0.8281 (t80) cc_final: 0.7726 (t80) REVERT: C 159 ASP cc_start: 0.8414 (p0) cc_final: 0.8097 (p0) REVERT: C 162 ARG cc_start: 0.9074 (ptm160) cc_final: 0.8239 (ttp80) REVERT: C 163 GLN cc_start: 0.8977 (mm-40) cc_final: 0.8535 (pp30) REVERT: C 165 LEU cc_start: 0.9334 (mt) cc_final: 0.9022 (pp) REVERT: C 168 MET cc_start: 0.8981 (ptp) cc_final: 0.8280 (ptp) REVERT: C 172 GLU cc_start: 0.8412 (mm-30) cc_final: 0.7912 (mm-30) REVERT: C 184 ARG cc_start: 0.8503 (ptt-90) cc_final: 0.8238 (ptm-80) REVERT: C 188 GLN cc_start: 0.8396 (pt0) cc_final: 0.8091 (pt0) REVERT: C 191 MET cc_start: 0.8364 (ppp) cc_final: 0.7860 (ppp) REVERT: C 198 ARG cc_start: 0.7836 (ptm160) cc_final: 0.5514 (ptm160) REVERT: C 202 GLU cc_start: 0.8338 (mm-30) cc_final: 0.7447 (mm-30) REVERT: C 203 GLU cc_start: 0.8007 (pp20) cc_final: 0.7658 (pp20) REVERT: C 205 PHE cc_start: 0.8413 (t80) cc_final: 0.8173 (t80) REVERT: C 206 GLU cc_start: 0.8523 (mm-30) cc_final: 0.7351 (mp0) REVERT: C 209 PHE cc_start: 0.8909 (t80) cc_final: 0.8535 (t80) REVERT: C 212 MET cc_start: 0.8689 (ppp) cc_final: 0.8428 (ppp) REVERT: C 216 PHE cc_start: 0.8844 (t80) cc_final: 0.8580 (t80) REVERT: C 217 PHE cc_start: 0.8781 (m-10) cc_final: 0.7968 (m-10) REVERT: C 220 GLU cc_start: 0.8913 (pt0) cc_final: 0.8285 (pp20) REVERT: C 224 PHE cc_start: 0.8374 (m-10) cc_final: 0.7801 (m-10) REVERT: C 238 GLU cc_start: 0.8895 (tp30) cc_final: 0.8644 (tp30) REVERT: C 241 ILE cc_start: 0.9194 (mt) cc_final: 0.8950 (mt) REVERT: C 243 GLU cc_start: 0.8706 (mt-10) cc_final: 0.8295 (mt-10) REVERT: C 244 GLU cc_start: 0.8783 (mm-30) cc_final: 0.8251 (tp30) REVERT: C 250 HIS cc_start: 0.9018 (m90) cc_final: 0.8629 (m90) REVERT: C 253 ASP cc_start: 0.8914 (t70) cc_final: 0.8605 (t70) REVERT: C 254 LYS cc_start: 0.8847 (tptp) cc_final: 0.8478 (tptp) REVERT: C 255 SER cc_start: 0.8667 (m) cc_final: 0.7378 (p) REVERT: C 258 GLU cc_start: 0.8531 (mp0) cc_final: 0.7970 (mp0) REVERT: C 260 ILE cc_start: 0.8607 (mm) cc_final: 0.8321 (tp) REVERT: C 262 LYS cc_start: 0.8530 (mttt) cc_final: 0.8290 (mttt) REVERT: C 267 GLU cc_start: 0.8098 (mm-30) cc_final: 0.7463 (mm-30) REVERT: C 271 LYS cc_start: 0.8929 (tmtt) cc_final: 0.8633 (tmtt) REVERT: C 272 HIS cc_start: 0.8792 (m-70) cc_final: 0.8221 (m-70) REVERT: C 274 LYS cc_start: 0.8941 (tptt) cc_final: 0.8219 (tppt) REVERT: C 276 ILE cc_start: 0.8615 (pt) cc_final: 0.8087 (tp) REVERT: C 286 HIS cc_start: 0.8504 (m170) cc_final: 0.7975 (m170) REVERT: C 288 LEU cc_start: 0.8982 (mt) cc_final: 0.8764 (mt) REVERT: C 289 LYS cc_start: 0.9344 (ptpt) cc_final: 0.9123 (pttm) REVERT: C 295 ASP cc_start: 0.8444 (t0) cc_final: 0.7877 (t0) REVERT: C 298 CYS cc_start: 0.9287 (t) cc_final: 0.8951 (t) REVERT: C 299 MET cc_start: 0.9144 (mmp) cc_final: 0.8854 (mmm) REVERT: C 301 LYS cc_start: 0.8737 (pttm) cc_final: 0.8337 (pptt) REVERT: C 302 LEU cc_start: 0.9332 (mt) cc_final: 0.9098 (mt) REVERT: C 303 PHE cc_start: 0.9103 (m-80) cc_final: 0.8268 (m-80) REVERT: C 311 LYS cc_start: 0.8922 (mptt) cc_final: 0.8584 (pttm) REVERT: C 313 MET cc_start: 0.8568 (ptm) cc_final: 0.8267 (tmm) REVERT: C 317 MET cc_start: 0.8634 (ppp) cc_final: 0.8408 (ppp) REVERT: C 321 LEU cc_start: 0.8690 (tp) cc_final: 0.8292 (tp) REVERT: C 340 ASP cc_start: 0.8298 (m-30) cc_final: 0.7817 (m-30) REVERT: C 343 GLN cc_start: 0.8721 (mt0) cc_final: 0.8422 (mt0) REVERT: C 347 ASP cc_start: 0.8843 (m-30) cc_final: 0.8303 (m-30) REVERT: C 349 LYS cc_start: 0.9488 (pptt) cc_final: 0.9205 (pptt) REVERT: C 351 ARG cc_start: 0.9091 (ptm-80) cc_final: 0.8430 (ptt-90) REVERT: C 354 ARG cc_start: 0.9174 (ptt90) cc_final: 0.8475 (tmm-80) REVERT: C 355 PHE cc_start: 0.9228 (m-10) cc_final: 0.8623 (m-10) REVERT: C 356 LEU cc_start: 0.9360 (tt) cc_final: 0.8849 (tp) REVERT: C 361 ASN cc_start: 0.8772 (m-40) cc_final: 0.8435 (p0) REVERT: C 363 ASP cc_start: 0.8407 (t70) cc_final: 0.8047 (p0) REVERT: C 365 LEU cc_start: 0.9206 (tp) cc_final: 0.8907 (tp) REVERT: C 367 LYS cc_start: 0.8801 (ttpp) cc_final: 0.8460 (pttt) REVERT: C 370 ILE cc_start: 0.9277 (pt) cc_final: 0.8783 (pt) REVERT: C 373 ASP cc_start: 0.8238 (t70) cc_final: 0.7696 (t0) REVERT: C 374 PHE cc_start: 0.8669 (m-10) cc_final: 0.8263 (m-80) REVERT: C 391 PHE cc_start: 0.8767 (t80) cc_final: 0.8281 (t80) REVERT: C 411 ILE cc_start: 0.8713 (tp) cc_final: 0.8279 (pt) REVERT: C 413 ASP cc_start: 0.8061 (m-30) cc_final: 0.7312 (m-30) REVERT: C 416 MET cc_start: 0.8156 (ppp) cc_final: 0.7665 (ppp) REVERT: C 420 ARG cc_start: 0.8627 (tpp80) cc_final: 0.8167 (mmm160) REVERT: C 421 PHE cc_start: 0.8337 (m-80) cc_final: 0.7812 (m-80) REVERT: C 422 MET cc_start: 0.8010 (tpt) cc_final: 0.7077 (tpp) REVERT: C 430 ARG cc_start: 0.9221 (tpt170) cc_final: 0.8699 (tpp80) REVERT: C 434 GLN cc_start: 0.8814 (mt0) cc_final: 0.8205 (mm110) REVERT: C 450 SER cc_start: 0.7795 (t) cc_final: 0.7483 (p) REVERT: C 484 MET cc_start: 0.6027 (ttt) cc_final: 0.5612 (ttt) REVERT: C 489 GLN cc_start: 0.8290 (pt0) cc_final: 0.7949 (pp30) REVERT: C 529 ARG cc_start: 0.9038 (tpp-160) cc_final: 0.8789 (tpp-160) REVERT: C 532 PHE cc_start: 0.8759 (t80) cc_final: 0.8046 (t80) REVERT: C 536 ARG cc_start: 0.8767 (ttt180) cc_final: 0.8464 (ptm-80) REVERT: C 599 MET cc_start: 0.7425 (mpp) cc_final: 0.6820 (mpp) REVERT: C 603 MET cc_start: 0.8363 (mmp) cc_final: 0.7720 (ptm) REVERT: C 625 ARG cc_start: 0.8501 (mtp180) cc_final: 0.8214 (tpt90) REVERT: C 694 LYS cc_start: 0.9193 (ptpt) cc_final: 0.8878 (pttp) REVERT: C 734 PHE cc_start: 0.8073 (p90) cc_final: 0.6719 (p90) REVERT: B 12 GLU cc_start: 0.8156 (mp0) cc_final: 0.7779 (pm20) REVERT: B 13 TYR cc_start: 0.8500 (t80) cc_final: 0.8208 (t80) REVERT: B 20 GLN cc_start: 0.8758 (tp40) cc_final: 0.8510 (tp-100) REVERT: B 22 LYS cc_start: 0.8422 (tppt) cc_final: 0.7341 (tppt) REVERT: B 26 GLU cc_start: 0.8255 (mt-10) cc_final: 0.7946 (mt-10) REVERT: B 28 GLN cc_start: 0.8631 (tm-30) cc_final: 0.8182 (tm-30) REVERT: B 42 PHE cc_start: 0.7848 (m-80) cc_final: 0.7359 (m-80) REVERT: B 45 HIS cc_start: 0.6916 (m170) cc_final: 0.6374 (m-70) REVERT: B 49 LEU cc_start: 0.7829 (mt) cc_final: 0.7477 (mt) REVERT: B 51 THR cc_start: 0.8484 (t) cc_final: 0.8205 (p) REVERT: B 52 CYS cc_start: 0.8140 (t) cc_final: 0.7365 (p) REVERT: B 55 TYR cc_start: 0.8369 (t80) cc_final: 0.7634 (t80) REVERT: B 69 GLN cc_start: 0.7602 (tp40) cc_final: 0.7065 (tp40) REVERT: B 74 LEU cc_start: 0.8757 (mp) cc_final: 0.8399 (mm) REVERT: B 75 ARG cc_start: 0.8387 (mmt90) cc_final: 0.7964 (mmt90) REVERT: B 83 GLN cc_start: 0.8565 (tp40) cc_final: 0.8021 (tp40) REVERT: B 96 MET cc_start: 0.7458 (pmm) cc_final: 0.7020 (pmm) REVERT: B 102 GLU cc_start: 0.8193 (pm20) cc_final: 0.7934 (pm20) REVERT: B 103 GLN cc_start: 0.8176 (tp40) cc_final: 0.7797 (tp40) REVERT: B 104 LEU cc_start: 0.8712 (tp) cc_final: 0.8214 (tp) REVERT: B 106 GLU cc_start: 0.7994 (tt0) cc_final: 0.7653 (tt0) REVERT: B 107 THR cc_start: 0.8743 (m) cc_final: 0.8449 (p) REVERT: B 111 LEU cc_start: 0.8241 (mp) cc_final: 0.7888 (mp) REVERT: B 118 GLN cc_start: 0.8389 (pp30) cc_final: 0.7946 (pp30) REVERT: B 123 TYR cc_start: 0.8603 (t80) cc_final: 0.7943 (t80) REVERT: B 124 LEU cc_start: 0.8052 (mt) cc_final: 0.7687 (mt) REVERT: B 127 LYS cc_start: 0.9012 (mmtt) cc_final: 0.8579 (mmtt) REVERT: B 136 LEU cc_start: 0.8374 (mp) cc_final: 0.8013 (mp) REVERT: B 141 ASP cc_start: 0.8568 (t70) cc_final: 0.8274 (t0) REVERT: B 146 GLU cc_start: 0.7653 (pm20) cc_final: 0.7107 (pm20) REVERT: B 149 LYS cc_start: 0.8516 (tttt) cc_final: 0.7945 (tttt) REVERT: B 150 GLN cc_start: 0.8631 (mm110) cc_final: 0.8236 (mm110) REVERT: B 153 LYS cc_start: 0.8879 (tttt) cc_final: 0.8334 (tptt) REVERT: B 155 MET cc_start: 0.8358 (tpp) cc_final: 0.7869 (tpp) REVERT: B 157 GLU cc_start: 0.8397 (mm-30) cc_final: 0.7084 (mm-30) REVERT: B 158 HIS cc_start: 0.8099 (t-90) cc_final: 0.7755 (t-90) REVERT: B 164 TYR cc_start: 0.7942 (p90) cc_final: 0.7104 (p90) REVERT: B 165 HIS cc_start: 0.7806 (m-70) cc_final: 0.7574 (m-70) REVERT: B 169 PHE cc_start: 0.8727 (t80) cc_final: 0.8239 (t80) REVERT: B 170 MET cc_start: 0.8279 (mpp) cc_final: 0.7890 (mpp) REVERT: B 171 GLN cc_start: 0.8899 (pt0) cc_final: 0.8608 (pp30) REVERT: B 174 HIS cc_start: 0.8693 (t-90) cc_final: 0.8338 (t-90) REVERT: B 184 ASP cc_start: 0.7368 (p0) cc_final: 0.6935 (m-30) REVERT: B 185 ASN cc_start: 0.7631 (m-40) cc_final: 0.6627 (m-40) REVERT: B 187 ASN cc_start: 0.6828 (t0) cc_final: 0.6301 (m110) REVERT: B 195 ARG cc_start: 0.8752 (ttp-170) cc_final: 0.7984 (ttp80) REVERT: B 201 TRP cc_start: 0.8004 (t60) cc_final: 0.7609 (t60) REVERT: B 202 LEU cc_start: 0.9032 (mm) cc_final: 0.8627 (pp) REVERT: B 204 TYR cc_start: 0.8311 (t80) cc_final: 0.7925 (t80) REVERT: B 212 TYR cc_start: 0.8358 (m-10) cc_final: 0.7994 (m-10) REVERT: B 253 MET cc_start: 0.4787 (tpp) cc_final: 0.4226 (tpt) REVERT: B 291 GLN cc_start: 0.8548 (mp10) cc_final: 0.8135 (mp10) REVERT: B 352 TRP cc_start: 0.8563 (t60) cc_final: 0.7987 (t60) REVERT: B 353 PHE cc_start: 0.8725 (t80) cc_final: 0.8036 (t80) REVERT: B 357 GLN cc_start: 0.8132 (mp10) cc_final: 0.7695 (mp10) REVERT: B 361 PHE cc_start: 0.8066 (m-10) cc_final: 0.7585 (m-10) REVERT: B 366 MET cc_start: 0.8672 (mtm) cc_final: 0.8105 (mtm) REVERT: B 368 PHE cc_start: 0.8451 (m-80) cc_final: 0.7959 (m-80) REVERT: B 375 LEU cc_start: 0.8597 (mt) cc_final: 0.8287 (mt) REVERT: B 383 TYR cc_start: 0.8136 (m-80) cc_final: 0.7609 (m-80) REVERT: B 526 ARG cc_start: 0.7606 (mmt-90) cc_final: 0.7001 (mmt-90) REVERT: B 537 PHE cc_start: 0.8815 (t80) cc_final: 0.8296 (t80) REVERT: B 573 TRP cc_start: 0.6826 (p90) cc_final: 0.6429 (p90) REVERT: H 470 TYR cc_start: 0.8091 (t80) cc_final: 0.7794 (t80) REVERT: H 472 ARG cc_start: 0.8211 (mtm110) cc_final: 0.8000 (mtm110) REVERT: H 480 LYS cc_start: 0.9136 (mttp) cc_final: 0.8676 (tptp) REVERT: H 484 ILE cc_start: 0.8981 (tp) cc_final: 0.8332 (tp) REVERT: H 487 PHE cc_start: 0.9024 (m-10) cc_final: 0.8276 (m-10) REVERT: H 502 GLU cc_start: 0.7737 (tp30) cc_final: 0.7425 (mm-30) REVERT: H 537 GLU cc_start: 0.8373 (pt0) cc_final: 0.7520 (tm-30) REVERT: H 546 GLU cc_start: 0.8885 (mm-30) cc_final: 0.8430 (mp0) REVERT: H 551 LYS cc_start: 0.8203 (pptt) cc_final: 0.7787 (pttm) REVERT: F 38 LYS cc_start: 0.8013 (mtmt) cc_final: 0.7749 (mmpt) REVERT: F 39 ASN cc_start: 0.8130 (m-40) cc_final: 0.7780 (m-40) REVERT: F 42 GLN cc_start: 0.8859 (mt0) cc_final: 0.8361 (mt0) REVERT: F 44 ILE cc_start: 0.9023 (tt) cc_final: 0.8627 (pt) REVERT: F 46 ARG cc_start: 0.8401 (mtt180) cc_final: 0.7905 (mtt180) REVERT: F 47 LYS cc_start: 0.8602 (mmmt) cc_final: 0.8057 (tptp) REVERT: F 54 PHE cc_start: 0.8044 (m-10) cc_final: 0.7605 (m-10) REVERT: F 56 GLU cc_start: 0.7838 (pt0) cc_final: 0.7472 (mm-30) REVERT: F 58 TYR cc_start: 0.8430 (t80) cc_final: 0.7520 (t80) REVERT: F 64 MET cc_start: 0.8519 (mtt) cc_final: 0.8279 (mtt) REVERT: F 69 HIS cc_start: 0.8734 (m90) cc_final: 0.7620 (m90) REVERT: F 72 LYS cc_start: 0.8990 (pptt) cc_final: 0.8507 (pptt) REVERT: F 77 LEU cc_start: 0.9228 (tp) cc_final: 0.8950 (tp) REVERT: F 78 ARG cc_start: 0.8916 (ttt180) cc_final: 0.8600 (ttm-80) REVERT: F 79 GLU cc_start: 0.8413 (tm-30) cc_final: 0.8078 (tm-30) REVERT: F 80 VAL cc_start: 0.8968 (t) cc_final: 0.8630 (p) REVERT: F 89 VAL cc_start: 0.7604 (m) cc_final: 0.7322 (p) REVERT: F 111 ASP cc_start: 0.8109 (m-30) cc_final: 0.7729 (m-30) REVERT: F 112 HIS cc_start: 0.7872 (t70) cc_final: 0.6405 (t70) REVERT: F 113 GLN cc_start: 0.8339 (tt0) cc_final: 0.8030 (tt0) REVERT: F 116 MET cc_start: 0.7737 (ptm) cc_final: 0.7042 (ptm) REVERT: F 118 MET cc_start: 0.8590 (mmp) cc_final: 0.8266 (mmm) REVERT: F 121 ASP cc_start: 0.8438 (m-30) cc_final: 0.8042 (m-30) REVERT: F 124 MET cc_start: 0.7209 (ppp) cc_final: 0.6898 (ppp) REVERT: F 133 GLN cc_start: 0.8836 (tt0) cc_final: 0.8516 (tt0) REVERT: F 141 ASN cc_start: 0.8231 (m110) cc_final: 0.7600 (m110) REVERT: F 145 ILE cc_start: 0.7721 (tt) cc_final: 0.7339 (tt) REVERT: F 149 ASP cc_start: 0.7582 (m-30) cc_final: 0.7263 (m-30) REVERT: F 154 TYR cc_start: 0.7458 (t80) cc_final: 0.6778 (t80) REVERT: F 162 ARG cc_start: 0.8759 (ptm160) cc_final: 0.8391 (ptm160) REVERT: F 163 GLN cc_start: 0.8607 (mm-40) cc_final: 0.8173 (pt0) REVERT: F 165 LEU cc_start: 0.9105 (mt) cc_final: 0.8667 (pp) REVERT: F 166 LEU cc_start: 0.8679 (mt) cc_final: 0.8392 (pp) REVERT: F 171 ARG cc_start: 0.8585 (ptm160) cc_final: 0.7989 (ptm-80) REVERT: F 173 ARG cc_start: 0.8503 (mtt180) cc_final: 0.8254 (mmt180) REVERT: F 180 ARG cc_start: 0.8403 (ptp-110) cc_final: 0.7768 (mtp180) REVERT: F 191 MET cc_start: 0.8334 (tpt) cc_final: 0.7809 (mmm) REVERT: F 199 SER cc_start: 0.8624 (m) cc_final: 0.8188 (p) REVERT: F 201 TYR cc_start: 0.8330 (t80) cc_final: 0.7993 (t80) REVERT: F 202 GLU cc_start: 0.8100 (mm-30) cc_final: 0.7413 (tp30) REVERT: F 204 ASP cc_start: 0.7623 (p0) cc_final: 0.7228 (p0) REVERT: F 205 PHE cc_start: 0.8399 (t80) cc_final: 0.8103 (t80) REVERT: F 209 PHE cc_start: 0.8221 (t80) cc_final: 0.7737 (t80) REVERT: F 215 GLU cc_start: 0.8614 (pp20) cc_final: 0.8227 (pp20) REVERT: F 216 PHE cc_start: 0.8365 (t80) cc_final: 0.8053 (t80) REVERT: F 219 MET cc_start: 0.8859 (mmp) cc_final: 0.8481 (mmt) REVERT: F 224 PHE cc_start: 0.8753 (m-10) cc_final: 0.8481 (m-80) REVERT: F 238 GLU cc_start: 0.8206 (tp30) cc_final: 0.7243 (tp30) REVERT: F 242 ASN cc_start: 0.8517 (m-40) cc_final: 0.7780 (m-40) REVERT: F 245 ILE cc_start: 0.8331 (mm) cc_final: 0.7756 (mt) REVERT: F 246 GLU cc_start: 0.7694 (pp20) cc_final: 0.6969 (tm-30) REVERT: F 249 MET cc_start: 0.8874 (mtm) cc_final: 0.8325 (mtm) REVERT: F 250 HIS cc_start: 0.8850 (m-70) cc_final: 0.7642 (m90) REVERT: F 259 PRO cc_start: 0.8947 (Cg_exo) cc_final: 0.8710 (Cg_endo) REVERT: F 265 GLU cc_start: 0.8324 (tt0) cc_final: 0.7876 (tt0) REVERT: F 286 HIS cc_start: 0.8162 (t-90) cc_final: 0.7759 (t-170) REVERT: F 287 MET cc_start: 0.8358 (ttp) cc_final: 0.7152 (ttt) REVERT: F 292 LYS cc_start: 0.8145 (pttt) cc_final: 0.7833 (pttt) REVERT: F 295 ASP cc_start: 0.8608 (t0) cc_final: 0.8166 (t0) REVERT: F 299 MET cc_start: 0.9094 (mmp) cc_final: 0.8479 (mmm) REVERT: F 302 LEU cc_start: 0.9013 (mt) cc_final: 0.8706 (mt) REVERT: F 303 PHE cc_start: 0.8642 (m-10) cc_final: 0.8067 (m-80) REVERT: F 310 LEU cc_start: 0.9080 (mp) cc_final: 0.8613 (mm) REVERT: F 313 MET cc_start: 0.8991 (ptt) cc_final: 0.8639 (ptt) REVERT: F 314 CYS cc_start: 0.8603 (p) cc_final: 0.8335 (p) REVERT: F 317 MET cc_start: 0.8458 (ppp) cc_final: 0.8072 (ppp) REVERT: F 322 ARG cc_start: 0.8697 (mtm180) cc_final: 0.8308 (mmt90) REVERT: F 326 LYS cc_start: 0.8996 (mppt) cc_final: 0.8305 (mmtm) REVERT: F 337 ASN cc_start: 0.8417 (t0) cc_final: 0.8067 (t0) REVERT: F 340 ASP cc_start: 0.8504 (m-30) cc_final: 0.8136 (m-30) REVERT: F 342 ILE cc_start: 0.9332 (tt) cc_final: 0.9039 (pt) REVERT: F 343 GLN cc_start: 0.9207 (mm-40) cc_final: 0.8914 (mm-40) REVERT: F 351 ARG cc_start: 0.8699 (ptm-80) cc_final: 0.8061 (ppt170) REVERT: F 352 PHE cc_start: 0.8480 (m-10) cc_final: 0.7801 (m-80) REVERT: F 354 ARG cc_start: 0.8767 (ptp-170) cc_final: 0.8240 (ptt-90) REVERT: F 361 ASN cc_start: 0.8506 (m-40) cc_final: 0.7783 (p0) REVERT: F 364 ARG cc_start: 0.8874 (tmm160) cc_final: 0.8470 (tmm160) REVERT: F 366 PHE cc_start: 0.8960 (m-80) cc_final: 0.7811 (m-80) REVERT: F 367 LYS cc_start: 0.9361 (ttpp) cc_final: 0.8981 (ptpt) REVERT: F 374 PHE cc_start: 0.8308 (m-10) cc_final: 0.8002 (m-80) REVERT: F 376 TYR cc_start: 0.7782 (t80) cc_final: 0.6705 (t80) REVERT: F 387 TYR cc_start: 0.8867 (m-10) cc_final: 0.8466 (m-10) REVERT: F 409 GLU cc_start: 0.8359 (tm-30) cc_final: 0.7826 (tm-30) REVERT: F 413 ASP cc_start: 0.8563 (m-30) cc_final: 0.7888 (m-30) REVERT: F 433 LYS cc_start: 0.9149 (pttt) cc_final: 0.8862 (pttm) REVERT: F 436 LEU cc_start: 0.9120 (mt) cc_final: 0.8889 (mt) REVERT: F 450 SER cc_start: 0.8681 (t) cc_final: 0.7912 (p) REVERT: F 454 MET cc_start: 0.8945 (ptt) cc_final: 0.8227 (ptp) REVERT: F 459 LYS cc_start: 0.8427 (mtpt) cc_final: 0.8196 (mtpt) REVERT: F 473 MET cc_start: 0.7971 (mmm) cc_final: 0.7284 (mmt) REVERT: F 477 MET cc_start: 0.7407 (tmm) cc_final: 0.6693 (mmp) REVERT: F 484 MET cc_start: 0.7750 (ttt) cc_final: 0.7324 (tpt) REVERT: F 539 TYR cc_start: 0.8655 (t80) cc_final: 0.7474 (t80) REVERT: F 624 GLU cc_start: 0.8378 (tm-30) cc_final: 0.8165 (tm-30) REVERT: F 629 ARG cc_start: 0.8525 (ttm110) cc_final: 0.8196 (ptp-110) REVERT: F 690 GLU cc_start: 0.8615 (tm-30) cc_final: 0.8333 (tm-30) REVERT: F 699 ARG cc_start: 0.8773 (ttm110) cc_final: 0.8013 (mmt90) REVERT: F 700 LYS cc_start: 0.8970 (mttt) cc_final: 0.8672 (mtpp) REVERT: F 702 GLU cc_start: 0.8797 (mt-10) cc_final: 0.8523 (mt-10) REVERT: F 725 GLU cc_start: 0.8714 (tp30) cc_final: 0.8387 (tp30) REVERT: D 22 PHE cc_start: 0.6630 (m-80) cc_final: 0.6397 (m-80) REVERT: D 25 LYS cc_start: 0.8377 (tptp) cc_final: 0.8084 (mmtp) REVERT: D 32 LEU cc_start: 0.6629 (tp) cc_final: 0.6361 (tp) outliers start: 1 outliers final: 0 residues processed: 940 average time/residue: 0.2179 time to fit residues: 309.7240 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 : 1.173 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 143 optimal weight: 0.8980 chunk 87 optimal weight: 10.0000 chunk 207 optimal weight: 5.9990 chunk 244 optimal weight: 2.9990 chunk 229 optimal weight: 1.9990 chunk 105 optimal weight: 0.7980 chunk 240 optimal weight: 10.0000 chunk 127 optimal weight: 0.0470 chunk 307 optimal weight: 2.9990 chunk 115 optimal weight: 0.9980 chunk 311 optimal weight: 4.9990 overall best weight: 0.9480 ------------------------------------------------------------------------------- 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 240 ASN A 291 GLN A 358 ASN G 407 HIS ** G 619 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 593 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 316 ASN B 507 ASN H 705 GLN ** F 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 87 ASN F 228 ASN ** F 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 593 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 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: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4444 r_free = 0.4444 target = 0.181965 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3922 r_free = 0.3922 target = 0.139662 restraints weight = 77085.792| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3990 r_free = 0.3990 target = 0.144804 restraints weight = 43880.739| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.4035 r_free = 0.4035 target = 0.148304 restraints weight = 28782.064| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.4066 r_free = 0.4066 target = 0.150807 restraints weight = 20715.471| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.4086 r_free = 0.4086 target = 0.152500 restraints weight = 15981.258| |-----------------------------------------------------------------------------| r_work (final): 0.4071 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6609 moved from start: 0.5497 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 29233 Z= 0.187 Angle : 0.671 10.427 39417 Z= 0.361 Chirality : 0.045 0.247 4306 Planarity : 0.005 0.067 5063 Dihedral : 4.789 83.014 3863 Min Nonbonded Distance : 2.291 Molprobity Statistics. All-atom Clashscore : 16.61 Ramachandran Plot: Outliers : 0.32 % Allowed : 8.75 % Favored : 90.94 % Rotamer: Outliers : 0.09 % Allowed : 2.21 % 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 