Starting phenix.real_space_refine on Sat Feb 7 13:25:04 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9c59_45208/02_2026/9c59_45208.cif Found real_map, /net/cci-nas-00/data/ceres_data/9c59_45208/02_2026/9c59_45208.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/9c59_45208/02_2026/9c59_45208.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9c59_45208/02_2026/9c59_45208.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9c59_45208/02_2026/9c59_45208.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9c59_45208/02_2026/9c59_45208.map" } resolution = 4.3 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= 0.027 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 12 5.49 5 Mg 4 5.21 5 S 176 5.16 5 C 21530 2.51 5 N 5750 2.21 5 O 6258 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 74 residue(s): 0.04s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5952/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 33730 Number of models: 1 Model: "" Number of chains: 9 Chain: "D" Number of atoms: 4770 Number of conformers: 1 Conformer: "" Number of residues, atoms: 605, 4770 Classifications: {'peptide': 605} Link IDs: {'PTRANS': 20, 'TRANS': 584} Chain: "B" Number of atoms: 4671 Number of conformers: 1 Conformer: "" Number of residues, atoms: 587, 4671 Classifications: {'peptide': 587} Link IDs: {'PTRANS': 25, 'TRANS': 561} Chain breaks: 1 Chain: "M" Number of atoms: 3309 Number of conformers: 1 Conformer: "" Number of residues, atoms: 418, 3309 Classifications: {'peptide': 418} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 26, 'TRANS': 391} Chain: "S" Number of atoms: 1219 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1219 Classifications: {'peptide': 151} Link IDs: {'PTRANS': 2, 'TRANS': 148} Chain: "A" Number of atoms: 1321 Number of conformers: 1 Conformer: "" Number of residues, atoms: 164, 1321 Classifications: {'peptide': 164} Link IDs: {'PTRANS': 3, 'TRANS': 160} Chain: "C" Number of atoms: 1447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1447 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 3, 'TRANS': 176} Chain: "Y" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 62 Classifications: {'peptide': 8} Modifications used: {'COO': 1} Link IDs: {'TRANS': 7} Chain: "A" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Restraints were copied for chains: d, b, m, s, a, c, y Time building chain proxies: 12.09, per 1000 atoms: 0.36 Number of scatterers: 33730 At special positions: 0 Unit cell: (176.686, 231.702, 153.41, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 176 16.00 P 12 15.00 Mg 4 11.99 O 6258 8.00 N 5750 7.00 C 21530 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: 3.07 Conformation dependent library (CDL) restraints added in 1.3 seconds 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8072 Finding SS restraints... Secondary structure from input PDB file: 218 helices and 21 sheets defined 63.1% alpha, 13.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.24 Creating SS restraints... Processing helix chain 'D' and resid 1 through 14 Processing helix chain 'D' and resid 17 through 28 Processing helix chain 'D' and resid 31 through 49 Processing helix chain 'D' and resid 51 through 68 Processing helix chain 'D' and resid 72 through 74 No H-bonds generated for 'chain 'D' and resid 72 through 74' Processing helix chain 'D' and resid 75 through 84 Processing helix chain 'D' and resid 87 through 102 removed outlier: 4.293A pdb=" N ILE D 93 " --> pdb=" O THR D 89 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLN D 100 " --> pdb=" O LEU D 96 " (cutoff:3.500A) Processing helix chain 'D' and resid 107 through 112 Processing helix chain 'D' and resid 112 through 122 Processing helix chain 'D' and resid 124 through 138 Processing helix chain 'D' and resid 140 through 155 removed outlier: 4.525A pdb=" N ASN D 149 " --> pdb=" O ARG D 145 " (cutoff:3.500A) removed outlier: 5.095A pdb=" N ASP D 150 " --> pdb=" O ASP D 146 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N THR D 153 " --> pdb=" O ASN D 149 " (cutoff:3.500A) Processing helix chain 'D' and resid 159 through 177 removed outlier: 3.567A pdb=" N ARG D 163 " --> pdb=" O LYS D 159 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N LYS D 172 " --> pdb=" O LEU D 168 " (cutoff:3.500A) Processing helix chain 'D' and resid 177 through 192 Proline residue: D 183 - end of helix Proline residue: D 186 - end of helix Processing helix chain 'D' and resid 196 through 214 Processing helix chain 'D' and resid 221 through 232 Processing helix chain 'D' and resid 234 through 249 Processing helix chain 'D' and resid 252 through 270 removed outlier: 3.641A pdb=" N GLY D 256 " --> pdb=" O GLU D 252 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N GLU D 261 " --> pdb=" O LYS D 257 " (cutoff:3.500A) Proline residue: D 262 - end of helix Processing helix chain 'D' and resid 272 through 291 Processing helix chain 'D' and resid 296 through 314 removed outlier: 3.902A pdb=" N SER D 300 " --> pdb=" O ASN D 296 " (cutoff:3.500A) Processing helix chain 'D' and resid 316 through 332 Processing helix chain 'D' and resid 334 through 339 removed outlier: 3.719A pdb=" N VAL D 338 " --> pdb=" O HIS D 334 " (cutoff:3.500A) Processing helix chain 'D' and resid 341 through 349 removed outlier: 3.589A pdb=" N LEU D 349 " --> pdb=" O ILE D 345 " (cutoff:3.500A) Processing helix chain 'D' and resid 353 through 368 Processing helix chain 'D' and resid 372 through 387 Processing helix chain 'D' and resid 389 through 410 removed outlier: 6.593A pdb=" N SER D 407 " --> pdb=" O ILE D 403 " (cutoff:3.500A) removed outlier: 6.362A pdb=" N ASN D 408 " --> pdb=" O CYS D 404 " (cutoff:3.500A) Processing helix chain 'D' and resid 414 through 427 removed outlier: 3.753A pdb=" N ARG D 427 " --> pdb=" O VAL D 423 " (cutoff:3.500A) Processing helix chain 'D' and resid 433 through 448 Processing helix chain 'D' and resid 451 through 465 Processing helix chain 'D' and resid 465 through 470 Processing helix chain 'D' and resid 478 through 492 removed outlier: 4.093A pdb=" N LEU D 482 " --> pdb=" O ILE D 478 " (cutoff:3.500A) Processing helix chain 'D' and resid 493 through 496 Processing helix chain 'D' and resid 498 through 507 removed outlier: 3.824A pdb=" N THR D 502 " --> pdb=" O GLU D 498 " (cutoff:3.500A) Processing helix chain 'D' and resid 508 through 514 Processing helix chain 'D' and resid 515 through 541 Processing helix chain 'D' and resid 542 through 555 Processing helix chain 'D' and resid 556 through 561 removed outlier: 3.539A pdb=" N PHE D 560 " --> pdb=" O ARG D 556 " (cutoff:3.500A) Processing helix chain 'D' and resid 565 through 588 removed outlier: 3.686A pdb=" N LYS D 588 " --> pdb=" O LYS D 584 " (cutoff:3.500A) Processing helix chain 'D' and resid 592 through 602 removed outlier: 4.039A pdb=" N PHE D 600 " --> pdb=" O VAL D 596 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLY D 602 " --> pdb=" O ALA D 598 " (cutoff:3.500A) Processing helix chain 'B' and resid 39 through 53 Processing helix chain 'B' and resid 55 through 72 Processing helix chain 'B' and resid 76 through 78 No H-bonds generated for 'chain 'B' and resid 76 through 78' Processing helix chain 'B' and resid 79 through 85 removed outlier: 3.710A pdb=" N LYS B 85 " --> pdb=" O PRO B 81 " (cutoff:3.500A) Processing helix chain 'B' and resid 91 through 106 Processing helix chain 'B' and resid 109 through 114 Processing helix chain 'B' and resid 116 through 124 Processing helix chain 'B' and resid 128 through 142 Processing helix chain 'B' and resid 144 through 146 No H-bonds generated for 'chain 'B' and resid 144 through 146' Processing helix chain 'B' and resid 147 through 159 Processing helix chain 'B' and resid 163 through 181 Processing helix chain 'B' and resid 184 through 197 removed outlier: 4.098A pdb=" N LYS B 197 " --> pdb=" O GLU B 193 " (cutoff:3.500A) Processing helix chain 'B' and resid 203 through 215 Processing helix chain 'B' and resid 218 through 223 removed outlier: 4.316A pdb=" N ILE B 222 " --> pdb=" O ARG B 218 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N HIS B 223 " --> pdb=" O ILE B 219 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 218 through 223' Processing helix chain 'B' and resid 225 through 233 Processing helix chain 'B' and resid 237 through 256 removed outlier: 3.855A pdb=" N THR B 254 " --> pdb=" O ARG B 250 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 305 Processing helix chain 'B' and resid 306 through 310 removed outlier: 3.563A pdb=" N GLN B 309 " --> pdb=" O PRO B 306 " (cutoff:3.500A) Processing helix chain 'B' and resid 312 through 326 Processing helix chain 'B' and resid 331 through 333 No H-bonds generated for 'chain 'B' and resid 331 through 333' Processing helix chain 'B' and resid 334 through 342 removed outlier: 4.119A pdb=" N SER B 338 " --> pdb=" O ILE B 334 " (cutoff:3.500A) Processing helix chain 'B' and resid 343 through 345 No H-bonds generated for 'chain 'B' and resid 343 through 345' Processing helix chain 'B' and resid 346 through 362 removed outlier: 3.610A pdb=" N ILE B 352 " --> pdb=" O GLU B 348 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ILE B 362 " --> pdb=" O ALA B 358 " (cutoff:3.500A) Processing helix chain 'B' and resid 365 through 376 removed outlier: 3.671A pdb=" N PHE B 368 " --> pdb=" O LYS B 365 " (cutoff:3.500A) Proline residue: B 370 - end of helix removed outlier: 5.529A pdb=" N LYS B 373 " --> pdb=" O PRO B 370 " (cutoff:3.500A) Processing helix chain 'B' and resid 382 through 397 removed outlier: 3.560A pdb=" N ALA B 397 " --> pdb=" O LEU B 393 " (cutoff:3.500A) Processing helix chain 'B' and resid 401 through 414 removed outlier: 3.941A pdb=" N LYS B 414 " --> pdb=" O GLN B 410 " (cutoff:3.500A) Processing helix chain 'B' and resid 417 through 435 Processing helix chain 'B' and resid 438 through 451 removed outlier: 3.882A pdb=" N SER B 451 " --> pdb=" O VAL B 447 " (cutoff:3.500A) Processing helix chain 'B' and resid 454 through 472 Processing helix chain 'B' and resid 476 through 488 removed outlier: 3.634A pdb=" N ILE B 480 " --> pdb=" O HIS B 476 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N ASP B 488 " --> pdb=" O ALA B 484 " (cutoff:3.500A) Processing helix chain 'B' and resid 492 through 506 Processing helix chain 'B' and resid 507 through 510 Processing helix chain 'B' and resid 513 through 525 Processing helix chain 'B' and resid 526 through 528 No H-bonds generated for 'chain 'B' and resid 526 through 528' Processing helix chain 'B' and resid 529 through 564 removed outlier: 7.881A pdb=" N LYS B 549 " --> pdb=" O LEU B 545 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N GLN B 550 " --> pdb=" O THR B 546 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N LEU B 553 " --> pdb=" O LYS B 549 " (cutoff:3.500A) removed outlier: 5.688A pdb=" N LEU B 554 " --> pdb=" O GLN B 550 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N TYR B 564 " --> pdb=" O ASN B 560 " (cutoff:3.500A) Processing helix chain 'B' and resid 567 through 582 Processing helix chain 'B' and resid 588 through 593 Processing helix chain 'B' and resid 593 through 599 Processing helix chain 'B' and resid 609 through 615 removed outlier: 3.984A pdb=" N ASP B 615 " --> pdb=" O LYS B 612 " (cutoff:3.500A) Processing helix chain 'B' and resid 621 through 627 removed outlier: 3.889A pdb=" N THR B 625 " --> pdb=" O THR B 621 " (cutoff:3.500A) Processing helix chain 'B' and resid 645 through 650 Processing helix chain 'M' and resid 25 through 27 No H-bonds generated for 'chain 'M' and resid 25 through 27' Processing helix chain 'M' and resid 28 through 39 removed outlier: 4.058A pdb=" N PHE M 32 " --> pdb=" O VAL M 28 " (cutoff:3.500A) Processing helix chain 'M' and resid 41 through 45 removed outlier: 3.519A pdb=" N VAL M 45 " --> pdb=" O VAL M 42 " (cutoff:3.500A) Processing helix chain 'M' and resid 75 through 95 removed outlier: 3.536A pdb=" N VAL M 79 " --> pdb=" O PRO M 75 " (cutoff:3.500A) Processing helix chain 'M' and resid 98 through 105 removed outlier: 3.622A pdb=" N ASN M 105 " --> pdb=" O ALA M 101 " (cutoff:3.500A) Processing helix chain 'M' and resid 105 through 116 Processing helix chain 'M' and resid 126 through 134 Processing helix chain 'M' and resid 138 through 149 Processing helix chain 'M' and resid 158 through 163 removed outlier: 4.160A pdb=" N LEU M 162 " --> pdb=" O PRO M 158 " (cutoff:3.500A) Processing helix chain 'M' and resid 224 through 226 No H-bonds generated for 'chain 'M' and resid 224 through 226' Processing helix chain 'M' and resid 238 through 246 Processing helix chain 'S' and resid 24 through 41 removed outlier: 3.983A pdb=" N LYS S 41 " --> pdb=" O HIS S 37 " (cutoff:3.500A) Processing helix chain 'S' and resid 82 through 102 Processing helix chain 'S' and resid 105 through 112 Processing helix chain 'S' and resid 112 through 123 Processing helix chain 'S' and resid 133 through 151 Processing helix chain 'A' and resid 29 through 40 Processing helix chain 'A' and resid 74 through 83 removed outlier: 3.699A pdb=" N ARG A 79 " --> pdb=" O PRO A 76 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N TYR A 81 " --> pdb=" O TRP A 78 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N GLN A 83 " --> pdb=" O HIS A 80 " (cutoff:3.500A) Processing helix chain 'A' and resid 96 through 98 No H-bonds generated for 'chain 'A' and resid 96 through 98' Processing helix chain 'A' and resid 99 through 112 Processing helix chain 'A' and resid 135 through 144 Processing helix chain 'A' and resid 145 through 148 Processing helix chain 'A' and resid 165 through 178 removed outlier: 3.934A pdb=" N GLY A 169 " --> pdb=" O GLY A 165 " (cutoff:3.500A) Processing helix chain 'C' and resid 4 through 12 Processing helix chain 'C' and resid 29 through 39 Processing helix chain 'C' and resid 71 through 82 Proline residue: C 76 - end of helix Processing helix chain 'C' and resid 99 through 112 Processing helix chain 'C' and resid 114 through 119 removed outlier: 4.078A pdb=" N ASP C 118 " --> pdb=" O GLU C 115 " (cutoff:3.500A) Processing helix chain 'C' and resid 135 through 144 Processing helix chain 'C' and resid 165 through 178 Processing helix chain 'd' and resid 2 through 14 Processing helix chain 'd' and resid 17 through 28 Processing helix chain 'd' and resid 31 through 49 Processing helix chain 'd' and resid 51 through 68 Processing helix chain 'd' and resid 72 through 74 No H-bonds generated for 'chain 'd' and resid 72 through 74' Processing helix chain 'd' and resid 75 through 84 Processing helix chain 'd' and resid 87 through 102 removed outlier: 4.293A pdb=" N ILE d 93 " --> pdb=" O THR d 89 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLN d 100 " --> pdb=" O LEU d 96 " (cutoff:3.500A) Processing helix chain 'd' and resid 107 through 112 Processing helix chain 'd' and resid 112 through 122 Processing helix chain 'd' and resid 124 through 138 Processing helix chain 'd' and resid 140 through 155 removed outlier: 4.525A pdb=" N ASN d 149 " --> pdb=" O ARG d 145 " (cutoff:3.500A) removed outlier: 5.096A pdb=" N ASP d 150 " --> pdb=" O ASP d 146 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N THR d 153 " --> pdb=" O ASN d 149 " (cutoff:3.500A) Processing helix chain 'd' and resid 159 through 177 removed outlier: 3.565A pdb=" N ARG d 163 " --> pdb=" O LYS d 159 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N LYS d 172 " --> pdb=" O LEU d 168 " (cutoff:3.500A) Processing helix chain 'd' and resid 177 through 192 Proline residue: d 183 - end of helix Proline residue: d 186 - end of helix Processing helix chain 'd' and resid 196 through 214 Processing helix chain 'd' and resid 221 through 232 Processing helix chain 'd' and resid 234 through 249 Processing helix chain 'd' and resid 252 through 270 removed outlier: 3.640A pdb=" N GLY d 256 " --> pdb=" O GLU d 252 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N GLU d 261 " --> pdb=" O LYS d 257 " (cutoff:3.500A) Proline residue: d 262 - end of helix Processing helix chain 'd' and resid 272 through 291 Processing helix chain 'd' and resid 296 through 314 removed outlier: 3.904A pdb=" N SER d 300 " --> pdb=" O ASN d 296 " (cutoff:3.500A) Processing helix chain 'd' and resid 316 through 332 Processing helix chain 'd' and resid 334 through 339 removed outlier: 3.720A pdb=" N VAL d 338 " --> pdb=" O HIS d 334 " (cutoff:3.500A) Processing helix chain 'd' and resid 341 through 349 removed outlier: 3.590A pdb=" N LEU d 349 " --> pdb=" O ILE d 345 " (cutoff:3.500A) Processing helix chain 'd' and resid 353 through 368 Processing helix chain 'd' and resid 372 through 387 Processing helix chain 'd' and resid 389 through 410 removed outlier: 6.592A pdb=" N SER d 407 " --> pdb=" O ILE d 403 " (cutoff:3.500A) removed outlier: 6.362A pdb=" N ASN d 408 " --> pdb=" O CYS d 404 " (cutoff:3.500A) Processing helix chain 'd' and resid 414 through 427 removed outlier: 3.752A pdb=" N ARG d 427 " --> pdb=" O VAL d 423 " (cutoff:3.500A) Processing helix chain 'd' and resid 433 through 448 Processing helix chain 'd' and resid 451 through 465 Processing helix chain 'd' and resid 465 through 470 Processing helix chain 'd' and resid 478 through 492 removed outlier: 4.092A pdb=" N LEU d 482 " --> pdb=" O ILE d 478 " (cutoff:3.500A) Processing helix chain 'd' and resid 493 through 496 Processing helix chain 'd' and resid 498 through 507 removed outlier: 3.824A pdb=" N THR d 502 " --> pdb=" O GLU d 498 " (cutoff:3.500A) Processing helix chain 'd' and resid 508 through 514 Processing helix chain 'd' and resid 515 through 541 Processing helix chain 'd' and resid 542 through 555 Processing helix chain 'd' and resid 556 through 561 removed outlier: 3.540A pdb=" N PHE d 560 " --> pdb=" O ARG d 556 " (cutoff:3.500A) Processing helix chain 'd' and resid 565 through 588 removed outlier: 3.686A pdb=" N LYS d 588 " --> pdb=" O LYS d 584 " (cutoff:3.500A) Processing helix chain 'd' and resid 592 through 602 removed outlier: 4.039A pdb=" N PHE d 600 " --> pdb=" O VAL d 596 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLY d 602 " --> pdb=" O ALA d 598 " (cutoff:3.500A) Processing helix chain 'b' and resid 39 through 53 Processing helix chain 'b' and resid 55 through 72 Processing helix chain 'b' and resid 76 through 78 No H-bonds generated for 'chain 'b' and resid 76 through 78' Processing helix chain 'b' and resid 79 through 85 removed outlier: 3.709A pdb=" N LYS b 85 " --> pdb=" O PRO b 81 " (cutoff:3.500A) Processing helix chain 'b' and resid 91 through 106 Processing helix chain 'b' and resid 109 through 114 Processing helix chain 'b' and resid 116 through 124 Processing helix chain 'b' and resid 128 through 142 Processing helix chain 'b' and resid 144 through 146 No H-bonds generated for 'chain 'b' and resid 144 through 146' Processing helix chain 'b' and resid 147 through 159 Processing helix chain 'b' and resid 163 through 181 Processing helix chain 'b' and resid 184 through 197 removed outlier: 4.098A pdb=" N LYS b 197 " --> pdb=" O GLU b 193 " (cutoff:3.500A) Processing helix chain 'b' and resid 203 through 215 Processing helix chain 'b' and resid 218 through 223 removed outlier: 4.316A pdb=" N ILE b 222 " --> pdb=" O ARG b 218 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N HIS b 223 " --> pdb=" O ILE b 219 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 218 through 223' Processing helix chain 'b' and resid 225 through 233 Processing helix chain 'b' and resid 237 through 256 removed outlier: 3.855A pdb=" N THR b 254 " --> pdb=" O ARG b 250 " (cutoff:3.500A) Processing helix chain 'b' and resid 294 through 305 Processing helix chain 'b' and resid 306 through 310 removed outlier: 3.564A pdb=" N GLN b 309 " --> pdb=" O PRO b 306 " (cutoff:3.500A) Processing helix chain 'b' and resid 312 through 326 Processing helix chain 'b' and resid 331 through 333 No H-bonds generated for 'chain 'b' and resid 331 through 333' Processing helix chain 'b' and resid 334 through 342 removed outlier: 4.118A pdb=" N SER b 338 " --> pdb=" O ILE b 334 " (cutoff:3.500A) Processing helix chain 'b' and resid 343 through 345 No H-bonds generated for 'chain 'b' and resid 343 through 345' Processing helix chain 'b' and resid 346 through 362 removed outlier: 3.609A pdb=" N ILE b 352 " --> pdb=" O GLU b 348 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ILE b 362 " --> pdb=" O ALA b 358 " (cutoff:3.500A) Processing helix chain 'b' and resid 365 through 376 removed outlier: 3.670A pdb=" N PHE b 368 " --> pdb=" O LYS b 365 " (cutoff:3.500A) Proline residue: b 370 - end of helix removed outlier: 5.529A pdb=" N LYS b 373 " --> pdb=" O PRO b 370 " (cutoff:3.500A) Processing helix chain 'b' and resid 382 through 397 removed outlier: 3.561A pdb=" N ALA b 397 " --> pdb=" O LEU b 393 " (cutoff:3.500A) Processing helix chain 'b' and resid 401 through 414 removed outlier: 3.941A pdb=" N LYS b 414 " --> pdb=" O GLN b 410 " (cutoff:3.500A) Processing helix chain 'b' and resid 417 through 435 Processing helix chain 'b' and resid 438 through 451 removed outlier: 3.883A pdb=" N SER b 451 " --> pdb=" O VAL b 447 " (cutoff:3.500A) Processing helix chain 'b' and resid 454 through 472 Processing helix chain 'b' and resid 476 through 488 removed outlier: 3.635A pdb=" N ILE b 480 " --> pdb=" O HIS b 476 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N ASP b 488 " --> pdb=" O ALA b 484 " (cutoff:3.500A) Processing helix chain 'b' and resid 492 through 506 Processing helix chain 'b' and resid 507 through 510 Processing helix chain 'b' and resid 513 through 525 Processing helix chain 'b' and resid 526 through 528 No H-bonds generated for 'chain 'b' and resid 526 through 528' Processing helix chain 'b' and resid 529 through 564 removed outlier: 7.881A pdb=" N LYS b 549 " --> pdb=" O LEU b 545 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N GLN b 550 " --> pdb=" O THR b 546 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N LEU b 553 " --> pdb=" O LYS b 549 " (cutoff:3.500A) removed outlier: 5.688A pdb=" N LEU b 554 " --> pdb=" O GLN b 550 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N TYR b 564 " --> pdb=" O ASN b 560 " (cutoff:3.500A) Processing helix chain 'b' and resid 567 through 582 Processing helix chain 'b' and resid 588 through 593 Processing helix chain 'b' and resid 593 through 599 Processing helix chain 'b' and resid 609 through 615 removed outlier: 3.984A pdb=" N ASP b 615 " --> pdb=" O LYS b 612 " (cutoff:3.500A) Processing helix chain 'b' and resid 621 through 627 removed outlier: 3.889A pdb=" N THR b 625 " --> pdb=" O THR b 621 " (cutoff:3.500A) Processing helix chain 'b' and resid 645 through 650 Processing helix chain 'm' and resid 25 through 27 No H-bonds generated for 'chain 'm' and resid 25 through 27' Processing helix chain 'm' and resid 28 through 39 removed outlier: 4.058A pdb=" N PHE m 32 " --> pdb=" O VAL m 28 " (cutoff:3.500A) Processing helix chain 'm' and resid 41 through 45 removed outlier: 3.520A pdb=" N VAL m 45 " --> pdb=" O VAL m 42 " (cutoff:3.500A) Processing helix chain 'm' and resid 75 through 95 removed outlier: 3.536A pdb=" N VAL m 79 " --> pdb=" O PRO m 75 " (cutoff:3.500A) Processing helix chain 'm' and resid 98 through 105 removed outlier: 3.622A pdb=" N ASN m 105 " --> pdb=" O ALA m 101 " (cutoff:3.500A) Processing helix chain 'm' and resid 105 through 116 Processing helix chain 'm' and resid 126 through 134 Processing helix chain 'm' and resid 138 through 149 Processing helix chain 'm' and resid 158 through 163 removed outlier: 4.160A pdb=" N LEU m 162 " --> pdb=" O PRO m 158 " (cutoff:3.500A) Processing helix chain 'm' and resid 224 through 226 No H-bonds generated for 'chain 'm' and resid 224 through 226' Processing helix chain 'm' and resid 238 through 246 Processing helix chain 's' and resid 24 through 41 removed outlier: 3.984A pdb=" N LYS s 41 " --> pdb=" O HIS s 37 " (cutoff:3.500A) Processing helix chain 's' and resid 82 through 102 Processing helix chain 's' and resid 105 through 112 Processing helix chain 's' and resid 112 through 123 Processing helix chain 's' and resid 133 through 151 Processing helix chain 'a' and resid 29 through 40 Processing helix chain 'a' and resid 74 through 83 removed outlier: 3.699A pdb=" N ARG a 79 " --> pdb=" O PRO a 76 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N TYR a 81 " --> pdb=" O TRP a 78 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N GLN a 83 " --> pdb=" O HIS a 80 " (cutoff:3.500A) Processing helix chain 'a' and resid 96 through 98 No H-bonds generated for 'chain 'a' and resid 96 through 98' Processing helix chain 'a' and resid 99 through 112 Processing helix chain 'a' and resid 135 through 144 Processing helix chain 'a' and resid 145 through 148 Processing helix chain 'a' and resid 165 through 178 removed outlier: 3.934A pdb=" N GLY a 169 " --> pdb=" O GLY a 165 " (cutoff:3.500A) Processing helix chain 'c' and resid 4 through 12 Processing helix chain 'c' and resid 29 through 39 Processing helix chain 'c' and resid 71 through 82 Proline residue: c 76 - end of helix Processing helix chain 'c' and resid 99 through 112 Processing helix chain 'c' and resid 114 through 119 removed outlier: 4.078A pdb=" N ASP c 118 " --> pdb=" O GLU c 115 " (cutoff:3.500A) Processing helix chain 'c' and resid 135 through 144 Processing helix chain 'c' and resid 165 through 178 Processing sheet with id=AA1, first strand: chain 'M' and resid 14 through 17 removed outlier: 6.711A pdb=" N LEU M 7 " --> pdb=" O PHE M 15 " (cutoff:3.500A) removed outlier: 4.999A pdb=" N GLU M 17 " --> pdb=" O LEU M 5 " (cutoff:3.500A) removed outlier: 7.211A pdb=" N LEU M 5 " --> pdb=" O GLU M 17 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N SER M 4 " --> pdb=" O VAL M 69 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ARG M 61 " --> pdb=" O LEU M 64 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ILE M 57 " --> pdb=" O SER M 68 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'M' and resid 117 through 118 Processing sheet with id=AA3, first strand: chain 'M' and resid 228 through 229 removed outlier: 3.999A pdb=" N ASP M 229 " --> pdb=" O ARG M 263 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ARG M 263 " --> pdb=" O ASP M 229 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N ARG M 258 " --> pdb=" O ALA M 208 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N ALA M 208 " --> pdb=" O ARG M 258 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N ILE M 202 " --> pdb=" O VAL M 264 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N PHE M 199 " --> pdb=" O ILE M 190 " (cutoff:3.500A) removed outlier: 11.166A pdb=" N ALA M 179 " --> pdb=" O VAL M 405 " (cutoff:3.500A) removed outlier: 12.101A pdb=" N TYR M 407 " --> pdb=" O ALA M 179 " (cutoff:3.500A) removed outlier: 11.661A pdb=" N PHE M 181 " --> pdb=" O TYR M 407 " (cutoff:3.500A) removed outlier: 11.163A pdb=" N THR M 409 " --> pdb=" O PHE M 181 " (cutoff:3.500A) removed outlier: 10.737A pdb=" N VAL M 183 " --> pdb=" O THR M 409 " (cutoff:3.500A) removed outlier: 10.649A pdb=" N ALA M 411 " --> pdb=" O VAL M 183 " (cutoff:3.500A) removed outlier: 8.189A pdb=" N GLU M 185 " --> pdb=" O ALA M 411 " (cutoff:3.500A) removed outlier: 8.544A pdb=" N LYS M 413 " --> pdb=" O GLU M 185 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N ILE M 187 " --> pdb=" O LYS M 413 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N GLN M 415 " --> pdb=" O ILE M 187 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N ALA M 189 " --> pdb=" O GLN M 415 " (cutoff:3.500A) removed outlier: 7.640A pdb=" N ARG M 417 " --> pdb=" O ALA M 189 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N ILE M 191 " --> pdb=" O ARG M 417 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N LYS M 410 " --> pdb=" O ILE M 379 " (cutoff:3.500A) removed outlier: 6.880A pdb=" N ILE M 379 " --> pdb=" O LYS M 410 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N GLY M 412 " --> pdb=" O PHE M 377 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N PHE M 377 " --> pdb=" O GLY M 412 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N PHE M 414 " --> pdb=" O ILE M 375 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N THR M 418 " --> pdb=" O PRO M 371 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N SER M 372 " --> pdb=" O HIS M 313 " (cutoff:3.500A) removed outlier: 5.305A pdb=" N HIS M 313 " --> pdb=" O SER M 372 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ASN M 374 " --> pdb=" O THR M 311 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N LYS M 378 " --> pdb=" O GLY M 307 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N GLY M 307 " --> pdb=" O LYS M 378 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N ILE M 308 " --> pdb=" O VAL M 343 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'M' and resid 228 through 229 removed outlier: 3.999A pdb=" N ASP M 229 " --> pdb=" O ARG M 263 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ARG M 263 " --> pdb=" O ASP M 229 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N ARG M 258 " --> pdb=" O ALA M 208 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N ALA M 208 " --> pdb=" O ARG M 258 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N ILE M 202 " --> pdb=" O VAL M 264 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N PHE M 199 " --> pdb=" O ILE M 190 " (cutoff:3.500A) removed outlier: 11.166A pdb=" N ALA M 179 " --> pdb=" O VAL M 405 " (cutoff:3.500A) removed outlier: 12.101A pdb=" N TYR M 407 " --> pdb=" O ALA M 179 " (cutoff:3.500A) removed outlier: 11.661A pdb=" N PHE M 181 " --> pdb=" O TYR M 407 " (cutoff:3.500A) removed outlier: 11.163A pdb=" N THR M 409 " --> pdb=" O PHE M 181 " (cutoff:3.500A) removed outlier: 10.737A pdb=" N VAL M 183 " --> pdb=" O THR M 409 " (cutoff:3.500A) removed outlier: 10.649A pdb=" N ALA M 411 " --> pdb=" O VAL M 183 " (cutoff:3.500A) removed outlier: 8.189A pdb=" N GLU M 185 " --> pdb=" O ALA M 411 " (cutoff:3.500A) removed outlier: 8.544A pdb=" N LYS M 413 " --> pdb=" O GLU M 185 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N ILE M 187 " --> pdb=" O LYS M 413 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N GLN M 415 " --> pdb=" O ILE M 187 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N ALA M 189 " --> pdb=" O GLN M 415 " (cutoff:3.500A) removed outlier: 7.640A pdb=" N ARG M 417 " --> pdb=" O ALA M 189 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N ILE M 191 " --> pdb=" O ARG M 417 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'M' and resid 248 through 250 removed outlier: 6.372A pdb=" N ASP M 217 " --> pdb=" O MET M 394 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N MET M 394 " --> pdb=" O ASP M 217 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N SER M 219 " --> pdb=" O LEU M 392 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N LEU M 392 " --> pdb=" O SER M 219 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N SER M 221 " --> pdb=" O ASN M 390 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'M' and resid 274 through 280 removed outlier: 3.937A pdb=" N LYS M 355 " --> pdb=" O THR M 324 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'S' and resid 14 through 19 removed outlier: 6.120A pdb=" N ILE S 7 " --> pdb=" O ARG S 15 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N SER S 17 " --> pdb=" O ILE S 5 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N ILE S 5 " --> pdb=" O SER S 17 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N PHE S 19 " --> pdb=" O LYS S 3 " (cutoff:3.500A) removed outlier: 7.689A pdb=" N LYS S 3 " --> pdb=" O PHE S 19 " (cutoff:3.500A) removed outlier: 6.438A pdb=" N CYS S 76 " --> pdb=" O LYS S 3 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N ILE S 5 " --> pdb=" O VAL S 74 " (cutoff:3.500A) removed outlier: 7.026A pdb=" N VAL S 74 " --> pdb=" O ILE S 5 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N ILE S 7 " --> pdb=" O TYR S 72 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N TYR S 72 " --> pdb=" O ILE S 7 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ILE S 64 " --> pdb=" O PHE S 75 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'S' and resid 124 through 125 Processing sheet with id=AA9, first strand: chain 'A' and resid 51 through 58 removed outlier: 5.614A pdb=" N GLY A 24 " --> pdb=" O VAL A 68 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLY A 87 " --> pdb=" O ARG A 19 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N TYR A 154 " --> pdb=" O LEU A 121 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLN A 156 " --> pdb=" O VAL A 123 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 51 through 58 removed outlier: 3.864A pdb=" N GLU C 54 " --> pdb=" O VAL C 65 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N VAL C 65 " --> pdb=" O GLU C 54 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL C 68 " --> pdb=" O MET C 22 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N GLY C 24 " --> pdb=" O VAL C 68 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N VAL C 91 " --> pdb=" O VAL C 23 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N LEU C 121 " --> pdb=" O TYR C 154 " (cutoff:3.500A) removed outlier: 8.148A pdb=" N GLN C 156 " --> pdb=" O LEU C 121 " (cutoff:3.500A) removed outlier: 6.300A pdb=" N VAL C 123 " --> pdb=" O GLN C 156 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 42 through 44 removed outlier: 4.543A pdb=" N ILE C 42 " --> pdb=" O THR c 44 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N ILE c 42 " --> pdb=" O THR C 44 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'm' and resid 14 through 17 removed outlier: 6.713A pdb=" N LEU m 7 " --> pdb=" O PHE m 15 " (cutoff:3.500A) removed outlier: 4.999A pdb=" N GLU m 17 " --> pdb=" O LEU m 5 " (cutoff:3.500A) removed outlier: 7.210A pdb=" N LEU m 5 " --> pdb=" O GLU m 17 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N SER m 4 " --> pdb=" O VAL m 69 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ARG m 61 " --> pdb=" O LEU m 64 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ILE m 57 " --> pdb=" O SER m 68 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'm' and resid 117 through 118 Processing sheet with id=AB5, first strand: chain 'm' and resid 228 through 229 removed outlier: 3.999A pdb=" N ASP m 229 " --> pdb=" O ARG m 263 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ARG m 263 " --> pdb=" O ASP m 229 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N ARG m 258 " --> pdb=" O ALA m 208 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N ALA m 208 " --> pdb=" O ARG m 258 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N ILE m 202 " --> pdb=" O VAL m 264 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N PHE m 199 " --> pdb=" O ILE m 190 " (cutoff:3.500A) removed outlier: 11.167A pdb=" N ALA m 179 " --> pdb=" O VAL m 405 " (cutoff:3.500A) removed outlier: 12.103A pdb=" N TYR m 407 " --> pdb=" O ALA m 179 " (cutoff:3.500A) removed outlier: 11.662A pdb=" N PHE m 181 " --> pdb=" O TYR m 407 " (cutoff:3.500A) removed outlier: 11.163A pdb=" N THR m 409 " --> pdb=" O PHE m 181 " (cutoff:3.500A) removed outlier: 10.737A pdb=" N VAL m 183 " --> pdb=" O THR m 409 " (cutoff:3.500A) removed outlier: 10.648A pdb=" N ALA m 411 " --> pdb=" O VAL m 183 " (cutoff:3.500A) removed outlier: 8.188A pdb=" N GLU m 185 " --> pdb=" O ALA m 411 " (cutoff:3.500A) removed outlier: 8.545A pdb=" N LYS m 413 " --> pdb=" O GLU m 185 " (cutoff:3.500A) removed outlier: 7.046A pdb=" N ILE m 187 " --> pdb=" O LYS m 413 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N GLN m 415 " --> pdb=" O ILE m 187 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N ALA m 189 " --> pdb=" O GLN m 415 " (cutoff:3.500A) removed outlier: 7.639A pdb=" N ARG m 417 " --> pdb=" O ALA m 189 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ILE m 191 " --> pdb=" O ARG m 417 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N LYS m 410 " --> pdb=" O ILE m 379 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N ILE m 379 " --> pdb=" O LYS m 410 " (cutoff:3.500A) removed outlier: 5.874A pdb=" N GLY m 412 " --> pdb=" O PHE m 377 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N PHE m 377 " --> pdb=" O GLY m 412 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N PHE m 414 " --> pdb=" O ILE m 375 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N THR m 418 " --> pdb=" O PRO m 371 " (cutoff:3.500A) removed outlier: 6.274A pdb=" N SER m 372 " --> pdb=" O HIS m 313 " (cutoff:3.500A) removed outlier: 5.304A pdb=" N HIS m 313 " --> pdb=" O SER m 372 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ASN m 374 " --> pdb=" O THR m 311 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N LYS m 378 " --> pdb=" O GLY m 307 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N GLY m 307 " --> pdb=" O LYS m 378 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N ILE m 308 " --> pdb=" O VAL m 343 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'm' and resid 228 through 229 removed outlier: 3.999A pdb=" N ASP m 229 " --> pdb=" O ARG m 263 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ARG m 263 " --> pdb=" O ASP m 229 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N ARG m 258 " --> pdb=" O ALA m 208 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N ALA m 208 " --> pdb=" O ARG m 258 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N ILE m 202 " --> pdb=" O VAL m 264 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N PHE m 199 " --> pdb=" O ILE m 190 " (cutoff:3.500A) removed outlier: 11.167A pdb=" N ALA m 179 " --> pdb=" O VAL m 405 " (cutoff:3.500A) removed outlier: 12.103A pdb=" N TYR m 407 " --> pdb=" O ALA m 179 " (cutoff:3.500A) removed outlier: 11.662A pdb=" N PHE m 181 " --> pdb=" O TYR m 407 " (cutoff:3.500A) removed outlier: 11.163A pdb=" N THR m 409 " --> pdb=" O PHE m 181 " (cutoff:3.500A) removed outlier: 10.737A pdb=" N VAL m 183 " --> pdb=" O THR m 409 " (cutoff:3.500A) removed outlier: 10.648A pdb=" N ALA m 411 " --> pdb=" O VAL m 183 " (cutoff:3.500A) removed outlier: 8.188A pdb=" N GLU m 185 " --> pdb=" O ALA m 411 " (cutoff:3.500A) removed outlier: 8.545A pdb=" N LYS m 413 " --> pdb=" O GLU m 185 " (cutoff:3.500A) removed outlier: 7.046A pdb=" N ILE m 187 " --> pdb=" O LYS m 413 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N GLN m 415 " --> pdb=" O ILE m 187 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N ALA m 189 " --> pdb=" O GLN m 415 " (cutoff:3.500A) removed outlier: 7.639A pdb=" N ARG m 417 " --> pdb=" O ALA m 189 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ILE m 191 " --> pdb=" O ARG m 417 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'm' and resid 248 through 250 removed outlier: 6.371A pdb=" N ASP m 217 " --> pdb=" O MET m 394 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N MET m 394 " --> pdb=" O ASP m 217 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N SER m 219 " --> pdb=" O LEU m 392 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N LEU m 392 " --> pdb=" O SER m 219 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N SER m 221 " --> pdb=" O ASN m 390 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'm' and resid 274 through 280 removed outlier: 3.936A pdb=" N LYS m 355 " --> pdb=" O THR m 324 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 's' and resid 14 through 19 removed outlier: 6.120A pdb=" N ILE s 7 " --> pdb=" O ARG s 15 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N SER s 17 " --> pdb=" O ILE s 5 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N ILE s 5 " --> pdb=" O SER s 17 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N PHE s 19 " --> pdb=" O LYS s 3 " (cutoff:3.500A) removed outlier: 7.690A pdb=" N LYS s 3 " --> pdb=" O PHE s 19 " (cutoff:3.500A) removed outlier: 6.438A pdb=" N CYS s 76 " --> pdb=" O LYS s 3 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N ILE s 5 " --> pdb=" O VAL s 74 " (cutoff:3.500A) removed outlier: 7.026A pdb=" N VAL s 74 " --> pdb=" O ILE s 5 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N ILE s 7 " --> pdb=" O TYR s 72 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N TYR s 72 " --> pdb=" O ILE s 7 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ILE s 64 " --> pdb=" O PHE s 75 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 's' and resid 124 through 125 Processing sheet with id=AC2, first strand: chain 'a' and resid 51 through 58 removed outlier: 5.614A pdb=" N GLY a 24 " --> pdb=" O VAL a 68 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLY a 87 " --> pdb=" O ARG a 19 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N TYR a 154 " --> pdb=" O LEU a 121 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLN a 156 " --> pdb=" O VAL a 123 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'c' and resid 51 through 58 removed outlier: 3.864A pdb=" N GLU c 54 " --> pdb=" O VAL c 65 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N VAL c 65 " --> pdb=" O GLU c 54 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL c 68 " --> pdb=" O MET c 22 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N GLY c 24 " --> pdb=" O VAL c 68 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N VAL c 91 " --> pdb=" O VAL c 23 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N LEU c 121 " --> pdb=" O TYR c 154 " (cutoff:3.500A) removed outlier: 8.148A pdb=" N GLN c 156 " --> pdb=" O LEU c 121 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N VAL c 123 " --> pdb=" O GLN c 156 " (cutoff:3.500A) 1991 hydrogen bonds defined for protein. 