Starting phenix.real_space_refine on Fri Jan 19 22:51:59 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ylu_33917/01_2024/7ylu_33917.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ylu_33917/01_2024/7ylu_33917.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.55 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ylu_33917/01_2024/7ylu_33917.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ylu_33917/01_2024/7ylu_33917.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ylu_33917/01_2024/7ylu_33917.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ylu_33917/01_2024/7ylu_33917.pdb" } resolution = 4.55 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.008 sd= 0.059 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: 4 Type Number sf(0) Gaussians S 325 5.16 5 C 41139 2.51 5 N 11365 2.21 5 O 12778 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "H GLU 247": "OE1" <-> "OE2" Residue "Z TYR 386": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/chem_data/mon_lib" Total number of atoms: 65607 Number of models: 1 Model: "" Number of chains: 17 Chain: "A" Number of atoms: 4103 Number of conformers: 1 Conformer: "" Number of residues, atoms: 543, 4103 Classifications: {'peptide': 543} Link IDs: {'PTRANS': 11, 'TRANS': 531} Chain: "B" Number of atoms: 3930 Number of conformers: 1 Conformer: "" Number of residues, atoms: 517, 3930 Classifications: {'peptide': 517} Link IDs: {'PTRANS': 10, 'TRANS': 506} Chain: "D" Number of atoms: 3985 Number of conformers: 1 Conformer: "" Number of residues, atoms: 521, 3985 Classifications: {'peptide': 521} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 506} Chain: "E" Number of atoms: 4068 Number of conformers: 1 Conformer: "" Number of residues, atoms: 528, 4068 Classifications: {'peptide': 528} Link IDs: {'PTRANS': 15, 'TRANS': 512} Chain: "G" Number of atoms: 3982 Number of conformers: 1 Conformer: "" Number of residues, atoms: 518, 3982 Classifications: {'peptide': 518} Link IDs: {'PTRANS': 19, 'TRANS': 498} Chain: "H" Number of atoms: 3969 Number of conformers: 1 Conformer: "" Number of residues, atoms: 519, 3969 Classifications: {'peptide': 519} Link IDs: {'PTRANS': 12, 'TRANS': 506} Chain: "Q" Number of atoms: 4125 Number of conformers: 1 Conformer: "" Number of residues, atoms: 543, 4125 Classifications: {'peptide': 543} Link IDs: {'PTRANS': 19, 'TRANS': 523} Chain: "Z" Number of atoms: 4110 Number of conformers: 1 Conformer: "" Number of residues, atoms: 534, 4110 Classifications: {'peptide': 534} Link IDs: {'PTRANS': 16, 'TRANS': 517} Chain: "a" Number of atoms: 4103 Number of conformers: 1 Conformer: "" Number of residues, atoms: 543, 4103 Classifications: {'peptide': 543} Link IDs: {'PTRANS': 11, 'TRANS': 531} Chain: "b" Number of atoms: 3930 Number of conformers: 1 Conformer: "" Number of residues, atoms: 517, 3930 Classifications: {'peptide': 517} Link IDs: {'PTRANS': 10, 'TRANS': 506} Chain: "d" Number of atoms: 3985 Number of conformers: 1 Conformer: "" Number of residues, atoms: 521, 3985 Classifications: {'peptide': 521} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 506} Chain: "e" Number of atoms: 4068 Number of conformers: 1 Conformer: "" Number of residues, atoms: 528, 4068 Classifications: {'peptide': 528} Link IDs: {'PTRANS': 15, 'TRANS': 512} Chain: "g" Number of atoms: 3982 Number of conformers: 1 Conformer: "" Number of residues, atoms: 518, 3982 Classifications: {'peptide': 518} Link IDs: {'PTRANS': 19, 'TRANS': 498} Chain: "h" Number of atoms: 3969 Number of conformers: 1 Conformer: "" Number of residues, atoms: 519, 3969 Classifications: {'peptide': 519} Link IDs: {'PTRANS': 12, 'TRANS': 506} Chain: "q" Number of atoms: 4125 Number of conformers: 1 Conformer: "" Number of residues, atoms: 543, 4125 Classifications: {'peptide': 543} Link IDs: {'PTRANS': 19, 'TRANS': 523} Chain: "z" Number of atoms: 4110 Number of conformers: 1 Conformer: "" Number of residues, atoms: 534, 4110 Classifications: {'peptide': 534} Link IDs: {'PTRANS': 16, 'TRANS': 517} Chain: "P" Number of atoms: 1063 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1063 Classifications: {'peptide': 132} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 3, 'TRANS': 126} Time building chain proxies: 26.71, per 1000 atoms: 0.41 Number of scatterers: 65607 At special positions: 0 Unit cell: (195.064, 210.88, 197.7, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 325 16.00 O 12778 8.00 N 11365 7.00 C 41139 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 - 3.50 Amino acid : False - 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: 21.52 Conformation dependent library (CDL) restraints added in 9.4 seconds 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 15970 Finding SS restraints... Secondary structure from input PDB file: 344 helices and 95 sheets defined 55.8% alpha, 11.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.42 Creating SS restraints... Processing helix chain 'A' and resid 22 through 42 removed outlier: 4.647A pdb=" N SER A 42 " --> pdb=" O ASN A 38 " (cutoff:3.500A) Processing helix chain 'A' and resid 65 through 73 Processing helix chain 'A' and resid 79 through 94 removed outlier: 4.013A pdb=" N LEU A 83 " --> pdb=" O ALA A 79 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N VAL A 84 " --> pdb=" O GLY A 80 " (cutoff:3.500A) Processing helix chain 'A' and resid 97 through 118 Processing helix chain 'A' and resid 121 through 143 Processing helix chain 'A' and resid 155 through 165 removed outlier: 3.860A pdb=" N ILE A 159 " --> pdb=" O THR A 155 " (cutoff:3.500A) Processing helix chain 'A' and resid 167 through 171 Processing helix chain 'A' and resid 172 through 187 removed outlier: 4.585A pdb=" N ASN A 178 " --> pdb=" O ASP A 174 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL A 187 " --> pdb=" O ALA A 183 " (cutoff:3.500A) Processing helix chain 'A' and resid 212 through 216 Processing helix chain 'A' and resid 266 through 290 removed outlier: 3.944A pdb=" N VAL A 281 " --> pdb=" O GLU A 277 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ILE A 288 " --> pdb=" O ARG A 284 " (cutoff:3.500A) Processing helix chain 'A' and resid 306 through 314 removed outlier: 4.111A pdb=" N PHE A 310 " --> pdb=" O CYS A 306 " (cutoff:3.500A) Processing helix chain 'A' and resid 322 through 333 Processing helix chain 'A' and resid 391 through 415 removed outlier: 3.637A pdb=" N SER A 415 " --> pdb=" O ARG A 411 " (cutoff:3.500A) Processing helix chain 'A' and resid 423 through 438 removed outlier: 3.832A pdb=" N THR A 438 " --> pdb=" O ASP A 434 " (cutoff:3.500A) Processing helix chain 'A' and resid 444 through 455 removed outlier: 3.520A pdb=" N LEU A 455 " --> pdb=" O PHE A 451 " (cutoff:3.500A) Processing helix chain 'A' and resid 456 through 466 Processing helix chain 'A' and resid 469 through 487 Processing helix chain 'A' and resid 512 through 516 Processing helix chain 'A' and resid 521 through 540 Processing helix chain 'B' and resid 14 through 35 removed outlier: 3.912A pdb=" N ALA B 26 " --> pdb=" O ALA B 22 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N GLY B 30 " --> pdb=" O ALA B 26 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N ASP B 31 " --> pdb=" O ILE B 27 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU B 32 " --> pdb=" O ALA B 28 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N VAL B 33 " --> pdb=" O VAL B 29 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N SER B 35 " --> pdb=" O ASP B 31 " (cutoff:3.500A) Processing helix chain 'B' and resid 59 through 67 Processing helix chain 'B' and resid 71 through 82 Processing helix chain 'B' and resid 82 through 88 removed outlier: 3.789A pdb=" N ASP B 86 " --> pdb=" O LYS B 82 " (cutoff:3.500A) Processing helix chain 'B' and resid 91 through 114 Processing helix chain 'B' and resid 117 through 139 Processing helix chain 'B' and resid 145 through 161 removed outlier: 3.543A pdb=" N PHE B 149 " --> pdb=" O ASP B 145 " (cutoff:3.500A) Processing helix chain 'B' and resid 164 through 168 removed outlier: 3.584A pdb=" N GLN B 168 " --> pdb=" O ILE B 165 " (cutoff:3.500A) Processing helix chain 'B' and resid 169 through 183 Processing helix chain 'B' and resid 189 through 191 No H-bonds generated for 'chain 'B' and resid 189 through 191' Processing helix chain 'B' and resid 202 through 206 Processing helix chain 'B' and resid 254 through 269 removed outlier: 3.697A pdb=" N LEU B 258 " --> pdb=" O SER B 254 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N MET B 269 " --> pdb=" O GLU B 265 " (cutoff:3.500A) Processing helix chain 'B' and resid 269 through 278 removed outlier: 4.022A pdb=" N SER B 277 " --> pdb=" O ILE B 273 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LYS B 278 " --> pdb=" O ALA B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 291 through 301 Processing helix chain 'B' and resid 311 through 322 Processing helix chain 'B' and resid 373 through 392 Processing helix chain 'B' and resid 393 through 396 Processing helix chain 'B' and resid 405 through 419 Processing helix chain 'B' and resid 423 through 448 removed outlier: 4.001A pdb=" N LEU B 428 " --> pdb=" O GLY B 424 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N ALA B 429 " --> pdb=" O LYS B 425 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N LEU B 440 " --> pdb=" O ALA B 436 " (cutoff:3.500A) Proline residue: B 441 - end of helix Processing helix chain 'B' and resid 451 through 465 Processing helix chain 'B' and resid 482 through 486 Processing helix chain 'B' and resid 491 through 510 Processing helix chain 'D' and resid 17 through 37 removed outlier: 3.559A pdb=" N ARG D 21 " --> pdb=" O PRO D 17 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N THR D 37 " --> pdb=" O ASP D 33 " (cutoff:3.500A) Processing helix chain 'D' and resid 60 through 69 removed outlier: 3.921A pdb=" N ALA D 69 " --> pdb=" O LEU D 65 " (cutoff:3.500A) Processing helix chain 'D' and resid 75 through 89 removed outlier: 3.986A pdb=" N VAL D 79 " --> pdb=" O ALA D 75 " (cutoff:3.500A) Processing helix chain 'D' and resid 92 through 113 removed outlier: 3.550A pdb=" N VAL D 97 " --> pdb=" O THR D 93 " (cutoff:3.500A) Processing helix chain 'D' and resid 116 through 139 Processing helix chain 'D' and resid 146 through 159 removed outlier: 3.665A pdb=" N LEU D 150 " --> pdb=" O ASP D 146 " (cutoff:3.500A) Processing helix chain 'D' and resid 166 through 183 Proline residue: D 172 - end of helix removed outlier: 4.009A pdb=" N ILE D 181 " --> pdb=" O SER D 177 " (cutoff:3.500A) Processing helix chain 'D' and resid 190 through 194 removed outlier: 3.716A pdb=" N ASP D 193 " --> pdb=" O ASP D 190 " (cutoff:3.500A) Processing helix chain 'D' and resid 256 through 281 Processing helix chain 'D' and resid 298 through 308 Processing helix chain 'D' and resid 317 through 328 removed outlier: 3.877A pdb=" N LYS D 326 " --> pdb=" O GLU D 322 " (cutoff:3.500A) Processing helix chain 'D' and resid 335 through 339 Processing helix chain 'D' and resid 340 through 344 Processing helix chain 'D' and resid 383 through 407 Processing helix chain 'D' and resid 415 through 430 removed outlier: 3.844A pdb=" N ARG D 430 " --> pdb=" O SER D 426 " (cutoff:3.500A) Processing helix chain 'D' and resid 431 through 433 No H-bonds generated for 'chain 'D' and resid 431 through 433' Processing helix chain 'D' and resid 434 through 448 removed outlier: 3.773A pdb=" N PHE D 438 " --> pdb=" O GLY D 434 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N GLU D 448 " --> pdb=" O ALA D 444 " (cutoff:3.500A) Processing helix chain 'D' and resid 448 through 458 Processing helix chain 'D' and resid 461 through 474 removed