values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.31 (0.14), residues: 3475 helix: 0.41 (0.13), residues: 1639 sheet: -0.58 (0.28), residues: 353 loop : -2.49 (0.15), residues: 1483 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG A 345 TYR 0.031 0.002 TYR B 587 PHE 0.021 0.002 PHE C 419 TRP 0.021 0.002 TRP C 34 HIS 0.015 0.001 HIS F 490 Details of bonding type rmsd covalent geometry : bond 0.00361 (29211) covalent geometry : angle 0.67065 (39405) hydrogen bonds : bond 0.04020 ( 1434) hydrogen bonds : angle 4.90226 ( 4152) metal coordination : bond 0.00489 ( 22) metal coordination : angle 1.32677 ( 12) *********************** 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 946 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 943 time to evaluate : 1.117 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: 0.7505 (t0) cc_final: 0.7279 (m-40) REVERT: A 19 GLU cc_start: 0.7963 (pp20) cc_final: 0.7504 (pp20) REVERT: A 20 GLN cc_start: 0.8450 (tp40) cc_final: 0.8186 (tp-100) REVERT: A 22 LYS cc_start: 0.8330 (tppt) cc_final: 0.7843 (tppt) REVERT: A 27 GLN cc_start: 0.8073 (pt0) cc_final: 0.7818 (pt0) REVERT: A 29 LEU cc_start: 0.7580 (mm) cc_final: 0.7157 (pt) REVERT: A 33 ILE cc_start: 0.8106 (tp) cc_final: 0.7790 (tp) REVERT: A 37 VAL cc_start: 0.7429 (m) cc_final: 0.7130 (p) REVERT: A 46 LYS cc_start: 0.7060 (mtmm) cc_final: 0.6573 (mtmm) REVERT: A 55 TYR cc_start: 0.8318 (t80) cc_final: 0.7761 (t80) REVERT: A 57 ARG cc_start: 0.8278 (ttt180) cc_final: 0.7879 (ttp80) REVERT: A 69 GLN cc_start: 0.8319 (pt0) cc_final: 0.8025 (pt0) REVERT: A 73 HIS cc_start: 0.7065 (t70) cc_final: 0.6839 (t-90) REVERT: A 74 LEU cc_start: 0.8665 (mt) cc_final: 0.7769 (pt) REVERT: A 76 ASN cc_start: 0.8609 (m110) cc_final: 0.8372 (m110) REVERT: A 83 GLN cc_start: 0.8705 (tp40) cc_final: 0.8313 (tp-100) REVERT: A 85 ILE cc_start: 0.8833 (mm) cc_final: 0.8592 (mm) REVERT: A 91 THR cc_start: 0.7973 (p) cc_final: 0.7639 (t) REVERT: A 93 ASN cc_start: 0.7795 (p0) cc_final: 0.7339 (p0) REVERT: A 105 TYR cc_start: 0.8167 (t80) cc_final: 0.7428 (t80) REVERT: A 112 GLN cc_start: 0.7430 (mp10) cc_final: 0.7045 (mp-120) REVERT: A 117 LEU cc_start: 0.8690 (mt) cc_final: 0.8286 (tt) REVERT: A 118 GLN cc_start: 0.8591 (pp30) cc_final: 0.8111 (pp30) REVERT: A 119 ARG cc_start: 0.8701 (mtt180) cc_final: 0.7754 (tpp80) REVERT: A 120 CYS cc_start: 0.8641 (m) cc_final: 0.8215 (p) REVERT: A 124 LEU cc_start: 0.9156 (mt) cc_final: 0.8574 (pp) REVERT: A 127 LYS cc_start: 0.9038 (mmpt) cc_final: 0.8703 (mmpt) REVERT: A 133 CYS cc_start: 0.8382 (p) cc_final: 0.7583 (t) REVERT: A 134 VAL cc_start: 0.8542 (t) cc_final: 0.8223 (p) REVERT: A 139 PHE cc_start: 0.8361 (t80) cc_final: 0.7762 (t80) REVERT: A 141 ASP cc_start: 0.8596 (t0) cc_final: 0.8323 (t0) REVERT: A 150 GLN cc_start: 0.8554 (mm110) cc_final: 0.8293 (mm-40) REVERT: A 153 LYS cc_start: 0.8884 (tttp) cc_final: 0.8315 (tttp) REVERT: A 155 MET cc_start: 0.8183 (tpp) cc_final: 0.7526 (tpp) REVERT: A 159 LYS cc_start: 0.9145 (mttt) cc_final: 0.8691 (mttt) REVERT: A 160 PHE cc_start: 0.8566 (t80) cc_final: 0.7964 (t80) REVERT: A 169 PHE cc_start: 0.8646 (t80) cc_final: 0.8187 (t80) REVERT: A 173 SER cc_start: 0.8433 (t) cc_final: 0.8106 (p) REVERT: A 176 LEU cc_start: 0.9156 (mt) cc_final: 0.8840 (mt) REVERT: A 181 LEU cc_start: 0.9130 (mt) cc_final: 0.8882 (mt) REVERT: A 189 GLU cc_start: 0.8025 (mp0) cc_final: 0.7705 (mp0) REVERT: A 190 LYS cc_start: 0.8069 (pttp) cc_final: 0.7629 (ttpp) REVERT: A 195 ARG cc_start: 0.8764 (tpm170) cc_final: 0.8379 (tpm170) REVERT: A 199 MET cc_start: 0.8926 (mpp) cc_final: 0.8560 (mpp) REVERT: A 211 GLN cc_start: 0.8304 (pm20) cc_final: 0.7611 (pm20) REVERT: A 212 TYR cc_start: 0.8053 (m-10) cc_final: 0.7609 (m-10) REVERT: A 219 GLN cc_start: 0.8840 (mm-40) cc_final: 0.8286 (tp-100) REVERT: A 260 ARG cc_start: 0.7127 (mmt180) cc_final: 0.6477 (mpt180) REVERT: A 294 LYS cc_start: 0.8391 (mmtt) cc_final: 0.7760 (tptt) REVERT: A 298 LEU cc_start: 0.8613 (mt) cc_final: 0.8360 (mt) REVERT: A 350 PHE cc_start: 0.8012 (t80) cc_final: 0.7415 (t80) REVERT: A 356 GLN cc_start: 0.7839 (tm-30) cc_final: 0.7575 (tp-100) REVERT: A 361 PHE cc_start: 0.8206 (m-80) cc_final: 0.7256 (m-80) REVERT: A 408 GLU cc_start: 0.7827 (pm20) cc_final: 0.7495 (pm20) REVERT: A 415 LEU cc_start: 0.8566 (tp) cc_final: 0.8361 (tp) REVERT: A 430 CYS cc_start: 0.8151 (m) cc_final: 0.7816 (m) REVERT: A 443 PHE cc_start: 0.8107 (t80) cc_final: 0.7741 (t80) REVERT: A 585 LYS cc_start: 0.8102 (tptm) cc_final: 0.7729 (mmmt) REVERT: A 586 LEU cc_start: 0.8661 (mt) cc_final: 0.8314 (mt) REVERT: A 587 TYR cc_start: 0.7673 (m-10) cc_final: 0.7282 (m-80) REVERT: G 340 ARG cc_start: 0.3825 (pmt170) cc_final: 0.3130 (ptt-90) REVERT: G 403 GLU cc_start: 0.6235 (tp30) cc_final: 0.5744 (mm-30) REVERT: G 479 MET cc_start: 0.7952 (tpp) cc_final: 0.7344 (tpp) REVERT: G 487 PHE cc_start: 0.9094 (m-80) cc_final: 0.8554 (m-80) REVERT: G 492 LYS cc_start: 0.7504 (tppt) cc_final: 0.7026 (tppt) REVERT: G 495 GLU cc_start: 0.8709 (OUTLIER) cc_final: 0.8501 (pm20) REVERT: G 496 GLU cc_start: 0.8434 (pm20) cc_final: 0.7917 (pm20) REVERT: G 525 MET cc_start: 0.8050 (mmm) cc_final: 0.7505 (mmm) REVERT: G 532 LYS cc_start: 0.8838 (mmmt) cc_final: 0.8400 (mmmt) REVERT: G 546 GLU cc_start: 0.8124 (mm-30) cc_final: 0.7487 (mt-10) REVERT: C 26 ASP cc_start: 0.8653 (t0) cc_final: 0.8222 (t0) REVERT: C 34 TRP cc_start: 0.8481 (t-100) cc_final: 0.8047 (t-100) REVERT: C 39 ASN cc_start: 0.8923 (m-40) cc_final: 0.8228 (t0) REVERT: C 45 GLN cc_start: 0.8931 (mt0) cc_final: 0.8387 (mt0) REVERT: C 47 LYS cc_start: 0.8776 (mppt) cc_final: 0.8552 (mmtm) REVERT: C 55 GLU cc_start: 0.8466 (mp0) cc_final: 0.7560 (pm20) REVERT: C 58 TYR cc_start: 0.8492 (t80) cc_final: 0.7689 (t80) REVERT: C 60 ASN cc_start: 0.8516 (m-40) cc_final: 0.8255 (m110) REVERT: C 62 TYR cc_start: 0.8630 (t80) cc_final: 0.8083 (t80) REVERT: C 64 MET cc_start: 0.8476 (mtp) cc_final: 0.7854 (mtp) REVERT: C 68 LYS cc_start: 0.8999 (mmmt) cc_final: 0.8681 (mmtm) REVERT: C 73 LEU cc_start: 0.8719 (tp) cc_final: 0.8515 (tp) REVERT: C 77 LEU cc_start: 0.9077 (tp) cc_final: 0.8842 (tp) REVERT: C 78 ARG cc_start: 0.9002 (ttm110) cc_final: 0.8568 (ttp80) REVERT: C 83 GLU cc_start: 0.8227 (tm-30) cc_final: 0.7901 (tp30) REVERT: C 88 LYS cc_start: 0.8946 (mptt) cc_final: 0.8620 (mmmt) REVERT: C 111 ASP cc_start: 0.8902 (m-30) cc_final: 0.8639 (m-30) REVERT: C 113 GLN cc_start: 0.8731 (tt0) cc_final: 0.8370 (tt0) REVERT: C 116 MET cc_start: 0.7603 (ptm) cc_final: 0.6911 (ptm) REVERT: C 124 MET cc_start: 0.7394 (ppp) cc_final: 0.6701 (ppp) REVERT: C 125 TYR cc_start: 0.7670 (t80) cc_final: 0.7272 (t80) REVERT: C 128 ARG cc_start: 0.8580 (mmt90) cc_final: 0.7604 (ttm-80) REVERT: C 129 VAL cc_start: 0.8507 (m) cc_final: 0.7972 (m) REVERT: C 149 ASP cc_start: 0.8634 (m-30) cc_final: 0.8433 (m-30) REVERT: C 150 GLN cc_start: 0.8294 (tm-30) cc_final: 0.7600 (tm-30) REVERT: C 153 ARG cc_start: 0.8287 (mmm160) cc_final: 0.7794 (mmm160) REVERT: C 154 TYR cc_start: 0.8302 (t80) cc_final: 0.7769 (t80) REVERT: C 158 ARG cc_start: 0.8823 (tpt-90) cc_final: 0.8315 (tpt-90) REVERT: C 159 ASP cc_start: 0.8407 (p0) cc_final: 0.8086 (p0) REVERT: C 162 ARG cc_start: 0.9102 (ptm160) cc_final: 0.8373 (ttp80) REVERT: C 163 GLN cc_start: 0.9039 (mm-40) cc_final: 0.8599 (pp30) REVERT: C 165 LEU cc_start: 0.9296 (mt) cc_final: 0.9063 (pp) REVERT: C 167 ASP cc_start: 0.8398 (t70) cc_final: 0.8144 (t70) REVERT: C 168 MET cc_start: 0.8972 (ptp) cc_final: 0.8670 (ptp) REVERT: C 172 GLU cc_start: 0.8439 (mm-30) cc_final: 0.7786 (mm-30) REVERT: C 184 ARG cc_start: 0.8543 (ptt-90) cc_final: 0.8263 (ptm-80) REVERT: C 188 GLN cc_start: 0.8500 (pt0) cc_final: 0.8149 (pt0) REVERT: C 191 MET cc_start: 0.8416 (ppp) cc_final: 0.7936 (ppp) REVERT: C 198 ARG cc_start: 0.8008 (ptm160) cc_final: 0.7315 (ptm160) REVERT: C 203 GLU cc_start: 0.8226 (pp20) cc_final: 0.7810 (pp20) REVERT: C 205 PHE cc_start: 0.8428 (t80) cc_final: 0.8014 (t80) REVERT: C 206 GLU cc_start: 0.8702 (mm-30) cc_final: 0.7318 (mp0) REVERT: C 209 PHE cc_start: 0.8954 (t80) cc_final: 0.8562 (t80) REVERT: C 212 MET cc_start: 0.8681 (ppp) cc_final: 0.8451 (ppp) REVERT: C 216 PHE cc_start: 0.8715 (t80) cc_final: 0.8401 (t80) REVERT: C 217 PHE cc_start: 0.8811 (m-10) cc_final: 0.7792 (m-10) REVERT: C 219 MET cc_start: 0.8651 (mmp) cc_final: 0.8311 (mmp) REVERT: C 220 GLU cc_start: 0.8923 (pt0) cc_final: 0.8191 (pp20) REVERT: C 224 PHE cc_start: 0.8323 (m-10) cc_final: 0.7990 (m-10) REVERT: C 238 GLU cc_start: 0.8925 (tp30) cc_final: 0.8662 (tp30) REVERT: C 241 ILE cc_start: 0.9152 (mt) cc_final: 0.8945 (mt) REVERT: C 243 GLU cc_start: 0.8716 (mt-10) cc_final: 0.8344 (mt-10) REVERT: C 244 GLU cc_start: 0.8845 (mm-30) cc_final: 0.8337 (tp30) REVERT: C 250 HIS cc_start: 0.9026 (m90) cc_final: 0.8634 (m90) REVERT: C 253 ASP cc_start: 0.9020 (t70) cc_final: 0.8706 (t70) REVERT: C 254 LYS cc_start: 0.8807 (tptp) cc_final: 0.8319 (tptp) REVERT: C 255 SER cc_start: 0.8711 (m) cc_final: 0.7484 (p) REVERT: C 257 GLU cc_start: 0.8123 (tm-30) cc_final: 0.7805 (tm-30) REVERT: C 258 GLU cc_start: 0.8590 (mp0) cc_final: 0.8157 (mp0) REVERT: C 262 LYS cc_start: 0.8554 (mttt) cc_final: 0.8163 (mttt) REVERT: C 271 LYS cc_start: 0.8952 (tmtt) cc_final: 0.8660 (tmtt) REVERT: C 272 HIS cc_start: 0.8850 (m-70) cc_final: 0.8344 (m-70) REVERT: C 274 LYS cc_start: 0.8945 (tptt) cc_final: 0.8175 (tppt) REVERT: C 285 VAL cc_start: 0.8424 (m) cc_final: 0.8134 (p) REVERT: C 286 HIS cc_start: 0.8584 (m170) cc_final: 0.8322 (m170) REVERT: C 289 LYS cc_start: 0.9365 (ptpt) cc_final: 0.9124 (pttm) REVERT: C 295 ASP cc_start: 0.8519 (t0) cc_final: 0.7856 (t0) REVERT: C 299 MET cc_start: 0.9269 (mmp) cc_final: 0.8856 (mmm) REVERT: C 301 LYS cc_start: 0.8781 (pttm) cc_final: 0.8380 (pptt) REVERT: C 303 PHE cc_start: 0.9133 (m-80) cc_final: 0.8343 (m-80) REVERT: C 313 MET cc_start: 0.8627 (ptm) cc_final: 0.8269 (tmm) REVERT: C 316 CYS cc_start: 0.9036 (p) cc_final: 0.8829 (p) REVERT: C 317 MET cc_start: 0.8710 (ppp) cc_final: 0.8434 (ppp) REVERT: C 321 LEU cc_start: 0.8670 (tp) cc_final: 0.8230 (tp) REVERT: C 340 ASP cc_start: 0.8336 (m-30) cc_final: 0.7828 (m-30) REVERT: C 343 GLN cc_start: 0.8741 (mt0) cc_final: 0.8446 (mt0) REVERT: C 347 ASP cc_start: 0.8901 (m-30) cc_final: 0.8503 (m-30) REVERT: C 348 LEU cc_start: 0.9046 (pp) cc_final: 0.8818 (pp) REVERT: C 349 LYS cc_start: 0.9534 (pptt) cc_final: 0.9214 (pptt) REVERT: C 351 ARG cc_start: 0.9132 (ptm-80) cc_final: 0.8066 (ptt-90) REVERT: C 354 ARG cc_start: 0.9214 (ptt90) cc_final: 0.8456 (ppt-90) REVERT: C 355 PHE cc_start: 0.9205 (m-10) cc_final: 0.8625 (m-10) REVERT: C 356 LEU cc_start: 0.9374 (tt) cc_final: 0.9115 (tp) REVERT: C 361 ASN cc_start: 0.8801 (m-40) cc_final: 0.8430 (p0) REVERT: C 363 ASP cc_start: 0.8270 (t70) cc_final: 0.7737 (p0) REVERT: C 365 LEU cc_start: 0.9240 (tp) cc_final: 0.8952 (tp) REVERT: C 367 LYS cc_start: 0.8887 (ttpp) cc_final: 0.8538 (pttt) REVERT: C 370 ILE cc_start: 0.9291 (pt) cc_final: 0.8840 (pt) REVERT: C 373 ASP cc_start: 0.7976 (t70) cc_final: 0.7456 (t0) REVERT: C 374 PHE cc_start: 0.8697 (m-10) cc_final: 0.8270 (m-80) REVERT: C 391 PHE cc_start: 0.8782 (t80) cc_final: 0.8282 (t80) REVERT: C 413 ASP cc_start: 0.8136 (m-30) cc_final: 0.7422 (m-30) REVERT: C 416 MET cc_start: 0.8320 (ppp) cc_final: 0.7847 (ppp) REVERT: C 420 ARG cc_start: 0.8631 (tpp80) cc_final: 0.8178 (mmm160) REVERT: C 430 ARG cc_start: 0.9229 (tpt170) cc_final: 0.8854 (mmm160) REVERT: C 434 GLN cc_start: 0.8835 (mt0) cc_final: 0.8466 (mt0) REVERT: C 450 SER cc_start: 0.7771 (t) cc_final: 0.7467 (p) REVERT: C 484 MET cc_start: 0.6135 (ttt) cc_final: 0.5683 (ttt) REVERT: C 489 GLN cc_start: 0.8307 (pt0) cc_final: 0.8032 (pp30) REVERT: C 529 ARG cc_start: 0.9022 (tpp-160) cc_final: 0.8405 (tpp-160) REVERT: C 532 PHE cc_start: 0.8725 (t80) cc_final: 0.7429 (t80) REVERT: C 536 ARG cc_start: 0.8788 (ttt180) cc_final: 0.8450 (mtm-85) REVERT: C 599 MET cc_start: 0.7305 (mpp) cc_final: 0.6754 (pmm) REVERT: C 603 MET cc_start: 0.8400 (mmp) cc_final: 0.7699 (ptm) REVERT: C 625 ARG cc_start: 0.8494 (mtp180) cc_final: 0.8223 (tpt90) REVERT: C 632 GLN cc_start: 0.7609 (tm-30) cc_final: 0.7301 (tm-30) REVERT: C 659 PHE cc_start: 0.7750 (m-10) cc_final: 0.7476 (m-10) REVERT: C 688 ARG cc_start: 0.9178 (mmm160) cc_final: 0.8939 (mmm160) REVERT: C 694 LYS cc_start: 0.9198 (ptpt) cc_final: 0.8974 (pttp) REVERT: C 734 PHE cc_start: 0.8188 (p90) cc_final: 0.6979 (p90) REVERT: B 12 GLU cc_start: 0.8157 (mp0) cc_final: 0.7883 (mp0) REVERT: B 13 TYR cc_start: 0.8424 (t80) cc_final: 0.8149 (t80) REVERT: B 20 GLN cc_start: 0.8856 (tp40) cc_final: 0.8494 (tp-100) REVERT: B 22 LYS cc_start: 0.8571 (tppt) cc_final: 0.7649 (tppt) REVERT: B 26 GLU cc_start: 0.8337 (mt-10) cc_final: 0.8014 (mt-10) REVERT: B 28 GLN cc_start: 0.8620 (tm-30) cc_final: 0.8341 (tm-30) REVERT: B 42 PHE cc_start: 0.7790 (m-80) cc_final: 0.7297 (m-80) REVERT: B 45 HIS cc_start: 0.6834 (m170) cc_final: 0.6480 (m-70) REVERT: B 49 LEU cc_start: 0.7974 (mt) cc_final: 0.7315 (mt) REVERT: B 52 CYS cc_start: 0.8171 (t) cc_final: 0.7673 (p) REVERT: B 74 LEU cc_start: 0.8796 (mp) cc_final: 0.8470 (mm) REVERT: B 83 GLN cc_start: 0.8577 (tp40) cc_final: 0.8006 (tp40) REVERT: B 96 MET cc_start: 0.7475 (pmm) cc_final: 0.6946 (pmm) REVERT: B 102 GLU cc_start: 0.8129 (pm20) cc_final: 0.7890 (pm20) REVERT: B 103 GLN cc_start: 0.8192 (tp40) cc_final: 0.7795 (tp40) REVERT: B 104 LEU cc_start: 0.8742 (tp) cc_final: 0.8356 (tp) REVERT: B 106 GLU cc_start: 0.8014 (tt0) cc_final: 0.7580 (tt0) REVERT: B 107 THR cc_start: 0.8745 (m) cc_final: 0.8436 (p) REVERT: B 115 ASP cc_start: 0.7940 (m-30) cc_final: 0.7654 (m-30) REVERT: B 120 CYS cc_start: 0.8194 (m) cc_final: 0.7785 (m) REVERT: B 121 ARG cc_start: 0.7756 (ttp-110) cc_final: 0.7493 (ttp-110) REVERT: B 124 LEU cc_start: 0.8140 (mt) cc_final: 0.7745 (mt) REVERT: B 127 LYS cc_start: 0.9051 (mmtt) cc_final: 0.8773 (mmtt) REVERT: B 132 ASN cc_start: 0.7668 (p0) cc_final: 0.7128 (p0) REVERT: B 136 LEU cc_start: 0.8411 (mp) cc_final: 0.8113 (mp) REVERT: B 146 GLU cc_start: 0.7747 (pm20) cc_final: 0.6535 (pm20) REVERT: B 147 GLU cc_start: 0.7996 (tm-30) cc_final: 0.7759 (tm-30) REVERT: B 149 LYS cc_start: 0.8547 (tttt) cc_final: 0.7898 (tttt) REVERT: B 150 GLN cc_start: 0.8659 (mm110) cc_final: 0.8409 (mm-40) REVERT: B 153 LYS cc_start: 0.8949 (tttt) cc_final: 0.8467 (tptt) REVERT: B 155 MET cc_start: 0.8377 (tpp) cc_final: 0.7872 (tpp) REVERT: B 157 GLU cc_start: 0.8302 (mm-30) cc_final: 0.7887 (mm-30) REVERT: B 158 HIS cc_start: 0.8273 (t-90) cc_final: 0.8011 (t-90) REVERT: B 163 VAL cc_start: 0.8639 (m) cc_final: 0.8060 (m) REVERT: B 166 GLN cc_start: 0.7847 (mp10) cc_final: 0.7577 (mp10) REVERT: B 169 PHE cc_start: 0.8792 (t80) cc_final: 0.8259 (t80) REVERT: B 170 MET cc_start: 0.8442 (mpp) cc_final: 0.8032 (mpp) REVERT: B 171 GLN cc_start: 0.8907 (pt0) cc_final: 0.8624 (pp30) REVERT: B 174 HIS cc_start: 0.8706 (t-90) cc_final: 0.8448 (t-90) REVERT: B 185 ASN cc_start: 0.7624 (m-40) cc_final: 0.7265 (m-40) REVERT: B 212 TYR cc_start: 0.8194 (m-10) cc_final: 0.7853 (m-10) REVERT: B 250 TYR cc_start: 0.8037 (t80) cc_final: 0.7727 (t80) REVERT: B 251 LYS cc_start: 0.9066 (mmtm) cc_final: 0.8828 (mmtm) REVERT: B 253 MET cc_start: 0.5243 (tpp) cc_final: 0.4454 (tpt) REVERT: B 260 ARG cc_start: 0.4115 (mpt180) cc_final: 0.3336 (mpt180) REVERT: B 264 THR cc_start: 0.8118 (p) cc_final: 0.7915 (p) REVERT: B 270 ILE cc_start: 0.8422 (mt) cc_final: 0.7704 (mm) REVERT: B 291 GLN cc_start: 0.8601 (mp10) cc_final: 0.8226 (mp10) REVERT: B 348 ASN cc_start: 0.8366 (p0) cc_final: 0.8153 (p0) REVERT: B 352 TRP cc_start: 0.8613 (t60) cc_final: 0.7991 (t60) REVERT: B 353 PHE cc_start: 0.8688 (t80) cc_final: 0.8015 (t80) REVERT: B 357 GLN cc_start: 0.8214 (mp10) cc_final: 0.7872 (mp10) REVERT: B 361 PHE cc_start: 0.8067 (m-10) cc_final: 0.7599 (m-10) REVERT: B 366 MET cc_start: 0.8767 (mtm) cc_final: 0.8099 (mtm) REVERT: B 368 PHE cc_start: 0.8441 (m-80) cc_final: 0.7959 (m-80) REVERT: B 375 LEU cc_start: 0.8587 (mt) cc_final: 0.8295 (mt) REVERT: B 408 GLU cc_start: 0.7853 (pm20) cc_final: 0.7193 (pm20) REVERT: B 526 ARG cc_start: 0.7626 (mmt-90) cc_final: 0.7352 (mmm160) REVERT: B 537 PHE cc_start: 0.8785 (t80) cc_final: 0.8363 (t80) REVERT: H 470 TYR cc_start: 0.8353 (t80) cc_final: 0.7988 (t80) REVERT: H 480 LYS cc_start: 0.9143 (mttp) cc_final: 0.8734 (tptp) REVERT: H 484 ILE cc_start: 0.9006 (tp) cc_final: 0.8432 (tp) REVERT: H 487 PHE cc_start: 0.9061 (m-10) cc_final: 0.8297 (m-10) REVERT: H 490 THR cc_start: 0.8443 (p) cc_final: 0.8081 (p) REVERT: H 502 GLU cc_start: 0.7754 (tp30) cc_final: 0.7463 (mm-30) REVERT: H 532 LYS cc_start: 0.9121 (mmmt) cc_final: 0.8783 (mtmm) REVERT: H 537 GLU cc_start: 0.8413 (pt0) cc_final: 0.7722 (tm-30) REVERT: H 551 LYS cc_start: 0.8227 (pptt) cc_final: 0.7832 (pttm) REVERT: F 31 ASN cc_start: 0.8354 (t0) cc_final: 0.7786 (m110) REVERT: F 38 LYS cc_start: 0.8122 (mtmt) cc_final: 0.7452 (mtmt) REVERT: F 39 ASN cc_start: 0.8196 (m-40) cc_final: 0.7835 (m-40) REVERT: F 41 ILE cc_start: 0.8553 (mm) cc_final: 0.8257 (mm) REVERT: F 42 GLN cc_start: 0.8854 (mt0) cc_final: 0.8412 (mt0) REVERT: F 44 ILE cc_start: 0.9038 (tt) cc_final: 0.8644 (pt) REVERT: F 45 GLN cc_start: 0.8821 (mm-40) cc_final: 0.8379 (mp10) REVERT: F 46 ARG cc_start: 0.8428 (mtt180) cc_final: 0.7640 (mtm-85) REVERT: F 47 LYS cc_start: 0.8768 (mmmt) cc_final: 0.8366 (tptp) REVERT: F 54 PHE cc_start: 0.7909 (m-10) cc_final: 0.7428 (m-10) REVERT: F 56 GLU cc_start: 0.8059 (pt0) cc_final: 0.7619 (mm-30) REVERT: F 58 TYR cc_start: 0.8404 (t80) cc_final: 0.7557 (t80) REVERT: F 59 ARG cc_start: 0.8443 (mtp180) cc_final: 0.7621 (mmm-85) REVERT: F 64 MET cc_start: 0.8567 (mtt) cc_final: 0.8054 (mtt) REVERT: F 69 HIS cc_start: 0.8563 (m90) cc_final: 0.8092 (m90) REVERT: F 71 GLU cc_start: 0.8431 (pm20) cc_final: 0.8226 (pm20) REVERT: F 72 LYS cc_start: 0.8964 (pptt) cc_final: 0.8102 (ptpt) REVERT: F 77 LEU cc_start: 0.9225 (tp) cc_final: 0.8993 (tp) REVERT: F 78 ARG cc_start: 0.8950 (ttt180) cc_final: 0.8576 (ttm-80) REVERT: F 79 GLU cc_start: 0.8574 (tm-30) cc_final: 0.8186 (tm-30) REVERT: F 80 VAL cc_start: 0.8922 (t) cc_final: 0.8622 (p) REVERT: F 89 VAL cc_start: 0.7714 (m) cc_final: 0.7473 (p) REVERT: F 107 GLN cc_start: 0.7964 (tp40) cc_final: 0.6892 (tp40) REVERT: F 111 ASP cc_start: 0.8141 (m-30) cc_final: 0.6996 (m-30) REVERT: F 112 HIS cc_start: 0.7848 (t70) cc_final: 0.6334 (t70) REVERT: F 113 GLN cc_start: 0.8357 (tt0) cc_final: 0.8031 (tt0) REVERT: F 116 MET cc_start: 0.7850 (ptm) cc_final: 0.7084 (ptm) REVERT: F 118 MET cc_start: 0.8588 (mmp) cc_final: 0.8313 (mmm) REVERT: F 121 ASP cc_start: 0.8468 (m-30) cc_final: 0.8130 (m-30) REVERT: F 122 ILE cc_start: 0.9153 (mt) cc_final: 0.8858 (mm) REVERT: F 132 GLN cc_start: 0.8046 (pm20) cc_final: 0.7760 (pm20) REVERT: F 133 GLN cc_start: 0.8841 (tt0) cc_final: 0.8554 (tt0) REVERT: F 141 ASN cc_start: 0.8210 (m110) cc_final: 0.7595 (m110) REVERT: F 154 TYR cc_start: 0.7542 (t80) cc_final: 0.6819 (t80) REVERT: F 162 ARG cc_start: 0.8752 (ptm160) cc_final: 0.8366 (ptm160) REVERT: F 163 GLN cc_start: 0.8622 (mm-40) cc_final: 0.8402 (pt0) REVERT: F 165 LEU cc_start: 0.9118 (mt) cc_final: 0.8597 (pp) REVERT: F 171 ARG cc_start: 0.8678 (ptm160) cc_final: 0.8111 (ptm-80) REVERT: F 173 ARG cc_start: 0.8515 (mtt180) cc_final: 0.8011 (tpp-160) REVERT: F 180 ARG