5697 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: 6.95 Time building geometry restraints manager: 3.98 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 10883 1.34 - 1.46: 5468 1.46 - 1.58: 17671 1.58 - 1.70: 20 1.70 - 1.82: 294 Bond restraints: 34336 Sorted by residual: bond pdb=" N TYR S 23 " pdb=" CA TYR S 23 " ideal model delta sigma weight residual 1.455 1.488 -0.033 1.21e-02 6.83e+03 7.39e+00 bond pdb=" N TYR s 23 " pdb=" CA TYR s 23 " ideal model delta sigma weight residual 1.455 1.488 -0.033 1.21e-02 6.83e+03 7.39e+00 bond pdb=" N ASP m 88 " pdb=" CA ASP m 88 " ideal model delta sigma weight residual 1.459 1.490 -0.031 1.19e-02 7.06e+03 6.68e+00 bond pdb=" N ASP M 88 " pdb=" CA ASP M 88 " ideal model delta sigma weight residual 1.459 1.490 -0.030 1.19e-02 7.06e+03 6.45e+00 bond pdb=" N ASP c 129 " pdb=" CA ASP c 129 " ideal model delta sigma weight residual 1.459 1.489 -0.030 1.21e-02 6.83e+03 6.24e+00 ... (remaining 34331 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.32: 45641 2.32 - 4.64: 731 4.64 - 6.96: 76 6.96 - 9.28: 24 9.28 - 11.60: 10 Bond angle restraints: 46482 Sorted by residual: angle pdb=" CB MET d 229 " pdb=" CG MET d 229 " pdb=" SD MET d 229 " ideal model delta sigma weight residual 112.70 124.30 -11.60 3.00e+00 1.11e-01 1.50e+01 angle pdb=" CB MET D 229 " pdb=" CG MET D 229 " pdb=" SD MET D 229 " ideal model delta sigma weight residual 112.70 124.30 -11.60 3.00e+00 1.11e-01 1.50e+01 angle pdb=" C ARG B 250 " pdb=" N TYR B 251 " pdb=" CA TYR B 251 " ideal model delta sigma weight residual 120.68 114.59 6.09 1.70e+00 3.46e-01 1.28e+01 angle pdb=" C ARG b 250 " pdb=" N TYR b 251 " pdb=" CA TYR b 251 " ideal model delta sigma weight residual 120.68 114.61 6.07 1.70e+00 3.46e-01 1.28e+01 angle pdb=" CB MET d 294 " pdb=" CG MET d 294 " pdb=" SD MET d 294 " ideal model delta sigma weight residual 112.70 122.87 -10.17 3.00e+00 1.11e-01 1.15e+01 ... (remaining 46477 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.81: 20696 35.81 - 71.62: 268 71.62 - 107.43: 44 107.43 - 143.25: 8 143.25 - 179.06: 8 Dihedral angle restraints: 21024 sinusoidal: 8608 harmonic: 12416 Sorted by residual: dihedral pdb=" CD ARG a 151 " pdb=" NE ARG a 151 " pdb=" CZ ARG a 151 " pdb=" NH1 ARG a 151 " ideal model delta sinusoidal sigma weight residual 0.00 73.02 -73.02 1 1.00e+01 1.00e-02 6.80e+01 dihedral pdb=" CD ARG A 151 " pdb=" NE ARG A 151 " pdb=" CZ ARG A 151 " pdb=" NH1 ARG A 151 " ideal model delta sinusoidal sigma weight residual 0.00 72.97 -72.97 1 1.00e+01 1.00e-02 6.79e+01 dihedral pdb=" O3B GTP A1001 " pdb=" O3A GTP A1001 " pdb=" PB GTP A1001 " pdb=" PA GTP A1001 " ideal model delta sinusoidal sigma weight residual -68.92 110.14 -179.06 1 2.00e+01 2.50e-03 4.80e+01 ... (remaining 21021 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.070: 4777 0.070 - 0.140: 594 0.140 - 0.209: 33 0.209 - 0.279: 2 0.279 - 0.349: 2 Chirality restraints: 5408 Sorted by residual: chirality pdb=" CG LEU A 166 " pdb=" CB LEU A 166 " pdb=" CD1 LEU A 166 " pdb=" CD2 LEU A 166 " both_signs ideal model delta sigma weight residual False -2.59 -2.24 -0.35 2.00e-01 2.50e+01 3.04e+00 chirality pdb=" CG LEU a 166 " pdb=" CB LEU a 166 " pdb=" CD1 LEU a 166 " pdb=" CD2 LEU a 166 " both_signs ideal model delta sigma weight residual False -2.59 -2.24 -0.35 2.00e-01 2.50e+01 3.01e+00 chirality pdb=" CG LEU B 393 " pdb=" CB LEU B 393 " pdb=" CD1 LEU B 393 " pdb=" CD2 LEU B 393 " both_signs ideal model delta sigma weight residual False -2.59 -2.82 0.23 2.00e-01 2.50e+01 1.27e+00 ... (remaining 5405 not shown) Planarity restraints: 5858 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG A 151 " -1.081 9.50e-02 1.11e+02 4.84e-01 1.42e+02 pdb=" NE ARG A 151 " 0.063 2.00e-02 2.50e+03 pdb=" CZ ARG A 151 " 0.016 2.00e-02 2.50e+03 pdb=" NH1 ARG A 151 " -0.008 2.00e-02 2.50e+03 pdb=" NH2 ARG A 151 " -0.023 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG a 151 " 1.081 9.50e-02 1.11e+02 4.84e-01 1.41e+02 pdb=" NE ARG a 151 " -0.063 2.00e-02 2.50e+03 pdb=" CZ ARG a 151 " -0.016 2.00e-02 2.50e+03 pdb=" NH1 ARG a 151 " 0.008 2.00e-02 2.50e+03 pdb=" NH2 ARG a 151 " 0.023 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG m 85 " -0.257 9.50e-02 1.11e+02 1.15e-01 8.66e+00 pdb=" NE ARG m 85 " 0.011 2.00e-02 2.50e+03 pdb=" CZ ARG m 85 " 0.015 2.00e-02 2.50e+03 pdb=" NH1 ARG m 85 " -0.002 2.00e-02 2.50e+03 pdb=" NH2 ARG m 85 " -0.013 2.00e-02 2.50e+03 ... (remaining 5855 not shown) Histogram of nonbonded interaction distances: 1.76 - 2.39: 184 2.39 - 3.02: 20646 3.02 - 3.64: 55075 3.64 - 4.27: 79288 4.27 - 4.90: 126619 Nonbonded interactions: 281812 Sorted by model distance: nonbonded pdb=" OG1 THR C 31 " pdb="MG MG C1000 " model vdw 1.758 2.170 nonbonded pdb=" OG1 THR c 31 " pdb="MG MG c1000 " model vdw 1.759 2.170 nonbonded pdb=" O ILE C 42 " pdb=" CG2 VAL c 43 " model vdw 1.924 3.460 nonbonded pdb=" CG2 VAL C 43 " pdb=" O ILE c 42 " model vdw 1.927 3.460 nonbonded pdb="MG MG C1000 " pdb=" O2G GTP C1001 " model vdw 1.938 2.170 ... (remaining 281807 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.07 Found NCS groups: ncs_group { reference = chain 'D' selection = chain 'd' } ncs_group { reference = chain 'B' selection = chain 'b' } ncs_group { reference = chain 'M' selection = chain 'm' } ncs_group { reference = chain 'S' selection = chain 's' } ncs_group { reference = chain 'A' selection = chain 'a' } ncs_group { reference = chain 'C' selection = chain 'c' } ncs_group { reference = chain 'Y' selection = chain 'y' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 6.540 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.030 Extract box with map and model: 0.560 Check model and map are aligned: 0.120 Set scattering table: 0.100 Process input model: 35.350 Find NCS groups from input model: 0.310 Set up NCS constraints: 0.090 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:1.070 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 44.190 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7044 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 : 0.004 0.042 34336 Z= 0.197 Angle : 0.738 11.605 46482 Z= 0.410 Chirality : 0.046 0.349 5408 Planarity : 0.010 0.484 5858 Dihedral : 13.997 179.057 12952 Min Nonbonded Distance : 1.758 Molprobity Statistics. All-atom Clashscore : 19.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.60 % Favored : 97.40 % Rotamer: Outliers : 0.16 % Allowed : 0.27 % Favored : 99.57 % 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 are not related in a simple way. whole: 0.81 (0.13), residues: 4194 helix: 0.79 (0.11), residues: 2272 sheet: -0.34 (0.25), residues: 434 loop : 0.72 (0.18), residues: 1488 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG B 311 TYR 0.034 0.002 TYR b 99 PHE 0.046 0.002 PHE D 174 TRP 0.015 0.002 TRP m 20 HIS 0.011 0.001 HIS M 234 Details of bonding type rmsd covalent geometry : bond 0.00377 (34336) covalent geometry : angle 0.73814 (46482) hydrogen bonds : bond 0.16853 ( 1955) hydrogen bonds : angle 6.96928 ( 5697) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1398 residues out of total 3756 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 1392 time to evaluate : 1.305 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: symmetry clash REVERT: D 19 GLN cc_start: 0.8992 (mt0) cc_final: 0.8763 (tm-30) REVERT: D 64 TYR cc_start: 0.7991 (t80) cc_final: 0.7757 (t80) REVERT: D 110 MET cc_start: 0.7855 (ptp) cc_final: 0.6582 (ttt) REVERT: D 116 ILE cc_start: 0.8384 (mp) cc_final: 0.8147 (mp) REVERT: D 118 LYS cc_start: 0.8860 (tttt) cc_final: 0.8499 (mmtt) REVERT: D 138 PHE cc_start: 0.6888 (t80) cc_final: 0.6660 (t80) REVERT: D 152 MET cc_start: 0.8240 (ptt) cc_final: 0.7476 (ptt) REVERT: D 155 MET cc_start: 0.8200 (mtm) cc_final: 0.7703 (mtm) REVERT: D 157 HIS cc_start: 0.6714 (t-90) cc_final: 0.6091 (t-90) REVERT: D 159 LYS cc_start: 0.8252 (mmtt) cc_final: 0.7753 (tptp) REVERT: D 170 MET cc_start: 0.7248 (mmm) cc_final: 0.7044 (mmm) REVERT: D 174 PHE cc_start: 0.8276 (m-80) cc_final: 0.7999 (m-80) REVERT: D 177 TYR cc_start: 0.7688 (m-80) cc_final: 0.6830 (m-80) REVERT: D 185 PHE cc_start: 0.8309 (t80) cc_final: 0.8078 (t80) REVERT: D 188 LEU cc_start: 0.9223 (tt) cc_final: 0.8994 (mm) REVERT: D 193 GLU cc_start: 0.8190 (mt-10) cc_final: 0.7985 (mp0) REVERT: D 218 TYR cc_start: 0.7420 (p90) cc_final: 0.7141 (p90) REVERT: D 221 LEU cc_start: 0.8660 (mp) cc_final: 0.8304 (mp) REVERT: D 225 PHE cc_start: 0.8206 (m-80) cc_final: 0.7805 (m-80) REVERT: D 236 TRP cc_start: 0.8098 (p-90) cc_final: 0.7799 (p90) REVERT: D 303 LEU cc_start: 0.9039 (tp) cc_final: 0.8529 (tp) REVERT: D 304 CYS cc_start: 0.9077 (m) cc_final: 0.8775 (m) REVERT: D 307 LYS cc_start: 0.8612 (mmtt) cc_final: 0.8141 (mmtt) REVERT: D 320 LYS cc_start: 0.9002 (mtpt) cc_final: 0.8501 (mmtm) REVERT: D 327 MET cc_start: 0.7758 (tpp) cc_final: 0.6754 (tpp) REVERT: D 329 LYS cc_start: 0.8814 (mmmm) cc_final: 0.8518 (mmmm) REVERT: D 336 LYS cc_start: 0.8743 (pptt) cc_final: 0.8526 (pttm) REVERT: D 344 LEU cc_start: 0.8863 (tp) cc_final: 0.8600 (tp) REVERT: D 347 GLN cc_start: 0.9088 (tp-100) cc_final: 0.8701 (tp-100) REVERT: D 354 GLU cc_start: 0.8194 (pp20) cc_final: 0.7990 (pp20) REVERT: D 358 LEU cc_start: 0.9345 (tt) cc_final: 0.9076 (tp) REVERT: D 359 ARG cc_start: 0.8077 (tpp-160) cc_final: 0.6811 (tpp-160) REVERT: D 362 ASP cc_start: 0.8611 (m-30) cc_final: 0.7684 (m-30) REVERT: D 371 LYS cc_start: 0.9283 (mttt) cc_final: 0.8730 (mmtm) REVERT: D 373 LEU cc_start: 0.8836 (tp) cc_final: 0.8443 (pp) REVERT: D 378 LYS cc_start: 0.9011 (mttt) cc_final: 0.8642 (mttt) REVERT: D 381 MET cc_start: 0.8285 (mtp) cc_final: 0.7962 (mtp) REVERT: D 392 TYR cc_start: 0.8202 (t80) cc_final: 0.7493 (t80) REVERT: D 393 ARG cc_start: 0.8881 (mtt180) cc_final: 0.8296 (mtt90) REVERT: D 394 ASP cc_start: 0.8437 (m-30) cc_final: 0.7819 (m-30) REVERT: D 395 GLU cc_start: 0.8324 (tp30) cc_final: 0.7685 (tp30) REVERT: D 396 LEU cc_start: 0.8895 (mt) cc_final: 0.8349 (mt) REVERT: D 421 ILE cc_start: 0.9071 (mt) cc_final: 0.8377 (mm) REVERT: D 425 LEU cc_start: 0.8834 (mt) cc_final: 0.8461 (mt) REVERT: D 432 ARG cc_start: 0.7623 (mtm180) cc_final: 0.7271 (mtm180) REVERT: D 435 HIS cc_start: 0.8588 (p-80) cc_final: 0.7744 (p-80) REVERT: D 436 LEU cc_start: 0.8768 (tp) cc_final: 0.8526 (tp) REVERT: D 441 MET cc_start: 0.9104 (mtp) cc_final: 0.8372 (mtp) REVERT: D 453 LYS cc_start: 0.8285 (tttt) cc_final: 0.7492 (tptp) REVERT: D 458 GLN cc_start: 0.8572 (mm-40) cc_final: 0.8201 (mm-40) REVERT: D 459 MET cc_start: 0.8788 (mtt) cc_final: 0.8586 (mtt) REVERT: D 501 HIS cc_start: 0.8645 (t70) cc_final: 0.8158 (t70) REVERT: D 506 MET cc_start: 0.7785 (mmp) cc_final: 0.7516 (mmp) REVERT: D 524 GLN cc_start: 0.8810 (tp40) cc_final: 0.8092 (tp-100) REVERT: D 536 GLN cc_start: 0.9155 (tm-30) cc_final: 0.8856 (pp30) REVERT: D 550 THR cc_start: 0.8701 (m) cc_final: 0.8171 (p) REVERT: B 40 ASP cc_start: 0.8826 (p0) cc_final: 0.8038 (p0) REVERT: B 42 LYS cc_start: 0.8404 (mptt) cc_final: 0.7806 (mptt) REVERT: B 43 LYS cc_start: 0.8803 (mtmt) cc_final: 0.8024 (mttm) REVERT: B 46 ASP cc_start: 0.8460 (m-30) cc_final: 0.7990 (m-30) REVERT: B 49 GLN cc_start: 0.8972 (mt0) cc_final: 0.8280 (mm-40) REVERT: B 51 LEU cc_start: 0.9073 (mt) cc_final: 0.8421 (pp) REVERT: B 54 ASN cc_start: 0.8552 (m-40) cc_final: 0.7945 (t0) REVERT: B 63 MET cc_start: 0.8210 (mmm) cc_final: 0.7991 (mmm) REVERT: B 65 ARG cc_start: 0.8540 (mtt90) cc_final: 0.8004 (ttt180) REVERT: B 69 MET cc_start: 0.8074 (mtp) cc_final: 0.7433 (mtp) REVERT: B 70 ILE cc_start: 0.8732 (mt) cc_final: 0.8358 (mm) REVERT: B 72 LYS cc_start: 0.8888 (mttt) cc_final: 0.8505 (mtpp) REVERT: B 80 PHE cc_start: 0.8294 (t80) cc_final: 0.8081 (t80) REVERT: B 90 LYS cc_start: 0.8521 (mmtt) cc_final: 0.8087 (mmtt) REVERT: B 94 ILE cc_start: 0.8896 (mt) cc_final: 0.8404 (mm) REVERT: B 95 LYS cc_start: 0.8828 (mttt) cc_final: 0.8253 (mttt) REVERT: B 96 LYS cc_start: 0.8899 (mmtm) cc_final: 0.8615 (tppt) REVERT: B 112 LEU cc_start: 0.8560 (mt) cc_final: 0.7889 (mt) REVERT: B 132 ARG cc_start: 0.8137 (mtm-85) cc_final: 0.7842 (mtm-85) REVERT: B 137 ARG cc_start: 0.7772 (mtp180) cc_final: 0.7565 (ttm-80) REVERT: B 139 LEU cc_start: 0.8810 (tp) cc_final: 0.8532 (tp) REVERT: B 141 SER cc_start: 0.8942 (t) cc_final: 0.8367 (p) REVERT: B 143 ARG cc_start: 0.7522 (mtm180) cc_final: 0.7010 (mtp-110) REVERT: B 144 VAL cc_start: 0.8818 (t) cc_final: 0.8398 (p) REVERT: B 151 MET cc_start: 0.8381 (mtm) cc_final: 0.7913 (mtm) REVERT: B 175 GLN cc_start: 0.8368 (tm-30) cc_final: 0.8126 (tm-30) REVERT: B 190 GLU cc_start: 0.8764 (mm-30) cc_final: 0.8254 (mm-30) REVERT: B 197 LYS cc_start: 0.9303 (mtmm) cc_final: 0.8959 (mtmm) REVERT: B 220 ASP cc_start: 0.8177 (p0) cc_final: 0.7869 (p0) REVERT: B 222 ILE cc_start: 0.8646 (mp) cc_final: 0.8095 (tp) REVERT: B 231 ASN cc_start: 0.8964 (t0) cc_final: 0.8687 (t0) REVERT: B 235 ASP cc_start: 0.7815 (m-30) cc_final: 0.7573 (m-30) REVERT: B 239 TRP cc_start: 0.7616 (m100) cc_final: 0.7153 (m100) REVERT: B 247 MET cc_start: 0.7419 (tmm) cc_final: 0.6771 (tmm) REVERT: B 249 THR cc_start: 0.8828 (m) cc_final: 0.8493 (p) REVERT: B 293 MET cc_start: 0.6147 (ttm) cc_final: 0.5216 (ttm) REVERT: B 298 ARG cc_start: 0.7881 (tpp-160) cc_final: 0.7040 (mmm160) REVERT: B 309 GLN cc_start: 0.8677 (mp-120) cc_final: 0.8142 (mm-40) REVERT: B 321 GLN cc_start: 0.7895 (tt0) cc_final: 0.7479 (tp-100) REVERT: B 322 LEU cc_start: 0.8605 (tp) cc_final: 0.8326 (tp) REVERT: B 324 TRP cc_start: 0.8911 (t-100) cc_final: 0.8429 (t-100) REVERT: B 336 SER cc_start: 0.8945 (p) cc_final: 0.8706 (p) REVERT: B 337 LYS cc_start: 0.8511 (tttt) cc_final: 0.8162 (tttt) REVERT: B 341 ARG cc_start: 0.8530 (ptm-80) cc_final: 0.7853 (ptm-80) REVERT: B 353 VAL cc_start: 0.7807 (t) cc_final: 0.7389 (t) REVERT: B 357 ILE cc_start: 0.8397 (mt) cc_final: 0.7931 (mm) REVERT: B 367 MET cc_start: 0.8078 (mtp) cc_final: 0.7190 (mtp) REVERT: B 368 PHE cc_start: 0.8653 (m-80) cc_final: 0.8394 (m-10) REVERT: B 369 GLU cc_start: 0.7906 (tm-30) cc_final: 0.7653 (tm-30) REVERT: B 371 TYR cc_start: 0.8279 (m-10) cc_final: 0.7913 (m-80) REVERT: B 373 LYS cc_start: 0.8797 (mttt) cc_final: 0.8380 (mmmt) REVERT: B 378 ARG cc_start: 0.6964 (mtp180) cc_final: 0.5194 (mtp180) REVERT: B 384 MET cc_start: 0.8514 (pmm) cc_final: 0.7981 (pmm) REVERT: B 386 LYS cc_start: 0.8272 (mttt) cc_final: 0.7531 (mttt) REVERT: B 388 LEU cc_start: 0.8523 (mm) cc_final: 0.8233 (mm) REVERT: B 389 LYS cc_start: 0.8782 (mttt) cc_final: 0.8486 (mttt) REVERT: B 391 GLU cc_start: 0.8704 (tp30) cc_final: 0.8338 (tp30) REVERT: B 407 ARG cc_start: 0.8497 (mtm-85) cc_final: 0.8108 (mmm160) REVERT: B 434 ASN cc_start: 0.8625 (m-40) cc_final: 0.8403 (m-40) REVERT: B 443 LEU cc_start: 0.9203 (mt) cc_final: 0.8869 (pp) REVERT: B 444 ASN cc_start: 0.8449 (m-40) cc_final: 0.7777 (m-40) REVERT: B 446 LEU cc_start: 0.8684 (tp) cc_final: 0.8112 (tp) REVERT: B 465 ILE cc_start: 0.9281 (mt) cc_final: 0.8898 (mm) REVERT: B 466 LYS cc_start: 0.9300 (pttt) cc_final: 0.8744 (pttt) REVERT: B 467 LYS cc_start: 0.8978 (mttt) cc_final: 0.8236 (mttt) REVERT: B 471 MET cc_start: 0.8152 (tpp) cc_final: 0.7457 (tpp) REVERT: B 483 MET cc_start: 0.8140 (mmm) cc_final: 0.7179 (mmm) REVERT: B 485 LYS cc_start: 0.8675 (pttt) cc_final: 0.8302 (pttt) REVERT: B 486 LEU cc_start: 0.8484 (mt) cc_final: 0.8240 (mt) REVERT: B 556 GLN cc_start: 0.9166 (mt0) cc_final: 0.8902 (mp10) REVERT: B 559 LEU cc_start: 0.9186 (mt) cc_final: 0.8924 (tp) REVERT: B 567 ASN cc_start: 0.8175 (t0) cc_final: 0.7952 (t0) REVERT: B 626 LEU cc_start: 0.8961 (mt) cc_final: 0.8586 (mt) REVERT: B 629 LYS cc_start: 0.8627 (mttt) cc_final: 0.8117 (mttt) REVERT: B 635 GLU cc_start: 0.7721 (pp20) cc_final: 0.7405 (pp20) REVERT: B 636 LEU cc_start: 0.8497 (tp) cc_final: 0.7931 (tp) REVERT: B 647 SER cc_start: 0.8498 (m) cc_final: 0.8090 (p) REVERT: M 24 VAL cc_start: 0.8600 (t) cc_final: 0.8385 (m) REVERT: M 29 CYS cc_start: 0.8874 (m) cc_final: 0.7619 (t) REVERT: M 34 GLU cc_start: 0.8051 (tt0) cc_final: 0.7792 (tt0) REVERT: M 43 GLU cc_start: 0.8432 (tp30) cc_final: 0.8216 (tp30) REVERT: M 78 PHE cc_start: 0.8531 (t80) cc_final: 0.8198 (t80) REVERT: M 91 GLN cc_start: 0.8096 (tt0) cc_final: 0.7660 (tt0) REVERT: M 99 GLU cc_start: 0.8175 (pp20) cc_final: 0.7813 (pp20) REVERT: M 111 GLU cc_start: 0.8028 (tp30) cc_final: 0.7728 (tp30) REVERT: M 112 LEU cc_start: 0.8676 (mt) cc_final: 0.8414 (mm) REVERT: M 115 GLU cc_start: 0.8703 (tp30) cc_final: 0.8325 (tp30) REVERT: M 119 ASN cc_start: 0.6773 (t0) cc_final: 0.6415 (t0) REVERT: M 152 ASN cc_start: 0.8456 (m110) cc_final: 0.8214 (m-40) REVERT: M 164 ASN cc_start: 0.8495 (p0) cc_final: 0.8041 (t0) REVERT: M 168 ARG cc_start: 0.8006 (ttp-170) cc_final: 0.7046 (ttp-170) REVERT: M 181 PHE cc_start: 0.7911 (m-10) cc_final: 0.7685 (m-10) REVERT: M 190 ILE cc_start: 0.7991 (mt) cc_final: 0.7777 (mm) REVERT: M 222 PHE cc_start: 0.8457 (m-80) cc_final: 0.7768 (m-80) REVERT: M 223 MET cc_start: 0.6935 (mmp) cc_final: 0.6518 (mmp) REVERT: M 238 ARG cc_start: 0.8409 (mtt180) cc_final: 0.7917 (mtm-85) REVERT: M 250 PHE cc_start: 0.7880 (p90) cc_final: 0.7553 (p90) REVERT: M 275 TYR cc_start: 0.8468 (p90) cc_final: 0.8016 (p90) REVERT: M 277 LYS cc_start: 0.8901 (mptt) cc_final: 0.8651 (mmtm) REVERT: M 290 ARG cc_start: 0.8163 (ptt-90) cc_final: 0.7963 (ptt-90) REVERT: M 308 ILE cc_start: 0.8850 (mt) cc_final: 0.8383 (mm) REVERT: M 312 VAL cc_start: 0.8374 (t) cc_final: 0.7382 (m) REVERT: M 314 MET cc_start: 0.8045 (mmm) cc_final: 0.7539 (mmm) REVERT: M 341 TRP cc_start: 0.6744 (t60) cc_final: 0.6507 (t60) REVERT: M 342 ASP cc_start: 0.8000 (t0) cc_final: 0.7719 (t0) REVERT: M 350 LYS cc_start: 0.7797 (ptmm) cc_final: 0.7571 (pptt) REVERT: M 354 LEU cc_start: 0.8256 (tp) cc_final: 0.7017 (tp) REVERT: M 359 ASN cc_start: 0.8203 (m110) cc_final: 0.7647 (m110) REVERT: M 360 LEU cc_start: 0.8618 (mt) cc_final: 0.8058 (pp) REVERT: M 366 LYS cc_start: 0.8516 (pttt) cc_final: 0.8257 (pttt) REVERT: M 378 LYS cc_start: 0.8523 (tmmt) cc_final: 0.8313 (ptmm) REVERT: M 387 LEU cc_start: 0.8332 (tp) cc_final: 0.7759 (tp) REVERT: M 392 LEU cc_start: 0.8703 (tp) cc_final: 0.7764 (pp) REVERT: M 413 LYS cc_start: 0.8185 (mmtt) cc_final: 0.7550 (ttmm) REVERT: S 8 PHE cc_start: 0.7618 (p90) cc_final: 0.6568 (p90) REVERT: S 18 LYS cc_start: 0.8558 (tttp) cc_final: 0.7881 (tttp) REVERT: S 33 ARG cc_start: 0.8498 (mtt90) cc_final: 0.8003 (mtt180) REVERT: S 36 PHE cc_start: 0.8568 (t80) cc_final: 0.8096 (t80) REVERT: S 51 GLU cc_start: 0.8130 (pm20) cc_final: 0.7600 (pm20) REVERT: S 75 PHE cc_start: 0.7765 (m-80) cc_final: 0.7367 (m-80) REVERT: S 115 LYS cc_start: 0.8931 (mtmm) cc_final: 0.8520 (mtmm) REVERT: S 120 LEU cc_start: 0.9129 (tp) cc_final: 0.8869 (tp) REVERT: S 133 ASN cc_start: 0.8297 (t0) cc_final: 0.8029 (t0) REVERT: A 78 TRP cc_start: 0.7377 (m-10) cc_final: 0.7173 (m-10) REVERT: C 22 MET cc_start: 0.7933 (ttp) cc_final: 0.7516 (ttp) REVERT: C 25 LEU cc_start: 0.8377 (mt) cc_final: 0.7954 (mt) REVERT: C 33 ILE cc_start: 0.8842 (mt) cc_final: 0.8465 (mt) REVERT: C 36 LYS cc_start: 0.7933 (tttp) cc_final: 0.7468 (tttp) REVERT: C 53 VAL cc_start: 0.7106 (p) cc_final: 0.6649 (p) REVERT: C 54 GLU cc_start: 0.7215 (mm-30) cc_final: 0.6696 (mp0) REVERT: C 82 PHE cc_start: 0.8160 (m-10) cc_final: 0.7838 (m-10) REVERT: C 84 ASN cc_start: 0.8293 (m-40) cc_final: 0.6952 (m-40) REVERT: C 86 GLN cc_start: 0.6786 (mp10) cc_final: 0.6211 (mp10) REVERT: C 88 LEU cc_start: 0.7762 (tt) cc_final: 0.7462 (tt) REVERT: C 108 MET cc_start: 0.8321 (mtm) cc_final: 0.7855 (mtm) REVERT: C 110 MET cc_start: 0.8583 (mtm) cc_final: 0.8041 (mtm) REVERT: C 116 LEU cc_start: 0.8435 (mt) cc_final: 0.8152 (mt) REVERT: C 130 LEU cc_start: 0.7452 (mt) cc_final: 0.7128 (mt) REVERT: C 166 LEU cc_start: 0.9039 (mt) cc_final: 0.8827 (mt) REVERT: C 167 TYR cc_start: 0.7958 (m-10) cc_final: 0.7490 (m-10) REVERT: C 171 ASP cc_start: 0.8198 (m-30) cc_final: 0.7930 (m-30) REVERT: d 19 GLN cc_start: 0.8942 (mt0) cc_final: 0.8660 (tm-30) REVERT: d 64 TYR cc_start: 0.8178 (t80) cc_final: 0.7876 (t80) REVERT: d 110 MET cc_start: 0.7798 (ptp) cc_final: 0.6865 (ttt) REVERT: d 116 ILE cc_start: 0.8415 (mp) cc_final: 0.8135 (mp) REVERT: d 118 LYS cc_start: 0.8872 (tttt) cc_final: 0.8520 (mmtm) REVERT: d 138 PHE cc_start: 0.6642 (t80) cc_final: 0.6427 (t80) REVERT: d 152 MET cc_start: 0.8154 (ptt) cc_final: 0.7263 (ptt) REVERT: d 155 MET cc_start: 0.8143 (mtm) cc_final: 0.7596 (mtm) REVERT: d 157 HIS cc_start: 0.6830 (t-90) cc_final: 0.6276 (t-90) REVERT: d 159 LYS cc_start: 0.8423 (mmtt) cc_final: 0.8043 (tptt) REVERT: d 164 LYS cc_start: 0.8247 (mtmt) cc_final: 0.7966 (mtmm) REVERT: d 174 PHE cc_start: 0.8248 (m-80) cc_final: 0.7941 (m-80) REVERT: d 177 TYR cc_start: 0.7489 (m-80) cc_final: 0.7151 (m-80) REVERT: d 185 PHE cc_start: 0.8320 (t80) cc_final: 0.7565 (t80) REVERT: d 188 LEU cc_start: 0.9389 (tt) cc_final: 0.9143 (mt) REVERT: d 189 LYS cc_start: 0.9018 (mtmt) cc_final: 0.8470 (mttt) REVERT: d 218 TYR cc_start: 0.7256 (p90) cc_final: 0.6919 (p90) REVERT: d 225 PHE cc_start: 0.8472 (m-80) cc_final: 0.8044 (m-80) REVERT: d 300 SER cc_start: 0.8837 (m) cc_final: 0.8577 (p) REVERT: d 303 LEU cc_start: 0.8997 (tp) cc_final: 0.8499 (tp) REVERT: d 304 CYS cc_start: 0.8948 (m) cc_final: 0.8623 (m) REVERT: d 307 LYS cc_start: 0.8754 (mmtt) cc_final: 0.8226 (mmtt) REVERT: d 320 LYS cc_start: 0.8947 (mtpt) cc_final: 0.8476 (mmtm) REVERT: d 327 MET cc_start: 0.7763 (tpp) cc_final: 0.6819 (tpp) REVERT: d 336 LYS cc_start: 0.8628 (pptt) cc_final: 0.8426 (ptpp) REVERT: d 347 GLN cc_start: 0.9059 (tp-100) cc_final: 0.8593 (tp-100) REVERT: d 354 GLU cc_start: 0.8384 (pp20) cc_final: 0.8175 (pp20) REVERT: d 370 LYS cc_start: 0.8829 (mptt) cc_final: 0.8621 (mmmt) REVERT: d 373 LEU cc_start: 0.8993 (tp) cc_final: 0.8597 (pp) REVERT: d 378 LYS cc_start: 0.8957 (mttt) cc_final: 0.8579 (mttt) REVERT: d 381 MET cc_start: 0.8523 (mtp) cc_final: 0.8225 (mtp) REVERT: d 392 TYR cc_start: 0.8161 (t80) cc_final: 0.7558 (t80) REVERT: d 393 ARG cc_start: 0.8601 (mtt180) cc_final: 0.8063 (mtt180) REVERT: d 394 ASP cc_start: 0.8381 (m-30) cc_final: 0.7941 (t70) REVERT: d 395 GLU cc_start: 0.8423 (tp30) cc_final: 0.7283 (tp30) REVERT: d 396 LEU cc_start: 0.9103 (mt) cc_final: 0.8645 (mt) REVERT: d 398 THR cc_start: 0.9012 (m) cc_final: 0.8244 (p) REVERT: d 399 LYS cc_start: 0.8791 (mmmt) cc_final: 0.7621 (mmmt) REVERT: d 421 ILE cc_start: 0.9196 (mt) cc_final: 0.8753 (mm) REVERT: d 422 LEU cc_start: 0.9249 (tp) cc_final: 0.8992 (mt) REVERT: d 424 GLU cc_start: 0.8147 (pp20) cc_final: 0.7936 (pp20) REVERT: d 425 LEU cc_start: 0.8818 (mt) cc_final: 0.8567 (mt) REVERT: d 435 HIS cc_start: 0.8697 (p-80) cc_final: 0.8028 (p-80) REVERT: d 441 MET cc_start: 0.9178 (mtp) cc_final: 0.8528 (mtp) REVERT: d 443 ASP cc_start: 0.9060 (m-30) cc_final: 0.8348 (m-30) REVERT: d 453 LYS cc_start: 0.8348 (tttt) cc_final: 0.7507 (tptp) REVERT: d 458 GLN cc_start: 0.8609 (mm-40) cc_final: 0.8086 (mm-40) REVERT: d 506 MET cc_start: 0.8007 (mmp) cc_final: 0.7661 (mmp) REVERT: d 518 ILE cc_start: 0.8396 (mm) cc_final: 0.8115 (mm) REVERT: d 524 GLN cc_start: 0.8753 (tp40) cc_final: 0.7983 (tp-100) REVERT: d 536 GLN cc_start: 0.9138 (tm-30) cc_final: 0.8921 (pp30) REVERT: d 553 MET cc_start: 0.8918 (mtm) cc_final: 0.8320 (mtt) REVERT: d 568 VAL cc_start: 0.9198 (t) cc_final: 0.8952 (m) REVERT: b 40 ASP cc_start: 0.8735 (p0) cc_final: 0.7994 (p0) REVERT: b 43 LYS cc_start: 0.8713 (mtmt) cc_final: 0.7987 (mttm) REVERT: b 49 GLN cc_start: 0.9040 (mt0) cc_final: 0.8490 (mm110) REVERT: b 51 LEU cc_start: 0.9121 (mt) cc_final: 0.8739 (pp) REVERT: b 54 ASN cc_start: 0.8568 (m-40) cc_final: 0.7583 (t0) REVERT: b 55 LYS cc_start: 0.8399 (mttt) cc_final: 0.7603 (ttmm) REVERT: b 59 LYS cc_start: 0.8665 (mttm) cc_final: 0.8355 (mttm) REVERT: b 61 ASP cc_start: 0.8258 (t70) cc_final: 0.8012 (t70) REVERT: b 65 ARG cc_start: 0.8747 (mtt90) cc_final: 0.8531 (mtt90) REVERT: b 69 MET cc_start: 0.8178 (mtp) cc_final: 0.7549 (mtp) REVERT: b 72 LYS cc_start: 0.8921 (mttt) cc_final: 0.8651 (mtpp) REVERT: b 80 PHE cc_start: 0.8362 (t80) cc_final: 0.8135 (t80) REVERT: b 86 ASN cc_start: 0.8416 (m-40) cc_final: 0.7802 (t0) REVERT: b 90 LYS cc_start: 0.8497 (mmtt) cc_final: 0.8065 (mmtt) REVERT: b 95 LYS cc_start: 0.8777 (mttt) cc_final: 0.8224 (mttt) REVERT: b 96 LYS cc_start: 0.8949 (mmtm) cc_final: 0.8557 (tppt) REVERT: b 97 LEU cc_start: 0.8551 (mt) cc_final: 0.8133 (mp) REVERT: b 112 LEU cc_start: 0.8711 (mt) cc_final: 0.8001 (mt) REVERT: b 137 ARG cc_start: 0.7930 (mtp180) cc_final: 0.7612 (mtp85) REVERT: b 139 LEU cc_start: 0.8801 (tp) cc_final: 0.8487 (tp) REVERT: b 141 SER cc_start: 0.8977 (t) cc_final: 0.8383 (p) REVERT: b 144 VAL cc_start: 0.8865 (t) cc_final: 0.8562 (p) REVERT: b 151 MET cc_start: 0.8254 (mtm) cc_final: 0.7730 (mtm) REVERT: b 185 LYS cc_start: 0.8723 (tttt) cc_final: 0.8472 (tttt) REVERT: b 187 MET cc_start: 0.8875 (mpp) cc_final: 0.8611 (mpp) REVERT: b 190 GLU cc_start: 0.8682 (mm-30) cc_final: 0.8191 (mm-30) REVERT: b 192 ILE cc_start: 0.8894 (mt) cc_final: 0.8690 (mt) REVERT: b 220 ASP cc_start: 0.7909 (p0) cc_final: 0.7308 (p0) REVERT: b 222 ILE cc_start: 0.8822 (mp) cc_final: 0.8333 (tt) REVERT: b 231 ASN cc_start: 0.9057 (t0) cc_final: 0.8765 (t0) REVERT: b 235 ASP cc_start: 0.8002 (m-30) cc_final: 0.7795 (m-30) REVERT: b 239 TRP cc_start: 0.7594 (m100) cc_final: 0.7164 (m100) REVERT: b 244 ILE cc_start: 0.8807 (mt) cc_final: 0.8166 (tp) REVERT: b 248 LEU cc_start: 0.8371 (mm) cc_final: 0.8095 (mm) REVERT: b 249 THR cc_start: 0.8560 (m) cc_final: 0.8213 (p) REVERT: b 250 ARG cc_start: 0.7522 (ttt90) cc_final: 0.7197 (ttt90) REVERT: b 298 ARG cc_start: 0.8073 (tpp-160) cc_final: 0.7503 (tpp80) REVERT: b 317 MET cc_start: 0.8870 (tpt) cc_final: 0.8451 (tpt) REVERT: b 321 GLN cc_start: 0.8021 (tt0) cc_final: 0.7405 (tp40) REVERT: b 322 LEU cc_start: 0.8571 (tp) cc_final: 0.8308 (tp) REVERT: b 324 TRP cc_start: 0.8898 (t-100) cc_final: 0.8187 (t-100) REVERT: b 325 HIS cc_start: 0.8612 (m-70) cc_final: 0.8132 (m-70) REVERT: b 337 LYS cc_start: 0.8489 (tttt) cc_final: 0.8186 (tttt) REVERT: b 341 ARG cc_start: 0.8505 (ptm-80) cc_final: 0.7259 (ttp-110) REVERT: b 352 ILE cc_start: 0.8597 (tp) cc_final: 0.7885 (mm) REVERT: b 354 LEU cc_start: 0.8371 (mm) cc_final: 0.8022 (mm) REVERT: b 355 GLN cc_start: 0.7692 (tm-30) cc_final: 0.7479 (pp30) REVERT: b 357 ILE cc_start: 0.8467 (mt) cc_final: 0.8186 (tt) REVERT: b 360 MET cc_start: 0.8502 (mtt) cc_final: 0.8031 (mtt) REVERT: b 369 GLU cc_start: 0.7840 (tm-30) cc_final: 0.7573 (tm-30) REVERT: b 373 LYS cc_start: 0.8818 (mttt) cc_final: 0.8360 (mmmt) REVERT: b 379 SER cc_start: 0.8291 (t) cc_final: 0.7926 (p) REVERT: b 384 MET cc_start: 0.8388 (pmm) cc_final: 0.7924 (pmm) REVERT: b 386 LYS cc_start: 0.8332 (mttt) cc_final: 0.7596 (mttt) REVERT: b 389 LYS cc_start: 0.8851 (mttt) cc_final: 0.8565 (mttt) REVERT: b 391 GLU cc_start: 0.8622 (tp30) cc_final: 0.8102 (tp30) REVERT: b 426 GLN cc_start: 0.9015 (mt0) cc_final: 0.8662 (mt0) REVERT: b 443 LEU cc_start: 0.8967 (mt) cc_final: 0.8719 (pp) REVERT: b 444 ASN cc_start: 0.8543 (m-40) cc_final: 0.7987 (m-40) REVERT: b 446 LEU cc_start: 0.8768 (tp) cc_final: 0.8021 (tp) REVERT: b 465 ILE cc_start: 0.9315 (mt) cc_final: 0.8873 (mm) REVERT: b 466 LYS cc_start: 0.9273 (pttt) cc_final: 0.8676 (pttt) REVERT: b 467 LYS cc_start: 0.8970 (mttt) cc_final: 0.8462 (mttt) REVERT: b 471 MET cc_start: 0.8195 (tpp) cc_final: 0.7321 (tpp) REVERT: b 483 MET cc_start: 0.8429 (mmm) cc_final: 0.7560 (mmm) REVERT: b 485 LYS cc_start: 0.8827 (pttt) cc_final: 0.8360 (pttt) REVERT: b 486 LEU cc_start: 0.8639 (mt) cc_final: 0.8414 (mt) REVERT: b 556 GLN cc_start: 0.9023 (mt0) cc_final: 0.8789 (mt0) REVERT: b 559 LEU cc_start: 0.9052 (mt) cc_final: 0.8684 (tp) REVERT: b 626 LEU cc_start: 0.8873 (mt) cc_final: 0.8648 (mt) REVERT: b 629 LYS cc_start: 0.8589 (mttt) cc_final: 0.8223 (mttt) REVERT: b 635 GLU cc_start: 0.7551 (pp20) cc_final: 0.7334 (tm-30) REVERT: b 636 LEU cc_start: 0.8571 (tp) cc_final: 0.7745 (tp) REVERT: b 650 ASN cc_start: 0.8943 (t0) cc_final: 0.8659 (t0) REVERT: m 24 VAL cc_start: 0.8788 (t) cc_final: 0.8530 (m) REVERT: m 29 CYS cc_start: 0.8983 (m) cc_final: 0.7673 (t) REVERT: m 60 TYR cc_start: 0.7771 (t80) cc_final: 0.7563 (t80) REVERT: m 78 PHE cc_start: 0.8612 (t80) cc_final: 0.8317 (t80) REVERT: m 99 GLU cc_start: 0.8073 (pp20) cc_final: 0.7691 (pp20) REVERT: m 108 ILE cc_start: 0.8812 (tp) cc_final: 0.8449 (tp) REVERT: m 112 LEU cc_start: 0.8777 (mt) cc_final: 0.8528 (mm) REVERT: m 115 GLU cc_start: 0.8635 (tp30) cc_final: 0.8346 (tp30) REVERT: m 119 ASN cc_start: 0.6770 (t0) cc_final: 0.6053 (t0) REVERT: m 143 VAL cc_start: 0.8943 (m) cc_final: 0.8743 (p) REVERT: m 152 ASN cc_start: 0.8372 (m110) cc_final: 0.8144 (m-40) REVERT: m 164 ASN cc_start: 0.8527 (p0) cc_final: 0.7979 (t0) REVERT: m 168 ARG cc_start: 0.7992 (ttp-170) cc_final: 0.6952 (ttp-170) REVERT: m 203 GLN cc_start: 0.7800 (tp40) cc_final: 0.7578 (tp40) REVERT: m 212 LEU cc_start: 0.8926 (mt) cc_final: 0.8585 (mt) REVERT: m 223 MET cc_start: 0.6648 (mmp) cc_final: 0.6070 (mmp) REVERT: m 238 ARG cc_start: 0.8391 (mtt180) cc_final: 0.7771 (mtm-85) REVERT: m 250 PHE cc_start: 0.7595 (p90) cc_final: 0.7330 (p90) REVERT: m 275 TYR cc_start: 0.8478 (p90) cc_final: 0.7821 (p90) REVERT: m 304 THR cc_start: 0.6717 (m) cc_final: 0.6196 (t) REVERT: m 306 GLU cc_start: 0.7846 (pm20) cc_final: 0.7169 (pm20) REVERT: m 308 ILE cc_start: 0.8886 (mt) cc_final: 0.8504 (mm) REVERT: m 312 VAL cc_start: 0.8445 (t) cc_final: 0.7580 (m) REVERT: m 314 MET cc_start: 0.8048 (mmm) cc_final: 0.7666 (mmm) REVERT: m 341 TRP cc_start: 0.6796 (t60) cc_final: 0.6490 (t60) REVERT: m 354 LEU cc_start: 0.8393 (tp) cc_final: 0.7095 (tp) REVERT: m 359 ASN cc_start: 0.8113 (m110) cc_final: 0.7765 (m110) REVERT: m 361 GLN cc_start: 0.7867 (tp40) cc_final: 0.7237 (tm-30) REVERT: m 387 LEU cc_start: 0.8259 (tp) cc_final: 0.7972 (tp) REVERT: m 389 VAL cc_start: 0.8385 (m) cc_final: 0.7491 (p) REVERT: m 390 ASN cc_start: 0.8522 (t0) cc_final: 0.8220 (t0) REVERT: m 406 LYS cc_start: 0.8780 (mtpt) cc_final: 0.8249 (ttmm) REVERT: m 413 LYS cc_start: 0.8059 (mmtt) cc_final: 0.7780 (mmtt) REVERT: s 8 PHE cc_start: 0.7338 (p90) cc_final: 0.6153 (p90) REVERT: s 18 LYS cc_start: 0.8505 (tttp) cc_final: 0.7630 (tttp) REVERT: s 36 PHE cc_start: 0.8437 (t80) cc_final: 0.7577 (t80) REVERT: s 51 GLU cc_start: 0.8020 (pm20) cc_final: 0.7565 (pm20) REVERT: s 67 HIS cc_start: 0.6619 (p-80) cc_final: 0.6378 (p-80) REVERT: s 71 LEU cc_start: 0.7160 (mt) cc_final: 0.6929 (mt) REVERT: s 75 PHE cc_start: 0.7728 (m-80) cc_final: 0.7287 (m-80) REVERT: s 91 GLN cc_start: 0.8510 (tp40) cc_final: 0.7939 (tp40) REVERT: s 112 HIS cc_start: 0.7099 (m-70) cc_final: 0.6511 (m-70) REVERT: s 115 LYS cc_start: 0.8922 (mtmm) cc_final: 0.8684 (mtmm) REVERT: s 117 HIS cc_start: 0.8507 (m-70) cc_final: 0.8039 (m-70) REVERT: s 133 ASN cc_start: 0.8278 (t0) cc_final: 0.8064 (t0) REVERT: c 17 GLU cc_start: 0.8539 (pm20) cc_final: 0.8149 (pm20) REVERT: c 22 MET cc_start: 0.7986 (ttp) cc_final: 0.7688 (ttp) REVERT: c 25 LEU cc_start: 0.8445 (mt) cc_final: 0.7939 (mt) REVERT: c 30 LYS cc_start: 0.7845 (mtmt) cc_final: 0.7642 (mtmt) REVERT: c 33 ILE cc_start: 0.8866 (mt) cc_final: 0.8538 (mt) REVERT: c 41 GLU cc_start: 0.8075 (mp0) cc_final: 0.7763 (mp0) REVERT: c 64 THR cc_start: 0.7043 (m) cc_final: 0.6787 (p) REVERT: c 82 PHE cc_start: 0.8231 (m-10) cc_final: 0.7793 (m-10) REVERT: c 83 GLN cc_start: 0.8299 (tp-100) cc_final: 0.8027 (tp40) REVERT: c 84 ASN cc_start: 0.8561 (m-40) cc_final: 0.7104 (m-40) REVERT: c 86 GLN cc_start: 0.7005 (mp10) cc_final: 0.6535 (mp10) REVERT: c 108 MET cc_start: 0.8309 (mtm) cc_final: 0.7777 (mtm) REVERT: c 110 MET cc_start: 0.8698 (mtm) cc_final: 0.7996 (mtm) REVERT: c 167 TYR cc_start: 0.7736 (m-10) cc_final: 0.7232 (m-10) outliers start: 6 outliers final: 5 residues processed: 1397 average time/residue: 0.2351 time to fit residues: 511.2095 Evaluate side-chains 1303 residues out of total 3756 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 1298 time to evaluate : 1.231 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 416 random chunks: chunk 197 optimal weight: 0.8980 chunk 388 optimal weight: 3.9990 chunk 215 optimal weight: 2.9990 chunk 20 optimal weight: 0.7980 chunk 132 optimal weight: 1.9990 chunk 261 optimal weight: 0.9980 chunk 248 optimal weight: 0.9980 chunk 207 optimal weight: 2.9990 chunk 401 optimal weight: 4.9990 chunk 155 optimal weight: 2.9990 chunk 244 optimal weight: 5.9990 overall best weight: 1.1382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 78 ASN D 268 HIS ** D 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 172 HIS B 184 GLN B 225 ASN B 303 ASN ** B 470 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 482 HIS ** B 535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 26 GLN ** M 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 152 ASN M 415 GLN S 117 HIS S 118 ASN ** d 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 78 ASN d 114 ASN ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 268 HIS ** d 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 433 HIS ** d 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 172 HIS b 225 ASN b 255 GLN b 303 ASN b 482 HIS b 506 ASN ** b 535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 26 GLN ** m 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 152 ASN m 322 ASN m 380 GLN s 117 HIS s 118 ASN c 176 GLN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4200 r_free = 0.4200 target = 0.153317 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3770 r_free = 0.3770 target = 0.122193 restraints weight = 82996.235| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3835 r_free = 0.3835 target = 0.126978 restraints weight = 47537.388| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3880 r_free = 0.3880 target = 0.130273 restraints weight = 30421.420| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.3911 r_free = 0.3911 target = 0.132573 restraints weight = 20868.627| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3928 r_free = 0.3928 target = 0.133815 restraints weight = 15307.586| |-----------------------------------------------------------------------------| r_work (final): 0.3905 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6977 moved from start: 0.1391 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 34336 Z= 0.182 Angle : 0.625 8.614 46482 Z= 0.335 Chirality : 0.044 0.187 5408 Planarity : 0.005 0.081 5858 Dihedral : 10.887 179.539 4596 Min Nonbonded Distance : 1.819 Molprobity Statistics. All-atom Clashscore : 14.