outlier: 3.617A pdb=" N VAL D 466 " --> pdb=" O SER D 462 " (cutoff:3.500A) Processing helix chain 'D' and resid 501 through 520 Processing helix chain 'E' and resid 45 through 63 removed outlier: 3.519A pdb=" N ILE E 60 " --> pdb=" O SER E 56 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ILE E 61 " --> pdb=" O VAL E 57 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N THR E 63 " --> pdb=" O SER E 59 " (cutoff:3.500A) Processing helix chain 'E' and resid 86 through 93 Processing helix chain 'E' and resid 98 through 115 removed outlier: 4.244A pdb=" N ASP E 113 " --> pdb=" O LYS E 109 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLU E 114 " --> pdb=" O SER E 110 " (cutoff:3.500A) Processing helix chain 'E' and resid 118 through 139 Processing helix chain 'E' and resid 142 through 165 Processing helix chain 'E' and resid 172 through 190 removed outlier: 3.979A pdb=" N SER E 190 " --> pdb=" O THR E 186 " (cutoff:3.500A) Processing helix chain 'E' and resid 191 through 195 removed outlier: 3.668A pdb=" N LYS E 195 " --> pdb=" O ILE E 192 " (cutoff:3.500A) Processing helix chain 'E' and resid 196 through 212 removed outlier: 4.462A pdb=" N PHE E 200 " --> pdb=" O ASP E 196 " (cutoff:3.500A) Processing helix chain 'E' and resid 220 through 222 No H-bonds generated for 'chain 'E' and resid 220 through 222' Processing helix chain 'E' and resid 233 through 237 removed outlier: 3.824A pdb=" N SER E 237 " --> pdb=" O ILE E 234 " (cutoff:3.500A) Processing helix chain 'E' and resid 291 through 317 Processing helix chain 'E' and resid 328 through 338 Processing helix chain 'E' and resid 347 through 359 Processing helix chain 'E' and resid 365 through 369 Processing helix chain 'E' and resid 370 through 374 removed outlier: 3.504A pdb=" N LEU E 374 " --> pdb=" O LYS E 371 " (cutoff:3.500A) Processing helix chain 'E' and resid 412 through 436 Processing helix chain 'E' and resid 444 through 459 removed outlier: 3.868A pdb=" N ASP E 459 " --> pdb=" O SER E 455 " (cutoff:3.500A) Processing helix chain 'E' and resid 460 through 462 No H-bonds generated for 'chain 'E' and resid 460 through 462' Processing helix chain 'E' and resid 463 through 487 removed outlier: 3.964A pdb=" N TYR E 467 " --> pdb=" O GLY E 463 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N ILE E 479 " --> pdb=" O ALA E 475 " (cutoff:3.500A) Proline residue: E 480 - end of helix Processing helix chain 'E' and resid 490 through 505 removed outlier: 3.770A pdb=" N GLU E 505 " --> pdb=" O LYS E 501 " (cutoff:3.500A) Processing helix chain 'E' and resid 521 through 526 removed outlier: 3.863A pdb=" N LEU E 525 " --> pdb=" O ASP E 521 " (cutoff:3.500A) Processing helix chain 'E' and resid 531 through 550 Processing helix chain 'G' and resid 17 through 36 removed outlier: 4.471A pdb=" N GLN G 21 " --> pdb=" O GLY G 17 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VAL G 34 " --> pdb=" O ALA G 30 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ILE G 35 " --> pdb=" O VAL G 31 " (cutoff:3.500A) Processing helix chain 'G' and resid 60 through 68 Processing helix chain 'G' and resid 72 through 89 removed outlier: 3.690A pdb=" N GLU G 87 " --> pdb=" O ARG G 83 " (cutoff:3.500A) Processing helix chain 'G' and resid 92 through 113 removed outlier: 4.380A pdb=" N ILE G 97 " --> pdb=" O THR G 93 " (cutoff:3.500A) Proline residue: G 109 - end of helix Processing helix chain 'G' and resid 117 through 140 removed outlier: 3.528A pdb=" N ILE G 121 " --> pdb=" O HIS G 117 " (cutoff:3.500A) Processing helix chain 'G' and resid 147 through 156 Processing helix chain 'G' and resid 157 through 159 No H-bonds generated for 'chain 'G' and resid 157 through 159' Processing helix chain 'G' and resid 162 through 166 removed outlier: 4.371A pdb=" N HIS G 166 " --> pdb=" O TYR G 163 " (cutoff:3.500A) Processing helix chain 'G' and resid 167 through 183 removed outlier: 3.807A pdb=" N GLU G 173 " --> pdb=" O GLU G 169 " (cutoff:3.500A) Processing helix chain 'G' and resid 194 through 198 removed outlier: 3.520A pdb=" N GLU G 197 " --> pdb=" O PRO G 194 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N ILE G 198 " --> pdb=" O ASN G 195 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 194 through 198' Processing helix chain 'G' and resid 199 through 204 removed outlier: 3.984A pdb=" N TYR G 203 " --> pdb=" O ASP G 199 " (cutoff:3.500A) Processing helix chain 'G' and resid 213 through 217 Processing helix chain 'G' and resid 265 through 268 Processing helix chain 'G' and resid 269 through 289 removed outlier: 4.062A pdb=" N LEU G 273 " --> pdb=" O TRP G 269 " (cutoff:3.500A) Processing helix chain 'G' and resid 302 through 312 Processing helix chain 'G' and resid 321 through 332 removed outlier: 3.600A pdb=" N ASN G 325 " --> pdb=" O LYS G 321 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ARG G 327 " --> pdb=" O SER G 323 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ARG G 330 " --> pdb=" O ASN G 326 " (cutoff:3.500A) Processing helix chain 'G' and resid 339 through 343 Processing helix chain 'G' and resid 344 through 348 removed outlier: 3.536A pdb=" N VAL G 348 " --> pdb=" O GLU G 345 " (cutoff:3.500A) Processing helix chain 'G' and resid 385 through 408 Processing helix chain 'G' and resid 417 through 432 Processing helix chain 'G' and resid 438 through 449 Processing helix chain 'G' and resid 450 through 461 Processing helix chain 'G' and resid 465 through 478 Processing helix chain 'G' and resid 494 through 498 Processing helix chain 'G' and resid 503 through 523 removed outlier: 3.521A pdb=" N VAL G 523 " --> pdb=" O LEU G 519 " (cutoff:3.500A) Processing helix chain 'H' and resid 22 through 41 Processing helix chain 'H' and resid 42 through 44 No H-bonds generated for 'chain 'H' and resid 42 through 44' Processing helix chain 'H' and resid 65 