cc_start: 0.8435 (ptp-110) cc_final: 0.7815 (mmm-85) REVERT: F 185 ASN cc_start: 0.8464 (m110) cc_final: 0.8241 (m-40) REVERT: F 189 MET cc_start: 0.8312 (ppp) cc_final: 0.8022 (ppp) REVERT: F 191 MET cc_start: 0.8328 (tpt) cc_final: 0.7912 (mmm) REVERT: F 199 SER cc_start: 0.8620 (m) cc_final: 0.8201 (p) REVERT: F 201 TYR cc_start: 0.8389 (t80) cc_final: 0.8054 (t80) REVERT: F 202 GLU cc_start: 0.8094 (mm-30) cc_final: 0.7384 (tp30) REVERT: F 205 PHE cc_start: 0.8502 (t80) cc_final: 0.8210 (t80) REVERT: F 209 PHE cc_start: 0.8240 (t80) cc_final: 0.7377 (t80) REVERT: F 216 PHE cc_start: 0.8367 (t80) cc_final: 0.7686 (t80) REVERT: F 219 MET cc_start: 0.8842 (mmp) cc_final: 0.8424 (mmt) REVERT: F 224 PHE cc_start: 0.8711 (m-10) cc_final: 0.8439 (m-80) REVERT: F 234 ILE cc_start: 0.8738 (pt) cc_final: 0.8513 (pt) REVERT: F 235 LYS cc_start: 0.8674 (mmmt) cc_final: 0.8214 (mmtp) REVERT: F 238 GLU cc_start: 0.8298 (tp30) cc_final: 0.7356 (tp30) REVERT: F 242 ASN cc_start: 0.8534 (m-40) cc_final: 0.7784 (m-40) REVERT: F 246 GLU cc_start: 0.7833 (pp20) cc_final: 0.7188 (tm-30) REVERT: F 250 HIS cc_start: 0.8739 (m-70) cc_final: 0.7785 (m90) REVERT: F 253 ASP cc_start: 0.8315 (t0) cc_final: 0.8006 (t0) REVERT: F 259 PRO cc_start: 0.8991 (Cg_exo) cc_final: 0.8785 (Cg_endo) REVERT: F 262 LYS cc_start: 0.9263 (tmtt) cc_final: 0.8954 (tptp) REVERT: F 265 GLU cc_start: 0.8400 (tt0) cc_final: 0.7940 (tt0) REVERT: F 274 LYS cc_start: 0.8153 (ptpt) cc_final: 0.7906 (ptpp) REVERT: F 286 HIS cc_start: 0.8277 (t-90) cc_final: 0.7770 (t-170) REVERT: F 287 MET cc_start: 0.8438 (ttp) cc_final: 0.7549 (ttt) REVERT: F 288 LEU cc_start: 0.8763 (mt) cc_final: 0.8483 (mt) REVERT: F 292 LYS cc_start: 0.8244 (pttt) cc_final: 0.8008 (mmtt) REVERT: F 295 ASP cc_start: 0.8645 (t0) cc_final: 0.8176 (t0) REVERT: F 299 MET cc_start: 0.9068 (mmp) cc_final: 0.8691 (mmm) REVERT: F 302 LEU cc_start: 0.9051 (mt) cc_final: 0.8747 (mt) REVERT: F 303 PHE cc_start: 0.8684 (m-10) cc_final: 0.8102 (m-10) REVERT: F 310 LEU cc_start: 0.8984 (mp) cc_final: 0.8535 (mm) REVERT: F 312 THR cc_start: 0.8769 (p) cc_final: 0.8456 (p) REVERT: F 313 MET cc_start: 0.8991 (ptt) cc_final: 0.8739 (ptt) REVERT: F 314 CYS cc_start: 0.8618 (p) cc_final: 0.8300 (p) REVERT: F 317 MET cc_start: 0.8528 (ppp) cc_final: 0.8115 (ppp) REVERT: F 320 TYR cc_start: 0.8662 (t80) cc_final: 0.8397 (t80) REVERT: F 326 LYS cc_start: 0.8878 (mppt) cc_final: 0.8470 (mmtm) REVERT: F 337 ASN cc_start: 0.8339 (t0) cc_final: 0.7943 (t0) REVERT: F 340 ASP cc_start: 0.8461 (m-30) cc_final: 0.7981 (m-30) REVERT: F 342 ILE cc_start: 0.9348 (tt) cc_final: 0.9114 (pt) REVERT: F 343 GLN cc_start: 0.9255 (mm-40) cc_final: 0.9041 (mm-40) REVERT: F 351 ARG cc_start: 0.8731 (ptm-80) cc_final: 0.8181 (ptt180) REVERT: F 352 PHE cc_start: 0.8525 (m-10) cc_final: 0.8013 (m-80) REVERT: F 354 ARG cc_start: 0.8808 (ptp-170) cc_final: 0.8281 (ptt-90) REVERT: F 361 ASN cc_start: 0.8471 (m-40) cc_final: 0.7778 (p0) REVERT: F 363 ASP cc_start: 0.8729 (t70) cc_final: 0.7488 (t70) REVERT: F 364 ARG cc_start: 0.8813 (tmm160) cc_final: 0.8346 (ptm-80) REVERT: F 366 PHE cc_start: 0.8942 (m-80) cc_final: 0.7818 (m-80) REVERT: F 367 LYS cc_start: 0.9365 (ttpp) cc_final: 0.9077 (pttm) REVERT: F 374 PHE cc_start: 0.8440 (m-10) cc_final: 0.8163 (m-80) REVERT: F 376 TYR cc_start: 0.7808 (t80) cc_final: 0.7264 (t80) REVERT: F 409 GLU cc_start: 0.8358 (tm-30) cc_final: 0.7766 (tm-30) REVERT: F 413 ASP cc_start: 0.8579 (m-30) cc_final: 0.7813 (m-30) REVERT: F 416 MET cc_start: 0.8017 (ppp) cc_final: 0.7764 (ppp) REVERT: F 425 LYS cc_start: 0.8777 (tppt) cc_final: 0.8381 (ptpt) REVERT: F 433 LYS cc_start: 0.9061 (pttt) cc_final: 0.8811 (pttm) REVERT: F 450 SER cc_start: 0.8722 (t) cc_final: 0.8039 (p) REVERT: F 454 MET cc_start: 0.8901 (ptt) cc_final: 0.8308 (ptp) REVERT: F 459 LYS cc_start: 0.8584 (mtpt) cc_final: 0.8311 (mtpt) REVERT: F 473 MET cc_start: 0.7978 (mmm) cc_final: 0.7051 (mmt) REVERT: F 477 MET cc_start: 0.7452 (tmm) cc_final: 0.6790 (mmt) REVERT: F 484 MET cc_start: 0.7795 (ttt) cc_final: 0.7368 (tpt) REVERT: F 539 TYR cc_start: 0.7002 (t80) cc_final: 0.6147 (t80) REVERT: F 624 GLU cc_start: 0.8400 (tm-30) cc_final: 0.8139 (tm-30) REVERT: F 699 ARG cc_start: 0.8848 (ttm110) cc_final: 0.8097 (mmt90) REVERT: F 700 LYS cc_start: 0.9015 (mttt) cc_final: 0.8723 (mtpp) REVERT: F 702 GLU cc_start: 0.8896 (mt-10) cc_final: 0.8466 (mt-10) REVERT: F 725 GLU cc_start: 0.8716 (tp30) cc_final: 0.8421 (tp30) REVERT: F 729 GLN cc_start: 0.8487 (mm110) cc_final: 0.8262 (mm110) REVERT: F 734 PHE cc_start: 0.8401 (p90) cc_final: 0.8072 (p90) REVERT: D 25 LYS cc_start: 0.8372 (tptp) cc_final: 0.8018 (mmtm) REVERT: D 32 LEU cc_start: 0.7284 (tp) cc_final: 0.7079 (tp) outliers start: 3 outliers final: 1 residues processed: 945 average time/residue: 0.2211 time to fit residues: 316.9983 Evaluate side-chains 884 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 882 time to evaluate : 1.156 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 98 optimal weight: 7.9990 chunk 292 optimal weight: 0.6980 chunk 328 optimal weight: 0.7980 chunk 62 optimal weight: 0.8980 chunk 251 optimal weight: 0.9990 chunk 160 optimal weight: 0.8980 chunk 150 optimal weight: 3.9990 chunk 7 optimal weight: 9.9990 chunk 153 optimal weight: 0.8980 chunk 221 optimal weight: 10.0000 chunk 187 optimal weight: 0.6980 overall best weight: 0.7980 ------------------------------------------------------------------------------- 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 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 306 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 619 HIS ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 552 HIS ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 593 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 606 ASN C 657 HIS ** B 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 165 HIS B 306 HIS B 316 ASN ** F 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 228 ASN F 281 ASN ** F 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 = 0.4453 r_free = 0.4453 target = 0.182472 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3920 r_free = 0.3920 target = 0.139394 restraints weight = 77672.261| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3989 r_free = 0.3989 target = 0.144600 restraints weight = 44327.542| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.4035 r_free = 0.4035 target = 0.148173 restraints weight = 29028.761| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.4067 r_free = 0.4067 target = 0.150724 restraints weight = 20870.638| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.4085 r_free = 0.4085 target = 0.152301 restraints weight = 16129.297| |-----------------------------------------------------------------------------| r_work (final): 0.4089 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6620 moved from start: 0.5736 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= 0.169 Angle : 0.673 8.920 39417 Z= 0.360 Chirality : 0.045 0.239 4306 Planarity : 0.005 0.080 5063 Dihedral : 4.819 82.763 3863 Min Nonbonded Distance : 2.321 Molprobity Statistics. All-atom Clashscore : 16.10 Ramachandran Plot: Outliers : 0.32 % Allowed : 8.60 % Favored : 91.08 % Rotamer: Outliers : 0.03 % Allowed : 1.52 % Favored : 98.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.04 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.28 (0.14), residues: 3475 helix: 0.45 (0.13), residues: 1644 sheet: -0.63 (0.28), residues: 356 loop : -2.48 (0.15), residues: 1475 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG B 580 TYR 0.031 0.002 TYR A 88 PHE 0.023 0.002 PHE C 419 TRP 0.031 0.002 TRP F 34 HIS 0.018 0.001 HIS F 490 Details of bonding type rmsd covalent geometry : bond 0.00339 (29211) covalent geometry : angle 0.67289 (39405) hydrogen bonds : bond 0.03880 ( 1434) hydrogen bonds : angle 4.87602 ( 4152) metal coordination : bond 0.00435 ( 22) metal coordination : angle 1.20492 ( 12) *********************** 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 941 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 940 time to evaluate : 1.309 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: E 28 ASN cc_start: 0.7578 (t0) cc_final: 0.7237 (m-40) REVERT: E 30 VAL cc_start: 0.7782 (t) cc_final: 0.7484 (t) REVERT: A 19 GLU cc_start: 0.7901 (pp20) cc_final: 0.7437 (pp20) REVERT: A 20 GLN cc_start: 0.8562 (tp40) cc_final: 0.8154 (tp-100) REVERT: A 22 LYS cc_start: 0.8384 (tppt) cc_final: 0.7876 (tppt) REVERT: A 24 PHE cc_start: 0.8157 (m-10) cc_final: 0.7755 (m-80) REVERT: A 28 GLN cc_start: 0.8377 (tp-100) cc_final: 0.8085 (tm-30) REVERT: A 33 ILE cc_start: 0.8221 (tp) cc_final: 0.7898 (tp) REVERT: A 36 ILE cc_start: 0.7946 (pt) cc_final: 0.7694 (tp) REVERT: A 46 LYS cc_start: 0.7096 (mtmm) cc_final: 0.6528 (mtmm) REVERT: A 47 MET cc_start: 0.7700 (mmp) cc_final: 0.7455 (mmp) REVERT: A 57 ARG cc_start: 0.8270 (ttt180) cc_final: 0.8028 (ttp80) REVERT: A 69 GLN cc_start: 0.8418 (pt0) cc_final: 0.8122 (pt0) REVERT: A 74 LEU cc_start: 0.8616 (mt) cc_final: 0.7905 (pt) REVERT: A 76 ASN cc_start: 0.8430 (m110) cc_final: 0.8183 (m110) REVERT: A 83 GLN cc_start: 0.8622 (tp40) cc_final: 0.8199 (tp-100) REVERT: A 85 ILE cc_start: 0.8835 (mm) cc_final: 0.8596 (mm) REVERT: A 91 THR cc_start: 0.7970 (p) cc_final: 0.7736 (t) REVERT: A 96 MET cc_start: 0.7650 (pmm) cc_final: 0.7413 (pmm) REVERT: A 102 GLU cc_start: 0.8075 (pm20) cc_final: 0.7815 (pm20) REVERT: A 105 TYR cc_start: 0.8100 (t80) cc_final: 0.7348 (t80) REVERT: A 112 GLN cc_start: 0.7381 (mp10) cc_final: 0.6955 (mp-120) REVERT: A 114 GLU cc_start: 0.7589 (mm-30) cc_final: 0.7320 (mm-30) REVERT: A 117 LEU cc_start: 0.8714 (mt) cc_final: 0.8263 (tt) REVERT: A 118 GLN cc_start: 0.8576 (pp30) cc_final: 0.7828 (pp30) REVERT: A 119 ARG cc_start: 0.8662 (mtt180) cc_final: 0.7633 (tpp80) REVERT: A 120 CYS cc_start: 0.8623 (m) cc_final: 0.8200 (p) REVERT: A 124 LEU cc_start: 0.9157 (mt) cc_final: 0.8555 (pp) REVERT: A 127 LYS cc_start: 0.9027 (mmpt) cc_final: 0.8727 (mmpt) REVERT: A 133 CYS cc_start: 0.8364 (p) cc_final: 0.7614 (t) REVERT: A 134 VAL cc_start: 0.8518 (t) cc_final: 0.8222 (p) REVERT: A 139 PHE cc_start: 0.8300 (t80) cc_final: 0.7752 (t80) REVERT: A 141 ASP cc_start: 0.8599 (t0) cc_final: 0.8244 (t0) REVERT: A 150 GLN cc_start: 0.8558 (mm110) cc_final: 0.8299 (mm-40) REVERT: A 155 MET cc_start: 0.8172 (tpp) cc_final: 0.7439 (tpp) REVERT: A 157 GLU cc_start: 0.8179 (mm-30) cc_final: 0.7641 (mm-30) REVERT: A 159 LYS cc_start: 0.9171 (mttt) cc_final: 0.8726 (mttt) REVERT: A 160 PHE cc_start: 0.8505 (t80) cc_final: 0.7908 (t80) REVERT: A 169 PHE cc_start: 0.8636 (t80) cc_final: 0.8226 (t80) REVERT: A 172 LEU cc_start: 0.8034 (mt) cc_final: 0.7637 (mt) REVERT: A 173 SER cc_start: 0.8473 (t) cc_final: 0.8095 (p) REVERT: A 176 LEU cc_start: 0.9126 (mt) cc_final: 0.8817 (mt) REVERT: A 180 ILE cc_start: 0.9257 (mt) cc_final: 0.8974 (mm) REVERT: A 181 LEU cc_start: 0.9107 (mt) cc_final: 0.8808 (mt) REVERT: A 189 GLU cc_start: 0.7976 (mp0) cc_final: 0.7455 (pm20) REVERT: A 190 LYS cc_start: 0.8038 (pttp) cc_final: 0.7488 (ttpp) REVERT: A 195 ARG cc_start: 0.8678 (tpm170) cc_final: 0.8281 (tpm170) REVERT: A 199 MET cc_start: 0.8867 (mpp) cc_final: 0.8559 (mpp) REVERT: A 211 GLN cc_start: 0.8296 (pm20) cc_final: 0.7878 (pm20) REVERT: A 212 TYR cc_start: 0.8210 (m-10) cc_final: 0.7757 (m-10) REVERT: A 219 GLN cc_start: 0.8705 (mm-40) cc_final: 0.8283 (tp-100) REVERT: A 265 LYS cc_start: 0.8661 (tmmt) cc_final: 0.8218 (ptmm) REVERT: A 294 LYS cc_start: 0.8406 (mmtt) cc_final: 0.7929 (tptt) REVERT: A 296 TYR cc_start: 0.7752 (m-80) cc_final: 0.6594 (m-80) REVERT: A 298 LEU cc_start: 0.8659 (mt) cc_final: 0.8411 (mt) REVERT: A 350 PHE cc_start: 0.8048 (t80) cc_final: 0.7418 (t80) REVERT: A 356 GLN cc_start: 0.7766 (tm-30) cc_final: 0.7553 (tp-100) REVERT: A 358 ASN cc_start: 0.9042 (m110) cc_final: 0.8619 (m110) REVERT: A 361 PHE cc_start: 0.8220 (m-80) cc_final: 0.7573 (m-80) REVERT: A 363 LYS cc_start: 0.9140 (mmtt) cc_final: 0.8663 (mptt) REVERT: A 408 GLU cc_start: 0.7757 (pm20) cc_final: 0.7396 (pm20) REVERT: A 430 CYS cc_start: 0.8130 (m) cc_final: 0.7792 (m) REVERT: A 443 PHE cc_start: 0.8035 (t80) cc_final: 0.7619 (t80) REVERT: A 452 MET cc_start: 0.2881 (ppp) cc_final: 0.2634 (ppp) REVERT: A 573 TRP cc_start: 0.6818 (p90) cc_final: 0.4984 (p90) REVERT: A 585 LYS cc_start: 0.7827 (tptm) cc_final: 0.7090 (mmmt) REVERT: A 586 LEU cc_start: 0.8642 (mt) cc_final: 0.8294 (mt) REVERT: A 587 TYR cc_start: 0.7465 (m-10) cc_final: 0.6959 (m-80) REVERT: G 340 ARG cc_start: 0.3852 (pmt170) cc_final: 0.3126 (ptt-90) REVERT: G 479 MET cc_start: 0.7949 (tpp) cc_final: 0.7346 (tpp) REVERT: G 487 PHE cc_start: 0.9067 (m-80) cc_final: 0.8570 (m-80) REVERT: G 489 GLU cc_start: 0.8682 (tm-30) cc_final: 0.8464 (tm-30) REVERT: G 494 PHE cc_start: 0.8703 (m-10) cc_final: 0.8494 (m-10) REVERT: G 525 MET cc_start: 0.7979 (mmm) cc_final: 0.7417 (mmm) REVERT: G 531 LEU cc_start: 0.8809 (mt) cc_final: 0.8606 (mt) REVERT: G 532 LYS cc_start: 0.8879 (mmmt) cc_final: 0.8437 (mmmt) REVERT: G 546 GLU cc_start: 0.8086 (mm-30) cc_final: 0.7489 (mt-10) REVERT: C 26 ASP cc_start: 0.8682 (t0) cc_final: 0.8263 (t0) REVERT: C 34 TRP cc_start: 0.8373 (t-100) cc_final: 0.8014 (t-100) REVERT: C 39 ASN cc_start: 0.8925 (m-40) cc_final: 0.8203 (t0) REVERT: C 45 GLN cc_start: 0.8818 (mt0) cc_final: 0.8276 (mt0) REVERT: C 47 LYS cc_start: 0.8764 (mppt) cc_final: 0.8521 (mmtm) REVERT: C 48 ASN cc_start: 0.8368 (t0) cc_final: 0.8119 (t0) REVERT: C 55 GLU cc_start: 0.8534 (mp0) cc_final: 0.7660 (pm20) REVERT: C 58 TYR cc_start: 0.8445 (t80) cc_final: 0.7794 (t80) REVERT: C 59 ARG cc_start: 0.8367 (ttp80) cc_final: 0.8003 (ttp80) REVERT: C 60 ASN cc_start: 0.8522 (m-40) cc_final: 0.8228 (m110) REVERT: C 62 TYR cc_start: 0.8625 (t80) cc_final: 0.8177 (t80) REVERT: C 64 MET cc_start: 0.8562 (mtp) cc_final: 0.7811 (mtp) REVERT: C 71 GLU cc_start: 0.8444 (pm20) cc_final: 0.7852 (pm20) REVERT: C 72 LYS cc_start: 0.9244 (ptpt) cc_final: 0.8195 (ptpt) REVERT: C 73 LEU cc_start: 0.8612 (tp) cc_final: 0.8328 (tp) REVERT: C 77 LEU cc_start: 0.9051 (tp) cc_final: 0.8820 (tp) REVERT: C 78 ARG cc_start: 0.8965 (ttm110) cc_final: 0.8532 (ttp80) REVERT: C 83 GLU cc_start: 0.8207 (tm-30) cc_final: 0.7867 (tp30) REVERT: C 88 LYS cc_start: 0.8948 (mptt) cc_final: 0.8627 (mmmt) REVERT: C 89 VAL cc_start: 0.9137 (m) cc_final: 0.8910 (t) REVERT: C 111 ASP cc_start: 0.8907 (m-30) cc_final: 0.8631 (m-30) REVERT: C 113 GLN cc_start: 0.8641 (tt0) cc_final: 0.8320 (tt0) REVERT: C 116 MET cc_start: 0.7732 (ptm) cc_final: 0.7151 (ptm) REVERT: C 124 MET cc_start: 0.7519 (ppp) cc_final: 0.6832 (ppp) REVERT: C 125 TYR cc_start: 0.7662 (t80) cc_final: 0.7290 (t80) REVERT: C 128 ARG cc_start: 0.8585 (mmt90) cc_final: 0.7663 (ttm-80) REVERT: C 130 TYR cc_start: 0.8548 (t80) cc_final: 0.8179 (t80) REVERT: C 150 GLN cc_start: 0.8242 (tm-30) cc_final: 0.7426 (tm-30) REVERT: C 151 VAL cc_start: 0.8684 (t) cc_final: 0.8151 (t) REVERT: C 153 ARG cc_start: 0.8273 (mmm160) cc_final: 0.7773 (mmm160) REVERT: C 154 TYR cc_start: 0.8258 (t80) cc_final: 0.7748 (t80) REVERT: C 158 ARG cc_start: 0.8654 (tpt-90) cc_final: 0.8063 (tpt-90) REVERT: C 159 ASP cc_start: 0.8375 (p0) cc_final: 0.7940 (p0) REVERT: C 162 ARG cc_start: 0.9071 (ptm160) cc_final: 0.8358 (ttp80) REVERT: C 163 GLN cc_start: 0.9021 (mm-40) cc_final: 0.8589 (pp30) REVERT: C 165 LEU cc_start: 0.9274 (mt) cc_final: 0.9005 (pp) REVERT: C 167 ASP cc_start: 0.8388 (t70) cc_final: 0.8087 (t70) REVERT: C 168 MET cc_start: 0.8918 (ptp) cc_final: 0.8405 (ptp) REVERT: C 172 GLU cc_start: 0.8447 (mm-30) cc_final: 0.7661 (mm-30) REVERT: C 184 ARG cc_start: 0.8468 (ptt-90) cc_final: 0.8249 (ptm-80) REVERT: C 185 ASN cc_start: 0.8468 (t0) cc_final: 0.7591 (t0) REVERT: C 188 GLN cc_start: 0.8453 (pt0) cc_final: 0.7888 (pp30) REVERT: C 191 MET cc_start: 0.8400 (ppp) cc_final: 0.7905 (ppp) REVERT: C 198 ARG cc_start: 0.7981 (ptm160) cc_final: 0.5985 (ptm160) REVERT: C 202 GLU cc_start: 0.8519 (mm-30) cc_final: 0.7924 (mm-30) REVERT: C 203 GLU cc_start: 0.8196 (pp20) cc_final: 0.7693 (pp20) REVERT: C 205 PHE cc_start: 0.8431 (t80) cc_final: 0.8194 (t80) REVERT: C 206 GLU cc_start: 0.8581 (mm-30) cc_final: 0.7304 (mp0) REVERT: C 209 PHE cc_start: 0.8884 (t80) cc_final: 0.8481 (t80) REVERT: C 212 MET cc_start: 0.8632 (ppp) cc_final: 0.8414 (ppp) REVERT: C 216 PHE cc_start: 0.8763 (t80) cc_final: 0.8458 (t80) REVERT: C 217 PHE cc_start: 0.8745 (m-10) cc_final: 0.7578 (m-10) REVERT: C 219 MET cc_start: 0.8586 (mmp) cc_final: 0.8188 (mmp) REVERT: C 220 GLU cc_start: 0.8914 (pt0) cc_final: 0.8135 (pp20) REVERT: C 224 PHE cc_start: 0.8258 (m-10) cc_final: 0.7736 (m-10) REVERT: C 238 GLU cc_start: 0.8884 (tp30) cc_final: 0.8629 (tp30) REVERT: C 241 ILE cc_start: 0.9137 (mt) cc_final: 0.8907 (mt) REVERT: C 243 GLU cc_start: 0.8671 (mt-10) cc_final: 0.8239 (mt-10) REVERT: C 244 GLU cc_start: 0.8799 (mm-30) cc_final: 0.8287 (tp30) REVERT: C 246 GLU cc_start: 0.8763 (tm-30) cc_final: 0.7962 (tm-30) REVERT: C 250 HIS cc_start: 0.8934 (m90) cc_final: 0.8517 (m90) REVERT: C 253 ASP cc_start: 0.9008 (t70) cc_final: 0.8727 (t70) REVERT: C 254 LYS cc_start: 0.8814 (tptp) cc_final: 0.8325 (tptp) REVERT: C 255 SER cc_start: 0.8793 (m) cc_final: 0.7693 (p) REVERT: C 258 GLU cc_start: 0.8532 (mp0) cc_final: 0.8218 (mp0) REVERT: C 260 ILE cc_start: 0.8653 (mm) cc_final: 0.8305 (tp) REVERT: C 267 GLU cc_start: 0.7746 (tp30) cc_final: 0.6925 (tp30) REVERT: C 271 LYS cc_start: 0.8929 (tmtt) cc_final: 0.8660 (tmtt) REVERT: C 272 HIS cc_start: 0.8843 (m-70) cc_final: 0.8213 (m-70) REVERT: C 286 HIS cc_start: 0.8560 (m170) cc_final: 0.8087 (m170) REVERT: C 288 LEU cc_start: 0.9127 (mt) cc_final: 0.8902 (mt) REVERT: C 289 LYS cc_start: 0.9374 (ptpt) cc_final: 0.9157 (pttm) REVERT: C 295 ASP cc_start: 0.8403 (t0) cc_final: 0.7810 (t0) REVERT: C 299 MET cc_start: 0.9252 (mmp) cc_final: 0.8671 (mmm) REVERT: C 301 LYS cc_start: 0.8778 (pttm) cc_final: 0.8423 (pptt) REVERT: C 311 LYS cc_start: 0.8913 (mptt) cc_final: 0.8579 (pttm) REVERT: C 316 CYS cc_start: 0.9051 (p) cc_final: 0.8790 (p) REVERT: C 317 MET cc_start: 0.8722 (ppp) cc_final: 0.8491 (ppp) REVERT: C 321 LEU cc_start: 0.8677 (tp) cc_final: 0.8225 (tp) REVERT: C 322 ARG cc_start: 0.8445 (mtm180) cc_final: 0.8185 (ptt-90) REVERT: C 340 ASP cc_start: 0.8318 (m-30) cc_final: 0.7779 (m-30) REVERT: C 343 GLN cc_start: 0.8723 (mt0) cc_final: 0.8432 (mt0) REVERT: C 347 ASP cc_start: 0.8854 (m-30) cc_final: 0.8438 (m-30) REVERT: C 348 LEU cc_start: 0.9024 (pp) cc_final: 0.8819 (pp) REVERT: C 349 LYS cc_start: 0.9518 (pptt) cc_final: 0.9202 (pptt) REVERT: C 351 ARG cc_start: 0.9036 (ptm-80) cc_final: 0.7899 (ptt-90) REVERT: C 354 ARG cc_start: 0.9143 (ptt90) cc_final: 0.8491 (ptt-90) REVERT: C 355 PHE cc_start: 0.9198 (m-10) cc_final: 0.8890 (m-10) REVERT: C 356 LEU cc_start: 0.9356 (tt) cc_final: 0.9104 (tp) REVERT: C 361 ASN cc_start: 0.8784 (m-40) cc_final: 0.8406 (p0) REVERT: C 365 LEU cc_start: 0.9247 (tp) cc_final: 0.8964 (tp) REVERT: C 367 LYS cc_start: 0.8802 (ttpp) cc_final: 0.8547 (pttt) REVERT: C 370 ILE cc_start: 0.9314 (pt) cc_final: 0.8807 (pt) REVERT: C 373 ASP cc_start: 0.8010 (t70) cc_final: 0.7542 (t0) REVERT: C 374 PHE cc_start: 0.8606 (m-10) cc_final: 0.8294 (m-80) REVERT: C 391 PHE cc_start: 0.8699 (t80) cc_final: 0.8260 (t80) REVERT: C 413 ASP cc_start: 