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.38 % Favored : 97.62 % Rotamer: Outliers : 0.11 % Allowed : 2.69 % Favored : 97.20 % 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 are not related in a simple way. whole: 0.92 (0.13), residues: 4194 helix: 0.91 (0.11), residues: 2268 sheet: -0.55 (0.23), residues: 454 loop : 0.80 (0.18), residues: 1472 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG D 182 TYR 0.022 0.002 TYR b 99 PHE 0.033 0.002 PHE D 174 TRP 0.023 0.002 TRP A 153 HIS 0.011 0.001 HIS b 223 Details of bonding type rmsd covalent geometry : bond 0.00363 (34336) covalent geometry : angle 0.62453 (46482) hydrogen bonds : bond 0.05086 ( 1955) hydrogen bonds : angle 5.71312 ( 5697) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1382 residues out of total 3756 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 1378 time to evaluate : 1.341 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 19 GLN cc_start: 0.9009 (mt0) cc_final: 0.8699 (tm-30) REVERT: D 64 TYR cc_start: 0.8021 (t80) cc_final: 0.7728 (t80) REVERT: D 110 MET cc_start: 0.8089 (ptp) cc_final: 0.6857 (ttt) REVERT: D 118 LYS cc_start: 0.9030 (tttt) cc_final: 0.8507 (mmtm) REVERT: D 138 PHE cc_start: 0.7041 (t80) cc_final: 0.6782 (t80) REVERT: D 152 MET cc_start: 0.8602 (ptt) cc_final: 0.7828 (ptt) REVERT: D 155 MET cc_start: 0.8395 (mtm) cc_final: 0.7823 (mtm) REVERT: D 157 HIS cc_start: 0.6562 (t-90) cc_final: 0.5913 (t-90) REVERT: D 159 LYS cc_start: 0.8223 (mmtt) cc_final: 0.7627 (tptp) REVERT: D 170 MET cc_start: 0.7048 (mmm) cc_final: 0.6733 (mmm) REVERT: D 174 PHE cc_start: 0.7945 (m-80) cc_final: 0.7684 (m-80) REVERT: D 177 TYR cc_start: 0.7663 (m-80) cc_final: 0.7246 (m-80) REVERT: D 185 PHE cc_start: 0.8676 (t80) cc_final: 0.8377 (t80) REVERT: D 221 LEU cc_start: 0.8601 (mp) cc_final: 0.8327 (mp) REVERT: D 225 PHE cc_start: 0.8094 (m-80) cc_final: 0.7811 (m-80) REVERT: D 276 LEU cc_start: 0.8764 (mp) cc_final: 0.8547 (mp) REVERT: D 303 LEU cc_start: 0.9110 (tp) cc_final: 0.8570 (tp) REVERT: D 304 CYS cc_start: 0.9092 (m) cc_final: 0.8788 (m) REVERT: D 307 LYS cc_start: 0.8563 (mmtt) cc_final: 0.8118 (mmtt) REVERT: D 325 LEU cc_start: 0.8945 (tp) cc_final: 0.8612 (mt) REVERT: D 327 MET cc_start: 0.7568 (tpp) cc_final: 0.6615 (tpp) REVERT: D 336 LYS cc_start: 0.8858 (pptt) cc_final: 0.8435 (pttm) REVERT: D 344 LEU cc_start: 0.8845 (tp) cc_final: 0.8630 (tp) REVERT: D 347 GLN cc_start: 0.9104 (tp-100) cc_final: 0.8758 (tp-100) REVERT: D 354 GLU cc_start: 0.8331 (pp20) cc_final: 0.8031 (pp20) REVERT: D 371 LYS cc_start: 0.9270 (mttt) cc_final: 0.8674 (mmtm) REVERT: D 373 LEU cc_start: 0.9012 (tp) cc_final: 0.8587 (pp) REVERT: D 378 LYS cc_start: 0.8995 (mttt) cc_final: 0.8657 (mttt) REVERT: D 381 MET cc_start: 0.8276 (mtp) cc_final: 0.7989 (mtp) REVERT: D 392 TYR cc_start: 0.8042 (t80) cc_final: 0.7461 (t80) REVERT: D 393 ARG cc_start: 0.9039 (mtt180) cc_final: 0.8442 (mtt90) REVERT: D 394 ASP cc_start: 0.8432 (m-30) cc_final: 0.7952 (t70) REVERT: D 395 GLU cc_start: 0.8213 (tp30) cc_final: 0.7292 (tp30) REVERT: D 396 LEU cc_start: 0.8928 (mt) cc_final: 0.8359 (mt) REVERT: D 399 LYS cc_start: 0.8747 (mmmt) cc_final: 0.7609 (mmmt) REVERT: D 421 ILE cc_start: 0.8916 (mt) cc_final: 0.7951 (mt) REVERT: D 424 GLU cc_start: 0.8380 (pp20) cc_final: 0.8151 (pp20) REVERT: D 425 LEU cc_start: 0.8848 (mt) cc_final: 0.8415 (mt) REVERT: D 432 ARG cc_start: 0.7735 (mtm180) cc_final: 0.7500 (mtm180) REVERT: D 435 HIS cc_start: 0.8468 (p-80) cc_final: 0.7710 (p-80) REVERT: D 441 MET cc_start: 0.9024 (mtp) cc_final: 0.8302 (mtp) REVERT: D 453 LYS cc_start: 0.8437 (tttt) cc_final: 0.7642 (tptp) REVERT: D 459 MET cc_start: 0.8765 (mtt) cc_final: 0.8533 (mtt) REVERT: D 501 HIS cc_start: 0.8551 (t70) cc_final: 0.8056 (t70) REVERT: D 506 MET cc_start: 0.7783 (mmp) cc_final: 0.7536 (mmp) REVERT: D 524 GLN cc_start: 0.8876 (tp40) cc_final: 0.8211 (tp-100) REVERT: D 550 THR cc_start: 0.8672 (m) cc_final: 0.8148 (p) REVERT: B 40 ASP cc_start: 0.8776 (p0) cc_final: 0.8464 (p0) REVERT: B 42 LYS cc_start: 0.8386 (mptt) cc_final: 0.7714 (mptt) REVERT: B 43 LYS cc_start: 0.8851 (mtmt) cc_final: 0.8195 (mmtt) REVERT: B 46 ASP cc_start: 0.8515 (m-30) cc_final: 0.8032 (m-30) REVERT: B 49 GLN cc_start: 0.8914 (mt0) cc_final: 0.8260 (mm110) REVERT: B 51 LEU cc_start: 0.9124 (mt) cc_final: 0.8566 (pp) REVERT: B 54 ASN cc_start: 0.8538 (m-40) cc_final: 0.7534 (t0) REVERT: B 55 LYS cc_start: 0.8196 (mttt) cc_final: 0.7640 (mttt) REVERT: B 59 LYS cc_start: 0.8568 (mttm) cc_final: 0.8051 (mttm) REVERT: B 63 MET cc_start: 0.8279 (mmm) cc_final: 0.7979 (mmm) REVERT: B 65 ARG cc_start: 0.8594 (mtt90) cc_final: 0.8354 (mtt180) REVERT: B 69 MET cc_start: 0.8069 (mtp) cc_final: 0.7351 (mtp) REVERT: B 72 LYS cc_start: 0.8690 (mttt) cc_final: 0.8304 (mtpp) REVERT: B 80 PHE cc_start: 0.8345 (t80) cc_final: 0.8007 (t80) REVERT: B 90 LYS cc_start: 0.8591 (mmtt) cc_final: 0.8287 (mmtt) REVERT: B 94 ILE cc_start: 0.8907 (mt) cc_final: 0.8426 (mm) REVERT: B 95 LYS cc_start: 0.8827 (mttt) cc_final: 0.8169 (mttt) REVERT: B 96 LYS cc_start: 0.8989 (mmtm) cc_final: 0.8756 (mmmt) REVERT: B 132 ARG cc_start: 0.8241 (mtm-85) cc_final: 0.7813 (ttp-110) REVERT: B 137 ARG cc_start: 0.7936 (mtp180) cc_final: 0.7621 (ttm-80) REVERT: B 139 LEU cc_start: 0.8823 (tp) cc_final: 0.8542 (tp) REVERT: B 141 SER cc_start: 0.8894 (t) cc_final: 0.8166 (p) REVERT: B 143 ARG cc_start: 0.7569 (mtm180) cc_final: 0.7339 (mtp-110) REVERT: B 144 VAL cc_start: 0.8739 (t) cc_final: 0.8350 (p) REVERT: B 151 MET cc_start: 0.8124 (mtm) cc_final: 0.7678 (mtm) REVERT: B 183 GLU cc_start: 0.8985 (mp0) cc_final: 0.8728 (mp0) REVERT: B 187 MET cc_start: 0.8717 (mpp) cc_final: 0.8435 (mpp) REVERT: B 190 GLU cc_start: 0.8719 (mm-30) cc_final: 0.8217 (mm-30) REVERT: B 197 LYS cc_start: 0.9288 (mtmm) cc_final: 0.8970 (mtmm) REVERT: B 222 ILE cc_start: 0.8591 (mp) cc_final: 0.8020 (tp) REVERT: B 231 ASN cc_start: 0.8944 (t0) cc_final: 0.8639 (t0) REVERT: B 235 ASP cc_start: 0.7889 (m-30) cc_final: 0.7662 (m-30) REVERT: B 239 TRP cc_start: 0.7824 (m100) cc_final: 0.7413 (m100) REVERT: B 247 MET cc_start: 0.7479 (tmm) cc_final: 0.6704 (tmm) REVERT: B 317 MET cc_start: 0.8772 (tpt) cc_final: 0.8448 (tpt) REVERT: B 324 TRP cc_start: 0.8877 (t-100) cc_final: 0.8324 (t-100) REVERT: B 336 SER cc_start: 0.9064 (p) cc_final: 0.8856 (p) REVERT: B 337 LYS cc_start: 0.8502 (tttt) cc_final: 0.8215 (tttt) REVERT: B 341 ARG cc_start: 0.8625 (ptm-80) cc_final: 0.8233 (ptm-80) REVERT: B 353 VAL cc_start: 0.7758 (t) cc_final: 0.7557 (m) REVERT: B 354 LEU cc_start: 0.8099 (mm) cc_final: 0.7740 (mm) REVERT: B 357 ILE cc_start: 0.8478 (mt) cc_final: 0.8202 (mm) REVERT: B 367 MET cc_start: 0.8015 (mtp) cc_final: 0.7135 (mtp) REVERT: B 368 PHE cc_start: 0.8654 (m-80) cc_final: 0.8338 (m-10) REVERT: B 369 GLU cc_start: 0.8076 (tm-30) cc_final: 0.7823 (tm-30) REVERT: B 371 TYR cc_start: 0.8339 (m-10) cc_final: 0.8065 (m-80) REVERT: B 373 LYS cc_start: 0.8954 (mttt) cc_final: 0.8651 (mmmt) REVERT: B 376 TYR cc_start: 0.7921 (m-10) cc_final: 0.7654 (m-80) REVERT: B 384 MET cc_start: 0.8651 (pmm) cc_final: 0.8158 (pmm) REVERT: B 386 LYS cc_start: 0.8474 (mttt) cc_final: 0.7727 (mttt) REVERT: B 388 LEU cc_start: 0.8555 (mm) cc_final: 0.8234 (mm) REVERT: B 389 LYS cc_start: 0.8854 (mttt) cc_final: 0.8489 (mttt) REVERT: B 391 GLU cc_start: 0.8782 (tp30) cc_final: 0.8479 (tp30) REVERT: B 407 ARG cc_start: 0.8626 (mtm-85) cc_final: 0.8022 (ptp-110) REVERT: B 417 ASP cc_start: 0.7443 (t0) cc_final: 0.7167 (t0) REVERT: B 426 GLN cc_start: 0.9121 (mt0) cc_final: 0.8810 (mt0) REVERT: B 434 ASN cc_start: 0.8650 (m-40) cc_final: 0.8437 (m-40) REVERT: B 444 ASN cc_start: 0.8474 (m-40) cc_final: 0.8120 (m-40) REVERT: B 446 LEU cc_start: 0.8713 (tp) cc_final: 0.8005 (tp) REVERT: B 450 LEU cc_start: 0.9261 (mt) cc_final: 0.9031 (mt) REVERT: B 465 ILE cc_start: 0.9329 (mt) cc_final: 0.8998 (mm) REVERT: B 466 LYS cc_start: 0.9146 (pttt) cc_final: 0.8494 (pttt) REVERT: B 467 LYS cc_start: 0.8910 (mttt) cc_final: 0.8345 (mttt) REVERT: B 471 MET cc_start: 0.8118 (tpp) cc_final: 0.7542 (tpp) REVERT: B 483 MET cc_start: 0.8040 (mmm) cc_final: 0.6993 (mmm) REVERT: B 486 LEU cc_start: 0.8486 (mt) cc_final: 0.8200 (mt) REVERT: B 505 GLU cc_start: 0.7209 (mm-30) cc_final: 0.6603 (mm-30) REVERT: B 556 GLN cc_start: 0.9163 (mt0) cc_final: 0.8868 (mt0) REVERT: B 559 LEU cc_start: 0.9220 (mt) cc_final: 0.8950 (tp) REVERT: B 567 ASN cc_start: 0.8121 (t0) cc_final: 0.7833 (t0) REVERT: B 626 LEU cc_start: 0.9016 (mt) cc_final: 0.8590 (mt) REVERT: B 629 LYS cc_start: 0.8591 (mttt) cc_final: 0.8132 (mttt) REVERT: B 636 LEU cc_start: 0.8314 (tp) cc_final: 0.7637 (tp) REVERT: B 638 ASN cc_start: 0.8483 (t0) cc_final: 0.8126 (t0) REVERT: B 647 SER cc_start: 0.8272 (m) cc_final: 0.7993 (p) REVERT: M 24 VAL cc_start: 0.8670 (t) cc_final: 0.8412 (m) REVERT: M 26 GLN cc_start: 0.8243 (tt0) cc_final: 0.7984 (mt0) REVERT: M 29 CYS cc_start: 0.8892 (m) cc_final: 0.7431 (t) REVERT: M 34 GLU cc_start: 0.8309 (tt0) cc_final: 0.8082 (tt0) REVERT: M 43 GLU cc_start: 0.8712 (tp30) cc_final: 0.8416 (tp30) REVERT: M 48 VAL cc_start: 0.8616 (t) cc_final: 0.8291 (p) REVERT: M 57 ILE cc_start: 0.8102 (mt) cc_final: 0.7792 (mm) REVERT: M 63 LYS cc_start: 0.8982 (mttt) cc_final: 0.8410 (mmmt) REVERT: M 78 PHE cc_start: 0.8505 (t80) cc_final: 0.8259 (t80) REVERT: M 80 ILE cc_start: 0.8611 (tp) cc_final: 0.8405 (tp) REVERT: M 91 GLN cc_start: 0.8237 (tt0) cc_final: 0.7860 (tt0) REVERT: M 99 GLU cc_start: 0.8398 (pp20) cc_final: 0.7908 (pp20) REVERT: M 111 GLU cc_start: 0.8323 (tp30) cc_final: 0.8117 (tp30) REVERT: M 112 LEU cc_start: 0.8752 (mt) cc_final: 0.8484 (mm) REVERT: M 115 GLU cc_start: 0.8730 (tp30) cc_final: 0.8446 (tp30) REVERT: M 119 ASN cc_start: 0.7034 (t0) cc_final: 0.6204 (t0) REVERT: M 123 LEU cc_start: 0.8344 (tp) cc_final: 0.8111 (tp) REVERT: M 164 ASN cc_start: 0.8586 (p0) cc_final: 0.8128 (t0) REVERT: M 168 ARG cc_start: 0.8161 (ttp-170) cc_final: 0.7259 (ttp-170) REVERT: M 223 MET cc_start: 0.7188 (mmp) cc_final: 0.6669 (mmp) REVERT: M 238 ARG cc_start: 0.8304 (mtt180) cc_final: 0.7720 (mtm-85) REVERT: M 250 PHE cc_start: 0.7842 (p90) cc_final: 0.7423 (p90) REVERT: M 275 TYR cc_start: 0.8157 (p90) cc_final: 0.7862 (p90) REVERT: M 290 ARG cc_start: 0.8266 (ptt-90) cc_final: 0.8061 (ptt-90) REVERT: M 308 ILE cc_start: 0.8677 (mt) cc_final: 0.8109 (mm) REVERT: M 312 VAL cc_start: 0.8939 (t) cc_final: 0.7791 (m) REVERT: M 314 MET cc_start: 0.8024 (mmm) cc_final: 0.7583 (mmm) REVERT: M 341 TRP cc_start: 0.6690 (t60) cc_final: 0.6485 (t60) REVERT: M 342 ASP cc_start: 0.7840 (t0) cc_final: 0.7505 (t0) REVERT: M 354 LEU cc_start: 0.8264 (tp) cc_final: 0.6660 (tp) REVERT: M 360 LEU cc_start: 0.8558 (mt) cc_final: 0.7987 (pp) REVERT: M 366 LYS cc_start: 0.8362 (pttt) cc_final: 0.8132 (pttt) REVERT: M 378 LYS cc_start: 0.8647 (tmmt) cc_final: 0.8258 (tttm) REVERT: M 384 ILE cc_start: 0.8834 (OUTLIER) cc_final: 0.8589 (tp) REVERT: M 387 LEU cc_start: 0.8390 (tp) cc_final: 0.8139 (tp) REVERT: M 388 LYS cc_start: 0.8795 (tppt) cc_final: 0.8554 (tppt) REVERT: M 389 VAL cc_start: 0.8828 (m) cc_final: 0.8007 (p) REVERT: M 390 ASN cc_start: 0.8650 (t0) cc_final: 0.8268 (t0) REVERT: M 392 LEU cc_start: 0.8886 (tp) cc_final: 0.7983 (pp) REVERT: M 413 LYS cc_start: 0.8146 (mmtt) cc_final: 0.7702 (mmmm) REVERT: S 8 PHE cc_start: 0.7142 (p90) cc_final: 0.6276 (p90) REVERT: S 18 LYS cc_start: 0.8457 (tttp) cc_final: 0.7826 (tttp) REVERT: S 50 LEU cc_start: 0.8198 (tp) cc_final: 0.7871 (tt) REVERT: S 51 GLU cc_start: 0.8004 (pm20) cc_final: 0.7314 (pm20) REVERT: S 75 PHE cc_start: 0.7783 (m-80) cc_final: 0.7393 (m-80) REVERT: S 113 VAL cc_start: 0.8891 (p) cc_final: 0.7810 (p) REVERT: S 115 LYS cc_start: 0.8941 (mtmm) cc_final: 0.8486 (mtmm) REVERT: S 117 HIS cc_start: 0.8516 (m90) cc_final: 0.8008 (m90) REVERT: S 120 LEU cc_start: 0.9145 (tp) cc_final: 0.8915 (tp) REVERT: S 133 ASN cc_start: 0.8218 (t0) cc_final: 0.8012 (t0) REVERT: C 17 GLU cc_start: 0.8287 (pm20) cc_final: 0.7975 (pm20) REVERT: C 18 MET cc_start: 0.6732 (mmp) cc_final: 0.6299 (mmp) REVERT: C 22 MET cc_start: 0.7874 (ttp) cc_final: 0.7245 (ttp) REVERT: C 25 LEU cc_start: 0.8482 (mt) cc_final: 0.8041 (mt) REVERT: C 33 ILE cc_start: 0.8873 (mt) cc_final: 0.8479 (mt) REVERT: C 36 LYS cc_start: 0.7980 (tttp) cc_final: 0.7551 (tttp) REVERT: C 52 ASN cc_start: 0.7347 (m110) cc_final: 0.7048 (m110) REVERT: C 82 PHE cc_start: 0.8266 (m-10) cc_final: 0.7875 (m-10) REVERT: C 88 LEU cc_start: 0.7179 (tt) cc_final: 0.6766 (tt) REVERT: C 108 MET cc_start: 0.8616 (mtm) cc_final: 0.8144 (mtm) REVERT: C 110 MET cc_start: 0.8797 (mtm) cc_final: 0.8247 (mtm) REVERT: C 116 LEU cc_start: 0.8543 (mt) cc_final: 0.8250 (mt) REVERT: C 127 LYS cc_start: 0.7007 (mttt) cc_final: 0.6720 (mttt) REVERT: C 130 LEU cc_start: 0.7627 (mt) cc_final: 0.7325 (mt) REVERT: C 151 ARG cc_start: 0.8077 (mmm-85) cc_final: 0.7798 (tpp-160) REVERT: C 166 LEU cc_start: 0.9128 (mt) cc_final: 0.8903 (mt) REVERT: C 167 TYR cc_start: 0.7950 (m-10) cc_final: 0.7423 (m-10) REVERT: C 171 ASP cc_start: 0.8180 (m-30) cc_final: 0.7827 (m-30) REVERT: d 19 GLN cc_start: 0.8948 (mt0) cc_final: 0.8600 (tm-30) REVERT: d 22 VAL cc_start: 0.8745 (m) cc_final: 0.8522 (m) REVERT: d 64 TYR cc_start: 0.8305 (t80) cc_final: 0.7865 (t80) REVERT: d 110 MET cc_start: 0.8077 (ptp) cc_final: 0.7193 (ttt) REVERT: d 116 ILE cc_start: 0.8167 (mp) cc_final: 0.7899 (mp) REVERT: d 118 LYS cc_start: 0.8944 (tttt) cc_final: 0.8502 (pttt) REVERT: d 152 MET cc_start: 0.8512 (ptt) cc_final: 0.7684 (ptt) REVERT: d 155 MET cc_start: 0.8344 (mtm) cc_final: 0.7831 (mtm) REVERT: d 157 HIS cc_start: 0.6682 (t-90) cc_final: 0.6129 (t-90) REVERT: d 159 LYS cc_start: 0.8418 (mmtt) cc_final: 0.8045 (tptt) REVERT: d 174 PHE cc_start: 0.8115 (m-80) cc_final: 0.7814 (m-80) REVERT: d 177 TYR cc_start: 0.7805 (m-80) cc_final: 0.7392 (m-80) REVERT: d 185 PHE cc_start: 0.8778 (t80) cc_final: 0.7995 (t80) REVERT: d 189 LYS cc_start: 0.8901 (mtmt) cc_final: 0.8405 (mttt) REVERT: d 218 TYR cc_start: 0.6904 (p90) cc_final: 0.6631 (p90) REVERT: d 225 PHE cc_start: 0.8366 (m-80) cc_final: 0.8051 (m-80) REVERT: d 300 SER cc_start: 0.8901 (m) cc_final: 0.8619 (p) REVERT: d 303 LEU cc_start: 0.9096 (tp) cc_final: 0.8521 (tp) REVERT: d 304 CYS cc_start: 0.8991 (m) cc_final: 0.8705 (m) REVERT: d 307 LYS cc_start: 0.8718 (mmtt) cc_final: 0.8233 (mmtt) REVERT: d 320 LYS cc_start: 0.8931 (mtpt) cc_final: 0.8491 (mmtm) REVERT: d 327 MET cc_start: 0.7611 (tpp) cc_final: 0.6711 (tpp) REVERT: d 347 GLN cc_start: 0.9066 (tp-100) cc_final: 0.8774 (tp40) REVERT: d 354 GLU cc_start: 0.8542 (pp20) cc_final: 0.8253 (pp20) REVERT: d 370 LYS cc_start: 0.8860 (mptt) cc_final: 0.8560 (mmmt) REVERT: d 373 LEU cc_start: 0.9151 (tp) cc_final: 0.8733 (pp) REVERT: d 377 VAL cc_start: 0.9029 (t) cc_final: 0.8707 (t) REVERT: d 378 LYS cc_start: 0.8939 (mttt) cc_final: 0.8605 (mttt) REVERT: d 381 MET cc_start: 0.8502 (mtp) cc_final: 0.8251 (mtp) REVERT: d 392 TYR cc_start: 0.8009 (t80) cc_final: 0.7545 (t80) REVERT: d 393 ARG cc_start: 0.8945 (mtt180) cc_final: 0.8277 (mtt180) REVERT: d 394 ASP cc_start: 0.8281 (m-30) cc_final: 0.7586 (t70) REVERT: d 395 GLU cc_start: 0.8335 (tp30) cc_final: 0.7253 (tp30) REVERT: d 396 LEU cc_start: 0.9132 (mt) cc_final: 0.8647 (mt) REVERT: d 398 THR cc_start: 0.9009 (m) cc_final: 0.8083 (p) REVERT: d 399 LYS cc_start: 0.8705 (mmmt) cc_final: 0.7470 (mmmt) REVERT: d 421 ILE cc_start: 0.9045 (mt) cc_final: 0.8398 (mt) REVERT: d 422 LEU cc_start: 0.9266 (tp) cc_final: 0.8971 (mt) REVERT: d 425 LEU cc_start: 0.8865 (mt) cc_final: 0.8532 (mt) REVERT: d 432 ARG cc_start: 0.7650 (ptt180) cc_final: 0.6941 (ptt180) REVERT: d 435 HIS cc_start: 0.8521 (p-80) cc_final: 0.7805 (p-80) REVERT: d 441 MET cc_start: 0.8953 (mtp) cc_final: 0.8319 (mtp) REVERT: d 451 ILE cc_start: 0.8821 (tp) cc_final: 0.8584 (tp) REVERT: d 453 LYS cc_start: 0.8475 (tttt) cc_final: 0.7640 (tptp) REVERT: d 458 GLN cc_start: 0.8560 (mm-40) cc_final: 0.8001 (mm-40) REVERT: d 459 MET cc_start: 0.9091 (mtm) cc_final: 0.8798 (ptp) REVERT: d 488 ILE cc_start: 0.8553 (mm) cc_final: 0.7838 (mm) REVERT: d 501 HIS cc_start: 0.8614 (t70) cc_final: 0.8064 (t70) REVERT: d 506 MET cc_start: 0.7927 (mmp) cc_final: 0.7631 (mmp) REVERT: d 518 ILE cc_start: 0.8258 (mm) cc_final: 0.7970 (mm) REVERT: d 524 GLN cc_start: 0.8751 (tp40) cc_final: 0.8028 (tp-100) REVERT: b 42 LYS cc_start: 0.8280 (mptt) cc_final: 0.7598 (mmtm) REVERT: b 45 GLU cc_start: 0.8766 (mp0) cc_final: 0.8448 (mp0) REVERT: b 46 ASP cc_start: 0.8388 (m-30) cc_final: 0.7866 (m-30) REVERT: b 48 LYS cc_start: 0.9342 (mttt) cc_final: 0.8715 (mttm) REVERT: b 49 GLN cc_start: 0.8982 (mt0) cc_final: 0.8460 (mm110) REVERT: b 51 LEU cc_start: 0.9117 (mt) cc_final: 0.8691 (pp) REVERT: b 54 ASN cc_start: 0.8548 (m-40) cc_final: 0.7929 (t0) REVERT: b 55 LYS cc_start: 0.8304 (mttt) cc_final: 0.7923 (ttmm) REVERT: b 65 ARG cc_start: 0.8761 (mtt90) cc_final: 0.8552 (mtt180) REVERT: b 69 MET cc_start: 0.8222 (mtp) cc_final: 0.7576 (mtp) REVERT: b 72 LYS cc_start: 0.8827 (mttt) cc_final: 0.8522 (mtpp) REVERT: b 80 PHE cc_start: 0.8374 (t80) cc_final: 0.8071 (t80) REVERT: b 90 LYS cc_start: 0.8510 (mmtt) cc_final: 0.8265 (mmtt) REVERT: b 94 ILE cc_start: 0.8850 (mm) cc_final: 0.8496 (mm) REVERT: b 95 LYS cc_start: 0.8746 (mttt) cc_final: 0.8085 (mttt) REVERT: b 96 LYS cc_start: 0.9011 (mmtm) cc_final: 0.8325 (mmmm) REVERT: b 112 LEU cc_start: 0.8673 (mt) cc_final: 0.8009 (mt) REVERT: b 132 ARG cc_start: 0.8235 (mtm-85) cc_final: 0.7821 (ttp-110) REVERT: b 137 ARG cc_start: 0.8100 (mtp180) cc_final: 0.7620 (mtp85) REVERT: b 139 LEU cc_start: 0.8767 (tp) cc_final: 0.8424 (tp) REVERT: b 141 SER cc_start: 0.8942 (t) cc_final: 0.8227 (p) REVERT: b 143 ARG cc_start: 0.7661 (mtm180) cc_final: 0.7166 (mtp-110) REVERT: b 151 MET cc_start: 0.7988 (mtm) cc_final: 0.7446 (mtm) REVERT: b 153 LEU cc_start: 0.8801 (mt) cc_final: 0.8548 (mt) REVERT: b 186 GLU cc_start: 0.8485 (pm20) cc_final: 0.8107 (pm20) REVERT: b 187 MET cc_start: 0.8741 (mpp) cc_final: 0.8523 (mpp) REVERT: b 190 GLU cc_start: 0.8572 (mm-30) cc_final: 0.8143 (mm-30) REVERT: b 192 ILE cc_start: 0.8940 (mt) cc_final: 0.8690 (mt) REVERT: b 208 VAL cc_start: 0.8542 (t) cc_final: 0.8231 (p) REVERT: b 220 ASP cc_start: 0.8173 (p0) cc_final: 0.7870 (p0) REVERT: b 222 ILE cc_start: 0.8793 (mp) cc_final: 0.8401 (tt) REVERT: b 231 ASN cc_start: 0.9049 (t0) cc_final: 0.8745 (t0) REVERT: b 235 ASP cc_start: 0.8126 (m-30) cc_final: 0.7916 (m-30) REVERT: b 239 TRP cc_start: 0.7768 (m100) cc_final: 0.7396 (m100) REVERT: b 244 ILE cc_start: 0.8811 (mt) cc_final: 0.8083 (tp) REVERT: b 247 MET cc_start: 0.7246 (tmm) cc_final: 0.6378 (tmm) REVERT: b 293 MET cc_start: 0.6005 (ttm) cc_final: 0.5176 (ttm) REVERT: b 294 ASP cc_start: 0.8403 (t0) cc_final: 0.8126 (t0) REVERT: b 298 ARG cc_start: 0.8071 (tpp-160) cc_final: 0.7234 (mmm160) REVERT: b 302 ARG cc_start: 0.8377 (ptp-110) cc_final: 0.7832 (ttm110) REVERT: b 317 MET cc_start: 0.8803 (tpt) cc_final: 0.8263 (tpt) REVERT: b 321 GLN cc_start: 0.8256 (tt0) cc_final: 0.7549 (tp40) REVERT: b 324 TRP cc_start: 0.8925 (t-100) cc_final: 0.8243 (t-100) REVERT: b 341 ARG cc_start: 0.8589 (ptm-80) cc_final: 0.8040 (ptm-80) REVERT: b 347 ARG cc_start: 0.7027 (ptm-80) cc_final: 0.6529 (ptm-80) REVERT: b 348 GLU cc_start: 0.8075 (mm-30) cc_final: 0.7695 (mm-30) REVERT: b 354 LEU cc_start: 0.8415 (mm) cc_final: 0.7958 (mm) REVERT: b 357 ILE cc_start: 0.8566 (mt) cc_final: 0.8092 (tt) REVERT: b 360 MET cc_start: 0.8340 (mtt) cc_final: 0.8115 (mtt) REVERT: b 368 PHE cc_start: 0.8649 (m-80) cc_final: 0.8292 (m-10) REVERT: b 369 GLU cc_start: 0.8022 (tm-30) cc_final: 0.7744 (tm-30) REVERT: b 373 LYS cc_start: 0.8965 (mttt) cc_final: 0.8590 (mmmt) REVERT: b 376 TYR cc_start: 0.7931 (m-10) cc_final: 0.7703 (m-80) REVERT: b 379 SER cc_start: 0.8251 (t) cc_final: 0.7930 (p) REVERT: b 386 LYS cc_start: 0.8534 (mttt) cc_final: 0.7790 (mttt) REVERT: b 389 LYS cc_start: 0.9007 (mttt) cc_final: 0.8769 (mttt) REVERT: b 390 LEU cc_start: 0.8601 (tp) cc_final: 0.8358 (tp) REVERT: b 391 GLU cc_start: 0.8647 (tp30) cc_final: 0.7991 (tp30) REVERT: b 426 GLN cc_start: 0.9135 (mt0) cc_final: 0.8456 (mm-40) REVERT: b 434 ASN cc_start: 0.8592 (m-40) cc_final: 0.8363 (m-40) REVERT: b 443 LEU cc_start: 0.8965 (mt) cc_final: 0.8741 (pp) REVERT: b 444 ASN cc_start: 0.8597 (m-40) cc_final: 0.8077 (m-40) REVERT: b 446 LEU cc_start: 0.8803 (tp) cc_final: 0.8491 (tp) REVERT: b 450 LEU cc_start: 0.9276 (mt) cc_final: 0.9069 (mt) REVERT: b 454 ASP cc_start: 0.7797 (t70) cc_final: 0.7546 (t0) REVERT: b 465 ILE cc_start: 0.9411 (mt) cc_final: 0.9135 (mm) REVERT: b 466 LYS cc_start: 0.9180 (pttt) cc_final: 0.8483 (pttt) REVERT: b 471 MET cc_start: 0.8153 (tpp) cc_final: 0.7464 (tpp) REVERT: b 483 MET cc_start: 0.8366 (mmm) cc_final: 0.7382 (mmm) REVERT: b 485 LYS cc_start: 0.8752 (pttt) cc_final: 0.8532 (pttm) REVERT: b 486 LEU cc_start: 0.8648 (mt) cc_final: 0.8398 (mt) REVERT: b 530 ASP cc_start: 0.7787 (m-30) cc_final: 0.7447 (m-30) REVERT: b 552 LYS cc_start: 0.9080 (tttp) cc_final: 0.8662 (ttmm) REVERT: b 556 GLN cc_start: 0.9096 (mt0) cc_final: 0.8720 (mt0) REVERT: b 559 LEU cc_start: 0.9085 (mt) cc_final: 0.8721 (tp) REVERT: b 626 LEU cc_start: 0.8990 (mt) cc_final: 0.8746 (mt) REVERT: b 629 LYS cc_start: 0.8556 (mttt) cc_final: 0.8114 (mttt) REVERT: b 635 GLU cc_start: 0.7521 (pp20) cc_final: 0.7157 (pp20) REVERT: b 636 LEU cc_start: 0.8433 (tp) cc_final: 0.7890 (tp) REVERT: b 647 SER cc_start: 0.8356 (m) cc_final: 0.7909 (p) REVERT: m 24 VAL cc_start: 0.8829 (t) cc_final: 0.8574 (m) REVERT: m 29 CYS cc_start: 0.8995 (m) cc_final: 0.7649 (t) REVERT: m 43 GLU cc_start: 0.8761 (tp30) cc_final: 0.8373 (tp30) REVERT: m 57 ILE cc_start: 0.7779 (mt) cc_final: 0.7508 (mm) REVERT: m 80 ILE cc_start: 0.8645 (tp) cc_final: 0.8405 (tp) REVERT: m 99 GLU cc_start: 0.8314 (pp20) cc_final: 0.7743 (pp20) REVERT: m 108 ILE cc_start: 0.8976 (tp) cc_final: 0.8618 (tp) REVERT: m 112 LEU cc_start: 0.8852 (mt) cc_final: 0.8634 (mm) REVERT: m 115 GLU cc_start: 0.8669 (tp30) cc_final: 0.8360 (tp30) REVERT: m 119 ASN cc_start: 0.7123 (t0) cc_final: 0.6482 (t160) REVERT: m 121 PHE cc_start: 0.7357 (m-10) cc_final: 0.7091 (m-10) REVERT: m 152 ASN cc_start: 0.8356 (m-40) cc_final: 0.8088 (m-40) REVERT: m 164 ASN cc_start: 0.8605 (p0) cc_final: 0.8198 (t0) REVERT: m 168 ARG cc_start: 0.8151 (ttp-170) cc_final: 0.7404 (ttp-170) REVERT: m 223 MET cc_start: 0.6887 (mmp) cc_final: 0.6264 (mmp) REVERT: m 238 ARG cc_start: 0.8218 (mtt180) cc_final: 0.7590 (mtm-85) REVERT: m 250 PHE cc_start: 0.7551 (p90) cc_final: 0.7072 (p90) REVERT: m 252 PRO cc_start: 0.8640 (Cg_endo) cc_final: 0.8288 (Cg_exo) REVERT: m 275 TYR cc_start: 0.8247 (p90) cc_final: 0.7602 (p90) REVERT: m 277 LYS cc_start: 0.8803 (mptt) cc_final: 0.8602 (mptt) REVERT: m 299 GLN cc_start: 0.8596 (tp-100) cc_final: 0.8143 (tp-100) REVERT: m 306 GLU cc_start: 0.7964 (pm20) cc_final: 0.7599 (pm20) REVERT: m 308 ILE cc_start: 0.8647 (mt) cc_final: 0.8230 (mm) REVERT: m 312 VAL cc_start: 0.8903 (t) cc_final: 0.7952 (m) REVERT: m 314 MET cc_start: 0.7994 (mmm) cc_final: 0.7598 (mmm) REVERT: m 333 ASP cc_start: 0.7937 (t70) cc_final: 0.7359 (t0) REVERT: m 360 LEU cc_start: 0.8729 (mt) cc_final: 0.8173 (pp) REVERT: m 361 GLN cc_start: 0.7642 (tp40) cc_final: 0.7274 (tm-30) REVERT: m 378 LYS cc_start: 0.8755 (tmmt) cc_final: 0.8402 (tmtt) REVERT: m 380 GLN cc_start: 0.8501 (tp-100) cc_final: 0.7969 (mm110) REVERT: m 387 LEU cc_start: 0.8326 (tp) cc_final: 0.8117 (tp) REVERT: m 389 VAL cc_start: 0.8555 (m) cc_final: 0.7611 (p) REVERT: m 390 ASN cc_start: 0.8545 (t0) cc_final: 0.7848 (t0) REVERT: m 406 LYS cc_start: 0.8514 (mtpt) cc_final: 0.7943 (ttmm) REVERT: m 413 LYS cc_start: 0.8064 (mmtt) cc_final: 0.7823 (mmtt) REVERT: s 8 PHE cc_start: 0.6911 (p90) cc_final: 0.5989 (p90) REVERT: s 19 PHE cc_start: 0.7831 (m-80) cc_final: 0.7545 (m-80) REVERT: s 33 ARG cc_start: 0.8313 (mtt90) cc_final: 0.7888 (mtt180) REVERT: s 67 HIS cc_start: 0.6878 (p-80) cc_final: 0.6544 (p-80) REVERT: s 75 PHE cc_start: 0.7743 (m-80) cc_final: 0.7362 (m-80) REVERT: s 91 GLN cc_start: 0.8405 (tp40) cc_final: 0.7888 (tp40) REVERT: s 101 PHE cc_start: 0.7260 (m-80) cc_final: 0.6946 (m-80) REVERT: s 112 HIS cc_start: 0.7513 (m-70) cc_final: 0.6848 (m-70) REVERT: s 115 LYS cc_start: 0.8952 (mtmm) cc_final: 0.8716 (mtmm) REVERT: s 117 HIS cc_start: 0.8566 (m90) cc_final: 0.8068 (m90) REVERT: s 120 LEU cc_start: 0.9136 (tp) cc_final: 0.8935 (tp) REVERT: s 133 ASN cc_start: 0.8191 (t0) cc_final: 0.7966 (t0) REVERT: a 71 LEU cc_start: 0.8037 (tp) cc_final: 0.7798 (tt) REVERT: a 171 ASP cc_start: 0.8657 (m-30) cc_final: 0.8400 (m-30) REVERT: c 17 GLU cc_start: 0.8314 (pm20) cc_final: 0.7865 (pm20) REVERT: c 22 MET cc_start: 0.8012 (ttp) cc_final: 0.7452 (ttp) REVERT: c 25 LEU cc_start: 0.8509 (mt) cc_final: 0.7979 (mt) REVERT: c 30 LYS cc_start: 0.7966 (mtmt) cc_final: 0.7744 (mtmt) REVERT: c 33 ILE cc_start: 0.8914 (mt) cc_final: 0.8627 (mt) REVERT: c 36 LYS cc_start: 0.8184 (tttp) cc_final: 0.7730 (tttp) REVERT: c 52 ASN cc_start: 0.7422 (m110) cc_final: 0.6972 (m110) REVERT: c 64 THR cc_start: 0.6726 (m) cc_final: 0.6486 (p) REVERT: c 81 TYR cc_start: 0.7819 (m-80) cc_final: 0.7568 (m-80) REVERT: c 82 PHE cc_start: 0.8388 (m-10) cc_final: 0.7930 (m-10) REVERT: c 83 GLN cc_start: 0.8308 (tp-100) cc_final: 0.7954 (tp40) REVERT: c 84 ASN cc_start: 0.8313 (m-40) cc_final: 0.7864 (m-40) REVERT: c 86 GLN cc_start: 0.7341 (mp10) cc_final: 0.7027 (mp10) REVERT: c 108 MET cc_start: 0.8619 (mtm) cc_final: 0.8076 (mtm) REVERT: c 110 MET cc_start: 0.8884 (mtm) cc_final: 0.8116 (mtm) REVERT: c 116 LEU cc_start: 0.8734 (mt) cc_final: 0.8496 (mt) REVERT: c 167 TYR cc_start: 0.7756 (m-10) cc_final: 0.7139 (m-10) REVERT: c 171 ASP cc_start: 0.8195 (m-30) cc_final: 0.7915 (m-30) outliers start: 4 outliers final: 0 residues processed: 1378 average time/residue: 0.2371 time to fit residues: 508.5655 Evaluate side-chains 1307 residues out of total 3756 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1306 time to evaluate : 1.216 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 416 random chunks: chunk 174 optimal weight: 0.9980 chunk 295 optimal weight: 0.9990 chunk 224 optimal weight: 1.9990 chunk 411 optimal weight: 0.8980 chunk 77 optimal weight: 0.7980 chunk 206 optimal weight: 1.9990 chunk 372 optimal weight: 1.9990 chunk 362 optimal weight: 3.9990 chunk 8 optimal weight: 7.9990 chunk 217 optimal weight: 8.9990 chunk 139 optimal weight: 4.9990 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 268 HIS ** D 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 551 GLN ** D 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 172 HIS B 419 GLN ** B 535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 26 GLN ** M 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 359 ASN S 118 ASN ** d 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 551 GLN ** d 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 581 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 225 ASN ** b 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 419 GLN b 506 ASN ** b 535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 26 GLN ** m 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 359 ASN s 118 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4197 r_free = 0.4197 target = 0.153131 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3757 r_free = 0.3757 target = 0.121595 restraints weight = 82369.987| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3822 r_free = 0.3822 target = 0.126342 restraints weight = 47553.475| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3868 r_free = 0.3868 target = 0.129678 restraints weight = 30662.181| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 31)----------------| | r_work = 0.3899 r_free = 0.3899 target = 0.131964 restraints weight = 21287.353| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 40)----------------| | r_work = 0.3921 r_free = 0.3921 target = 0.133615 restraints weight = 15755.642| |-----------------------------------------------------------------------------| r_work (final): 0.3898 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6986 moved from start: 0.1901 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 34336 Z= 0.176 Angle : 0.593 7.997 46482 Z= 0.319 Chirality : 0.043 0.227 5408 Planarity : 0.005 0.057 5858 Dihedral : 10.530 179.962 4596 Min Nonbonded Distance : 1.796 Molprobity Statistics. All-atom Clashscore : 14.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.24 % Favored : 97.76 % Rotamer: Outliers : 0.08 % Allowed : 1.94 % Favored : 97.98 % 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 are not related in a simple way. whole: 0.96 (0.13), residues: 4194 helix: 1.00 (0.11), residues: 2262 sheet: -0.56 (0.23), residues: 448 loop : 0.74 (0.18), residues: 1484 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG b 649 TYR 0.020 0.002 TYR b 251 PHE 0.018 0.001 PHE d 174 TRP 0.026 0.002 TRP m 341 HIS 0.010 0.001 HIS S 117 Details of bonding type rmsd covalent geometry : bond 0.00352 (34336) covalent geometry : angle 0.59276 (46482) hydrogen bonds : bond 0.04639 ( 1955) hydrogen bonds : angle 5.44612 ( 5697) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1364 residues out of total 3756 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1361 time to evaluate : 1.248 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: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 19 GLN cc_start: 0.8991 (mt0) cc_final: 0.8691 (tm-30) REVERT: D 39 CYS cc_start: 0.8844 (m) cc_final: 0.8630 (m) REVERT: D 64 TYR cc_start: 0.7984 (t80) cc_final: 0.7699 (t80) REVERT: D 110 MET cc_start: 0.8121 (ptp) cc_final: 0.6830 (ttt) REVERT: D 116 ILE cc_start: 0.8333 (mp) cc_final: 0.8123 (mp) REVERT: D 138 PHE cc_start: 0.7056 (t80) cc_final: 0.6774 (t80) REVERT: D 152 MET cc_start: 0.8630 (ptt) cc_final: 0.7894 (ptt) REVERT: D 155 MET cc_start: 0.8408 (mtm) cc_final: 0.7745 (mtm) REVERT: D 170 MET cc_start: 0.6958 (mmm) cc_final: 0.6590 (mmm) REVERT: D 174 PHE cc_start: 0.8105 (m-80) cc_final: 0.7817 (m-80) REVERT: D 177 TYR cc_start: 0.7701 (m-80) cc_final: 0.7194 (m-80) REVERT: D 185 PHE cc_start: 0.8604 (t80) cc_final: 0.8339 (t80) REVERT: D 218 TYR cc_start: 0.6905 (p90) cc_final: 0.6678 (p90) REVERT: D 221 LEU cc_start: 0.8601 (mp) cc_final: 0.8342 (mp) REVERT: D 225 PHE cc_start: 0.8089 (m-80) cc_final: 0.7783 (m-80) REVERT: D 240 LYS cc_start: 0.9056 (mmmt) cc_final: 0.8721 (mttp) REVERT: D 303 LEU cc_start: 0.9128 (tp) cc_final: 0.8531 (tp) REVERT: D 304 CYS cc_start: 0.9058 (m) cc_final: 0.8707 (m) REVERT: D 307 LYS cc_start: 0.8579 (mmtt) cc_final: 0.8123 (mmtt) REVERT: D 327 MET cc_start: 0.7675 (tpp) cc_final: 0.6641 (tpp) REVERT: D 336 LYS cc_start: 0.8852 (pptt) cc_final: 0.8398 (pttm) REVERT: D 344 LEU cc_start: 0.8871 (tp) cc_final: 0.8657 (tp) REVERT: D 347 GLN cc_start: 0.9093 (tp-100) cc_final: 0.8739 (tp-100) REVERT: D 354 GLU cc_start: 0.8339 (pp20) cc_final: 0.8072 (pp20) REVERT: D 371 LYS cc_start: 0.9229 (mttt) cc_final: 0.8630 (mmtm) REVERT: D 373 LEU cc_start: 0.9028 (tp) cc_final: 0.8615 (pp) REVERT: D 377 VAL cc_start: 0.9035 (t) cc_final: 0.8634 (t) REVERT: D 378 LYS cc_start: 0.9007 (mttt) cc_final: 0.8647 (mttt) REVERT: D 381 MET cc_start: 0.8220 (mtp) cc_final: 0.7997 (mtp) REVERT: D 392 TYR cc_start: 0.8049 (t80) cc_final: 0.7432 (t80) REVERT: D 393 ARG cc_start: 0.9027 (mtt180) cc_final: 0.8406 (mtt90) REVERT: D 394 ASP cc_start: 0.8505 (m-30) cc_final: 0.7793 (t70) REVERT: D 395 GLU cc_start: 0.8202 (tp30) cc_final: 0.7550 (tp30) REVERT: D 396 LEU cc_start: 0.8883 (mt) cc_final: 0.8298 (mt) REVERT: D 421 ILE cc_start: 0.8923 (mt) cc_final: 0.8094 (mt) REVERT: D 425 LEU cc_start: 0.8871 (mt) cc_final: 0.8481 (mt) REVERT: D 432 ARG cc_start: 0.7722 (mtm180) cc_final: 0.7431 (mtm180) REVERT: D 435 HIS cc_start: 0.8449 (p-80) cc_final: 0.7717 (p-80) REVERT: D 441 MET cc_start: 0.9054 (mtp) cc_final: 0.8325 (mtp) REVERT: D 452 ARG cc_start: 0.7564 (mtt180) cc_final: 0.7284 (mmt90) REVERT: D 453 LYS cc_start: 0.8424 (tttt) cc_final: 0.7588 (tptp) REVERT: D 459 MET cc_start: 0.8767 (mtt) cc_final: 0.8529 (mtt) REVERT: D 501 HIS cc_start: 0.8511 (t70) cc_final: 0.8128 (t70) REVERT: D 506 MET cc_start: 0.7753 (mmp) cc_final: 0.7519 (mmp) REVERT: D 524 GLN cc_start: 0.8869 (tp40) cc_final: 0.8223 (tp-100) REVERT: D 550 THR cc_start: 0.8625 (m) cc_final: 0.8056 (p) REVERT: B 42 LYS cc_start: 0.8415 (mptt) cc_final: 0.7811 (mptt) REVERT: B 43 LYS cc_start: 0.8914 (mtmt) cc_final: 0.8256 (mmtt) REVERT: B 46 ASP cc_start: 0.8476 (m-30) cc_final: 0.7987 (m-30) REVERT: B 49 GLN cc_start: 0.8888 (mt0) cc_final: 0.8250 (mm110) REVERT: B 51 LEU cc_start: 0.9119 (mt) cc_final: 0.8587 (pp) REVERT: B 54 ASN cc_start: 0.8490 (m-40) cc_final: 0.7509 (t0) REVERT: B 55 LYS cc_start: 0.8203 (mttt) cc_final: 0.7667 (mttt) REVERT: B 59 LYS cc_start: 0.8585 (mttm) cc_final: 0.8063 (mttm) REVERT: B 63 MET cc_start: 0.8304 (mmm) cc_final: 0.7909 (mmm) REVERT: B 69 MET cc_start: 0.8036 (mtp) cc_final: 0.7354 (mtp) REVERT: B 72 LYS cc_start: 0.8678 (mttt) cc_final: 0.8262 (mtpp) REVERT: B 80 PHE cc_start: 0.8362 (t80) cc_final: 0.8023 (t80) REVERT: B 90 LYS cc_start: 0.8678 (mmtt) cc_final: 0.8264 (mmtt) REVERT: B 91 ASN cc_start: 0.8320 (m-40) cc_final: 0.7960 (m-40) REVERT: B 93 GLU cc_start: 0.8556 (pm20) cc_final: 0.8186 (pm20) REVERT: B 94 ILE cc_start: 0.8943 (mt) cc_final: 0.8440 (mm) REVERT: B 95 LYS cc_start: 0.8754 (mttt) cc_final: 0.8132 (mttt) REVERT: B 137 ARG cc_start: 0.7900 (mtp180) cc_final: 0.7468 (ttm-80) REVERT: B 141 SER cc_start: 0.9102 (t) cc_final: 0.8141 (p) REVERT: B 144 VAL cc_start: 0.8776 (t) cc_final: 0.8383 (p) REVERT: B 151 MET cc_start: 0.8054 (mtm) cc_final: 0.7631 (mtm) REVERT: B 176 LYS cc_start: 0.8989 (mttt) cc_final: 0.8570 (mtpt) REVERT: B 187 MET cc_start: 0.8596 (mpp) cc_final: 0.8259 (mpp) REVERT: B 190 GLU cc_start: 0.8715 (mm-30) cc_final: 0.8175 (mm-30) REVERT: B 197 LYS cc_start: 0.9279 (mtmm) cc_final: 0.8915 (mtmm) REVERT: B 222 ILE cc_start: 0.8684 (mp) cc_final: 0.8081 (tp) REVERT: B 231 ASN cc_start: 0.8908 (t0) cc_final: 0.8615 (t0) REVERT: B 239 TRP cc_start: 0.7807 (m100) cc_final: 0.7363 (m100) REVERT: B 247 MET cc_start: 0.7272 (tmm) cc_final: 0.6416 (tmm) REVERT: B 249 THR cc_start: 0.8924 (m) cc_final: 0.8680 (p) REVERT: B 293 MET cc_start: 0.6214 (ttm) cc_final: 0.5341 (ttm) REVERT: B 294 ASP cc_start: 0.7914 (t0) cc_final: 0.7492 (t70) REVERT: B 298 ARG cc_start: 0.7979 (tpp-160) cc_final: 0.7088 (mmm160) REVERT: B 309 GLN cc_start: 0.8528 (mp10) cc_final: 0.8292 (mp10) REVERT: B 317 MET cc_start: 0.8718 (tpt) cc_final: 0.8446 (tpt) REVERT: B 321 GLN cc_start: 0.8119 (tt0) cc_final: 0.7626 (tp40) REVERT: B 324 TRP cc_start: 0.8880 (t-100) cc_final: 0.8351 (t-100) REVERT: B 336 SER cc_start: 0.9033 (p) cc_final: 0.8824 (p) REVERT: B 337 LYS cc_start: 0.8487 (tttt) cc_final: 0.8246 (tttt) REVERT: B 341 ARG cc_start: 0.8630 (ptm-80) cc_final: 0.8239 (ptm-80) REVERT: B 346 ASN cc_start: 0.7547 (p0) cc_final: 0.7031 (p0) REVERT: B 353 VAL cc_start: 0.7628 (t) cc_final: 0.7419 (m) REVERT: B 354 LEU cc_start: 0.8107 (mm) cc_final: 0.7773 (mm) REVERT: B 357 ILE cc_start: 0.8501 (mt) cc_final: 0.8282 (mm) REVERT: B 367 MET cc_start: 0.8045 (mtp) cc_final: 0.7084 (mtp) REVERT: B 368 PHE cc_start: 0.8634 (m-80) cc_final: 0.8373 (m-10) REVERT: B 369 GLU cc_start: 0.8038 (tm-30) cc_final: 0.7809 (tm-30) REVERT: B 371 TYR cc_start: 0.8359 (m-10) cc_final: 0.8103 (m-80) REVERT: B 373 LYS cc_start: 0.8850 (mttt) cc_final: 0.8422 (mmmt) REVERT: B 384 MET cc_start: 0.8635 (pmm) cc_final: 0.8262 (pmm) REVERT: B 386 LYS cc_start: 0.8535 (mttt) cc_final: 0.7819 (mttt) REVERT: B 388 LEU cc_start: 0.8535 (mm) cc_final: 0.8248 (mm) REVERT: B 389 LYS cc_start: 0.8936 (mttt) cc_final: 0.8509 (mttt) REVERT: B 391 GLU cc_start: 0.8720 (tp30) cc_final: 0.8363 (tp30) REVERT: B 396 LEU cc_start: 0.8582 (mt) cc_final: 0.8358 (mt) REVERT: B 407 ARG cc_start: 0.8601 (mtm-85) cc_final: 0.8134 (ptp-110) REVERT: B 417 ASP cc_start: 0.7450 (t0) cc_final: 0.7144 (t0) REVERT: B 426 GLN cc_start: 0.9150 (mt0) cc_final: 0.8862 (mt0) REVERT: B 434 ASN cc_start: 0.8636 (m-40) cc_final: 0.8398 (m-40) REVERT: B 444 ASN cc_start: 0.8508 (m-40) cc_final: 0.8145 (m-40) REVERT: B 446 LEU cc_start: 0.8792 (tp) cc_final: 0.8351 (tp) REVERT: B 450 LEU cc_start: 0.9275 (mt) cc_final: 0.9042 (mt) REVERT: B 466 LYS cc_start: 0.8988 (pttt) cc_final: 0.8400 (pttt) REVERT: B 467 LYS cc_start: 0.8994 (mttt) cc_final: 0.8521 (mttt) REVERT: B 471 MET cc_start: 0.8332 (tpp) cc_final: 0.7724 (tpp) REVERT: B 482 HIS cc_start: 0.8130 (m90) cc_final: 0.7847 (m90) REVERT: B 483 MET cc_start: 0.7827 (mmm) cc_final: 0.6737 (mmm) REVERT: B 486 LEU cc_start: 0.8494 (mt) cc_final: 0.8208 (mt) REVERT: B 505 GLU cc_start: 0.7148 (mm-30) cc_final: 0.6559 (mm-30) REVERT: B 552 LYS cc_start: 0.9057 (mmmm) cc_final: 0.8547 (mmmm) REVERT: B 556 GLN cc_start: 0.9232 (mt0) cc_final: 0.8835 (mp10) REVERT: B 559 LEU cc_start: 0.9255 (mt) cc_final: 0.9012 (tp) REVERT: B 567 ASN cc_start: 0.8112 (t0) cc_final: 0.7816 (t0) REVERT: B 626 LEU cc_start: 0.9009 (mt) cc_final: 0.8563 (mt) REVERT: B 629 LYS cc_start: 0.8698 (mttt) cc_final: 0.8190 (mttt) REVERT: B 636 LEU cc_start: 0.8379 (tp) cc_final: 0.7851 (tp) REVERT: B 638 ASN cc_start: 0.8495 (t0) cc_final: 0.8181 (t0) REVERT: B 647 SER cc_start: 0.8314 (m) cc_final: 0.8026 (p) REVERT: M 24 VAL cc_start: 0.8718 (t) cc_final: 0.8481 (m) REVERT: M 29 CYS cc_start: 0.8907 (m) cc_final: 0.7479 (t) REVERT: M 34 GLU cc_start: 0.8309 (tt0) cc_final: 0.8102 (tt0) REVERT: M 36 GLN cc_start: 0.7833 (tt0) cc_final: 0.7614 (tt0) REVERT: M 43 GLU cc_start: 0.8721 (tp30) cc_final: 0.8422 (tp30) REVERT: M 48 VAL cc_start: 0.8637 (t) cc_final: 0.8314 (p) REVERT: M 57 ILE cc_start: 0.8095 (mt) cc_final: 0.7834 (mm) REVERT: M 63 LYS cc_start: 0.9017 (mttt) cc_final: 0.8513 (mmmt) REVERT: M 78 PHE cc_start: 0.8516 (t80) cc_final: 0.8295 (t80) REVERT: M 99 GLU cc_start: 0.8317 (pp20) cc_final: 0.7787 (pp20) REVERT: M 115 GLU cc_start: 0.8725 (tp30) cc_final: 0.8452 (tp30) REVERT: M 119 ASN cc_start: 0.7271 (t0) cc_final: 0.5611 (t0) REVERT: M 121 PHE cc_start: 0.7449 (m-10) cc_final: 0.7214 (m-10) REVERT: M 123 LEU cc_start: 0.8244 (tp) cc_final: 0.8015 (tp) REVERT: M 164 ASN cc_start: 0.8571 (p0) cc_final: 0.8119 (t0) REVERT: M 168 ARG cc_start: 0.8108 (ttp-170) cc_final: 0.7133 (ttp-170) REVERT: M 223 MET cc_start: 0.7227 (mmp) cc_final: 0.6726 (mmp) REVERT: M 238 ARG cc_start: 0.8398 (mtt180) cc_final: 0.7799 (mtm-85) REVERT: M 250 PHE cc_start: 0.7850 (p90) cc_final: 0.7395 (p90) REVERT: M 252 PRO cc_start: 0.8729 (Cg_endo) cc_final: 0.8390 (Cg_exo) REVERT: M 275 TYR cc_start: 0.8249 (p90) cc_final: 0.8027 (p90) REVERT: M 308 ILE cc_start: 0.8688 (mt) cc_final: 0.8172 (mm) REVERT: M 312 VAL cc_start: 0.8885 (t) cc_final: 0.7697 (m) REVERT: M 314 MET cc_start: 0.8036 (mmm) cc_final: 0.7579 (mmm) REVERT: M 330 TYR cc_start: 0.6753 (t80) cc_final: 0.5874 (t80) REVERT: M 342 ASP cc_start: 0.7790 (t0) cc_final: 0.7439 (t0) REVERT: M 354 LEU cc_start: 0.8210 (tp) cc_final: 0.6588 (tp) REVERT: M 360 LEU cc_start: 0.8641 (mt) cc_final: 0.8203 (pp) REVERT: M 366 LYS cc_start: 0.8382 (pttt) cc_final: 0.8150 (pttt) REVERT: M 378 LYS cc_start: 0.8742 (tmmt) cc_final: 0.8290 (tttm) REVERT: M 387 LEU cc_start: 0.8378 (tp) cc_final: 0.8116 (tp) REVERT: M 389 VAL cc_start: 0.8828 (m) cc_final: 0.8180 (p) REVERT: M 390 ASN cc_start: 0.8731 (t0) cc_final: 0.8313 (t0) REVERT: M 391 ARG cc_start: 0.8379 (mtp85) cc_final: 0.8159 (mtp85) REVERT: M 392 LEU cc_start: 0.8931 (tp) cc_final: 0.8328 (pp) REVERT: M 403 LYS cc_start: 0.8497 (mttt) cc_final: 0.8261 (mptt) REVERT: S 8 PHE cc_start: 0.7203 (p90) cc_final: 0.6261 (p90) REVERT: S 18 LYS cc_start: 0.8470 (tttp) cc_final: 0.7885 (tttp) REVERT: S 19 PHE cc_start: 0.7722 (m-80) cc_final: 0.6918 (m-80) REVERT: S 50 LEU cc_start: 0.8254 (tp) cc_final: 0.7916 (tt) REVERT: S 51 GLU cc_start: 0.8059 (pm20) cc_final: 0.7391 (pm20) REVERT: S 67 HIS cc_start: 0.6791 (p-80) cc_final: 0.6340 (p-80) REVERT: S 71 LEU cc_start: 0.6933 (mt) cc_final: 0.6704 (mt) REVERT: S 75 PHE cc_start: 0.7800 (m-80) cc_final: 0.7395 (m-80) REVERT: S 99 LYS cc_start: 0.8993 (mttt) cc_final: 0.8785 (ptmt) REVERT: S 113 VAL cc_start: 0.8887 (p) cc_final: 0.8093 (p) REVERT: S 115 LYS cc_start: 0.8956 (mtmm) cc_final: 0.8555 (mtmm) REVERT: S 117 HIS cc_start: 0.8417 (m90) cc_final: 0.7753 (m90) REVERT: S 123 MET cc_start: 0.8463 (tpp) cc_final: 0.8249 (tpp) REVERT: S 133 ASN cc_start: 0.8218 (t0) cc_final: 0.7951 (t0) REVERT: C 17 GLU cc_start: 0.8302 (pm20) cc_final: 0.7968 (pm20) REVERT: C 18 MET cc_start: 0.6907 (mmp) cc_final: 0.6393 (mmp) REVERT: C 19 ARG cc_start: 0.7372 (mtm180) cc_final: 0.7114 (mtm180) REVERT: C 22 MET cc_start: 0.7761 (ttp) cc_final: 0.7182 (ttp) REVERT: C 33 ILE cc_start: 0.8905 (mt) cc_final: 0.8485 (mt) REVERT: C 36 LYS cc_start: 0.7965 (tttp) cc_final: 0.7574 (tttp) REVERT: C 52 ASN cc_start: 0.7404 (m110) cc_final: 0.7086 (m110) REVERT: C 82 PHE cc_start: 0.8303 (m-10) cc_final: 0.8001 (m-10) REVERT: C 84 ASN cc_start: 0.8419 (m-40) cc_final: 0.8135 (m-40) REVERT: C 88 LEU cc_start: 0.7203 (tt) cc_final: 0.6854 (tt) REVERT: C 108 MET cc_start: 0.8600 (mtm) cc_final: 0.8128 (mtm) REVERT: C 110 MET cc_start: 0.8827 (mtm) cc_final: 0.8275 (mtm) REVERT: C 116 LEU cc_start: 0.8576 (mt) cc_final: 0.8278 (mt) REVERT: C 128 GLN cc_start: 0.8297 (mm-40) cc_final: 0.7951 (mt0) REVERT: C 130 LEU cc_start: 0.7585 (mt) cc_final: 0.7293 (mt) REVERT: C 151 ARG cc_start: 0.8046 (mmm-85) cc_final: 0.7794 (tpp-160) REVERT: C 166 LEU cc_start: 0.9114 (mt) cc_final: 0.8883 (mt) REVERT: C 167 TYR cc_start: 0.7925 (m-10) cc_final: 0.7446 (m-10) REVERT: C 171 ASP cc_start: 0.8227 (m-30) cc_final: 0.7916 (m-30) REVERT: d 19 GLN cc_start: 0.8922 (mt0) cc_final: 0.8598 (tm-30) REVERT: d 22 VAL cc_start: 0.8740 (m) cc_final: 0.8515 (m) REVERT: d 25 ILE cc_start: 0.8163 (pt) cc_final: 0.7951 (pt) REVERT: d 64 TYR cc_start: 0.8280 (t80) cc_final: 0.7827 (t80) REVERT: d 110 MET cc_start: 0.8102 (ptp) cc_final: 0.7153 (ttt) REVERT: d 116 ILE cc_start: 0.8228 (OUTLIER) cc_final: 0.7977 (mp) REVERT: d 152 MET cc_start: 0.8547 (ptt) cc_final: 0.7774 (ptt) REVERT: d 155 MET cc_start: 0.8314 (mtm) cc_final: 0.7951 (mtm) REVERT: d 159 LYS cc_start: 0.8443 (mmtt) cc_final: 0.7939 (tptt) REVERT: d 170 MET cc_start: 0.7117 (mmt) cc_final: 0.6867 (mmt) REVERT: d 174 PHE cc_start: 0.8126 (m-80) cc_final: 0.7825 (m-80) REVERT: d 177 TYR cc_start: 0.7727 (m-80) cc_final: 0.7164 (m-80) REVERT: d 185 PHE cc_start: 0.8785 (t80) cc_final: 0.8448 (t80) REVERT: d 193 GLU cc_start: 0.8280 (mp0) cc_final: 0.7990 (mp0) REVERT: d 218 TYR cc_start: 0.6755 (p90) cc_final: 0.6525 (p90) REVERT: d 225 PHE cc_start: 0.8355 (m-80) cc_final: 0.8064 (m-80) REVERT: d 300 SER cc_start: 0.8895 (m) cc_final: 0.8623 (p) REVERT: d 303 LEU cc_start: 0.9085 (tp) cc_final: 0.8524 (tp) REVERT: d 304 CYS cc_start: 0.8996 (m) cc_final: 0.8700 (m) REVERT: d 307 LYS cc_start: 0.8781 (mmtt) cc_final: 0.8283 (mmtt) REVERT: d 325 LEU cc_start: 0.9033 (tp) cc_final: 0.8537 (mt) REVERT: d 327 MET cc_start: 0.7670 (tpp) cc_final: 0.6752 (tpp) REVERT: d 341 HIS cc_start: 0.8595 (m90) cc_final: 0.8391 (m90) REVERT: d 347 GLN cc_start: 0.9033 (tp-100) cc_final: 0.8744 (tp40) REVERT: d 354 GLU cc_start: 0.8546 (pp20) cc_final: 0.8289 (pp20) REVERT: d 358 LEU cc_start: 0.9342 (tp) cc_final: 0.9132 (tt) REVERT: d 370 LYS cc_start: 0.8911 (mptt) cc_final: 0.8550 (mmmt) REVERT: d 378 LYS cc_start: 0.8951 (mttt) cc_final: 0.8636 (mttt) REVERT: d 381 MET cc_start: 0.8439 (mtp) cc_final: 0.8193 (mtp) REVERT: d 392 TYR cc_start: 0.7942 (t80) cc_final: 0.7592 (t80) REVERT: d 393 ARG cc_start: 0.8868 (mtt180) cc_final: 0.8312 (mtt90) REVERT: d 396 LEU cc_start: 0.9118 (mt) cc_final: 0.8614 (mt) REVERT: d 398 THR cc_start: 0.8990 (m) cc_final: 0.8080 (p) REVERT: d 399 LYS cc_start: 0.8682 (mmmt) cc_final: 0.7863 (mmmt) REVERT: d 421 ILE cc_start: 0.9028 (mt) cc_final: 0.8307 (mt) REVERT: d 425 LEU cc_start: 0.8889 (mt) cc_final: 0.8570 (mt) REVERT: d 432 ARG cc_start: 0.7643 (ptt180) cc_final: 0.7299 (ptt180) REVERT: d 435 HIS cc_start: 0.8479 (p-80) cc_final: 0.7801 (p-80) REVERT: d 441 MET cc_start: 0.9032 (mtp) cc_final: 0.8488 (mtp) REVERT: d 451 ILE cc_start: 0.8771 (tp) cc_final: 0.8570 (tp) REVERT: d 453 LYS cc_start: 0.8539 (tttt) cc_final: 0.7701 (tptp) REVERT: d 458 GLN cc_start: 0.8586 (mm-40) cc_final: 0.8035 (mm-40) REVERT: d 459 MET cc_start: 0.9020 (mtm) cc_final: 0.8816 (mtm) REVERT: d 506 MET cc_start: 0.7905 (mmp) cc_final: 0.7630 (mmp) REVERT: d 518 ILE cc_start: 0.8247 (mm) cc_final: 0.8007 (mm) REVERT: d 524 GLN cc_start: 0.8751 (tp40) cc_final: 0.8021 (tp-100) REVERT: d 