through 74 Processing helix chain 'H' and resid 77 through 94 Processing helix chain 'H' and resid 97 through 118 Proline residue: H 114 - end of helix Processing helix chain 'H' and resid 121 through 144 Processing helix chain 'H' and resid 155 through 166 Processing helix chain 'H' and resid 174 through 188 removed outlier: 3.603A pdb=" N PHE H 178 " --> pdb=" O ASN H 174 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N LYS H 180 " --> pdb=" O ASP H 176 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N MET H 181 " --> pdb=" O PHE H 177 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N VAL H 186 " --> pdb=" O CYS H 182 " (cutoff:3.500A) Processing helix chain 'H' and resid 195 through 197 No H-bonds generated for 'chain 'H' and resid 195 through 197' Processing helix chain 'H' and resid 208 through 212 Processing helix chain 'H' and resid 263 through 288 Processing helix chain 'H' and resid 300 through 310 Processing helix chain 'H' and resid 319 through 331 Processing helix chain 'H' and resid 342 through 346 Processing helix chain 'H' and resid 382 through 406 removed outlier: 3.877A pdb=" N ASN H 406 " --> pdb=" O ARG H 402 " (cutoff:3.500A) Processing helix chain 'H' and resid 414 through 429 removed outlier: 3.720A pdb=" N LYS H 429 " --> pdb=" O ARG H 425 " (cutoff:3.500A) Processing helix chain 'H' and resid 434 through 447 removed outlier: 4.062A pdb=" N ILE H 438 " --> pdb=" O LYS H 434 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N GLU H 447 " --> pdb=" O ALA H 443 " (cutoff:3.500A) Processing helix chain 'H' and resid 447 through 457 Processing helix chain 'H' and resid 460 through 473 removed outlier: 3.569A pdb=" N SER H 473 " --> pdb=" O ARG H 469 " (cutoff:3.500A) Processing helix chain 'H' and resid 500 through 519 Processing helix chain 'Q' and resid 26 through 44 removed outlier: 3.561A pdb=" N ILE Q 32 " --> pdb=" O ILE Q 28 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LEU Q 38 " --> pdb=" O ALA Q 34 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N MET Q 41 " --> pdb=" O GLU Q 37 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N THR Q 44 " --> pdb=" O GLN Q 40 " (cutoff:3.500A) Processing helix chain 'Q' and resid 67 through 75 Processing helix chain 'Q' and resid 79 through 96 removed outlier: 3.586A pdb=" N LYS Q 83 " --> pdb=" O HIS Q 79 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N VAL Q 84 " --> pdb=" O PRO Q 80 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N LEU Q 85 " --> pdb=" O ALA Q 81 " (cutoff:3.500A) Processing helix chain 'Q' and resid 99 through 120 removed outlier: 3.752A pdb=" N MET Q 104 " --> pdb=" O THR Q 100 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LYS Q 116 " --> pdb=" O ASN Q 112 " (cutoff:3.500A) Processing helix chain 'Q' and resid 123 through 143 removed outlier: 3.996A pdb=" N ASP Q 143 " --> pdb=" O LEU Q 139 " (cutoff:3.500A) Processing helix chain 'Q' and resid 144 through 146 No H-bonds generated for 'chain 'Q' and resid 144 through 146' Processing helix chain 'Q' and resid 155 through 168 removed outlier: 3.758A pdb=" N LYS Q 161 " --> pdb=" O ASN Q 157 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N MET Q 162 " --> pdb=" O GLU Q 158 " (cutoff:3.500A) Proline residue: Q 165 - end of helix Processing helix chain 'Q' and resid 174 through 190 removed outlier: 4.252A pdb=" N GLU Q 180 " --> pdb=" O ASP Q 176 " (cutoff:3.500A) Processing helix chain 'Q' and resid 203 through 205 No H-bonds generated for 'chain 'Q' and resid 203 through 205' Processing helix chain 'Q' and resid 216 through 220 Processing helix chain 'Q' and resid 269 through 294 Processing helix chain 'Q' and resid 306 through 316 Processing helix chain 'Q' and resid 325 through 337 Processing helix chain 'Q' and resid 348 through 352 Processing helix chain 'Q' and resid 390 through 408 removed outlier: 3.662A pdb=" N VAL Q 408 " --> pdb=" O GLY Q 404 " (cutoff:3.500A) Processing helix chain 'Q' and resid 409 through 412 removed outlier: 3.987A pdb=" N MET Q 412 " --> pdb=" O LYS Q 409 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 409 through 412' Processing helix chain 'Q' and resid 424 through 441 Processing helix chain 'Q' and resid 444 through 456 removed outlier: 3.850A pdb=" N ALA Q 448 " --> pdb=" O LEU Q 444 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N PHE Q 456 " --> pdb=" O PHE Q 452 " (cutoff:3.500A) Processing helix chain 'Q' and resid 457 through 467 Processing helix chain 'Q' and resid 470 through 483 Proline residue: Q 476 - end of helix Processing helix chain 'Q' and resid 521 through 540 Processing helix chain 'Z' and resid 16 through 35 removed outlier: 4.265A pdb=" N THR Z 35 " --> pdb=" O SER Z 31 " (cutoff:3.500A) Processing helix chain 'Z' and resid 58 through 66 Processing helix chain 'Z' and resid 70 through 81 Processing helix chain 'Z' and resid 81 through 87 removed outlier: 4.021A pdb=" N GLU Z 85 " --> pdb=" O ALA Z 81 " (cutoff:3.500A) Processing helix chain 'Z' and resid 90 through 111 removed outlier: 3.595A pdb=" N GLU Z 111 " --> pdb=" O ARG Z 107 " (cutoff:3.500A) Processing helix chain 'Z' and resid 114 through 137 Processing helix chain 'Z' and resid 146 through 160 removed outlier: 3.898A pdb=" N THR Z 160 " --> pdb=" O SER Z 156 " (cutoff:3.500A) Processing helix chain 'Z' and resid 166 through 182 Proline residue: Z 172 - end of helix removed outlier: 3.527A pdb=" N VAL Z 181 " --> pdb=" O ALA Z 177 " (cutoff:3.500A) Processing helix chain 'Z' and resid 190 through 192 No H-bonds generated for 'chain 'Z' and resid 190 through 192' Processing helix chain 'Z' and resid 203 through 207 removed outlier: 3.709A pdb=" N THR Z 207 " --> pdb=" O PRO Z 204 " (cutoff:3.500A) Processing helix chain 'Z' and resid 255 through 267 removed outlier: 3.922A pdb=" N ARG Z 259 " --> pdb=" O SER Z 255 " (cutoff:3.500A) Processing helix chain 'Z' and resid 267 through 284 removed outlier: 3.592A pdb=" N LYS Z 273 " --> pdb=" O PHE Z 269 " (cutoff:3.500A) Processing helix chain 'Z' and resid 302 through 312 Processing helix chain 'Z' and resid 321 through 332 removed outlier: 3.817A pdb=" N LEU Z 330 " --> pdb=" O GLU Z 326 " (cutoff:3.500A) Processing helix chain 'Z' and resid 339 through 343 Processing helix chain 'Z' and resid 344 through 348 Processing helix chain 'Z' and resid 384 through 408 Processing helix chain 'Z' and resid 416 through 434 removed outlier: 3.828A pdb=" N MET Z 431 " --> pdb=" O ARG Z 427 " (cutoff:3.500A) Processing helix chain 'Z' and resid 437 through 439 No H-bonds generated for 'chain 'Z' and resid 437 through 439' Processing helix chain 'Z' and resid 440 through 451 Processing helix chain 'Z' and resid 452 through 463 Processing helix chain 'Z' and resid 465 through 483 Processing helix chain 'Z' and resid 500 through 505 Processing helix chain 'Z' and resid 510 through 529 Processing helix chain 'a' and resid 22 through 42 removed outlier: 4.608A pdb=" N SER a 42 " --> pdb=" O ASN a 38 " (cutoff:3.500A) Processing helix chain 'a' and resid 65 through 73 Processing helix chain 'a' and resid 77 through 94 Processing helix chain 'a' and resid 97 through 118 Processing helix chain 'a' and resid 121 through 144 Processing helix chain 'a' and resid 155 through 164 Processing helix chain 'a' and resid 167 through 171 removed outlier: 3.869A pdb=" N ALA a 171 " --> pdb=" O ILE a 168 " (cutoff:3.500A) Processing helix chain 'a' and resid 172 through 186 removed outlier: 4.388A pdb=" N ASN a 178 " --> pdb=" O ASP a 174 " (cutoff:3.500A) Processing helix chain 'a' and resid 212 through 216 removed outlier: 3.650A pdb=" N SER a 216 " --> pdb=" O ALA a 213 " (cutoff:3.500A) Processing helix chain 'a' and resid 266 through 291 removed outlier: 3.723A pdb=" N LEU a 270 " --> pdb=" O ASP a 266 " (cutoff:3.500A) Processing helix chain 'a' and resid 303 through 313 Processing helix chain 'a' and resid 322 through 334 Processing helix chain 'a' and resid 391 through 415 removed outlier: 3.763A pdb=" N GLU a 397 " --> pdb=" O TYR a 393 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ARG a 400 " --> pdb=" O ASP a 396 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N SER a 415 " --> pdb=" O ARG a 411 " (cutoff:3.500A) Processing helix chain 'a' and resid 423 through 438 Processing helix chain 'a' and resid 444 through 455 Processing helix chain 'a' and resid 456 through 466 Processing helix chain 'a' and resid 469 through 487 Processing helix chain 'a' and resid 488 through 491 Processing helix chain 'a' and resid 512 through 516 Processing helix chain 'a' and resid 521 through 540 Processing helix chain 'b' and resid 14 through 35 removed outlier: 4.396A pdb=" N ALA b 26 " --> pdb=" O ALA b 22 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N VAL b 33 " --> pdb=" O VAL b 29 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N SER b 35 " --> pdb=" O ASP b 31 " (cutoff:3.500A) Processing helix chain 'b' and resid 59 through 67 Processing helix chain 'b' and resid 71 through 88 removed outlier: 3.596A pdb=" N VAL b 76 " --> pdb=" O PRO b 72 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU b 77 " --> pdb=" O ALA b 73 " (cutoff:3.500A) Processing helix chain 'b' and resid 91 through 112 Processing helix chain 'b' and resid 116 through 139 Processing helix chain 'b' and resid 145 through 161 removed outlier: 3.760A pdb=" N PHE b 149 " --> pdb=" O ASP b 145 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N GLU b 151 " --> pdb=" O THR b 147 " (cutoff:3.500A) Processing helix chain 'b' and resid 164 through 168 removed outlier: 3.552A pdb=" N GLN b 168 " --> pdb=" O ILE b 165 " (cutoff:3.500A) Processing helix chain 'b' and resid 169 through 183 removed outlier: 3.757A pdb=" N PHE b 173 " --> pdb=" O ASP b 169 " (cutoff:3.500A) Processing helix chain 'b' and resid 189 through 191 No H-bonds generated for 'chain 'b' and resid 189 through 191' Processing helix chain 'b' and resid 202 through 206 Processing helix chain 'b' and resid 254 through 278 removed outlier: 3.667A pdb=" N LEU b 258 " --> pdb=" O SER b 254 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLU b 265 " --> pdb=" O LEU b 261 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ARG b 266 " --> pdb=" O GLU b 262 " (cutoff:3.500A) Processing helix chain 'b' and resid 291 through 301 Processing helix chain 'b' and resid 311 through 322 Processing helix chain 'b' and resid 373 through 397 removed outlier: 3.701A pdb=" N ALA b 380 " --> pdb=" O THR b 376 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLN b 393 " --> pdb=" O SER b 389 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N THR b 394 " --> pdb=" O VAL b 390 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N THR b 395 " --> pdb=" O LEU b 391 " (cutoff:3.500A) Processing helix chain 'b' and resid 405 through 421 removed outlier: 3.716A pdb=" N ASN b 421 " --> pdb=" O THR b 417 " (cutoff:3.500A) Processing helix chain 'b' and resid 423 through 449 removed outlier: 3.892A pdb=" N ALA b 429 " --> pdb=" O LYS b 425 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N LEU b 440 " --> pdb=" O ALA b 436 " (cutoff:3.500A) Proline residue: b 441 - end of helix Processing helix chain 'b' and resid 451 through 465 Processing helix chain 'b' and resid 482 through 486 Processing helix chain 'b' and resid 491 through 510 Processing helix chain 'd' and resid 16 through 37 removed outlier: 4.455A pdb=" N VAL d 20 " --> pdb=" O LYS d 16 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N THR d 37 " --> pdb=" O ASP d 33 " (cutoff:3.500A) Processing helix chain 'd' and resid 60 through 69 removed outlier: 3.787A pdb=" N ALA d 69 " --> pdb=" O LEU d 65 " (cutoff:3.500A) Processing