0.8250 (m-30) cc_final: 0.7471 (m-30) REVERT: C 416 MET cc_start: 0.8254 (ppp) cc_final: 0.7748 (ppp) REVERT: C 420 ARG cc_start: 0.8613 (tpp80) cc_final: 0.8173 (mmm-85) REVERT: C 422 MET cc_start: 0.7920 (tpt) cc_final: 0.6944 (tpp) REVERT: C 434 GLN cc_start: 0.8854 (mt0) cc_final: 0.8270 (mt0) REVERT: C 450 SER cc_start: 0.7753 (t) cc_final: 0.7444 (p) REVERT: C 484 MET cc_start: 0.6191 (ttt) cc_final: 0.5764 (ttt) REVERT: C 489 GLN cc_start: 0.8306 (pt0) cc_final: 0.7978 (pp30) REVERT: C 529 ARG cc_start: 0.9002 (tpp-160) cc_final: 0.8450 (tpp-160) REVERT: C 532 PHE cc_start: 0.8746 (t80) cc_final: 0.7501 (t80) REVERT: C 536 ARG cc_start: 0.8787 (ttt180) cc_final: 0.8448 (mtm-85) REVERT: C 599 MET cc_start: 0.7210 (mpp) cc_final: 0.6798 (pmm) REVERT: C 603 MET cc_start: 0.8474 (mmp) cc_final: 0.7812 (ptm) REVERT: C 625 ARG cc_start: 0.8485 (mtp180) cc_final: 0.8219 (tpt90) REVERT: C 632 GLN cc_start: 0.7629 (tm-30) cc_final: 0.7342 (tm-30) REVERT: C 688 ARG cc_start: 0.9268 (mmm160) cc_final: 0.9065 (mmm160) REVERT: C 694 LYS cc_start: 0.9206 (ptpt) cc_final: 0.8912 (pttm) REVERT: C 734 PHE cc_start: 0.8178 (p90) cc_final: 0.7035 (p90) REVERT: B 12 GLU cc_start: 0.8083 (mp0) cc_final: 0.7782 (mp0) REVERT: B 13 TYR cc_start: 0.8401 (t80) cc_final: 0.8126 (t80) REVERT: B 20 GLN cc_start: 0.8773 (tp40) cc_final: 0.8531 (tp-100) REVERT: B 22 LYS cc_start: 0.8580 (tppt) cc_final: 0.7771 (tppt) REVERT: B 26 GLU cc_start: 0.8333 (mt-10) cc_final: 0.7993 (mt-10) REVERT: B 28 GLN cc_start: 0.8636 (tm-30) cc_final: 0.8257 (tm-30) REVERT: B 42 PHE cc_start: 0.7779 (m-80) cc_final: 0.7234 (m-80) REVERT: B 45 HIS cc_start: 0.6663 (m170) cc_final: 0.6332 (m-70) REVERT: B 47 MET cc_start: 0.6780 (tmm) cc_final: 0.6337 (tmm) REVERT: B 49 LEU cc_start: 0.7879 (mt) cc_final: 0.7127 (mt) REVERT: B 51 THR cc_start: 0.8063 (p) cc_final: 0.7813 (p) REVERT: B 52 CYS cc_start: 0.8117 (t) cc_final: 0.7654 (p) REVERT: B 74 LEU cc_start: 0.8811 (mp) cc_final: 0.8501 (mm) REVERT: B 83 GLN cc_start: 0.8506 (tp40) cc_final: 0.7861 (tp40) REVERT: B 96 MET cc_start: 0.7500 (pmm) cc_final: 0.6938 (pmm) REVERT: B 103 GLN cc_start: 0.8201 (tp40) cc_final: 0.7815 (tp40) REVERT: B 104 LEU cc_start: 0.8704 (tp) cc_final: 0.8344 (tp) REVERT: B 106 GLU cc_start: 0.7990 (tt0) cc_final: 0.7532 (tt0) REVERT: B 107 THR cc_start: 0.8809 (m) cc_final: 0.8462 (p) REVERT: B 115 ASP cc_start: 0.8059 (m-30) cc_final: 0.7305 (p0) REVERT: B 120 CYS cc_start: 0.8390 (m) cc_final: 0.7916 (m) REVERT: B 124 LEU cc_start: 0.8057 (mt) cc_final: 0.7709 (mt) REVERT: B 127 LYS cc_start: 0.9044 (mmtt) cc_final: 0.8754 (mmtt) REVERT: B 132 ASN cc_start: 0.7644 (p0) cc_final: 0.6808 (p0) REVERT: B 135 ARG cc_start: 0.8274 (ttp-110) cc_final: 0.8015 (ttp80) REVERT: B 141 ASP cc_start: 0.8640 (t70) cc_final: 0.8333 (t0) REVERT: B 146 GLU cc_start: 0.7737 (pm20) cc_final: 0.6481 (pm20) REVERT: B 147 GLU cc_start: 0.8005 (tm-30) cc_final: 0.7755 (tm-30) REVERT: B 149 LYS cc_start: 0.8596 (tttt) cc_final: 0.7918 (tttt) REVERT: B 150 GLN cc_start: 0.8682 (mm110) cc_final: 0.8412 (mm-40) REVERT: B 153 LYS cc_start: 0.8964 (tttt) cc_final: 0.8424 (tptt) REVERT: B 155 MET cc_start: 0.8366 (tpp) cc_final: 0.7885 (tpp) REVERT: B 157 GLU cc_start: 0.8276 (mm-30) cc_final: 0.7828 (mm-30) REVERT: B 158 HIS cc_start: 0.8203 (t-90) cc_final: 0.7983 (t-90) REVERT: B 166 GLN cc_start: 0.8040 (mp10) cc_final: 0.7670 (mp10) REVERT: B 169 PHE cc_start: 0.8782 (t80) cc_final: 0.8324 (t80) REVERT: B 170 MET cc_start: 0.8310 (mpp) cc_final: 0.8015 (mpp) REVERT: B 171 GLN cc_start: 0.8889 (pt0) cc_final: 0.8634 (pp30) REVERT: B 185 ASN cc_start: 0.7525 (m-40) cc_final: 0.7318 (m-40) REVERT: B 195 ARG cc_start: 0.8744 (ttp-170) cc_final: 0.8021 (ttp80) REVERT: B 212 TYR cc_start: 0.8129 (m-10) cc_final: 0.7754 (m-10) REVERT: B 251 LYS cc_start: 0.9007 (mmtm) cc_final: 0.8791 (mmtm) REVERT: B 260 ARG cc_start: 0.4321 (mpt180) cc_final: 0.3466 (mmt180) REVERT: B 269 MET cc_start: 0.8533 (mtt) cc_final: 0.7927 (tpt) REVERT: B 352 TRP cc_start: 0.8622 (t60) cc_final: 0.8005 (t60) REVERT: B 353 PHE cc_start: 0.8677 (t80) cc_final: 0.8025 (t80) REVERT: B 357 GLN cc_start: 0.8146 (mp10) cc_final: 0.7922 (mp10) REVERT: B 361 PHE cc_start: 0.8090 (m-10) cc_final: 0.7590 (m-10) REVERT: B 366 MET cc_start: 0.8686 (mtm) cc_final: 0.8088 (mtm) REVERT: B 368 PHE cc_start: 0.8383 (m-80) cc_final: 0.7922 (m-80) REVERT: B 372 LYS cc_start: 0.8930 (mttt) cc_final: 0.8646 (mttt) REVERT: B 375 LEU cc_start: 0.8605 (mt) cc_final: 0.8274 (mt) REVERT: B 401 ARG cc_start: 0.6931 (ttp80) cc_final: 0.6593 (ttp80) REVERT: B 537 PHE cc_start: 0.8720 (t80) cc_final: 0.8271 (t80) REVERT: B 581 CYS cc_start: 0.5726 (t) cc_final: 0.3557 (t) REVERT: H 470 TYR cc_start: 0.8363 (t80) cc_final: 0.8011 (t80) REVERT: H 480 LYS cc_start: 0.9097 (mttp) cc_final: 0.8656 (tptp) REVERT: H 484 ILE cc_start: 0.8988 (tp) cc_final: 0.8418 (tp) REVERT: H 487 PHE cc_start: 0.9027 (m-10) cc_final: 0.8340 (m-10) REVERT: H 494 PHE cc_start: 0.8939 (m-10) cc_final: 0.8694 (m-10) REVERT: H 532 LYS cc_start: 0.9118 (mmmt) cc_final: 0.8765 (mtmm) REVERT: H 537 GLU cc_start: 0.8375 (pt0) cc_final: 0.7441 (tm-30) REVERT: H 551 LYS cc_start: 0.8220 (pptt) cc_final: 0.7801 (pttm) REVERT: F 31 ASN cc_start: 0.8337 (t0) cc_final: 0.7942 (m110) REVERT: F 39 ASN cc_start: 0.8253 (m-40) cc_final: 0.7767 (m-40) REVERT: F 41 ILE cc_start: 0.8571 (mm) cc_final: 0.8229 (mm) REVERT: F 42 GLN cc_start: 0.8590 (mt0) cc_final: 0.7573 (tp40) REVERT: F 44 ILE cc_start: 0.9011 (tt) cc_final: 0.8587 (pt) REVERT: F 45 GLN cc_start: 0.8796 (mm-40) cc_final: 0.8063 (mp10) REVERT: F 46 ARG cc_start: 0.8422 (mtt180) cc_final: 0.7738 (mtt180) REVERT: F 47 LYS cc_start: 0.8733 (mmmt) cc_final: 0.8328 (tptp) REVERT: F 53 SER cc_start: 0.8137 (p) cc_final: 0.7865 (p) REVERT: F 54 PHE cc_start: 0.7706 (m-10) cc_final: 0.7306 (m-10) REVERT: F 55 GLU cc_start: 0.8483 (mp0) cc_final: 0.8103 (mp0) REVERT: F 56 GLU cc_start: 0.8037 (pt0) cc_final: 0.7343 (pp20) REVERT: F 57 LEU cc_start: 0.8616 (mt) cc_final: 0.7478 (mt) REVERT: F 64 MET cc_start: 0.8599 (mtt) cc_final: 0.8251 (mtt) REVERT: F 68 LYS cc_start: 0.8945 (mmpt) cc_final: 0.8736 (mmtt) REVERT: F 69 HIS cc_start: 0.8616 (m90) cc_final: 0.7631 (m90) REVERT: F 72 LYS cc_start: 0.8845 (pptt) cc_final: 0.8205 (pptt) REVERT: F 77 LEU cc_start: 0.9190 (tp) cc_final: 0.8934 (tp) REVERT: F 78 ARG cc_start: 0.8928 (ttt180) cc_final: 0.8598 (ttm-80) REVERT: F 79 GLU cc_start: 0.8488 (tm-30) cc_final: 0.8197 (tm-30) REVERT: F 80 VAL cc_start: 0.9037 (t) cc_final: 0.8634 (p) REVERT: F 89 VAL cc_start: 0.7745 (m) cc_final: 0.7540 (p) REVERT: F 107 GLN cc_start: 0.7951 (tp40) cc_final: 0.6848 (tp40) REVERT: F 111 ASP cc_start: 0.8156 (m-30) cc_final: 0.6935 (m-30) REVERT: F 118 MET cc_start: 0.8600 (mmp) cc_final: 0.8304 (mmm) REVERT: F 121 ASP cc_start: 0.8418 (m-30) cc_final: 0.8177 (m-30) REVERT: F 126 MET cc_start: 0.8072 (ttp) cc_final: 0.7175 (tmm) REVERT: F 133 GLN cc_start: 0.8812 (tt0) cc_final: 0.8447 (tt0) REVERT: F 154 TYR cc_start: 0.7488 (t80) cc_final: 0.6826 (t80) REVERT: F 162 ARG cc_start: 0.8761 (ptm160) cc_final: 0.8402 (ptm160) REVERT: F 163 GLN cc_start: 0.8592 (mm-40) cc_final: 0.8348 (pt0) REVERT: F 165 LEU cc_start: 0.9139 (mt) cc_final: 0.8610 (pp) REVERT: F 171 ARG cc_start: 0.8714 (ptm160) cc_final: 0.8126 (ptm-80) REVERT: F 173 ARG cc_start: 0.8570 (mtt180) cc_final: 0.7991 (tpp-160) REVERT: F 180 ARG cc_start: 0.8525 (ptp-110) cc_final: 0.8031 (mtp180) REVERT: F 185 ASN cc_start: 0.8427 (m110) cc_final: 0.8161 (m-40) REVERT: F 189 MET cc_start: 0.8320 (ppp) cc_final: 0.8102 (ppp) REVERT: F 191 MET cc_start: 0.8395 (tpt) cc_final: 0.7832 (tpp) REVERT: F 199 SER cc_start: 0.8620 (m) cc_final: 0.8063 (p) REVERT: F 201 TYR cc_start: 0.8495 (t80) cc_final: 0.8092 (t80) REVERT: F 202 GLU cc_start: 0.7795 (mm-30) cc_final: 0.6879 (mm-30) REVERT: F 209 PHE cc_start: 0.8199 (t80) cc_final: 0.7392 (t80) REVERT: F 215 GLU cc_start: 0.8544 (pp20) cc_final: 0.8296 (pp20) REVERT: F 216 PHE cc_start: 0.8369 (t80) cc_final: 0.7794 (t80) REVERT: F 219 MET cc_start: 0.8698 (mmp) cc_final: 0.8450 (mmt) REVERT: F 224 PHE cc_start: 0.8682 (m-10) cc_final: 0.8435 (m-80) REVERT: F 235 LYS cc_start: 0.8748 (mmmt) cc_final: 0.8305 (mmtp) REVERT: F 238 GLU cc_start: 0.8286 (tp30) cc_final: 0.7312 (tp30) REVERT: F 242 ASN cc_start: 0.8576 (m-40) cc_final: 0.7693 (m-40) REVERT: F 245 ILE cc_start: 0.8219 (mt) cc_final: 0.7682 (mt) REVERT: F 246 GLU cc_start: 0.7752 (pp20) cc_final: 0.7274 (pp20) REVERT: F 249 MET cc_start: 0.8768 (mtt) cc_final: 0.8323 (mmm) REVERT: F 250 HIS cc_start: 0.8615 (m-70) cc_final: 0.7983 (m90) REVERT: F 253 ASP cc_start: 0.8390 (t0) cc_final: 0.7904 (t0) REVERT: F 264 VAL cc_start: 0.9100 (p) cc_final: 0.8894 (m) REVERT: F 265 GLU cc_start: 0.8337 (tt0) cc_final: 0.7859 (tt0) REVERT: F 269 ILE cc_start: 0.8647 (mt) cc_final: 0.8388 (mt) REVERT: F 273 MET cc_start: 0.8187 (ptm) cc_final: 0.7595 (ptm) REVERT: F 274 LYS cc_start: 0.8172 (ptpt) cc_final: 0.7887 (ptpp) REVERT: F 286 HIS cc_start: 0.8222 (t-90) cc_final: 0.7560 (t70) REVERT: F 287 MET cc_start: 0.8449 (ttp) cc_final: 0.7896 (ttp) REVERT: F 288 LEU cc_start: 0.8772 (mt) cc_final: 0.8501 (mt) REVERT: F 292 LYS cc_start: 0.8204 (pttt) cc_final: 0.7710 (mmtt) REVERT: F 295 ASP cc_start: 0.8596 (t0) cc_final: 0.7826 (t0) REVERT: F 296 LEU cc_start: 0.8544 (mt) cc_final: 0.8052 (tp) REVERT: F 299 MET cc_start: 0.9022 (mmp) cc_final: 0.8642 (mmm) REVERT: F 302 LEU cc_start: 0.9044 (mt) cc_final: 0.8681 (mt) REVERT: F 303 PHE cc_start: 0.8519 (m-10) cc_final: 0.7750 (m-10) REVERT: F 310 LEU cc_start: 0.9068 (mp) cc_final: 0.8664 (mm) REVERT: F 312 THR cc_start: 0.8827 (p) cc_final: 0.8512 (p) REVERT: F 313 MET cc_start: 0.8959 (ptt) cc_final: 0.8648 (ptt) REVERT: F 314 CYS cc_start: 0.8609 (p) cc_final: 0.8309 (p) REVERT: F 320 TYR cc_start: 0.8598 (t80) cc_final: 0.8382 (t80) REVERT: F 340 ASP cc_start: 0.8441 (m-30) cc_final: 0.8218 (m-30) REVERT: F 342 ILE cc_start: 0.9380 (tt) cc_final: 0.9100 (pt) REVERT: F 351 ARG cc_start: 0.8634 (ptm-80) cc_final: 0.7869 (ppt170) REVERT: F 354 ARG cc_start: 0.8773 (ptp-170) cc_final: 0.8237 (ptt-90) REVERT: F 361 ASN cc_start: 0.8478 (m-40) cc_final: 0.7727 (p0) REVERT: F 363 ASP cc_start: 0.8725 (t70) cc_final: 0.7413 (t70) REVERT: F 364 ARG cc_start: 0.8798 (tmm160) cc_final: 0.8568 (tmm160) REVERT: F 366 PHE cc_start: 0.8836 (m-80) cc_final: 0.7874 (m-80) REVERT: F 367 LYS cc_start: 0.9350 (ttpp) cc_final: 0.8992 (ptpt) REVERT: F 374 PHE cc_start: 0.8323 (m-10) cc_final: 0.8066 (m-80) REVERT: F 376 TYR cc_start: 0.7742 (t80) cc_final: 0.7398 (t80) REVERT: F 383 ARG cc_start: 0.8224 (ptp90) cc_final: 0.7837 (mtm-85) REVERT: F 387 TYR cc_start: 0.8748 (m-10) cc_final: 0.8470 (m-10) REVERT: F 409 GLU cc_start: 0.8287 (tm-30) cc_final: 0.7718 (tm-30) REVERT: F 412 LEU cc_start: 0.9063 (mt) cc_final: 0.8725 (mt) REVERT: F 413 ASP cc_start: 0.8492 (m-30) cc_final: 0.7655 (m-30) REVERT: F 416 MET cc_start: 0.8033 (ppp) cc_final: 0.7749 (ppp) REVERT: F 420 ARG cc_start: 0.8049 (ttm110) cc_final: 0.7777 (ttm110) REVERT: F 429 GLU cc_start: 0.8267 (pp20) cc_final: 0.8054 (pp20) REVERT: F 433 LYS cc_start: 0.9014 (pttt) cc_final: 0.8760 (pttm) REVERT: F 450 SER cc_start: 0.8752 (t) cc_final: 0.8261 (p) REVERT: F 454 MET cc_start: 0.8853 (ptt) cc_final: 0.8520 (ptp) REVERT: F 455 ILE cc_start: 0.9341 (mt) cc_final: 0.8556 (pt) REVERT: F 459 LYS cc_start: 0.8577 (mtpt) cc_final: 0.8254 (mttt) REVERT: F 484 MET cc_start: 0.7780 (ttt) cc_final: 0.7351 (tpt) REVERT: F 539 TYR cc_start: 0.6763 (t80) cc_final: 0.6025 (t80) REVERT: F 624 GLU cc_start: 0.8374 (tm-30) cc_final: 0.8105 (tm-30) REVERT: F 690 GLU cc_start: 0.8704 (tm-30) cc_final: 0.8456 (pp20) REVERT: F 699 ARG cc_start: 0.8853 (ttm110) cc_final: 0.8264 (mmm-85) REVERT: F 702 GLU cc_start: 0.8898 (mt-10) cc_final: 0.8495 (mt-10) REVERT: F 711 MET cc_start: 0.2052 (mmm) cc_final: 0.1041 (mmm) REVERT: F 725 GLU cc_start: 0.8692 (tp30) cc_final: 0.8272 (tp30) REVERT: F 729 GLN cc_start: 0.8520 (mm110) cc_final: 0.8280 (mm110) REVERT: D 25 LYS cc_start: 0.8338 (tptp) cc_final: 0.8027 (mmtm) outliers start: 1 outliers final: 0 residues processed: 941 average time/residue: 0.2164 time to fit residues: 309.6002 Evaluate side-chains 870 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 870 time to evaluate : 1.066 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 80 optimal weight: 1.9990 chunk 311 optimal weight: 5.9990 chunk 132 optimal weight: 0.9990 chunk 281 optimal weight: 0.6980 chunk 318 optimal weight: 3.9990 chunk 172 optimal weight: 2.9990 chunk 299 optimal weight: 1.9990 chunk 177 optimal weight: 0.9980 chunk 230 optimal weight: 0.0970 chunk 218 optimal weight: 3.9990 chunk 300 optimal weight: 0.7980 overall best weight: 0.7180 ------------------------------------------------------------------------------- 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 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 306 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 407 HIS ** G 435 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 133 GLN C 362 ASN C 434 GLN ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 593 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 657 HIS ** B 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 278 ASN B 316 ASN H 410 ASN F 42 GLN ** F 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 228 ASN ** F 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 593 GLN ** 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: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4438 r_free = 0.4438 target = 0.181564 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3970 r_free = 0.3970 target = 0.142462 restraints weight = 76232.820| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.4033 r_free = 0.4033 target = 0.147363 restraints weight = 43038.299| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.4076 r_free = 0.4076 target = 0.150834 restraints weight = 28019.274| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.4106 r_free = 0.4106 target = 0.153273 restraints weight = 19858.339| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 34)----------------| | r_work = 0.4124 r_free = 0.4124 target = 0.154803 restraints weight = 15119.480| |-----------------------------------------------------------------------------| r_work (final): 0.4110 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6560 moved from start: 0.5914 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 29233 Z= 0.161 Angle : 0.675 10.884 39417 Z= 0.358 Chirality : 0.045 0.347 4306 Planarity : 0.004 0.060 5063 Dihedral : 4.783 81.975 3863 Min Nonbonded Distance : 2.327 Molprobity Statistics. All-atom Clashscore : 16.17 Ramachandran Plot: Outliers : 0.32 % Allowed : 8.72 % Favored : 90.96 % Rotamer: Outliers : 0.06 % Allowed : 1.14 % Favored : 98.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.22 (0.14), residues: 3475 helix: 0.50 (0.13), residues: 1637 sheet: -0.61 (0.28), residues: 357 loop : -2.43 (0.15), residues: 1481 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.000 ARG B 119 TYR 0.028 0.002 TYR A 88 PHE 0.026 0.001 PHE C 360 TRP 0.034 0.002 TRP A 201 HIS 0.016 0.001 HIS F 490 Details of bonding type rmsd covalent geometry : bond 0.00322 (29211) covalent geometry : angle 0.67478 (39405) hydrogen bonds : bond 0.03826 ( 1434) hydrogen bonds : angle 4.83817 ( 4152) metal coordination : bond 0.00431 ( 22) metal coordination : angle 1.17372 ( 12) *********************** 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 935 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 933 time to evaluate : 1.065 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: A 20 GLN cc_start: 0.8640 (tp40) cc_final: 0.8035 (tp-100) REVERT: A 22 LYS cc_start: 0.8485 (tppt) cc_final: 0.7968 (tppt) REVERT: A 24 PHE cc_start: 0.8142 (m-10) cc_final: 0.7779 (m-80) REVERT: A 33 ILE cc_start: 0.8265 (tp) cc_final: 0.7960 (tp) REVERT: A 36 ILE cc_start: 0.7995 (pt) cc_final: 0.7742 (tp) REVERT: A 47 MET cc_start: 0.7743 (mmp) cc_final: 0.7516 (mmp) REVERT: A 57 ARG cc_start: 0.8230 (ttt180) cc_final: 0.7959 (ttp80) REVERT: A 69 GLN cc_start: 0.8456 (pt0) cc_final: 0.8159 (pt0) REVERT: A 74 LEU cc_start: 0.8700 (mt) cc_final: 0.7820 (pt) REVERT: A 83 GLN cc_start: 0.8613 (tp40) cc_final: 0.8185 (tp-100) REVERT: A 85 ILE cc_start: 0.8843 (mm) cc_final: 0.8611 (mm) REVERT: A 91 THR cc_start: 0.7961 (p) cc_final: 0.7706 (t) REVERT: A 96 MET cc_start: 0.7634 (pmm) cc_final: 0.7381 (pmm) REVERT: A 102 GLU cc_start: 0.8162 (pm20) cc_final: 0.7878 (pm20) REVERT: A 105 TYR cc_start: 0.8173 (t80) cc_final: 0.7371 (t80) REVERT: A 112 GLN cc_start: 0.7313 (mp10) cc_final: 0.6683 (mp-120) REVERT: A 114 GLU cc_start: 0.7550 (mm-30) cc_final: 0.7147 (mm-30) REVERT: A 117 LEU cc_start: 0.8651 (mt) cc_final: 0.8231 (tt) REVERT: A 118 GLN cc_start: 0.8541 (pp30) cc_final: 0.7795 (pp30) REVERT: A 119 ARG cc_start: 0.8651 (mtt180) cc_final: 0.7603 (tpp80) REVERT: A 120 CYS cc_start: 0.8613 (m) cc_final: 0.8170 (p) REVERT: A 127 LYS cc_start: 0.9006 (mmpt) cc_final: 0.8661 (mmpt) REVERT: A 131 GLU cc_start: 0.8142 (pm20) cc_final: 0.7926 (pm20) REVERT: A 133 CYS cc_start: 0.8386 (p) cc_final: 0.7666 (t) REVERT: A 134 VAL cc_start: 0.8534 (t) cc_final: 0.8197 (p) REVERT: A 139 PHE cc_start: 0.8329 (t80) cc_final: 0.7791 (t80) REVERT: A 141 ASP cc_start: 0.8692 (t0) cc_final: 0.8198 (t0) REVERT: A 149 LYS cc_start: 0.8397 (tmmt) cc_final: 0.7856 (mttp) REVERT: A 155 MET cc_start: 0.8146 (tpp) cc_final: 0.7553 (tpp) REVERT: A 157 GLU cc_start: 0.8123 (mm-30) cc_final: 0.7866 (mt-10) REVERT: A 159 LYS cc_start: 0.9163 (mttt) cc_final: 0.8703 (mttt) REVERT: A 160 PHE cc_start: 0.8505 (t80) cc_final: 0.7902 (t80) REVERT: A 169 PHE cc_start: 0.8606 (t80) cc_final: 0.8273 (t80) REVERT: A 173 SER cc_start: 0.8500 (t) cc_final: 0.8107 (p) REVERT: A 176 LEU cc_start: 0.9113 (mt) cc_final: 0.8775 (mt) REVERT: A 181 LEU cc_start: 0.9102 (mt) cc_final: 0.8789 (mt) REVERT: A 189 GLU cc_start: 0.7960 (mp0) cc_final: 0.7684 (mp0) REVERT: A 190 LYS cc_start: 0.7990 (pttp) cc_final: 0.7742 (pttm) REVERT: A 195 ARG cc_start: 0.8671 (tpm170) cc_final: 0.8247 (tpm170) REVERT: A 199 MET cc_start: 0.8894 (mpp) cc_final: 0.8519 (mpp) REVERT: A 211 GLN cc_start: 0.8354 (pm20) cc_final: 0.8008 (pm20) REVERT: A 212 TYR cc_start: 0.8227 (m-10) cc_final: 0.7718 (m-10) REVERT: A 219 GLN cc_start: 0.8697 (mm-40) cc_final: 0.8296 (tp-100) REVERT: A 265 LYS cc_start: 0.8650 (tmmt) cc_final: 0.8151 (ptmm) REVERT: A 294 LYS cc_start: 0.8388 (mmtt) cc_final: 0.7915 (tptt) REVERT: A 296 TYR cc_start: 0.7685 (m-80) cc_final: 0.6616 (m-80) REVERT: A 298 LEU cc_start: 0.8673 (mt) cc_final: 0.8422 (mt) REVERT: A 350 PHE cc_start: 0.8053 (t80) cc_final: 0.7459 (t80) REVERT: A 363 LYS cc_start: 0.9142 (mmtt) cc_final: 0.8677 (mptt) REVERT: A 408 GLU cc_start: 0.7770 (pm20) cc_final: 0.7319 (pm20) REVERT: A 430 CYS cc_start: 0.8099 (m) cc_final: 0.7779 (m) REVERT: A 443 PHE cc_start: 0.8018 (t80) cc_final: 0.7634 (t80) REVERT: A 573 TRP cc_start: 0.6876 (p90) cc_final: 0.5021 (p90) REVERT: A 581 CYS cc_start: 0.6455 (t) cc_final: 0.4303 (t) REVERT: A 585 LYS cc_start: 0.7922 (tptm) cc_final: 0.7530 (tptp) REVERT: A 586 LEU cc_start: 0.8629 (mt) cc_final: 0.8272 (mt) REVERT: A 587 TYR cc_start: 0.7512 (m-10) cc_final: 0.6979 (m-80) REVERT: G 340 ARG cc_start: 0.3961 (pmt170) cc_final: 0.2839 (mtp85) REVERT: G 403 GLU cc_start: 0.6336 (tp30) cc_final: 0.5711 (mm-30) REVERT: G 479 MET cc_start: 0.7923 (tpp) cc_final: 0.7286 (tpp) REVERT: G 487 PHE cc_start: 0.8980 (m-80) cc_final: 0.8476 (m-80) REVERT: G 489 GLU cc_start: 0.8658 (tm-30) cc_final: 0.8403 (tm-30) REVERT: G 494 PHE cc_start: 0.8647 (m-10) cc_final: 0.8361 (m-10) REVERT: G 525 MET cc_start: 0.7887 (mmm) cc_final: 0.7281 (mmm) REVERT: G 531 LEU cc_start: 0.8789 (mt) cc_final: 0.8582 (mt) REVERT: G 532 LYS cc_start: 0.8917 (mmmt) cc_final: 0.8447 (mmmt) REVERT: G 546 GLU cc_start: 0.8057 (mm-30) cc_final: 0.7373 (mt-10) REVERT: C 26 ASP cc_start: 0.8686 (t0) cc_final: 0.8277 (t0) REVERT: C 38 LYS cc_start: 0.8893 (mtmt) cc_final: 0.8374 (tptt) REVERT: C 39 ASN cc_start: 0.8936 (m-40) cc_final: 0.8215 (t0) REVERT: C 45 GLN cc_start: 0.8809 (mt0) cc_final: 0.8152 (mt0) REVERT: C 47 LYS cc_start: 0.8775 (mppt) cc_final: 0.8538 (mmtt) REVERT: C 48 ASN cc_start: 0.8364 (t0) cc_final: 0.8066 (t0) REVERT: C 55 GLU cc_start: 0.8509 (mp0) cc_final: 0.7620 (pm20) REVERT: C 58 TYR cc_start: 0.8508 (t80) cc_final: 0.7911 (t80) REVERT: C 59 ARG cc_start: 0.8394 (ttp80) cc_final: 0.8072 (ttp-170) REVERT: C 60 ASN cc_start: 0.8525 (m-40) cc_final: 0.8279 (m110) REVERT: C 62 TYR cc_start: 0.8643 (t80) cc_final: 0.8141 (t80) REVERT: C 64 MET cc_start: 0.8553 (mtp) cc_final: 0.7861 (mtp) REVERT: C 71 GLU cc_start: 0.8375 (pm20) cc_final: 0.7995 (pm20) REVERT: C 72 LYS cc_start: 0.9122 (ptpp) cc_final: 0.8538 (ptpt) REVERT: C 73 LEU cc_start: 0.8750 (tp) cc_final: 0.8515 (tp) REVERT: C 78 ARG cc_start: 0.8983 (ttm110) cc_final: 0.8536 (ttp80) REVERT: C 83 GLU cc_start: 0.8200 (tm-30) cc_final: 0.7888 (tp30) REVERT: C 88 LYS cc_start: 0.8942 (mptt) cc_final: 0.8641 (mmmt) REVERT: C 100 ASN cc_start: 0.8521 (m110) cc_final: 0.7948 (m110) REVERT: C 101 PHE cc_start: 0.8409 (t80) cc_final: 0.8111 (t80) REVERT: C 111 ASP cc_start: 0.8898 (m-30) cc_final: 0.8618 (m-30) REVERT: C 113 GLN cc_start: 0.8707 (tt0) cc_final: 0.8361 (tt0) REVERT: C 116 MET cc_start: 0.7591 (ptm) cc_final: 0.6822 (ptm) REVERT: C 124 MET cc_start: 0.7340 (ppp) cc_final: 0.6658 (ppp) REVERT: C 125 TYR cc_start: 0.7643 (t80) cc_final: 0.7220 (t80) REVERT: C 128 ARG cc_start: 0.8585 (mmt90) cc_final: 0.7404 (mmt90) REVERT: C 133 GLN cc_start: 0.8713 (pt0) cc_final: 0.8459 (pt0) REVERT: C 149 ASP cc_start: 0.8697 (m-30) cc_final: 0.8281 (m-30) REVERT: C 150 GLN cc_start: 0.8279 (tm-30) cc_final: 0.7512 (tm-30) REVERT: C 151 VAL cc_start: 0.8722 (t) cc_final: 0.8181 (t) REVERT: C 153 ARG cc_start: 0.8255 (mmm160) cc_final: 0.7901 (mmm160) REVERT: C 154 TYR cc_start: 0.8280 (t80) cc_final: 0.7745 (t80) REVERT: C 158 ARG cc_start: 0.8608 (tpt-90) cc_final: 0.7950 (tpt-90) REVERT: C 159 ASP cc_start: 0.8381 (p0) cc_final: 0.7970 (p0) REVERT: C 162 ARG cc_start: 0.9064 (ptm160) cc_final: 0.8280 (ttp80) REVERT: C 163 GLN cc_start: 0.9019 (mm-40) cc_final: 0.8289 (tp40) REVERT: C 165 LEU cc_start: 0.9249 (mt) cc_final: 0.9008 (pp) REVERT: C 167 ASP cc_start: 0.8392 (t70) cc_final: 0.8146 (t70) REVERT: C 168 MET cc_start: 0.8907 (ptp) cc_final: 0.8524 (ptp) REVERT: C 172 GLU cc_start: 0.8450 (mm-30) cc_final: 0.8097 (tp30) REVERT: C 184 ARG cc_start: 0.8507 (ptt-90) cc_final: 0.8238 (ptm-80) REVERT: C 185 ASN cc_start: 0.8287 (t0) cc_final: 0.7779 (t0) REVERT: C 188 GLN cc_start: 0.8423 (pt0) cc_final: 0.7842 (pp30) REVERT: C 191 MET cc_start: 0.8379 (ppp) cc_final: 0.7902 (ppp) REVERT: C 198 ARG cc_start: 0.7937 (ptm160) cc_final: 0.5885 (ptm160) REVERT: C 202 GLU cc_start: 0.8552 (mm-30) cc_final: 0.7706 (mm-30) REVERT: C 203 GLU cc_start: 0.8001 (pp20) cc_final: 0.7718 (pp20) REVERT: C 205 PHE cc_start: 0.8424 (t80) cc_final: 0.8220 (t80) REVERT: C 206 GLU cc_start: 0.8679 (mm-30) cc_final: 0.7355 (mp0) REVERT: C 209 PHE cc_start: 0.8883 (t80) cc_final: 0.8536 (t80) REVERT: C 212 MET cc_start: 0.8607 (ppp) cc_final: 0.8386 (ppp) REVERT: C 216 PHE cc_start: 0.8771 (t80) cc_final: 0.8502 (t80) REVERT: C 217 PHE cc_start: 0.8742 (m-10) cc_final: 0.7590 (m-10) REVERT: C 219 MET cc_start: 0.8592 (mmp) cc_final: 0.8231 (mmp) REVERT: C 220 GLU cc_start: 0.8886 (pt0) cc_final: 0.8104 (pp20) REVERT: C 224 PHE cc_start: 0.8248 (m-10) cc_final: 0.7726 (m-10) REVERT: C 238 GLU cc_start: 0.8853 (tp30) cc_final: 0.8558 (tp30) REVERT: C 241 ILE cc_start: 0.9095 (mt) cc_final: 0.8824 (mt) REVERT: C 243 GLU cc_start: 0.8627 (mt-10) cc_final: 0.8065 (mt-10) REVERT: C 244 GLU cc_start: 0.8812 (mm-30) cc_final: 0.8292 (tp30) REVERT: C 246 GLU cc_start: 0.8756 (tm-30) cc_final: 0.7964 (tm-30) REVERT: C 250 HIS cc_start: 0.8903 (m90) cc_final: 0.8500 (m90) REVERT: C 253 ASP cc_start: 0.9050 (t70) cc_final: 0.8751 (t70) REVERT: C 254 LYS cc_start: 0.8743 (tptp) cc_final: 0.8293 (tptp) REVERT: C 255 SER cc_start: 0.8829 (m) cc_final: 0.7780 (p) REVERT: C 258 GLU cc_start: 0.8723 (mp0) cc_final: 0.7908 (mp0) REVERT: C 260 ILE cc_start: 0.8696 (mm) cc_final: 0.8322 (tp) REVERT: C 262 LYS cc_start: 0.8817 (tmtt) cc_final: 0.8574 (mttt) REVERT: C 267 GLU cc_start: 0.7750 (tp30) cc_final: 0.7088 (tp30) REVERT: C 271 LYS cc_start: 0.8929 (tmtt) cc_final: 0.8648 (tmtt) REVERT: C 272 HIS cc_start: 0.8876 (m-70) cc_final: 0.8275 (m-70) REVERT: C 274 LYS cc_start: 0.8966 (tptt) cc_final: 0.8350 (tptt) REVERT: C 289 LYS cc_start: 0.9346 (ptpt) cc_final: 0.9127 (pttm) REVERT: C 295 ASP cc_start: 0.8382 (t0) cc_final: 0.7649 (t0) REVERT: C 299 MET cc_start: 0.9259 (mmp) cc_final: 0.8707 (mmm) REVERT: C 301 LYS cc_start: 0.8827 (pttm) cc_final: 0.8435 (pptt) REVERT: C 308 ASN cc_start: 0.7677 (t0) cc_final: 0.7158 (t0) REVERT: C 311 LYS cc_start: 0.8956 (mptt) cc_final: 0.8613 (pttm) REVERT: C 313 MET cc_start: 0.8710 (ptm) cc_final: 0.8186 (tmm) REVERT: C 317 MET cc_start: 0.8748 (ppp) cc_final: 0.8396 (ppp) REVERT: C 321 LEU cc_start: 0.8602 (tp) cc_final: 0.8018 (tp) REVERT: C 322 ARG cc_start: 0.8442 (mtm180) cc_final: 0.8218 (ptt-90) REVERT: C 340 ASP cc_start: 0.8360 (m-30) cc_final: 0.7545 (m-30) REVERT: C 343 GLN cc_start: 0.8713 (mt0) cc_final: 0.8329 (mt0) REVERT: C 347 ASP cc_start: 0.8844 (m-30) cc_final: 0.8269 (m-30) REVERT: C 349 LYS cc_start: 0.9497 (pptt) cc_final: 0.9213 (pptt) REVERT: C 351 ARG cc_start: 0.9031 (ptm-80) cc_final: 0.7945 (ptt-90) REVERT: C 354 ARG cc_start: 0.9142 (ptt90) cc_final: 0.8409 (ptt-90) REVERT: C 355 PHE cc_start: 0.9179 (m-10) cc_final: 0.8741 (m-10) REVERT: C 361 ASN cc_start: 0.8727 (m-40) cc_final: 0.8237 (p0) REVERT: C 365 LEU cc_start: 0.9278 (tp) cc_final: 0.8930 (tp) REVERT: C 370 ILE cc_start: 0.9287 (pt) cc_final: 0.8691 (pt) REVERT: C 373 ASP cc_start: 0.8022 (t70) cc_final: 0.7750 (t0) REVERT: C 374 PHE cc_start: 0.8654 (m-10) cc_final: 0.8248 (m-80) REVERT: C 391 PHE cc_start: 0.8655 (t80) cc_final: 0.8195 (t80) REVERT: C 413 ASP cc_start: 0.8270 (m-30) cc_final: 0.7370 (m-30) REVERT: C 414 LYS cc_start: 0.8554 (mmtt) cc_final: 0.8251 (ptpp) REVERT: C 416 MET cc_start: 0.8224 (ppp) cc_final: 0.7762 (ppp) REVERT: C 420 ARG cc_start: 0.8591 (tpp80) cc_final: 0.8130 (mmm-85) REVERT: C 434 GLN cc_start: 0.8655 (mt0) cc_final: 0.8234 (mt0) REVERT: C 450 SER cc_start: 0.7724 (t) cc_final: 0.7362 (p) REVERT: C 484 MET cc_start: 0.6277 (ttt) cc_final: 0.5833 (ttt) REVERT: C 489 GLN cc_start: 0.8291 (pt0) cc_final: 0.7953 (pp30) REVERT: C 529 ARG cc_start: 0.8986 (tpp-160) cc_final: 0.8433 (tpp-160) REVERT: C 532 PHE cc_start: 0.8712 (t80) cc_final: 0.7462 (t80) REVERT: C 536 ARG cc_start: 0.8792 (ttt180) cc_final: 0.8461 (mtm-85) REVERT: C 599 MET cc_start: 0.7400 (mpp) cc_final: 0.7080 (mpp) REVERT: C 603 MET cc_start: 0.8620 (mmp) cc_final: 0.7981 (ptm) REVERT: C 625 ARG cc_start: 0.8418 (mtp180) cc_final: 0.8207 (tpt90) REVERT: C 632 GLN cc_start: 0.7607 (tm-30) cc_final: 0.7287 (tm-30) REVERT: C 688 ARG cc_start: 0.9244 (mmm160) cc_final: 0.8993 (mmm160) REVERT: C 694 LYS cc_start: 0.9195 (ptpt) cc_final: 0.8898 (pttm) REVERT: C 734 PHE cc_start: 0.8115 (p90) cc_final: 0.6983 (p90) REVERT: B 12 GLU cc_start: 0.8109 (mp0) cc_final: 0.7838 (mp0) REVERT: B 13 TYR cc_start: 0.8422 (t80) cc_final: 0.8132 (t80) REVERT: B 19 GLU cc_start: 0.8425 (tm-30) cc_final: 0.8109 (pp20) REVERT: B 20 GLN cc_start: 0.8915 (tp40) cc_final: 0.8488 (tp-100) REVERT: B 22 LYS cc_start: 0.8532 (tppt) cc_final: 0.7757 (tppt) REVERT: B 26 GLU cc_start: 0.8288 (mt-10) cc_final: 0.8007 (mt-10) REVERT: B 28 GLN cc_start: 0.8615 (tm-30) cc_final: 0.8367 (tm-30) REVERT: B 42 PHE cc_start: 0.7718 (m-80) cc_final: 0.7362 (m-80) REVERT: B 45 HIS cc_start: 0.6740 (m170) cc_final: 0.6176 (m-70) REVERT: B 49 LEU cc_start: 0.7948 (mt) cc_final: 0.7206 (mt) REVERT: B 52 CYS cc_start: 0.8130 (t) cc_final: 0.7679 (p) REVERT: B 73 HIS cc_start: 0.7658 (m-70) cc_final: 0.7379 (m-70) REVERT: B 74 LEU cc_start: 0.8749 (mp) cc_final: 0.8368 (mm) REVERT: B 75 ARG cc_start: 0.8354 (mmt90) cc_final: 0.8009 (mmt90) REVERT: B 83 GLN cc_start: 0.8473 (tp40) cc_final: 0.7909 (tp40) REVERT: B 96 MET cc_start: 0.7490 (pmm) cc_final: 0.6939 (pmm) REVERT: B 103 GLN cc_start: 0.8223 (tp40) cc_final: 0.7774 (tp40) REVERT: B 104 LEU cc_start: 0.8706 (tp) cc_final: 0.8347 (tp) REVERT: B 106 GLU cc_start: 0.8002 (tt0) cc_final: 0.7556 (tt0) REVERT: B 107 THR cc_start: 0.8829 (m) cc_final: 0.8539 (p) REVERT: B 115 ASP cc_start: 0.8141 (m-30) cc_final: 0.7826 (m-30) REVERT: B 120 CYS cc_start: 0.8378 (m) cc_final: 0.7943 (m) REVERT: B 124 LEU cc_start: 0.8023 (mt) cc_final: 0.7704 (mt) REVERT: B 127 LYS cc_start: 0.9017 (mmtt) cc_final: 0.8718 (mmtt) REVERT: B 135 ARG cc_start: 0.8251 (ttp-110) cc_final: 0.7960 (ttp80) REVERT: B 141 ASP cc_start: 0.8647 (t70) cc_final: 0.8371 (t0) REVERT: B 146 GLU cc_start: 0.7719 (pm20) cc_final: 0.6485 (pm20) REVERT: B 147 GLU cc_start: 0.7978 (tm-30) cc_final: 0.7748 (tm-30) REVERT: B 149 LYS cc_start: 0.8593 (tttt) cc_final: 0.7926 (tttt) REVERT: B 150 GLN cc_start: 0.8677 (mm110) cc_final: 0.8405 (mm-40) REVERT: B 153 LYS cc_start: 0.8955 (tttt) cc_final: 0.8368 (tptt) REVERT: B 155 MET cc_start: 0.8339 (tpp) cc_final: 0.7868 (tpp) REVERT: B 158 HIS cc_start: 0.8163 (t-90) cc_final: 0.7940 (t-90) REVERT: B 166 GLN cc_start: 0.8031 (mp10) cc_final: 0.7659 (mp10) REVERT: B 169 PHE cc_start: 0.8825 (t80) cc_final: 0.8295 (t80) REVERT: B 170 MET cc_start: 0.8287 (mpp) cc_final: 0.7970 (mpp) REVERT: B 171 GLN cc_start: 0.8896 (pt0) cc_final: 0.8609 (pp30) REVERT: B 174 HIS cc_start: 0.8734 (t-90) cc_final: 0.8521 (t-90) REVERT: B 180 ILE cc_start: 0.8577 (mm) cc_final: 0.8292 (mm) REVERT: B 184 ASP cc_start: 0.7777 (m-30) cc_final: 0.7481 (m-30) REVERT: B 191 GLU cc_start: 0.6934 (pp20) cc_final: 0.5968 (pp20) REVERT: B 195 ARG cc_start: 0.8742 (ttp-170) cc_final: 0.8364 (ttp-170) REVERT: B 212 TYR cc_start: 0.8019 (m-10) cc_final: 0.7759 (m-80) REVERT: B 256 PHE cc_start: 0.7228 (t80) cc_final: 0.6650 (t80) REVERT: B 260 ARG cc_start: 0.4688 (mpt180) cc_final: 0.3265 (mmt-90) REVERT: B 265 LYS cc_start: 0.7879 (mmmm) cc_final: 0.7470 (mmmt) REVERT: B 291 GLN cc_start: 0.8660 (mp10) cc_final: 0.8289 (mp10) REVERT: B 296 TYR cc_start: 0.8511 (m-80) cc_final: 0.7232 (m-80) REVERT: B 306 HIS cc_start: 0.8464 (m90) cc_final: 0.8139 (m90) REVERT: B 352 TRP cc_start: 0.8633 (t60) cc_final: 0.7998 (t60) REVERT: B 353 PHE cc_start: 0.8711 (t80) cc_final: 0.7997 (t80) REVERT: B 357 GLN cc_start: 0.8119 (mp10) cc_final: 0.7871 (mp10) REVERT: B 361 PHE cc_start: 0.8079 (m-10) cc_final: 0.7584 (m-10) REVERT: B 366 MET cc_start: 0.8706 (mtm) cc_final: 0.8130 (mtm) REVERT: B 368 PHE cc_start: 0.8366 (m-80) cc_final: 0.7921 (m-80) REVERT: B 372 LYS cc_start: 0.8975 (mttt) cc_final: 0.8706 (mttt) REVERT: B 375 LEU cc_start: 0.8472 (mt) cc_final: 0.8079 (mt) REVERT: B 408 GLU cc_start: 0.7702 (pm20) cc_final: 0.6967 (pm20) REVERT: B 434 MET cc_start: 0.6223 (mtm) cc_final: 0.5874 (mtm) REVERT: B 537 PHE cc_start: 0.8711 (t80) cc_final: 0.8371 (t80) REVERT: H 470 TYR cc_start: 0.8342 (t80) cc_final: 0.8000 (t80) REVERT: H 480 LYS cc_start: 0.9113 (mttp) cc_final: 0.8673 (tptp) REVERT: H 484 ILE cc_start: 0.8968 (tp) cc_final: 0.8429 (tp) REVERT: H 487 PHE cc_start: 0.9008 (m-10) cc_final: 0.8320 (m-10) REVERT: H 490 THR cc_start: 0.8482 (p) cc_final: 0.8117 (p) REVERT: H 494 PHE cc_start: 0.8899 (m-10) cc_final: 0.8526 (m-10) REVERT: H 496 GLU cc_start: 0.7931 (tm-30) cc_final: 0.7639 (tm-30) REVERT: H 532 LYS cc_start: 0.9095 (mmmt) cc_final: 0.8738 (mtmm) REVERT: H 537 GLU cc_start: 0.8398 (pt0) cc_final: 0.7344 (tm-30) REVERT: H 549 LEU cc_start: 0.8833 (mt) cc_final: 0.8619 (mt) REVERT: F 31 ASN cc_start: 0.8339 (t0) cc_final: 0.7944 (m110) REVERT: F 38 LYS cc_start: 0.8311 (tptt) cc_final: 0.8056 (tptp) REVERT: F 39 ASN cc_start: 0.8259 (m-40) cc_final: 0.7882 (m-40) REVERT: F 41 ILE cc_start: 0.8510 (mm) cc_final: 0.8239 (mm) REVERT: F 43 GLU cc_start: 0.8076 (tp30) cc_final: 0.7206 (tp30) REVERT: F 44 ILE cc_start: 0.8972 (tt) cc_final: 0.8603 (pt) REVERT: F 45 GLN cc_start: 0.8773 (mm-40) cc_final: 0.8015 (mp10) REVERT: F 46 ARG cc_start: 0.8442 (mtt180) cc_final: 0.7846 (mtt90) REVERT: F 47 LYS cc_start: 0.8617 (mmmt) cc_final: 0.8295 (tptp) REVERT: F 53 SER cc_start: 0.8131 (p) cc_final: 0.7706 (p) REVERT: F 54 PHE cc_start: 0.7698 (m-10) cc_final: 0.7349 (m-10) REVERT: F 55 GLU cc_start: 0.8492 (mp0) cc_final: 0.7829 (mp0) REVERT: F 56 GLU cc_start: 0.8102 (pt0) cc_final: 0.7361 (pp20) REVERT: F 57 LEU cc_start: 0.8662 (mt) cc_final: 0.7543 (mt) REVERT: F 59 ARG cc_start: 0.8557 (mtp180) cc_final: 0.7901 (mmm-85) REVERT: F 64 MET cc_start: 0.8564 (mtt) cc_final: 0.7567 (mtt) REVERT: F 68 LYS cc_start: 0.8936 (mmpt) cc_final: 0.8722 (mmtt) REVERT: F 69 HIS cc_start: 0.8696 (m90) cc_final: 0.7637 (m90) REVERT: F 72 LYS cc_start: 0.9010 (pptt) cc_final: 0.8177 (pptt) REVERT: F 77 LEU cc_start: 0.9154 (tp) cc_final: 0.8907 (tp) REVERT: F 78 ARG cc_start: 0.8921 (ttt180) cc_final: 0.8621 (ttm-80) REVERT: F 79 GLU cc_start: 0.8564 (tm-30) cc_final: 0.8202 (tm-30) REVERT: F 80 VAL cc_start: 0.8857 (t) cc_final: 0.8650 (p) REVERT: F 89 VAL cc_start: 0.7789 (m) cc_final: 0.7573 (p) REVERT: F 101 PHE cc_start: 0.8366 (t80) cc_final: 0.8110 (t80) REVERT: F 107 GLN cc_start: 0.7990 (tp40) cc_final: 0.6773 (tp40) REVERT: F 111 ASP cc_start: 0.8137 (m-30) cc_final: 0.6958 (m-30) REVERT: F 113 GLN cc_start: 0.8561 (tt0) cc_final: 0.8177 (tt0) REVERT: F 116 MET cc_start: 0.7960 (mtp) cc_final: 0.7432 (mmm) REVERT: F 118 MET cc_start: 0.8535 (mmp) cc_final: 0.8269 (mmm) REVERT: F 121 ASP cc_start: 0.8410 (m-30) cc_final: 0.8110 (m-30) REVERT: F 126 MET cc_start: 0.8132 (ttp) cc_final: 0.7241 (tmm) REVERT: F 133 GLN cc_start: 0.8796 (tt0) cc_final: 0.8438 (tt0) REVERT: F 140 TYR cc_start: 0.8854 (t80) cc_final: 0.8529 (t80) REVERT: F 141 ASN cc_start: 0.8051 (m-40) cc_final: 0.7565 (m110) REVERT: F 145 ILE cc_start: 0.7734 (tt) cc_final: 0.7340 (tt) REVERT: F 149 ASP cc_start: 0.7533 (m-30) cc_final: 0.7302 (m-30) REVERT: F 154 TYR cc_start: 0.7450 (t80) cc_final: 0.6756 (t80) REVERT: F 162 ARG cc_start: 0.8686 (ptm160) cc_final: 0.8333 (ptm160) REVERT: F 163 GLN cc_start: 0.8584 (mm-40) cc_final: 0.8348 (pp30) REVERT: F 165 LEU cc_start: 0.9088 (mt) cc_final: 0.8585 (pp) REVERT: F 171 ARG cc_start: 0.8737 (ptm160) cc_final: 0.8120 (ptm-80) REVERT: F 180 ARG cc_start: 0.8526 (ptp-110) cc_final: 0.7993 (mtp180) REVERT: F 185 ASN cc_start: 0.8463 (m110) cc_final: 0.8184 (m-40) REVERT: F 189 MET cc_start: 0.8310 (ppp) cc_final: 0.8101 (ppp) REVERT: F 191 MET cc_start: 0.8421 (tpt) cc_final: 0.7905 (tpp) REVERT: F 199 SER cc_start: 0.8608 (m) cc_final: 0.8006 (p) REVERT: F 201 TYR cc_start: 0.8479 (t80) cc_final: 0.8070 (t80) REVERT: F 202 GLU cc_start: 0.7726 (mm-30) cc_final: 0.6803 (mm-30) REVERT: F 203 GLU cc_start: 0.7744 (pp20) cc_final: 0.7284 (pp20) REVERT: F 204 ASP cc_start: 0.7751 (p0) cc_final: 0.7505 (p0) REVERT: F 215 GLU cc_start: 0.8563 (pp20) cc_final: 0.8325 (pp20) REVERT: F 216 PHE cc_start: 0.8308 (t80) cc_final: 0.8094 (t80) REVERT: F 219 MET cc_start: 0.8752 (mmp) cc_final: 0.8407 (mmt) REVERT: F 222 GLN cc_start: 0.8881 (mm-40) cc_final: 0.8667 (mt0) REVERT: F 224 PHE cc_start: 0.8648 (m-10) cc_final: 0.8429 (m-80) REVERT: F 234 ILE cc_start: 0.8786 (pt) cc_final: 0.8500 (pt) REVERT: F 235 LYS cc_start: 0.8757 (mmmt) cc_final: 0.8300 (mmtp) REVERT: F 238 GLU cc_start: 0.8245 (tp30) cc_final: 0.7272 (tp30) REVERT: F 242 ASN cc_start: 0.8588 (m-40) cc_final: 0.7787 (m-40) REVERT: F 245 ILE cc_start: 0.8176 (mt) cc_final: 0.7616 (mt) REVERT: F 246 GLU cc_start: 0.7754 (pp20) cc_final: 0.6846 (tm-30) REVERT: F 249 MET cc_start: 0.8693 (mtt) cc_final: 0.8322 (mmm) REVERT: F 250 HIS cc_start: 0.8649 (m-70) cc_final: 0.7502 (m90) REVERT: F 253 ASP cc_start: 0.8207 (t0) cc_final: 0.7888 (t0) REVERT: F 265 GLU cc_start: 0.8441 (tt0) cc_final: 0.7964 (tt0) REVERT: F 286 HIS cc_start: 0.8192 (t-90) cc_final: 0.7529 (t70) REVERT: F 288 LEU cc_start: 0.8749 (mt) cc_final: 0.8456 (mt) REVERT: F 294 GLU cc_start: 0.7925 (pm20) cc_final: 0.7719 (mp0) REVERT: F 302 LEU cc_start: 0.9065 (mt) cc_final: 0.8686 (mt) REVERT: F 303 PHE cc_start: 0.8491 (m-10) cc_final: 0.7327 (m-10) REVERT: F 310 LEU cc_start: 0.9049 (mp) cc_final: 0.8684 (mm) REVERT: F 312 THR cc_start: 0.8759 (p) cc_final: 0.8416 (p) REVERT: F 313 MET cc_start: 0.8963 (ptt) cc_final: 0.8634 (ptt) REVERT: F 314 CYS cc_start: 0.8623 (p) cc_final: 0.8312 (p) REVERT: F 317 MET cc_start: 0.8517 (ppp) cc_final: 0.8061 (ppp) REVERT: F 340 ASP cc_start: 0.8433 (m-30) cc_final: 0.8199 (m-30) REVERT: F 342 ILE cc_start: 0.9345 (tt) cc_final: 0.9076 (pt) REVERT: F 343 GLN cc_start: 0.9106 (mm-40) cc_final: 0.8651 (mm-40) REVERT: F 349 LYS cc_start: 0.9129 (pptt) cc_final: 0.8610 (ptmm) REVERT: F 351 ARG cc_start: 0.8621 (ptm-80) cc_final: 0.8145 (ptt180) REVERT: F 354 ARG cc_start: 0.8760 (ptp-170) cc_final: 0.8329 (ptp90) REVERT: F 361 ASN cc_start: 0.8499 (m-40) cc_final: 0.7712 (p0) REVERT: F 363 ASP cc_start: 0.8727 (t70) cc_final: 0.7441 (t70) REVERT: F 366 PHE cc_start: 0.8810 (m-80) cc_final: 0.7770 (m-80) REVERT: F 367 LYS cc_start: 0.9340 (ttpp) cc_final: 0.8978 (ptpt) REVERT: F 374 PHE cc_start: 0.8334 (m-10) cc_final: 0.8100 (m-80) REVERT: F 376 TYR cc_start: 0.7701 (t80) cc_final: 0.7399 (t80) REVERT: F 383 ARG cc_start: 0.8247 (ptp90) cc_final: 0.7846 (mtm-85) REVERT: F 387 TYR cc_start: 0.8752 (m-10) cc_final: 0.8485 (m-10) REVERT: F 409 GLU cc_start: 0.8288 (tm-30) cc_final: 0.7706 (tm-30) REVERT: F 412 LEU cc_start: 0.9048 (mt) cc_final: 0.8714 (mt) REVERT: F 413 ASP cc_start: 0.8506 (m-30) cc_final: 0.7650 (m-30) REVERT: F 416 MET cc_start: 0.7988 (ppp) cc_final: 0.7744 (ppp) REVERT: F 429 GLU cc_start: 0.8292 (pp20) cc_final: 0.7805 (pp20) REVERT: F 433 LYS cc_start: 0.8980 (pttt) cc_final: 0.8695 (pttm) REVERT: F 436 LEU cc_start: 0.9092 (mt) cc_final: 0.8685 (pp) REVERT: F 450 SER cc_start: 0.8773 (t) cc_final: 0.8288 (p) REVERT: F 453 ASN cc_start: 0.9073 (m110) cc_final: 0.8836 (m110) REVERT: F 454 MET cc_start: 0.8866 (ptt) cc_final: 0.8537 (ptp) REVERT: F 455 ILE cc_start: 0.9325 (mt) cc_final: 0.8544 (pt) REVERT: F 459 LYS cc_start: 0.8574 (mtpt) cc_final: 0.8193 (mttt) REVERT: F 484 MET cc_start: 0.7764 (ttt) cc_final: 0.7340 (tpt) REVERT: F 539 TYR cc_start: 0.6660 (t80) cc_final: 0.5917 (t80) REVERT: F 624 GLU cc_start: 0.8342 (tm-30) cc_final: 0.8109 (tm-30) REVERT: F 629 ARG cc_start: 0.8594 (ttm110) cc_final: 0.8317 (ptp-110) REVERT: F 699 ARG cc_start: 0.8854 (ttm110) cc_final: 0.8207 (mtt180) REVERT: F 702 GLU cc_start: 0.8879 (mt-10) cc_final: 0.8490 (mt-10) REVERT: F 711 MET cc_start: 0.2044 (mmm) cc_final: 0.1067 (mmm) REVERT: F 725 GLU cc_start: 0.8618 (tp30) cc_final: 0.8350 (tp30) REVERT: D 25 LYS cc_start: 0.8367 (tptp) cc_final: 0.8026 (mmtm) outliers start: 2 outliers final: 1 residues processed: 934 average time/residue: 0.2146 time to fit residues: 304.5228 Evaluate side-chains 891 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 890 time to evaluate : 1.102 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 115 optimal weight: 1.9990 chunk 58 optimal weight: 0.8980 chunk 154 optimal weight: 7.9990 chunk 187 optimal weight: 1.9990 chunk 36 optimal weight: 0.8980 chunk 315 optimal weight: 5.9990 chunk 13 optimal weight: 1.9990 chunk 85 optimal weight: 0.8980 chunk 258 optimal weight: 3.9990 chunk 281 optimal weight: 0.9980 chunk 47 optimal weight: 4.9990 overall best weight: 1.1382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 48 HIS E 57 GLN ** A 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 432 GLN ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 368 GLN ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 593 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 701 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 174 HIS B 278 ASN B 316 ASN ** B 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 228 ASN ** F 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 543 HIS ** F 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 593 GLN ** 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 = 0.4423 r_free = 0.4423 target = 0.183432 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3961 r_free = 0.3961 target = 0.144791 restraints weight = 75724.407| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.4023 r_free = 0.4023 target = 0.149533 restraints weight = 43007.095| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.4063 r_free = 0.4063 target = 0.152778 restraints weight = 28226.418| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.4090 r_free = 0.4090 target = 0.154993 restraints weight = 20335.340| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.4108 r_free = 0.4108 target = 0.156553 restraints weight = 15773.179| |-----------------------------------------------------------------------------| r_work (final): 0.4059 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6613 moved from start: 0.6204 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 29233 Z= 0.212 Angle : 0.706 12.328 39417 Z= 0.379 Chirality : 0.046 0.312 4306 Planarity : 0.005 0.074 5063 Dihedral : 4.902 81.343 3863 Min Nonbonded Distance : 2.326 Molprobity Statistics. All-atom Clashscore : 18.06 Ramachandran Plot: Outliers : 0.32 % Allowed : 8.98 % Favored : 90.71 % Rotamer: Outliers : 0.06 % Allowed : 0.57 % Favored : 99.