536 GLN cc_start: 0.9145 (tm-30) cc_final: 0.8809 (pp30) REVERT: b 42 LYS cc_start: 0.8253 (mptt) cc_final: 0.7593 (mmtm) REVERT: b 46 ASP cc_start: 0.8359 (m-30) cc_final: 0.7826 (m-30) REVERT: b 48 LYS cc_start: 0.9385 (mttt) cc_final: 0.8664 (mttp) REVERT: b 49 GLN cc_start: 0.8963 (mt0) cc_final: 0.8409 (mm110) REVERT: b 51 LEU cc_start: 0.9125 (mt) cc_final: 0.8729 (pp) REVERT: b 54 ASN cc_start: 0.8477 (m-40) cc_final: 0.7639 (t0) REVERT: b 55 LYS cc_start: 0.8259 (mttt) cc_final: 0.7959 (mmmm) REVERT: b 59 LYS cc_start: 0.8655 (mttm) cc_final: 0.8352 (mttp) REVERT: b 65 ARG cc_start: 0.8724 (mtt90) cc_final: 0.8475 (mtt90) REVERT: b 69 MET cc_start: 0.8331 (mtp) cc_final: 0.7574 (mtp) REVERT: b 72 LYS cc_start: 0.8823 (mttt) cc_final: 0.8520 (mtpp) REVERT: b 74 LYS cc_start: 0.8566 (tptt) cc_final: 0.8301 (mmmm) REVERT: b 80 PHE cc_start: 0.8413 (t80) cc_final: 0.8072 (t80) REVERT: b 90 LYS cc_start: 0.8627 (mmtt) cc_final: 0.8043 (mmmt) REVERT: b 91 ASN cc_start: 0.8285 (m110) cc_final: 0.7878 (m110) REVERT: b 95 LYS cc_start: 0.8680 (mttt) cc_final: 0.8084 (mttt) REVERT: b 137 ARG cc_start: 0.8061 (mtp180) cc_final: 0.7713 (mtp85) REVERT: b 139 LEU cc_start: 0.8623 (tp) cc_final: 0.8413 (tp) REVERT: b 140 SER cc_start: 0.8623 (p) cc_final: 0.7979 (p) REVERT: b 141 SER cc_start: 0.9114 (t) cc_final: 0.8188 (p) REVERT: b 143 ARG cc_start: 0.7683 (mtm180) cc_final: 0.7246 (mtp-110) REVERT: b 151 MET cc_start: 0.7967 (mtm) cc_final: 0.7414 (mtm) REVERT: b 153 LEU cc_start: 0.8816 (mt) cc_final: 0.8574 (mt) REVERT: b 176 LYS cc_start: 0.8987 (mttt) cc_final: 0.8622 (mtpt) REVERT: b 183 GLU cc_start: 0.8757 (mp0) cc_final: 0.8483 (mp0) REVERT: b 185 LYS cc_start: 0.8596 (tttt) cc_final: 0.8221 (ttpp) REVERT: b 186 GLU cc_start: 0.8537 (pm20) cc_final: 0.8007 (pm20) REVERT: b 187 MET cc_start: 0.8767 (mpp) cc_final: 0.8496 (mpp) REVERT: b 190 GLU cc_start: 0.8592 (mm-30) cc_final: 0.8148 (mm-30) REVERT: b 192 ILE cc_start: 0.8944 (mt) cc_final: 0.8672 (mt) REVERT: b 208 VAL cc_start: 0.8546 (t) cc_final: 0.8324 (p) REVERT: b 212 GLU cc_start: 0.8705 (tt0) cc_final: 0.8499 (tt0) REVERT: b 220 ASP cc_start: 0.8111 (p0) cc_final: 0.7893 (p0) REVERT: b 222 ILE cc_start: 0.8943 (mp) cc_final: 0.8408 (tt) REVERT: b 227 ARG cc_start: 0.8554 (mtt-85) cc_final: 0.8038 (mtt90) REVERT: b 231 ASN cc_start: 0.9035 (t0) cc_final: 0.8739 (t0) REVERT: b 239 TRP cc_start: 0.7831 (m100) cc_final: 0.7402 (m100) REVERT: b 244 ILE cc_start: 0.8763 (mt) cc_final: 0.8363 (tp) REVERT: b 249 THR cc_start: 0.8726 (m) cc_final: 0.8422 (p) REVERT: b 293 MET cc_start: 0.6075 (ttm) cc_final: 0.5191 (ttm) REVERT: b 294 ASP cc_start: 0.8374 (t0) cc_final: 0.8119 (t0) REVERT: b 298 ARG cc_start: 0.8093 (tpp-160) cc_final: 0.7292 (mmm160) REVERT: b 302 ARG cc_start: 0.8447 (ptp-110) cc_final: 0.7830 (ttm110) REVERT: b 317 MET cc_start: 0.8774 (tpt) cc_final: 0.8208 (tpt) REVERT: b 321 GLN cc_start: 0.8287 (tt0) cc_final: 0.7643 (tp40) REVERT: b 324 TRP cc_start: 0.8918 (t-100) cc_final: 0.8254 (t-100) REVERT: b 331 GLU cc_start: 0.8526 (pm20) cc_final: 0.8150 (pm20) REVERT: b 336 SER cc_start: 0.9136 (p) cc_final: 0.8538 (p) REVERT: b 341 ARG cc_start: 0.8659 (ptm-80) cc_final: 0.8223 (ptm-80) REVERT: b 347 ARG cc_start: 0.7096 (ptm-80) cc_final: 0.6471 (ptm-80) REVERT: b 348 GLU cc_start: 0.8072 (mm-30) cc_final: 0.7653 (mm-30) REVERT: b 352 ILE cc_start: 0.8753 (mm) cc_final: 0.8526 (tp) REVERT: b 354 LEU cc_start: 0.8405 (mm) cc_final: 0.7991 (mm) REVERT: b 357 ILE cc_start: 0.8576 (mt) cc_final: 0.8118 (tt) REVERT: b 368 PHE cc_start: 0.8681 (m-80) cc_final: 0.8226 (m-10) REVERT: b 369 GLU cc_start: 0.7934 (tm-30) cc_final: 0.7653 (tm-30) REVERT: b 373 LYS cc_start: 0.8874 (mttt) cc_final: 0.8398 (mmmt) REVERT: b 386 LYS cc_start: 0.8543 (mttt) cc_final: 0.7819 (mttt) REVERT: b 389 LYS cc_start: 0.9003 (mttt) cc_final: 0.8400 (mtpt) REVERT: b 390 LEU cc_start: 0.8585 (tp) cc_final: 0.8291 (tp) REVERT: b 391 GLU cc_start: 0.8557 (tp30) cc_final: 0.7907 (tp30) REVERT: b 417 ASP cc_start: 0.7680 (t0) cc_final: 0.7437 (t0) REVERT: b 426 GLN cc_start: 0.9146 (mt0) cc_final: 0.8420 (mm-40) REVERT: b 434 ASN cc_start: 0.8580 (m-40) cc_final: 0.8363 (m-40) REVERT: b 444 ASN cc_start: 0.8538 (m-40) cc_final: 0.8224 (m-40) REVERT: b 446 LEU cc_start: 0.8856 (tp) cc_final: 0.8628 (pp) REVERT: b 450 LEU cc_start: 0.9302 (mt) cc_final: 0.9081 (mt) REVERT: b 467 LYS cc_start: 0.9168 (mttt) cc_final: 0.8607 (mttt) REVERT: b 471 MET cc_start: 0.8411 (tpp) cc_final: 0.7561 (tpp) REVERT: b 482 HIS cc_start: 0.8292 (m90) cc_final: 0.7998 (m90) REVERT: b 483 MET cc_start: 0.8259 (mmm) cc_final: 0.7221 (mmm) REVERT: b 486 LEU cc_start: 0.8676 (mt) cc_final: 0.8429 (mt) REVERT: b 559 LEU cc_start: 0.9119 (mt) cc_final: 0.8774 (tp) REVERT: b 567 ASN cc_start: 0.8384 (t0) cc_final: 0.8180 (t0) REVERT: b 626 LEU cc_start: 0.8988 (mt) cc_final: 0.8727 (mt) REVERT: b 629 LYS cc_start: 0.8610 (mttt) cc_final: 0.7859 (tmmt) REVERT: b 635 GLU cc_start: 0.7570 (pp20) cc_final: 0.7313 (pp20) REVERT: b 636 LEU cc_start: 0.8401 (tp) cc_final: 0.7857 (tp) REVERT: b 638 ASN cc_start: 0.8695 (t0) cc_final: 0.8358 (t0) REVERT: b 647 SER cc_start: 0.8432 (m) cc_final: 0.8144 (p) REVERT: b 650 ASN cc_start: 0.9242 (t0) cc_final: 0.8629 (t0) REVERT: m 24 VAL cc_start: 0.8864 (t) cc_final: 0.8624 (m) REVERT: m 29 CYS cc_start: 0.9017 (m) cc_final: 0.7637 (t) REVERT: m 43 GLU cc_start: 0.8803 (tp30) cc_final: 0.8482 (tp30) REVERT: m 48 VAL cc_start: 0.8693 (t) cc_final: 0.8465 (t) REVERT: m 57 ILE cc_start: 0.7750 (mt) cc_final: 0.7490 (mm) REVERT: m 63 LYS cc_start: 0.9016 (mttt) cc_final: 0.8779 (mttt) REVERT: m 80 ILE cc_start: 0.8612 (tp) cc_final: 0.8368 (tp) REVERT: m 99 GLU cc_start: 0.8256 (pp20) cc_final: 0.7678 (pp20) REVERT: m 108 ILE cc_start: 0.8936 (tp) cc_final: 0.8622 (tp) REVERT: m 112 LEU cc_start: 0.8769 (mt) cc_final: 0.8544 (mm) REVERT: m 115 GLU cc_start: 0.8661 (tp30) cc_final: 0.8309 (tp30) REVERT: m 119 ASN cc_start: 0.7172 (t0) cc_final: 0.6284 (t0) REVERT: m 123 LEU cc_start: 0.8332 (tp) cc_final: 0.8124 (tp) REVERT: m 164 ASN cc_start: 0.8595 (p0) cc_final: 0.8170 (t0) REVERT: m 168 ARG cc_start: 0.8147 (ttp-170) cc_final: 0.7653 (ttp-170) REVERT: m 223 MET cc_start: 0.6979 (mmp) cc_final: 0.6352 (mmp) REVERT: m 238 ARG cc_start: 0.8379 (mtt180) cc_final: 0.7685 (mtm-85) REVERT: m 250 PHE cc_start: 0.7538 (p90) cc_final: 0.7146 (p90) REVERT: m 252 PRO cc_start: 0.8621 (Cg_endo) cc_final: 0.8257 (Cg_exo) REVERT: m 299 GLN cc_start: 0.8506 (tp-100) cc_final: 0.8277 (tp-100) REVERT: m 306 GLU cc_start: 0.8147 (pm20) cc_final: 0.7748 (pm20) REVERT: m 308 ILE cc_start: 0.8664 (mt) cc_final: 0.8300 (mm) REVERT: m 312 VAL cc_start: 0.8853 (t) cc_final: 0.7747 (m) REVERT: m 314 MET cc_start: 0.8019 (mmm) cc_final: 0.7550 (mmm) REVERT: m 333 ASP cc_start: 0.8031 (t70) cc_final: 0.7766 (t0) REVERT: m 341 TRP cc_start: 0.6987 (t60) cc_final: 0.6613 (t60) REVERT: m 360 LEU cc_start: 0.8776 (mt) cc_final: 0.8340 (pp) REVERT: m 361 GLN cc_start: 0.7651 (tp40) cc_final: 0.7172 (tm-30) REVERT: m 366 LYS cc_start: 0.8520 (pttt) cc_final: 0.8318 (pttt) REVERT: m 380 GLN cc_start: 0.8556 (tp-100) cc_final: 0.8238 (tp-100) REVERT: m 387 LEU cc_start: 0.8330 (tp) cc_final: 0.8058 (tp) REVERT: m 389 VAL cc_start: 0.8625 (m) cc_final: 0.7796 (p) REVERT: m 392 LEU cc_start: 0.8906 (tp) cc_final: 0.8255 (pp) REVERT: m 403 LYS cc_start: 0.8636 (mttt) cc_final: 0.8042 (mttp) REVERT: m 406 LYS cc_start: 0.8520 (mtpt) cc_final: 0.7300 (mttp) REVERT: s 8 PHE cc_start: 0.6938 (p90) cc_final: 0.5808 (p90) REVERT: s 18 LYS cc_start: 0.8473 (tttp) cc_final: 0.7742 (tttp) REVERT: s 19 PHE cc_start: 0.7840 (m-80) cc_final: 0.7563 (m-80) REVERT: s 75 PHE cc_start: 0.7756 (m-80) cc_final: 0.7365 (m-80) REVERT: s 91 GLN cc_start: 0.8413 (tp40) cc_final: 0.7909 (tp40) REVERT: s 101 PHE cc_start: 0.7378 (m-80) cc_final: 0.7025 (m-80) REVERT: s 113 VAL cc_start: 0.8920 (p) cc_final: 0.8149 (p) REVERT: s 115 LYS cc_start: 0.8964 (mtmm) cc_final: 0.8656 (mtmm) REVERT: s 117 HIS cc_start: 0.8456 (m90) cc_final: 0.7761 (m90) REVERT: s 123 MET cc_start: 0.8528 (tpp) cc_final: 0.8289 (tpp) REVERT: s 133 ASN cc_start: 0.8096 (t0) cc_final: 0.7858 (t0) REVERT: a 22 MET cc_start: -0.0094 (tmm) cc_final: -0.0366 (ttt) REVERT: a 71 LEU cc_start: 0.7965 (tp) cc_final: 0.7700 (tp) REVERT: a 171 ASP cc_start: 0.8679 (m-30) cc_final: 0.8407 (m-30) REVERT: c 17 GLU cc_start: 0.8370 (pm20) cc_final: 0.8030 (pm20) REVERT: c 22 MET cc_start: 0.7867 (ttp) cc_final: 0.7343 (ttp) REVERT: c 30 LYS cc_start: 0.8075 (mtmt) cc_final: 0.7838 (mtmt) REVERT: c 33 ILE cc_start: 0.8953 (mt) cc_final: 0.8714 (mt) REVERT: c 36 LYS cc_start: 0.8169 (tttp) cc_final: 0.7770 (tttp) REVERT: c 52 ASN cc_start: 0.7480 (m110) cc_final: 0.7252 (m110) REVERT: c 64 THR cc_start: 0.6715 (m) cc_final: 0.6462 (p) REVERT: c 81 TYR cc_start: 0.7820 (m-80) cc_final: 0.7529 (m-80) REVERT: c 82 PHE cc_start: 0.8378 (m-10) cc_final: 0.7931 (m-10) REVERT: c 83 GLN cc_start: 0.8312 (tp-100) cc_final: 0.8026 (tp40) REVERT: c 84 ASN cc_start: 0.8361 (m-40) cc_final: 0.7840 (m110) REVERT: c 86 GLN cc_start: 0.7344 (mp10) cc_final: 0.6974 (mp10) REVERT: c 108 MET cc_start: 0.8611 (mtm) cc_final: 0.8066 (mtm) REVERT: c 110 MET cc_start: 0.8881 (mtm) cc_final: 0.8142 (mtm) REVERT: c 116 LEU cc_start: 0.8599 (mt) cc_final: 0.8355 (mt) REVERT: c 167 TYR cc_start: 0.7785 (m-10) cc_final: 0.7225 (m-10) REVERT: c 171 ASP cc_start: 0.8186 (m-30) cc_final: 0.7914 (m-30) REVERT: y 415 GLN cc_start: 0.8558 (tp40) cc_final: 0.8159 (tm-30) outliers start: 3 outliers final: 0 residues processed: 1361 average time/residue: 0.2342 time to fit residues: 496.7947 Evaluate side-chains 1285 residues out of total 3756 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1284 time to evaluate : 0.911 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 416 random chunks: chunk 128 optimal weight: 2.9990 chunk 62 optimal weight: 0.8980 chunk 353 optimal weight: 0.8980 chunk 376 optimal weight: 0.9990 chunk 267 optimal weight: 10.0000 chunk 117 optimal weight: 1.9990 chunk 279 optimal weight: 0.2980 chunk 379 optimal weight: 0.4980 chunk 345 optimal weight: 0.8980 chunk 176 optimal weight: 0.8980 chunk 152 optimal weight: 8.9990 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 78 ASN ** D 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 268 HIS ** D 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 44 ASN B 91 ASN B 172 HIS B 419 GLN B 535 GLN M 26 GLN M 36 GLN S 118 ASN ** d 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 78 ASN ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 581 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 419 GLN b 535 GLN m 26 GLN ** m 234 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 415 GLN s 118 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4212 r_free = 0.4212 target = 0.154119 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3767 r_free = 0.3767 target = 0.122180 restraints weight = 82669.863| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3834 r_free = 0.3834 target = 0.127030 restraints weight = 47538.358| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3879 r_free = 0.3879 target = 0.130389 restraints weight = 30474.503| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 44)----------------| | r_work = 0.3911 r_free = 0.3911 target = 0.132737 restraints weight = 21019.868| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 38)----------------| | r_work = 0.3933 r_free = 0.3933 target = 0.134352 restraints weight = 15513.287| |-----------------------------------------------------------------------------| r_work (final): 0.3923 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6966 moved from start: 0.2274 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 34336 Z= 0.138 Angle : 0.574 8.981 46482 Z= 0.304 Chirality : 0.043 0.186 5408 Planarity : 0.005 0.068 5858 Dihedral : 10.094 170.649 4596 Min Nonbonded Distance : 1.895 Molprobity Statistics. All-atom Clashscore : 12.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.31 % Favored : 97.69 % Rotamer: Outliers : 0.05 % Allowed : 1.84 % Favored : 98.11 % 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 are not related in a simple way. whole: 1.05 (0.13), residues: 4194 helix: 1.04 (0.11), residues: 2278 sheet: -0.53 (0.23), residues: 432 loop : 0.82 (0.18), residues: 1484 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG D 117 TYR 0.023 0.002 TYR M 110 PHE 0.021 0.001 PHE b 617 TRP 0.029 0.002 TRP M 341 HIS 0.007 0.001 HIS D 268 Details of bonding type rmsd covalent geometry : bond 0.00285 (34336) covalent geometry : angle 0.57421 (46482) hydrogen bonds : bond 0.04238 ( 1955) hydrogen bonds : angle 5.14287 ( 5697) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1350 residues out of total 3756 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1348 time to evaluate : 1.198 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 19 GLN cc_start: 0.8926 (mt0) cc_final: 0.8596 (tm-30) REVERT: D 64 TYR cc_start: 0.7962 (t80) cc_final: 0.7690 (t80) REVERT: D 110 MET cc_start: 0.8060 (ptp) cc_final: 0.6728 (ttt) REVERT: D 116 ILE cc_start: 0.8347 (mp) cc_final: 0.8131 (mp) REVERT: D 138 PHE cc_start: 0.6969 (t80) cc_final: 0.6627 (t80) REVERT: D 152 MET cc_start: 0.8627 (ptt) cc_final: 0.7861 (ptt) REVERT: D 155 MET cc_start: 0.8333 (mtm) cc_final: 0.7744 (mtm) REVERT: D 170 MET cc_start: 0.6907 (mmm) cc_final: 0.6475 (mmm) REVERT: D 174 PHE cc_start: 0.8285 (m-80) cc_final: 0.8009 (m-80) REVERT: D 177 TYR cc_start: 0.7929 (m-80) cc_final: 0.7524 (m-80) REVERT: D 185 PHE cc_start: 0.8652 (t80) cc_final: 0.8371 (t80) REVERT: D 214 ASN cc_start: 0.7525 (t0) cc_final: 0.7222 (t0) REVERT: D 218 TYR cc_start: 0.6854 (p90) cc_final: 0.6283 (p90) REVERT: D 304 CYS cc_start: 0.9053 (m) cc_final: 0.8819 (m) REVERT: D 307 LYS cc_start: 0.8564 (mmtt) cc_final: 0.8109 (mmtt) REVERT: D 316 ASP cc_start: 0.8280 (t0) cc_final: 0.8063 (t0) REVERT: D 320 LYS cc_start: 0.8990 (mtpt) cc_final: 0.8431 (mmtm) REVERT: D 327 MET cc_start: 0.7567 (tpp) cc_final: 0.6568 (tpp) REVERT: D 344 LEU cc_start: 0.8855 (tp) cc_final: 0.8628 (tp) REVERT: D 347 GLN cc_start: 0.9062 (tp-100) cc_final: 0.8726 (tp-100) REVERT: D 354 GLU cc_start: 0.8388 (pp20) cc_final: 0.8106 (pp20) REVERT: D 371 LYS cc_start: 0.9209 (mttt) cc_final: 0.8591 (mmtm) REVERT: D 373 LEU cc_start: 0.9059 (tp) cc_final: 0.8588 (pp) REVERT: D 374 MET cc_start: 0.8971 (pmm) cc_final: 0.8599 (pmm) REVERT: D 377 VAL cc_start: 0.8972 (t) cc_final: 0.8558 (t) REVERT: D 378 LYS cc_start: 0.9006 (mttt) cc_final: 0.8658 (mttt) REVERT: D 381 MET cc_start: 0.8212 (mtp) cc_final: 0.7992 (mtp) REVERT: D 392 TYR cc_start: 0.7992 (t80) cc_final: 0.7534 (t80) REVERT: D 395 GLU cc_start: 0.8167 (tp30) cc_final: 0.7216 (tp30) REVERT: D 399 LYS cc_start: 0.8602 (mmmt) cc_final: 0.7499 (mmmt) REVERT: D 421 ILE cc_start: 0.8880 (mt) cc_final: 0.8453 (mt) REVERT: D 432 ARG cc_start: 0.7682 (mtm180) cc_final: 0.7054 (mtm180) REVERT: D 435 HIS cc_start: 0.8409 (p-80) cc_final: 0.7706 (p-80) REVERT: D 441 MET cc_start: 0.9056 (mtp) cc_final: 0.8322 (mtp) REVERT: D 453 LYS cc_start: 0.8406 (tttt) cc_final: 0.7671 (tptp) REVERT: D 459 MET cc_start: 0.8725 (mtt) cc_final: 0.8481 (mtt) REVERT: D 495 HIS cc_start: 0.8244 (m-70) cc_final: 0.7729 (m-70) REVERT: D 506 MET cc_start: 0.7696 (mmp) cc_final: 0.7478 (mmp) REVERT: D 524 GLN cc_start: 0.8879 (tp40) cc_final: 0.8243 (tp-100) REVERT: D 536 GLN cc_start: 0.9130 (tm-30) cc_final: 0.8899 (pp30) REVERT: D 550 THR cc_start: 0.8618 (m) cc_final: 0.7987 (p) REVERT: B 42 LYS cc_start: 0.8368 (mptt) cc_final: 0.7721 (mmtm) REVERT: B 43 LYS cc_start: 0.8884 (mtmt) cc_final: 0.8232 (mmtt) REVERT: B 46 ASP cc_start: 0.8457 (m-30) cc_final: 0.7931 (m-30) REVERT: B 49 GLN cc_start: 0.8860 (mt0) cc_final: 0.8194 (mm110) REVERT: B 51 LEU cc_start: 0.9163 (mt) cc_final: 0.8509 (pp) REVERT: B 54 ASN cc_start: 0.8478 (m-40) cc_final: 0.7835 (t0) REVERT: B 63 MET cc_start: 0.8203 (mmm) cc_final: 0.7830 (mmm) REVERT: B 69 MET cc_start: 0.7979 (mtp) cc_final: 0.7318 (mtp) REVERT: B 72 LYS cc_start: 0.8649 (mttt) cc_final: 0.8293 (ttmm) REVERT: B 80 PHE cc_start: 0.8285 (t80) cc_final: 0.7778 (t80) REVERT: B 90 LYS cc_start: 0.8659 (mmtt) cc_final: 0.8197 (mmtt) REVERT: B 91 ASN cc_start: 0.8213 (m110) cc_final: 0.7857 (m-40) REVERT: B 93 GLU cc_start: 0.8465 (pm20) cc_final: 0.8148 (pm20) REVERT: B 94 ILE cc_start: 0.8893 (mt) cc_final: 0.8536 (mm) REVERT: B 95 LYS cc_start: 0.8674 (mttt) cc_final: 0.8031 (mttt) REVERT: B 96 LYS cc_start: 0.8967 (mmtm) cc_final: 0.8593 (tppt) REVERT: B 132 ARG cc_start: 0.8198 (mtm-85) cc_final: 0.7807 (ttp-110) REVERT: B 137 ARG cc_start: 0.7880 (mtp180) cc_final: 0.7310 (ttm-80) REVERT: B 140 SER cc_start: 0.8546 (p) cc_final: 0.7849 (p) REVERT: B 141 SER cc_start: 0.9029 (t) cc_final: 0.8082 (p) REVERT: B 151 MET cc_start: 0.8022 (mtm) cc_final: 0.7590 (mtm) REVERT: B 176 LYS cc_start: 0.8912 (mttt) cc_final: 0.8589 (mtpt) REVERT: B 187 MET cc_start: 0.8522 (mpp) cc_final: 0.8257 (mpp) REVERT: B 190 GLU cc_start: 0.8676 (mm-30) cc_final: 0.8157 (mm-30) REVERT: B 222 ILE cc_start: 0.8689 (mp) cc_final: 0.8097 (tp) REVERT: B 231 ASN cc_start: 0.8889 (t0) cc_final: 0.8582 (t0) REVERT: B 239 TRP cc_start: 0.7823 (m100) cc_final: 0.7279 (m100) REVERT: B 247 MET cc_start: 0.7275 (tmm) cc_final: 0.6490 (tmm) REVERT: B 249 THR cc_start: 0.8885 (m) cc_final: 0.8619 (p) REVERT: B 255 GLN cc_start: 0.7964 (tm-30) cc_final: 0.7760 (tm-30) REVERT: B 309 GLN cc_start: 0.8511 (mp10) cc_final: 0.8307 (mp10) REVERT: B 321 GLN cc_start: 0.8119 (tt0) cc_final: 0.7606 (tp40) REVERT: B 324 TRP cc_start: 0.8893 (t-100) cc_final: 0.8346 (t-100) REVERT: B 336 SER cc_start: 0.8963 (p) cc_final: 0.8758 (p) REVERT: B 337 LYS cc_start: 0.8475 (tttt) cc_final: 0.8215 (tttt) REVERT: B 341 ARG cc_start: 0.8550 (ptm-80) cc_final: 0.8157 (ptm-80) REVERT: B 346 ASN cc_start: 0.7477 (p0) cc_final: 0.6702 (p0) REVERT: B 350 GLN cc_start: 0.7924 (mt0) cc_final: 0.7181 (mt0) REVERT: B 351 TYR cc_start: 0.8585 (t80) cc_final: 0.8354 (t80) REVERT: B 354 LEU cc_start: 0.8058 (mm) cc_final: 0.7687 (mm) REVERT: B 357 ILE cc_start: 0.8488 (mt) cc_final: 0.8279 (mm) REVERT: B 362 ILE cc_start: 0.8694 (tp) cc_final: 0.8264 (mm) REVERT: B 367 MET cc_start: 0.8001 (mtp) cc_final: 0.7081 (mtp) REVERT: B 368 PHE cc_start: 0.8598 (m-80) cc_final: 0.8314 (m-10) REVERT: B 369 GLU cc_start: 0.8037 (tm-30) cc_final: 0.7774 (tm-30) REVERT: B 371 TYR cc_start: 0.8338 (m-10) cc_final: 0.8115 (m-80) REVERT: B 373 LYS cc_start: 0.8815 (mttt) cc_final: 0.8572 (mmmt) REVERT: B 384 MET cc_start: 0.8640 (pmm) cc_final: 0.8160 (pmm) REVERT: B 386 LYS cc_start: 0.8485 (mttt) cc_final: 0.7827 (mttt) REVERT: B 389 LYS cc_start: 0.8852 (mttt) cc_final: 0.8112 (mtpt) REVERT: B 391 GLU cc_start: 0.8686 (tp30) cc_final: 0.8314 (tp30) REVERT: B 392 ILE cc_start: 0.8703 (mt) cc_final: 0.8481 (mt) REVERT: B 396 LEU cc_start: 0.8535 (mt) cc_final: 0.8315 (mt) REVERT: B 399 GLU cc_start: 0.9165 (pm20) cc_final: 0.8946 (pm20) REVERT: B 407 ARG cc_start: 0.8685 (mtm-85) cc_final: 0.8047 (ptp-110) REVERT: B 410 GLN cc_start: 0.8665 (pt0) cc_final: 0.8418 (pt0) REVERT: B 417 ASP cc_start: 0.7330 (t0) cc_final: 0.7035 (t0) REVERT: B 426 GLN cc_start: 0.9086 (mt0) cc_final: 0.8370 (mm-40) REVERT: B 434 ASN cc_start: 0.8614 (m-40) cc_final: 0.8404 (m-40) REVERT: B 444 ASN cc_start: 0.8510 (m-40) cc_final: 0.8151 (m-40) REVERT: B 450 LEU cc_start: 0.9268 (mt) cc_final: 0.9021 (mt) REVERT: B 466 LYS cc_start: 0.8911 (pttt) cc_final: 0.8319 (pttt) REVERT: B 467 LYS cc_start: 0.9041 (mttt) cc_final: 0.8532 (mttt) REVERT: B 471 MET cc_start: 0.8224 (tpp) cc_final: 0.7712 (tpp) REVERT: B 482 HIS cc_start: 0.8118 (m90) cc_final: 0.7871 (m90) REVERT: B 483 MET cc_start: 0.7751 (mmm) cc_final: 0.6676 (mmm) REVERT: B 486 LEU cc_start: 0.8489 (mt) cc_final: 0.8201 (mt) REVERT: B 556 GLN cc_start: 0.9162 (mt0) cc_final: 0.8839 (mt0) REVERT: B 559 LEU cc_start: 0.9259 (mt) cc_final: 0.8971 (tp) REVERT: B 567 ASN cc_start: 0.8106 (t0) cc_final: 0.7826 (t0) REVERT: B 626 LEU cc_start: 0.8989 (mt) cc_final: 0.8507 (mt) REVERT: B 629 LYS cc_start: 0.8687 (mttt) cc_final: 0.8018 (ptmm) REVERT: B 635 GLU cc_start: 0.7631 (pp20) cc_final: 0.7409 (pp20) REVERT: B 636 LEU cc_start: 0.8316 (tp) cc_final: 0.7785 (tp) REVERT: B 638 ASN cc_start: 0.8567 (t0) cc_final: 0.8233 (t0) REVERT: B 647 SER cc_start: 0.8327 (m) cc_final: 0.8012 (p) REVERT: M 18 LYS cc_start: 0.8368 (tptp) cc_final: 0.8015 (tptp) REVERT: M 24 VAL cc_start: 0.8753 (t) cc_final: 0.8539 (m) REVERT: M 29 CYS cc_start: 0.8905 (m) cc_final: 0.7305 (t) REVERT: M 34 GLU cc_start: 0.8305 (tt0) cc_final: 0.8096 (tt0) REVERT: M 41 ASP cc_start: 0.8293 (t0) cc_final: 0.8080 (t0) REVERT: M 48 VAL cc_start: 0.8620 (t) cc_final: 0.8298 (p) REVERT: M 57 ILE cc_start: 0.8087 (mt) cc_final: 0.7791 (mm) REVERT: M 78 PHE cc_start: 0.8529 (t80) cc_final: 0.8194 (t80) REVERT: M 99 GLU cc_start: 0.8287 (pp20) cc_final: 0.7765 (pp20) REVERT: M 115 GLU cc_start: 0.8753 (tp30) cc_final: 0.8458 (tp30) REVERT: M 119 ASN cc_start: 0.7279 (t0) cc_final: 0.5686 (t0) REVERT: M 121 PHE cc_start: 0.7348 (m-10) cc_final: 0.6908 (m-10) REVERT: M 123 LEU cc_start: 0.8230 (tp) cc_final: 0.8011 (tp) REVERT: M 164 ASN cc_start: 0.8477 (p0) cc_final: 0.8104 (t0) REVERT: M 168 ARG cc_start: 0.8109 (ttp-170) cc_final: 0.7248 (ttp80) REVERT: M 223 MET cc_start: 0.6777 (mmm) cc_final: 0.6575 (mmm) REVERT: M 238 ARG cc_start: 0.8300 (mtt180) cc_final: 0.7714 (mtm-85) REVERT: M 250 PHE cc_start: 0.7838 (p90) cc_final: 0.7419 (p90) REVERT: M 252 PRO cc_start: 0.8688 (Cg_endo) cc_final: 0.8359 (Cg_exo) REVERT: M 275 TYR cc_start: 0.8279 (p90) cc_final: 0.8066 (p90) REVERT: M 290 ARG cc_start: 0.8191 (ptt-90) cc_final: 0.7742 (ptt-90) REVERT: M 308 ILE cc_start: 0.8709 (mt) cc_final: 0.8314 (mm) REVERT: M 314 MET cc_start: 0.8162 (mmm) cc_final: 0.7703 (mmm) REVERT: M 330 TYR cc_start: 0.7206 (t80) cc_final: 0.6813 (t80) REVERT: M 341 TRP cc_start: 0.6878 (t60) cc_final: 0.6504 (t60) REVERT: M 360 LEU cc_start: 0.8844 (mt) cc_final: 0.8230 (pp) REVERT: M 366 LYS cc_start: 0.8320 (pttt) cc_final: 0.8103 (pttt) REVERT: M 387 LEU cc_start: 0.8332 (tp) cc_final: 0.8066 (tp) REVERT: M 389 VAL cc_start: 0.8749 (m) cc_final: 0.7596 (p) REVERT: M 390 ASN cc_start: 0.8419 (t0) cc_final: 0.8161 (t0) REVERT: M 406 LYS cc_start: 0.8598 (mtpt) cc_final: 0.8007 (ttmm) REVERT: S 8 PHE cc_start: 0.7127 (p90) cc_final: 0.6171 (p90) REVERT: S 18 LYS cc_start: 0.8393 (tttp) cc_final: 0.7778 (tttp) REVERT: S 19 PHE cc_start: 0.7722 (m-80) cc_final: 0.6919 (m-80) REVERT: S 50 LEU cc_start: 0.8245 (tp) cc_final: 0.7903 (tt) REVERT: S 51 GLU cc_start: 0.8040 (pm20) cc_final: 0.7340 (pm20) REVERT: S 67 HIS cc_start: 0.6801 (p-80) cc_final: 0.6297 (p-80) REVERT: S 71 LEU cc_start: 0.6967 (mt) cc_final: 0.6732 (mt) REVERT: S 75 PHE cc_start: 0.7756 (m-80) cc_final: 0.7373 (m-80) REVERT: S 113 VAL cc_start: 0.8940 (p) cc_final: 0.8102 (p) REVERT: S 115 LYS cc_start: 0.8982 (mtmm) cc_final: 0.8450 (mtmm) REVERT: S 117 HIS cc_start: 0.8413 (m90) cc_final: 0.7716 (m90) REVERT: S 120 LEU cc_start: 0.9172 (tp) cc_final: 0.8931 (tp) REVERT: S 123 MET cc_start: 0.8461 (tpp) cc_final: 0.8125 (tpp) REVERT: S 124 VAL cc_start: 0.8884 (t) cc_final: 0.8657 (p) REVERT: S 133 ASN cc_start: 0.8041 (t0) cc_final: 0.7737 (p0) REVERT: C 17 GLU cc_start: 0.8262 (pm20) cc_final: 0.7752 (pm20) REVERT: C 18 MET cc_start: 0.6924 (mmp) cc_final: 0.6460 (mmp) REVERT: C 19 ARG cc_start: 0.7367 (mtm180) cc_final: 0.7154 (mtm180) REVERT: C 22 MET cc_start: 0.7684 (ttp) cc_final: 0.7059 (ttp) REVERT: C 33 ILE cc_start: 0.8864 (mt) cc_final: 0.8456 (mt) REVERT: C 52 ASN cc_start: 0.7420 (m110) cc_final: 0.7121 (m110) REVERT: C 82 PHE cc_start: 0.8276 (m-10) cc_final: 0.7936 (m-10) REVERT: C 84 ASN cc_start: 0.8228 (m-40) cc_final: 0.7843 (m-40) REVERT: C 88 LEU cc_start: 0.7212 (tt) cc_final: 0.6796 (tt) REVERT: C 107 LEU cc_start: 0.8349 (tp) cc_final: 0.7883 (tp) REVERT: C 108 MET cc_start: 0.8579 (mtm) cc_final: 0.8097 (mtm) REVERT: C 110 MET cc_start: 0.8820 (mtm) cc_final: 0.8276 (mtm) REVERT: C 116 LEU cc_start: 0.8561 (mt) cc_final: 0.8254 (mt) REVERT: C 128 GLN cc_start: 0.8283 (mm-40) cc_final: 0.8032 (mt0) REVERT: C 130 LEU cc_start: 0.7584 (mt) cc_final: 0.7311 (mt) REVERT: C 151 ARG cc_start: 0.8000 (mmm-85) cc_final: 0.7762 (tpp-160) REVERT: C 166 LEU cc_start: 0.9102 (mt) cc_final: 0.8881 (mt) REVERT: C 167 TYR cc_start: 0.7890 (m-10) cc_final: 0.7370 (m-10) REVERT: C 171 ASP cc_start: 0.8180 (m-30) cc_final: 0.7919 (m-30) REVERT: d 19 GLN cc_start: 0.8859 (mt0) cc_final: 0.8534 (tm-30) REVERT: d 22 VAL cc_start: 0.8728 (m) cc_final: 0.8495 (m) REVERT: d 25 ILE cc_start: 0.8166 (pt) cc_final: 0.7917 (pt) REVERT: d 64 TYR cc_start: 0.8267 (t80) cc_final: 0.7767 (t80) REVERT: d 110 MET cc_start: 0.8045 (ptp) cc_final: 0.7086 (ttt) REVERT: d 116 ILE cc_start: 0.8160 (OUTLIER) cc_final: 0.7904 (mp) REVERT: d 152 MET cc_start: 0.8537 (ptt) cc_final: 0.7775 (ptt) REVERT: d 155 MET cc_start: 0.8247 (mtm) cc_final: 0.7800 (mtm) REVERT: d 157 HIS cc_start: 0.6594 (t-90) cc_final: 0.6035 (t-90) REVERT: d 159 LYS cc_start: 0.8237 (mmtt) cc_final: 0.7833 (tptt) REVERT: d 170 MET cc_start: 0.7063 (mmt) cc_final: 0.6760 (mmt) REVERT: d 174 PHE cc_start: 0.8343 (m-80) cc_final: 0.8114 (m-80) REVERT: d 177 TYR cc_start: 0.7751 (m-80) cc_final: 0.7219 (m-80) REVERT: d 185 PHE cc_start: 0.8769 (t80) cc_final: 0.8429 (t80) REVERT: d 218 TYR cc_start: 0.6773 (p90) cc_final: 0.6506 (p90) REVERT: d 225 PHE cc_start: 0.8262 (m-80) cc_final: 0.7973 (m-80) REVERT: d 226 PHE cc_start: 0.8437 (t80) cc_final: 0.8236 (t80) REVERT: d 300 SER cc_start: 0.8902 (m) cc_final: 0.8629 (p) REVERT: d 303 LEU cc_start: 0.9073 (tp) cc_final: 0.8580 (tp) REVERT: d 304 CYS cc_start: 0.8995 (m) cc_final: 0.8701 (m) REVERT: d 306 GLN cc_start: 0.9164 (mm-40) cc_final: 0.8651 (mm-40) REVERT: d 307 LYS cc_start: 0.8741 (mmtt) cc_final: 0.8225 (mmtt) REVERT: d 320 LYS cc_start: 0.8925 (mtpt) cc_final: 0.8407 (mmtm) REVERT: d 325 LEU cc_start: 0.9057 (tp) cc_final: 0.8642 (mm) REVERT: d 327 MET cc_start: 0.7696 (tpp) cc_final: 0.6757 (tpp) REVERT: d 344 LEU cc_start: 0.8903 (tp) cc_final: 0.8690 (tp) REVERT: d 347 GLN cc_start: 0.9027 (tp-100) cc_final: 0.8768 (tp40) REVERT: d 354 GLU cc_start: 0.8543 (pp20) cc_final: 0.8272 (pp20) REVERT: d 370 LYS cc_start: 0.8889 (mptt) cc_final: 0.8527 (mmmt) REVERT: d 377 VAL cc_start: 0.8993 (t) cc_final: 0.8656 (t) REVERT: d 378 LYS cc_start: 0.8937 (mttt) cc_final: 0.8597 (mttt) REVERT: d 381 MET cc_start: 0.8381 (mtp) cc_final: 0.8156 (mtp) REVERT: d 392 TYR cc_start: 0.7992 (t80) cc_final: 0.7531 (t80) REVERT: d 393 ARG cc_start: 0.8888 (mtt180) cc_final: 0.8194 (mtt90) REVERT: d 394 ASP cc_start: 0.8812 (t70) cc_final: 0.7936 (t0) REVERT: d 396 LEU cc_start: 0.9032 (mt) cc_final: 0.8435 (mt) REVERT: d 398 THR cc_start: 0.8990 (m) cc_final: 0.8691 (p) REVERT: d 421 ILE cc_start: 0.9014 (mt) cc_final: 0.8303 (mt) REVERT: d 424 GLU cc_start: 0.8187 (pp20) cc_final: 0.7982 (pp20) REVERT: d 425 LEU cc_start: 0.8883 (mt) cc_final: 0.8554 (mt) REVERT: d 432 ARG cc_start: 0.7760 (ptt180) cc_final: 0.6981 (ptt180) REVERT: d 435 HIS cc_start: 0.8305 (p-80) cc_final: 0.7697 (p-80) REVERT: d 441 MET cc_start: 0.8899 (mtp) cc_final: 0.8410 (mtp) REVERT: d 451 ILE cc_start: 0.8713 (tp) cc_final: 0.8478 (tp) REVERT: d 453 LYS cc_start: 0.8525 (tttt) cc_final: 0.7670 (tptp) REVERT: d 458 GLN cc_start: 0.8545 (mm-40) cc_final: 0.7978 (mm-40) REVERT: d 459 MET cc_start: 0.9049 (mtm) cc_final: 0.8462 (mtm) REVERT: d 488 ILE cc_start: 0.8615 (mm) cc_final: 0.8251 (mm) REVERT: d 506 MET cc_start: 0.7856 (mmp) cc_final: 0.7599 (mmp) REVERT: d 524 GLN cc_start: 0.8765 (tp40) cc_final: 0.8050 (tp-100) REVERT: d 550 THR cc_start: 0.8919 (m) cc_final: 0.8553 (p) REVERT: b 42 LYS cc_start: 0.8313 (mptt) cc_final: 0.7551 (mmtm) REVERT: b 46 ASP cc_start: 0.8275 (m-30) cc_final: 0.7700 (m-30) REVERT: b 48 LYS cc_start: 0.9378 (mttt) cc_final: 0.8726 (mttm) REVERT: b 49 GLN cc_start: 0.8945 (mt0) cc_final: 0.8379 (mm110) REVERT: b 51 LEU cc_start: 0.9040 (mt) cc_final: 0.8764 (pp) REVERT: b 54 ASN cc_start: 0.8407 (m-40) cc_final: 0.7588 (t0) REVERT: b 55 LYS cc_start: 0.8242 (mttt) cc_final: 0.7913 (mmmm) REVERT: b 59 LYS cc_start: 0.8604 (mttm) cc_final: 0.8312 (mttp) REVERT: b 65 ARG cc_start: 0.8717 (mtt90) cc_final: 0.8396 (mtt90) REVERT: b 69 MET cc_start: 0.8288 (mtp) cc_final: 0.7547 (mtp) REVERT: b 72 LYS cc_start: 0.8805 (mttt) cc_final: 0.8500 (mtpp) REVERT: b 74 LYS cc_start: 0.8596 (tptt) cc_final: 0.8252 (mmmm) REVERT: b 80 PHE cc_start: 0.8382 (t80) cc_final: 0.7884 (t80) REVERT: b 90 LYS cc_start: 0.8570 (mmtt) cc_final: 0.7999 (mmmt) REVERT: b 91 ASN cc_start: 0.8315 (m110) cc_final: 0.7904 (m-40) REVERT: b 95 LYS cc_start: 0.8660 (mttt) cc_final: 0.8066 (mttt) REVERT: b 132 ARG cc_start: 0.8187 (mtm-85) cc_final: 0.7852 (ttp-110) REVERT: b 137 ARG cc_start: 0.8033 (mtp180) cc_final: 0.7807 (mtp85) REVERT: b 139 LEU cc_start: 0.8588 (tp) cc_final: 0.8382 (tp) REVERT: b 141 SER cc_start: 0.9066 (t) cc_final: 0.8223 (p) REVERT: b 143 ARG cc_start: 0.7627 (mtm180) cc_final: 0.7219 (mtp-110) REVERT: b 151 MET cc_start: 0.7851 (mtm) cc_final: 0.7324 (mtm) REVERT: b 169 ASN cc_start: 0.8544 (m-40) cc_final: 0.8326 (m-40) REVERT: b 174 ILE cc_start: 0.8660 (mt) cc_final: 0.8432 (mt) REVERT: b 176 LYS cc_start: 0.8994 (mttt) cc_final: 0.8754 (mtpt) REVERT: b 183 GLU cc_start: 0.8694 (mp0) cc_final: 0.8406 (mp0) REVERT: b 186 GLU cc_start: 0.8507 (pm20) cc_final: 0.7632 (pm20) REVERT: b 187 MET cc_start: 0.8649 (mpp) cc_final: 0.8264 (mpp) REVERT: b 190 GLU cc_start: 0.8582 (mm-30) cc_final: 0.8111 (mm-30) REVERT: b 192 ILE cc_start: 0.8920 (mt) cc_final: 0.8613 (mt) REVERT: b 208 VAL cc_start: 0.8443 (t) cc_final: 0.8131 (p) REVERT: b 222 ILE cc_start: 0.8844 (mp) cc_final: 0.8345 (tt) REVERT: b 227 ARG cc_start: 0.8513 (mtt-85) cc_final: 0.8306 (mtt90) REVERT: b 231 ASN cc_start: 0.9007 (t0) cc_final: 0.8705 (t0) REVERT: b 239 TRP cc_start: 0.7805 (m100) cc_final: 0.7288 (m100) REVERT: b 244 ILE cc_start: 0.8744 (mt) cc_final: 0.7958 (tp) REVERT: b 247 MET cc_start: 0.7128 (tmm) cc_final: 0.6354 (tmm) REVERT: b 249 THR cc_start: 0.8628 (m) cc_final: 0.8384 (p) REVERT: b 294 ASP cc_start: 0.8405 (t0) cc_final: 0.8015 (t0) REVERT: b 296 ASP cc_start: 0.7903 (m-30) cc_final: 0.7649 (m-30) REVERT: b 298 ARG cc_start: 0.7743 (tpp-160) cc_final: 0.7502 (tpt90) REVERT: b 302 ARG cc_start: 0.8294 (ptp-110) cc_final: 0.7475 (ptp-110) REVERT: b 317 MET cc_start: 0.8691 (tpt) cc_final: 0.8142 (tpt) REVERT: b 321 GLN cc_start: 0.8233 (tt0) cc_final: 0.7805 (tt0) REVERT: b 324 TRP cc_start: 0.8899 (t-100) cc_final: 0.8142 (t-100) REVERT: b 336 SER cc_start: 0.9124 (p) cc_final: 0.8783 (p) REVERT: b 337 LYS cc_start: 0.8899 (mptt) cc_final: 0.8327 (mppt) REVERT: b 341 ARG cc_start: 0.8609 (ptm-80) cc_final: 0.8264 (ptm-80) REVERT: b 354 LEU cc_start: 0.8334 (mm) cc_final: 0.7898 (mm) REVERT: b 357 ILE cc_start: 0.8555 (mt) cc_final: 0.8061 (tt) REVERT: b 360 MET cc_start: 0.8406 (mtt) cc_final: 0.8014 (mtt) REVERT: b 368 PHE cc_start: 0.8640 (m-80) cc_final: 0.8206 (m-10) REVERT: b 369 GLU cc_start: 0.7864 (tm-30) cc_final: 0.7618 (tm-30) REVERT: b 373 LYS cc_start: 0.8825 (mttt) cc_final: 0.8359 (mmmt) REVERT: b 384 MET cc_start: 0.8460 (pmm) cc_final: 0.8186 (pmm) REVERT: b 386 LYS cc_start: 0.8510 (mttt) cc_final: 0.7795 (mttt) REVERT: b 389 LYS cc_start: 0.8961 (mttt) cc_final: 0.8337 (mtpt) REVERT: b 390 LEU cc_start: 0.8585 (tp) cc_final: 0.8246 (tp) REVERT: b 391 GLU cc_start: 0.8506 (tp30) cc_final: 0.7979 (tp30) REVERT: b 410 GLN cc_start: 0.8621 (pt0) cc_final: 0.7974 (pp30) REVERT: b 417 ASP cc_start: 0.7649 (t0) cc_final: 0.7432 (t0) REVERT: b 426 GLN cc_start: 0.9120 (mt0) cc_final: 0.8372 (mm-40) REVERT: b 434 ASN cc_start: 0.8551 (m-40) cc_final: 0.8293 (m-40) REVERT: b 444 ASN cc_start: 0.8554 (m-40) cc_final: 0.8254 (m-40) REVERT: b 450 LEU cc_start: 0.9300 (mt) cc_final: 0.9090 (mt) REVERT: b 467 LYS cc_start: 0.9181 (mttt) cc_final: 0.8685 (mttt) REVERT: b 471 MET cc_start: 0.8413 (tpp) cc_final: 0.7594 (tpp) REVERT: b 482 HIS cc_start: 0.8273 (m90) cc_final: 0.7930 (m90) REVERT: b 483 MET cc_start: 0.8212 (mmm) cc_final: 0.7209 (mmm) REVERT: b 486 LEU cc_start: 0.8657 (mt) cc_final: 0.8397 (mt) REVERT: b 552 LYS cc_start: 0.9108 (tttp) cc_final: 0.8801 (tptm) REVERT: b 559 LEU cc_start: 0.9113 (mt) cc_final: 0.8795 (tp) REVERT: b 593 TYR cc_start: 0.8270 (m-80) cc_final: 0.8005 (m-80) REVERT: b 626 LEU cc_start: 0.8961 (mt) cc_final: 0.8693 (mt) REVERT: b 629 LYS cc_start: 0.8603 (mttt) cc_final: 0.7788 (tmmt) REVERT: b 635 GLU cc_start: 0.7578 (pp20) cc_final: 0.7365 (tm-30) REVERT: b 636 LEU cc_start: 0.8303 (tp) cc_final: 0.7651 (tp) REVERT: b 638 ASN cc_start: 0.8676 (t0) cc_final: 0.8378 (t0) REVERT: b 647 SER cc_start: 0.8413 (m) cc_final: 0.8098 (p) REVERT: b 650 ASN cc_start: 0.9277 (t0) cc_final: 0.8837 (t0) REVERT: m 18 LYS cc_start: 0.8522 (tptp) cc_final: 0.8287 (tptp) REVERT: m 24 VAL cc_start: 0.8870 (t) cc_final: 0.8654 (m) REVERT: m 29 CYS cc_start: 0.9033 (m) cc_final: 0.7481 (t) REVERT: m 48 VAL cc_start: 0.8681 (t) cc_final: 0.8463 (t) REVERT: m 63 LYS cc_start: 0.9043 (mttt) cc_final: 0.8782 (mttt) REVERT: m 99 GLU cc_start: 0.8216 (pp20) cc_final: 0.7660 (pp20) REVERT: m 108 ILE cc_start: 0.8946 (tp) cc_final: 0.8657 (tp) REVERT: m 112 LEU cc_start: 0.8752 (mt) cc_final: 0.8432 (mm) REVERT: m 115 GLU cc_start: 0.8586 (tp30) cc_final: 0.8227 (tp30) REVERT: m 119 ASN cc_start: 0.7280 (t0) cc_final: 0.5825 (t0) REVERT: m 121 PHE cc_start: 0.7274 (m-10) cc_final: 0.6955 (m-10) REVERT: m 152 ASN cc_start: 0.8225 (m-40) cc_final: 0.7835 (m-40) REVERT: m 164 ASN cc_start: 0.8555 (p0) cc_final: 0.8179 (t0) REVERT: m 168 ARG cc_start: 0.8069 (ttp-170) cc_final: 0.7224 (ttp-170) REVERT: m 223 MET cc_start: 0.6944 (mmp) cc_final: 0.6189 (mmp) REVERT: m 238 ARG cc_start: 0.8273 (mtt180) cc_final: 0.7547 (mtm-85) REVERT: m 250 PHE cc_start: 0.7507 (p90) cc_final: 0.7095 (p90) REVERT: m 252 PRO cc_start: 0.8607 (Cg_endo) cc_final: 0.8208 (Cg_exo) REVERT: m 299 GLN cc_start: 0.8507 (tp-100) cc_final: 0.8281 (tp-100) REVERT: m 308 ILE cc_start: 0.8695 (mt) cc_final: 0.8312 (mm) REVERT: m 314 MET cc_start: 0.8102 (mmm) cc_final: 0.7648 (mmm) REVERT: m 333 ASP cc_start: 0.8025 (t70) cc_final: 0.7710 (t0) REVERT: m 341 TRP cc_start: 0.6799 (t60) cc_final: 0.6447 (t60) REVERT: m 360 LEU cc_start: 0.8933 (mt) cc_final: 0.8364 (pp) REVERT: m 361 GLN cc_start: 0.7609 (tp40) cc_final: 0.7099 (tm-30) REVERT: m 378 LYS cc_start: 0.8829 (tmmt) cc_final: 0.8402 (tmtt) REVERT: m 380 GLN cc_start: 0.8598 (tp-100) cc_final: 0.7945 (mm110) REVERT: m 387 LEU cc_start: 0.8327 (tp) cc_final: 0.8022 (tp) REVERT: m 389 VAL cc_start: 0.8599 (m) cc_final: 0.7846 (p) REVERT: m 392 LEU cc_start: 0.8953 (tp) cc_final: 0.7816 (pp) REVERT: m 406 LYS cc_start: 0.8479 (mtpt) cc_final: 0.7578 (ttmm) REVERT: s 8 PHE cc_start: 0.6793 (p90) cc_final: 0.5686 (p90) REVERT: s 18 LYS cc_start: 0.8433 (tttp) cc_final: 0.7690 (tttp) REVERT: s 19 PHE cc_start: 0.7643 (m-80) cc_final: 0.7362 (m-80) REVERT: s 91 GLN cc_start: 0.8387 (tp40) cc_final: 0.7852 (tp40) REVERT: s 99 LYS cc_start: 0.8551 (mtmt) cc_final: 0.8200 (mtmt) REVERT: s 101 PHE cc_start: 0.7309 (m-80) cc_final: 0.6982 (m-80) REVERT: s 113 VAL cc_start: 0.8918 (p) cc_final: 0.8072 (p) REVERT: s 115 LYS cc_start: 0.8978 (mtmm) cc_final: 0.8651 (mtmm) REVERT: s 117 HIS cc_start: 0.8443 (m90) cc_final: 0.7752 (m90) REVERT: s 123 MET cc_start: 0.8569 (tpp) cc_final: 0.8305 (tpp) REVERT: s 133 ASN cc_start: 0.8046 (t0) cc_final: 0.7805 (t0) REVERT: a 71 LEU cc_start: 0.7934 (tp) cc_final: 0.7681 (tp) REVERT: a 171 ASP cc_start: 0.8647 (m-30) cc_final: 0.8379 (m-30) REVERT: c 17 GLU cc_start: 0.8333 (pm20) cc_final: 0.8045 (pm20) REVERT: c 22 MET cc_start: 0.7762 (ttp) cc_final: 0.7233 (ttp) REVERT: c 25 LEU cc_start: 0.8570 (mt) cc_final: 0.8087 (mt) REVERT: c 30 LYS cc_start: 0.8084 (mtmt) cc_final: 0.7808 (mtmt) REVERT: c 33 ILE cc_start: 0.8915 (mt) cc_final: 0.8656 (mt) REVERT: c 36 LYS cc_start: 0.8118 (tttp) cc_final: 0.7678 (tttp) REVERT: c 52 ASN cc_start: 0.7482 (m110) cc_final: 0.6933 (m110) REVERT: c 64 THR cc_start: 0.6755 (m) cc_final: 0.6479 (p) REVERT: c 82 PHE cc_start: 0.8360 (m-10) cc_final: 0.7879 (m-10) REVERT: c 83 GLN cc_start: 0.8279 (tp-100) cc_final: 0.8014 (tp40) REVERT: c 84 ASN cc_start: 0.8449 (m-40) cc_final: 0.8176 (m110) REVERT: c 86 GLN cc_start: 0.7329 (mp10) cc_final: 0.6887 (mp10) REVERT: c 108 MET cc_start: 0.8580 (mtm) cc_final: 0.8041 (mtm) REVERT: c 110 MET cc_start: 0.8869 (mtm) cc_final: 0.8116 (mtm) REVERT: c 116 LEU cc_start: 0.8589 (mt) cc_final: 0.8309 (mt) REVERT: c 167 TYR cc_start: 0.7727 (m-10) cc_final: 0.7124 (m-10) REVERT: c 171 ASP cc_start: 0.8135 (m-30) cc_final: 0.7932 (m-30) outliers start: 2 outliers final: 0 residues processed: 1348 average time/residue: 0.2319 time to fit residues: 489.0638 Evaluate side-chains 1271 residues out of total 3756 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1270 time to evaluate : 1.333 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 416 random chunks: chunk 53 optimal weight: 3.9990 chunk 267 optimal weight: 8.9990 chunk 294 optimal weight: 2.9990 chunk 327 optimal weight: 2.9990 chunk 268 optimal weight: 2.9990 chunk 273 optimal weight: 4.9990 chunk 185 optimal weight: 1.9990 chunk 210 optimal weight: 0.7980 chunk 0 optimal weight: 10.0000 chunk 306 optimal weight: 1.9990 chunk 75 optimal weight: 0.9990 overall best weight: 1.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 268 HIS ** D 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 363 GLN B 419 GLN M 26 GLN M 36 GLN ** M 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 118 ASN ** A 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 78 ASN ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 297 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 419 GLN ** b 482 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 26 GLN ** m 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 118 ASN s 140 GLN ** a 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4153 r_free = 0.4153 target = 0.150232 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3707 r_free = 0.3707 target = 0.118687 restraints weight = 82439.935| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3772 r_free = 0.3772 target = 0.123314 restraints weight = 47931.312| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3816 r_free = 0.3816 target = 0.126472 restraints weight = 31146.419| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 46)----------------| | r_work = 0.3848 r_free = 0.3848 target = 0.128722 restraints weight = 21834.691| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.3869 r_free = 0.3869 target = 0.130267 restraints weight = 16229.185| |-----------------------------------------------------------------------------| r_work (final): 0.3846 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7066 moved from start: 0.2607 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 34336 Z= 0.234 Angle : 0.632 12.910 46482 Z= 0.343 Chirality : 0.045 0.203 5408 Planarity : 0.005 0.060 5858 Dihedral : 9.965 169.888 4596 Min Nonbonded Distance : 1.715 Molprobity Statistics. All-atom Clashscore : 15.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.15 % Favored : 96.85 % Rotamer: Outliers : 0.03 % Allowed : 1.84 % Favored : 98.