helix chain 'd' and resid 76 through 89 Processing helix chain 'd' and resid 92 through 113 Processing helix chain 'd' and resid 116 through 138 Processing helix chain 'd' and resid 146 through 159 Processing helix chain 'd' and resid 166 through 183 Proline residue: d 172 - end of helix removed outlier: 3.841A pdb=" N ILE d 181 " --> pdb=" O SER d 177 " (cutoff:3.500A) Processing helix chain 'd' and resid 190 through 192 No H-bonds generated for 'chain 'd' and resid 190 through 192' Processing helix chain 'd' and resid 257 through 281 removed outlier: 3.945A pdb=" N ASP d 261 " --> pdb=" O TYR d 257 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N LYS d 262 " --> pdb=" O ARG d 258 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ALA d 281 " --> pdb=" O LYS d 277 " (cutoff:3.500A) Processing helix chain 'd' and resid 298 through 308 Processing helix chain 'd' and resid 317 through 329 Processing helix chain 'd' and resid 335 through 339 Processing helix chain 'd' and resid 383 through 407 Processing helix chain 'd' and resid 415 through 430 removed outlier: 3.931A pdb=" N ARG d 430 " --> pdb=" O SER d 426 " (cutoff:3.500A) Processing helix chain 'd' and resid 431 through 433 No H-bonds generated for 'chain 'd' and resid 431 through 433' Processing helix chain 'd' and resid 434 through 448 removed outlier: 3.871A pdb=" N PHE d 438 " --> pdb=" O GLY d 434 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLU d 448 " --> pdb=" O ALA d 444 " (cutoff:3.500A) Processing helix chain 'd' and resid 448 through 458 Processing helix chain 'd' and resid 461 through 473 Processing helix chain 'd' and resid 501 through 520 Processing helix chain 'e' and resid 42 through 62 removed outlier: 4.005A pdb=" N LYS e 48 " --> pdb=" O LEU e 44 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ILE e 51 " --> pdb=" O LYS e 47 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ILE e 60 " --> pdb=" O SER e 56 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ILE e 61 " --> pdb=" O VAL e 57 " (cutoff:3.500A) Processing helix chain 'e' and resid 63 through 65 No H-bonds generated for 'chain 'e' and resid 63 through 65' Processing helix chain 'e' and resid 86 through 94 Processing helix chain 'e' and resid 98 through 113 removed outlier: 3.634A pdb=" N LEU e 104 " --> pdb=" O ILE e 100 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ASP e 113 " --> pdb=" O LYS e 109 " (cutoff:3.500A) Processing helix chain 'e' and resid 118 through 139 Processing helix chain 'e' and resid 142 through 164 Processing helix chain 'e' and resid 172 through 189 Processing helix chain 'e' and resid 190 through 195 removed outlier: 6.839A pdb=" N VAL e 193 " --> pdb=" O SER e 190 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LYS e 195 " --> pdb=" O ILE e 192 " (cutoff:3.500A) Processing helix chain 'e' and resid 196 through 211 Processing helix chain 'e' and resid 220 through 222 No H-bonds generated for 'chain 'e' and resid 220 through 222' Processing helix chain 'e' and resid 233 through 237 Processing helix chain 'e' and resid 291 through 316 Processing helix chain 'e' and resid 328 through 339 Processing helix chain 'e' and resid 347 through 359 Processing helix chain 'e' and resid 365 through 369 Processing helix chain 'e' and resid 412 through 436 Processing helix chain 'e' and resid 444 through 461 Processing helix chain 'e' and resid 464 through 477 removed outlier: 3.716A pdb=" N ALA e 468 " --> pdb=" O ILE e 464 " (cutoff:3.500A) Processing helix chain 'e' and resid 477 through 487 Processing helix chain 'e' and resid 490 through 504 Processing helix chain 'e' and resid 521 through 526 removed outlier: 3.682A pdb=" N LEU e 525 " --> pdb=" O ASP e 521 " (cutoff:3.500A) Processing helix chain 'e' and resid 531 through 550 Processing helix chain 'g' and resid 17 through 35 removed outlier: 4.227A pdb=" N ILE g 35 " --> pdb=" O VAL g 31 " (cutoff:3.500A) Processing helix chain 'g' and resid 60 through 68 Processing helix chain 'g' and resid 72 through 89 Processing helix chain 'g' and resid 92 through 113 Proline residue: g 109 - end of helix Processing helix chain 'g' and resid 117 through 139 Processing helix chain 'g' and resid 147 through 160 removed outlier: 3.583A pdb=" N ALA g 157 " --> pdb=" O LYS g 153 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER g 158 " --> pdb=" O LEU g 154 " (cutoff:3.500A) Processing helix chain 'g' and resid 167 through 182 Processing helix chain 'g' and resid 199 through 204 Processing helix chain 'g' and resid 213 through 217 Processing helix chain 'g' and resid 265 through 289 Processing helix chain 'g' and resid 302 through 312 Processing helix chain 'g' and resid 321 through 333 removed outlier: 4.208A pdb=" N ARG g 327 " --> pdb=" O SER g 323 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ARG g 330 " --> pdb=" O ASN g 326 " (cutoff:3.500A) Processing helix chain 'g' and resid 339 through 343 Processing helix chain 'g' and resid 385 through 409 Processing helix chain 'g' and resid 417 through 432 removed outlier: 4.037A pdb=" N LYS g 432 " --> pdb=" O ALA g 428 " (cutoff:3.500A) Processing helix chain 'g' and resid 438 through 449 Processing helix chain 'g' and resid 450 through 461 Processing helix chain 'g' and resid 465 through 478 Processing helix chain 'g' and resid 494 through 498 Processing helix chain 'g' and resid 503 through 523 removed outlier: 3.614A pdb=" N VAL g 523 " --> pdb=" O LEU g 519 " (cutoff:3.500A) Processing helix chain 'h' and resid 22 through 41 removed outlier: 4.122A pdb=" N ILE h 26 " --> pdb=" O GLY h 22 " (cutoff:3.500A) Processing helix chain 'h' and resid 42 through 44 No H-bonds generated for 'chain 'h' and resid 42 through 44' Processing helix chain 'h' and resid 65 through 74 removed outlier: 3.595A pdb=" N ASP h 74 " --> pdb=" O LEU h 70 " (cutoff:3.500A) Processing