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.35 (0.14), residues: 3475 helix: 0.38 (0.12), residues: 1640 sheet: -0.73 (0.27), residues: 360 loop : -2.47 (0.15), residues: 1475 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG F 173 TYR 0.028 0.002 TYR B 587 PHE 0.025 0.002 PHE C 360 TRP 0.054 0.002 TRP A 201 HIS 0.015 0.001 HIS F 490 Details of bonding type rmsd covalent geometry : bond 0.00400 (29211) covalent geometry : angle 0.70550 (39405) hydrogen bonds : bond 0.04120 ( 1434) hydrogen bonds : angle 4.98606 ( 4152) metal coordination : bond 0.00431 ( 22) metal coordination : angle 1.24271 ( 12) *********************** 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 923 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 921 time to evaluate : 1.078 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: E 28 ASN cc_start: 0.7575 (t0) cc_final: 0.7305 (m-40) REVERT: A 20 GLN cc_start: 0.8736 (tp40) cc_final: 0.8043 (tp-100) REVERT: A 22 LYS cc_start: 0.8515 (tppt) cc_final: 0.7956 (tppt) REVERT: A 24 PHE cc_start: 0.8189 (m-10) cc_final: 0.7881 (m-80) REVERT: A 27 GLN cc_start: 0.8029 (pt0) cc_final: 0.7682 (mp-120) REVERT: A 33 ILE cc_start: 0.8237 (tp) cc_final: 0.7869 (tp) REVERT: A 36 ILE cc_start: 0.7991 (pt) cc_final: 0.7756 (tp) REVERT: A 41 GLU cc_start: 0.7658 (tm-30) cc_final: 0.7452 (tm-30) REVERT: A 47 MET cc_start: 0.7787 (mmp) cc_final: 0.7392 (mmp) REVERT: A 57 ARG cc_start: 0.8311 (ttt180) cc_final: 0.8056 (ttp80) REVERT: A 61 MET cc_start: 0.8465 (mmm) cc_final: 0.8193 (mmm) REVERT: A 83 GLN cc_start: 0.8682 (tp40) cc_final: 0.8315 (tp-100) REVERT: A 85 ILE cc_start: 0.8896 (mm) cc_final: 0.8649 (mm) REVERT: A 96 MET cc_start: 0.7661 (pmm) cc_final: 0.7431 (pmm) REVERT: A 102 GLU cc_start: 0.8206 (pm20) cc_final: 0.7815 (pm20) REVERT: A 103 GLN cc_start: 0.8224 (pm20) cc_final: 0.7743 (pm20) REVERT: A 105 TYR cc_start: 0.8280 (t80) cc_final: 0.7507 (t80) REVERT: A 112 GLN cc_start: 0.7370 (mp10) cc_final: 0.6901 (mp-120) REVERT: A 117 LEU cc_start: 0.8608 (mt) cc_final: 0.8244 (tt) REVERT: A 118 GLN cc_start: 0.8556 (pp30) cc_final: 0.8136 (pp30) REVERT: A 119 ARG cc_start: 0.8690 (mtt180) cc_final: 0.7737 (tpp80) REVERT: A 120 CYS cc_start: 0.8617 (m) cc_final: 0.8245 (p) REVERT: A 124 LEU cc_start: 0.9186 (mt) cc_final: 0.8632 (pp) REVERT: A 127 LYS cc_start: 0.9048 (mmpt) cc_final: 0.8756 (mmpt) REVERT: A 134 VAL cc_start: 0.8563 (t) cc_final: 0.8258 (p) REVERT: A 139 PHE cc_start: 0.8373 (t80) cc_final: 0.7849 (t80) REVERT: A 141 ASP cc_start: 0.8727 (t0) cc_final: 0.8369 (t0) REVERT: A 149 LYS cc_start: 0.8399 (tmmt) cc_final: 0.7841 (mttp) REVERT: A 155 MET cc_start: 0.8123 (tpp) cc_final: 0.7427 (tpp) REVERT: A 157 GLU cc_start: 0.8156 (mm-30) cc_final: 0.7555 (mm-30) REVERT: A 159 LYS cc_start: 0.9157 (mttt) cc_final: 0.8748 (mttt) REVERT: A 160 PHE cc_start: 0.8682 (t80) cc_final: 0.8223 (t80) REVERT: A 169 PHE cc_start: 0.8710 (t80) cc_final: 0.8225 (t80) REVERT: A 181 LEU cc_start: 0.9146 (mt) cc_final: 0.8834 (mt) REVERT: A 189 GLU cc_start: 0.8019 (mp0) cc_final: 0.7443 (mm-30) REVERT: A 199 MET cc_start: 0.8826 (mpp) cc_final: 0.8339 (mpp) REVERT: A 201 TRP cc_start: 0.8567 (t60) cc_final: 0.8304 (t60) REVERT: A 211 GLN cc_start: 0.8308 (pm20) cc_final: 0.7886 (pm20) REVERT: A 212 TYR cc_start: 0.8283 (m-10) cc_final: 0.7847 (m-80) REVERT: A 219 GLN cc_start: 0.8794 (mm-40) cc_final: 0.8353 (tp-100) REVERT: A 265 LYS cc_start: 0.8654 (tmmt) cc_final: 0.8146 (ptmm) REVERT: A 294 LYS cc_start: 0.8452 (mmtt) cc_final: 0.7969 (tptt) REVERT: A 296 TYR cc_start: 0.7770 (m-80) cc_final: 0.6985 (m-80) REVERT: A 298 LEU cc_start: 0.8679 (mt) cc_final: 0.8385 (mt) REVERT: A 350 PHE cc_start: 0.8143 (t80) cc_final: 0.7497 (t80) REVERT: A 353 PHE cc_start: 0.9051 (t80) cc_final: 0.8824 (t80) REVERT: A 358 ASN cc_start: 0.9103 (m110) cc_final: 0.8771 (m110) REVERT: A 363 LYS cc_start: 0.9199 (mmtt) cc_final: 0.8685 (mptt) REVERT: A 366 MET cc_start: 0.8797 (ptp) cc_final: 0.8432 (ptt) REVERT: A 378 CYS cc_start: 0.8582 (t) cc_final: 0.8321 (t) REVERT: A 408 GLU cc_start: 0.7801 (pm20) cc_final: 0.7462 (pm20) REVERT: A 430 CYS cc_start: 0.7991 (m) cc_final: 0.7622 (m) REVERT: A 443 PHE cc_start: 0.8319 (t80) cc_final: 0.7954 (t80) REVERT: A 573 TRP cc_start: 0.6887 (p90) cc_final: 0.5056 (p90) REVERT: A 585 LYS cc_start: 0.8199 (tptm) cc_final: 0.7525 (mmmt) REVERT: A 586 LEU cc_start: 0.8730 (mt) cc_final: 0.8405 (mt) REVERT: A 587 TYR cc_start: 0.7760 (m-10) cc_final: 0.7307 (m-80) REVERT: G 340 ARG cc_start: 0.3997 (pmt170) cc_final: 0.3239 (ptt-90) REVERT: G 403 GLU cc_start: 0.6382 (tp30) cc_final: 0.5751 (mm-30) REVERT: G 479 MET cc_start: 0.8000 (tpp) cc_final: 0.7408 (tpp) REVERT: G 487 PHE cc_start: 0.9010 (m-80) cc_final: 0.8566 (m-80) REVERT: G 489 GLU cc_start: 0.8720 (tm-30) cc_final: 0.8514 (tm-30) REVERT: G 494 PHE cc_start: 0.8655 (m-10) cc_final: 0.8424 (m-10) REVERT: G 525 MET cc_start: 0.7908 (mmm) cc_final: 0.7363 (mmm) REVERT: G 531 LEU cc_start: 0.8822 (mt) cc_final: 0.8611 (mt) REVERT: G 532 LYS cc_start: 0.8920 (mmmt) cc_final: 0.8441 (mmmt) REVERT: G 546 GLU cc_start: 0.8075 (mm-30) cc_final: 0.7484 (mt-10) REVERT: C 26 ASP cc_start: 0.8749 (t0) cc_final: 0.8336 (t0) REVERT: C 34 TRP cc_start: 0.8538 (t-100) cc_final: 0.8268 (t-100) REVERT: C 38 LYS cc_start: 0.8959 (mtmt) cc_final: 0.8237 (mtmm) REVERT: C 39 ASN cc_start: 0.8935 (m-40) cc_final: 0.8343 (t0) REVERT: C 45 GLN cc_start: 0.8829 (mt0) cc_final: 0.8404 (mt0) REVERT: C 54 PHE cc_start: 0.7940 (m-10) cc_final: 0.7207 (m-10) REVERT: C 56 GLU cc_start: 0.8825 (mt-10) cc_final: 0.8180 (pt0) REVERT: C 58 TYR cc_start: 0.8507 (t80) cc_final: 0.7854 (t80) REVERT: C 59 ARG cc_start: 0.8296 (ttp80) cc_final: 0.7947 (ttp80) REVERT: C 60 ASN cc_start: 0.8572 (m-40) cc_final: 0.8226 (m110) REVERT: C 62 TYR cc_start: 0.8588 (t80) cc_final: 0.8192 (t80) REVERT: C 64 MET cc_start: 0.8605 (mtp) cc_final: 0.7796 (mtp) REVERT: C 69 HIS cc_start: 0.8067 (m-70) cc_final: 0.7831 (m-70) REVERT: C 71 GLU cc_start: 0.8403 (pm20) cc_final: 0.8100 (pm20) REVERT: C 72 LYS cc_start: 0.9189 (ptpp) cc_final: 0.8700 (ptpt) REVERT: C 77 LEU cc_start: 0.9144 (tp) cc_final: 0.8850 (tp) REVERT: C 78 ARG cc_start: 0.9053 (ttm110) cc_final: 0.8618 (ttp80) REVERT: C 79 GLU cc_start: 0.8387 (pp20) cc_final: 0.8185 (pp20) REVERT: C 83 GLU cc_start: 0.8338 (tm-30) cc_final: 0.7999 (tp30) REVERT: C 88 LYS cc_start: 0.8949 (mptt) cc_final: 0.8669 (mmmt) REVERT: C 101 PHE cc_start: 0.8557 (t80) cc_final: 0.8261 (t80) REVERT: C 111 ASP cc_start: 0.8932 (m-30) cc_final: 0.8701 (m-30) REVERT: C 113 GLN cc_start: 0.8696 (tt0) cc_final: 0.8347 (tt0) REVERT: C 116 MET cc_start: 0.7519 (ptm) cc_final: 0.6998 (ptm) REVERT: C 122 ILE cc_start: 0.9054 (tt) cc_final: 0.8731 (tp) REVERT: C 124 MET cc_start: 0.7381 (ppp) cc_final: 0.6372 (tmm) REVERT: C 125 TYR cc_start: 0.7729 (t80) cc_final: 0.7298 (t80) REVERT: C 128 ARG cc_start: 0.8591 (mmt90) cc_final: 0.7747 (ttm-80) REVERT: C 129 VAL cc_start: 0.8432 (m) cc_final: 0.7955 (m) REVERT: C 130 TYR cc_start: 0.8509 (t80) cc_final: 0.8170 (t80) REVERT: C 149 ASP cc_start: 0.8572 (m-30) cc_final: 0.8235 (m-30) REVERT: C 150 GLN cc_start: 0.8360 (tm-30) cc_final: 0.7657 (tm-30) REVERT: C 153 ARG cc_start: 0.8315 (mmm160) cc_final: 0.7951 (mmm160) REVERT: C 154 TYR cc_start: 0.8344 (t80) cc_final: 0.7769 (t80) REVERT: C 158 ARG cc_start: 0.8751 (tpt-90) cc_final: 0.8230 (tpt-90) REVERT: C 159 ASP cc_start: 0.8516 (p0) cc_final: 0.8120 (p0) REVERT: C 162 ARG cc_start: 0.9128 (ptm160) cc_final: 0.8309 (ttp80) REVERT: C 163 GLN cc_start: 0.9078 (mm-40) cc_final: 0.8378 (tp40) REVERT: C 165 LEU cc_start: 0.9215 (mt) cc_final: 0.8982 (pp) REVERT: C 172 GLU cc_start: 0.8387 (mm-30) cc_final: 0.7900 (mm-30) REVERT: C 184 ARG cc_start: 0.8576 (ptt-90) cc_final: 0.8268 (ptm-80) REVERT: C 188 GLN cc_start: 0.8447 (pt0) cc_final: 0.8232 (pt0) REVERT: C 189 MET cc_start: 0.8701 (ptt) cc_final: 0.8491 (ptp) REVERT: C 191 MET cc_start: 0.8445 (ppp) cc_final: 0.7949 (ppp) REVERT: C 198 ARG cc_start: 0.7969 (ptm160) cc_final: 0.6106 (ptm160) REVERT: C 202 GLU cc_start: 0.8617 (mm-30) cc_final: 0.7915 (mm-30) REVERT: C 203 GLU cc_start: 0.8189 (pp20) cc_final: 0.7748 (pp20) REVERT: C 205 PHE cc_start: 0.8650 (t80) cc_final: 0.8305 (t80) REVERT: C 206 GLU cc_start: 0.8627 (mm-30) cc_final: 0.7047 (mp0) REVERT: C 209 PHE cc_start: 0.8905 (t80) cc_final: 0.8608 (t80) REVERT: C 212 MET cc_start: 0.8681 (ppp) cc_final: 0.8440 (ppp) REVERT: C 217 PHE cc_start: 0.8808 (m-10) cc_final: 0.7849 (m-80) REVERT: C 219 MET cc_start: 0.8645 (mmp) cc_final: 0.8305 (mmp) REVERT: C 220 GLU cc_start: 0.8915 (pt0) cc_final: 0.8277 (pp20) REVERT: C 224 PHE cc_start: 0.8380 (m-10) cc_final: 0.7823 (m-10) REVERT: C 238 GLU cc_start: 0.8941 (tp30) cc_final: 0.8640 (tp30) REVERT: C 241 ILE cc_start: 0.9162 (mt) cc_final: 0.8942 (mt) REVERT: C 243 GLU cc_start: 0.8572 (mt-10) cc_final: 0.8231 (mt-10) REVERT: C 244 GLU cc_start: 0.8875 (mm-30) cc_final: 0.8542 (tp30) REVERT: C 246 GLU cc_start: 0.8825 (tm-30) cc_final: 0.8495 (tm-30) REVERT: C 247 ARG cc_start: 0.8214 (ptp-110) cc_final: 0.7937 (ptm160) REVERT: C 249 MET cc_start: 0.8519 (tpt) cc_final: 0.8217 (ttp) REVERT: C 253 ASP cc_start: 0.9033 (t70) cc_final: 0.8676 (t70) REVERT: C 254 LYS cc_start: 0.8711 (tptp) cc_final: 0.8244 (tptp) REVERT: C 255 SER cc_start: 0.8827 (m) cc_final: 0.7740 (p) REVERT: C 257 GLU cc_start: 0.8215 (tm-30) cc_final: 0.7995 (tm-30) REVERT: C 258 GLU cc_start: 0.8733 (mp0) cc_final: 0.8179 (mp0) REVERT: C 260 ILE cc_start: 0.8707 (mm) cc_final: 0.8348 (tp) REVERT: C 262 LYS cc_start: 0.8873 (tmtt) cc_final: 0.8642 (mttt) REVERT: C 267 GLU cc_start: 0.7894 (tp30) cc_final: 0.7124 (tp30) REVERT: C 271 LYS cc_start: 0.8994 (tmtt) cc_final: 0.8722 (tmtt) REVERT: C 272 HIS cc_start: 0.8941 (m-70) cc_final: 0.8302 (m-70) REVERT: C 286 HIS cc_start: 0.8470 (m170) cc_final: 0.8090 (m170) REVERT: C 288 LEU cc_start: 0.9157 (mt) cc_final: 0.8938 (mt) REVERT: C 295 ASP cc_start: 0.8399 (t0) cc_final: 0.7681 (t0) REVERT: C 299 MET cc_start: 0.9306 (mmp) cc_final: 0.8935 (mmm) REVERT: C 301 LYS cc_start: 0.8896 (pttm) cc_final: 0.8524 (pptt) REVERT: C 303 PHE cc_start: 0.9245 (m-80) cc_final: 0.8431 (m-80) REVERT: C 311 LYS cc_start: 0.8953 (mptt) cc_final: 0.8591 (pttm) REVERT: C 313 MET cc_start: 0.8778 (ptm) cc_final: 0.8299 (tmm) REVERT: C 317 MET cc_start: 0.8770 (ppp) cc_final: 0.8446 (ppp) REVERT: C 321 LEU cc_start: 0.8702 (tp) cc_final: 0.8185 (tp) REVERT: C 340 ASP cc_start: 0.8230 (m-30) cc_final: 0.7460 (m-30) REVERT: C 343 GLN cc_start: 0.8690 (mt0) cc_final: 0.8317 (mt0) REVERT: C 347 ASP cc_start: 0.8948 (m-30) cc_final: 0.8667 (m-30) REVERT: C 349 LYS cc_start: 0.9517 (pptt) cc_final: 0.9210 (pptt) REVERT: C 351 ARG cc_start: 0.9077 (ptm-80) cc_final: 0.7956 (ptt-90) REVERT: C 354 ARG cc_start: 0.9173 (ptt90) cc_final: 0.8472 (ptt-90) REVERT: C 355 PHE cc_start: 0.9189 (m-10) cc_final: 0.8821 (m-10) REVERT: C 361 ASN cc_start: 0.8834 (m-40) cc_final: 0.8344 (p0) REVERT: C 365 LEU cc_start: 0.9270 (tp) cc_final: 0.9035 (tp) REVERT: C 367 LYS cc_start: 0.8890 (pttt) cc_final: 0.8464 (pttp) REVERT: C 368 GLN cc_start: 0.9073 (pt0) cc_final: 0.8719 (pt0) REVERT: C 370 ILE cc_start: 0.9327 (pt) cc_final: 0.8743 (pt) REVERT: C 374 PHE cc_start: 0.8810 (m-10) cc_final: 0.8406 (m-80) REVERT: C 391 PHE cc_start: 0.8704 (t80) cc_final: 0.8270 (t80) REVERT: C 413 ASP cc_start: 0.8332 (m-30) cc_final: 0.7532 (m-30) REVERT: C 416 MET cc_start: 0.8298 (ppp) cc_final: 0.7789 (ppp) REVERT: C 420 ARG cc_start: 0.8619 (tpp80) cc_final: 0.8178 (mmm-85) REVERT: C 434 GLN cc_start: 0.8719 (mt0) cc_final: 0.8321 (mt0) REVERT: C 450 SER cc_start: 0.7749 (t) cc_final: 0.7452 (p) REVERT: C 484 MET cc_start: 0.6307 (ttt) cc_final: 0.5858 (ttt) REVERT: C 489 GLN cc_start: 0.8315 (pt0) cc_final: 0.7981 (pp30) REVERT: C 529 ARG cc_start: 0.9037 (tpp-160) cc_final: 0.8457 (tpp-160) REVERT: C 532 PHE cc_start: 0.8723 (t80) cc_final: 0.7479 (t80) REVERT: C 536 ARG cc_start: 0.8833 (ttt180) cc_final: 0.8490 (mtm-85) REVERT: C 599 MET cc_start: 0.7613 (mpp) cc_final: 0.6844 (mpp) REVERT: C 603 MET cc_start: 0.8691 (mmp) cc_final: 0.8000 (ptm) REVERT: C 625 ARG cc_start: 0.8481 (mtp180) cc_final: 0.8231 (tpt90) REVERT: C 632 GLN cc_start: 0.7813 (tm-30) cc_final: 0.7528 (tm-30) REVERT: C 659 PHE cc_start: 0.7769 (m-10) cc_final: 0.7513 (m-10) REVERT: C 688 ARG cc_start: 0.9305 (mmm160) cc_final: 0.9000 (mmm160) REVERT: C 694 LYS cc_start: 0.9185 (ptpt) cc_final: 0.8902 (pttm) REVERT: C 734 PHE cc_start: 0.8244 (p90) cc_final: 0.7167 (p90) REVERT: B 12 GLU cc_start: 0.8181 (mp0) cc_final: 0.7920 (mp0) REVERT: B 13 TYR cc_start: 0.8523 (t80) cc_final: 0.8272 (t80) REVERT: B 19 GLU cc_start: 0.8536 (tm-30) cc_final: 0.8182 (pp20) REVERT: B 20 GLN cc_start: 0.8928 (tp40) cc_final: 0.8489 (tp40) REVERT: B 22 LYS cc_start: 0.8692 (tppt) cc_final: 0.7985 (tppt) REVERT: B 26 GLU cc_start: 0.8360 (mt-10) cc_final: 0.7850 (mt-10) REVERT: B 27 GLN cc_start: 0.8312 (mm110) cc_final: 0.7791 (mm110) REVERT: B 38 GLU cc_start: 0.7832 (pm20) cc_final: 0.7620 (pm20) REVERT: B 42 PHE cc_start: 0.7701 (m-80) cc_final: 0.7350 (m-80) REVERT: B 45 HIS cc_start: 0.6808 (m170) cc_final: 0.6362 (m-70) REVERT: B 47 MET cc_start: 0.6829 (tmm) cc_final: 0.6395 (tmm) REVERT: B 49 LEU cc_start: 0.7898 (mt) cc_final: 0.7520 (mt) REVERT: B 73 HIS cc_start: 0.7708 (m-70) cc_final: 0.7405 (m-70) REVERT: B 74 LEU cc_start: 0.8823 (mp) cc_final: 0.8474 (mm) REVERT: B 75 ARG cc_start: 0.8343 (mmt90) cc_final: 0.7921 (mmt90) REVERT: B 83 GLN cc_start: 0.8542 (tp40) cc_final: 0.7976 (tp40) REVERT: B 96 MET cc_start: 0.7546 (pmm) cc_final: 0.7016 (pmm) REVERT: B 103 GLN cc_start: 0.8223 (tp40) cc_final: 0.7789 (tp40) REVERT: B 104 LEU cc_start: 0.8711 (tp) cc_final: 0.8450 (tp) REVERT: B 106 GLU cc_start: 0.8020 (tt0) cc_final: 0.7639 (tt0) REVERT: B 107 THR cc_start: 0.8710 (m) cc_final: 0.8387 (p) REVERT: B 111 LEU cc_start: 0.8359 (mt) cc_final: 0.8103 (mp) REVERT: B 115 ASP cc_start: 0.8051 (m-30) cc_final: 0.7797 (m-30) REVERT: B 120 CYS cc_start: 0.8242 (m) cc_final: 0.7719 (p) REVERT: B 121 ARG cc_start: 0.7743 (ttp-110) cc_final: 0.7422 (mtm-85) REVERT: B 122 GLU cc_start: 0.8213 (pp20) cc_final: 0.7797 (pp20) REVERT: B 124 LEU cc_start: 0.8151 (mt) cc_final: 0.7790 (mt) REVERT: B 127 LYS cc_start: 0.9024 (mmtt) cc_final: 0.8691 (mmtt) REVERT: B 135 ARG cc_start: 0.8291 (ttp-110) cc_final: 0.7987 (ttp80) REVERT: B 141 ASP cc_start: 0.8673 (t70) cc_final: 0.8420 (t0) REVERT: B 146 GLU cc_start: 0.7906 (pm20) cc_final: 0.6850 (pm20) REVERT: B 149 LYS cc_start: 0.8612 (tttt) cc_final: 0.7991 (tttt) REVERT: B 150 GLN cc_start: 0.8690 (mm110) cc_final: 0.8274 (mm-40) REVERT: B 153 LYS cc_start: 0.8931 (tttt) cc_final: 0.8340 (tptt) REVERT: B 155 MET cc_start: 0.8342 (tpp) cc_final: 0.7872 (tpp) REVERT: B 158 HIS cc_start: 0.8313 (t-90) cc_final: 0.8081 (t-90) REVERT: B 166 GLN cc_start: 0.8048 (mp10) cc_final: 0.7671 (mp10) REVERT: B 169 PHE cc_start: 0.8881 (t80) cc_final: 0.8298 (t80) REVERT: B 170 MET cc_start: 0.8344 (mpp) cc_final: 0.8034 (mpp) REVERT: B 171 GLN cc_start: 0.8964 (pt0) cc_final: 0.8661 (pp30) REVERT: B 178 ILE cc_start: 0.8518 (pt) cc_final: 0.8063 (mm) REVERT: B 184 ASP cc_start: 0.7916 (m-30) cc_final: 0.7071 (t0) REVERT: B 195 ARG cc_start: 0.8784 (ttp-170) cc_final: 0.7999 (ttp80) REVERT: B 199 MET cc_start: 0.8875 (mmp) cc_final: 0.8624 (mmm) REVERT: B 202 LEU cc_start: 0.8905 (mt) cc_final: 0.8495 (pp) REVERT: B 212 TYR cc_start: 0.8051 (m-10) cc_final: 0.7748 (m-80) REVERT: B 256 PHE cc_start: 0.7343 (t80) cc_final: 0.6980 (t80) REVERT: B 260 ARG cc_start: 0.4793 (mpt180) cc_final: 0.3038 (tpp-160) REVERT: B 265 LYS cc_start: 0.7795 (mmmm) cc_final: 0.7575 (mmmm) REVERT: B 291 GLN cc_start: 0.8652 (mp10) cc_final: 0.8342 (mp10) REVERT: B 296 TYR cc_start: 0.8351 (m-80) cc_final: 0.7080 (m-80) REVERT: B 306 HIS cc_start: 0.8428 (m90) cc_final: 0.8107 (m90) REVERT: B 352 TRP cc_start: 0.8687 (t60) cc_final: 0.8013 (t60) REVERT: B 353 PHE cc_start: 0.8725 (t80) cc_final: 0.8000 (t80) REVERT: B 357 GLN cc_start: 0.8214 (mp10) cc_final: 0.7856 (mp10) REVERT: B 361 PHE cc_start: 0.8117 (m-10) cc_final: 0.7609 (m-10) REVERT: B 366 MET cc_start: 0.8826 (mtm) cc_final: 0.8185 (mtm) REVERT: B 368 PHE cc_start: 0.8393 (m-80) cc_final: 0.7879 (m-80) REVERT: B 372 LYS cc_start: 0.8956 (mttt) cc_final: 0.8679 (mttt) REVERT: B 375 LEU cc_start: 0.8512 (mt) cc_final: 0.8182 (mt) REVERT: B 408 GLU cc_start: 0.7840 (pm20) cc_final: 0.7229 (pm20) REVERT: B 537 PHE cc_start: 0.8732 (t80) cc_final: 0.8488 (t80) REVERT: H 425 LEU cc_start: 0.5162 (tt) cc_final: 0.4919 (mt) REVERT: H 476 GLU cc_start: 0.8509 (mt-10) cc_final: 0.8300 (mm-30) REVERT: H 480 LYS cc_start: 0.9040 (mttp) cc_final: 0.8679 (tptp) REVERT: H 484 ILE cc_start: 0.9003 (tp) cc_final: 0.8317 (tp) REVERT: H 487 PHE cc_start: 0.9058 (m-10) cc_final: 0.8430 (m-10) REVERT: H 490 THR cc_start: 0.8531 (p) cc_final: 0.8219 (p) REVERT: H 494 PHE cc_start: 0.8930 (m-10) cc_final: 0.8621 (m-10) REVERT: H 537 GLU cc_start: 0.8509 (pt0) cc_final: 0.7609 (tm-30) REVERT: H 542 ARG cc_start: 0.8500 (ttp80) cc_final: 0.7905 (ttp80) REVERT: H 549 LEU cc_start: 0.8894 (mt) cc_final: 0.8661 (mt) REVERT: H 551 LYS cc_start: 0.8392 (pptt) cc_final: 0.7878 (pttm) REVERT: F 31 ASN cc_start: 0.8357 (t0) cc_final: 0.7982 (m110) REVERT: F 39 ASN cc_start: 0.8210 (m-40) cc_final: 0.7948 (m110) REVERT: F 41 ILE cc_start: 0.8514 (mm) cc_final: 0.8198 (mm) REVERT: F 42 GLN cc_start: 0.8607 (mt0) cc_final: 0.7479 (tp40) REVERT: F 43 GLU cc_start: 0.8111 (tp30) cc_final: 0.6988 (tp30) REVERT: F 44 ILE cc_start: 0.8977 (tt) cc_final: 0.8588 (pt) REVERT: F 45 GLN cc_start: 0.8758 (mm-40) cc_final: 0.7961 (mp10) REVERT: F 46 ARG cc_start: 0.8526 (mtt180) cc_final: 0.7477 (mtt90) REVERT: F 47 LYS cc_start: 0.8827 (mmmt) cc_final: 0.8535 (tptp) REVERT: F 53 SER cc_start: 0.8318 (p) cc_final: 0.7792 (p) REVERT: F 54 PHE cc_start: 0.7776 (m-10) cc_final: 0.7433 (m-10) REVERT: F 55 GLU cc_start: 0.8559 (mp0) cc_final: 0.7947 (mp0) REVERT: F 56 GLU cc_start: 0.8144 (pt0) cc_final: 0.7230 (pp20) REVERT: F 57 LEU cc_start: 0.8679 (mt) cc_final: 0.7269 (mt) REVERT: F 59 ARG cc_start: 0.8572 (mtp180) cc_final: 0.7968 (mmm-85) REVERT: F 60 ASN cc_start: 0.8410 (m-40) cc_final: 0.7513 (m110) REVERT: F 64 MET cc_start: 0.8567 (mtt) cc_final: 0.7584 (mtt) REVERT: F 68 LYS cc_start: 0.8983 (mmpt) cc_final: 0.8749 (mmtt) REVERT: F 69 HIS cc_start: 0.8718 (m90) cc_final: 0.7683 (m90) REVERT: F 72 LYS cc_start: 0.8961 (pptt) cc_final: 0.8187 (pptt) REVERT: F 77 LEU cc_start: 0.9150 (tp) cc_final: 0.8870 (tp) REVERT: F 78 ARG cc_start: 0.8992 (ttt180) cc_final: 0.8697 (ttm-80) REVERT: F 79 GLU cc_start: 0.8607 (tm-30) cc_final: 0.8273 (tm-30) REVERT: F 107 GLN cc_start: 0.8106 (tp40) cc_final: 0.7020 (tp40) REVERT: F 111 ASP cc_start: 0.8175 (m-30) cc_final: 0.7026 (m-30) REVERT: F 112 HIS cc_start: 0.7836 (t-170) cc_final: 0.7557 (t-170) REVERT: F 113 GLN cc_start: 0.8490 (tt0) cc_final: 0.8160 (tt0) REVERT: F 116 MET cc_start: 0.8044 (mtp) cc_final: 0.7350 (mmm) REVERT: F 118 MET cc_start: 0.8604 (mmp) cc_final: 0.8305 (mmm) REVERT: F 121 ASP cc_start: 0.8460 (m-30) cc_final: 0.8151 (m-30) REVERT: F 126 MET cc_start: 0.8141 (ttp) cc_final: 0.7189 (tmm) REVERT: F 133 GLN cc_start: 0.8827 (tt0) cc_final: 0.8481 (tt0) REVERT: F 140 TYR cc_start: 0.8802 (t80) cc_final: 0.8553 (t80) REVERT: F 141 ASN cc_start: 0.8060 (m-40) cc_final: 0.7755 (m110) REVERT: F 145 ILE cc_start: 0.7745 (tt) cc_final: 0.7314 (pt) REVERT: F 149 ASP cc_start: 0.7640 (m-30) cc_final: 0.7407 (m-30) REVERT: F 154 TYR cc_start: 0.7621 (t80) cc_final: 0.7092 (t80) REVERT: F 162 ARG cc_start: 0.8752 (ptm160) cc_final: 0.8378 (ptm160) REVERT: F 163 GLN cc_start: 0.8628 (mm-40) cc_final: 0.8271 (pt0) REVERT: F 165 LEU cc_start: 0.9156 (mt) cc_final: 0.8706 (pp) REVERT: F 171 ARG cc_start: 0.8701 (ptm160) cc_final: 0.8099 (ptm-80) REVERT: F 185 ASN cc_start: 0.8482 (m110) cc_final: 0.8234 (m-40) REVERT: F 189 MET cc_start: 0.8389 (ppp) cc_final: 0.7976 (ppp) REVERT: F 191 MET cc_start: 0.8594 (tpt) cc_final: 0.8065 (tpp) REVERT: F 193 LEU cc_start: 0.8810 (mt) cc_final: 0.8377 (mt) REVERT: F 199 SER cc_start: 0.8577 (m) cc_final: 0.8005 (p) REVERT: F 201 TYR cc_start: 0.8466 (t80) cc_final: 0.7949 (t80) REVERT: F 202 GLU cc_start: 0.7726 (mm-30) cc_final: 0.6863 (mm-30) REVERT: F 203 GLU cc_start: 0.7702 (pp20) cc_final: 0.7232 (pp20) REVERT: F 204 ASP cc_start: 0.7694 (p0) cc_final: 0.7376 (p0) REVERT: F 212 MET cc_start: 0.8606 (ppp) cc_final: 0.8333 (ppp) REVERT: F 215 GLU cc_start: 0.8605 (pp20) cc_final: 0.8330 (pp20) REVERT: F 216 PHE cc_start: 0.8453 (t80) cc_final: 0.8057 (t80) REVERT: F 219 MET cc_start: 0.8840 (mmp) cc_final: 0.8561 (mmt) REVERT: F 222 GLN cc_start: 0.8883 (mm-40) cc_final: 0.8558 (mt0) REVERT: F 234 ILE cc_start: 0.8884 (pt) cc_final: 0.8516 (pt) REVERT: F 235 LYS cc_start: 0.8823 (mmmt) cc_final: 0.8413 (mmtm) REVERT: F 238 GLU cc_start: 0.8368 (tp30) cc_final: 0.7430 (tp30) REVERT: F 242 ASN cc_start: 0.8587 (m-40) cc_final: 0.7818 (m-40) REVERT: F 245 ILE cc_start: 0.8177 (mt) cc_final: 0.7654 (mt) REVERT: F 246 GLU cc_start: 0.7939 (pp20) cc_final: 0.7479 (tm-30) REVERT: F 249 MET cc_start: 0.8770 (mtt) cc_final: 0.8333 (mmm) REVERT: F 250 HIS cc_start: 0.8707 (m-70) cc_final: 0.8271 (m90) REVERT: F 253 ASP cc_start: 0.8151 (t0) cc_final: 0.7774 (t0) REVERT: F 258 GLU cc_start: 0.8619 (tm-30) cc_final: 0.8403 (tm-30) REVERT: F 265 GLU cc_start: 0.8377 (tt0) cc_final: 0.8030 (tt0) REVERT: F 286 HIS cc_start: 0.8428 (t-90) cc_final: 0.7644 (t70) REVERT: F 287 MET cc_start: 0.8345 (ttp) cc_final: 0.7737 (ttp) REVERT: F 288 LEU cc_start: 0.8849 (mt) cc_final: 0.8522 (mt) REVERT: F 292 LYS cc_start: 0.7859 (mmtt) cc_final: 0.7612 (mmtt) REVERT: F 294 GLU cc_start: 0.8072 (pm20) cc_final: 0.7832 (pm20) REVERT: F 295 ASP cc_start: 0.8573 (t70) cc_final: 0.8148 (t0) REVERT: F 296 LEU cc_start: 0.8618 (mt) cc_final: 0.8282 (tp) REVERT: F 299 MET cc_start: 0.9161 (mmp) cc_final: 0.8776 (mmm) REVERT: F 302 LEU cc_start: 0.9121 (mt) cc_final: 0.8717 (mt) REVERT: F 303 PHE cc_start: 0.8654 (m-10) cc_final: 0.7967 (m-10) REVERT: F 310 LEU cc_start: 0.9121 (mp) cc_final: 0.8784 (mm) REVERT: F 313 MET cc_start: 0.9035 (ptt) cc_final: 0.8686 (ptt) REVERT: F 314 CYS cc_start: 0.8717 (p) cc_final: 0.7444 (p) REVERT: F 317 MET cc_start: 0.8636 (ppp) cc_final: 0.8202 (ppp) REVERT: F 321 LEU cc_start: 0.8721 (tp) cc_final: 0.8430 (tp) REVERT: F 340 ASP cc_start: 0.8469 (m-30) cc_final: 0.8254 (m-30) REVERT: F 342 ILE cc_start: 0.9346 (tt) cc_final: 0.9091 (tt) REVERT: F 343 GLN cc_start: 0.9154 (mm-40) cc_final: 0.8524 (mm110) REVERT: F 349 LYS cc_start: 0.9196 (pptt) cc_final: 0.8646 (ptmm) REVERT: F 351 ARG cc_start: 0.8845 (ptm-80) cc_final: 0.8178 (ppt170) REVERT: F 354 ARG cc_start: 0.8853 (ptp-170) cc_final: 0.8346 (ptp90) REVERT: F 361 ASN cc_start: 0.8582 (m-40) cc_final: 0.7978 (p0) REVERT: F 373 ASP cc_start: 0.8013 (t70) cc_final: 0.7601 (t0) REVERT: F 374 PHE cc_start: 0.8453 (m-10) cc_final: 0.8223 (m-80) REVERT: F 376 TYR cc_start: 0.7840 (t80) cc_final: 0.7407 (t80) REVERT: F 383 ARG cc_start: 0.8395 (ptp90) cc_final: 0.7408 (ptp-110) REVERT: F 409 GLU cc_start: 0.8345 (tm-30) cc_final: 0.7830 (tm-30) REVERT: F 412 LEU cc_start: 0.9102 (mt) cc_final: 0.8803 (mt) REVERT: F 413 ASP cc_start: 0.8601 (m-30) cc_final: 0.7771 (m-30) REVERT: F 416 MET cc_start: 0.8007 (ppp) cc_final: 0.7736 (ppp) REVERT: F 429 GLU cc_start: 0.8411 (pp20) cc_final: 0.8121 (pp20) REVERT: F 433 LYS cc_start: 0.9026 (pttt) cc_final: 0.8797 (pttm) REVERT: F 450 SER cc_start: 0.8849 (t) cc_final: 0.8398 (p) REVERT: F 453 ASN cc_start: 0.9134 (m110) cc_final: 0.8888 (m110) REVERT: F 454 MET cc_start: 0.8825 (ptt) cc_final: 0.8485 (ptp) REVERT: F 455 ILE cc_start: 0.9363 (mt) cc_final: 0.8743 (mt) REVERT: F 459 LYS cc_start: 0.8654 (mtpt) cc_final: 0.8323 (mttt) REVERT: F 473 MET cc_start: 0.8026 (mmm) cc_final: 0.7767 (mmm) REVERT: F 484 MET cc_start: 0.7811 (ttt) cc_final: 0.7366 (tpt) REVERT: F 539 TYR cc_start: 0.6750 (t80) cc_final: 0.6005 (t80) REVERT: F 624 GLU cc_start: 0.8402 (tm-30) cc_final: 0.8125 (tm-30) REVERT: F 699 ARG cc_start: 0.8863 (ttm110) cc_final: 0.8396 (mmt90) REVERT: F 711 MET cc_start: 0.2702 (mmm) cc_final: 0.1439 (mmm) REVERT: F 725 GLU cc_start: 0.8661 (tp30) cc_final: 0.8298 (tp30) REVERT: F 729 GLN cc_start: 0.8548 (mm110) cc_final: 0.8254 (mm110) REVERT: D 25 LYS cc_start: 0.8380 (tptp) cc_final: 0.8069 (mmtm) outliers start: 2 outliers final: 1 residues processed: 923 average time/residue: 0.2134 time to fit residues: 299.4108 Evaluate side-chains 869 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 868 time to evaluate : 1.110 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 23 optimal weight: 0.0070 chunk 83 optimal weight: 7.9990 chunk 214 optimal weight: 6.9990 chunk 235 optimal weight: 6.9990 chunk 149 optimal weight: 3.9990 chunk 62 optimal weight: 0.7980 chunk 212 optimal weight: 0.9990 chunk 289 optimal weight: 0.9990 chunk 50 optimal weight: 0.8980 chunk 59 optimal weight: 2.9990 chunk 25 optimal weight: 0.6980 overall best weight: 0.6800 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 69 GLN ** A 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 306 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 133 GLN C 368 GLN ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 593 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 28 GLN ** B 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 316 ASN ** B 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 45 GLN ** F 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 228 ASN F 443 ASN F 553 HIS F 593 GLN F 719 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: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4435 r_free = 0.4435 target = 0.181180 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3957 r_free = 0.3957 target = 0.141618 restraints weight = 75392.578| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.4022 r_free = 0.4022 target = 0.146609 restraints weight = 42867.456| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.4066 r_free = 0.4066 target = 0.150069 restraints weight = 27966.771| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.4096 r_free = 0.4096 target = 0.152497 restraints weight = 19924.180| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.4114 r_free = 0.4114 target = 0.154040 restraints weight = 15233.289| |-----------------------------------------------------------------------------| r_work (final): 0.4089 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6573 moved from start: 0.6338 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 29233 Z= 0.160 Angle : 0.721 10.718 39417 Z= 0.379 Chirality : 0.046 0.257 4306 Planarity : 0.005 0.076 5063 Dihedral : 4.873 80.662 3863 Min Nonbonded Distance : 2.224 Molprobity Statistics. All-atom Clashscore : 16.85 Ramachandran Plot: Outliers : 0.32 % Allowed : 8.69 % Favored : 90.99 % Rotamer: Outliers : 0.13 % Allowed : 0.35 % Favored : 99.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.29 (0.14), residues: 3475 helix: 0.40 (0.13), residues: 1638 sheet: -0.68 (0.27), residues: 358 loop : -2.40 (0.16), residues: 1479 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.016 0.001 ARG C 173 TYR 0.027 0.002 TYR A 88 PHE 0.026 0.002 PHE C 360 TRP 0.050 0.002 TRP A 201 HIS 0.016 0.001 HIS C 701 Details of bonding type rmsd covalent geometry : bond 0.00330 (29211) covalent geometry : angle 0.72122 (39405) hydrogen bonds : bond 0.03877 ( 1434) hydrogen bonds : angle 4.94526 ( 4152) metal coordination : bond 0.00410 ( 22) metal coordination : angle 1.27228 ( 12) ********************** 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 922 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 918 time to evaluate : 1.256 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: E 28 ASN cc_start: 0.7504 (t0) cc_final: 0.7273 (m-40) REVERT: A 20 GLN cc_start: 0.8817 (tp40) cc_final: 0.8326 (mm110) REVERT: A 22 LYS cc_start: 0.8521 (tppt) cc_final: 0.8009 (tppt) REVERT: A 27 GLN cc_start: 0.7986 (pt0) cc_final: 0.7596 (mp-120) REVERT: A 36 ILE cc_start: 0.7999 (pt) cc_final: 0.7645 (tp) REVERT: A 46 LYS cc_start: 0.7827 (mtmm) cc_final: 0.7271 (mtpp) REVERT: A 47 MET cc_start: 0.7702 (mmp) cc_final: 0.7334 (mmp) REVERT: A 55 TYR cc_start: 0.8380 (t80) cc_final: 0.7927 (t80) REVERT: A 57 ARG cc_start: 0.8234 (ttt180) cc_final: 0.7922 (ttp80) REVERT: A 76 ASN cc_start: 0.8177 (m110) cc_final: 0.7888 (m110) REVERT: A 83 GLN cc_start: 0.8643 (tp40) cc_final: 0.8258 (tp-100) REVERT: A 85 ILE cc_start: 0.8873 (mm) cc_final: 0.8631 (mm) REVERT: A 96 MET cc_start: 0.7622 (pmm) cc_final: 0.7380 (pmm) REVERT: A 102 GLU cc_start: 0.8181 (pm20) cc_final: 0.7747 (pm20) REVERT: A 103 GLN cc_start: 0.8206 (pm20) cc_final: 0.7715 (pm20) REVERT: A 105 TYR cc_start: 0.8196 (t80) cc_final: 0.7497 (t80) REVERT: A 112 GLN cc_start: 0.7167 (mp10) cc_final: 0.6679 (mp-120) REVERT: A 114 GLU cc_start: 0.7540 (mm-30) cc_final: 0.7286 (mm-30) REVERT: A 117 LEU cc_start: 0.8570 (mt) cc_final: 0.8251 (tt) REVERT: A 118 GLN cc_start: 0.8513 (pp30) cc_final: 0.7752 (pp30) REVERT: A 119 ARG cc_start: 0.8664 (mtt180) cc_final: 0.7626 (tpp80) REVERT: A 120 CYS cc_start: 0.8568 (m) cc_final: 0.8170 (p) REVERT: A 123 TYR cc_start: 0.8638 (t80) cc_final: 0.8185 (t80) REVERT: A 127 LYS cc_start: 0.9011 (mmpt) cc_final: 0.8668 (mmpt) REVERT: A 133 CYS cc_start: 0.8491 (p) cc_final: 0.7713 (t) REVERT: A 134 VAL cc_start: 0.8549 (t) cc_final: 0.8213 (p) REVERT: A 139 PHE cc_start: 0.8348 (t80) cc_final: 0.7858 (t80) REVERT: A 141 ASP cc_start: 0.8677 (t0) cc_final: 0.8319 (t0) REVERT: A 149 LYS cc_start: 0.8365 (tmmt) cc_final: 0.7833 (mttp) REVERT: A 153 LYS cc_start: 0.8946 (tttp) cc_final: 0.8396 (tttp) REVERT: A 155 MET cc_start: 0.8098 (tpp) cc_final: 0.7527 (tpp) REVERT: A 159 LYS cc_start: 0.9115 (mttt) cc_final: 0.8641 (mttt) REVERT: A 160 PHE cc_start: 0.8625 (t80) cc_final: 0.7974 (t80) REVERT: A 169 PHE cc_start: 0.8689 (t80) cc_final: 0.8313 (t80) REVERT: A 172 LEU cc_start: 0.8042 (mt) cc_final: 0.7749 (mt) REVERT: A 181 LEU cc_start: 0.9088 (mt) cc_final: 0.8745 (mt) REVERT: A 199 MET cc_start: 0.8800 (mpp) cc_final: 0.8291 (mpp) REVERT: A 201 TRP cc_start: 0.8482 (t60) cc_final: 0.8185 (t60) REVERT: A 211 GLN cc_start: 0.8333 (pm20) cc_final: 0.7755 (pm20) REVERT: A 212 TYR cc_start: 0.8227 (m-10) cc_final: 0.7761 (m-80) REVERT: A 219 GLN cc_start: 0.8749 (mm-40) cc_final: 0.8493 (tp40) REVERT: A 265 LYS cc_start: 0.8723 (tmmt) cc_final: 0.8340 (ptmm) REVERT: A 294 LYS cc_start: 0.8369 (mmtt) cc_final: 0.7913 (tptt) REVERT: A 296 TYR cc_start: 0.7725 (m-80) cc_final: 0.6566 (m-80) REVERT: A 298 LEU cc_start: 0.8663 (mt) cc_final: 0.8382 (mt) REVERT: A 350 PHE cc_start: 0.8104 (t80) cc_final: 0.7501 (t80) REVERT: A 353 PHE cc_start: 0.8980 (t80) cc_final: 0.8735 (t80) REVERT: A 356 GLN cc_start: 0.8312 (tp-100) cc_final: 0.7980 (tp-100) REVERT: A 358 ASN cc_start: 0.9021 (m110) cc_final: 0.8633 (m110) REVERT: A 363 LYS cc_start: 0.9183 (mmtt) cc_final: 0.8693 (mptt) REVERT: A 408 GLU cc_start: 0.7832 (pm20) cc_final: 0.7423 (pm20) REVERT: A 430 CYS cc_start: 0.7974 (m) cc_final: 0.7584 (m) REVERT: A 434 MET cc_start: 0.6287 (mtm) cc_final: 0.5717 (mtm) REVERT: A 443 PHE cc_start: 0.7989 (t80) cc_final: 0.7598 (t80) REVERT: A 573 TRP cc_start: 0.6752 (p90) cc_final: 0.4890 (p90) REVERT: A 585 LYS cc_start: 0.7995 (tptm) cc_final: 0.7392 (mmmt) REVERT: A 586 LEU cc_start: 0.8660 (mt) cc_final: 0.8327 (mt) REVERT: G 340 ARG cc_start: 0.4103 (pmt170) cc_final: 0.3282 (ptt-90) REVERT: G 403 GLU cc_start: 0.6295 (tp30) cc_final: 0.5820 (tp30) REVERT: G 479 MET cc_start: 0.7969 (tpp) cc_final: 0.7344 (tpp) REVERT: G 487 PHE cc_start: 0.8982 (m-80) cc_final: 0.8500 (m-80) REVERT: G 489 GLU cc_start: 0.8685 (tm-30) cc_final: 0.8452 (tm-30) REVERT: G 494 PHE cc_start: 0.8660 (m-10) cc_final: 0.8404 (m-10) REVERT: G 525 MET cc_start: 0.8185 (mmm) cc_final: 0.7545 (mmm) REVERT: G 531 LEU cc_start: 0.8815 (mt) cc_final: 0.8594 (mt) REVERT: G 532 LYS cc_start: 0.8912 (mmmt) cc_final: 0.8416 (mmmt) REVERT: G 546 GLU cc_start: 0.8074 (mm-30) cc_final: 0.7469 (mt-10) REVERT: C 26 ASP cc_start: 0.8730 (t0) cc_final: 0.8313 (t0) REVERT: C 38 LYS cc_start: 0.8940 (mtmt) cc_final: 0.8394 (mmmm) REVERT: C 39 ASN cc_start: 0.8929 (m-40) cc_final: 0.8253 (t0) REVERT: C 45 GLN cc_start: 0.8713 (mt0) cc_final: 0.8116 (mt0) REVERT: C 47 LYS cc_start: 0.8770 (mppt) cc_final: 0.8501 (mmtm) REVERT: C 48 ASN cc_start: 0.8525 (t0) cc_final: 0.8281 (t0) REVERT: C 54 PHE cc_start: 0.8042 (m-10) cc_final: 0.6957 (m-10) REVERT: C 56 GLU cc_start: 0.8846 (mt-10) cc_final: 0.8068 (pt0) REVERT: C 58 TYR cc_start: 0.8545 (t80) cc_final: 0.7535 (t80) REVERT: C 59 ARG cc_start: 0.8338 (ttp80) cc_final: 0.8002 (ttp-170) REVERT: C 60 ASN cc_start: 0.8565 (m-40) cc_final: 0.8201 (m110) REVERT: C 62 TYR cc_start: 0.8616 (t80) cc_final: 0.8102 (t80) REVERT: C 64 MET cc_start: 0.8599 (mtp) cc_final: 0.7890 (mtp) REVERT: C 71 GLU cc_start: 0.8362 (pm20) cc_final: 0.8040 (pm20) REVERT: C 72 LYS cc_start: 0.9152 (ptpp) cc_final: 0.8531 (ptpt) REVERT: C 73 LEU cc_start: 0.8597 (tp) cc_final: 0.8315 (tp) REVERT: C 77 LEU cc_start: 0.9110 (tp) cc_final: 0.8825 (tp) REVERT: C 78 ARG cc_start: 0.9027 (ttm110) cc_final: 0.8579 (ttp80) REVERT: C 83 GLU cc_start: 0.8266 (tm-30) cc_final: 0.7926 (tp30) REVERT: C 88 LYS cc_start: 0.8936 (mptt) cc_final: 0.8663 (mmmt) REVERT: C 100 ASN cc_start: 0.8523 (m110) cc_final: 0.8059 (m110) REVERT: C 101 PHE cc_start: 0.8488 (t80) cc_final: 0.8167 (t80) REVERT: C 111 ASP cc_start: 0.8864 (m-30) cc_final: 0.8638 (m-30) REVERT: C 113 GLN cc_start: 0.8699 (tt0) cc_final: 0.8394 (tt0) REVERT: C 116 MET cc_start: 0.7535 (ptm) cc_final: 0.6994 (ptm) REVERT: C 118 MET cc_start: 0.8468 (tpp) cc_final: 0.8091 (tmm) REVERT: C 122 ILE cc_start: 0.9033 (tt) cc_final: 0.8509 (tp) REVERT: C 124 MET cc_start: 0.7252 (ppp) cc_final: 0.6118 (tmm) REVERT: C 125 TYR cc_start: 0.7683 (t80) cc_final: 0.7292 (t80) REVERT: C 128 ARG cc_start: 0.8564 (mmt90) cc_final: 0.7785 (tpp-160) REVERT: C 129 VAL cc_start: 0.8463 (m) cc_final: 0.8016 (m) REVERT: C 133 GLN cc_start: 0.8763 (pt0) cc_final: 0.8520 (pt0) REVERT: C 149 ASP cc_start: 0.8529 (m-30) cc_final: 0.8177 (m-30) REVERT: C 150 GLN cc_start: 0.8320 (tm-30) cc_final: 0.7445 (tm-30) REVERT: C 153 ARG cc_start: 0.8303 (mmm160) cc_final: 0.7811 (mmm160) REVERT: C 154 TYR cc_start: 0.8346 (t80) cc_final: 0.7755 (t80) REVERT: C 158 ARG cc_start: 0.8680 (tpt-90) cc_final: 0.7997 (tpt-90) REVERT: C 159 ASP cc_start: 0.8475 (p0) cc_final: 0.8065 (p0) REVERT: C 162 ARG cc_start: 0.9099 (ptm160) cc_final: 0.8336 (ttp80) REVERT: C 163 GLN cc_start: 0.9049 (mm-40) cc_final: 0.8618 (pp30) REVERT: C 165 LEU cc_start: 0.9180 (mt) cc_final: 0.8945 (pp) REVERT: C 168 MET cc_start: 0.9130 (ptp) cc_final: 0.8899 (ptp) REVERT: C 184 ARG cc_start: 0.8556 (ptt-90) cc_final: 0.8271 (ptm-80) REVERT: C 185 ASN cc_start: 0.8471 (t0) cc_final: 0.7724 (t0) REVERT: C 188 GLN cc_start: 0.8403 (pt0) cc_final: 0.7883 (pp30) REVERT: C 189 MET cc_start: 0.8615 (ptt) cc_final: 0.8194 (ptp) REVERT: C 191 MET cc_start: 0.8425 (ppp) cc_final: 0.7914 (ppp) REVERT: C 198 ARG cc_start: 0.7940 (ptm160) cc_final: 0.5885 (ptm160) REVERT: C 202 GLU cc_start: 0.8626 (mm-30) cc_final: 0.7807 (mm-30) REVERT: C 203 GLU cc_start: 0.8130 (pp20) cc_final: 0.7632 (pp20) REVERT: C 205 PHE cc_start: 0.8614 (t80) cc_final: 0.8077 (t80) REVERT: C 206 GLU cc_start: 0.8561 (mm-30) cc_final: 0.7208 (mp0) REVERT: C 209 PHE cc_start: 0.8886 (t80) cc_final: 0.8559 (t80) REVERT: C 212 MET cc_start: 0.8643 (ppp) cc_final: 0.8378 (ppp) REVERT: C 216 PHE cc_start: 0.8717 (t80) cc_final: 0.8427 (t80) REVERT: C 217 PHE cc_start: 0.8747 (m-10) cc_final: 0.7795 (m-80) REVERT: C 219 MET cc_start: 0.8618 (mmp) cc_final: 0.8274 (mmp) REVERT: C 220 GLU cc_start: 0.8904 (pt0) cc_final: 0.8216 (pp20) REVERT: C 224 PHE cc_start: 0.8329 (m-10) cc_final: 0.7787 (m-10) REVERT: C 238 GLU cc_start: 0.8896 (tp30) cc_final: 0.8415 (tp30) REVERT: C 241 ILE cc_start: 0.9145 (mt) cc_final: 0.8932 (tt) REVERT: C 244 GLU cc_start: 0.8791 (mm-30) cc_final: 0.8316 (tp30) REVERT: C 246 GLU cc_start: 0.8677 (tm-30) cc_final: 0.7704 (tm-30) REVERT: C 250 HIS cc_start: 0.8998 (m90) cc_final: 0.8508 (m90) REVERT: C 253 ASP cc_start: 0.9018 (t70) cc_final: 0.8713 (t70) REVERT: C 255 SER cc_start: 0.8896 (m) cc_final: 0.8124 (p) REVERT: C 258 GLU cc_start: 0.8708 (mp0) cc_final: 0.8334 (mp0) REVERT: C 260 ILE cc_start: 0.8700 (mm) cc_final: 0.8317 (tp) REVERT: C 262 LYS cc_start: 0.8850 (tmtt) cc_final: 0.8590 (tmtt) REVERT: C 267 GLU cc_start: 0.7738 (tp30) cc_final: 0.7034 (tp30) REVERT: C 271 LYS cc_start: 0.8993 (tmtt) cc_final: 0.8686 (tmtt) REVERT: C 272 HIS cc_start: 0.8914 (m-70) cc_final: 0.8306 (m-70) REVERT: C 295 ASP cc_start: 0.8306 (t0) cc_final: 0.7553 (t0) REVERT: C 299 MET cc_start: 0.9280 (mmp) cc_final: 0.8847 (mmm) REVERT: C 301 LYS cc_start: 0.8874 (pttm) cc_final: 0.8487 (pptt) REVERT: C 303 PHE cc_start: 0.9181 (m-80) cc_final: 0.8331 (m-80) REVERT: C 313 MET cc_start: 0.8746 (ptm) cc_final: 0.8265 (tmm) REVERT: C 317 MET cc_start: 0.8754 (ppp) cc_final: 0.8449 (ppp) REVERT: C 321 LEU cc_start: 0.8692 (tp) cc_final: 0.8445 (tp) REVERT: C 322 ARG cc_start: 0.8515 (mtm-85) cc_final: 0.8152 (ptt-90) REVERT: C 340 ASP cc_start: 0.8254 (m-30) cc_final: 0.7472 (m-30) REVERT: C 343 GLN cc_start: 0.8735 (mt0) cc_final: 0.8373 (mt0) REVERT: C 347 ASP cc_start: 0.8841 (m-30) cc_final: 0.8389 (m-30) REVERT: C 349 LYS cc_start: 0.9507 (pptt) cc_final: 0.9212 (pptt) REVERT: C 351 ARG cc_start: 0.9068 (ptm-80) cc_final: 0.7912 (ptt-90) REVERT: C 354 ARG cc_start: 0.9197 (ptt90) cc_final: 0.8574 (ptt-90) REVERT: C 355 PHE cc_start: 0.9176 (m-10) cc_final: 0.8790 (m-10) REVERT: C 361 ASN cc_start: 0.8801 (m-40) cc_final: 0.8271 (p0) REVERT: C 365 LEU cc_start: 0.9196 (tp) cc_final: 0.8926 (tp) REVERT: C 367 LYS cc_start: 0.8812 (pttt) cc_final: 0.8316 (pttp) REVERT: C 368 GLN cc_start: 0.9037 (pt0) cc_final: 0.8756 (pp30) REVERT: C 370 ILE cc_start: 0.9288 (pt) cc_final: 0.8689 (pt) REVERT: C 373 ASP cc_start: 0.8283 (t70) cc_final: 0.7918 (t0) REVERT: C 374 PHE cc_start: 0.8691 (m-10) cc_final: 0.8472 (m-80) REVERT: C 378 LEU cc_start: 0.9012 (mt) cc_final: 0.8699 (mt) REVERT: C 391 PHE cc_start: 0.8721 (t80) cc_final: 0.8215 (t80) REVERT: C 411 ILE cc_start: 0.8694 (pt) cc_final: 0.8444 (pt) REVERT: C 413 ASP cc_start: 0.8241 (m-30) cc_final: 0.7376 (m-30) REVERT: C 414 LYS cc_start: 0.8628 (mmtt) cc_final: 0.8370 (pttm) REVERT: C 416 MET cc_start: 0.8295 (ppp) cc_final: 0.7803 (ppp) REVERT: C 420 ARG cc_start: 0.8605 (tpp80) cc_final: 0.8159 (mmm-85) REVERT: C 432 TYR cc_start: 0.8129 (t80) cc_final: 0.7749 (t80) REVERT: C 434 GLN cc_start: 0.8708 (mt0) cc_final: 0.8276 (mt0) REVERT: C 450 SER cc_start: 0.7589 (t) cc_final: 0.7299 (p) REVERT: C 484 MET cc_start: 0.6289 (ttt) cc_final: 0.5878 (ttt) REVERT: C 489 GLN cc_start: 0.8310 (pt0) cc_final: 0.8039 (pp30) REVERT: C 529 ARG cc_start: 0.9042 (tpp-160) cc_final: 0.8783 (tpp-160) REVERT: C 536 ARG cc_start: 0.8829 (ttt180) cc_final: 0.8624 (mtm-85) REVERT: C 599 MET cc_start: 0.7483 (mpp) cc_final: 0.6749 (mpp) REVERT: C 603 MET cc_start: 0.8897 (mmp) cc_final: 0.8201 (ptm) REVERT: C 625 ARG cc_start: 0.8466 (mtp180) cc_final: 0.8221 (tpt90) REVERT: C 659 PHE cc_start: 0.7757 (m-10) cc_final: 0.7513 (m-10) REVERT: C 688 ARG cc_start: 0.9280 (mmm160) cc_final: 0.8967 (mmm160) REVERT: C 694 LYS cc_start: 0.9157 (ptpt) cc_final: 0.8853 (pttm) REVERT: C 700 LYS cc_start: 0.8821 (pttm) cc_final: 0.8557 (ptpp) REVERT: C 734 PHE cc_start: 0.8227 (p90) cc_final: 0.6938 (p90) REVERT: B 12 GLU cc_start: 0.8176 (mp0) cc_final: 0.7838 (mp0) REVERT: B 13 TYR cc_start: 0.8540 (t80) cc_final: 0.8175 (t80) REVERT: B 15 VAL cc_start: 0.8964 (p) cc_final: 0.8715 (m) REVERT: B 19 GLU cc_start: 0.8411 (tm-30) cc_final: 0.8188 (tm-30) REVERT: B 20 GLN cc_start: 0.8901 (tp40) cc_final: 0.8532 (tp40) REVERT: B 22 LYS cc_start: 0.8636 (tppt) cc_final: 0.7881 (tppt) REVERT: B 26 GLU cc_start: 0.8313 (mt-10) cc_final: 0.8032 (mt-10) REVERT: B 28 GLN cc_start: 0.8767 (OUTLIER) cc_final: 0.8463 (tm-30) REVERT: B 29 LEU cc_start: 0.7437 (tp) cc_final: 0.7144 (tp) REVERT: B 45 HIS cc_start: 0.6783 (m170) cc_final: 0.6291 (m-70) REVERT: B 47 MET cc_start: 0.6821 (tmm) cc_final: 0.6437 (tmm) REVERT: B 49 LEU cc_start: 0.7964 (mt) cc_final: 0.7555 (mt) REVERT: B 62 SER cc_start: 0.8316 (p) cc_final: 0.8113 (p) REVERT: B 73 HIS cc_start: 0.7647 (m-70) cc_final: 0.7141 (m-70) REVERT: B 74 LEU cc_start: 0.8821 (mp) cc_final: 0.8408 (mm) REVERT: B 75 ARG cc_start: 0.8333 (mmt90) cc_final: 0.7656 (mpt180) REVERT: B 78 ASP cc_start: 0.7815 (t70) cc_final: 0.7601 (t70) REVERT: B 96 MET cc_start: 0.7569 (pmm) cc_final: 0.7034 (pmm) REVERT: B 103 GLN cc_start: 0.8216 (tp40) cc_final: 0.7024 (tp40) REVERT: B 104 LEU cc_start: 0.8706 (tp) cc_final: 0.8432 (tp) REVERT: B 107 THR cc_start: 0.8775 (m) cc_final: 0.8121 (p) REVERT: B 111 LEU cc_start: 0.8438 (mt) cc_final: 0.8070 (mp) REVERT: B 112 GLN cc_start: 0.5904 (mp10) cc_final: 0.5584 (mp10) REVERT: B 115 ASP cc_start: 0.8055 (m-30) cc_final: 0.7836 (m-30) REVERT: B 120 CYS cc_start: 0.8335 (m) cc_final: 0.7783 (p) REVERT: B 122 GLU cc_start: 0.8180 (pp20) cc_final: 0.7766 (pp20) REVERT: B 124 LEU cc_start: 0.8150 (mt) cc_final: 0.7773 (mt) REVERT: B 127 LYS cc_start: 0.9038 (mmtt) cc_final: 0.8695 (mmtt) REVERT: B 135 ARG cc_start: 0.8258 (ttp-110) cc_final: 0.7961 (ttp-110) REVERT: B 136 LEU cc_start: 0.8383 (mp) cc_final: 0.7909 (mp) REVERT: B 141 ASP cc_start: 0.8667 (t70) cc_final: 0.8351 (t70) REVERT: B 146 GLU cc_start: 0.7827 (pm20) cc_final: 0.7602 (pm20) REVERT: B 149 LYS cc_start: 0.8617 (tttt) cc_final: 0.8398 (tttt) REVERT: B 153 LYS cc_start: 0.8930 (tttt) cc_final: 0.8371 (tptt) REVERT: B 155 MET cc_start: 0.8315 (tpp) cc_final: 0.7855 (tpp) REVERT: B 157 GLU cc_start: 0.8300 (mm-30) cc_final: 0.7461 (mm-30) REVERT: B 158 HIS cc_start: 0.8240 (t-90) cc_final: 0.8004 (t-90) REVERT: B 163 VAL cc_start: 0.8731 (m) cc_final: 0.8518 (m) REVERT: B 166 GLN cc_start: 0.8019 (mp10) cc_final: 0.7653 (mp10) REVERT: B 169 PHE cc_start: 0.8856 (t80) cc_final: 0.8300 (t80) REVERT: B 170 MET cc_start: 0.8267 (mpp) cc_final: 0.7938 (mpp) REVERT: B 171 GLN cc_start: 0.8983 (pt0) cc_final: 0.8599 (pp30) REVERT: B 178 ILE cc_start: 0.8467 (pt) cc_final: 0.7947 (mm) REVERT: B 195 ARG cc_start: 0.8754 (ttp-170) cc_final: 0.7939 (ttp80) REVERT: B 199 MET cc_start: 0.8875 (mmp) cc_final: 0.8609 (mmm) REVERT: B 202 LEU cc_start: 0.8911 (mt) cc_final: 0.8482 (pp) REVERT: B 208 SER cc_start: 0.8382 (p) cc_final: 0.8153 (p) REVERT: B 212 TYR cc_start: 0.7993 (m-10) cc_final: 0.7728 (m-80) REVERT: B 250 TYR cc_start: 0.7862 (t80) cc_final: 0.7604 (t80) REVERT: B 256 PHE cc_start: 0.7123 (t80) cc_final: 0.6782 (t80) REVERT: B 260 ARG cc_start: 0.4722 (mpt180) cc_final: 0.3450 (mmt-90) REVERT: B 265 LYS cc_start: 0.7809 (mmmm) cc_final: 0.7561 (mmmm) REVERT: B 296 TYR cc_start: 0.8384 (m-80) cc_final: 0.7084 (m-80) REVERT: B 306 HIS cc_start: 0.8421 (m90) cc_final: 0.8131 (m90) REVERT: B 352 TRP cc_start: 0.8600 (t60) cc_final: 0.7987 (t60) REVERT: B 353 PHE cc_start: 0.8684 (t80) cc_final: 0.7938 (t80) REVERT: B 357 GLN cc_start: 0.8240 (mp10) cc_final: 0.7903 (mp10) REVERT: B 361 PHE cc_start: 0.8046 (m-10) cc_final: 0.7516 (m-10) REVERT: B 366 MET cc_start: 0.8748 (mtm) cc_final: 0.8231 (mtm) REVERT: B 368 PHE cc_start: 0.8383 (m-80) cc_final: 0.7872 (m-80) REVERT: B 372 LYS cc_start: 0.8924 (mttt) cc_final: 0.8660 (mttt) REVERT: B 375 LEU cc_start: 0.8442 (mt) cc_final: 0.7991 (mt) REVERT: B 408 GLU cc_start: 0.7679 (pm20) cc_final: 0.6928 (pm20) REVERT: B 573 TRP cc_start: 0.7097 (p90) cc_final: 0.6355 (p90) REVERT: H 425 LEU cc_start: 0.5194 (tt) cc_final: 0.4958 (mt) REVERT: H 480 LYS cc_start: 0.9027 (mttp) cc_final: 0.8487 (mttt) REVERT: H 487 PHE cc_start: 0.9005 (m-10) cc_final: 0.8388 (m-10) REVERT: H 490 THR cc_start: 0.8497 (p) cc_final: 0.7849 (p) REVERT: H 494 PHE cc_start: 0.8855 (m-10) cc_final: 0.7763 (m-10) REVERT: H 532 LYS cc_start: 0.9090 (mmmt) cc_final: 0.8784 (tptp) REVERT: H 534 ARG cc_start: 0.8262 (ttt90) cc_final: 0.8009 (ttt90) REVERT: H 542 ARG cc_start: 0.8497 (ttp80) cc_final: 0.7887 (ttp80) REVERT: H 551 LYS cc_start: 0.8308 (pptt) cc_final: 0.7793 (pttm) REVERT: F 31 ASN cc_start: 0.8360 (t0) cc_final: 0.7980 (m110) REVERT: F 38 LYS cc_start: 0.8420 (tptt) cc_final: 0.7790 (mtmm) REVERT: F 39 ASN cc_start: 0.8273 (m-40) cc_final: 0.7943 (m-40) REVERT: F 42 GLN cc_start: 0.8681 (mt0) cc_final: 0.7837 (mp10) REVERT: F 44 ILE cc_start: 0.8988 (tt) cc_final: 0.8727 (pt) REVERT: F 45 GLN cc_start: 0.8588 (mm110) cc_final: 0.8106 (mm-40) REVERT: F 46 ARG cc_start: 0.8549 (mtt180) cc_final: 0.7971 (mtt90) REVERT: F 47 LYS cc_start: 0.8781 (mmmt) cc_final: 0.8375 (tptp) REVERT: F 53 SER cc_start: 0.8238 (p) cc_final: 0.7745 (p) REVERT: F 54 PHE cc_start: 0.7745 (m-10) cc_final: 0.7411 (m-10) REVERT: F 55 GLU cc_start: 0.8548 (mp0) cc_final: 0.7909 (mp0) REVERT: F 56 GLU cc_start: 0.8114 (pt0) cc_final: 0.7202 (pp20) REVERT: F 57 LEU cc_start: 0.8643 (mt) cc_final: 0.7269 (mt) REVERT: F 58 TYR cc_start: 0.8435 (t80) cc_final: 0.8100 (t80) REVERT: F 59 ARG cc_start: 0.8578 (mtp180) cc_final: 0.8035 (mmm-85) REVERT: F 60 ASN cc_start: 0.8447 (m-40) cc_final: 0.8036 (m110) REVERT: F 64 MET cc_start: 0.8670 (mtt) cc_final: 0.8185 (mtt) REVERT: F 68 LYS cc_start: 0.8962 (mmpt) cc_final: 0.8705 (mmtt) REVERT: F 69 HIS cc_start: 0.8640 (m90) cc_final: 0.8267 (m90) REVERT: F 72 LYS cc_start: 0.8937 (pptt) cc_final: 0.7871 (ptpt) REVERT: F 77 LEU cc_start: 0.9031 (tp) cc_final: 0.8798 (tp) REVERT: F 78 ARG cc_start: 0.8978 (ttt180) cc_final: 0.8668 (ttm-80) REVERT: F 79 GLU cc_start: 0.8574 (tm-30) cc_final: 0.8229 (tm-30) REVERT: F 111 ASP cc_start: 0.8161 (m-30) cc_final: 0.7799 (m-30) REVERT: F 112 HIS cc_start: 0.7777 (t-170) cc_final: 0.7556 (t-170) REVERT: F 113 GLN cc_start: 0.8472 (tt0) cc_final: 0.8167 (tt0) REVERT: F 116 MET cc_start: 0.8003 (mtp) cc_final: 0.7297 (mmm) REVERT: F 118 MET cc_start: 0.8628 (mmp) cc_final: 0.8281 (mmm) REVERT: F 121 ASP cc_start: 0.8429 (m-30) cc_final: 0.8133 (m-30) REVERT: F 126 MET cc_start: 0.8123 (ttp) cc_final: 0.7209 (tmm) REVERT: F 128 ARG cc_start: 0.8059 (tpp80) cc_final: 0.7763 (tpp80) REVERT: F 133 GLN cc_start: 0.8838 (tt0) cc_final: 0.8535 (tt0) REVERT: F 140 TYR cc_start: 0.8759 (t80) cc_final: 0.8515 (t80) REVERT: F 141 ASN cc_start: 0.8043 (m-40) cc_final: 0.7664 (m110) REVERT: F 145 ILE cc_start: 0.7659 (tt) cc_final: 0.7191 (pt) REVERT: F 149 ASP cc_start: 0.7582 (m-30) cc_final: 0.7336 (m-30) REVERT: F 154 TYR cc_start: 0.7557 (t80) cc_final: 0.7042 (t80) REVERT: F 162 ARG cc_start: 0.8763 (ptm160) cc_final: 0.8430 (ptm160) REVERT: F 163 GLN cc_start: 0.8582 (mm-40) cc_final: 0.8341 (pp30) REVERT: F 165 LEU cc_start: 0.9186 (mt) cc_final: 0.8715 (pp) REVERT: F 171 ARG cc_start: 0.8707 (ptm160) cc_final: 0.8103 (ptm-80) REVERT: F 180 ARG cc_start: 0.8546 (ptp-110) cc_final: 0.7993 (mtp180) REVERT: F 185 ASN cc_start: 0.8613 (m110) cc_final: 0.7983 (m-40) REVERT: F 189 MET cc_start: 0.8247 (ppp) cc_final: 0.7746 (ppp) REVERT: F 190 LEU cc_start: 0.8515 (tp) cc_final: 0.8301 (tp) REVERT: F 191 MET cc_start: 0.8543 (tpt) cc_final: 0.8024 (tpp) REVERT: F 193 LEU cc_start: 0.8788 (mt) cc_final: 0.8298 (mt) REVERT: F 199 SER cc_start: 0.8528 (m) cc_final: 0.8008 (p) REVERT: F 201 TYR cc_start: 0.8455 (t80) cc_final: 0.7997 (t80) REVERT: F 203 GLU cc_start: 0.7698 (pp20) cc_final: 0.7202 (pp20) REVERT: F 204 ASP cc_start: 0.7729 (p0) cc_final: 0.7391 (p0) REVERT: F 215 GLU cc_start: 0.8555 (pp20) cc_final: 0.8270 (pp20) REVERT: F 216 PHE cc_start: 0.8405 (t80) cc_final: 0.8085 (t80) REVERT: F 219 MET cc_start: 0.8799 (mmp) cc_final: 0.8522 (mmt) REVERT: F 234 ILE cc_start: 0.8875 (pt) cc_final: 0.8657 (pt) REVERT: F 235 LYS cc_start: 0.8848 (mmmt) cc_final: 0.8406 (mmtp) REVERT: F 238 GLU cc_start: 0.8323 (tp30) cc_final: 0.7385 (tp30) REVERT: F 242 ASN cc_start: 0.8570 (m-40) cc_final: 0.7799 (m-40) REVERT: F 245 ILE cc_start: 0.8162 (mt) cc_final: 0.7605 (mt) REVERT: F 246 GLU cc_start: 0.7901 (pp20) cc_final: 0.7598 (tm-30) REVERT: F 249 MET cc_start: 0.8738 (mtt) cc_final: 0.8236 (mmm) REVERT: F 250 HIS cc_start: 0.8642 (m-70) cc_final: 0.7985 (m90) REVERT: F 253 ASP cc_start: 0.8142 (t0) cc_final: 0.7852 (t0) REVERT: F 262 LYS cc_start: 0.9140 (tmmt) cc_final: 0.8927 (tmtt) REVERT: F 265 GLU cc_start: 0.8312 (tt0) cc_final: 0.7901 (tt0) REVERT: F 286 HIS cc_start: 0.8256 (t-90) cc_final: 0.7757 (t70) REVERT: F 287 MET cc_start: 0.8312 (ttp) cc_final: 0.7551 (ttp) REVERT: F 288 LEU cc_start: 0.8806 (mt) cc_final: 0.8497 (mt) REVERT: F 290 ASN cc_start: 0.8693 (m110) cc_final: 0.7766 (m110) REVERT: F 294 GLU cc_start: 0.8047 (pm20) cc_final: 0.7785 (pm20) REVERT: F 295 ASP cc_start: 0.8479 (t70) cc_final: 0.7546 (t0) REVERT: F 296 LEU cc_start: 0.8504 (mt) cc_final: 0.8285 (tp) REVERT: F 299 MET cc_start: 0.9064 (mmp) cc_final: 0.8476 (mmm) REVERT: F 302 LEU cc_start: 0.9118 (mt) cc_final: 0.8715 (mt) REVERT: F 303 PHE cc_start: 0.8568 (m-10) cc_final: 0.7884 (m-80) REVERT: F 310 LEU cc_start: 0.9081 (mp) cc_final: 0.8734 (mm) REVERT: F 313 MET cc_start: 0.8962 (ptt) cc_final: 0.8615 (ptt) REVERT: F 314 CYS cc_start: 0.8650 (p) cc_final: 0.7354 (p) REVERT: F 317 MET cc_start: 0.8598 (ppp) cc_final: 0.8152 (ppp) REVERT: F 328 LEU cc_start: 0.8970 (tp) cc_final: 0.8717 (tp) REVERT: F 337 ASN cc_start: 0.8349 (t0) cc_final: 0.7941 (t0) REVERT: F 340 ASP cc_start: 0.8454 (m-30) cc_final: 0.7845 (m-30) REVERT: F 342 ILE cc_start: 0.9337 (tt) cc_final: 0.8908 (pt) REVERT: F 343 GLN cc_start: 0.9145 (mm-40) cc_final: 0.8455 (mm110) REVERT: F 349 LYS cc_start: 0.9151 (pptt) cc_final: 0.8671 (ptmm) REVERT: F 351 ARG cc_start: 0.8780 (ptm-80) cc_final: 0.8030 (ptt180) REVERT: F 354 ARG cc_start: 0.8807 (ptp-170) cc_final: 0.8186 (ptp90) REVERT: F 361 ASN cc_start: 0.8531 (m-40) cc_final: 0.7923 (p0) REVERT: F 374 PHE cc_start: 0.8412 (m-10) cc_final: 0.8171 (m-80) REVERT: F 376 TYR cc_start: 0.7830 (t80) cc_final: 0.7347 (t80) REVERT: F 387 TYR cc_start: 0.8844 (m-10) cc_final: 0.8620 (m-10) REVERT: F 409 GLU cc_start: 0.8368 (tm-30) cc_final: 0.7752 (tm-30) REVERT: F 412 LEU cc_start: 0.9094 (mt) cc_final: 0.8853 (mt) REVERT: F 413 ASP cc_start: 0.8503 (m-30) cc_final: 0.7621 (m-30) REVERT: F 416 MET cc_start: 0.7936 (ppp) cc_final: 0.7681 (ppp) REVERT: F 429 GLU cc_start: 0.8439 (pp20) cc_final: 0.8040 (pp20) REVERT: F 433 LYS cc_start: 0.8994 (pttt) cc_final: 0.8720 (pttm) REVERT: F 450 SER cc_start: 0.8848 (t) cc_final: 0.8402 (p) REVERT: F 453 ASN cc_start: 0.9128 (m110) cc_final: 0.8879 (m110) REVERT: F 454 MET cc_start: 0.8737 (ptt) cc_final: 0.8371 (ptp) REVERT: F 455 ILE cc_start: 0.9313 (mt) cc_final: 0.8654 (mt) REVERT: F 459 LYS cc_start: 0.8639 (mtpt) cc_final: 0.8323 (mttt) REVERT: F 473 MET cc_start: 0.7958 (mmm) cc_final: 0.7713 (mmm) REVERT: F 484 MET cc_start: 0.7784 (ttt) cc_final: 0.7332 (tpt) REVERT: F 539 TYR cc_start: 0.6479 (t80) cc_final: 0.5888 (t80) REVERT: F 593 GLN cc_start: 0.3117 (OUTLIER) cc_final: 0.2413 (pp30) REVERT: F 599 MET cc_start: 0.7822 (mpp) cc_final: 0.7499 (mpp) REVERT: F 624 GLU cc_start: 0.8414 (tm-30) cc_final: 0.8173 (tm-30) REVERT: F 629 ARG cc_start: 0.8597 (ttm110) cc_final: 0.8336 (ptp-110) REVERT: F 631 LEU cc_start: 0.8841 (mt) cc_final: 0.8521 (pp) REVERT: F 699 ARG cc_start: 0.8829 (ttm110) cc_final: 0.8306 (mtt180) REVERT: F 702 GLU cc_start: 0.8926 (mt-10) cc_final: 0.8667 (mt-10) REVERT: F 711 MET cc_start: 0.2520 (mmm) cc_final: 0.1162 (mmm) REVERT: D 25 LYS cc_start: 0.8382 (tptp) cc_final: 0.8071 (mmtm) outliers start: 4 outliers final: 0 residues processed: 921 average time/residue: 0.1922 time to fit residues: 270.8146 Evaluate side-chains 865 residues out of total 3179 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 863 time to evaluate : 0.933 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 4 optimal weight: 40.0000 chunk 185 optimal weight: 1.9990 chunk 105 optimal weight: 1.9990 chunk 309 optimal weight: 3.9990 chunk 325 optimal weight: 0.0060 chunk 8 optimal weight: 0.8980 chunk 132 optimal weight: 0.2980 chunk 33 optimal weight: 0.6980 chunk 119 optimal weight: 1.9990 chunk 16 optimal weight: 1.9990 chunk 149 optimal weight: 2.9990 overall best weight: 0.7798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 291 GLN ** 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 286 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 368 GLN ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 593 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 701 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 219 GLN B 316 ASN B 356 GLN ** F 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 228 ASN F 281 ASN F 443 ASN ** F 551 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 593 GLN ** F 606 ASN ** 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: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4408 r_free = 0.4408 target = 0.179864 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3938 r_free = 0.3938 target = 0.140348 restraints weight = 76310.672| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.4001 r_free = 0.4001 target = 0.145226 restraints weight = 43274.989| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.4044 r_free = 0.4044 target = 0.148645 restraints weight = 28226.151| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.4073 r_free = 0.4073 target = 0.151028 restraints weight = 20122.918| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.4090 r_free = 0.4090 target = 0.152399 restraints weight = 15448.929| |-----------------------------------------------------------------------------| r_work (final): 0.4066 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6598 moved from start: 0.6490 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 29233 Z= 0.170 Angle : 0.713 9.562 39417 Z= 0.377 Chirality : 0.046 0.237 4306 Planarity : 0.005 0.100 5063 Dihedral : 4.860 79.692 3863 Min Nonbonded Distance : 2.291 Molprobity Statistics. All-atom Clashscore : 17.13 Ramachandran Plot: Outliers : 0.29 % Allowed : 8.92 % Favored : 90.79 % Rotamer: Outliers : 0.09 % Allowed : 0.38 % Favored : 99.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.27 (0.14), residues: 3475 helix: 0.42 (0.13), residues: 1640 sheet: -0.76 (0.27), residues: 363 loop : -2.39 (0.16), residues: 1472 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG C 247 TYR 0.030 0.002 TYR A 88 PHE 0.025 0.002 PHE C 360 TRP 0.048 0.002 TRP A 201 HIS 0.015 0.001 HIS C 701 Details of bonding type rmsd covalent geometry : bond 0.00343 (29211) covalent geometry : angle 0.71216 (39405) hydrogen bonds : bond 0.03879 ( 1434) hydrogen bonds : angle 4.94068 ( 4152) metal coordination : bond 0.00539 ( 22) metal coordination : angle 2.36475 ( 12) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6856.44 seconds wall clock time: 119 minutes 10.53 seconds (7150.53 seconds total)