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.74 (0.13), residues: 4194 helix: 0.85 (0.11), residues: 2302 sheet: -0.66 (0.24), residues: 446 loop : 0.56 (0.18), residues: 1446 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG D 117 TYR 0.023 0.002 TYR m 110 PHE 0.019 0.002 PHE b 617 TRP 0.018 0.002 TRP B 324 HIS 0.010 0.001 HIS M 234 Details of bonding type rmsd covalent geometry : bond 0.00443 (34336) covalent geometry : angle 0.63249 (46482) hydrogen bonds : bond 0.04732 ( 1955) hydrogen bonds : angle 5.36438 ( 5697) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1370 residues out of total 3756 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1369 time to evaluate : 1.329 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 19 GLN cc_start: 0.8957 (mt0) cc_final: 0.8645 (tm-30) REVERT: D 110 MET cc_start: 0.8052 (ptp) cc_final: 0.6751 (ttt) REVERT: D 116 ILE cc_start: 0.8325 (mp) cc_final: 0.8040 (mp) REVERT: D 152 MET cc_start: 0.8590 (ptt) cc_final: 0.7825 (ptt) REVERT: D 155 MET cc_start: 0.8370 (mtm) cc_final: 0.7709 (mtm) REVERT: D 161 TYR cc_start: 0.7206 (m-80) cc_final: 0.7001 (m-80) REVERT: D 170 MET cc_start: 0.6978 (mmm) cc_final: 0.6495 (mmm) REVERT: D 174 PHE cc_start: 0.8269 (m-80) cc_final: 0.8014 (m-80) REVERT: D 177 TYR cc_start: 0.7894 (m-80) cc_final: 0.7488 (m-80) REVERT: D 185 PHE cc_start: 0.8598 (t80) cc_final: 0.8320 (t80) REVERT: D 218 TYR cc_start: 0.6862 (p90) cc_final: 0.6635 (p90) REVERT: D 221 LEU cc_start: 0.8618 (mt) cc_final: 0.8332 (mt) REVERT: D 225 PHE cc_start: 0.8006 (m-80) cc_final: 0.7746 (m-80) REVERT: D 304 CYS cc_start: 0.8985 (m) cc_final: 0.8737 (m) REVERT: D 306 GLN cc_start: 0.8868 (mm-40) cc_final: 0.8523 (mm-40) REVERT: D 307 LYS cc_start: 0.8660 (mmtt) cc_final: 0.8197 (mmtt) REVERT: D 318 ASN cc_start: 0.8471 (m110) cc_final: 0.6190 (m110) REVERT: D 327 MET cc_start: 0.7596 (tpp) cc_final: 0.6582 (tpp) REVERT: D 341 HIS cc_start: 0.8616 (m90) cc_final: 0.8382 (m90) REVERT: D 344 LEU cc_start: 0.8867 (tp) cc_final: 0.8643 (tp) REVERT: D 347 GLN cc_start: 0.9062 (tp-100) cc_final: 0.8689 (tp40) REVERT: D 354 GLU cc_start: 0.8363 (pp20) cc_final: 0.8092 (pp20) REVERT: D 359 ARG cc_start: 0.8053 (tpp-160) cc_final: 0.6837 (tpp-160) REVERT: D 362 ASP cc_start: 0.8669 (m-30) cc_final: 0.7510 (m-30) REVERT: D 371 LYS cc_start: 0.9227 (mttt) cc_final: 0.8571 (mmtm) REVERT: D 373 LEU cc_start: 0.9065 (tp) cc_final: 0.8848 (pp) REVERT: D 377 VAL cc_start: 0.8974 (t) cc_final: 0.8588 (t) REVERT: D 378 LYS cc_start: 0.9031 (mttt) cc_final: 0.8655 (mttt) REVERT: D 381 MET cc_start: 0.8165 (mtp) cc_final: 0.7924 (mtp) REVERT: D 392 TYR cc_start: 0.7992 (t80) cc_final: 0.7517 (t80) REVERT: D 394 ASP cc_start: 0.8583 (m-30) cc_final: 0.7795 (m-30) REVERT: D 395 GLU cc_start: 0.8152 (tp30) cc_final: 0.7071 (tp30) REVERT: D 398 THR cc_start: 0.9002 (m) cc_final: 0.8196 (p) REVERT: D 399 LYS cc_start: 0.8674 (mmmt) cc_final: 0.7478 (mmmt) REVERT: D 421 ILE cc_start: 0.8922 (mt) cc_final: 0.8484 (mt) REVERT: D 432 ARG cc_start: 0.7657 (mtm180) cc_final: 0.7117 (mtm180) REVERT: D 435 HIS cc_start: 0.8526 (p-80) cc_final: 0.7871 (p-80) REVERT: D 437 ILE cc_start: 0.8673 (mt) cc_final: 0.8236 (mt) REVERT: D 441 MET cc_start: 0.9008 (mtp) cc_final: 0.8307 (mtp) REVERT: D 452 ARG cc_start: 0.7660 (mtt180) cc_final: 0.7349 (mmt90) REVERT: D 453 LYS cc_start: 0.8544 (tttt) cc_final: 0.7736 (tptp) REVERT: D 495 HIS cc_start: 0.8343 (m-70) cc_final: 0.7862 (m-70) REVERT: D 501 HIS cc_start: 0.8496 (t70) cc_final: 0.7918 (t70) REVERT: D 506 MET cc_start: 0.7775 (mmp) cc_final: 0.7558 (mmp) REVERT: D 524 GLN cc_start: 0.8876 (tp40) cc_final: 0.8263 (tp-100) REVERT: D 550 THR cc_start: 0.8306 (m) cc_final: 0.7821 (p) REVERT: B 46 ASP cc_start: 0.8377 (m-30) cc_final: 0.7830 (m-30) REVERT: B 49 GLN cc_start: 0.8879 (mt0) cc_final: 0.8214 (mm-40) REVERT: B 51 LEU cc_start: 0.9128 (mt) cc_final: 0.8592 (pp) REVERT: B 54 ASN cc_start: 0.8452 (m-40) cc_final: 0.7545 (t0) REVERT: B 55 LYS cc_start: 0.8106 (mtmm) cc_final: 0.7883 (mtmm) REVERT: B 59 LYS cc_start: 0.8612 (mttm) cc_final: 0.8123 (mttm) REVERT: B 61 ASP cc_start: 0.8249 (t70) cc_final: 0.7975 (t70) REVERT: B 63 MET cc_start: 0.8159 (mmm) cc_final: 0.7865 (mmm) REVERT: B 65 ARG cc_start: 0.8599 (mtt90) cc_final: 0.8318 (ttm170) REVERT: B 69 MET cc_start: 0.7997 (mtp) cc_final: 0.7367 (mtp) REVERT: B 72 LYS cc_start: 0.8708 (mttt) cc_final: 0.8345 (ttmm) REVERT: B 80 PHE cc_start: 0.8386 (t80) cc_final: 0.7845 (t80) REVERT: B 90 LYS cc_start: 0.8741 (mmtt) cc_final: 0.8400 (mmtm) REVERT: B 91 ASN cc_start: 0.8329 (m110) cc_final: 0.7995 (m110) REVERT: B 93 GLU cc_start: 0.8492 (pm20) cc_final: 0.8113 (pm20) REVERT: B 94 ILE cc_start: 0.8914 (mt) cc_final: 0.8423 (mm) REVERT: B 95 LYS cc_start: 0.8709 (mttt) cc_final: 0.8075 (mttt) REVERT: B 96 LYS cc_start: 0.8933 (mmtm) cc_final: 0.8691 (mmmt) REVERT: B 132 ARG cc_start: 0.8351 (mtm-85) cc_final: 0.7987 (ttp-110) REVERT: B 137 ARG cc_start: 0.7998 (mtp180) cc_final: 0.7468 (ttm-80) REVERT: B 141 SER cc_start: 0.9193 (t) cc_final: 0.8690 (p) REVERT: B 143 ARG cc_start: 0.7646 (mtm110) cc_final: 0.7406 (mtm110) REVERT: B 151 MET cc_start: 0.7966 (mtm) cc_final: 0.7588 (mtm) REVERT: B 169 ASN cc_start: 0.8500 (m110) cc_final: 0.8225 (m-40) REVERT: B 175 GLN cc_start: 0.8393 (tm-30) cc_final: 0.7923 (tm-30) REVERT: B 176 LYS cc_start: 0.8885 (mttt) cc_final: 0.8228 (mttt) REVERT: B 181 ASP cc_start: 0.7348 (t0) cc_final: 0.6855 (t0) REVERT: B 187 MET cc_start: 0.8523 (mpp) cc_final: 0.8165 (mpp) REVERT: B 190 GLU cc_start: 0.8640 (mm-30) cc_final: 0.8126 (mm-30) REVERT: B 192 ILE cc_start: 0.8916 (mt) cc_final: 0.8711 (mt) REVERT: B 197 LYS cc_start: 0.9234 (mtmm) cc_final: 0.8907 (mtmm) REVERT: B 222 ILE cc_start: 0.8951 (mp) cc_final: 0.8384 (tp) REVERT: B 231 ASN cc_start: 0.8772 (t0) cc_final: 0.8506 (t0) REVERT: B 239 TRP cc_start: 0.7855 (m100) cc_final: 0.7155 (m100) REVERT: B 247 MET cc_start: 0.7147 (tmm) cc_final: 0.5602 (tmm) REVERT: B 249 THR cc_start: 0.8882 (m) cc_final: 0.8611 (p) REVERT: B 250 ARG cc_start: 0.7632 (ttm110) cc_final: 0.6647 (ttp80) REVERT: B 293 MET cc_start: 0.6518 (ttm) cc_final: 0.5260 (ttm) REVERT: B 298 ARG cc_start: 0.8049 (tpm170) cc_final: 0.7018 (mmm160) REVERT: B 309 GLN cc_start: 0.8600 (mp10) cc_final: 0.8269 (mp10) REVERT: B 321 GLN cc_start: 0.8156 (tt0) cc_final: 0.7703 (tp-100) REVERT: B 325 HIS cc_start: 0.8642 (m-70) cc_final: 0.8362 (m-70) REVERT: B 341 ARG cc_start: 0.8535 (ptm-80) cc_final: 0.8274 (ptm-80) REVERT: B 346 ASN cc_start: 0.7732 (p0) cc_final: 0.7272 (p0) REVERT: B 350 GLN cc_start: 0.8046 (mt0) cc_final: 0.7744 (mt0) REVERT: B 357 ILE cc_start: 0.8500 (mt) cc_final: 0.8268 (mm) REVERT: B 367 MET cc_start: 0.7948 (mtp) cc_final: 0.7010 (mtp) REVERT: B 368 PHE cc_start: 0.8617 (m-80) cc_final: 0.8290 (m-10) REVERT: B 369 GLU cc_start: 0.8025 (tm-30) cc_final: 0.7809 (tm-30) REVERT: B 373 LYS cc_start: 0.8910 (mttt) cc_final: 0.8502 (mmmt) REVERT: B 384 MET cc_start: 0.8496 (pmm) cc_final: 0.7937 (pmm) REVERT: B 386 LYS cc_start: 0.8523 (mttt) cc_final: 0.7854 (mttt) REVERT: B 388 LEU cc_start: 0.8574 (mm) cc_final: 0.8270 (mm) REVERT: B 389 LYS cc_start: 0.9016 (mttt) cc_final: 0.8539 (mttt) REVERT: B 391 GLU cc_start: 0.8621 (tp30) cc_final: 0.8273 (tp30) REVERT: B 396 LEU cc_start: 0.8568 (mt) cc_final: 0.8334 (mt) REVERT: B 407 ARG cc_start: 0.8643 (mtm-85) cc_final: 0.7982 (mmm-85) REVERT: B 417 ASP cc_start: 0.7848 (t0) cc_final: 0.7590 (t0) REVERT: B 426 GLN cc_start: 0.9112 (mt0) cc_final: 0.8662 (mt0) REVERT: B 434 ASN cc_start: 0.8573 (m-40) cc_final: 0.8325 (m-40) REVERT: B 444 ASN cc_start: 0.8479 (m-40) cc_final: 0.8103 (m-40) REVERT: B 450 LEU cc_start: 0.9326 (mt) cc_final: 0.9102 (mt) REVERT: B 466 LYS cc_start: 0.8971 (pttt) cc_final: 0.8366 (pttt) REVERT: B 467 LYS cc_start: 0.9056 (mttt) cc_final: 0.8597 (mttt) REVERT: B 471 MET cc_start: 0.8290 (tpp) cc_final: 0.7825 (tpp) REVERT: B 482 HIS cc_start: 0.8192 (m90) cc_final: 0.7927 (m90) REVERT: B 483 MET cc_start: 0.7766 (mmm) cc_final: 0.6687 (mmm) REVERT: B 486 LEU cc_start: 0.8487 (mt) cc_final: 0.8192 (mt) REVERT: B 556 GLN cc_start: 0.9189 (mt0) cc_final: 0.8694 (mt0) REVERT: B 559 LEU cc_start: 0.9316 (mt) cc_final: 0.9066 (tp) REVERT: B 626 LEU cc_start: 0.8980 (mt) cc_final: 0.8637 (mt) REVERT: B 629 LYS cc_start: 0.8641 (mttt) cc_final: 0.8134 (mttt) REVERT: B 636 LEU cc_start: 0.8356 (tp) cc_final: 0.7812 (tp) REVERT: B 647 SER cc_start: 0.8346 (m) cc_final: 0.8040 (p) REVERT: M 24 VAL cc_start: 0.8806 (t) cc_final: 0.8583 (m) REVERT: M 26 GLN cc_start: 0.8210 (tt0) cc_final: 0.7988 (mt0) REVERT: M 29 CYS cc_start: 0.8904 (m) cc_final: 0.7451 (t) REVERT: M 41 ASP cc_start: 0.8315 (t0) cc_final: 0.8094 (t0) REVERT: M 48 VAL cc_start: 0.8664 (t) cc_final: 0.8324 (p) REVERT: M 57 ILE cc_start: 0.8190 (mt) cc_final: 0.7930 (mm) REVERT: M 61 ARG cc_start: 0.8126 (ptm-80) cc_final: 0.7821 (tmm-80) REVERT: M 63 LYS cc_start: 0.8929 (mttt) cc_final: 0.8419 (mmmt) REVERT: M 78 PHE cc_start: 0.8570 (t80) cc_final: 0.8204 (t80) REVERT: M 91 GLN cc_start: 0.8151 (tt0) cc_final: 0.7822 (tt0) REVERT: M 99 GLU cc_start: 0.8233 (pp20) cc_final: 0.7817 (pp20) REVERT: M 105 ASN cc_start: 0.8417 (m-40) cc_final: 0.7801 (t0) REVERT: M 108 ILE cc_start: 0.8841 (tp) cc_final: 0.8599 (tp) REVERT: M 115 GLU cc_start: 0.8717 (tp30) cc_final: 0.8453 (tp30) REVERT: M 119 ASN cc_start: 0.7576 (t0) cc_final: 0.5616 (t0) REVERT: M 121 PHE cc_start: 0.7360 (m-10) cc_final: 0.7052 (m-10) REVERT: M 164 ASN cc_start: 0.8452 (p0) cc_final: 0.8221 (t0) REVERT: M 168 ARG cc_start: 0.8158 (ttp-170) cc_final: 0.7010 (ttp-170) REVERT: M 223 MET cc_start: 0.6899 (mmm) cc_final: 0.6690 (mmm) REVERT: M 238 ARG cc_start: 0.8540 (mtt180) cc_final: 0.7794 (mtm-85) REVERT: M 250 PHE cc_start: 0.7897 (p90) cc_final: 0.7487 (p90) REVERT: M 252 PRO cc_start: 0.8654 (Cg_endo) cc_final: 0.8297 (Cg_exo) REVERT: M 275 TYR cc_start: 0.8370 (p90) cc_final: 0.8116 (p90) REVERT: M 290 ARG cc_start: 0.8148 (ptt-90) cc_final: 0.7795 (ptt-90) REVERT: M 314 MET cc_start: 0.8146 (mmm) cc_final: 0.7651 (mmm) REVERT: M 330 TYR cc_start: 0.7366 (t80) cc_final: 0.6908 (t80) REVERT: M 341 TRP cc_start: 0.6800 (t60) cc_final: 0.6471 (t60) REVERT: M 360 LEU cc_start: 0.8839 (mt) cc_final: 0.8541 (mt) REVERT: M 378 LYS cc_start: 0.8753 (tmmt) cc_final: 0.8378 (tttm) REVERT: M 380 GLN cc_start: 0.8405 (tp-100) cc_final: 0.8108 (tp-100) REVERT: M 387 LEU cc_start: 0.8351 (tp) cc_final: 0.8025 (tp) REVERT: M 389 VAL cc_start: 0.8833 (m) cc_final: 0.7896 (p) REVERT: M 390 ASN cc_start: 0.8485 (t0) cc_final: 0.8260 (t0) REVERT: S 8 PHE cc_start: 0.7135 (p90) cc_final: 0.6123 (p90) REVERT: S 17 SER cc_start: 0.8456 (m) cc_final: 0.8218 (p) REVERT: S 18 LYS cc_start: 0.8440 (tttp) cc_final: 0.7790 (tttp) REVERT: S 19 PHE cc_start: 0.7570 (m-80) cc_final: 0.6897 (m-80) REVERT: S 50 LEU cc_start: 0.8425 (tp) cc_final: 0.8099 (tt) REVERT: S 51 GLU cc_start: 0.8050 (pm20) cc_final: 0.7422 (pm20) REVERT: S 75 PHE cc_start: 0.7632 (m-80) cc_final: 0.7317 (m-80) REVERT: S 101 PHE cc_start: 0.7054 (m-80) cc_final: 0.6655 (m-10) REVERT: S 113 VAL cc_start: 0.9004 (p) cc_final: 0.8129 (p) REVERT: S 115 LYS cc_start: 0.8989 (mtmm) cc_final: 0.8636 (mtmm) REVERT: S 117 HIS cc_start: 0.8329 (m90) cc_final: 0.7721 (m90) REVERT: S 123 MET cc_start: 0.8412 (tpp) cc_final: 0.8066 (tpp) REVERT: S 133 ASN cc_start: 0.8088 (t0) cc_final: 0.7762 (t0) REVERT: A 145 LEU cc_start: 0.7160 (mp) cc_final: 0.6808 (mp) REVERT: C 17 GLU cc_start: 0.8348 (pm20) cc_final: 0.7816 (pm20) REVERT: C 18 MET cc_start: 0.7038 (mmp) cc_final: 0.6714 (mmp) REVERT: C 19 ARG cc_start: 0.7448 (mtm180) cc_final: 0.7208 (mtm180) REVERT: C 22 MET cc_start: 0.7685 (ttp) cc_final: 0.7105 (ttp) REVERT: C 33 ILE cc_start: 0.8968 (mt) cc_final: 0.8651 (mt) REVERT: C 52 ASN cc_start: 0.7585 (m110) cc_final: 0.7224 (m110) REVERT: C 82 PHE cc_start: 0.8276 (m-10) cc_final: 0.7873 (m-10) REVERT: C 108 MET cc_start: 0.8593 (mtm) cc_final: 0.8202 (mtm) REVERT: C 110 MET cc_start: 0.8802 (mtm) cc_final: 0.8277 (mtm) REVERT: C 116 LEU cc_start: 0.8659 (mt) cc_final: 0.8417 (mt) REVERT: C 128 GLN cc_start: 0.8363 (mm-40) cc_final: 0.8071 (mt0) REVERT: C 130 LEU cc_start: 0.7701 (mt) cc_final: 0.7375 (mt) REVERT: C 142 LYS cc_start: 0.8657 (mttt) cc_final: 0.8322 (mttt) REVERT: C 166 LEU cc_start: 0.9043 (mt) cc_final: 0.8807 (mt) REVERT: C 167 TYR cc_start: 0.8018 (m-10) cc_final: 0.7502 (m-10) REVERT: C 171 ASP cc_start: 0.8193 (m-30) cc_final: 0.7964 (m-30) REVERT: d 19 GLN cc_start: 0.8929 (mt0) cc_final: 0.8573 (tm-30) REVERT: d 20 ASP cc_start: 0.8575 (m-30) cc_final: 0.8353 (m-30) REVERT: d 22 VAL cc_start: 0.8752 (m) cc_final: 0.8551 (m) REVERT: d 25 ILE cc_start: 0.8187 (pt) cc_final: 0.7951 (pt) REVERT: d 64 TYR cc_start: 0.8227 (t80) cc_final: 0.7777 (t80) REVERT: d 110 MET cc_start: 0.8059 (ptp) cc_final: 0.7160 (ttt) REVERT: d 116 ILE cc_start: 0.8308 (mp) cc_final: 0.8064 (mp) REVERT: d 126 TYR cc_start: 0.8492 (m-80) cc_final: 0.8261 (m-80) REVERT: d 152 MET cc_start: 0.8502 (ptt) cc_final: 0.7684 (ptt) REVERT: d 155 MET cc_start: 0.8308 (mtm) cc_final: 0.7856 (mtm) REVERT: d 157 HIS cc_start: 0.6673 (t-90) cc_final: 0.6137 (t-90) REVERT: d 159 LYS cc_start: 0.8231 (mmtt) cc_final: 0.7730 (tptt) REVERT: d 161 TYR cc_start: 0.7634 (m-10) cc_final: 0.7273 (m-10) REVERT: d 164 LYS cc_start: 0.8465 (ptpt) cc_final: 0.7949 (mtmm) REVERT: d 170 MET cc_start: 0.7332 (mmt) cc_final: 0.6978 (mmt) REVERT: d 177 TYR cc_start: 0.7678 (m-80) cc_final: 0.7056 (m-80) REVERT: d 185 PHE cc_start: 0.8742 (t80) cc_final: 0.8440 (t80) REVERT: d 225 PHE cc_start: 0.8331 (m-80) cc_final: 0.8120 (m-80) REVERT: d 226 PHE cc_start: 0.8445 (t80) cc_final: 0.8226 (t80) REVERT: d 227 LYS cc_start: 0.9127 (tptt) cc_final: 0.8811 (tptp) REVERT: d 300 SER cc_start: 0.8936 (m) cc_final: 0.8685 (p) REVERT: d 303 LEU cc_start: 0.9096 (tp) cc_final: 0.8567 (tp) REVERT: d 304 CYS cc_start: 0.8977 (m) cc_final: 0.8679 (m) REVERT: d 306 GLN cc_start: 0.9172 (mm-40) cc_final: 0.8714 (mm-40) REVERT: d 307 LYS cc_start: 0.8835 (mmtt) cc_final: 0.8306 (mmtt) REVERT: d 325 LEU cc_start: 0.9088 (tp) cc_final: 0.8764 (mm) REVERT: d 327 MET cc_start: 0.7717 (tpp) cc_final: 0.6779 (tpp) REVERT: d 341 HIS cc_start: 0.8644 (m90) cc_final: 0.8346 (m90) REVERT: d 344 LEU cc_start: 0.9000 (tp) cc_final: 0.8774 (tp) REVERT: d 347 GLN cc_start: 0.9031 (tp-100) cc_final: 0.8616 (tp40) REVERT: d 354 GLU cc_start: 0.8534 (pp20) cc_final: 0.8245 (pp20) REVERT: d 378 LYS cc_start: 0.8985 (mttt) cc_final: 0.8594 (mttt) REVERT: d 381 MET cc_start: 0.8413 (mtp) cc_final: 0.8143 (mtp) REVERT: d 392 TYR cc_start: 0.7963 (t80) cc_final: 0.7521 (t80) REVERT: d 393 ARG cc_start: 0.8760 (mtt180) cc_final: 0.8115 (mtt90) REVERT: d 394 ASP cc_start: 0.8838 (t70) cc_final: 0.8003 (t70) REVERT: d 396 LEU cc_start: 0.9007 (mt) cc_final: 0.8429 (mt) REVERT: d 398 THR cc_start: 0.8968 (m) cc_final: 0.8529 (p) REVERT: d 421 ILE cc_start: 0.9026 (mt) cc_final: 0.8653 (mt) REVERT: d 424 GLU cc_start: 0.8278 (pp20) cc_final: 0.8012 (pp20) REVERT: d 425 LEU cc_start: 0.8940 (mt) cc_final: 0.8574 (mt) REVERT: d 432 ARG cc_start: 0.7801 (ptt180) cc_final: 0.7082 (ptt180) REVERT: d 435 HIS cc_start: 0.8372 (p-80) cc_final: 0.7825 (p-80) REVERT: d 441 MET cc_start: 0.8894 (mtp) cc_final: 0.8419 (mtp) REVERT: d 451 ILE cc_start: 0.8844 (tp) cc_final: 0.8612 (tp) REVERT: d 453 LYS cc_start: 0.8655 (tttt) cc_final: 0.7762 (tptp) REVERT: d 458 GLN cc_start: 0.8606 (mm-40) cc_final: 0.8058 (mm-40) REVERT: d 459 MET cc_start: 0.9059 (mtm) cc_final: 0.8508 (mtm) REVERT: d 506 MET cc_start: 0.7896 (mmp) cc_final: 0.7596 (mmp) REVERT: d 518 ILE cc_start: 0.8214 (mm) cc_final: 0.7843 (mp) REVERT: d 524 GLN cc_start: 0.8728 (tp40) cc_final: 0.8316 (tp-100) REVERT: d 550 THR cc_start: 0.8910 (m) cc_final: 0.8617 (p) REVERT: b 42 LYS cc_start: 0.8353 (mptt) cc_final: 0.7611 (mmtm) REVERT: b 45 GLU cc_start: 0.8760 (mp0) cc_final: 0.8253 (mp0) REVERT: b 46 ASP cc_start: 0.8275 (m-30) cc_final: 0.7784 (m-30) REVERT: b 47 LEU cc_start: 0.9036 (mt) cc_final: 0.8670 (mt) REVERT: b 48 LYS cc_start: 0.9380 (mttt) cc_final: 0.8760 (mtpp) REVERT: b 49 GLN cc_start: 0.8944 (mt0) cc_final: 0.8412 (mm110) REVERT: b 51 LEU cc_start: 0.9047 (mt) cc_final: 0.8722 (pp) REVERT: b 54 ASN cc_start: 0.8426 (m-40) cc_final: 0.7540 (t0) REVERT: b 55 LYS cc_start: 0.8328 (mttt) cc_final: 0.7597 (ttmm) REVERT: b 59 LYS cc_start: 0.8682 (mttm) cc_final: 0.8386 (mttm) REVERT: b 61 ASP cc_start: 0.8128 (t70) cc_final: 0.7902 (t70) REVERT: b 65 ARG cc_start: 0.8682 (mtt90) cc_final: 0.8403 (mtt90) REVERT: b 69 MET cc_start: 0.8240 (mtp) cc_final: 0.7509 (mtp) REVERT: b 72 LYS cc_start: 0.8858 (mttt) cc_final: 0.8559 (mtpp) REVERT: b 74 LYS cc_start: 0.8637 (tptt) cc_final: 0.8211 (mmmm) REVERT: b 80 PHE cc_start: 0.8403 (t80) cc_final: 0.7852 (t80) REVERT: b 90 LYS cc_start: 0.8655 (mmtt) cc_final: 0.8054 (mmmt) REVERT: b 91 ASN cc_start: 0.8461 (m110) cc_final: 0.8016 (m-40) REVERT: b 95 LYS cc_start: 0.8716 (mttt) cc_final: 0.8082 (mttt) REVERT: b 132 ARG cc_start: 0.8331 (mtm-85) cc_final: 0.7854 (ttp-110) REVERT: b 137 ARG cc_start: 0.8147 (mtp180) cc_final: 0.7682 (mtp85) REVERT: b 139 LEU cc_start: 0.8665 (tp) cc_final: 0.8326 (tp) REVERT: b 140 SER cc_start: 0.8737 (p) cc_final: 0.8044 (p) REVERT: b 141 SER cc_start: 0.9196 (t) cc_final: 0.8370 (p) REVERT: b 143 ARG cc_start: 0.7691 (mtm180) cc_final: 0.7247 (mtp-110) REVERT: b 151 MET cc_start: 0.7877 (mtm) cc_final: 0.7395 (mtm) REVERT: b 169 ASN cc_start: 0.8532 (m-40) cc_final: 0.8282 (m-40) REVERT: b 174 ILE cc_start: 0.8841 (mt) cc_final: 0.8614 (mt) REVERT: b 176 LYS cc_start: 0.8992 (mttt) cc_final: 0.8582 (mtpt) REVERT: b 190 GLU cc_start: 0.8479 (mm-30) cc_final: 0.8072 (mm-30) REVERT: b 192 ILE cc_start: 0.8904 (mt) cc_final: 0.8619 (mt) REVERT: b 222 ILE cc_start: 0.8997 (mp) cc_final: 0.8505 (tt) REVERT: b 227 ARG cc_start: 0.8393 (mtt-85) cc_final: 0.7911 (mtt90) REVERT: b 231 ASN cc_start: 0.8927 (t0) cc_final: 0.8660 (t0) REVERT: b 237 GLU cc_start: 0.8112 (mm-30) cc_final: 0.7735 (mm-30) REVERT: b 239 TRP cc_start: 0.7802 (m100) cc_final: 0.7293 (m100) REVERT: b 244 ILE cc_start: 0.8821 (mt) cc_final: 0.7991 (tp) REVERT: b 247 MET cc_start: 0.7085 (tmm) cc_final: 0.6642 (tmm) REVERT: b 249 THR cc_start: 0.8716 (m) cc_final: 0.8445 (p) REVERT: b 293 MET cc_start: 0.5865 (ttm) cc_final: 0.5423 (ttm) REVERT: b 294 ASP cc_start: 0.8560 (t0) cc_final: 0.8146 (t0) REVERT: b 296 ASP cc_start: 0.7813 (m-30) cc_final: 0.7510 (m-30) REVERT: b 298 ARG cc_start: 0.7726 (tpp-160) cc_final: 0.7482 (mmm160) REVERT: b 302 ARG cc_start: 0.8318 (ptp-110) cc_final: 0.7603 (ptp-110) REVERT: b 317 MET cc_start: 0.8547 (tpt) cc_final: 0.8002 (tpt) REVERT: b 321 GLN cc_start: 0.8341 (tt0) cc_final: 0.7927 (tt0) REVERT: b 341 ARG cc_start: 0.8599 (ptm-80) cc_final: 0.8148 (ptm-80) REVERT: b 352 ILE cc_start: 0.8730 (mm) cc_final: 0.8354 (tp) REVERT: b 354 LEU cc_start: 0.8411 (mm) cc_final: 0.8046 (mm) REVERT: b 357 ILE cc_start: 0.8653 (mt) cc_final: 0.8134 (tt) REVERT: b 368 PHE cc_start: 0.8588 (m-80) cc_final: 0.8130 (m-10) REVERT: b 369 GLU cc_start: 0.7860 (tm-30) cc_final: 0.7627 (tm-30) REVERT: b 373 LYS cc_start: 0.8859 (mttt) cc_final: 0.8377 (mmmt) REVERT: b 384 MET cc_start: 0.8460 (pmm) cc_final: 0.8091 (pmm) REVERT: b 386 LYS cc_start: 0.8616 (mttt) cc_final: 0.7973 (mttt) REVERT: b 389 LYS cc_start: 0.9063 (mttt) cc_final: 0.8479 (mtpt) REVERT: b 390 LEU cc_start: 0.8624 (tp) cc_final: 0.8412 (tp) REVERT: b 391 GLU cc_start: 0.8467 (tp30) cc_final: 0.7835 (tp30) REVERT: b 398 ASN cc_start: 0.8842 (p0) cc_final: 0.8590 (p0) REVERT: b 410 GLN cc_start: 0.8675 (pt0) cc_final: 0.8066 (pp30) REVERT: b 426 GLN cc_start: 0.9141 (mt0) cc_final: 0.8413 (mm-40) REVERT: b 434 ASN cc_start: 0.8506 (m-40) cc_final: 0.8282 (m-40) REVERT: b 439 THR cc_start: 0.9118 (t) cc_final: 0.8801 (p) REVERT: b 444 ASN cc_start: 0.8598 (m-40) cc_final: 0.8301 (m-40) REVERT: b 467 LYS cc_start: 0.9195 (mttt) cc_final: 0.8738 (mttt) REVERT: b 471 MET cc_start: 0.8399 (tpp) cc_final: 0.7556 (tpp) REVERT: b 482 HIS cc_start: 0.8350 (m90) cc_final: 0.8004 (m90) REVERT: b 483 MET cc_start: 0.8209 (mmm) cc_final: 0.7161 (mmm) REVERT: b 486 LEU cc_start: 0.8663 (mt) cc_final: 0.8411 (mt) REVERT: b 505 GLU cc_start: 0.8331 (tm-30) cc_final: 0.7971 (tm-30) REVERT: b 552 LYS cc_start: 0.9120 (tttp) cc_final: 0.8828 (tptm) REVERT: b 559 LEU cc_start: 0.9172 (mt) cc_final: 0.8885 (tp) REVERT: b 567 ASN cc_start: 0.8383 (t0) cc_final: 0.8163 (t0) REVERT: b 593 TYR cc_start: 0.8298 (m-80) cc_final: 0.8083 (m-80) REVERT: b 626 LEU cc_start: 0.8981 (mt) cc_final: 0.8708 (mt) REVERT: b 629 LYS cc_start: 0.8590 (mttt) cc_final: 0.8099 (mttt) REVERT: b 636 LEU cc_start: 0.8351 (tp) cc_final: 0.7855 (tp) REVERT: b 638 ASN cc_start: 0.8722 (t0) cc_final: 0.8428 (t0) REVERT: b 647 SER cc_start: 0.8467 (m) cc_final: 0.8173 (p) REVERT: b 650 ASN cc_start: 0.9285 (t0) cc_final: 0.8537 (t0) REVERT: m 24 VAL cc_start: 0.8881 (t) cc_final: 0.8664 (m) REVERT: m 26 GLN cc_start: 0.8074 (tt0) cc_final: 0.7167 (mt0) REVERT: m 41 ASP cc_start: 0.7976 (t70) cc_final: 0.7724 (t70) REVERT: m 63 LYS cc_start: 0.9058 (mttt) cc_final: 0.8799 (mttt) REVERT: m 71 GLN cc_start: 0.7624 (tp40) cc_final: 0.7338 (mm110) REVERT: m 99 GLU cc_start: 0.8225 (pp20) cc_final: 0.7726 (pp20) REVERT: m 108 ILE cc_start: 0.8893 (tp) cc_final: 0.8650 (tp) REVERT: m 112 LEU cc_start: 0.8807 (mt) cc_final: 0.8587 (mm) REVERT: m 115 GLU cc_start: 0.8605 (tp30) cc_final: 0.8235 (tp30) REVERT: m 119 ASN cc_start: 0.7500 (t0) cc_final: 0.5877 (t0) REVERT: m 121 PHE cc_start: 0.7397 (m-10) cc_final: 0.7110 (m-10) REVERT: m 123 LEU cc_start: 0.8412 (tp) cc_final: 0.8051 (tp) REVERT: m 164 ASN cc_start: 0.8497 (p0) cc_final: 0.8201 (t0) REVERT: m 168 ARG cc_start: 0.8058 (ttp-170) cc_final: 0.6915 (ttp80) REVERT: m 223 MET cc_start: 0.6598 (mmm) cc_final: 0.6198 (mmm) REVERT: m 238 ARG cc_start: 0.8527 (mtt180) cc_final: 0.7851 (mtm-85) REVERT: m 250 PHE cc_start: 0.7627 (p90) cc_final: 0.7421 (p90) REVERT: m 290 ARG cc_start: 0.8190 (ptt-90) cc_final: 0.7966 (ptt-90) REVERT: m 299 GLN cc_start: 0.8576 (tp-100) cc_final: 0.8097 (tp-100) REVERT: m 306 GLU cc_start: 0.7943 (pm20) cc_final: 0.7479 (pm20) REVERT: m 314 MET cc_start: 0.8085 (mmm) cc_final: 0.7647 (mmm) REVERT: m 333 ASP cc_start: 0.8333 (t70) cc_final: 0.7965 (t0) REVERT: m 341 TRP cc_start: 0.6929 (t60) cc_final: 0.6643 (t60) REVERT: m 359 ASN cc_start: 0.8400 (t0) cc_final: 0.8135 (m110) REVERT: m 360 LEU cc_start: 0.8926 (mt) cc_final: 0.8304 (pp) REVERT: m 361 GLN cc_start: 0.7694 (tp40) cc_final: 0.7480 (tm-30) REVERT: m 366 LYS cc_start: 0.8642 (ptmt) cc_final: 0.8320 (ptmt) REVERT: m 376 GLN cc_start: 0.8080 (tp-100) cc_final: 0.7878 (tp-100) REVERT: m 380 GLN cc_start: 0.8664 (tp-100) cc_final: 0.8334 (tp-100) REVERT: m 387 LEU cc_start: 0.8263 (tp) cc_final: 0.8001 (tp) REVERT: m 389 VAL cc_start: 0.8666 (m) cc_final: 0.7516 (p) REVERT: m 390 ASN cc_start: 0.8389 (t0) cc_final: 0.7949 (t0) REVERT: m 406 LYS cc_start: 0.8712 (mtpt) cc_final: 0.7801 (ttmm) REVERT: s 8 PHE cc_start: 0.6809 (p90) cc_final: 0.5760 (p90) REVERT: s 19 PHE cc_start: 0.7717 (m-80) cc_final: 0.7472 (m-80) REVERT: s 31 ILE cc_start: 0.8474 (tp) cc_final: 0.8124 (pt) REVERT: s 33 ARG cc_start: 0.8209 (mtt90) cc_final: 0.7772 (mtt180) REVERT: s 91 GLN cc_start: 0.8347 (tp40) cc_final: 0.7844 (tp40) REVERT: s 99 LYS cc_start: 0.8609 (mtmt) cc_final: 0.8206 (mtmt) REVERT: s 101 PHE cc_start: 0.7608 (m-80) cc_final: 0.7259 (m-10) REVERT: s 115 LYS cc_start: 0.8994 (mtmm) cc_final: 0.8663 (mtmm) REVERT: s 117 HIS cc_start: 0.8423 (m90) cc_final: 0.7824 (m90) REVERT: s 123 MET cc_start: 0.8459 (tpp) cc_final: 0.8198 (tpp) REVERT: s 133 ASN cc_start: 0.8067 (t0) cc_final: 0.7780 (t0) REVERT: a 71 LEU cc_start: 0.8023 (tp) cc_final: 0.7748 (tp) REVERT: a 171 ASP cc_start: 0.8682 (m-30) cc_final: 0.8329 (m-30) REVERT: c 17 GLU cc_start: 0.8484 (pm20) cc_final: 0.8237 (pm20) REVERT: c 22 MET cc_start: 0.7840 (ttp) cc_final: 0.7310 (ttp) REVERT: c 25 LEU cc_start: 0.8669 (mt) cc_final: 0.8191 (mt) REVERT: c 30 LYS cc_start: 0.8103 (mtmt) cc_final: 0.7847 (mtmt) REVERT: c 33 ILE cc_start: 0.9008 (mt) cc_final: 0.8767 (mt) REVERT: c 36 LYS cc_start: 0.8144 (tttp) cc_final: 0.7701 (tttp) REVERT: c 52 ASN cc_start: 0.7745 (m110) cc_final: 0.7513 (m110) REVERT: c 64 THR cc_start: 0.6875 (m) cc_final: 0.6618 (p) REVERT: c 82 PHE cc_start: 0.8397 (m-10) cc_final: 0.7980 (m-10) REVERT: c 83 GLN cc_start: 0.8372 (tp-100) cc_final: 0.8086 (tp40) REVERT: c 108 MET cc_start: 0.8568 (mtm) cc_final: 0.8054 (mtm) REVERT: c 110 MET cc_start: 0.8862 (mtm) cc_final: 0.8146 (mtm) REVERT: c 116 LEU cc_start: 0.8660 (mt) cc_final: 0.8400 (mt) REVERT: c 128 GLN cc_start: 0.7915 (mm-40) cc_final: 0.7637 (mt0) REVERT: c 167 TYR cc_start: 0.7936 (m-10) cc_final: 0.7400 (m-10) REVERT: c 171 ASP cc_start: 0.8066 (m-30) cc_final: 0.7641 (m-30) REVERT: c 175 ASN cc_start: 0.8348 (m-40) cc_final: 0.7984 (m-40) outliers start: 1 outliers final: 0 residues processed: 1369 average time/residue: 0.2246 time to fit residues: 482.2473 Evaluate side-chains 1281 residues out of total 3756 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1281 time to evaluate : 1.184 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 416 random chunks: chunk 341 optimal weight: 2.9990 chunk 294 optimal weight: 0.4980 chunk 309 optimal weight: 0.0970 chunk 330 optimal weight: 0.1980 chunk 43 optimal weight: 10.0000 chunk 156 optimal weight: 0.4980 chunk 136 optimal weight: 0.5980 chunk 302 optimal weight: 1.9990 chunk 135 optimal weight: 0.8980 chunk 62 optimal weight: 0.8980 chunk 349 optimal weight: 3.9990 overall best weight: 0.3778 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 44 ASN B 225 ASN ** B 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 363 GLN S 118 ASN ** A 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 214 ASN ** d 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 581 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 255 GLN ** b 297 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 419 GLN ** b 482 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 118 ASN ** a 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4216 r_free = 0.4216 target = 0.154434 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3784 r_free = 0.3784 target = 0.123223 restraints weight = 81375.069| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3849 r_free = 0.3849 target = 0.127941 restraints weight = 47315.186| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3893 r_free = 0.3893 target = 0.131208 restraints weight = 30602.155| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 41)----------------| | r_work = 0.3925 r_free = 0.3925 target = 0.133501 restraints weight = 21268.878| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 40)----------------| | r_work = 0.3947 r_free = 0.3947 target = 0.135169 restraints weight = 15759.535| |-----------------------------------------------------------------------------| r_work (final): 0.3932 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6957 moved from start: 0.2858 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 34336 Z= 0.125 Angle : 0.587 11.323 46482 Z= 0.306 Chirality : 0.043 0.234 5408 Planarity : 0.004 0.057 5858 Dihedral : 9.592 169.985 4596 Min Nonbonded Distance : 1.928 Molprobity Statistics. All-atom Clashscore : 12.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.48 % Favored : 97.52 % Rotamer: Outliers : 0.00 % Allowed : 1.62 % Favored : 98.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.05 (0.13), residues: 4194 helix: 1.05 (0.11), residues: 2286 sheet: -0.34 (0.25), residues: 432 loop : 0.74 (0.18), residues: 1476 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG b 218 TYR 0.021 0.002 TYR B 593 PHE 0.045 0.002 PHE d 174 TRP 0.023 0.002 TRP A 153 HIS 0.010 0.001 HIS S 67 Details of bonding type rmsd covalent geometry : bond 0.00269 (34336) covalent geometry : angle 0.58671 (46482) hydrogen bonds : bond 0.04067 ( 1955) hydrogen bonds : angle 4.96731 ( 5697) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1350 residues out of total 3756 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1350 time to evaluate : 1.031 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: symmetry clash revert: symmetry clash REVERT: D 19 GLN cc_start: 0.8909 (mt0) cc_final: 0.8580 (tm-30) REVERT: D 64 TYR cc_start: 0.7826 (t80) cc_final: 0.7584 (t80) REVERT: D 110 MET cc_start: 0.8021 (ptp) cc_final: 0.6624 (ttt) REVERT: D 116 ILE cc_start: 0.8240 (mp) cc_final: 0.8025 (mp) REVERT: D 138 PHE cc_start: 0.6849 (t80) cc_final: 0.6587 (t80) REVERT: D 152 MET cc_start: 0.8600 (ptt) cc_final: 0.7803 (ptt) REVERT: D 155 MET cc_start: 0.8240 (mtm) cc_final: 0.7620 (mtm) REVERT: D 157 HIS cc_start: 0.6702 (t-90) cc_final: 0.6286 (t-90) REVERT: D 170 MET cc_start: 0.6865 (mmm) cc_final: 0.6428 (mmm) REVERT: D 174 PHE cc_start: 0.8226 (m-10) cc_final: 0.7995 (m-80) REVERT: D 176 LYS cc_start: 0.8646 (mmmt) cc_final: 0.8288 (tppt) REVERT: D 177 TYR cc_start: 0.8027 (m-80) cc_final: 0.7456 (m-80) REVERT: D 185 PHE cc_start: 0.8633 (t80) cc_final: 0.8345 (t80) REVERT: D 214 ASN cc_start: 0.7567 (t0) cc_final: 0.7113 (t0) REVERT: D 221 LEU cc_start: 0.8616 (mt) cc_final: 0.8300 (mt) REVERT: D 304 CYS cc_start: 0.9013 (m) cc_final: 0.8753 (m) REVERT: D 306 GLN cc_start: 0.8807 (mm-40) cc_final: 0.8477 (mm-40) REVERT: D 307 LYS cc_start: 0.8585 (mmtt) cc_final: 0.8127 (mmtt) REVERT: D 320 LYS cc_start: 0.8986 (mtpt) cc_final: 0.8450 (mmtm) REVERT: D 327 MET cc_start: 0.7519 (tpp) cc_final: 0.6478 (tpp) REVERT: D 344 LEU cc_start: 0.8825 (tp) cc_final: 0.8606 (tp) REVERT: D 347 GLN cc_start: 0.9043 (tp-100) cc_final: 0.8704 (tp-100) REVERT: D 354 GLU cc_start: 0.8357 (pp20) cc_final: 0.8069 (pp20) REVERT: D 370 LYS cc_start: 0.9221 (mppt) cc_final: 0.8862 (mmtt) REVERT: D 371 LYS cc_start: 0.9157 (mttt) cc_final: 0.8475 (mmtm) REVERT: D 373 LEU cc_start: 0.9191 (tp) cc_final: 0.8741 (pp) REVERT: D 374 MET cc_start: 0.8868 (pmm) cc_final: 0.8424 (pmm) REVERT: D 377 VAL cc_start: 0.8947 (t) cc_final: 0.8498 (t) REVERT: D 378 LYS cc_start: 0.8994 (mttt) cc_final: 0.8612 (mttt) REVERT: D 392 TYR cc_start: 0.7958 (t80) cc_final: 0.7501 (t80) REVERT: D 394 ASP cc_start: 0.8485 (m-30) cc_final: 0.7537 (m-30) REVERT: D 395 GLU cc_start: 0.8100 (tp30) cc_final: 0.7170 (tp30) REVERT: D 399 LYS cc_start: 0.8529 (mmmt) cc_final: 0.7469 (mmmt) REVERT: D 417 TRP cc_start: 0.7856 (t60) cc_final: 0.7598 (t60) REVERT: D 421 ILE cc_start: 0.8869 (mt) cc_final: 0.8469 (mt) REVERT: D 432 ARG cc_start: 0.7556 (mtm180) cc_final: 0.7076 (mtm180) REVERT: D 435 HIS cc_start: 0.8494 (p-80) cc_final: 0.7842 (p-80) REVERT: D 441 MET cc_start: 0.9000 (mtp) cc_final: 0.8244 (mtp) REVERT: D 452 ARG cc_start: 0.7636 (mtt180) cc_final: 0.7355 (mmt90) REVERT: D 453 LYS cc_start: 0.8473 (tttt) cc_final: 0.7660 (tptp) REVERT: D 459 MET cc_start: 0.9042 (mtm) cc_final: 0.7772 (mtm) REVERT: D 488 ILE cc_start: 0.8647 (mm) cc_final: 0.8302 (pt) REVERT: D 495 HIS cc_start: 0.8265 (m-70) cc_final: 0.7798 (m-70) REVERT: D 501 HIS cc_start: 0.8384 (t70) cc_final: 0.7806 (t70) REVERT: D 506 MET cc_start: 0.7701 (mmp) cc_final: 0.7475 (mmp) REVERT: D 524 GLN cc_start: 0.8812 (tp40) cc_final: 0.8170 (tp-100) REVERT: D 536 GLN cc_start: 0.9080 (tm-30) cc_final: 0.8842 (pp30) REVERT: D 550 THR cc_start: 0.8298 (m) cc_final: 0.7779 (p) REVERT: B 42 LYS cc_start: 0.8401 (mptt) cc_final: 0.7710 (mmtm) REVERT: B 46 ASP cc_start: 0.8371 (m-30) cc_final: 0.7828 (m-30) REVERT: B 49 GLN cc_start: 0.8800 (mt0) cc_final: 0.8173 (mm110) REVERT: B 54 ASN cc_start: 0.8426 (m-40) cc_final: 0.7815 (t0) REVERT: B 63 MET cc_start: 0.8085 (mmm) cc_final: 0.7704 (mmm) REVERT: B 65 ARG cc_start: 0.8543 (mtt90) cc_final: 0.8271 (mtt180) REVERT: B 69 MET cc_start: 0.8006 (mtp) cc_final: 0.7369 (mtp) REVERT: B 72 LYS cc_start: 0.8608 (mttt) cc_final: 0.8247 (ttmm) REVERT: B 80 PHE cc_start: 0.8244 (t80) cc_final: 0.7729 (t80) REVERT: B 90 LYS cc_start: 0.8671 (mmtt) cc_final: 0.8334 (mmtm) REVERT: B 91 ASN cc_start: 0.8259 (m110) cc_final: 0.7859 (m110) REVERT: B 93 GLU cc_start: 0.8429 (pm20) cc_final: 0.8118 (pm20) REVERT: B 94 ILE cc_start: 0.8828 (mt) cc_final: 0.8471 (mm) REVERT: B 95 LYS cc_start: 0.8596 (mttt) cc_final: 0.7921 (mttt) REVERT: B 132 ARG cc_start: 0.8277 (mtm-85) cc_final: 0.7947 (ttp80) REVERT: B 137 ARG cc_start: 0.7895 (mtp180) cc_final: 0.7081 (ttm-80) REVERT: B 140 SER cc_start: 0.8542 (p) cc_final: 0.8327 (p) REVERT: B 141 SER cc_start: 0.9062 (t) cc_final: 0.8231 (p) REVERT: B 143 ARG cc_start: 0.7564 (mtm110) cc_final: 0.7276 (mtm110) REVERT: B 151 MET cc_start: 0.7983 (mtm) cc_final: 0.7517 (mtm) REVERT: B 169 ASN cc_start: 0.8404 (m110) cc_final: 0.8077 (m-40) REVERT: B 181 ASP cc_start: 0.7248 (t0) cc_final: 0.6825 (t0) REVERT: B 187 MET cc_start: 0.8474 (mpp) cc_final: 0.8164 (mpp) REVERT: B 190 GLU cc_start: 0.8623 (mm-30) cc_final: 0.8077 (mm-30) REVERT: B 192 ILE cc_start: 0.8895 (mt) cc_final: 0.8661 (mt) REVERT: B 222 ILE cc_start: 0.8791 (mp) cc_final: 0.8220 (tp) REVERT: B 231 ASN cc_start: 0.8801 (t0) cc_final: 0.8527 (t0) REVERT: B 237 GLU cc_start: 0.8189 (mm-30) cc_final: 0.7811 (mm-30) REVERT: B 247 MET cc_start: 0.7186 (tmm) cc_final: 0.6354 (tmm) REVERT: B 249 THR cc_start: 0.8886 (m) cc_final: 0.8641 (p) REVERT: B 255 GLN cc_start: 0.7905 (tm-30) cc_final: 0.7646 (tm-30) REVERT: B 293 MET cc_start: 0.6324 (ttm) cc_final: 0.5070 (ttm) REVERT: B 298 ARG cc_start: 0.8011 (tpm170) cc_final: 0.7133 (mmm160) REVERT: B 321 GLN cc_start: 0.8067 (tt0) cc_final: 0.7549 (tt0) REVERT: B 324 TRP cc_start: 0.8777 (t-100) cc_final: 0.8379 (t-100) REVERT: B 341 ARG cc_start: 0.8512 (ptm-80) cc_final: 0.8149 (ptm-80) REVERT: B 346 ASN cc_start: 0.7582 (p0) cc_final: 0.7041 (p0) REVERT: B 350 GLN cc_start: 0.7899 (mt0) cc_final: 0.7152 (mt0) REVERT: B 353 VAL cc_start: 0.7648 (t) cc_final: 0.7353 (m) REVERT: B 354 LEU cc_start: 0.8128 (mm) cc_final: 0.7730 (mm) REVERT: B 363 GLN cc_start: 0.7994 (mm110) cc_final: 0.7662 (mm-40) REVERT: B 369 GLU cc_start: 0.7843 (tm-30) cc_final: 0.7600 (tm-30) REVERT: B 384 MET cc_start: 0.8379 (pmm) cc_final: 0.8003 (pmm) REVERT: B 386 LYS cc_start: 0.8433 (mttt) cc_final: 0.7705 (mttt) REVERT: B 388 LEU cc_start: 0.8383 (mm) cc_final: 0.8056 (mm) REVERT: B 389 LYS cc_start: 0.8829 (mttt) cc_final: 0.8107 (mtpt) REVERT: B 391 GLU cc_start: 0.8526 (tp30) cc_final: 0.7987 (tp30) REVERT: B 392 ILE cc_start: 0.8675 (mt) cc_final: 0.8429 (mt) REVERT: B 396 LEU cc_start: 0.8447 (mt) cc_final: 0.8246 (mt) REVERT: B 407 ARG cc_start: 0.8624 (mtm-85) cc_final: 0.7899 (ptp-110) REVERT: B 410 GLN cc_start: 0.8571 (pt0) cc_final: 0.8338 (pt0) REVERT: B 417 ASP cc_start: 0.7613 (t0) cc_final: 0.7357 (t0) REVERT: B 434 ASN cc_start: 0.8462 (m-40) cc_final: 0.8213 (m-40) REVERT: B 444 ASN cc_start: 0.8454 (m-40) cc_final: 0.8114 (m-40) REVERT: B 467 LYS cc_start: 0.9008 (mttt) cc_final: 0.8499 (mttt) REVERT: B 471 MET cc_start: 0.8272 (tpp) cc_final: 0.7828 (tpp) REVERT: B 483 MET cc_start: 0.7705 (mmm) cc_final: 0.6643 (mmm) REVERT: B 485 LYS cc_start: 0.8576 (pttt) cc_final: 0.8302 (pttm) REVERT: B 486 LEU cc_start: 0.8399 (mt) cc_final: 0.8102 (mt) REVERT: B 521 MET cc_start: 0.8311 (mmp) cc_final: 0.7999 (mmp) REVERT: B 556 GLN cc_start: 0.9151 (mt0) cc_final: 0.8782 (mt0) REVERT: B 559 LEU cc_start: 0.9293 (mt) cc_final: 0.9055 (tp) REVERT: B 621 THR cc_start: 0.8258 (t) cc_final: 0.8034 (t) REVERT: B 626 LEU cc_start: 0.9008 (mt) cc_final: 0.8512 (mt) REVERT: B 629 LYS cc_start: 0.8611 (mttt) cc_final: 0.8118 (mttt) REVERT: B 638 ASN cc_start: 0.8517 (t0) cc_final: 0.8263 (t0) REVERT: B 647 SER cc_start: 0.8420 (m) cc_final: 0.8161 (p) REVERT: M 29 CYS cc_start: 0.8887 (m) cc_final: 0.7264 (t) REVERT: M 41 ASP cc_start: 0.8383 (t0) cc_final: 0.8142 (t0) REVERT: M 57 ILE cc_start: 0.8085 (mt) cc_final: 0.7810 (mm) REVERT: M 71 GLN cc_start: 0.7429 (tp40) cc_final: 0.7170 (mm110) REVERT: M 99 GLU cc_start: 0.8197 (pp20) cc_final: 0.7710 (pp20) REVERT: M 115 GLU cc_start: 0.8717 (tp30) cc_final: 0.8227 (tp30) REVERT: M 119 ASN cc_start: 0.7330 (t0) cc_final: 0.5643 (t0) REVERT: M 121 PHE cc_start: 0.7290 (m-10) cc_final: 0.6774 (m-10) REVERT: M 168 ARG cc_start: 0.8100 (ttp-170) cc_final: 0.6945 (ttp-170) REVERT: M 222 PHE cc_start: 0.8379 (m-80) cc_final: 0.7785 (m-80) REVERT: M 238 ARG cc_start: 0.8350 (mtt180) cc_final: 0.7773 (mtm-85) REVERT: M 275 TYR cc_start: 0.8303 (p90) cc_final: 0.8093 (p90) REVERT: M 290 ARG cc_start: 0.8103 (ptt-90) cc_final: 0.7711 (ptt-90) REVERT: M 308 ILE cc_start: 0.8683 (mt) cc_final: 0.8246 (mm) REVERT: M 314 MET cc_start: 0.8093 (mmm) cc_final: 0.7600 (mmm) REVERT: M 323 LEU cc_start: 0.7877 (mp) cc_final: 0.7663 (mp) REVERT: M 330 TYR cc_start: 0.7116 (t80) cc_final: 0.6606 (t80) REVERT: M 341 TRP cc_start: 0.6747 (t60) cc_final: 0.6400 (t60) REVERT: M 360 LEU cc_start: 0.8712 (mt) cc_final: 0.8058 (pp) REVERT: M 376 GLN cc_start: 0.7879 (tp40) cc_final: 0.7676 (tp40) REVERT: M 378 LYS cc_start: 0.8758 (tmmt) cc_final: 0.7604 (tttm) REVERT: M 387 LEU cc_start: 0.8257 (tp) cc_final: 0.7617 (tp) REVERT: M 389 VAL cc_start: 0.8802 (m) cc_final: 0.8122 (p) REVERT: M 390 ASN cc_start: 0.8301 (t0) cc_final: 0.8059 (t0) REVERT: S 8 PHE cc_start: 0.6988 (p90) cc_final: 0.5833 (p90) REVERT: S 17 SER cc_start: 0.8286 (m) cc_final: 0.8039 (p) REVERT: S 18 LYS cc_start: 0.8351 (tttp) cc_final: 0.7741 (tttp) REVERT: S 19 PHE cc_start: 0.7484 (m-80) cc_final: 0.6778 (m-80) REVERT: S 50 LEU cc_start: 0.8539 (tp) cc_final: 0.8139 (tt) REVERT: S 51 GLU cc_start: 0.8098 (pm20) cc_final: 0.7431 (pm20) REVERT: S 75 PHE cc_start: 0.7637 (m-80) cc_final: 0.7350 (m-80) REVERT: S 101 PHE cc_start: 0.6872 (m-80) cc_final: 0.6545 (m-10) REVERT: S 113 VAL cc_start: 0.8940 (p) cc_final: 0.8030 (p) REVERT: S 115 LYS cc_start: 0.8940 (mtmm) cc_final: 0.8582 (mtmm) REVERT: S 117 HIS cc_start: 0.8300 (m90) cc_final: 0.7564 (m90) REVERT: S 123 MET cc_start: 0.8340 (tpp) cc_final: 0.8105 (tpp) REVERT: S 133 ASN cc_start: 0.7993 (t0) cc_final: 0.7700 (t0) REVERT: C 17 GLU cc_start: 0.8272 (pm20) cc_final: 0.7931 (pm20) REVERT: C 18 MET cc_start: 0.6933 (mmp) cc_final: 0.6519 (mmp) REVERT: C 19 ARG cc_start: 0.7394 (mtm180) cc_final: 0.7087 (mtm180) REVERT: C 22 MET cc_start: 0.7596 (ttp) cc_final: 0.6997 (ttp) REVERT: C 30 LYS cc_start: 0.7973 (mtmt) cc_final: 0.7742 (mtmt) REVERT: C 33 ILE cc_start: 0.8853 (mt) cc_final: 0.8551 (mt) REVERT: C 52 ASN cc_start: 0.7346 (m110) cc_final: 0.7001 (m110) REVERT: C 82 PHE cc_start: 0.8246 (m-10) cc_final: 0.7896 (m-10) REVERT: C 84 ASN cc_start: 0.8376 (m110) cc_final: 0.7956 (m-40) REVERT: C 107 LEU cc_start: 0.8280 (tp) cc_final: 0.7898 (tp) REVERT: C 108 MET cc_start: 0.8538 (mtm) cc_final: 0.8056 (mtm) REVERT: C 110 MET cc_start: 0.8789 (mtm) cc_final: 0.8221 (mtm) REVERT: C 116 LEU cc_start: 0.8620 (mt) cc_final: 0.8341 (mt) REVERT: C 128 GLN cc_start: 0.8300 (mm-40) cc_final: 0.8020 (mt0) REVERT: C 130 LEU cc_start: 0.7667 (mt) cc_final: 0.7378 (mt) REVERT: C 166 LEU cc_start: 0.9044 (mt) cc_final: 0.8828 (mt) REVERT: C 167 TYR cc_start: 0.7889 (m-10) cc_final: 0.7387 (m-10) REVERT: C 171 ASP cc_start: 0.8023 (m-30) cc_final: 0.7806 (m-30) REVERT: d 19 GLN cc_start: 0.8876 (mt0) cc_final: 0.8513 (tm-30) REVERT: d 22 VAL cc_start: 0.8733 (m) cc_final: 0.8511 (m) REVERT: d 25 ILE cc_start: 0.8188 (pt) cc_final: 0.7939 (pt) REVERT: d 64 TYR cc_start: 0.8191 (t80) cc_final: 0.7699 (t80) REVERT: d 110 MET cc_start: 0.8040 (ptp) cc_final: 0.7094 (ttt) REVERT: d 116 ILE cc_start: 0.8153 (mp) cc_final: 0.7871 (mp) REVERT: d 152 MET cc_start: 0.8508 (ptt) cc_final: 0.7724 (ptt) REVERT: d 155 MET cc_start: 0.8100 (mtm) cc_final: 0.7788 (mtm) REVERT: d 157 HIS cc_start: 0.6595 (t-90) cc_final: 0.5992 (t-90) REVERT: d 159 LYS cc_start: 0.8244 (mmtt) cc_final: 0.7780 (tptt) REVERT: d 161 TYR cc_start: 0.7647 (m-10) cc_final: 0.7176 (m-10) REVERT: d 164 LYS cc_start: 0.8235 (ptpt) cc_final: 0.7388 (mtmm) REVERT: d 170 MET cc_start: 0.7219 (mmt) cc_final: 0.6883 (mmt) REVERT: d 174 PHE cc_start: 0.7957 (m-80) cc_final: 0.7651 (m-80) REVERT: d 177 TYR cc_start: 0.7641 (m-80) cc_final: 0.7335 (m-80) REVERT: d 185 PHE cc_start: 0.8732 (t80) cc_final: 0.8367 (t80) REVERT: d 218 TYR cc_start: 0.6659 (p90) cc_final: 0.6370 (p90) REVERT: d 226 PHE cc_start: 0.8447 (t80) cc_final: 0.8225 (t80) REVERT: d 281 ASN cc_start: 0.8711 (p0) cc_final: 0.8506 (p0) REVERT: d 300 SER cc_start: 0.8918 (m) cc_final: 0.8655 (p) REVERT: d 303 LEU cc_start: 0.9051 (tp) cc_final: 0.8521 (tp) REVERT: d 304 CYS cc_start: 0.8977 (m) cc_final: 0.8673 (m) REVERT: d 306 GLN cc_start: 0.9154 (mm-40) cc_final: 0.8692 (mm-40) REVERT: d 307 LYS cc_start: 0.8763 (mmtt) cc_final: 0.8220 (mmtt) REVERT: d 325 LEU cc_start: 0.9022 (tp) cc_final: 0.8725 (mm) REVERT: d 327 MET cc_start: 0.7640 (tpp) cc_final: 0.6696 (tpp) REVERT: d 341 HIS cc_start: 0.8571 (m90) cc_final: 0.8301 (m90) REVERT: d 344 LEU cc_start: 