helix chain 'h' and resid 79 through 94 removed outlier: 3.844A pdb=" N LEU h 83 " --> pdb=" O ALA h 79 " (cutoff:3.500A) Processing helix chain 'h' and resid 97 through 118 removed outlier: 3.590A pdb=" N THR h 102 " --> pdb=" O THR h 98 " (cutoff:3.500A) Proline residue: h 114 - end of helix Processing helix chain 'h' and resid 121 through 144 Processing helix chain 'h' and resid 155 through 166 removed outlier: 4.110A pdb=" N CYS h 161 " --> pdb=" O LEU h 157 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N THR h 164 " --> pdb=" O ARG h 160 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ALA h 165 " --> pdb=" O CYS h 161 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N MET h 166 " --> pdb=" O ALA h 162 " (cutoff:3.500A) Processing helix chain 'h' and resid 174 through 188 removed outlier: 3.564A pdb=" N PHE h 178 " --> pdb=" O ASN h 174 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N LYS h 180 " --> pdb=" O ASP h 176 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N MET h 181 " --> pdb=" O PHE h 177 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N VAL h 186 " --> pdb=" O CYS h 182 " (cutoff:3.500A) Processing helix chain 'h' and resid 195 through 199 removed outlier: 3.547A pdb=" N ILE h 199 " --> pdb=" O ASP h 196 " (cutoff:3.500A) Processing helix chain 'h' and resid 208 through 212 Processing helix chain 'h' and resid 263 through 289 removed outlier: 3.651A pdb=" N VAL h 285 " --> pdb=" O LYS h 281 " (cutoff:3.500A) Processing helix chain 'h' and resid 300 through 310 Processing helix chain 'h' and resid 319 through 331 Processing helix chain 'h' and resid 337 through 341 removed outlier: 3.541A pdb=" N ASP h 340 " --> pdb=" O THR h 337 " (cutoff:3.500A) Processing helix chain 'h' and resid 342 through 346 Processing helix chain 'h' and resid 356 through 360 Processing helix chain 'h' and resid 382 through 406 removed outlier: 3.885A pdb=" N ASN h 406 " --> pdb=" O ARG h 402 " (cutoff:3.500A) Processing helix chain 'h' and resid 414 through 430 removed outlier: 3.653A pdb=" N THR h 430 " --> pdb=" O ASP h 426 " (cutoff:3.500A) Processing helix chain 'h' and resid 433 through 447 removed outlier: 3.994A pdb=" N MET h 437 " --> pdb=" O GLY h 433 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLU h 447 " --> pdb=" O ALA h 443 " (cutoff:3.500A) Processing helix chain 'h' and resid 447 through 457 Processing helix chain 'h' and resid 460 through 473 Processing helix chain 'h' and resid 491 through 495 Processing helix chain 'h' and resid 500 through 519 Processing helix chain 'q' and resid 26 through 44 removed outlier: 4.009A pdb=" N ILE q 32 " --> pdb=" O ILE q 28 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N GLU q 37 " --> pdb=" O ALA q 33 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N LEU q 38 " --> pdb=" O ALA q 34 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N MET q 41 " --> pdb=" O GLU q 37 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N THR q 44 " --> pdb=" O GLN q 40 " (cutoff:3.500A) Processing helix chain 'q' and resid 67 through 75 Processing helix chain 'q' and resid 79 through 96 removed outlier: 3.516A pdb=" N LEU q 85 " --> pdb=" O ALA q 81 " (cutoff:3.500A) Processing helix chain 'q' and resid 99 through 121 Processing helix chain 'q' and resid 123 through 143 removed outlier: 3.883A pdb=" N ASP q 143 " --> pdb=" O LEU q 139 " (cutoff:3.500A) Processing helix chain 'q' and resid 155 through 168 removed outlier: 3.700A pdb=" N LYS q 161 " --> pdb=" O ASN q 157 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N MET q 162 " --> pdb=" O GLU q 158 " (cutoff:3.500A) Proline residue: q 165 - end of helix Processing helix chain 'q' and resid 174 through 190 removed outlier: 3.787A pdb=" N VAL q 189 " --> pdb=" O ALA q 185 " (cutoff:3.500A) Processing helix chain 'q' and resid 203 through 205 No H-bonds generated for 'chain 'q' and resid 203 through 205' Processing helix chain 'q' and resid 216 through 220 Processing helix chain 'q' and resid 269 through 294 Processing helix chain 'q' and resid 306 through 316 Processing helix chain 'q' and resid 325 through 337 Processing helix chain 'q' and resid 390 through 410 removed outlier: 3.697A pdb=" N GLY q 410 " --> pdb=" O ALA q 406 " (cutoff:3.500A) Processing helix chain 'q' and resid 424 through 441 Processing helix chain 'q' and resid 444 through 456 removed outlier: 3.923A pdb=" N ALA q 448 " --> pdb=" O LEU q 444 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N PHE q 456 " --> pdb=" O PHE q 452 " (cutoff:3.500A) Processing helix chain 'q' and resid 457 through 467 Processing helix chain 'q' and resid 470 through 483 Proline residue: q 476 - end of helix Processing helix chain 'q' and resid 511 through 516 removed outlier: 4.082A pdb=" N GLU q 515 " --> pdb=" O ASP q 511 " (cutoff:3.500A) Processing helix chain 'q' and resid 521 through 540 Processing helix chain 'z' and resid 16 through 35 removed outlier: 4.561A pdb=" N THR z 35 " --> pdb=" O SER z 31 " (cutoff:3.500A) Processing helix chain 'z' and resid 58 through 65 Processing helix chain 'z' and resid 70 through 83 removed outlier: 3.819A pdb=" N GLN z 83 " --> pdb=" O ALA z 79 " (cutoff:3.500A) Processing helix chain 'z' and resid 90 through 110 Processing helix chain 'z' and resid 114 through 137 Processing helix chain 'z' and resid 146 through 160 removed outlier: 4.181A pdb=" N THR z 160 " --> pdb=" O SER z 156 " (cutoff:3.500A) Processing helix chain 'z' and resid 166 through 182 Proline residue: z 172 - end of helix removed outlier: 3.594A pdb=" N TYR z 182 " --> pdb=" O VAL z 178 " (cutoff:3.500A) Processing helix chain 'z' and resid 190 through 192 No H-bonds generated for 'chain 'z' and resid 190 through 192' Processing helix chain 'z' and resid 203 through 207 Processing helix chain 'z' and resid 255 through 284 