0.8925 (tp) cc_final: 0.8717 (tp) REVERT: d 347 GLN cc_start: 0.9007 (tp-100) cc_final: 0.8801 (tp40) REVERT: d 354 GLU cc_start: 0.8500 (pp20) cc_final: 0.8226 (pp20) REVERT: d 370 LYS cc_start: 0.8927 (mptt) cc_final: 0.8620 (mmtt) REVERT: d 374 MET cc_start: 0.9028 (pmm) cc_final: 0.8412 (pmm) REVERT: d 375 GLU cc_start: 0.9000 (pm20) cc_final: 0.8306 (pm20) REVERT: d 376 ILE cc_start: 0.9126 (mt) cc_final: 0.8869 (mt) REVERT: d 378 LYS cc_start: 0.8966 (mttt) cc_final: 0.8635 (mttt) REVERT: d 381 MET cc_start: 0.8297 (mtp) cc_final: 0.8057 (mtp) REVERT: d 392 TYR cc_start: 0.7885 (t80) cc_final: 0.7492 (t80) REVERT: d 393 ARG cc_start: 0.8800 (mtt180) cc_final: 0.8143 (mtt90) REVERT: d 394 ASP cc_start: 0.8744 (t70) cc_final: 0.7861 (t70) REVERT: d 396 LEU cc_start: 0.8955 (mt) cc_final: 0.8396 (mt) REVERT: d 398 THR cc_start: 0.8936 (m) cc_final: 0.8466 (p) REVERT: d 425 LEU cc_start: 0.8892 (mt) cc_final: 0.8687 (mt) REVERT: d 432 ARG cc_start: 0.7736 (ptt180) cc_final: 0.7017 (ptt180) REVERT: d 435 HIS cc_start: 0.8325 (p-80) cc_final: 0.7820 (p-80) REVERT: d 441 MET cc_start: 0.8892 (mtp) cc_final: 0.8393 (mtp) REVERT: d 451 ILE cc_start: 0.8749 (tp) cc_final: 0.8540 (tp) REVERT: d 453 LYS cc_start: 0.8588 (tttt) cc_final: 0.7707 (tptp) REVERT: d 458 GLN cc_start: 0.8517 (mm-40) cc_final: 0.7973 (mm-40) REVERT: d 459 MET cc_start: 0.8999 (mtm) cc_final: 0.7850 (mtm) REVERT: d 488 ILE cc_start: 0.8559 (mm) cc_final: 0.7950 (pt) REVERT: d 501 HIS cc_start: 0.8382 (t70) cc_final: 0.7861 (t70) REVERT: d 506 MET cc_start: 0.7822 (mmp) cc_final: 0.7508 (mmp) REVERT: d 518 ILE cc_start: 0.8271 (mm) cc_final: 0.7893 (mp) REVERT: d 524 GLN cc_start: 0.8699 (tp40) cc_final: 0.7972 (tp-100) REVERT: d 550 THR cc_start: 0.8897 (m) cc_final: 0.8585 (p) REVERT: b 40 ASP cc_start: 0.8460 (p0) cc_final: 0.8094 (p0) REVERT: b 42 LYS cc_start: 0.8280 (mptt) cc_final: 0.7653 (mmtm) REVERT: b 43 LYS cc_start: 0.8886 (mtmt) cc_final: 0.8241 (mttp) REVERT: b 46 ASP cc_start: 0.8168 (m-30) cc_final: 0.7566 (m-30) REVERT: b 51 LEU cc_start: 0.9037 (mt) cc_final: 0.8777 (pp) REVERT: b 54 ASN cc_start: 0.8370 (m-40) cc_final: 0.7675 (t0) REVERT: b 55 LYS cc_start: 0.8200 (mttt) cc_final: 0.7627 (ttmm) REVERT: b 59 LYS cc_start: 0.8562 (mttm) cc_final: 0.8340 (mttm) REVERT: b 65 ARG cc_start: 0.8688 (mtt90) cc_final: 0.8414 (mtt90) REVERT: b 69 MET cc_start: 0.8242 (mtp) cc_final: 0.7515 (mtp) REVERT: b 72 LYS cc_start: 0.8807 (mttt) cc_final: 0.8509 (mtpp) REVERT: b 80 PHE cc_start: 0.8309 (t80) cc_final: 0.8007 (t80) REVERT: b 90 LYS cc_start: 0.8536 (mmtt) cc_final: 0.8124 (mmtm) REVERT: b 91 ASN cc_start: 0.8357 (m110) cc_final: 0.7882 (m-40) REVERT: b 95 LYS cc_start: 0.8535 (mttt) cc_final: 0.7831 (mttt) REVERT: b 96 LYS cc_start: 0.8950 (mmtm) cc_final: 0.8234 (mmmm) REVERT: b 132 ARG cc_start: 0.8227 (mtm-85) cc_final: 0.7724 (ttp80) REVERT: b 137 ARG cc_start: 0.8084 (mtp180) cc_final: 0.7845 (mtp85) REVERT: b 141 SER cc_start: 0.9090 (t) cc_final: 0.8588 (p) REVERT: b 143 ARG cc_start: 0.7583 (mtm180) cc_final: 0.7223 (mtp-110) REVERT: b 151 MET cc_start: 0.7847 (mtm) cc_final: 0.7417 (mtm) REVERT: b 166 VAL cc_start: 0.9038 (t) cc_final: 0.8426 (t) REVERT: b 169 ASN cc_start: 0.8490 (m-40) cc_final: 0.8232 (m-40) REVERT: b 174 ILE cc_start: 0.8644 (mt) cc_final: 0.8414 (mt) REVERT: b 175 GLN cc_start: 0.8387 (tm-30) cc_final: 0.7974 (tm-30) REVERT: b 176 LYS cc_start: 0.8984 (mttt) cc_final: 0.8696 (mtpp) REVERT: b 183 GLU cc_start: 0.8587 (mp0) cc_final: 0.8234 (mp0) REVERT: b 190 GLU cc_start: 0.8486 (mm-30) cc_final: 0.8052 (mm-30) REVERT: b 192 ILE cc_start: 0.8918 (mt) cc_final: 0.8644 (mt) REVERT: b 222 ILE cc_start: 0.8875 (mp) cc_final: 0.8667 (mt) REVERT: b 231 ASN cc_start: 0.8965 (t0) cc_final: 0.8669 (t0) REVERT: b 237 GLU cc_start: 0.8069 (mm-30) cc_final: 0.7706 (mm-30) REVERT: b 239 TRP cc_start: 0.7761 (m100) cc_final: 0.7174 (m100) REVERT: b 244 ILE cc_start: 0.8688 (mt) cc_final: 0.7863 (tp) REVERT: b 247 MET cc_start: 0.7141 (tmm) cc_final: 0.6405 (tmm) REVERT: b 249 THR cc_start: 0.8601 (m) cc_final: 0.8247 (p) REVERT: b 250 ARG cc_start: 0.7557 (ttp-110) cc_final: 0.7210 (ttp80) REVERT: b 293 MET cc_start: 0.5787 (ttm) cc_final: 0.5023 (ttm) REVERT: b 294 ASP cc_start: 0.8419 (t0) cc_final: 0.7985 (t0) REVERT: b 296 ASP cc_start: 0.7807 (m-30) cc_final: 0.7558 (m-30) REVERT: b 298 ARG cc_start: 0.7687 (tpp-160) cc_final: 0.7226 (mmm160) REVERT: b 302 ARG cc_start: 0.8283 (ptp-110) cc_final: 0.7812 (ptp90) REVERT: b 317 MET cc_start: 0.8598 (tpt) cc_final: 0.8052 (tpt) REVERT: b 321 GLN cc_start: 0.8270 (tt0) cc_final: 0.7528 (tp40) REVERT: b 325 HIS cc_start: 0.8281 (m-70) cc_final: 0.8006 (m90) REVERT: b 334 ILE cc_start: 0.8938 (tp) cc_final: 0.8314 (tp) REVERT: b 337 LYS cc_start: 0.8905 (mptt) cc_final: 0.8430 (mptt) REVERT: b 341 ARG cc_start: 0.8513 (ptm-80) cc_final: 0.8134 (ptm-80) REVERT: b 354 LEU cc_start: 0.8307 (mm) cc_final: 0.7910 (mm) REVERT: b 357 ILE cc_start: 0.8485 (mt) cc_final: 0.8155 (tp) REVERT: b 369 GLU cc_start: 0.7756 (tm-30) cc_final: 0.7511 (tm-30) REVERT: b 373 LYS cc_start: 0.8739 (mttt) cc_final: 0.8406 (mmmt) REVERT: b 376 TYR cc_start: 0.7826 (m-10) cc_final: 0.7538 (m-10) REVERT: b 384 MET cc_start: 0.8288 (pmm) cc_final: 0.7993 (pmm) REVERT: b 386 LYS cc_start: 0.8487 (mttt) cc_final: 0.7832 (mttt) REVERT: b 389 LYS cc_start: 0.8947 (mttt) cc_final: 0.8647 (mttt) REVERT: b 390 LEU cc_start: 0.8593 (tp) cc_final: 0.8235 (tp) REVERT: b 391 GLU cc_start: 0.8420 (tp30) cc_final: 0.7747 (tp30) REVERT: b 398 ASN cc_start: 0.8776 (p0) cc_final: 0.8564 (p0) REVERT: b 417 ASP cc_start: 0.7851 (t70) cc_final: 0.7590 (t0) REVERT: b 426 GLN cc_start: 0.9096 (mt0) cc_final: 0.8331 (mm110) REVERT: b 434 ASN cc_start: 0.8485 (m-40) cc_final: 0.8284 (m-40) REVERT: b 444 ASN cc_start: 0.8548 (m-40) cc_final: 0.8231 (m-40) REVERT: b 467 LYS cc_start: 0.9166 (mttt) cc_final: 0.8540 (mttt) REVERT: b 471 MET cc_start: 0.8340 (tpp) cc_final: 0.7712 (tpp) REVERT: b 482 HIS cc_start: 0.8288 (m90) cc_final: 0.8056 (m90) REVERT: b 483 MET cc_start: 0.8189 (mmm) cc_final: 0.7191 (mmm) REVERT: b 485 LYS cc_start: 0.8681 (pttt) cc_final: 0.8419 (pttm) REVERT: b 486 LEU cc_start: 0.8581 (mt) cc_final: 0.8317 (mt) REVERT: b 505 GLU cc_start: 0.8249 (tm-30) cc_final: 0.7829 (tm-30) REVERT: b 552 LYS cc_start: 0.9113 (tttp) cc_final: 0.8792 (tptp) REVERT: b 559 LEU cc_start: 0.9146 (mt) cc_final: 0.8848 (tp) REVERT: b 567 ASN cc_start: 0.8341 (t0) cc_final: 0.8134 (t0) REVERT: b 593 TYR cc_start: 0.8256 (m-80) cc_final: 0.8045 (m-80) REVERT: b 626 LEU cc_start: 0.8959 (mt) cc_final: 0.8714 (mt) REVERT: b 629 LYS cc_start: 0.8595 (mttt) cc_final: 0.8067 (mttt) REVERT: b 636 LEU cc_start: 0.8173 (tp) cc_final: 0.7697 (tp) REVERT: b 638 ASN cc_start: 0.8717 (t0) cc_final: 0.8357 (t0) REVERT: b 647 SER cc_start: 0.8479 (m) cc_final: 0.8161 (p) REVERT: m 24 VAL cc_start: 0.8924 (t) cc_final: 0.8708 (m) REVERT: m 26 GLN cc_start: 0.7942 (tt0) cc_final: 0.7110 (mt0) REVERT: m 41 ASP cc_start: 0.8014 (t70) cc_final: 0.7720 (t70) REVERT: m 71 GLN cc_start: 0.7577 (tp40) cc_final: 0.7341 (mm110) REVERT: m 99 GLU cc_start: 0.8232 (pp20) cc_final: 0.7696 (pp20) REVERT: m 108 ILE cc_start: 0.8851 (tp) cc_final: 0.8602 (tp) REVERT: m 112 LEU cc_start: 0.8650 (mt) cc_final: 0.8437 (mm) REVERT: m 115 GLU cc_start: 0.8617 (tp30) cc_final: 0.8280 (tp30) REVERT: m 119 ASN cc_start: 0.7389 (t0) cc_final: 0.5349 (t0) REVERT: m 121 PHE cc_start: 0.7233 (m-10) cc_final: 0.6850 (m-10) REVERT: m 123 LEU cc_start: 0.8282 (tp) cc_final: 0.8031 (tp) REVERT: m 164 ASN cc_start: 0.8440 (p0) cc_final: 0.8173 (t0) REVERT: m 168 ARG cc_start: 0.8064 (ttp-170) cc_final: 0.6966 (ttp80) REVERT: m 223 MET cc_start: 0.6468 (mmm) cc_final: 0.6163 (mmm) REVERT: m 229 ASP cc_start: 0.7886 (p0) cc_final: 0.7684 (p0) REVERT: m 238 ARG cc_start: 0.8305 (mtt180) cc_final: 0.7634 (mtm-85) REVERT: m 240 LYS cc_start: 0.8146 (mptt) cc_final: 0.7813 (mptt) REVERT: m 257 PHE cc_start: 0.7592 (t80) cc_final: 0.7360 (t80) REVERT: m 290 ARG cc_start: 0.8168 (ptt-90) cc_final: 0.7676 (ptt-90) REVERT: m 299 GLN cc_start: 0.8424 (tp-100) cc_final: 0.8200 (tp-100) REVERT: m 308 ILE cc_start: 0.8711 (mt) cc_final: 0.8260 (mm) REVERT: m 314 MET cc_start: 0.8136 (mmm) cc_final: 0.7661 (mmm) REVERT: m 330 TYR cc_start: 0.7100 (t80) cc_final: 0.6869 (t80) REVERT: m 333 ASP cc_start: 0.8254 (t70) cc_final: 0.7877 (t0) REVERT: m 341 TRP cc_start: 0.6829 (t60) cc_final: 0.6440 (t60) REVERT: m 360 LEU cc_start: 0.8880 (mt) cc_final: 0.8288 (pp) REVERT: m 361 GLN cc_start: 0.7559 (tp40) cc_final: 0.7140 (tm-30) REVERT: m 366 LYS cc_start: 0.8445 (ptmt) cc_final: 0.8152 (ptmt) REVERT: m 380 GLN cc_start: 0.8643 (tp-100) cc_final: 0.8234 (tp40) REVERT: m 387 LEU cc_start: 0.8289 (tp) cc_final: 0.7952 (tp) REVERT: m 389 VAL cc_start: 0.8543 (m) cc_final: 0.7289 (p) REVERT: m 390 ASN cc_start: 0.8234 (t0) cc_final: 0.7855 (t0) REVERT: m 406 LYS cc_start: 0.8474 (mtpt) cc_final: 0.7542 (ttmm) REVERT: s 8 PHE cc_start: 0.6720 (p90) cc_final: 0.5616 (p90) REVERT: s 19 PHE cc_start: 0.7564 (m-80) cc_final: 0.7292 (m-80) REVERT: s 31 ILE cc_start: 0.8454 (tp) cc_final: 0.8079 (pt) REVERT: s 33 ARG cc_start: 0.8177 (mtt90) cc_final: 0.7726 (mtt180) REVERT: s 82 SER cc_start: 0.7844 (p) cc_final: 0.7618 (p) REVERT: s 91 GLN cc_start: 0.8297 (tp40) cc_final: 0.7745 (tp40) REVERT: s 99 LYS cc_start: 0.8645 (mtmt) cc_final: 0.8349 (mtmt) REVERT: s 101 PHE cc_start: 0.7422 (m-80) cc_final: 0.7043 (m-10) REVERT: s 115 LYS cc_start: 0.8969 (mtmm) cc_final: 0.8669 (mtmm) REVERT: s 117 HIS cc_start: 0.8369 (m90) cc_final: 0.7784 (m90) REVERT: s 133 ASN cc_start: 0.7985 (t0) cc_final: 0.7701 (t0) REVERT: a 26 ASP cc_start: 0.4981 (p0) cc_final: 0.4543 (p0) REVERT: a 71 LEU cc_start: 0.7896 (tp) cc_final: 0.7619 (tp) REVERT: a 171 ASP cc_start: 0.8648 (m-30) cc_final: 0.8331 (m-30) REVERT: c 22 MET cc_start: 0.7714 (ttp) cc_final: 0.7147 (ttp) REVERT: c 25 LEU cc_start: 0.8643 (mt) cc_final: 0.8170 (mt) REVERT: c 30 LYS cc_start: 0.8074 (mtmt) cc_final: 0.7817 (mtmt) REVERT: c 33 ILE cc_start: 0.8887 (mt) cc_final: 0.8604 (mt) REVERT: c 36 LYS cc_start: 0.8069 (tttp) cc_final: 0.7641 (tttp) REVERT: c 52 ASN cc_start: 0.7501 (m110) cc_final: 0.6933 (m110) REVERT: c 82 PHE cc_start: 0.8324 (m-10) cc_final: 0.7853 (m-10) REVERT: c 83 GLN cc_start: 0.8324 (tp-100) cc_final: 0.7987 (tp40) REVERT: c 84 ASN cc_start: 0.8672 (m-40) cc_final: 0.8334 (m110) REVERT: c 108 MET cc_start: 0.8530 (mtm) cc_final: 0.7988 (mtm) REVERT: c 110 MET cc_start: 0.8833 (mtm) cc_final: 0.8072 (mtm) REVERT: c 116 LEU cc_start: 0.8624 (mt) cc_final: 0.8350 (mt) REVERT: c 167 TYR cc_start: 0.7824 (m-10) cc_final: 0.7224 (m-10) REVERT: c 171 ASP cc_start: 0.7914 (m-30) cc_final: 0.7503 (m-30) REVERT: c 175 ASN cc_start: 0.8060 (m-40) cc_final: 0.7612 (m-40) outliers start: 0 outliers final: 0 residues processed: 1350 average time/residue: 0.2380 time to fit residues: 502.4872 Evaluate side-chains 1253 residues out of total 3756 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1253 time to evaluate : 1.340 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 416 random chunks: chunk 71 optimal weight: 0.0970 chunk 103 optimal weight: 0.5980 chunk 170 optimal weight: 0.6980 chunk 344 optimal weight: 3.9990 chunk 32 optimal weight: 1.9990 chunk 222 optimal weight: 5.9990 chunk 291 optimal weight: 0.6980 chunk 54 optimal weight: 0.8980 chunk 6 optimal weight: 0.6980 chunk 372 optimal weight: 6.9990 chunk 155 optimal weight: 0.9990 overall best weight: 0.5578 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 66 GLN D 78 ASN ** D 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 44 ASN B 225 ASN B 419 GLN M 26 GLN M 36 GLN S 140 GLN ** A 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 78 ASN ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 268 HIS ** d 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 581 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 169 ASN b 184 GLN b 297 HIS b 321 GLN ** b 482 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 36 GLN m 177 ASN s 118 ASN ** a 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4217 r_free = 0.4217 target = 0.154327 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3778 r_free = 0.3778 target = 0.122703 restraints weight = 81649.819| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3844 r_free = 0.3844 target = 0.127489 restraints weight = 46961.360| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3889 r_free = 0.3889 target = 0.130876 restraints weight = 30208.986| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3921 r_free = 0.3921 target = 0.133240 restraints weight = 20883.063| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3944 r_free = 0.3944 target = 0.134897 restraints weight = 15452.266| |-----------------------------------------------------------------------------| r_work (final): 0.3919 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6963 moved from start: 0.3082 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 34336 Z= 0.132 Angle : 0.600 11.535 46482 Z= 0.314 Chirality : 0.044 0.205 5408 Planarity : 0.004 0.076 5858 Dihedral : 9.392 170.784 4596 Min Nonbonded Distance : 1.868 Molprobity Statistics. All-atom Clashscore : 13.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.84 % Favored : 97.16 % Rotamer: Outliers : 0.03 % Allowed : 0.83 % Favored : 99.15 % 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 are not related in a simple way. whole: 1.08 (0.13), residues: 4194 helix: 1.08 (0.11), residues: 2288 sheet: -0.32 (0.25), residues: 406 loop : 0.73 (0.18), residues: 1500 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG a 99 TYR 0.035 0.002 TYR D 171 PHE 0.043 0.002 PHE d 225 TRP 0.012 0.001 TRP A 78 HIS 0.008 0.001 HIS d 268 Details of bonding type rmsd covalent geometry : bond 0.00281 (34336) covalent geometry : angle 0.59960 (46482) hydrogen bonds : bond 0.04064 ( 1955) hydrogen bonds : angle 4.94113 ( 5697) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1353 residues out of total 3756 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1352 time to evaluate : 1.320 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: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 19 GLN cc_start: 0.8926 (mt0) cc_final: 0.8557 (tm-30) REVERT: D 64 TYR cc_start: 0.7945 (t80) cc_final: 0.7650 (t80) REVERT: D 110 MET cc_start: 0.8019 (ptp) cc_final: 0.6665 (ttt) REVERT: D 138 PHE cc_start: 0.6609 (t80) cc_final: 0.6330 (t80) REVERT: D 152 MET cc_start: 0.8606 (ptt) cc_final: 0.7846 (ptt) REVERT: D 155 MET cc_start: 0.8319 (mtm) cc_final: 0.7724 (mtm) REVERT: D 157 HIS cc_start: 0.6768 (t-90) cc_final: 0.6367 (t-90) REVERT: D 170 MET cc_start: 0.6822 (mmm) cc_final: 0.6327 (mmm) REVERT: D 174 PHE cc_start: 0.8198 (m-10) cc_final: 0.7993 (m-80) REVERT: D 176 LYS cc_start: 0.8640 (mmmt) cc_final: 0.8240 (tppt) REVERT: D 177 TYR cc_start: 0.8096 (m-80) cc_final: 0.7485 (m-80) REVERT: D 185 PHE cc_start: 0.8711 (t80) cc_final: 0.8428 (t80) REVERT: D 214 ASN cc_start: 0.7656 (t0) cc_final: 0.7207 (t0) REVERT: D 218 TYR cc_start: 0.6824 (p90) cc_final: 0.6546 (p90) REVERT: D 221 LEU cc_start: 0.8621 (mt) cc_final: 0.8363 (mt) REVERT: D 302 GLN cc_start: 0.8799 (tt0) cc_final: 0.8596 (tt0) REVERT: D 304 CYS cc_start: 0.9038 (m) cc_final: 0.8788 (m) REVERT: D 306 GLN cc_start: 0.8822 (mm-40) cc_final: 0.8505 (mm-40) REVERT: D 307 LYS cc_start: 0.8602 (mmtt) cc_final: 0.8161 (mmtt) REVERT: D 318 ASN cc_start: 0.8413 (m110) cc_final: 0.7498 (m110) REVERT: D 320 LYS cc_start: 0.8975 (mtpt) cc_final: 0.8446 (mmtm) REVERT: D 327 MET cc_start: 0.7453 (tpp) cc_final: 0.6388 (tpp) REVERT: D 344 LEU cc_start: 0.8822 (tp) cc_final: 0.8606 (tp) REVERT: D 347 GLN cc_start: 0.9053 (tp-100) cc_final: 0.8677 (tp-100) REVERT: D 354 GLU cc_start: 0.8438 (pp20) cc_final: 0.7932 (pp20) REVERT: D 370 LYS cc_start: 0.9232 (mppt) cc_final: 0.8907 (mmtt) REVERT: D 371 LYS cc_start: 0.9152 (mttt) cc_final: 0.8437 (mmtm) REVERT: D 373 LEU cc_start: 0.9209 (tp) cc_final: 0.8751 (pp) REVERT: D 374 MET cc_start: 0.8912 (pmm) cc_final: 0.8470 (pmm) REVERT: D 378 LYS cc_start: 0.8989 (mttt) cc_final: 0.8639 (mttt) REVERT: D 381 MET cc_start: 0.8240 (mtm) cc_final: 0.8022 (mtm) REVERT: D 392 TYR cc_start: 0.8070 (t80) cc_final: 0.7692 (t80) REVERT: D 394 ASP cc_start: 0.8502 (m-30) cc_final: 0.7657 (m-30) REVERT: D 395 GLU cc_start: 0.8135 (tp30) cc_final: 0.7340 (tp30) REVERT: D 398 THR cc_start: 0.8897 (m) cc_final: 0.8386 (p) REVERT: D 417 TRP cc_start: 0.7981 (t60) cc_final: 0.7645 (t60) REVERT: D 421 ILE cc_start: 0.8833 (mt) cc_final: 0.8478 (mt) REVERT: D 432 ARG cc_start: 0.7599 (mtm180) cc_final: 0.7094 (mtm180) REVERT: D 435 HIS cc_start: 0.8267 (p-80) cc_final: 0.7595 (p-80) REVERT: D 437 ILE cc_start: 0.8635 (mt) cc_final: 0.8193 (mt) REVERT: D 441 MET cc_start: 0.8993 (mtp) cc_final: 0.8288 (mtp) REVERT: D 453 LYS cc_start: 0.8523 (tttt) cc_final: 0.7698 (tptp) REVERT: D 459 MET cc_start: 0.9016 (mtm) cc_final: 0.7873 (mtm) REVERT: D 488 ILE cc_start: 0.8654 (mm) cc_final: 0.8281 (pt) REVERT: D 495 HIS cc_start: 0.8281 (m-70) cc_final: 0.7788 (m-70) REVERT: D 501 HIS cc_start: 0.8388 (t70) cc_final: 0.7821 (t70) REVERT: D 524 GLN cc_start: 0.8847 (tp40) cc_final: 0.8175 (tp-100) REVERT: D 550 THR cc_start: 0.8286 (m) cc_final: 0.8028 (p) REVERT: D 571 ARG cc_start: 0.8315 (ptp90) cc_final: 0.8041 (ptp90) REVERT: B 42 LYS cc_start: 0.8444 (mptt) cc_final: 0.7691 (mmtm) REVERT: B 46 ASP cc_start: 0.8415 (m-30) cc_final: 0.7857 (m-30) REVERT: B 49 GLN cc_start: 0.8795 (mt0) cc_final: 0.8188 (mm110) REVERT: B 54 ASN cc_start: 0.8425 (m-40) cc_final: 0.7803 (t0) REVERT: B 63 MET cc_start: 0.8146 (mmm) cc_final: 0.7803 (mmm) REVERT: B 65 ARG cc_start: 0.8569 (mtt90) cc_final: 0.8001 (ttm170) REVERT: B 69 MET cc_start: 0.8007 (mtp) cc_final: 0.7380 (mtp) REVERT: B 72 LYS cc_start: 0.8581 (mttt) cc_final: 0.8282 (ttmm) REVERT: B 80 PHE cc_start: 0.8297 (t80) cc_final: 0.7813 (t80) REVERT: B 90 LYS cc_start: 0.8686 (mmtt) cc_final: 0.8311 (mmtm) REVERT: B 91 ASN cc_start: 0.8276 (m110) cc_final: 0.7821 (m110) REVERT: B 93 GLU cc_start: 0.8471 (pm20) cc_final: 0.8141 (pm20) REVERT: B 94 ILE cc_start: 0.8862 (mt) cc_final: 0.8504 (mm) REVERT: B 95 LYS cc_start: 0.8602 (mttt) cc_final: 0.7926 (mttt) REVERT: B 96 LYS cc_start: 0.9023 (mmtm) cc_final: 0.8630 (mmtp) REVERT: B 137 ARG cc_start: 0.7969 (mtp180) cc_final: 0.7130 (ttm-80) REVERT: B 141 SER cc_start: 0.8920 (t) cc_final: 0.8440 (p) REVERT: B 143 ARG cc_start: 0.7646 (mtm110) cc_final: 0.7362 (mtm110) REVERT: B 151 MET cc_start: 0.8073 (mtm) cc_final: 0.7645 (mtm) REVERT: B 169 ASN cc_start: 0.8449 (m110) cc_final: 0.8085 (m-40) REVERT: B 181 ASP cc_start: 0.7311 (t0) cc_final: 0.7015 (t0) REVERT: B 190 GLU cc_start: 0.8653 (mm-30) cc_final: 0.8130 (mm-30) REVERT: B 192 ILE cc_start: 0.8913 (mt) cc_final: 0.8691 (mt) REVERT: B 231 ASN cc_start: 0.8818 (t0) cc_final: 0.8550 (t0) REVERT: B 247 MET cc_start: 0.7293 (tmm) cc_final: 0.5700 (tmm) REVERT: B 250 ARG cc_start: 0.7668 (ttm110) cc_final: 0.6638 (ttp80) REVERT: B 255 GLN cc_start: 0.7861 (tm-30) cc_final: 0.7621 (tm-30) REVERT: B 293 MET cc_start: 0.6334 (ttm) cc_final: 0.5282 (ttm) REVERT: B 298 ARG cc_start: 0.8047 (tpm170) cc_final: 0.7129 (mmm160) REVERT: B 321 GLN cc_start: 0.8108 (tt0) cc_final: 0.7607 (tt0) REVERT: B 324 TRP cc_start: 0.8771 (t-100) cc_final: 0.8284 (t60) REVERT: B 341 ARG cc_start: 0.8552 (ptm-80) cc_final: 0.8219 (ptm-80) REVERT: B 346 ASN cc_start: 0.7518 (p0) cc_final: 0.6881 (p0) REVERT: B 350 GLN cc_start: 0.7883 (mt0) cc_final: 0.6997 (mt0) REVERT: B 351 TYR cc_start: 0.8622 (t80) cc_final: 0.8385 (t80) REVERT: B 353 VAL cc_start: 0.7638 (t) cc_final: 0.7350 (m) REVERT: B 354 LEU cc_start: 0.8128 (mm) cc_final: 0.7729 (mm) REVERT: B 363 GLN cc_start: 0.8109 (mm110) cc_final: 0.7798 (mm-40) REVERT: B 367 MET cc_start: 0.7953 (mtp) cc_final: 0.7339 (mtp) REVERT: B 369 GLU cc_start: 0.7886 (tm-30) cc_final: 0.7588 (tm-30) REVERT: B 376 TYR cc_start: 0.7865 (m-10) cc_final: 0.7645 (m-80) REVERT: B 384 MET cc_start: 0.8526 (pmm) cc_final: 0.8160 (pmm) REVERT: B 386 LYS cc_start: 0.8495 (mttt) cc_final: 0.7838 (mttt) REVERT: B 388 LEU cc_start: 0.8489 (mm) cc_final: 0.8236 (mm) REVERT: B 389 LYS cc_start: 0.8878 (mttt) cc_final: 0.8205 (mtpt) REVERT: B 391 GLU cc_start: 0.8569 (tp30) cc_final: 0.8117 (tp30) REVERT: B 392 ILE cc_start: 0.8670 (mt) cc_final: 0.8429 (mt) REVERT: B 396 LEU cc_start: 0.8502 (mt) cc_final: 0.8284 (mt) REVERT: B 399 GLU cc_start: 0.9093 (pm20) cc_final: 0.8816 (pp20) REVERT: B 407 ARG cc_start: 0.8638 (mtm-85) cc_final: 0.7973 (ptp-110) REVERT: B 410 GLN cc_start: 0.8605 (pt0) cc_final: 0.8345 (pt0) REVERT: B 417 ASP cc_start: 0.7595 (t0) cc_final: 0.7346 (t0) REVERT: B 426 GLN cc_start: 0.9145 (mt0) cc_final: 0.8448 (mm-40) REVERT: B 434 ASN cc_start: 0.8475 (m-40) cc_final: 0.8263 (m-40) REVERT: B 436 LEU cc_start: 0.8636 (pp) cc_final: 0.8366 (pp) REVERT: B 437 GLU cc_start: 0.8157 (pm20) cc_final: 0.7823 (tm-30) REVERT: B 444 ASN cc_start: 0.8496 (m-40) cc_final: 0.8191 (m-40) REVERT: B 463 VAL cc_start: 0.9030 (t) cc_final: 0.8568 (t) REVERT: B 467 LYS cc_start: 0.9046 (mttt) cc_final: 0.8532 (mttt) REVERT: B 471 MET cc_start: 0.8321 (tpp) cc_final: 0.7902 (tpp) REVERT: B 483 MET cc_start: 0.7710 (mmm) cc_final: 0.7072 (mmm) REVERT: B 485 LYS cc_start: 0.8632 (pttt) cc_final: 0.8338 (pttm) REVERT: B 486 LEU cc_start: 0.8437 (mt) cc_final: 0.8148 (mt) REVERT: B 521 MET cc_start: 0.8416 (mmp) cc_final: 0.8003 (mmp) REVERT: B 556 GLN cc_start: 0.9163 (mt0) cc_final: 0.8797 (mt0) REVERT: B 559 LEU cc_start: 0.9308 (mt) cc_final: 0.9080 (tp) REVERT: B 621 THR cc_start: 0.8241 (t) cc_final: 0.8019 (t) REVERT: B 626 LEU cc_start: 0.9026 (mt) cc_final: 0.8504 (mt) REVERT: B 629 LYS cc_start: 0.8655 (mttt) cc_final: 0.7980 (ptmm) REVERT: B 638 ASN cc_start: 0.8536 (t0) cc_final: 0.8278 (t0) REVERT: B 647 SER cc_start: 0.8436 (m) cc_final: 0.8181 (p) REVERT: M 29 CYS cc_start: 0.8846 (m) cc_final: 0.7262 (t) REVERT: M 41 ASP cc_start: 0.8319 (t0) cc_final: 0.8004 (t0) REVERT: M 48 VAL cc_start: 0.8679 (t) cc_final: 0.8340 (p) REVERT: M 57 ILE cc_start: 0.8025 (mt) cc_final: 0.7761 (mm) REVERT: M 63 LYS cc_start: 0.8906 (mttt) cc_final: 0.8318 (mmmt) REVERT: M 99 GLU cc_start: 0.8227 (pp20) cc_final: 0.7772 (pp20) REVERT: M 115 GLU cc_start: 0.8741 (tp30) cc_final: 0.8346 (tp30) REVERT: M 119 ASN cc_start: 0.7385 (t0) cc_final: 0.7051 (t0) REVERT: M 168 ARG cc_start: 0.8260 (ttp-170) cc_final: 0.7839 (ttp80) REVERT: M 222 PHE cc_start: 0.8383 (m-80) cc_final: 0.7687 (m-80) REVERT: M 223 MET cc_start: 0.7226 (mmp) cc_final: 0.6619 (mmp) REVERT: M 238 ARG cc_start: 0.8337 (mtt180) cc_final: 0.7741 (mtm-85) REVERT: M 250 PHE cc_start: 0.7921 (p90) cc_final: 0.7650 (p90) REVERT: M 275 TYR cc_start: 0.8284 (p90) cc_final: 0.8011 (p90) REVERT: M 290 ARG cc_start: 0.8135 (ptt-90) cc_final: 0.7777 (ptt-90) REVERT: M 308 ILE cc_start: 0.8718 (mt) cc_final: 0.8100 (mm) REVERT: M 314 MET cc_start: 0.8141 (mmm) cc_final: 0.7633 (mmm) REVERT: M 330 TYR cc_start: 0.7297 (t80) cc_final: 0.6805 (t80) REVERT: M 341 TRP cc_start: 0.6737 (t60) cc_final: 0.6391 (t60) REVERT: M 359 ASN cc_start: 0.8341 (m110) cc_final: 0.7898 (m-40) REVERT: M 360 LEU cc_start: 0.8683 (mt) cc_final: 0.8091 (pp) REVERT: M 366 LYS cc_start: 0.8513 (tttm) cc_final: 0.8311 (tttt) REVERT: M 380 GLN cc_start: 0.8344 (mm110) cc_final: 0.8016 (mp10) REVERT: M 387 LEU cc_start: 0.8307 (tp) cc_final: 0.7529 (tp) REVERT: M 389 VAL cc_start: 0.8815 (m) cc_final: 0.8019 (p) REVERT: M 390 ASN cc_start: 0.8586 (t0) cc_final: 0.8310 (t0) REVERT: M 392 LEU cc_start: 0.8963 (tp) cc_final: 0.8759 (tp) REVERT: S 8 PHE cc_start: 0.6976 (p90) cc_final: 0.5844 (p90) REVERT: S 19 PHE cc_start: 0.7728 (m-80) cc_final: 0.7270 (m-80) REVERT: S 31 ILE cc_start: 0.8556 (tp) cc_final: 0.8119 (pt) REVERT: S 50 LEU cc_start: 0.8466 (tp) cc_final: 0.8082 (tt) REVERT: S 51 GLU cc_start: 0.8127 (pm20) cc_final: 0.7482 (pm20) REVERT: S 75 PHE cc_start: 0.7681 (m-80) cc_final: 0.7366 (m-80) REVERT: S 101 PHE cc_start: 0.6858 (m-80) cc_final: 0.6528 (m-10) REVERT: S 113 VAL cc_start: 0.8871 (p) cc_final: 0.8090 (p) REVERT: S 115 LYS cc_start: 0.8970 (mtmm) cc_final: 0.8617 (mtmm) REVERT: S 117 HIS cc_start: 0.8330 (m90) cc_final: 0.7666 (m90) REVERT: S 123 MET cc_start: 0.8430 (tpp) cc_final: 0.8101 (tpp) REVERT: S 133 ASN cc_start: 0.7892 (t0) cc_final: 0.7554 (t0) REVERT: A 78 TRP cc_start: 0.7707 (m-10) cc_final: 0.7447 (m-10) REVERT: C 17 GLU cc_start: 0.8305 (pm20) cc_final: 0.8005 (pm20) REVERT: C 18 MET cc_start: 0.6981 (mmp) cc_final: 0.6620 (mmp) REVERT: C 19 ARG cc_start: 0.7410 (mtm180) cc_final: 0.7039 (mtm180) REVERT: C 22 MET cc_start: 0.7605 (ttp) cc_final: 0.6880 (ttp) REVERT: C 30 LYS cc_start: 0.8022 (mtmt) cc_final: 0.7798 (mtmt) REVERT: C 33 ILE cc_start: 0.8830 (mt) cc_final: 0.8555 (mt) REVERT: C 52 ASN cc_start: 0.7402 (m110) cc_final: 0.7089 (m110) REVERT: C 82 PHE cc_start: 0.8284 (m-10) cc_final: 0.7870 (m-10) REVERT: C 84 ASN cc_start: 0.8206 (m110) cc_final: 0.7716 (m-40) REVERT: C 88 LEU cc_start: 0.7371 (tt) cc_final: 0.7087 (tt) REVERT: C 107 LEU cc_start: 0.8330 (tp) cc_final: 0.7929 (tp) REVERT: C 108 MET cc_start: 0.8603 (mtm) cc_final: 0.8111 (mtm) REVERT: C 110 MET cc_start: 0.8860 (mtm) cc_final: 0.8272 (mtm) REVERT: C 116 LEU cc_start: 0.8586 (mt) cc_final: 0.8262 (mt) REVERT: C 127 LYS cc_start: 0.7171 (mttt) cc_final: 0.6794 (mttt) REVERT: C 128 GLN cc_start: 0.8288 (mm-40) cc_final: 0.7989 (mt0) REVERT: C 130 LEU cc_start: 0.7700 (mt) cc_final: 0.7376 (mt) REVERT: C 138 GLU cc_start: 0.7986 (tt0) cc_final: 0.7635 (tt0) REVERT: C 166 LEU cc_start: 0.9079 (mt) cc_final: 0.8873 (mt) REVERT: C 167 TYR cc_start: 0.7887 (m-10) cc_final: 0.7393 (m-10) REVERT: C 171 ASP cc_start: 0.7933 (m-30) cc_final: 0.7546 (m-30) REVERT: C 175 ASN cc_start: 0.8154 (m-40) cc_final: 0.7797 (m-40) REVERT: Y 415 GLN cc_start: 0.8614 (tm-30) cc_final: 0.8406 (tm-30) REVERT: d 19 GLN cc_start: 0.8871 (mt0) cc_final: 0.8487 (tm-30) REVERT: d 22 VAL cc_start: 0.8772 (m) cc_final: 0.8535 (m) REVERT: d 25 ILE cc_start: 0.8206 (pt) cc_final: 0.7949 (pt) REVERT: d 64 TYR cc_start: 0.8224 (t80) cc_final: 0.7745 (t80) REVERT: d 110 MET cc_start: 0.8079 (ptp) cc_final: 0.7116 (ttt) REVERT: d 116 ILE cc_start: 0.8114 (mp) cc_final: 0.7884 (mp) REVERT: d 152 MET cc_start: 0.8524 (ptt) cc_final: 0.7790 (ptt) REVERT: d 155 MET cc_start: 0.8154 (mtm) cc_final: 0.7847 (mtm) REVERT: d 157 HIS cc_start: 0.6719 (t-90) cc_final: 0.6061 (t-90) REVERT: d 159 LYS cc_start: 0.8262 (mmtt) cc_final: 0.7795 (tptt) REVERT: d 161 TYR cc_start: 0.7723 (m-10) cc_final: 0.7166 (m-10) REVERT: d 164 LYS cc_start: 0.8279 (ptpt) cc_final: 0.7371 (mtmm) REVERT: d 170 MET cc_start: 0.7192 (mmt) cc_final: 0.6849 (mmt) REVERT: d 174 PHE cc_start: 0.8243 (m-80) cc_final: 0.7901 (m-80) REVERT: d 177 TYR cc_start: 0.7606 (m-80) cc_final: 0.7293 (m-80) REVERT: d 185 PHE cc_start: 0.8781 (t80) cc_final: 0.7906 (t80) REVERT: d 189 LYS cc_start: 0.9104 (mtmt) cc_final: 0.8599 (mttt) REVERT: d 194 ASP cc_start: 0.7239 (t70) cc_final: 0.6790 (p0) REVERT: d 218 TYR cc_start: 0.6699 (p90) cc_final: 0.6352 (p90) REVERT: d 281 ASN cc_start: 0.8728 (p0) cc_final: 0.8517 (p0) REVERT: d 300 SER cc_start: 0.8933 (m) cc_final: 0.8687 (p) REVERT: d 303 LEU cc_start: 0.9084 (tp) cc_final: 0.8575 (tp) REVERT: d 304 CYS cc_start: 0.8992 (m) cc_final: 0.8709 (m) REVERT: d 306 GLN cc_start: 0.9136 (mm-40) cc_final: 0.8686 (mm-40) REVERT: d 307 LYS cc_start: 0.8755 (mmtt) cc_final: 0.8222 (mmtt) REVERT: d 325 LEU cc_start: 0.9015 (tp) cc_final: 0.8695 (mm) REVERT: d 327 MET cc_start: 0.7654 (tpp) cc_final: 0.6705 (tpp) REVERT: d 341 HIS cc_start: 0.8614 (m90) cc_final: 0.8303 (m90) REVERT: d 344 LEU cc_start: 0.8963 (tp) cc_final: 0.8734 (tp) REVERT: d 347 GLN cc_start: 0.8996 (tp-100) cc_final: 0.8623 (tp40) REVERT: d 354 GLU cc_start: 0.8578 (pp20) cc_final: 0.8312 (pp20) REVERT: d 370 LYS cc_start: 0.8912 (mptt) cc_final: 0.8600 (mmtt) REVERT: d 375 GLU cc_start: 0.9023 (pm20) cc_final: 0.8301 (pm20) REVERT: d 377 VAL cc_start: 0.9035 (t) cc_final: 0.8572 (t) REVERT: d 378 LYS cc_start: 0.8951 (mttt) cc_final: 0.8631 (mttt) REVERT: d 381 MET cc_start: 0.8319 (mtp) cc_final: 0.8086 (mtp) REVERT: d 393 ARG cc_start: 0.8798 (mtt180) cc_final: 0.8242 (mtt90) REVERT: d 394 ASP cc_start: 0.8785 (t70) cc_final: 0.8119 (t70) REVERT: d 395 GLU cc_start: 0.8691 (mp0) cc_final: 0.8478 (mp0) REVERT: d 396 LEU cc_start: 0.9025 (mt) cc_final: 0.8545 (mt) REVERT: d 398 THR cc_start: 0.8928 (m) cc_final: 0.8486 (p) REVERT: d 425 LEU cc_start: 0.8887 (mt) cc_final: 0.8664 (mt) REVERT: d 432 ARG cc_start: 0.7794 (ptt180) cc_final: 0.7054 (ptt180) REVERT: d 435 HIS cc_start: 0.8273 (p-80) cc_final: 0.7819 (p-80) REVERT: d 441 MET cc_start: 0.8920 (mtp) cc_final: 0.8458 (mtp) REVERT: d 451 ILE cc_start: 0.8734 (tp) cc_final: 0.8514 (tp) REVERT: d 453 LYS cc_start: 0.8597 (tttt) cc_final: 0.7709 (tptp) REVERT: d 458 GLN cc_start: 0.8520 (mm-40) cc_final: 0.8013 (mm-40) REVERT: d 459 MET cc_start: 0.9043 (mtm) cc_final: 0.7925 (mtm) REVERT: d 488 ILE cc_start: 0.8568 (mm) cc_final: 0.7971 (pt) REVERT: d 501 HIS cc_start: 0.8424 (t70) cc_final: 0.7919 (t70) REVERT: d 506 MET cc_start: 0.7876 (mmp) cc_final: 0.7576 (mmp) REVERT: d 518 ILE cc_start: 0.8250 (mm) cc_final: 0.7871 (mp) REVERT: d 524 GLN cc_start: 0.8757 (tp40) cc_final: 0.8059 (tp-100) REVERT: d 550 THR cc_start: 0.8844 (m) cc_final: 0.8517 (m) REVERT: b 40 ASP cc_start: 0.8527 (p0) cc_final: 0.8174 (p0) REVERT: b 42 LYS cc_start: 0.8343 (mptt) cc_final: 0.7683 (mmtm) REVERT: b 43 LYS cc_start: 0.8940 (mtmt) cc_final: 0.8290 (mttm) REVERT: b 46 ASP cc_start: 0.8051 (m-30) cc_final: 0.7727 (m-30) REVERT: b 48 LYS cc_start: 0.9373 (mttt) cc_final: 0.8646 (mtmm) REVERT: b 49 GLN cc_start: 0.8595 (mt0) cc_final: 0.8330 (mm110) REVERT: b 51 LEU cc_start: 0.9087 (mt) cc_final: 0.8848 (pp) REVERT: b 54 ASN cc_start: 0.8355 (m-40) cc_final: 0.7954 (t0) REVERT: b 55 LYS cc_start: 0.8201 (mttt) cc_final: 0.7848 (ttmm) REVERT: b 61 ASP cc_start: 0.8190 (t70) cc_final: 0.7954 (t70) REVERT: b 65 ARG cc_start: 0.8732 (mtt90) cc_final: 0.8467 (mtt180) REVERT: b 69 MET cc_start: 0.8252 (mtp) cc_final: 0.7566 (mtp) REVERT: b 72 LYS cc_start: 0.8758 (mttt) cc_final: 0.8506 (ttmm) REVERT: b 80 PHE cc_start: 0.8363 (t80) cc_final: 0.8042 (t80) REVERT: b 90 LYS cc_start: 0.8565 (mmtt) cc_final: 0.8089 (mmtt) REVERT: b 91 ASN cc_start: 0.8328 (m110) cc_final: 0.7755 (m-40) REVERT: b 95 LYS cc_start: 0.8536 (mttt) cc_final: 0.7878 (mttt) REVERT: b 96 LYS cc_start: 0.8774 (mmmt) cc_final: 0.8173 (mmmm) REVERT: b 141 SER cc_start: 0.9035 (t) cc_final: 0.8532 (p) REVERT: b 143 ARG cc_start: 0.7649 (mtm180) cc_final: 0.7236 (mtp-110) REVERT: b 151 MET cc_start: 0.7858 (mtm) cc_final: 0.7388 (mtm) REVERT: b 174 ILE cc_start: 0.8574 (mt) cc_final: 0.8324 (mt) REVERT: b 176 LYS cc_start: 0.9000 (mttt) cc_final: 0.8742 (mtpp) REVERT: b 183 GLU cc_start: 0.8587 (mp0) cc_final: 0.8180 (mp0) REVERT: b 190 GLU cc_start: 0.8579 (mm-30) cc_final: 0.8068 (mm-30) REVERT: b 192 ILE cc_start: 0.8940 (mt) cc_final: 0.8683 (mt) REVERT: b 208 VAL cc_start: 0.8378 (t) cc_final: 0.8073 (p) REVERT: b 231 ASN cc_start: 0.9012 (t0) cc_final: 0.8693 (t0) REVERT: b 237 GLU cc_start: 0.8095 (mm-30) cc_final: 0.7793 (mm-30) REVERT: b 244 ILE cc_start: 0.8674 (mt) cc_final: 0.7916 (tp) REVERT: b 247 MET cc_start: 0.7175 (tmm) cc_final: 0.6346 (tmm) REVERT: b 248 LEU cc_start: 0.8291 (mm) cc_final: 0.8049 (mm) REVERT: b 249 THR cc_start: 0.8542 (m) cc_final: 0.8317 (p) REVERT: b 250 ARG cc_start: 0.7550 (ttp-110) cc_final: 0.7143 (ttp80) REVERT: b 293 MET cc_start: 0.5991 (ttm) cc_final: 0.5090 (ttm) REVERT: b 294 ASP cc_start: 0.8289 (t0) cc_final: 0.7713 (t0) REVERT: b 297 HIS cc_start: 0.7039 (t70) cc_final: 0.6711 (t-90) REVERT: b 298 ARG cc_start: 0.7715 (tpp-160) cc_final: 0.7112 (mmm160) REVERT: b 302 ARG cc_start: 0.8316 (ptp-110) cc_final: 0.7866 (ptp90) REVERT: b 317 MET cc_start: 0.8679 (tpt) cc_final: 0.8196 (tpt) REVERT: b 321 GLN cc_start: 0.8187 (tt0) cc_final: 0.7471 (tm-30) REVERT: b 324 TRP cc_start: 0.8770 (t-100) cc_final: 0.8368 (t-100) REVERT: b 341 ARG cc_start: 0.8573 (ptm-80) cc_final: 0.8190 (ptm-80) REVERT: b 347 ARG cc_start: 0.7037 (ptm-80) cc_final: 0.6191 (tmm160) REVERT: b 354 LEU cc_start: 0.8344 (mm) cc_final: 0.7986 (mm) REVERT: b 357 ILE cc_start: 0.8547 (mt) cc_final: 0.8118 (tt) REVERT: b 368 PHE cc_start: 0.8684 (m-80) cc_final: 0.8135 (m-10) REVERT: b 369 GLU cc_start: 0.7859 (tm-30) cc_final: 0.7572 (tm-30) REVERT: b 373 LYS cc_start: 0.8754 (mttt) cc_final: 0.8379 (mmmt) REVERT: b 376 TYR cc_start: 0.7854 (m-10) cc_final: 0.7514 (m-10) REVERT: b 384 MET cc_start: 0.8309 (pmm) cc_final: 0.7997 (pmm) REVERT: b 386 LYS cc_start: 0.8457 (mttt) cc_final: 0.7934 (mttt) REVERT: b 389 LYS cc_start: 0.8960 (mttt) cc_final: 0.8682 (mttt) REVERT: b 390 LEU cc_start: 0.8614 (tp) cc_final: 0.8287 (tp) REVERT: b 391 GLU cc_start: 0.8458 (tp30) cc_final: 0.7783 (tp30) REVERT: b 398 ASN cc_start: 0.8838 (p0) cc_final: 0.8592 (p0) REVERT: b 410 GLN cc_start: 0.8628 (pt0) cc_final: 0.8017 (pp30) REVERT: b 417 ASP cc_start: 0.8001 (t70) cc_final: 0.7732 (t70) REVERT: b 426 GLN cc_start: 0.9158 (mt0) cc_final: 0.8426 (mm-40) REVERT: b 444 ASN cc_start: 0.8601 (m-40) cc_final: 0.8295 (m-40) REVERT: b 467 LYS cc_start: 0.9201 (mttt) cc_final: 0.8657 (mttt) REVERT: b 471 MET cc_start: 0.8468 (tpp) cc_final: 0.7917 (tpp) REVERT: b 483 MET cc_start: 0.8164 (mmm) cc_final: 0.7531 (mmm) REVERT: b 486 LEU cc_start: 0.8609 (mt) cc_final: 0.8379 (mt) REVERT: b 559 LEU cc_start: 0.9149 (mt) cc_final: 0.8855 (tp) REVERT: b 567 ASN cc_start: 0.8378 (t0) cc_final: 0.8157 (t0) REVERT: b 593 TYR cc_start: 0.8274 (m-80) cc_final: 0.8063 (m-80) REVERT: b 626 LEU cc_start: 0.8968 (mt) cc_final: 0.8708 (mt) REVERT: b 629 LYS cc_start: 0.8592 (mttt) cc_final: 0.8117 (mttt) REVERT: b 636 LEU cc_start: 0.8210 (tp) cc_final: 0.7691 (tp) REVERT: b 638 ASN cc_start: 0.8715 (t0) cc_final: 0.8325 (t0) REVERT: b 647 SER cc_start: 0.8493 (m) cc_final: 0.8214 (p) REVERT: b 649 ARG cc_start: 0.7850 (mmm160) cc_final: 0.7621 (mmm-85) REVERT: m 24 VAL cc_start: 0.8934 (t) cc_final: 0.8715 (m) REVERT: m 26 GLN cc_start: 0.7885 (tt0) cc_final: 0.7093 (mt0) REVERT: m 41 ASP cc_start: 0.8087 (t70) cc_final: 0.7759 (t70) REVERT: m 43 GLU cc_start: 0.8612 (tp30) cc_final: 0.8304 (tp30) REVERT: m 63 LYS cc_start: 0.9022 (mttt) cc_final: 0.8801 (mttt) REVERT: m 71 GLN cc_start: 0.7597 (tp40) cc_final: 0.7333 (mm110) REVERT: m 99 GLU cc_start: 0.8201 (pp20) cc_final: 0.7672 (pp20) REVERT: m 108 ILE cc_start: 0.8888 (tp) cc_final: 0.8669 (tp) REVERT: m 115 GLU cc_start: 0.8679 (tp30) cc_final: 0.8279 (tp30) REVERT: m 119 ASN cc_start: 0.7328 (t0) cc_final: 0.5797 (t0) REVERT: m 168 ARG cc_start: 0.8091 (ttp-170) cc_final: 0.7344 (ttp80) REVERT: m 177 ASN cc_start: 0.7531 (OUTLIER) cc_final: 0.5611 (m-40) REVERT: m 203 GLN cc_start: 0.7476 (tp40) cc_final: 0.6349 (mm-40) REVERT: m 223 MET cc_start: 0.6558 (mmm) cc_final: 0.6208 (mmm) REVERT: m 229 ASP cc_start: 0.7940 (p0) cc_final: 0.7678 (p0) REVERT: m 238 ARG cc_start: 0.8282 (mtt180) cc_final: 0.7562 (mtm-85) REVERT: m 240 LYS cc_start: 0.8192 (mptt) cc_final: 0.7856 (mptt) REVERT: m 250 PHE cc_start: 0.7566 (p90) cc_final: 0.7341 (p90) REVERT: m 257 PHE cc_start: 0.7651 (t80) cc_final: 0.7339 (t80) REVERT: m 290 ARG cc_start: 0.8188 (ptt-90) cc_final: 0.7718 (ptt-90) REVERT: m 299 GLN cc_start: 0.8420 (tp-100) cc_final: 0.8133 (tp-100) REVERT: m 308 ILE cc_start: 0.8756 (mt) cc_final: 0.8338 (mm) REVERT: m 314 MET cc_start: 0.8101 (mmm) cc_final: 0.7606 (mmm) REVERT: m 333 ASP cc_start: 0.8185 (t70) cc_final: 0.7809 (t0) REVERT: m 341 TRP cc_start: 0.6857 (t60) cc_final: 0.6472 (t60) REVERT: m 360 LEU cc_start: 0.8888 (mt) cc_final: 0.8280 (pp) REVERT: m 361 GLN cc_start: 0.7655 (tp40) cc_final: 0.7241 (tm-30) REVERT: m 366 LYS cc_start: 0.8422 (ptmt) cc_final: 0.8143 (ptmt) REVERT: m 376 GLN cc_start: 0.8073 (tp-100) cc_final: 0.7865 (tp40) REVERT: m 380 GLN cc_start: 0.8724 (tp-100) cc_final: 0.8222 (tp40) REVERT: m 387 LEU cc_start: 0.8268 (tp) cc_final: 0.7940 (tp) REVERT: m 389 VAL cc_start: 0.8584 (m) cc_final: 0.7342 (p) REVERT: m 390 ASN cc_start: 0.8237 (t0) cc_final: 0.7858 (t0) REVERT: m 406 LYS cc_start: 0.8389 (mtpt) cc_final: 0.7467 (ttmm) REVERT: s 8 PHE cc_start: 0.6682 (p90) cc_final: 0.5514 (p90) REVERT: s 19 PHE cc_start: 0.7591 (m-80) cc_final: 0.7258 (m-80) REVERT: s 99 LYS cc_start: 0.8673 (mtmt) cc_final: 0.8452 (mtmt) REVERT: s 101 PHE cc_start: 0.7437 (m-80) cc_final: 0.7068 (m-10) REVERT: s 115 LYS cc_start: 0.8983 (mtmm) cc_final: 0.8681 (mtmm) REVERT: s 117 HIS cc_start: 0.8397 (m90) cc_final: 0.7848 (m90) REVERT: s 133 ASN cc_start: 0.7991 (t0) cc_final: 0.7690 (t0) REVERT: a 71 LEU cc_start: 0.7861 (tp) cc_final: 0.7652 (tp) REVERT: a 171 ASP cc_start: 0.8659 (m-30) cc_final: 0.8345 (m-30) REVERT: c 16 LYS cc_start: 0.8345 (mmtt) cc_final: 0.8019 (mmtt) REVERT: c 22 MET cc_start: 0.7781 (ttp) cc_final: 0.7134 (ttp) REVERT: c 25 LEU cc_start: 0.8642 (mt) cc_final: 0.8192 (mt) REVERT: c 30 LYS cc_start: 0.8136 (mtmt) cc_final: 0.7888 (mtmt) REVERT: c 33 ILE cc_start: 0.8913 (mt) cc_final: 0.8666 (mt) REVERT: c 36 LYS cc_start: 0.8113 (tttp) cc_final: 0.7694 (tttp) REVERT: c 52 ASN cc_start: 0.7455 (m110) cc_final: 0.6894 (m110) REVERT: c 64 THR cc_start: 0.6948 (t) cc_final: 0.6372 (p) REVERT: c 82 PHE cc_start: 0.8342 (m-10) cc_final: 0.7838 (m-10) REVERT: c 88 LEU cc_start: 0.7724 (tt) cc_final: 0.7514 (tt) REVERT: c 108 MET cc_start: 0.8616 (mtm) cc_final: 0.8050 (mtm) REVERT: c 110 MET cc_start: 0.8893 (mtm) cc_final: 0.8127 (mtm) REVERT: c 116 LEU cc_start: 0.8678 (mt) cc_final: 0.8406 (mt) REVERT: c 166 LEU cc_start: 0.9032 (mt) cc_final: 0.8805 (mt) REVERT: c 175 ASN cc_start: 0.8100 (m-40) cc_final: 0.7680 (m-40) outliers start: 1 outliers final: 0 residues processed: 1353 average time/residue: 0.2362 time to fit residues: 498.7710 Evaluate side-chains 1249 residues out of total 3756 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1248 time to evaluate : 1.311 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 416 random chunks: chunk 119 optimal weight: 0.0970 chunk 276 optimal weight: 0.5980 chunk 272 optimal weight: 0.0970 chunk 13 optimal weight: 0.0670 chunk 74 optimal weight: 0.8980 chunk 115 optimal weight: 1.9990 chunk 216 optimal weight: 0.3980 chunk 264 optimal weight: 4.9990 chunk 269 optimal weight: 1.9990 chunk 62 optimal weight: 1.9990 chunk 309 optimal weight: 0.0060 overall best weight: 0.1330 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 44 ASN B 225 ASN B 246 HIS M 26 GLN M 36 GLN M 278 HIS ** A 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 581 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 325 HIS ** b 482 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 36 GLN m 177 ASN m 278 HIS s 118 ASN ** a 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 176 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4245 r_free = 0.4245 target = 0.156393 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3814 r_free = 0.3814 target = 0.124859 restraints weight = 81048.969| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3879 r_free = 0.3879 target = 0.129674 restraints weight = 46753.151| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3926 r_free = 0.3926 target = 0.133125 restraints weight = 30178.210| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3957 r_free = 0.3957 target = 0.135449 restraints weight = 21008.084| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.3980 r_free = 0.3980 target = 0.137173 restraints weight = 15615.823| |-----------------------------------------------------------------------------| r_work (final): 0.3962 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6920 moved from start: 0.3330 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 34336 Z= 0.124 Angle : 0.609 11.974 46482 Z= 0.319 Chirality : 0.044 0.220 5408 Planarity : 0.004 0.066 5858 Dihedral : 9.061 170.432 4596 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 12.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.53 % Favored : 97.47 % Rotamer: Outliers : 0.03 % Allowed : 0.64 % Favored : 99.33 % 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 are not related in a simple way. whole: 1.14 (0.13), residues: 4194 helix: 1.08 (0.11), residues: 2294 sheet: -0.19 (0.25), residues: 406 loop : 0.80 (0.18), residues: 1494 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.027 0.001 ARG D 117 TYR 0.029 0.001 TYR D 171 PHE 0.039 0.001 PHE d 225 TRP 0.014 0.001 TRP M 167 HIS 0.009 0.001 HIS B 482 Details of bonding type rmsd covalent geometry : bond 0.00264 (34336) covalent geometry : angle 0.60930 (46482) hydrogen bonds : bond 0.03910 ( 1955) hydrogen bonds : angle 4.84153 ( 5697) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1353 residues out of total 3756 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1352 time to evaluate : 1.296 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 19 GLN cc_start: 0.8904 (mt0) cc_final: 0.8480 (tm-30) REVERT: D 64 TYR cc_start: 0.7908 (t80) cc_final: 0.7666 (t80) REVERT: D 110 MET cc_start: 0.8012 (ptp) cc_final: 0.6675 (ttt) REVERT: D 116 ILE cc_start: 0.8308 (mp) cc_final: 0.7980 (mp) REVERT: D 138 PHE cc_start: 0.6474 (t80) cc_final: 0.6163 (t80) REVERT: D 151 ILE cc_start: 0.8953 (mt) cc_final: 0.8050 (mm) REVERT: D 152 MET cc_start: 0.8523 (ptt) cc_final: 0.7787 (ptt) REVERT: D 155 MET cc_start: 0.8139 (mtm) cc_final: 0.7671 (mtm) REVERT: D 157 HIS cc_start: 0.6658 (t-90) cc_final: 0.6386 (t-90) REVERT: D 170 MET cc_start: 0.6804 (mmm) cc_final: 0.6312 (mmm) REVERT: D 177 TYR cc_start: 0.8100 (m-80) cc_final: 0.7582 (m-80) REVERT: D 185 PHE cc_start: 0.8689 (t80) cc_final: 0.8376 (t80) REVERT: D 214 ASN cc_start: 0.7584 (t0) cc_final: 0.7071 (t0) REVERT: D 221 LEU cc_start: 0.8593 (mt) cc_final: 0.8366 (mt) REVERT: D 266 LEU cc_start: 0.8111 (tp) cc_final: 0.7899 (tp) REVERT: D 281 ASN cc_start: 0.9137 (t0) cc_final: 0.8783 (m-40) REVERT: D 304 CYS cc_start: 0.9034 (m) cc_final: 0.8802 (m) REVERT: D 307 LYS cc_start: 0.8585 (mmtt) cc_final: 0.8143 (mmtt) REVERT: D 320 LYS cc_start: 0.8944 (mtpt) cc_final: 0.8373 (mmtm) REVERT: D 327 MET cc_start: 0.7396 (tpp) cc_final: 0.6336 (tpp) REVERT: D 344 LEU cc_start: 0.8844 (tp) cc_final: 0.8635 (tp) REVERT: D 347 GLN cc_start: 0.9012 (tp-100) cc_final: 0.8677 (tp-100) REVERT: D 354 GLU cc_start: 0.8419 (pp20) cc_final: 0.8216 (pp20) REVERT: D 358 LEU cc_start: 0.9242 (tp) cc_final: 0.8903 (tp) REVERT: D 371 LYS cc_start: 0.9154 (mttt) cc_final: 0.8463 (mmtm) REVERT: D 373 LEU cc_start: 0.9198 (tp) cc_final: 0.8749 (pp) REVERT: D 374 MET cc_start: 0.8853 (pmm) cc_final: 0.8132 (pmm) REVERT: D 378 LYS cc_start: 0.8987 (mttt) cc_final: 0.8582 (mttt) REVERT: D 381 MET cc_start: 0.8221 (mtm) cc_final: 0.7971 (mtm) REVERT: D 392 TYR cc_start: 0.7931 (t80) cc_final: 0.7570 (t80) REVERT: D 395 GLU cc_start: 0.8131 (tp30) cc_final: 0.7455 (tp30) REVERT: D 432 ARG cc_start: 0.7579 (mtm180) cc_final: 0.6941 (mtm180) REVERT: D 435 HIS cc_start: 0.8353 (p-80) cc_final: 0.7702 (p-80) REVERT: D 437 ILE cc_start: 0.8634 (mt) cc_final: 0.8214 (mt) REVERT: D 441 MET cc_start: 0.9008 (mtp) cc_final: 0.8312 (mtp) REVERT: D 453 LYS cc_start: 0.8466 (tttt) cc_final: 0.7675 (tptp) REVERT: D 459 MET cc_start: 0.8938 (mtm) cc_final: 0.7795 (mtm) REVERT: D 488 ILE cc_start: 0.8610 (mm) cc_final: 0.8239 (pt) REVERT: D 495 HIS cc_start: 0.8181 (m-70) cc_final: 0.7701 (m-70) REVERT: D 501 HIS cc_start: 0.8331 (t70) cc_final: 0.7748 (t70) REVERT: D 524 GLN cc_start: 0.8843 (tp40) cc_final: 0.8208 (tp-100) REVERT: D 550 THR cc_start: 0.8256 (m) cc_final: 0.7991 (p) REVERT: D 571 ARG cc_start: 0.8298 (ptp90) cc_final: 0.8018 (ptp90) REVERT: B 42 LYS cc_start: 0.8439 (mptt) cc_final: 0.7689 (mmtm) REVERT: B 46 ASP cc_start: 0.8369 (m-30) cc_final: 0.7788 (m-30) REVERT: B 49 GLN cc_start: 0.8773 (mt0) cc_final: 0.8143 (mm110) REVERT: B 51 LEU cc_start: 0.9110 (mt) cc_final: 0.8546 (pp) REVERT: B 54 ASN cc_start: 0.8380 (m-40) cc_final: 0.7760 (t0) REVERT: B 63 MET cc_start: 0.8108 (mmm) cc_final: 0.7658 (mmm) REVERT: B 65 ARG cc_start: 0.8548 (mtt90) cc_final: 0.8232 (ttm170) REVERT: B 69 MET cc_start: 0.8149 (mtp) cc_final: 0.7394 (mtp) REVERT: B 72 LYS cc_start: 0.8576 (mttt) cc_final: 0.8282 (ttmm) REVERT: B 80 PHE cc_start: 0.8207 (t80) cc_final: 0.7769 (t80) REVERT: B 90 LYS cc_start: 0.8634 (mmtt) cc_final: 0.8245 (mmtm) REVERT: B 91 ASN cc_start: 0.8240 (m110) cc_final: 0.7650 (m110) REVERT: B 93 GLU cc_start: 0.8441 (pm20) cc_final: 0.8060 (pm20) REVERT: B 94 ILE cc_start: 0.8800 (mt) cc_final: 0.8419 (mm) REVERT: B 95 LYS cc_start: 0.8558 (mttt) cc_final: 0.7833 (mttt) REVERT: B 96 LYS cc_start: 0.9005 (mmtm) cc_final: 0.8326 (mmmm) REVERT: B 137 ARG cc_start: 0.7873 (mtp180) cc_final: 0.7017 (ttm-80) REVERT: B 141 SER cc_start: 0.8535 (t) cc_final: 0.8268 (p) REVERT: B 151 MET cc_start: 0.8072 (mtm) cc_final: 0.7608 (mtm) REVERT: B 169 ASN cc_start: 0.8441 (m110) cc_final: 0.7977 (m-40) REVERT: B 190 GLU cc_start: 0.8647 (mm-30) cc_final: 0.8111 (mm-30) REVERT: B 231 ASN cc_start: 0.8790 (t0) cc_final: 0.8518 (t0) REVERT: B 244 ILE cc_start: 0.8602 (tp) cc_final: 0.8245 (tp) REVERT: B 247 MET cc_start: 0.7245 (tmm) cc_final: 0.5674 (tmm) REVERT: B 250 ARG cc_start: 0.7657 (ttm110) cc_final: 0.6771 (ttp80) REVERT: B 293 MET cc_start: 0.6550 (ttm) cc_final: 0.6199 (ttm) REVERT: B 307 LEU cc_start: 0.8827 (mm) cc_final: 0.8510 (mt) REVERT: B 321 GLN cc_start: 0.8102 (tt0) cc_final: 0.7610 (tt0) REVERT: B 324 TRP cc_start: 0.8722 (t-100) cc_final: 0.8210 (t60) REVERT: B 341 ARG cc_start: 0.8460 (ptm-80) cc_final: 0.8107 (ptm-80) REVERT: B 346 ASN cc_start: 0.7455 (p0) cc_final: 0.7022 (p0) REVERT: B 350 GLN cc_start: 0.7773 (mt0) cc_final: 0.7058 (mt0) REVERT: B 353 VAL cc_start: 0.7651 (t) cc_final: 0.7337 (m) REVERT: B 354 LEU cc_start: 0.8107 (mm) cc_final: 0.7800 (mm) REVERT: B 363 GLN cc_start: 0.8164 (mm110) cc_final: 0.7908 (mm-40) REVERT: B 367 MET cc_start: 0.7918 (mtp) cc_final: 0.7130 (mtp) REVERT: B 368 PHE cc_start: 0.8589 (m-80) cc_final: 0.8336 (m-10) REVERT: B 369 GLU cc_start: 0.7830 (tm-30) cc_final: 0.7558 (tm-30) REVERT: B 376 TYR cc_start: 0.7872 (m-10) cc_final: 0.7655 (m-10) REVERT: B 384 MET cc_start: 0.8264 (pmm) cc_final: 0.7909 (pmm) REVERT: B 386 LYS cc_start: 0.8455 (mttt) cc_final: 0.7696 (mttt) REVERT: B 388 LEU cc_start: 0.8422 (mm) cc_final: 0.8153 (mm) REVERT: B 389 LYS cc_start: 0.8798 (mttt) cc_final: 0.8081 (mtpt) REVERT: B 391 GLU cc_start: 0.8573 (tp30) cc_final: 0.8079 (tp30) REVERT: B 392 ILE cc_start: 0.8674 (mt) cc_final: 0.8471 (mt) REVERT: B 396 LEU cc_start: 0.8437 (mt) cc_final: 0.8237 (mt) REVERT: B 398 ASN cc_start: 0.8752 (p0) cc_final: 0.8549 (p0) REVERT: B 406 LEU cc_start: 0.9027 (mt) cc_final: 0.8809 (mt) REVERT: B 407 ARG cc_start: 0.8641 (mtm-85) cc_final: 0.7931 (ptp-110) REVERT: B 410 GLN cc_start: 0.8591 (pt0) cc_final: 0.8331 (pt0) REVERT: B 417 ASP cc_start: 0.7492 (t0) cc_final: 0.7216 (t0) REVERT: B 434 ASN cc_start: 0.8424 (m-40) cc_final: 0.8200 (m-40) REVERT: B 436 LEU cc_start: 0.8627 (pp) cc_final: 0.8323 (pp) REVERT: B 437 GLU cc_start: 0.8124 (pm20) cc_final: 0.7765 (tm-30) REVERT: B 444 ASN cc_start: 0.8478 (m-40) cc_final: 0.8169 (m-40) REVERT: B 463 VAL cc_start: 0.9009 (t) cc_final: 0.8518 (t) REVERT: B 467 LYS cc_start: 0.9021 (mttt) cc_final: 0.8517 (mttt) REVERT: B 471 MET cc_start: 0.8251 (tpp) cc_final: 0.7904 (tpp) REVERT: B 483 MET cc_start: 0.7660 (mmm) cc_final: 0.6995 (mmm) REVERT: B 485 LYS cc_start: 0.8581 (pttt) cc_final: 0.8326 (pttm) REVERT: B 486 LEU cc_start: 0.8399 (mt) cc_final: 0.8105 (mt) REVERT: B 556 GLN cc_start: 0.9126 (mt0) cc_final: 0.8760 (mt0) REVERT: B 559 LEU cc_start: 0.9298 (mt) cc_final: 0.9074 (tp) REVERT: B 621 THR cc_start: 0.8264 (t) cc_final: 0.8037 (t) REVERT: B 626 LEU cc_start: 0.9004 (mt) cc_final: 0.8523 (mt) REVERT: B 629 LYS cc_start: 0.8561 (mttt) cc_final: 0.7849 (ptmm) REVERT: B 635 GLU cc_start: 0.7521 (pp20) cc_final: 0.7298 (pp20) REVERT: B 636 LEU cc_start: 0.8189 (tp) cc_final: 0.7653 (tp) REVERT: B 638 ASN cc_start: 0.8541 (t0) cc_final: 0.8323 (t0) REVERT: B 647 SER cc_start: 0.8464 (m) cc_final: 0.8198 (p) REVERT: M 26 GLN cc_start: 0.7991 (tt0) cc_final: 0.7297 (mt0) REVERT: M 41 ASP cc_start: 0.8187 (t0) cc_final: 0.7919 (t0) REVERT: M 57 ILE cc_start: 0.7981 (mt) cc_final: 0.7740 (mm) REVERT: M 63 LYS cc_start: 0.8908 (mttt) cc_final: 0.8317 (mmmt) REVERT: M 99 GLU cc_start: 0.8247 (pp20) cc_final: 0.7753 (pp20) REVERT: M 115 GLU cc_start: 0.8721 (tp30) cc_final: 0.8293 (tp30) REVERT: M 119 ASN cc_start: 0.7129 (t0) cc_final: 0.5991 (t0) REVERT: M 135 LYS cc_start: 0.8787 (mmtt) cc_final: 0.8258 (mmtt) REVERT: M 168 ARG cc_start: 0.8204 (ttp-170) cc_final: 0.7488 (ttp-170) REVERT: M 222 PHE cc_start: 0.8215 (m-80) cc_final: 0.7582 (m-80) REVERT: M 223 MET cc_start: 0.7196 (mmp) cc_final: 0.6636 (mmp) REVERT: M 238 ARG cc_start: 0.8191 (mtt180) cc_final: 0.7581 (mtm-85) REVERT: M 250 PHE cc_start: 0.7902 (p90) cc_final: 0.7622 (p90) REVERT: M 268 ASN cc_start: 0.7930 (t0) cc_final: 0.7715 (t0) REVERT: M 275 TYR cc_start: 0.8195 (p90) cc_final: 0.7918 (p90) REVERT: M 290 ARG cc_start: 0.8007 (ptt-90) cc_final: 0.7729 (ptt-90) REVERT: M 314 MET cc_start: 0.8128 (mmm) cc_final: 0.7598 (mmm) REVERT: M 333 ASP cc_start: 0.7620 (t70) cc_final: 0.7289 (t0) REVERT: M 341 TRP cc_start: 0.6622 (t60) cc_final: 0.6309 (t60) REVERT: M 359 ASN cc_start: 0.8220 (m110) cc_final: 0.7801 (m-40) REVERT: M 360 LEU cc_start: 0.8663 (mt) cc_final: 0.8072 (pp) REVERT: M 380 GLN cc_start: 0.8480 (mm110) cc_final: 0.8083 (mp10) REVERT: M 387 LEU cc_start: 0.8254 (tp) cc_final: 0.7370 (tp) REVERT: M 389 VAL cc_start: 0.8736 (m) cc_final: 0.7923 (p) REVERT: M 390 ASN cc_start: 0.8574 (t0) cc_final: 0.8253 (t0) REVERT: S 8 PHE cc_start: 0.6892 (p90) cc_final: 0.5754 (p90) REVERT: S 19 PHE cc_start: 0.7623 (m-80) cc_final: 0.7188 (m-80) REVERT: S 31 ILE cc_start: 0.8430 (tp) cc_final: 0.7930 (pt) REVERT: S 50 LEU cc_start: 0.8459 (tp) cc_final: 0.8071 (tt) REVERT: S 51 GLU cc_start: 0.8105 (pm20) cc_final: 0.7448 (pm20) REVERT: S 101 PHE cc_start: 0.6888 (m-80) cc_final: 0.6486 (m-80) REVERT: S 113 VAL cc_start: 0.8840 (p) cc_final: 0.7943 (p) REVERT: S 115 LYS cc_start: 0.8921 (mtmm) cc_final: 0.8616 (mtmm) REVERT: S 117 HIS cc_start: 0.8282 (m90) cc_final: 0.7605 (m90) REVERT: S 133 ASN cc_start: 0.7977 (t0) cc_final: 0.7644 (t0) REVERT: A 78 TRP cc_start: 0.7589 (m-10) cc_final: 0.7352 (m-10) REVERT: C 18 MET cc_start: 0.6922 (mmp) cc_final: 0.6689 (mmp) REVERT: C 19 ARG cc_start: 0.7382 (mtm180) cc_final: 0.7032 (mtm180) REVERT: C 22 MET cc_start: 0.7552 (ttp) cc_final: 0.7025 (ttp) REVERT: C 33 ILE cc_start: 0.8829 (mt) cc_final: 0.8419 (mt) REVERT: C 52 ASN cc_start: 0.7373 (m110) cc_final: 0.7103 (m110) REVERT: C 82 PHE cc_start: 0.8239 (m-10) cc_final: 0.7766 (m-10) REVERT: C 83 GLN cc_start: 0.8411 (tp40) cc_final: 0.8038 (tp40) REVERT: C 84 ASN cc_start: 0.8253 (m110) cc_final: 0.7347 (m-40) REVERT: C 88 LEU cc_start: 0.7552 (tt) cc_final: 0.7247 (tt) REVERT: C 107 LEU cc_start: 0.8349 (tp) cc_final: 0.7879 (tp) REVERT: C 108 MET cc_start: 0.8563 (mtm) cc_final: 0.8051 (mtm) REVERT: C 110 MET cc_start: 0.8790 (mtm) cc_final: 0.8203 (mtm) REVERT: C 116 LEU cc_start: 0.8531 (mt) cc_final: 0.8170 (mt) REVERT: C 130 LEU cc_start: 0.7700 (mt) cc_final: 0.7393 (mt) REVERT: C 138 GLU cc_start: 0.7946 (tt0) cc_final: 0.7527 (tt0) REVERT: C 167 TYR cc_start: 0.7816 (m-10) cc_final: 0.7298 (m-10) REVERT: C 171 ASP cc_start: 0.7880 (m-30) cc_final: 0.7496 (m-30) REVERT: C 175 ASN cc_start: 0.8061 (m-40) cc_final: 0.7618 (m-40) REVERT: d 19 GLN cc_start: 0.8833 (mt0) cc_final: 0.8438 (tm-30) REVERT: d 110 MET cc_start: 0.8024 (ptp) cc_final: 0.7094 (ttt) REVERT: d 152 MET cc_start: 0.8472 (ptt) cc_final: 0.7777 (ptt) REVERT: d 155 MET cc_start: 0.8098 (mtm) cc_final: 0.7806 (mtm) REVERT: d 157 HIS cc_start: 0.6629 (t-90) cc_final: 0.5992 (t-90) REVERT: d 159 LYS cc_start: 0.8260 (mmtt) cc_final: 0.7675 (tppt) REVERT: d 161 TYR cc_start: 0.7629 (m-10) cc_final: 0.7287 (m-10) REVERT: d 164 LYS cc_start: 0.8058 (ptpt) cc_final: 0.7460 (mtmt) REVERT: d 170 MET cc_start: 0.7081 (mmt) cc_final: 0.6719 (mmt) REVERT: d 174 PHE cc_start: 0.8230 (m-80) cc_final: 0.7886 (m-80) REVERT: d 177 TYR cc_start: 0.7608 (m-80) cc_final: 0.7256 (m-80) REVERT: d 185 PHE cc_start: 0.8764 (t80) cc_final: 0.7873 (t80) REVERT: d 187 ARG cc_start: 0.8970 (mpp80) cc_final: 0.8664 (mtt180) REVERT: d 189 LYS cc_start: 0.9110 (mtmt) cc_final: 0.8583 (mttt) REVERT: d 194 ASP cc_start: 0.7223 (t70) cc_final: 0.6860 (p0) REVERT: d 281 ASN cc_start: 0.8704 (p0) cc_final: 0.8498 (p0) REVERT: d 300 SER cc_start: 0.8938 (m) cc_final: 0.8718 (p) REVERT: d 303 LEU cc_start: 0.9068 (tp) cc_final: 0.8563 (tp) REVERT: d 304 CYS cc_start: 0.8961 (m) cc_final: 0.8657 (m) REVERT: d 306 GLN cc_start: 0.9085 (mm-40) cc_final: 0.8645 (mm-40) REVERT: d 307 LYS cc_start: 0.8717 (mmtt) cc_final: 0.8192 (mmtt) REVERT: d 327 MET cc_start: 0.7619 (tpp) cc_final: 0.6645 (tpp) REVERT: d 341 HIS cc_start: 0.8567 (m90) cc_final: 0.8339 (m90) REVERT: d 344 LEU cc_start: 0.8958 (tp) cc_final: 0.8730 (tp) REVERT: d 347 GLN cc_start: 0.9001 (tp-100) cc_final: 0.8607 (tp40) REVERT: d 354 GLU cc_start: 0.8501 (pp20) cc_final: 0.8245 (pp20) REVERT: d 370 LYS cc_start: 0.8890 (mptt) cc_final: 0.8586 (mmtt) REVERT: d 374 MET cc_start: 0.8953 (pmm) cc_final: 0.8053 (pmm) REVERT: d 375 GLU cc_start: 0.8985 (pm20) cc_final: 0.8246 (pm20) REVERT: d 377 VAL cc_start: 0.8998 (t) cc_final: 0.8628 (t) REVERT: d 378 LYS cc_start: 0.8940 (mttt) cc_final: 0.8633 (mttt) REVERT: d 392 TYR cc_start: 0.7887 (t80) cc_final: 0.7536 (t80) REVERT: d 393 ARG cc_start: 0.8809 (mtt180) cc_final: 0.8216 (mtm-85) REVERT: d 394 ASP cc_start: 0.8750 (t70) cc_final: 0.7817 (t0) REVERT: d 396 LEU cc_start: 0.8984 (mt) cc_final: 0.8437 (mt) REVERT: d 398 THR cc_start: 0.8906 (m) cc_final: 0.8631 (p) REVERT: d 425 LEU cc_start: 0.8881 (mt) cc_final: 0.8661 (mt) REVERT: d 432 ARG cc_start: 0.7813 (ptt180) cc_final: 0.7091 (ptt180) REVERT: d 435 HIS cc_start: 0.8277 (p-80) cc_final: 0.7822 (p-80) REVERT: d 441 MET cc_start: 0.8782 (mtp) cc_final: 0.8265 (mtp) REVERT: d 451 ILE cc_start: 0.8681 (tp) cc_final: 0.8454 (tp) REVERT: d 453 LYS cc_start: 0.8537 (tttt) cc_final: 0.7666 (tptp) REVERT: d 458 GLN cc_start: 0.8511 (mm-40) cc_final: 0.7983 (mm-40) REVERT: d 459 MET cc_start: 0.8987 (mtm) cc_final: 0.7849 (mtm) REVERT: d 488 ILE cc_start: 0.8521 (mm) cc_final: 0.7976 (pt) REVERT: d 501 HIS cc_start: 0.8373 (t70) cc_final: 0.7884 (t70) REVERT: d 506 MET cc_start: 0.7782 (mmp) cc_final: 0.7503 (mmp) REVERT: d 518 ILE cc_start: 0.8193 (mm) cc_final: 0.7800 (mp) REVERT: d 524 GLN cc_start: 0.8725 (tp40) cc_final: 0.8045 (tp-100) REVERT: d 536 GLN cc_start: 0.9139 (tm-30) cc_final: 0.8909 (pp30) REVERT: d 550 THR cc_start: 0.8811 (m) cc_final: 0.8476 (m) REVERT: d 570 GLU cc_start: 0.7634 (mp0) cc_final: 0.7277 (mp0) REVERT: d 571 ARG cc_start: 0.8202 (ptp90) cc_final: 0.7939 (ptp90) REVERT: b 42 LYS cc_start: 0.8310 (mptt) cc_final: 0.7611 (mmtm) REVERT: b 46 ASP cc_start: 0.7954 (m-30) cc_final: 0.7624 (m-30) REVERT: b 48 LYS cc_start: 0.9374 (mttt) cc_final: 0.8744 (mtmm) REVERT: b 49 GLN cc_start: 0.8480 (mt0) cc_final: 0.8232 (mm110) REVERT: b 54 ASN cc_start: 0.8311 (m-40) cc_final: 0.7653 (t0) REVERT: b 55 LYS cc_start: 0.8124 (mttt) cc_final: 0.7585 (ttmm) REVERT: b 59 LYS cc_start: 0.8450 (mttm) cc_final: 0.8197 (mttp) REVERT: b 61 ASP cc_start: 0.8188 (t70) cc_final: 0.7947 (t70) REVERT: b 65 ARG cc_start: 0.8729 (mtt90) cc_final: 0.8437 (mtt90) REVERT: b 69 MET cc_start: 0.8237 (mtp) cc_final: 0.7573 (mtp) REVERT: b 72 LYS cc_start: 0.8691 (mttt) cc_final: 0.8450 (ttmm) REVERT: b 80 PHE cc_start: 0.8293 (t80) cc_final: 0.7855 (t80) REVERT: b 90 LYS cc_start: 0.8509 (mmtt) cc_final: 0.7995 (mmtt) REVERT: b 91 ASN cc_start: 0.8310 (m110) cc_final: 0.7731 (m-40) REVERT: b 95 LYS cc_start: 0.8496 (mttt) cc_final: 0.7860 (mttt) REVERT: b 96 LYS cc_start: 0.8796 (mmmt) cc_final: 0.8219 (tppt) REVERT: b 132 ARG cc_start: 0.8220 (mtm-85) cc_final: 0.7910 (ttp80) REVERT: b 137 ARG cc_start: 0.8147 (ttp-110) cc_final: 0.7704 (ttp-110) REVERT: b 141 SER cc_start: 0.9002 (t) cc_final: 0.8518 (p) REVERT: b 143 ARG cc_start: 0.7560 (mtm180) cc_final: 0.7198 (mtp-110) REVERT: b 151 MET cc_start: 0.7898 (mtm) cc_final: 0.7435 (mtm) REVERT: b 155 ILE cc_start: 0.9145 (mm) cc_final: 0.8937 (mm) REVERT: b 166 VAL cc_start: 0.8941 (t) cc_final: 0.8545 (t) REVERT: b 174 ILE cc_start: 0.8491 (mt) cc_final: 0.8213 (mt) REVERT: b 176 LYS cc_start: 0.8999 (mttt) cc_final: 0.8731 (mtpp) REVERT: b 190 GLU cc_start: 0.8537 (mm-30) cc_final: 0.8016 (mm-30) REVERT: b 192 ILE cc_start: 0.8937 (mt) cc_final: 0.8664 (mt) REVERT: b 208 VAL cc_start: 0.8310 (t) cc_final: 0.8001 (p) REVERT: b 231 ASN cc_start: 0.8975 (t0) cc_final: 0.8665 (t0) REVERT: b 244 ILE cc_start: 0.8625 (mt) cc_final: 0.7785 (tp) REVERT: b 247 MET cc_start: 0.7237 (tmm) cc_final: 0.6216 (tmm) REVERT: b 248 LEU cc_start: 0.8282 (mm) cc_final: 0.8065 (mm) REVERT: b 250 ARG cc_start: 0.7521 (ttp-110) cc_final: 0.7092 (ttp80) REVERT: b 293 MET cc_start: 0.6007 (ttm) cc_final: 0.5240 (ttm) REVERT: b 294 ASP cc_start: 0.8291 (t0) cc_final: 0.7776 (t0) REVERT: b 297 HIS cc_start: 0.6961 (t70) cc_final: 0.6622 (t-90) REVERT: b 298 ARG cc_start: 0.7676 (tpp-160) cc_final: 0.7255 (mmm160) REVERT: b 302 ARG cc_start: 0.8301 (ptp-110) cc_final: 0.7857 (ptp90) REVERT: b 317 MET cc_start: 0.8671 (tpt) cc_final: 0.8148 (tpt) REVERT: b 321 GLN cc_start: 0.8148 (tt0) cc_final: 0.7432 (tm-30) REVERT: b 324 TRP cc_start: 0.8737 (t-100) cc_final: 0.8505 (t-100) REVERT: b 327 SER cc_start: 0.8271 (t) cc_final: 0.7793 (p) REVERT: b 334 ILE cc_start: 0.8902 (tp) cc_final: 0.8283 (tp) REVERT: b 337 LYS cc_start: 0.8854 (mptt) cc_final: 0.8342 (mptt) REVERT: b 341 ARG cc_start: 0.8495 (ptm-80) cc_final: 0.8136 (ptm-80) REVERT: b 354 LEU cc_start: 0.8271 (mm) cc_final: 0.7839 (mm) REVERT: b 357 ILE cc_start: 0.8510 (mt) cc_final: 0.8166 (tp) REVERT: b 369 GLU cc_start: 0.7751 (tm-30) cc_final: 0.7482 (tm-30) REVERT: b 373 LYS cc_start: 0.8713 (mttt) cc_final: 0.8320 (mmmt) REVERT: b 376 TYR cc_start: 0.7843 (m-10) cc_final: 0.7607 (m-10) REVERT: b 384 MET cc_start: 0.8217 (pmm) cc_final: 0.7880 (pmm) REVERT: b 386 LYS cc_start: 0.8446 (mttt) cc_final: 0.7852 (mttt) REVERT: b 389 LYS cc_start: 0.8871 (mttt) cc_final: 0.8228 (mtpt) REVERT: b 390 LEU cc_start: 0.8590 (tp) cc_final: 0.8239 (tp) REVERT: b 391 GLU cc_start: 0.8442 (tp30) cc_final: 0.7730 (tp30) REVERT: b 398 ASN cc_start: 0.8914 (p0) cc_final: 0.8699 (p0) REVERT: b 410 GLN cc_start: 0.8524 (pt0) cc_final: 0.7916 (pp30) REVERT: b 417 ASP cc_start: 0.7873 (t70) cc_final: 0.7570 (t0) REVERT: b 426 GLN cc_start: 0.9157 (mt0) cc_final: 0.8432 (mm-40) REVERT: b 434 ASN cc_start: 0.8456 (m-40) cc_final: 0.8184 (m-40) REVERT: b 443 LEU cc_start: 0.9131 (mt) cc_final: 0.8789 (pp) REVERT: b 444 ASN cc_start: 0.8553 (m-40) cc_final: 0.8035 (m-40) REVERT: b 454 ASP cc_start: 0.7283 (t0) cc_final: 0.6879 (t70) REVERT: b 467 LYS cc_start: 0.9195 (mttt) cc_final: 0.8692 (mttt) REVERT: b 471 MET cc_start: 0.8350 (tpp) cc_final: 0.7773 (tpp) REVERT: b 483 MET cc_start: 0.8167 (mmm) cc_final: 0.7491 (mmm) REVERT: b 486 LEU cc_start: 0.8648 (mt) cc_final: 0.8400 (mt) REVERT: b 505 GLU cc_start: 0.8076 (tm-30) cc_final: 0.7704 (tm-30) REVERT: b 509 ARG cc_start: 0.7927 (mpp-170) cc_final: 0.7556 (mpp80) REVERT: b 552 LYS cc_start: 0.9111 (tttp) cc_final: 0.8562 (tptp) REVERT: b 556 GLN cc_start: 0.9070 (mt0) cc_final: 0.8436 (mp10) REVERT: b 559 LEU cc_start: 0.9144 (mt) cc_final: 0.8843 (tp) REVERT: b 593 TYR cc_start: 0.8265 (m-80) cc_final: 0.8056 (m-80) REVERT: b 626 LEU cc_start: 0.8938 (mt) cc_final: 0.8713 (mt) REVERT: b 629 LYS cc_start: 0.8484 (mttt) cc_final: 0.8004 (mttt) REVERT: b 635 GLU cc_start: 0.7347 (pp20) cc_final: 0.7113 (pp20) REVERT: b 636 LEU cc_start: 0.8039 (tp) cc_final: 0.7464 (tp) REVERT: b 647 SER cc_start: 0.8456 (m) cc_final: 0.8188 (p) REVERT: b 649 ARG cc_start: 0.7769 (mmm160) cc_final: 0.7568 (mmm-85) REVERT: m 5 LEU cc_start: 0.7433 (tp) cc_final: 0.7132 (pp) REVERT: m 23 VAL cc_start: 0.8976 (t) cc_final: 0.8758 (m) REVERT: m 26 GLN cc_start: 0.7854 (tt0) cc_final: 0.7103 (mt0) REVERT: m 63 LYS cc_start: 0.9057 (mttt) cc_final: 0.8846 (mttt) REVERT: m 99 GLU cc_start: 0.8243 (pp20) cc_final: 0.7700 (pp20) REVERT: m 105 ASN cc_start: 0.8510 (m110) cc_final: 0.8206 (m110) REVERT: m 115 GLU cc_start: 0.8756 (tp30) cc_final: 0.8332 (tp30) REVERT: m 119 ASN cc_start: 0.7239 (t0) cc_final: 0.6097 (t0) REVERT: m 168 ARG cc_start: 0.8074 (ttp-170) cc_final: 0.7497 (ttp80) REVERT: m 177 ASN cc_start: 0.6932 (OUTLIER) cc_final: 0.4850 (m-40) REVERT: m 223 MET cc_start: 0.6540 (mmm) cc_final: 0.6242 (mmm) REVERT: m 229 ASP cc_start: 0.7887 (p0) cc_final: 0.7631 (p0) REVERT: m 238 ARG cc_start: 0.8217 (mtt180) cc_final: 0.7675 (mtm-85) REVERT: m 240 LYS cc_start: 0.8168 (mptt) cc_final: 0.7824 (mptt) REVERT: m 250 PHE cc_start: 0.7586 (p90) cc_final: 0.7218 (p90) REVERT: m 254 ASP cc_start: 0.8297 (m-30) cc_final: 0.8019 (m-30) REVERT: m 257 PHE cc_start: 0.7652 (t80) cc_final: 0.7372 (t80) REVERT: m 268 ASN cc_start: 0.7640 (t0) cc_final: 0.7439 (t0) REVERT: m 290 ARG cc_start: 0.8071 (ptt-90) cc_final: 0.7644 (ptt-90) REVERT: m 299 GLN cc_start: 0.8334 (tp-100) cc_final: 0.8057 (tp-100) REVERT: m 308 ILE cc_start: 0.8691 (mt) cc_final: 0.8242 (mm) REVERT: m 314 MET cc_start: 0.8107 (mmm) cc_final: 0.7604 (mmm) REVERT: m 333 ASP cc_start: 0.8205 (t70) cc_final: 0.7843 (t0) REVERT: m 341 TRP cc_start: 0.6685 (t60) cc_final: 0.6294 (t60) REVERT: m 360 LEU cc_start: 0.8815 (mt) cc_final: 0.8207 (pp) REVERT: m 361 GLN cc_start: 0.7559 (tp40) cc_final: 0.7014 (tm-30) REVERT: m 366 LYS cc_start: 0.8359 (ptmt) cc_final: 0.8078 (ptmt) REVERT: m 376 GLN cc_start: 0.7886 (tp-100) cc_final: 0.7653 (tp40) REVERT: m 380 GLN cc_start: 0.8724 (tp-100) cc_final: 0.8343 (tp40) REVERT: m 387 LEU cc_start: 0.8202 (tp) cc_final: 0.7804 (tp) REVERT: m 390 ASN cc_start: 0.8148 (t0) cc_final: 0.7737 (t0) REVERT: m 406 LYS cc_start: 0.8329 (mtpt) cc_final: 0.7384 (ttmm) REVERT: s 8 PHE cc_start: 0.6547 (p90) cc_final: 0.5428 (p90) REVERT: s 19 PHE cc_start: 0.7618 (m-80) cc_final: 0.7295 (m-80) REVERT: s 101 PHE cc_start: 0.7518 (m-80) cc_final: 0.7134 (m-10) REVERT: s 115 LYS cc_start: 0.8968 (mtmm) cc_final: 0.8644 (mtmm) REVERT: s 117 HIS cc_start: 0.8363 (m90) cc_final: 0.7833 (m90) REVERT: s 123 MET cc_start: 0.8476 (tpt) cc_final: 0.8197 (tpt) REVERT: s 133 ASN cc_start: 0.7911 (t0) cc_final: 0.7634 (t0) REVERT: a 71 LEU cc_start: 0.7897 (tp) cc_final: 0.7632 (tp) REVERT: a 149 ARG cc_start: 0.8973 (tmt170) cc_final: 0.8654 (ptm-80) REVERT: a 171 ASP cc_start: 0.8629 (m-30) cc_final: 0.8307 (m-30) REVERT: c 16 LYS cc_start: 0.8286 (mmtt) cc_final: 0.8025 (mmtt) REVERT: c 22 MET cc_start: 0.7661 (ttp) cc_final: 0.6944 (ttp) REVERT: c 25 LEU cc_start: 0.8636 (mt) cc_final: 0.8164 (mt) REVERT: c 30 LYS cc_start: 0.8068 (mtmt) cc_final: 0.7666 (mtmt) REVERT: c 33 ILE cc_start: 0.8908 (mt) cc_final: 0.8525 (mt) REVERT: c 36 LYS cc_start: 0.8114 (tttp) cc_final: 0.7662 (tttp) REVERT: c 52 ASN cc_start: 0.7400 (m110) cc_final: 0.6863 (m110) REVERT: c 64 THR cc_start: 0.6930 (t) cc_final: 0.6360 (p) REVERT: c 82 PHE cc_start: 0.8387 (m-10) cc_final: 0.7827 (m-10) REVERT: c 88 LEU cc_start: 0.7629 (tt) cc_final: 0.7426 (tt) REVERT: c 108 MET cc_start: 0.8554 (mtm) cc_final: 0.7932 (mtm) REVERT: c 110 MET cc_start: 0.8871 (mtm) cc_final: 0.8105 (mtm) REVERT: c 116 LEU cc_start: 0.8628 (mt) cc_final: 0.8366 (mt) REVERT: c 134 MET cc_start: 0.6512 (mmm) cc_final: 0.6255 (mmp) REVERT: c 175 ASN cc_start: 0.7946 (m-40) cc_final: 0.7550 (m-40) outliers start: 1 outliers final: 0 residues processed: 1353 average time/residue: 0.2233 time to fit residues: 472.1873 Evaluate side-chains 1255 residues out of total 3756 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1254 time to evaluate : 0.991 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 416 random chunks: chunk 63 optimal weight: 4.9990 chunk 88 optimal weight: 0.5980 chunk 407 optimal weight: 0.8980 chunk 145 optimal weight: 0.7980 chunk 146 optimal weight: 0.0770 chunk 70 optimal weight: 0.9990 chunk 161 optimal weight: 0.7980 chunk 134 optimal weight: 0.0970 chunk 404 optimal weight: 2.9990 chunk 415 optimal weight: 0.9990 chunk 368 optimal weight: 1.9990 overall best weight: 0.4736 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 78 ASN ** D 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 536 GLN B 44 ASN B 225 ASN B 419 GLN M 327 GLN ** A 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 78 ASN ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 581 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 325 HIS m 36 GLN m 177 ASN m 278 HIS s 118 ASN ** a 126 ASN ** 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 = 0.4236 r_free = 0.4236 target = 0.155534 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3802 r_free = 0.3802 target = 0.124120 restraints weight = 80964.138| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3866 r_free = 0.3866 target = 0.128815 restraints weight = 47065.320| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3911 r_free = 0.3911 target = 0.132128 restraints weight = 30522.636| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.3943 r_free = 0.3943 target = 0.134470 restraints weight = 21321.859| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.3967 r_free = 0.3967 target = 0.136175 restraints weight = 15801.266| |-----------------------------------------------------------------------------| r_work (final): 0.3950 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6944 moved from start: 0.3469 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.080 34336 Z= 0.130 Angle : 0.615 13.803 46482 Z= 0.322 Chirality : 0.044 0.210 5408 Planarity : 0.004 0.073 5858 Dihedral : 8.918 170.225 4596 Min Nonbonded Distance : 1.896 Molprobity Statistics. All-atom Clashscore : 13.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.74 % Favored : 97.26 % Rotamer: Outliers : 0.05 % Allowed : 0.32 % Favored : 99.63 % 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 are not related in a simple way. whole: 1.16 (0.13), residues: 4194 helix: 1.12 (0.11), residues: 2276 sheet: -0.21 (0.25), residues: 414 loop : 0.77 (0.18), residues: 1504 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.016 0.001 ARG D 117 TYR 0.029 0.001 TYR D 171 PHE 0.050 0.002 PHE D 174 TRP 0.016 0.001 TRP c 78 HIS 0.012 0.001 HIS b 482 Details of bonding type rmsd covalent geometry : bond 0.00283 (34336) covalent geometry : angle 0.61527 (46482) hydrogen bonds : bond 0.03924 ( 1955) hydrogen bonds : angle 4.85754 ( 5697) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1345 residues out of total 3756 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1343 time to evaluate : 1.463 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 19 GLN cc_start: 0.8942 (mt0) cc_final: 0.8483 (tm-30) REVERT: D 64 TYR cc_start: 0.7798 (t80) cc_final: 0.7583 (t80) REVERT: D 110 MET cc_start: 0.8008 (ptp) cc_final: 0.6634 (ttt) REVERT: D 138 PHE cc_start: 0.6508 (t80) cc_final: 0.6261 (t80) REVERT: D 152 MET cc_start: 0.8573 (ptt) cc_final: 0.7800 (ptt) REVERT: D 155 MET cc_start: 0.8276 (mtm) cc_final: 0.7797 (mtm) REVERT: D 157 HIS cc_start: 0.6774 (t-90) cc_final: 0.6309 (t-90) REVERT: D 164 LYS cc_start: 0.8216 (pttm) cc_final: 0.7877 (ptpp) REVERT: D 170 MET cc_start: 0.6615 (mmm) cc_final: 0.6258 (mmm) REVERT: D 174 PHE cc_start: 0.7932 (m-80) cc_final: 0.7568 (m-80) REVERT: D 177 TYR cc_start: 0.7974 (m-80) cc_final: 0.7476 (m-80) REVERT: D 185 PHE cc_start: 0.8654 (t80) cc_final: 0.8309 (t80) REVERT: D 214 ASN cc_start: 0.7592 (t0) cc_final: 0.7088 (t0) REVERT: D 221 LEU cc_start: 0.8591 (mt) cc_final: 0.8377 (mt) REVERT: D 281 ASN cc_start: 0.9131 (t0) cc_final: 0.8778 (m-40) REVERT: D 304 CYS cc_start: 0.9036 (m) cc_final: 0.8802 (m) REVERT: D 306 GLN cc_start: 0.9094 (mm-40) cc_final: 0.8756 (mm-40) REVERT: D 307 LYS cc_start: 0.8598 (mmtt) cc_final: 0.8157 (mmtt) REVERT: D 327 MET cc_start: 0.7405 (tpp) cc_final: 0.6330 (tpp) REVERT: D 344 LEU cc_start: 0.8870 (tp) cc_final: 0.8625 (tp) REVERT: D 347 GLN cc_start: 0.9018 (tp-100) cc_final: 0.8689 (tp-100) REVERT: D 354 GLU cc_start: 0.8449 (pp20) cc_final: 0.8174 (pp20) REVERT: D 358 LEU cc_start: 0.9267 (tp) cc_final: 0.8954 (tp) REVERT: D 371 LYS cc_start: 0.9155 (mttt) cc_final: 0.8450 (mmtm) REVERT: D 373 LEU cc_start: 0.9213 (tp) cc_final: 0.8753 (pp) REVERT: D 378 LYS cc_start: 0.9007 (mttt) cc_final: 0.8592 (mttt) REVERT: D 381 MET cc_start: 0.8247 (mtm) cc_final: 0.7964 (mtm) REVERT: D 392 TYR cc_start: 0.7980 (t80) cc_final: 0.7531 (t80) REVERT: D 394 ASP cc_start: 0.8479 (m-30) cc_final: 0.7512 (m-30) REVERT: D 395 GLU cc_start: 0.8097 (tp30) cc_final: 0.7431 (tp30) REVERT: D 432 ARG cc_start: 0.7561 (mtm180) cc_final: 0.7158 (mtm180) REVERT: D 437 ILE cc_start: 0.8648 (mt) cc_final: 0.8217 (mt) REVERT: D 441 MET cc_start: 0.8993 (mtp) cc_final: 0.8255 (mtp) REVERT: D 453 LYS cc_start: 0.8486 (tttt) cc_final: 0.7695 (tptp) REVERT: D 459 MET cc_start: 0.8943 (mtm) cc_final: 0.7809 (mtm) REVERT: D 488 ILE cc_start: 0.8601 (mm) cc_final: 0.8243 (pt) REVERT: D 495 HIS cc_start: 0.8197 (m-70) cc_final: 0.7732 (m-70) REVERT: D 501 HIS cc_start: 0.8316 (t70) cc_final: 0.7713 (t70) REVERT: D 524 GLN cc_start: 0.8836 (tp40) cc_final: 0.8227 (tp-100) REVERT: D 550 THR cc_start: 0.8268 (m) cc_final: 0.8022 (p) REVERT: D 571 ARG cc_start: 0.8300 (ptp90) cc_final: 0.8012 (ptp90) REVERT: B 42 LYS cc_start: 0.8480 (mptt) cc_final: 0.7686 (mmtm) REVERT: B 46 ASP cc_start: 0.8318 (m-30) cc_final: 0.7732 (m-30) REVERT: B 48 LYS cc_start: 0.9286 (mttt) cc_final: 0.8512 (mtpp) REVERT: B 49 GLN cc_start: 0.8771 (mt0) cc_final: 0.8125 (mm110) REVERT: B 51 LEU cc_start: 0.9107 (mt) cc_final: 0.8521 (pp) REVERT: B 54 ASN cc_start: 0.8397 (m-40) cc_final: 0.7773 (t0) REVERT: B 63 MET cc_start: 0.8050 (mmm) cc_final: 0.7664 (mmm) REVERT: B 65 ARG cc_start: 0.8545 (mtt90) cc_final: 0.8262 (ttm170) REVERT: B 69 MET cc_start: 0.8117 (mtp) cc_final: 0.7375 (mtp) REVERT: B 72 LYS cc_start: 0.8578 (mttt) cc_final: 0.8309 (ttmm) REVERT: B 74 LYS cc_start: 0.8244 (tptt) cc_final: 0.8019 (tptt) REVERT: B 80 PHE cc_start: 0.8267 (t80) cc_final: 0.7797 (t80) REVERT: B 90 LYS cc_start: 0.8647 (mmtt) cc_final: 0.8244 (mmtm) REVERT: B 91 ASN cc_start: 0.8239 (m110) cc_final: 0.7661 (m110) REVERT: B 93 GLU cc_start: 0.8428 (pm20) cc_final: 0.8037 (pm20) REVERT: B 94 ILE cc_start: 0.8790 (mt) cc_final: 0.8426 (mm) REVERT: B 95 LYS cc_start: 0.8570 (mttt) cc_final: 0.7859 (mttt) REVERT: B 96 LYS cc_start: 0.9012 (mmtm) cc_final: 0.8539 (mmmm) REVERT: B 137 ARG cc_start: 0.7914 (mtp180) cc_final: 0.7152 (ttm-80) REVERT: B 141 SER cc_start: 0.8827 (t) cc_final: 0.8529 (p) REVERT: B 151 MET cc_start: 0.8041 (mtm) cc_final: 0.7637 (mtm) REVERT: B 169 ASN cc_start: 0.8442 (m110) cc_final: 0.8012 (m-40) REVERT: B 181 ASP cc_start: 0.7258 (t0) cc_final: 0.6855 (t0) REVERT: B 190 GLU cc_start: 0.8603 (mm-30) cc_final: 0.8078 (mm-30) REVERT: B 192 ILE cc_start: 0.8874 (mt) cc_final: 0.8658 (mt) REVERT: B 231 ASN cc_start: 0.8778 (t0) cc_final: 0.8507 (t0) REVERT: B 236 VAL cc_start: 0.7903 (t) cc_final: 0.7600 (p) REVERT: B 237 GLU cc_start: 0.8118 (mm-30) cc_final: 0.7656 (mm-30) REVERT: B 247 MET cc_start: 0.7205 (tmm) cc_final: 0.6212 (tmm) REVERT: B 250 ARG cc_start: 0.7652 (ttm110) cc_final: 0.7125 (ttm110) REVERT: B 293 MET cc_start: 0.6580 (ttm) cc_final: 0.5515 (ttm) REVERT: B 298 ARG cc_start: 0.8081 (tpp-160) cc_final: 0.7049 (mmm160) REVERT: B 307 LEU cc_start: 0.8833 (mm) cc_final: 0.8532 (mt) REVERT: B 321 GLN cc_start: 0.8116 (tt0) cc_final: 0.7681 (tt0) REVERT: B 324 TRP cc_start: 0.8748 (t-100) cc_final: 0.8280 (t60) REVERT: B 341 ARG cc_start: 0.8462 (ptm-80) cc_final: 0.8149 (ptm-80) REVERT: B 346 ASN cc_start: 0.7463 (p0) cc_final: 0.6869 (p0) REVERT: B 347 ARG cc_start: 0.7093 (ptm-80) cc_final: 0.6782 (ptm-80) REVERT: B 350 GLN cc_start: 0.7858 (mt0) cc_final: 0.7053 (mt0) REVERT: B 352 ILE cc_start: 0.8500 (tp) cc_final: 0.8126 (tp) REVERT: B 353 VAL cc_start: 0.7635 (t) cc_final: 0.7316 (m) REVERT: B 354 LEU cc_start: 0.8083 (mm) cc_final: 0.7674 (mm) REVERT: B 355 GLN cc_start: 0.7621 (tm-30) cc_final: 0.7420 (pp30) REVERT: B 363 GLN cc_start: 0.8201 (mm110) cc_final: 0.7948 (mm-40) REVERT: B 367 MET cc_start: 0.7890 (mtp) cc_final: 0.7125 (mtp) REVERT: B 368 PHE cc_start: 0.8614 (m-80) cc_final: 0.8291 (m-10) REVERT: B 369 GLU cc_start: 0.7830 (tm-30) cc_final: 0.7536 (tm-30) REVERT: B 376 TYR cc_start: 0.7820 (m-10) cc_final: 0.7594 (m-80) REVERT: B 384 MET cc_start: 0.8231 (pmm) cc_final: 0.7526 (pmm) REVERT: B 386 LYS cc_start: 0.8354 (mttt) cc_final: 0.7725 (mttt) REVERT: B 388 LEU cc_start: 0.8396 (mm) cc_final: 0.8104 (mm) REVERT: B 389 LYS cc_start: 0.8847 (mttt) cc_final: 0.8168 (mtpt) REVERT: B 391 GLU cc_start: 0.8586 (tp30) cc_final: 0.8122 (tp30) REVERT: B 392 ILE cc_start: 0.8709 (mt) cc_final: 0.8456 (mt) REVERT: B 396 LEU cc_start: 0.8442 (mt) cc_final: 0.8201 (mt) REVERT: B 399 GLU cc_start: 0.9044 (pm20) cc_final: 0.8722 (pp20) REVERT: B 406 LEU cc_start: 0.9020 (mt) cc_final: 0.8801 (mt) REVERT: B 407 ARG cc_start: 0.8631 (mtm-85) cc_final: 0.7961 (ptp-110) REVERT: B 410 GLN cc_start: 0.8577 (pt0) cc_final: 0.8318 (pt0) REVERT: B 417 ASP cc_start: 0.7458 (t0) cc_final: 0.7195 (t0) REVERT: B 433 THR cc_start: 0.8724 (t) cc_final: 0.8421 (p) REVERT: B 437 GLU cc_start: 0.8113 (pm20) cc_final: 0.7798 (tm-30) REVERT: B 444 ASN cc_start: 0.8472 (m-40) cc_final: 0.8158 (m-40) REVERT: B 463 VAL cc_start: 0.9009 (t) cc_final: 0.8532 (t) REVERT: B 467 LYS cc_start: 0.9037 (mttt) cc_final: 0.8538 (mttt) REVERT: B 471 MET cc_start: 0.8239 (tpp) cc_final: 0.7789 (tpp) REVERT: B 483 MET cc_start: 0.7736 (mmm) cc_final: 0.7047 (mmm) REVERT: B 485 LYS cc_start: 0.8596 (pttt) cc_final: 0.8299 (pttm) REVERT: B 486 LEU cc_start: 0.8449 (mt) cc_final: 0.8182 (mt) REVERT: B 521 MET cc_start: 0.8378 (mmp) cc_final: 0.7966 (mmp) REVERT: B 556 GLN cc_start: 0.9138 (mt0) cc_final: 0.8925 (mp10) REVERT: B 559 LEU cc_start: 0.9332 (mt) cc_final: 0.9113 (tp) REVERT: B 561 LEU cc_start: 0.8383 (mt) cc_final: 0.7883 (mm) REVERT: B 626 LEU cc_start: 0.9048 (mt) cc_final: 0.8564 (mt) REVERT: B 629 LYS cc_start: 0.8542 (mttt) cc_final: 0.7745 (ptmm) REVERT: B 635 GLU cc_start: 0.7493 (pp20) cc_final: 0.7267 (pp20) REVERT: B 636 LEU cc_start: 0.8211 (tp) cc_final: 0.7559 (tp) REVERT: B 638 ASN cc_start: 0.8523 (t0) cc_final: 0.8282 (t0) REVERT: B 647 SER cc_start: 0.8461 (m) cc_final: 0.8204 (p) REVERT: M 26 GLN cc_start: 0.8040 (tt0) cc_final: 0.7316 (mt0) REVERT: M 41 ASP cc_start: 0.8250 (t0) cc_final: 0.7975 (t0) REVERT: M 57 ILE cc_start: 0.8039 (mt) cc_final: 0.7787 (mm) REVERT: M 63 LYS cc_start: 0.8910 (mttt) cc_final: 0.8376 (mmmt) REVERT: M 71 GLN cc_start: 0.7483 (tp40) cc_final: 0.7153 (mm110) REVERT: M 99 GLU cc_start: 0.8275 (pp20) cc_final: 0.7815 (pp20) REVERT: M 115 GLU cc_start: 0.8714 (tp30) cc_final: 0.8327 (tp30) REVERT: M 119 ASN cc_start: 0.7224 (t0) cc_final: 0.6005 (t0) REVERT: M 135 LYS cc_start: 0.8802 (mmtt) cc_final: 0.8269 (mmtt) REVERT: M 168 ARG cc_start: 0.8236 (ttp-170) cc_final: 0.7838 (ttp-170) REVERT: M 222 PHE cc_start: 0.8207 (m-80) cc_final: 0.7582 (m-80) REVERT: M 223 MET cc_start: 0.7220 (mmp) cc_final: 0.6652 (mmp) REVERT: M 238 ARG cc_start: 0.8359 (mtt180) cc_final: 0.7770 (mtm-85) REVERT: M 275 TYR cc_start: 0.8170 (p90) cc_final: 0.7926 (p90) REVERT: M 290 ARG cc_start: 0.7907 (ptt-90) cc_final: 0.7685 (ptt-90) REVERT: M 308 ILE cc_start: 0.8682 (mt) cc_final: 0.8271 (mm) REVERT: M 314 MET cc_start: 0.8087 (mmm) cc_final: 0.7599 (mmm) REVERT: M 333 ASP cc_start: 0.7684 (t70) cc_final: 0.7344 (t0) REVERT: M 341 TRP cc_start: 0.6619 (t60) cc_final: 0.6268 (t60) REVERT: M 359 ASN cc_start: 0.8116 (m110) cc_final: 0.7741 (m-40) REVERT: M 380 GLN cc_start: 0.8536 (mm110) cc_final: 0.8324 (mp10) REVERT: M 387 LEU cc_start: 0.8215 (tp) cc_final: 0.7424 (tp) REVERT: M 390 ASN cc_start: 0.8654 (t0) cc_final: 0.8345 (t0) REVERT: M 406 LYS cc_start: 0.8376 (mtpt) cc_final: 0.8022 (tptt) REVERT: S 8 PHE cc_start: 0.6815 (p90) cc_final: 0.5704 (p90) REVERT: S 19 PHE cc_start: 0.7587 (m-80) cc_final: 0.7164 (m-80) REVERT: S 31 ILE cc_start: 0.8429 (tp) cc_final: 0.7937 (pt) REVERT: S 50 LEU cc_start: 0.8421 (tp) cc_final: 0.8020 (tt) REVERT: S 51 GLU cc_start: 0.8064 (pm20) cc_final: 0.7412 (pm20) REVERT: S 99 LYS cc_start: 0.8634 (ptpp) cc_final: 0.8387 (ptpp) REVERT: S 101 PHE cc_start: 0.6965 (m-80) cc_final: 0.6598 (m-80) REVERT: S 113 VAL cc_start: 0.8876 (p) cc_final: 0.8018 (p) REVERT: S 115 LYS cc_start: 0.8915 (mtmm) cc_final: 0.8546 (mtmm) REVERT: S 117 HIS cc_start: 0.8329 (m90) cc_final: 0.7615 (m90) REVERT: S 123 MET cc_start: 0.8375 (tpp) cc_final: 0.8114 (tpp) REVERT: S 133 ASN cc_start: 0.7977 (t0) cc_final: 0.7632 (t0) REVERT: C 19 ARG cc_start: 0.7412 (mtm180) cc_final: 0.7076 (mtm180) REVERT: C 22 MET cc_start: 0.7542 (ttp) cc_final: 0.6943 (ttp) REVERT: C 33 ILE cc_start: 0.8807 (mt) cc_final: 0.8495 (mt) REVERT: C 52 ASN cc_start: 0.7440 (m110) cc_final: 0.7199 (m110) REVERT: C 82 PHE cc_start: 0.8275 (m-10) cc_final: 0.7814 (m-10) REVERT: C 84 ASN cc_start: 0.8301 (m110) cc_final: 0.7836 (m110) REVERT: C 86 GLN cc_start: 0.7235 (mp10) cc_final: 0.7011 (mp10) REVERT: C 107 LEU cc_start: 0.8322 (tp) cc_final: 0.7864 (tp) REVERT: C 108 MET cc_start: 0.8530 (mtm) cc_final: 0.8077 (mtm) REVERT: C 110 MET cc_start: 0.8770 (mtm) cc_final: 0.8212 (mtm) REVERT: C 120 VAL cc_start: 0.7835 (m) cc_final: 0.7454 (p) REVERT: C 124 PHE cc_start: 0.8504 (m-80) cc_final: 0.8090 (m-80) REVERT: C 127 LYS cc_start: 0.6878 (mttt) cc_final: 0.6470 (mttt) REVERT: C 130 LEU cc_start: 0.7695 (mt) cc_final: 0.7422 (mt) REVERT: C 138 GLU cc_start: 0.7983 (tt0) cc_final: 0.7536 (tt0) REVERT: C 166 LEU cc_start: 0.9098 (mt) cc_final: 0.8884 (mt) REVERT: C 167 TYR cc_start: 0.7844 (m-10) cc_final: 0.7346 (m-10) REVERT: C 171 ASP cc_start: 0.7901 (m-30) cc_final: 0.7493 (m-30) REVERT: C 175 ASN cc_start: 0.8039 (m-40) cc_final: 0.7663 (m-40) REVERT: d 19 GLN cc_start: 0.8860 (mt0) cc_final: 0.8432 (tm-30) REVERT: d 20 ASP cc_start: 0.8650 (m-30) cc_final: 0.8382 (m-30) REVERT: d 25 ILE cc_start: 0.8235 (pt) cc_final: 0.8027 (pt) REVERT: d 39 CYS cc_start: 0.8715 (m) cc_final: 0.8515 (m) REVERT: d 64 TYR cc_start: 0.8114 (t80) cc_final: 0.7686 (t80) REVERT: d 110 MET cc_start: 0.8018 (ptp) cc_final: 0.7054 (ttt) REVERT: d 152 MET cc_start: 0.8462 (ptt) cc_final: 0.7752 (ptt) REVERT: d 155 MET cc_start: 0.8070 (mtm) cc_final: 0.7727 (mtm) REVERT: d 157 HIS cc_start: 0.6697 (t-90) cc_final: 0.6052 (t-90) REVERT: d 159 LYS cc_start: 0.8262 (mmtt) cc_final: 0.7690 (tppt) REVERT: d 161 TYR cc_start: 0.7636 (m-10) cc_final: 0.7278 (m-10) REVERT: d 164 LYS cc_start: 0.8100 (ptpt) cc_final: 0.7491 (mtmt) REVERT: d 170 MET cc_start: 0.7089 (mmt) cc_final: 0.6708 (mmt) REVERT: d 174 PHE cc_start: 0.8229 (m-80) cc_final: 0.7880 (m-80) REVERT: d 177 TYR cc_start: 0.7656 (m-80) cc_final: 0.7278 (m-80) REVERT: d 185 PHE cc_start: 0.8693 (t80) cc_final: 0.8315 (t80) REVERT: d 187 ARG cc_start: 0.8947 (mpp80) cc_final: 0.8652 (mtt180) REVERT: d 194 ASP cc_start: 0.7269 (t70) cc_final: 0.6897 (p0) REVERT: d 221 LEU cc_start: 0.8554 (mp) cc_final: 0.8327 (mp) REVERT: d 281 ASN cc_start: 0.8704 (p0) cc_final: 0.8494 (p0) REVERT: d 300 SER cc_start: 0.8952 (m) cc_final: 0.8739 (p) REVERT: d 303 LEU cc_start: 0.9069 (tp) cc_final: 0.8592 (tp) REVERT: d 304 CYS cc_start: 0.8993 (m) cc_final: 0.8712 (m) REVERT: d 306 GLN cc_start: 0.9107 (mm-40) cc_final: 0.8648 (mm-40) REVERT: d 307 LYS cc_start: 0.8728 (mmtt) cc_final: 0.8200 (mmtt) REVERT: d 327 MET cc_start: 0.7676 (tpp) cc_final: 0.6671 (tpp) REVERT: d 336 LYS cc_start: 0.8478 (pttm) cc_final: 0.8234 (pttm) REVERT: d 341 HIS cc_start: 0.8585 (m90) cc_final: 0.8280 (m90) REVERT: d 344 LEU cc_start: 0.8959 (tp) cc_final: 0.8737 (tp) REVERT: d 347 GLN cc_start: 0.9001 (tp-100) cc_final: 0.8614 (tp40) REVERT: d 354 GLU cc_start: 0.8506 (pp20) cc_final: 0.8250 (pp20) REVERT: d 370 LYS cc_start: 0.8917 (mptt) cc_final: 0.8608 (mmtt) REVERT: d 374 MET cc_start: 0.9005 (pmm) cc_final: 0.7979 (pmm) REVERT: d 375 GLU cc_start: 0.8994 (pm20) cc_final: 0.8273 (pm20) REVERT: d 377 VAL cc_start: 0.9070 (t) cc_final: 0.8795 (t) REVERT: d 378 LYS cc_start: 0.8951 (mttt) cc_final: 0.8646 (mttt) REVERT: d 392 TYR cc_start: 0.7842 (t80) cc_final: 0.7475 (t80) REVERT: d 393 ARG cc_start: 0.8809 (mtt180) cc_final: 0.8214 (mtm-85) REVERT: d 394 ASP cc_start: 0.8731 (t70) cc_final: 0.7844 (t0) REVERT: d 396 LEU cc_start: 0.8989 (mt) cc_final: 0.8444 (mt) REVERT: d 398 THR cc_start: 0.8901 (m) cc_final: 0.8447 (p) REVERT: d 425 LEU cc_start: 0.8908 (mt) cc_final: 0.8707 (mt) REVERT: d 432 ARG cc_start: 0.7823 (ptt180) cc_final: 0.7087 (ptt180) REVERT: d 435 HIS cc_start: 0.8365 (p-80) cc_final: 0.7965 (p-80) REVERT: d 437 ILE cc_start: 0.8911 (mt) cc_final: 0.8390 (mt) REVERT: d 441 MET cc_start: 0.8821 (mtp) cc_final: 0.8323 (mtp) REVERT: d 451 ILE cc_start: 0.8697 (tp) cc_final: 0.8457 (tp) REVERT: d 453 LYS cc_start: 0.8611 (tttt) cc_final: 0.7735 (tptp) REVERT: d 458 GLN cc_start: 0.8521 (mm-40) cc_final: 0.8005 (mm-40) REVERT: d 459 MET cc_start: 0.8987 (mtm) cc_final: 0.7716 (mtm) REVERT: d 488 ILE cc_start: 0.8528 (mm) cc_final: 0.7991 (pt) REVERT: d 501 HIS cc_start: 0.8395 (t70) cc_final: 0.7911 (t70) REVERT: d 506 MET cc_start: 0.7773 (mmp) cc_final: 0.7471 (mmp) REVERT: d 518 ILE cc_start: 0.8201 (mm) cc_final: 0.7794 (mp) REVERT: d 524 GLN cc_start: 0.8715 (tp40) cc_final: 0.8042 (tp-100) REVERT: d 536 GLN cc_start: 0.9162 (tm-30) cc_final: 0.8933 (pp30) REVERT: d 550 THR cc_start: 0.8827 (m) cc_final: 0.8490 (m) REVERT: d 570 GLU cc_start: 0.7741 (mp0) cc_final: 0.7426 (mp0) REVERT: d 571 ARG cc_start: 0.8247 (ptp90) cc_final: 0.8007 (ptp90) REVERT: b 42 LYS cc_start: 0.8283 (mptt) cc_final: 0.7542 (mmtm) REVERT: b 46 ASP cc_start: 0.7920 (m-30) cc_final: 0.7545 (m-30) REVERT: b 48 LYS cc_start: 0.9373 (mttt) cc_final: 0.8775 (mttm) REVERT: b 49 GLN cc_start: 0.8483 (mt0) cc_final: 0.8228 (mm110) REVERT: b 51 LEU cc_start: 0.9090 (mt) cc_final: 0.8803 (pp) REVERT: b 54 ASN cc_start: 0.8323 (m-40) cc_final: 0.7681 (t0) REVERT: b 55 LYS cc_start: 0.8139 (mttt) cc_final: 0.7593 (ttmm) REVERT: b 61 ASP cc_start: 0.8126 (t70) cc_final: 0.7793 (t70) REVERT: b 65 ARG cc_start: 0.8742 (mtt90) cc_final: 0.8129 (ttm-80) REVERT: b 69 MET cc_start: 0.8249 (mtp) cc_final: 0.7627 (mtp) REVERT: b 72 LYS cc_start: 0.8747 (mttt) cc_final: 0.8468 (ttmm) REVERT: b 80 PHE cc_start: 0.8358 (t80) cc_final: 0.7895 (t80) REVERT: b 90 LYS cc_start: 0.8523 (mmtt) cc_final: 0.7985 (mmtt) REVERT: b 91 ASN cc_start: 0.8352 (m110) cc_final: 0.7719 (m-40) REVERT: b 95 LYS cc_start: 0.8491 (mttt) cc_final: 0.7886 (mttt) REVERT: b 96 LYS cc_start: 0.8791 (mmmt) cc_final: 0.8216 (tppt) REVERT: b 137 ARG cc_start: 0.8171 (ttp-110) cc_final: 0.7678 (ttp-110) REVERT: b 141 SER cc_start: 0.9025 (t) cc_final: 0.8548 (p) REVERT: b 143 ARG cc_start: 0.7516 (mtm180) cc_final: 0.7173 (mtp-110) REVERT: b 151 MET cc_start: 0.7847 (mtm) cc_final: 0.7338 (mtm) REVERT: b 155 ILE cc_start: 0.9149 (mm) cc_final: 0.8945 (mm) REVERT: b 174 ILE cc_start: 0.8534 (mt) cc_final: 0.8247 (mt) REVERT: b 176 LYS cc_start: 0.8967 (mttt) cc_final: 0.8722 (mtpp) REVERT: b 183 GLU cc_start: 0.8617 (mp0) cc_final: 0.8364 (mp0) REVERT: b 186 GLU cc_start: 0.8163 (pm20) cc_final: 0.7551 (pm20) REVERT: b 187 MET cc_start: 0.8533 (mpp) cc_final: 0.8204 (mpp) REVERT: b 190 GLU cc_start: 0.8482 (mm-30) cc_final: 0.7954 (mm-30) REVERT: b 192 ILE cc_start: 0.8933 (mt) cc_final: 0.8676 (mt) REVERT: b 208 VAL cc_start: 0.8355 (t) cc_final: 0.8029 (p) REVERT: b 231 ASN cc_start: 0.8933 (t0) cc_final: 0.8599 (t0) REVERT: b 236 VAL cc_start: 0.7899 (t) cc_final: 0.7565 (p) REVERT: b 237 GLU cc_start: 0.8025 (mm-30) cc_final: 0.7692 (mm-30) REVERT: b 244 ILE cc_start: 0.8613 (mt) cc_final: 0.8123 (tp) REVERT: b 247 MET cc_start: 0.7056 (tmm) cc_final: 0.6209 (tmm) REVERT: b 250 ARG cc_start: 0.7413 (ttp-110) cc_final: 0.7157 (ttp80) REVERT: b 293 MET cc_start: 0.6260 (ttm) cc_final: 0.5306 (ttm) REVERT: b 294 ASP cc_start: 0.8285 (t0) cc_final: 0.7829 (t0) REVERT: b 297 HIS cc_start: 0.6988 (t70) cc_final: 0.6760 (t-90) REVERT: b 298 ARG cc_start: 0.7688 (tpp-160) cc_final: 0.7270 (mmm160) REVERT: b 302 ARG cc_start: 0.8257 (ptp-110) cc_final: 0.7830 (ptp90) REVERT: b 317 MET cc_start: 0.8612 (tpt) cc_final: 0.8154 (tpt) REVERT: b 321 GLN cc_start: 0.8189 (tt0) cc_final: 0.7484 (tm-30) REVERT: b 324 TRP cc_start: 0.8741 (t-100) cc_final: 0.8365 (t-100) REVERT: b 327 SER cc_start: 0.8269 (t) cc_final: 0.7872 (p) REVERT: b 337 LYS cc_start: 0.8851 (mptt) cc_final: 0.8122 (mptt) REVERT: b 341 ARG cc_start: 0.8489 (ptm-80) cc_final: 0.8077 (ptm-80) REVERT: b 354 LEU cc_start: 0.8307 (mm) cc_final: 0.7867 (mm) REVERT: b 355 GLN cc_start: 0.7821 (tm-30) cc_final: 0.7601 (pp30) REVERT: b 357 ILE cc_start: 0.8503 (mt) cc_final: 0.8161 (tp) REVERT: b 369 GLU cc_start: 0.7766 (tm-30) cc_final: 0.7527 (tm-30) REVERT: b 373 LYS cc_start: 0.8698 (mttt) cc_final: 0.8254 (mmmt) REVERT: b 384 MET cc_start: 0.8337 (pmm) cc_final: 0.7969 (pmm) REVERT: b 386 LYS cc_start: 0.8378 (mttt) cc_final: 0.7853 (mttt) REVERT: b 389 LYS cc_start: 0.8894 (mttt) cc_final: 0.8264 (mtpt) REVERT: b 390 LEU cc_start: 0.8608 (tp) cc_final: 0.8218 (tp) REVERT: b 391 GLU cc_start: 0.8459 (tp30) cc_final: 0.7961 (tp30) REVERT: b 396 LEU cc_start: 0.8473 (mt) cc_final: 0.8237 (mt) REVERT: b 398 ASN cc_start: 0.8978 (p0) cc_final: 0.8701 (p0) REVERT: b 410 GLN cc_start: 0.8518 (pt0) cc_final: 0.7917 (pp30) REVERT: b 417 ASP cc_start: 0.7842 (t70) cc_final: 0.7581 (t70) REVERT: b 426 GLN cc_start: 0.9151 (mt0) cc_final: 0.8436 (mm-40) REVERT: b 434 ASN cc_start: 0.8448 (m-40) cc_final: 0.8176 (m-40) REVERT: b 443 LEU cc_start: 0.9133 (mt) cc_final: 0.8760 (pp) REVERT: b 444 ASN cc_start: 0.8538 (m-40) cc_final: 0.7867 (m-40) REVERT: b 454 ASP cc_start: 0.7246 (t0) cc_final: 0.6339 (t0) REVERT: b 467 LYS cc_start: 0.9198 (mttt) cc_final: 0.8702 (mttt) REVERT: b 471 MET cc_start: 0.8379 (tpp) cc_final: 0.7818 (tpp) REVERT: b 482 HIS cc_start: 0.8264 (m-70) cc_final: 0.8052 (m-70) REVERT: b 483 MET cc_start: 0.8150 (mmm) cc_final: 0.7478 (mmm) REVERT: b 486 LEU cc_start: 0.8666 (mt) cc_final: 0.8414 (mt) REVERT: b 521 MET cc_start: 0.8393 (mmp) cc_final: 0.8190 (mmp) REVERT: b 552 LYS cc_start: 0.9118 (tttp) cc_final: 0.8579 (tptp) REVERT: b 556 GLN cc_start: 0.9073 (mt0) cc_final: 0.8439 (mp10) REVERT: b 559 LEU cc_start: 0.9153 (mt) cc_final: 0.8854 (tp) REVERT: b 567 ASN cc_start: 0.8307 (t0) cc_final: 0.8090 (t0) REVERT: b 626 LEU cc_start: 0.8958 (mt) cc_final: 0.8713 (mt) REVERT: b 629 LYS cc_start: 0.8506 (mttt) cc_final: 0.8058 (mttt) REVERT: b 636 LEU cc_start: 0.8015 (tp) cc_final: 0.7297 (tp) REVERT: b 647 SER cc_start: 0.8470 (m) cc_final: 0.8191 (p) REVERT: m 5 LEU cc_start: 0.7554 (tp) cc_final: 0.7259 (pp) REVERT: m 26 GLN cc_start: 0.7921 (tt0) cc_final: 0.7180 (mt0) REVERT: m 63 LYS cc_start: 0.9082 (mttt) cc_final: 0.8882 (mttt) REVERT: m 99 GLU cc_start: 0.8214 (pp20) cc_final: 0.7677 (pp20) REVERT: m 105 ASN cc_start: 0.8521 (m110) cc_final: 0.8222 (m110) REVERT: m 115 GLU cc_start: 0.8747 (tp30) cc_final: 0.8319 (tp30) REVERT: m 119 ASN cc_start: 0.7360 (t0) cc_final: 0.6204 (t0) REVERT: m 123 LEU cc_start: 0.8266 (tp) cc_final: 0.8061 (tp) REVERT: m 168 ARG cc_start: 0.8061 (ttp-170) cc_final: 0.7335 (ttp80) REVERT: m 203 GLN cc_start: 0.7481 (tp40) cc_final: 0.6483 (mm-40) REVERT: m 223 MET cc_start: 0.6586 (mmm) cc_final: 0.6199 (mmm) REVERT: m 229 ASP cc_start: 0.7839 (p0) cc_final: 0.7615 (p0) REVERT: m 238 ARG cc_start: 0.8288 (mtt180) cc_final: 0.7734 (mtm-85) REVERT: m 240 LYS cc_start: 0.8192 (mptt) cc_final: 0.7857 (mptt) REVERT: m 250 PHE cc_start: 0.7583 (p90) cc_final: 0.7257 (p90) REVERT: m 257 PHE cc_start: 0.7698 (t80) cc_final: 0.7417 (t80) REVERT: m 290 ARG cc_start: 0.8093 (ptt-90) cc_final: 0.7673 (ptt-90) REVERT: m 308 ILE cc_start: 0.8693 (mt) cc_final: 0.8246 (mm) REVERT: m 314 MET cc_start: 0.8072 (mmm) cc_final: 0.7570 (mmm) REVERT: m 333 ASP cc_start: 0.8216 (t70) cc_final: 0.7883 (t0) REVERT: m 341 TRP cc_start: 0.6678 (t60) cc_final: 0.6299 (t60) REVERT: m 360 LEU cc_start: 0.8794 (mt) cc_final: 0.8196 (pp) REVERT: m 361 GLN cc_start: 0.7636 (tp40) cc_final: 0.7239 (tm-30) REVERT: m 366 LYS cc_start: 0.8403 (ptmt) cc_final: 0.8120 (ptmt) REVERT: m 376 GLN cc_start: 0.7918 (tp-100) cc_final: 0.7717 (tp40) REVERT: m 380 GLN cc_start: 0.8743 (tp-100) cc_final: 0.8363 (tp40) REVERT: m 387 LEU cc_start: 0.8154 (tp) cc_final: 0.7834 (tp) REVERT: m 390 ASN cc_start: 0.8184 (t0) cc_final: 0.7784 (t0) REVERT: m 406 LYS cc_start: 0.8343 (mtpt) cc_final: 0.7387 (ttmm) REVERT: s 8 PHE cc_start: 0.6518 (p90) cc_final: 0.5400 (p90) REVERT: s 19 PHE cc_start: 0.7591 (m-80) cc_final: 0.7293 (m-80) REVERT: s 101 PHE cc_start: 0.7580 (m-80) cc_final: 0.7168 (m-10) REVERT: s 115 LYS cc_start: 0.8956 (mtmm) cc_final: 0.8644 (mtmm) REVERT: s 117 HIS cc_start: 0.8410 (m90) cc_final: 0.7853 (m90) REVERT: s 123 MET cc_start: 0.8454 (tpt) cc_final: 0.8199 (tpt) REVERT: s 133 ASN cc_start: 0.7941 (t0) cc_final: 0.7654 (t0) REVERT: a 71 LEU cc_start: 0.7949 (tp) cc_final: 0.7717 (tp) REVERT: a 149 ARG cc_start: 0.8977 (tmt170) cc_final: 0.8645 (ptm-80) REVERT: a 171 ASP cc_start: 0.8633 (m-30) cc_final: 0.8349 (m-30) REVERT: c 16 LYS cc_start: 0.8394 (mmtt) cc_final: 0.8113 (mmtt) REVERT: c 22 MET cc_start: 0.7660 (ttp) cc_final: 0.6986 (ttp) REVERT: c 25 LEU cc_start: 0.8665 (mt) cc_final: 0.8233 (mt) REVERT: c 30 LYS cc_start: 0.8062 (mtmt) cc_final: 0.7663 (mtmt) REVERT: c 33 ILE cc_start: 0.8870 (mt) cc_final: 0.8603 (mt) REVERT: c 64 THR cc_start: 0.7019 (t) cc_final: 0.6472 (p) REVERT: c 82 PHE cc_start: 0.8361 (m-10) cc_final: 0.7813 (m-10) REVERT: c 84 ASN cc_start: 0.8671 (m-40) cc_final: 0.8438 (m-40) REVERT: c 88 LEU cc_start: 0.7686 (tt) cc_final: 0.7478 (tt) REVERT: c 108 MET cc_start: 0.8587 (mtm) cc_final: 0.7997 (mtm) REVERT: c 110 MET cc_start: 0.8828 (mtm) cc_final: 0.8105 (mtm) REVERT: c 116 LEU cc_start: 0.8647 (mt) cc_final: 0.8390 (mt) REVERT: c 130 LEU cc_start: 0.7504 (mt) cc_final: 0.7244 (mt) REVERT: c 175 ASN cc_start: 0.8060 (m-40) cc_final: 0.7668 (m-40) outliers start: 2 outliers final: 0 residues processed: 1345 average time/residue: 0.2423 time to fit residues: 508.6668 Evaluate side-chains 1261 residues out of total 3756 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1261 time to evaluate : 1.136 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 416 random chunks: chunk 109 optimal weight: 10.0000 chunk 413 optimal weight: 0.5980 chunk 378 optimal weight: 2.9990 chunk 40 optimal weight: 4.9990 chunk 228 optimal weight: 0.5980 chunk 193 optimal weight: 1.9990 chunk 217 optimal weight: 3.9990 chunk 281 optimal weight: 0.5980 chunk 202 optimal weight: 0.2980 chunk 149 optimal weight: 4.9990 chunk 138 optimal weight: 0.9980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 536 GLN B 44 ASN B 225 ASN B 325 HIS M 278 HIS S 140 GLN ** A 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 80 HIS ** C 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 125 GLN d 268 HIS ** d 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 569 GLN ** d 581 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 255 GLN b 325 HIS m 36 GLN ** m 234 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 118 ASN ** a 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4221 r_free = 0.4221 target = 0.154733 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3794 r_free = 0.3794 target = 0.123679 restraints weight = 81822.911| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3857 r_free = 0.3857 target = 0.128342 restraints weight = 47409.051| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3902 r_free = 0.3902 target = 0.131683 restraints weight = 30668.310| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.3933 r_free = 0.3933 target = 0.133975 restraints weight = 21228.591| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.3955 r_free = 0.3955 target = 0.135595 restraints weight = 15738.412| |-----------------------------------------------------------------------------| r_work (final): 0.3940 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6957 moved from start: 0.3601 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.080 34336 Z= 0.134 Angle : 0.622 14.469 46482 Z= 0.325 Chirality : 0.044 0.222 5408 Planarity : 0.005 0.150 5858 Dihedral : 8.778 170.234 4596 Min Nonbonded Distance : 1.915 Molprobity Statistics. All-atom Clashscore : 13.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.03 % Favored : 96.97 % Rotamer: Outliers : 0.03 % Allowed : 0.37 % Favored : 99.60 % 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 are not related in a simple way. whole: 1.16 (0.13), residues: 4194 helix: 1.14 (0.11), residues: 2276 sheet: -0.19 (0.25), residues: 412 loop : 0.73 (0.18), residues: 1506 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG D 187 TYR 0.036 0.002 TYR b 593 PHE 0.044 0.001 PHE D 174 TRP 0.021 0.001 TRP c 78 HIS 0.012 0.001 HIS b 482 Details of bonding type rmsd covalent geometry : bond 0.00292 (34336) covalent geometry : angle 0.62195 (46482) hydrogen bonds : bond 0.03953 ( 1955) hydrogen bonds : angle 4.84111 ( 5697) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8388 Ramachandran restraints generated. 4194 Oldfield, 0 Emsley, 4194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1337 residues out of total 3756 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1336 time to evaluate : 1.055 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 19 GLN cc_start: 0.8959 (mt0) cc_final: 0.8475 (tm-30) REVERT: D 64 TYR cc_start: 0.7869 (t80) cc_final: 0.7632 (t80) REVERT: D 110 MET cc_start: 0.8008 (ptp) cc_final: 0.6651 (ttt) REVERT: D 138 PHE cc_start: 0.6699 (t80) cc_final: 0.6435 (t80) REVERT: D 152 MET cc_start: 0.8574 (ptt) cc_final: 0.7852 (ptt) REVERT: D 155 MET cc_start: 0.8313 (mtm) cc_final: 0.7829 (mtm) REVERT: D 157 HIS cc_start: 0.6792 (t-90) cc_final: 0.6090 (t-90) REVERT: D 170 MET cc_start: 0.6667 (mmm) cc_final: 0.6303 (mmm) REVERT: D 174 PHE cc_start: 0.8039 (m-80) cc_final: 0.7681 (m-80) REVERT: D 177 TYR cc_start: 0.7943 (m-80) cc_final: 0.7415 (m-80) REVERT: D 185 PHE cc_start: 0.8629 (t80) cc_final: 0.8251 (t80) REVERT: D 214 ASN cc_start: 0.7500 (t0) cc_final: 0.6909 (t0) REVERT: D 266 LEU cc_start: 0.8127 (tp) cc_final: 0.7907 (tp) REVERT: D 281 ASN cc_start: 0.9079 (t0) cc_final: 0.8759 (m-40) REVERT: D 304 CYS cc_start: 0.9025 (m) cc_final: 0.8787 (m) REVERT: D 306 GLN cc_start: 0.9119 (mm-40) cc_final: 0.8816 (mm-40) REVERT: D 307 LYS cc_start: 0.8626 (mmtt) cc_final: 0.8159 (mmtt) REVERT: D 327 MET cc_start: 0.7540 (tpp) cc_final: 0.6468 (tpp) REVERT: D 344 LEU cc_start: 0.8882 (tp) cc_final: 0.8635 (tp) REVERT: D 347 GLN cc_start: 0.9002 (tp-100) cc_final: 0.8671 (tp-100) REVERT: D 354 GLU cc_start: 0.8407 (pp20) cc_final: 0.8198 (pp20) REVERT: D 358 LEU cc_start: 0.9298 (tp) cc_final: 0.9017 (tp) REVERT: D 371 LYS cc_start: 0.9137 (mttt) cc_final: 0.8464 (mmtm) REVERT: D 373 LEU cc_start: 0.9196 (tp) cc_final: 0.8740 (pp) REVERT: D 374 MET cc_start: 0.8848 (pmm) cc_final: 0.8176 (pmm) REVERT: D 378 LYS cc_start: 0.9013 (mttt) cc_final: 0.8599 (mttt) REVERT: D 381 MET cc_start: 0.8255 (mtm) cc_final: 0.7983 (mtm) REVERT: D 392 TYR cc_start: 0.7986 (t80) cc_final: 0.7549 (t80) REVERT: D 394 ASP cc_start: 0.8471 (m-30) cc_final: 0.7512 (m-30) REVERT: D 395 GLU cc_start: 0.8087 (tp30) cc_final: 0.7424 (tp30) REVERT: D 432 ARG cc_start: 0.7556 (mtm180) cc_final: 0.7167 (mtm180) REVERT: D 437 ILE cc_start: 0.8670 (mt) cc_final: 0.8247 (mt) REVERT: D 441 MET cc_start: 0.8988 (mtp) cc_final: 0.8243 (mtp) REVERT: D 453 LYS cc_start: 0.8478 (tttt) cc_final: 0.7692 (tptp) REVERT: D 459 MET cc_start: 0.8927 (mtm) cc_final: 0.7790 (mtm) REVERT: D 488 ILE cc_start: 0.8584 (mm) cc_final: 0.8219 (pt) REVERT: D 495 HIS cc_start: 0.8179 (m-70) cc_final: 0.7743 (m-70) REVERT: D 501 HIS cc_start: 0.8321 (t70) cc_final: 0.7752 (t70) REVERT: D 524 GLN cc_start: 0.8814 (tp40) cc_final: 0.8202 (tp-100) REVERT: D 550 THR cc_start: 0.8261 (m) cc_final: 0.7994 (p) REVERT: D 552 LEU cc_start: 0.8466 (mt) cc_final: 0.8233 (pp) REVERT: D 571 ARG cc_start: 0.8272 (ptp90) cc_final: 0.8004 (ptp90) REVERT: B 43 LYS cc_start: 0.9058 (mtmt) cc_final: 0.8517 (mmtt) REVERT: B 46 ASP cc_start: 0.8316 (m-30) cc_final: 0.7713 (m-30) REVERT: B 48 LYS cc_start: 0.9305 (mttt) cc_final: 0.8741 (mttp) REVERT: B 49 GLN cc_start: 0.8772 (mt0) cc_final: 0.8148 (mm110) REVERT: B 54 ASN cc_start: 0.8341 (m-40) cc_final: 0.7799 (t0) REVERT: B 63 MET cc_start: 0.8053 (mmm) cc_final: 0.7727 (mmm) REVERT: B 69 MET cc_start: 0.8141 (mtp) cc_final: 0.7371 (mtp) REVERT: B 70 ILE cc_start: 0.8461 (mt) cc_final: 0.8261 (mt) REVERT: B 72 LYS cc_start: 0.8609 (mttt) cc_final: 0.8306 (ttmm) REVERT: B 74 LYS cc_start: 0.8255 (tptt) cc_final: 0.7953 (tptt) REVERT: B 80 PHE cc_start: 0.8308 (t80) cc_final: 0.7838 (t80) REVERT: B 90 LYS cc_start: 0.8645 (mmtt) cc_final: 0.7556 (ttmm) REVERT: B 91 ASN cc_start: 0.8252 (m110) cc_final: 0.7658 (m110) REVERT: B 93 GLU cc_start: 0.8475 (pm20) cc_final: 0.8075 (pm20) REVERT: B 94 ILE cc_start: 0.8801 (mt) cc_final: 0.8420 (mm) REVERT: B 95 LYS cc_start: 0.8578 (mttt) cc_final: 0.7840 (mttt) REVERT: B 96 LYS cc_start: 0.9017 (mmtm) cc_final: 0.8339 (mmmm) REVERT: B 137 ARG cc_start: 0.7998 (mtp180) cc_final: 0.7106 (ttm-80) REVERT: B 140 SER cc_start: 0.8533 (p) cc_final: 0.8322 (p) REVERT: B 141 SER cc_start: 0.8925 (t) cc_final: 0.8401 (p) REVERT: B 151 MET cc_start: 0.8092 (mtm) cc_final: 0.7647 (mtm) REVERT: B 169 ASN cc_start: 0.8466 (m110) cc_final: 0.8033 (m-40) REVERT: B 176 LYS cc_start: 0.8553 (mtpp) cc_final: 0.8330 (mtpp) REVERT: B 181 ASP cc_start: 0.7327 (t0) cc_final: 0.6917 (t0) REVERT: B 190 GLU cc_start: 0.8611 (mm-30) cc_final: 0.8066 (mm-30) REVERT: B 192 ILE cc_start: 0.8878 (mt) cc_final: 0.8676 (mt) REVERT: B 231 ASN cc_start: 0.8763 (t0) cc_final: 0.8484 (t0) REVERT: B 236 VAL cc_start: 0.7969 (t) cc_final: 0.7649 (p) REVERT: B 237 GLU cc_start: 0.8151 (mm-30) cc_final: 0.7693 (mm-30) REVERT: B 247 MET cc_start: 0.7253 (tmm) cc_final: 0.6247 (tmm) REVERT: B 250 ARG cc_start: 0.7583 (ttm110) cc_final: 0.7044 (ttm110) REVERT: B 293 MET cc_start: 0.6624 (ttm) cc_final: 0.5540 (ttm) REVERT: B 298 ARG cc_start: 0.8084 (tpp-160) cc_final: 0.7281 (mmm160) REVERT: B 321 GLN cc_start: 0.8159 (tt0) cc_final: 0.7672 (tp40) REVERT: B 341 ARG cc_start: 0.8465 (ptm-80) cc_final: 0.8155 (ptm-80) REVERT: B 346 ASN cc_start: 0.7652 (p0) cc_final: 0.7246 (p0) REVERT: B 350 GLN cc_start: 0.7924 (mt0) cc_final: 0.7145 (mt0) REVERT: B 353 VAL cc_start: 0.7687 (t) cc_final: 0.7376 (m) REVERT: B 354 LEU cc_start: 0.8102 (mm) cc_final: 0.7794 (mm) REVERT: B 360 MET cc_start: 0.8124 (ttm) cc_final: 0.7839 (ttm) REVERT: B 363 GLN cc_start: 0.8234 (mm110) cc_final: 0.7951 (mm-40) REVERT: B 367 MET cc_start: 0.7840 (mtp) cc_final: 0.7094 (mtp) REVERT: B 368 PHE cc_start: 0.8637 (m-80) cc_final: 0.8246 (m-10) REVERT: B 369 GLU cc_start: 0.7816 (tm-30) cc_final: 0.7548 (tm-30) REVERT: B 375 PHE cc_start: 0.8486 (m-80) cc_final: 0.7834 (m-80) REVERT: B 384 MET cc_start: 0.8319 (pmm) cc_final: 0.7946 (pmm) REVERT: B 386 LYS cc_start: 0.8319 (mttt) cc_final: 0.7689 (mttt) REVERT: B 388 LEU cc_start: 0.8397 (mm) cc_final: 0.8125 (mm) REVERT: B 389 LYS cc_start: 0.8865 (mttt) cc_final: 0.8187 (mtpt) REVERT: B 391 GLU cc_start: 0.8594 (tp30) cc_final: 0.8153 (tp30) REVERT: B 396 LEU cc_start: 0.8448 (mt) cc_final: 0.8206 (mt) REVERT: B 406 LEU cc_start: 0.9019 (mt) cc_final: 0.8794 (mt) REVERT: B 407 ARG cc_start: 0.8641 (mtm-85) cc_final: 0.7981 (ptp-110) REVERT: B 410 GLN cc_start: 0.8545 (pt0) cc_final: 0.8298 (pt0) REVERT: B 433 THR cc_start: 0.8740 (t) cc_final: 0.8436 (p) REVERT: B 434 ASN cc_start: 0.8373 (m-40) cc_final: 0.8118 (m-40) REVERT: B 436 LEU cc_start: 0.8771 (pp) cc_final: 0.8536 (pp) REVERT: B 437 GLU cc_start: 0.8105 (pm20) cc_final: 0.7765 (tm-30) REVERT: B 444 ASN cc_start: 0.8462 (m-40) cc_final: 0.8137 (m-40) REVERT: B 463 VAL cc_start: 0.8935 (t) cc_final: 0.7841 (t) REVERT: B 466 LYS cc_start: 0.8870 (pttt) cc_final: 0.8130 (pttp) REVERT: B 467 LYS cc_start: 0.9064 (mttt) cc_final: 0.8524 (mttt) REVERT: B 471 MET cc_start: 0.8237 (tpp) cc_final: 0.7826 (tpp) REVERT: B 483 MET cc_start: 0.7718 (mmm) cc_final: 0.7027 (mmm) REVERT: B 485 LYS cc_start: 0.8581 (pttt) cc_final: 0.8305 (pttm) REVERT: B 486 LEU cc_start: 0.8498 (mt) cc_final: 0.8242 (mt) REVERT: B 521 MET cc_start: 0.8445 (mmp) cc_final: 0.8014 (mmp) REVERT: B 556 GLN cc_start: 0.9162 (mt0) cc_final: 0.8922 (mp10) REVERT: B 559 LEU cc_start: 0.9331 (mt) cc_final: 0.9112 (tp) REVERT: B 561 LEU cc_start: 0.8351 (mt) cc_final: 0.7826 (mm) REVERT: B 626 LEU cc_start: 0.9051 (mt) cc_final: 0.8564 (mt) REVERT: B 629 LYS cc_start: 0.8533 (mttt) cc_final: 0.8091 (mttt) REVERT: B 636 LEU cc_start: 0.7904 (tp) cc_final: 0.7162 (tp) REVERT: B 638 ASN cc_start: 0.8478 (t0) cc_final: 0.8218 (t0) REVERT: B 647 SER cc_start: 0.8460 (m) cc_final: 0.8199 (p) REVERT: M 26 GLN cc_start: 0.8033 (tt0) cc_final: 0.7263 (mt0) REVERT: M 41 ASP cc_start: 0.8231 (t0) cc_final: 0.8006 (t0) REVERT: M 57 ILE cc_start: 0.8069 (mt) cc_final: 0.7783 (mm) REVERT: M 63 LYS cc_start: 0.8935 (mttt) cc_final: 0.8390 (mmmt) REVERT: M 99 GLU cc_start: 0.8286 (pp20) cc_final: 0.7774 (pp20) REVERT: M 105 ASN cc_start: 0.8416 (m-40) cc_final: 0.7891 (p0) REVERT: M 115 GLU cc_start: 0.8694 (tp30) cc_final: 0.8263 (tp30) REVERT: M 119 ASN cc_start: 0.7247 (t0) cc_final: 0.5737 (t0) REVERT: M 135 LYS cc_start: 0.8804 (mmtt) cc_final: 0.8269 (mmtt) REVERT: M 168 ARG cc_start: 0.8117 (ttp-170) cc_final: 0.7715 (ttp-170) REVERT: M 222 PHE cc_start: 0.8203 (m-80) cc_final: 0.7654 (m-80) REVERT: M 223 MET cc_start: 0.7262 (mmp) cc_final: 0.6674 (mmp) REVERT: M 238 ARG cc_start: 0.8397 (mtt180) cc_final: 0.7824 (mtm-85) REVERT: M 268 ASN cc_start: 0.7908 (t0) cc_final: 0.7696 (t0) REVERT: M 275 TYR cc_start: 0.8208 (p90) cc_final: 0.7947 (p90) REVERT: M 290 ARG cc_start: 0.7861 (ptt-90) cc_final: 0.7656 (ptt-90) REVERT: M 308 ILE cc_start: 0.8703 (mt) cc_final: 0.8292 (mm) REVERT: M 314 MET cc_start: 0.8033 (mmm) cc_final: 0.7543 (mmm) REVERT: M 333 ASP cc_start: 0.7654 (t70) cc_final: 0.7352 (t0) REVERT: M 341 TRP cc_start: 0.6610 (t60) cc_final: 0.6256 (t60) REVERT: M 359 ASN cc_start: 0.8064 (m110) cc_final: 0.7653 (m-40) REVERT: M 380 GLN cc_start: 0.8573 (mm110) cc_final: 0.8134 (mp10) REVERT: M 387 LEU cc_start: 0.8225 (tp) cc_final: 0.7420 (tp) REVERT: M 390 ASN cc_start: 0.8682 (t0) cc_final: 0.8385 (t0) REVERT: M 403 LYS cc_start: 0.8534 (mmtm) cc_final: 0.8266 (mmtm) REVERT: S 8 PHE cc_start: 0.6797 (p90) cc_final: 0.5681 (p90) REVERT: S 19 PHE cc_start: 0.7582 (m-80) cc_final: 0.7141 (m-80) REVERT: S 31 ILE cc_start: 0.8343 (tp) cc_final: 0.7825 (pt) REVERT: S 50 LEU cc_start: 0.8454 (tp) cc_final: 0.8236 (tt) REVERT: S 75 PHE cc_start: 0.7546 (m-80) cc_final: 0.7208 (m-80) REVERT: S 101 PHE cc_start: 0.6961 (m-80) cc_final: 0.6520 (m-80) REVERT: S 113 VAL cc_start: 0.8882 (p) cc_final: 0.8023 (p) REVERT: S 115 LYS cc_start: 0.8927 (mtmm) cc_final: 0.8558 (mtmm) REVERT: S 117 HIS cc_start: 0.8325 (m90) cc_final: 0.7623 (m90) REVERT: A 78 TRP cc_start: 0.7697 (m-10) cc_final: 0.7389 (m-10) REVERT: C 19 ARG cc_start: 0.7467 (mtm180) cc_final: 0.7055 (mtm180) REVERT: C 22 MET cc_start: 0.7521 (ttp) cc_final: 0.6941 (ttp) REVERT: C 33 ILE cc_start: 0.8843 (mt) cc_final: 0.8440 (mt) REVERT: C 52 ASN cc_start: 0.7419 (m110) cc_final: 0.7192 (m110) REVERT: C 82 PHE cc_start: 0.8307 (m-10) cc_final: 0.7867 (m-10) REVERT: C 84 ASN cc_start: 0.8370 (m110) cc_final: 0.7532 (m-40) REVERT: C 86 GLN cc_start: 0.7372 (mp10) cc_final: 0.7065 (mp10) REVERT: C 93 ASP cc_start: 0.8066 (t70) cc_final: 0.7843 (t70) REVERT: C 107 LEU cc_start: 0.8333 (tp) cc_final: 0.7881 (tp) REVERT: C 108 MET cc_start: 0.8531 (mtm) cc_final: 0.8059 (mtm) REVERT: C 110 MET cc_start: 0.8759 (mtm) cc_final: 0.8236 (mtm) REVERT: C 116 LEU cc_start: 0.8471 (mt) cc_final: 0.8165 (mt) REVERT: C 120 VAL cc_start: 0.7812 (m) cc_final: 0.7399 (p) REVERT: C 127 LYS cc_start: 0.6920 (mttt) cc_final: 0.6364 (mtpt) REVERT: C 130 LEU cc_start: 0.7675 (mt) cc_final: 0.7381 (mt) REVERT: C 134 MET cc_start: 0.7120 (mmm) cc_final: 0.6391 (mmt) REVERT: C 138 GLU cc_start: 0.7968 (tt0) cc_final: 0.7516 (tt0) REVERT: C 166 LEU cc_start: 0.9130 (mt) cc_final: 0.8898 (mt) REVERT: C 167 TYR cc_start: 0.7854 (m-10) cc_final: 0.7402 (m-10) REVERT: C 171 ASP cc_start: 0.7920 (m-30) cc_final: 0.7551 (m-30) REVERT: C 175 ASN cc_start: 0.8098 (m-40) cc_final: 0.7726 (m-40) REVERT: d 13 MET cc_start: 0.4776 (mpp) cc_final: 0.4526 (mpp) REVERT: d 19 GLN cc_start: 0.8842 (mt0) cc_final: 0.8408 (tm-30) REVERT: d 20 ASP cc_start: 0.8627 (m-30) cc_final: 0.8253 (m-30) REVERT: d 25 ILE cc_start: 0.8214 (pt) cc_final: 0.7995 (pt) REVERT: d 64 TYR cc_start: 0.8139 (t80) cc_final: 0.7729 (t80) REVERT: d 110 MET cc_start: 0.7989 (ptp) cc_final: 0.6991 (ttt) REVERT: d 126 TYR cc_start: 0.8202 (m-80) cc_final: 0.7745 (m-80) REVERT: d 138 PHE cc_start: 0.6790 (t80) cc_final: 0.6502 (t80) REVERT: d 152 MET cc_start: 0.8439 (ptt) cc_final: 0.7696 (ptt) REVERT: d 155 MET cc_start: 0.8114 (mtm) cc_final: 0.7839 (mtm) REVERT: d 157 HIS cc_start: 0.6722 (t-90) cc_final: 0.6059 (t-90) REVERT: d 159 LYS cc_start: 0.8240 (mmtt) cc_final: 0.7665 (tppt) REVERT: d 161 TYR cc_start: 0.7596 (m-10) cc_final: 0.7374 (m-10) REVERT: d 164 LYS cc_start: 0.8098 (ptpt) cc_final: 0.7467 (mtmm) REVERT: d 170 MET cc_start: 0.7066 (mmt) cc_final: 0.6709 (mmt) REVERT: d 174 PHE cc_start: 0.8221 (m-80) cc_final: 0.7870 (m-80) REVERT: d 177 TYR cc_start: 0.7650 (m-80) cc_final: 0.7245 (m-80) REVERT: d 185 PHE cc_start: 0.8684 (t80) cc_final: 0.8304 (t80) REVERT: d 187 ARG cc_start: 0.8945 (mpp80) cc_final: 0.8611 (mtt180) REVERT: d 194 ASP cc_start: 0.7320 (t70) cc_final: 0.7029 (p0) REVERT: d 221 LEU cc_start: 0.8551 (mp) cc_final: 0.8301 (mp) REVERT: d 281 ASN cc_start: 0.8686 (p0) cc_final: 0.8477 (p0) REVERT: d 303 LEU cc_start: 0.9069 (tp) cc_final: 0.8575 (tp) REVERT: d 304 CYS cc_start: 0.8981 (m) cc_final: 0.8698 (m) REVERT: d 306 GLN cc_start: 0.9078 (mm-40) cc_final: 0.8635 (mm-40) REVERT: d 307 LYS cc_start: 0.8737 (mmtt) cc_final: 0.8209 (mmtt) REVERT: d 327 MET cc_start: 0.7649 (tpp) cc_final: 0.6670 (tpp) REVERT: d 336 LYS cc_start: 0.8400 (pttm) cc_final: 0.8162 (pttm) REVERT: d 341 HIS cc_start: 0.8574 (m90) cc_final: 0.8246 (m90) REVERT: d 344 LEU cc_start: 0.8955 (tp) cc_final: 0.8736 (tp) REVERT: d 347 GLN cc_start: 0.8982 (tp-100) cc_final: 0.8598 (tp40) REVERT: d 354 GLU cc_start: 0.8525 (pp20) cc_final: 0.8263 (pp20) REVERT: d 370 LYS cc_start: 0.8933 (mptt) cc_final: 0.8607 (mmtt) REVERT: d 374 MET cc_start: 0.8984 (pmm) cc_final: 0.8037 (pmm) REVERT: d 375 GLU cc_start: 0.8977 (pm20) cc_final: 0.8288 (pm20) REVERT: d 377 VAL cc_start: 0.9077 (t) cc_final: 0.8781 (t) REVERT: d 378 LYS cc_start: 0.8959 (mttt) cc_final: 0.8627 (mttt) REVERT: d 392 TYR cc_start: 0.7858 (t80) cc_final: 0.7479 (t80) REVERT: d 393 ARG cc_start: 0.8793 (mtt180) cc_final: 0.8115 (mtt90) REVERT: d 394 ASP cc_start: 0.8723 (t70) cc_final: 0.7796 (t0) REVERT: d 396 LEU cc_start: 0.8989 (mt) cc_final: 0.8462 (mt) REVERT: d 398 THR cc_start: 0.8867 (m) cc_final: 0.8531 (p) REVERT: d 432 ARG cc_start: 0.7803 (ptt180) cc_final: 0.7110 (ptt180) REVERT: d 435 HIS cc_start: 0.8417 (p-80) cc_final: 0.8021 (p-80) REVERT: d 437 ILE cc_start: 0.8966 (mt) cc_final: 0.8465 (mt) REVERT: d 441 MET cc_start: 0.8790 (mtp) cc_final: 0.8242 (mtp) REVERT: d 453 LYS cc_start: 0.8633 (tttt) cc_final: 0.7723 (tptp) REVERT: d 458 GLN cc_start: 0.8528 (mm-40) cc_final: 0.8012 (mm-40) REVERT: d 459 MET cc_start: 0.8977 (mtm) cc_final: 0.7690 (mtm) REVERT: d 488 ILE cc_start: 0.8509 (mm) cc_final: 0.8075 (pt) REVERT: d 501 HIS cc_start: 0.8398 (t70) cc_final: 0.7947 (t70) REVERT: d 506 MET cc_start: 0.7755 (mmp) cc_final: 0.7481 (mmp) REVERT: d 518 ILE cc_start: 0.8215 (mm) cc_final: 0.7801 (mp) REVERT: d 524 GLN cc_start: 0.8728 (tp40) cc_final: 0.8040 (tp-100) REVERT: d 550 THR cc_start: 0.8778 (m) cc_final: 0.8448 (m) REVERT: b 40 ASP cc_start: 0.8629 (p0) cc_final: 0.8423 (p0) REVERT: b 42 LYS cc_start: 0.8314 (mptt) cc_final: 0.7588 (mmtm) REVERT: b 43 LYS cc_start: 0.8957 (mtmt) cc_final: 0.8324 (mmtp) REVERT: b 46 ASP cc_start: 0.7934 (m-30) cc_final: 0.7411 (m-30) REVERT: b 48 LYS cc_start: 0.9383 (mttt) cc_final: 0.8839 (mttm) REVERT: b 51 LEU cc_start: 0.9085 (mt) cc_final: 0.8827 (pp) REVERT: b 55 LYS cc_start: 0.8131 (mttt) cc_final: 0.7850 (mmmm) REVERT: b 61 ASP cc_start: 0.8095 (t70) cc_final: 0.7859 (t70) REVERT: b 65 ARG cc_start: 0.8769 (mtt90) cc_final: 0.8300 (ttm110) REVERT: b 69 MET cc_start: 0.8236 (mtp) cc_final: 0.7525 (mtp) REVERT: b 72 LYS cc_start: 0.8732 (mttt) cc_final: 0.8487 (ttmm) REVERT: b 74 LYS cc_start: 0.8723 (tptt) cc_final: 0.8281 (mmmm) REVERT: b 80 PHE cc_start: 0.8352 (t80) cc_final: 0.7896 (t80) REVERT: b 90 LYS cc_start: 0.8513 (mmtt) cc_final: 0.7846 (mmmt) REVERT: b 91 ASN cc_start: 0.8395 (m110) cc_final: 0.7779 (m-40) REVERT: b 95 LYS cc_start: 0.8496 (mttt) cc_final: 0.7915 (mttt) REVERT: b 96 LYS cc_start: 0.8790 (mmmt) cc_final: 0.8271 (tppt) REVERT: b 132 ARG cc_start: 0.8273 (mtm-85) cc_final: 0.7998 (ttp-110) REVERT: b 137 ARG cc_start: 0.8215 (ttp-110) cc_final: 0.7665 (ttp-110) REVERT: b 141 SER cc_start: 0.9038 (t) cc_final: 0.8551 (p) REVERT: b 143 ARG cc_start: 0.7494 (mtm180) cc_final: 0.7146 (mtp-110) REVERT: b 151 MET cc_start: 0.7836 (mtm) cc_final: 0.7328 (mtm) REVERT: b 166 VAL cc_start: 0.8976 (t) cc_final: 0.8717 (t) REVERT: b 174 ILE cc_start: 0.8558 (mt) cc_final: 0.8288 (mt) REVERT: b 175 GLN cc_start: 0.8419 (tm-30) cc_final: 0.8195 (tm-30) REVERT: b 176 LYS cc_start: 0.8958 (mttt) cc_final: 0.8709 (mtpp) REVERT: b 183 GLU cc_start: 0.8618 (mp0) cc_final: 0.8408 (mp0) REVERT: b 185 LYS cc_start: 0.8501 (ttmt) cc_final: 0.8279 (ttmt) REVERT: b 190 GLU cc_start: 0.8464 (mm-30) cc_final: 0.7979 (mm-30) REVERT: b 192 ILE cc_start: 0.8925 (mt) cc_final: 0.8664 (mt) REVERT: b 208 VAL cc_start: 0.8345 (t) cc_final: 0.8028 (p) REVERT: b 236 VAL cc_start: 0.7965 (t) cc_final: 0.7631 (p) REVERT: b 237 GLU cc_start: 0.8035 (mm-30) cc_final: 0.7723 (mm-30) REVERT: b 244 ILE cc_start: 0.8678 (mt) cc_final: 0.8108 (tp) REVERT: b 247 MET cc_start: 0.7121 (tmm) cc_final: 0.6500 (tmm) REVERT: b 293 MET cc_start: 0.6253 (ttm) cc_final: 0.5304 (ttm) REVERT: b 294 ASP cc_start: 0.8281 (t0) cc_final: 0.7759 (t0) REVERT: b 297 HIS cc_start: 0.6930 (t70) cc_final: 0.6634 (t-90) REVERT: b 298 ARG cc_start: 0.7673 (tpp-160) cc_final: 0.7284 (mmm160) REVERT: b 302 ARG cc_start: 0.8263 (ptp-110) cc_final: 0.7827 (ptp90) REVERT: b 317 MET cc_start: 0.8615 (tpt) cc_final: 0.8161 (tpt) REVERT: b 321 GLN cc_start: 0.8224 (tt0) cc_final: 0.7406 (tm-30) REVERT: b 324 TRP cc_start: 0.8793 (t-100) cc_final: 0.8485 (t-100) REVERT: b 327 SER cc_start: 0.8330 (t) cc_final: 0.7840 (p) REVERT: b 334 ILE cc_start: 0.8926 (tp) cc_final: 0.8573 (tp) REVERT: b 336 SER cc_start: 0.9136 (p) cc_final: 0.8898 (p) REVERT: b 337 LYS cc_start: 0.8841 (mptt) cc_final: 0.8378 (mppt) REVERT: b 341 ARG cc_start: 0.8459 (ptm-80) cc_final: 0.8065 (ptm-80) REVERT: b 348 GLU cc_start: 0.7828 (mp0) cc_final: 0.7523 (mp0) REVERT: b 354 LEU cc_start: 0.8326 (mm) cc_final: 0.7893 (mm) REVERT: b 357 ILE cc_start: 0.8553 (mt) cc_final: 0.8072 (tt) REVERT: b 368 PHE cc_start: 0.8738 (m-80) cc_final: 0.8127 (m-10) REVERT: b 369 GLU cc_start: 0.7798 (tm-30) cc_final: 0.7552 (tm-30) REVERT: b 373 LYS cc_start: 0.8697 (mttt) cc_final: 0.8306 (mmmt) REVERT: b 384 MET cc_start: 0.8342 (pmm) cc_final: 0.7998 (pmm) REVERT: b 386 LYS cc_start: 0.8376 (mttt) cc_final: 0.7850 (mttt) REVERT: b 389 LYS cc_start: 0.8901 (mttt) cc_final: 0.8281 (mtpt) REVERT: b 390 LEU cc_start: 0.8580 (tp) cc_final: 0.8204 (tp) REVERT: b 391 GLU cc_start: 0.8468 (tp30) cc_final: 0.7782 (tp30) REVERT: b 396 LEU cc_start: 0.8498 (mt) cc_final: 0.8256 (mt) REVERT: b 398 ASN cc_start: 0.9010 (p0) cc_final: 0.8717 (p0) REVERT: b 417 ASP cc_start: 0.8028 (t70) cc_final: 0.7675 (t0) REVERT: b 426 GLN cc_start: 0.9148 (mt0) cc_final: 0.8409 (mm110) REVERT: b 434 ASN cc_start: 0.8449 (m-40) cc_final: 0.8178 (m-40) REVERT: b 443 LEU cc_start: 0.9100 (mt) cc_final: 0.8779 (pp) REVERT: b 444 ASN cc_start: 0.8532 (m-40) cc_final: 0.7883 (m-40) REVERT: b 467 LYS cc_start: 0.9188 (mttt) cc_final: 0.8697 (mttt) REVERT: b 471 MET cc_start: 0.8371 (tpp) cc_final: 0.7833 (tpp) REVERT: b 482 HIS cc_start: 0.8308 (m-70) cc_final: 0.8073 (m90) REVERT: b 483 MET cc_start: 0.8059 (mmm) cc_final: 0.7430 (mmm) REVERT: b 486 LEU cc_start: 0.8672 (mt) cc_final: 0.8418 (mt) REVERT: b 521 MET cc_start: 0.8392 (mmp) cc_final: 0.8186 (mmp) REVERT: b 552 LYS cc_start: 0.9114 (tttp) cc_final: 0.8665 (tppt) REVERT: b 556 GLN cc_start: 0.9066 (mt0) cc_final: 0.8537 (mp10) REVERT: b 559 LEU cc_start: 0.9154 (mt) cc_final: 0.8870 (tp) REVERT: b 567 ASN cc_start: 0.8326 (t0) cc_final: 0.8087 (t0) REVERT: b 593 TYR cc_start: 0.8287 (m-80) cc_final: 0.7957 (m-80) REVERT: b 626 LEU cc_start: 0.8965 (mt) cc_final: 0.8710 (mt) REVERT: b 629 LYS cc_start: 0.8513 (mttt) cc_final: 0.8035 (mttt) REVERT: b 647 SER cc_start: 0.8495 (m) cc_final: 0.8229 (p) REVERT: m 26 GLN cc_start: 0.7893 (tt0) cc_final: 0.7144 (mt0) REVERT: m 42 VAL cc_start: 0.8878 (m) cc_final: 0.8488 (p) REVERT: m 63 LYS cc_start: 0.9085 (mttt) cc_final: 0.8878 (mttt) REVERT: m 99 GLU cc_start: 0.8212 (pp20) cc_final: 0.7696 (pp20) REVERT: m 105 ASN cc_start: 0.8551 (m110) cc_final: 0.8260 (m110) REVERT: m 115 GLU cc_start: 0.8746 (tp30) cc_final: 0.8252 (tp30) REVERT: m 119 ASN cc_start: 0.7420 (t0) cc_final: 0.6208 (t0) REVERT: m 123 LEU cc_start: 0.8281 (tp) cc_final: 0.8032 (tp) REVERT: m 168 ARG cc_start: 0.8059 (ttp-170) cc_final: 0.7519 (ttp80) REVERT: m 193 LYS cc_start: 0.9056 (ptmt) cc_final: 0.8623 (tptt) REVERT: m 203 GLN cc_start: 0.7475 (tp40) cc_final: 0.6497 (mm-40) REVERT: m 223 MET cc_start: 0.6620 (mmm) cc_final: 0.6220 (mmm) REVERT: m 229 ASP cc_start: 0.7851 (p0) cc_final: 0.7614 (p0) REVERT: m 238 ARG cc_start: 0.8315 (mtt180) cc_final: 0.7762 (mtm-85) REVERT: m 240 LYS cc_start: 0.8203 (mptt) cc_final: 0.7864 (mptt) REVERT: m 250 PHE cc_start: 0.7638 (p90) cc_final: 0.7292 (p90) REVERT: m 257 PHE cc_start: 0.7727 (t80) cc_final: 0.7406 (t80) REVERT: m 290 ARG cc_start: 0.7894 (ptt-90) cc_final: 0.7586 (ptt-90) REVERT: m 308 ILE cc_start: 0.8724 (mt) cc_final: 0.8187 (mm) REVERT: m 314 MET cc_start: 0.8042 (mmm) cc_final: 0.7520 (mmm) REVERT: m 333 ASP cc_start: 0.8260 (t70) cc_final: 0.7988 (t0) REVERT: m 341 TRP cc_start: 0.6673 (t60) cc_final: 0.6302 (t60) REVERT: m 342 ASP cc_start: 0.7653 (t0) cc_final: 0.7267 (t0) REVERT: m 360 LEU cc_start: 0.8774 (mt) cc_final: 0.8175 (pp) REVERT: m 361 GLN cc_start: 0.7626 (tp40) cc_final: 0.7256 (tm-30) REVERT: m 366 LYS cc_start: 0.8485 (ptmt) cc_final: 0.8185 (ptmt) REVERT: m 380 GLN cc_start: 0.8762 (tp-100) cc_final: 0.8381 (tp40) REVERT: m 390 ASN cc_start: 0.8210 (t0) cc_final: 0.7846 (t0) REVERT: m 406 LYS cc_start: 0.8316 (mtpt) cc_final: 0.7393 (ttmm) REVERT: s 8 PHE cc_start: 0.6489 (p90) cc_final: 0.5405 (p90) REVERT: s 19 PHE cc_start: 0.7606 (m-80) cc_final: 0.7305 (m-80) REVERT: s 91 GLN cc_start: 0.8305 (tp40) cc_final: 0.7771 (tp40) REVERT: s 101 PHE cc_start: 0.7573 (m-80) cc_final: 0.7179 (m-10) REVERT: s 115 LYS cc_start: 0.8939 (mtmm) cc_final: 0.8633 (mtmm) REVERT: s 117 HIS cc_start: 0.8410 (m90) cc_final: 0.7844 (m90) REVERT: s 123 MET cc_start: 0.8439 (tpt) cc_final: 0.8192 (tpt) REVERT: s 128 MET cc_start: 0.6575 (mmp) cc_final: 0.6174 (mmp) REVERT: s 133 ASN cc_start: 0.7929 (t0) cc_final: 0.7624 (t0) REVERT: a 71 LEU cc_start: 0.7897 (tp) cc_final: 0.7665 (tp) REVERT: a 149 ARG cc_start: 0.8966 (tmt170) cc_final: 0.8635 (ptm-80) REVERT: a 171 ASP cc_start: 0.8635 (m-30) cc_final: 0.8304 (m-30) REVERT: c 16 LYS cc_start: 0.8423 (mmtt) cc_final: 0.8152 (mmtt) REVERT: c 22 MET cc_start: 0.7686 (ttp) cc_final: 0.7094 (ttp) REVERT: c 25 LEU cc_start: 0.8696 (mt) cc_final: 0.8229 (mt) REVERT: c 30 LYS cc_start: 0.8073 (mtmt) cc_final: 0.7713 (mtmt) REVERT: c 33 ILE cc_start: 0.8869 (mt) cc_final: 0.8529 (mt) REVERT: c 58 TYR cc_start: 0.7755 (t80) cc_final: 0.7478 (t80) REVERT: c 64 THR cc_start: 0.7080 (t) cc_final: 0.6522 (p) REVERT: c 82 PHE cc_start: 0.8388 (m-10) cc_final: 0.7843 (m-10) REVERT: c 84 ASN cc_start: 0.8676 (m-40) cc_final: 0.8440 (m-40) REVERT: c 108 MET cc_start: 0.8548 (mtm) cc_final: 0.7965 (mtm) REVERT: c 110 MET cc_start: 0.8829 (mtm) cc_final: 0.8106 (mtm) REVERT: c 116 LEU cc_start: 0.8651 (mt) cc_final: 0.8425 (mt) REVERT: c 167 TYR cc_start: 0.8016 (m-80) cc_final: 0.7803 (m-80) REVERT: c 175 ASN cc_start: 0.8006 (m-40) cc_final: 0.7717 (m-40) outliers start: 1 outliers final: 0 residues processed: 1337 average time/residue: 0.2235 time to fit residues: 468.4148 Evaluate side-chains 1257 residues out of total 3756 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1257 time to evaluate : 1.223 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 416 random chunks: chunk 392 optimal weight: 7.9990 chunk 218 optimal weight: 5.9990 chunk 190 optimal weight: 0.0470 chunk 42 optimal weight: 2.9990 chunk 78 optimal weight: 0.9990 chunk 311 optimal weight: 0.2980 chunk 57 optimal weight: 0.9990 chunk 118 optimal weight: 0.7980 chunk 300 optimal weight: 1.9990 chunk 7 optimal weight: 0.0670 chunk 257 optimal weight: 0.7980 overall best weight: 0.4016 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 78 ASN ** D 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 536 GLN B 44 ASN B 225 ASN B 419 GLN ** A 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 176 GLN ** C 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 78 ASN ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 268 HIS ** d 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 581 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 184 GLN b 246 HIS b 321 GLN m 36 GLN ** m 234 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 278 HIS s 118 ASN ** a 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4240 r_free = 0.4240 target = 0.156110 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3806 r_free = 0.3806 target = 0.124543 restraints weight = 80821.966| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3871 r_free = 0.3871 target = 0.129334 restraints weight = 46474.531| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3917 r_free = 0.3917 target = 0.132739 restraints weight = 30026.427| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 38)----------------| | r_work = 0.3949 r_free = 0.3949 target = 0.135158 restraints weight = 20760.379| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 39)----------------| | r_work = 0.3972 r_free = 0.3972 target = 0.136807 restraints weight = 15261.520| |-----------------------------------------------------------------------------| r_work (final): 0.3956 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6937 moved from start: 0.3752 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.072 34336 Z= 0.128 Angle : 0.637 9.975 46482 Z= 0.332 Chirality : 0.045 0.235 5408 Planarity : 0.005 0.226 5858 Dihedral : 8.667 173.582 4596 Min Nonbonded Distance : 1.976 Molprobity Statistics. All-atom Clashscore : 13.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.81 % Favored : 97.19 % Rotamer: Outliers : 0.03 % Allowed : 0.11 % Favored : 99.87 % 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 are not related in a simple way. whole: 1.17 (0.13), residues: 4194 helix: 1.12 (0.11), residues: 2286 sheet: -0.09 (0.26), residues: 412 loop : 0.76 (0.18), residues: 1496 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.018 0.001 ARG D 92 TYR 0.042 0.002 TYR b 593 PHE 0.046 0.002 PHE D 174 TRP 0.022 0.002 TRP c 78 HIS 0.012 0.001 HIS b 482 Details of bonding type rmsd covalent geometry : bond 0.00282 (34336) covalent geometry : angle 0.63675 (46482) hydrogen bonds : bond 0.03905 ( 1955) hydrogen bonds : angle 4.81430 ( 5697) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 9032.90 seconds wall clock time: 155 minutes 51.03 seconds (9351.03 seconds total)