removed outlier: 3.795A pdb=" N SER z 265 " --> pdb=" O LYS z 261 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU z 266 " --> pdb=" O LEU z 262 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N PHE z 269 " --> pdb=" O SER z 265 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N VAL z 270 " --> pdb=" O GLU z 266 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N LYS z 276 " --> pdb=" O ALA z 272 " (cutoff:3.500A) Processing helix chain 'z' and resid 302 through 312 Processing helix chain 'z' and resid 321 through 333 Processing helix chain 'z' and resid 339 through 343 Processing helix chain 'z' and resid 344 through 348 Processing helix chain 'z' and resid 384 through 408 Processing helix chain 'z' and resid 416 through 434 Processing helix chain 'z' and resid 439 through 451 removed outlier: 4.285A pdb=" N GLY z 443 " --> pdb=" O LYS z 439 " (cutoff:3.500A) Processing helix chain 'z' and resid 452 through 462 Processing helix chain 'z' and resid 465 through 483 removed outlier: 3.504A pdb=" N VAL z 469 " --> pdb=" O ASP z 465 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ALA z 471 " --> pdb=" O LEU z 467 " (cutoff:3.500A) Processing helix chain 'z' and resid 500 through 505 Processing helix chain 'z' and resid 510 through 529 Processing helix chain 'P' and resid 103 through 105 No H-bonds generated for 'chain 'P' and resid 103 through 105' Processing helix chain 'P' and resid 106 through 111 Processing helix chain 'P' and resid 112 through 115 Processing helix chain 'P' and resid 147 through 162 Processing helix chain 'P' and resid 175 through 177 No H-bonds generated for 'chain 'P' and resid 175 through 177' Processing helix chain 'P' and resid 182 through 186 Processing helix chain 'P' and resid 203 through 207 Processing helix chain 'P' and resid 213 through 222 Processing sheet with id=AA1, first strand: chain 'A' and resid 18 through 21 removed outlier: 4.314A pdb=" N ILE A 541 " --> pdb=" O ASP D 45 " (cutoff:3.500A) removed outlier: 7.444A pdb=" N MET D 47 " --> pdb=" O ILE A 541 " (cutoff:3.500A) removed outlier: 6.143A pdb=" N THR A 543 " --> pdb=" O MET D 47 " (cutoff:3.500A) removed outlier: 7.769A pdb=" N LYS D 49 " --> pdb=" O THR A 543 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N ILE A 545 " --> pdb=" O LYS D 49 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 60 through 63 Processing sheet with id=AA3, first strand: chain 'A' and resid 205 through 208 removed outlier: 6.663A pdb=" N LEU A 206 " --> pdb=" O LEU A 387 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU A 217 " --> pdb=" O ILE A 386 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 221 through 224 Processing sheet with id=AA5, first strand: chain 'A' and resid 316 through 318 Processing sheet with id=AA6, first strand: chain 'A' and resid 418 through 420 Processing sheet with id=AA7, first strand: chain 'A' and resid 500 through 503 Processing sheet with id=AA8, first strand: chain 'B' and resid 55 through 57 removed outlier: 6.469A pdb=" N ASP B 43 " --> pdb=" O ILE D 521 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N ASP D 523 " --> pdb=" O ASP B 43 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 140 through 141 Processing sheet with id=AB1, first strand: chain 'B' and resid 193 through 199 removed outlier: 6.580A pdb=" N GLN B 194 " --> pdb=" O ILE B 367 " (cutoff:3.500A) removed outlier: 7.626A pdb=" N LEU B 369 " --> pdb=" O GLN B 194 " (cutoff:3.500A) removed outlier: 6.372A pdb=" N ILE B 196 " --> pdb=" O LEU B 369 " (cutoff:3.500A) removed outlier: 7.183A pdb=" N GLY B 371 " --> pdb=" O ILE B 196 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N ILE B 198 " --> pdb=" O GLY B 371 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 212 through 215 removed outlier: 6.725A pdb=" N VAL B 342 " --> pdb=" O GLU B 227 " (cutoff:3.500A) removed outlier: 6.825A pdb=" N GLU B 227 " --> pdb=" O VAL B 342 " (cutoff:3.500A) removed outlier: 7.067A pdb=" N GLU B 344 " --> pdb=" O ARG B 225 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N ARG B 225 " --> pdb=" O GLU B 344 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 212 through 215 removed outlier: 6.725A pdb=" N VAL B 342 " --> pdb=" O GLU B 227 " (cutoff:3.500A) removed outlier: 6.825A pdb=" N GLU B 227 " --> pdb=" O VAL B 342 " (cutoff:3.500A) removed outlier: 7.067A pdb=" N GLU B 344 " --> pdb=" O ARG B 225 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N ARG B 225 " --> pdb=" O GLU B 344 " (cutoff:3.500A) removed outlier: 9.522A pdb=" N VAL B 326 " --> pdb=" O ILE B 231 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N ILE B 233 " --> pdb=" O VAL B 326 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 470 through 473 Processing sheet with id=AB5, first strand: chain 'B' and resid 511 through 514 removed outlier: 7.794A pdb=" N ILE E 73 " --> pdb=" O ASP B 512 " (cutoff:3.500A) removed outlier: 5.521A pdb=" N ILE B 514 " --> pdb=" O ILE E 73 " (cutoff:3.500A) removed outlier: 8.429A pdb=" N ILE E 75 " --> pdb=" O ILE B 514 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'D' and resid 195 through 200 removed outlier: 6.156A pdb=" N ARG D 195 " --> pdb=" O VAL D 377 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N ILE D 379 " --> pdb=" O ARG D 195 " (cutoff:3.500A) removed outlier: 6.086A pdb=" N VAL D 197 " --> pdb=" O ILE D 379 " (cutoff:3.500A) removed outlier: 7.881A pdb=" N GLY D 381 " --> pdb=" O VAL D 197 " (cutoff:3.500A) removed outlier: 6.239A pdb=" N LYS D 199 " --> pdb=" O GLY D 381 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'D' and resid 213 through 214 removed outlier: 3.564A pdb=" N THR D 364 " --> pdb=" O LEU D 349 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LEU D 349 " --> pdb=" O THR D 364 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N ASP D 348 " --> pdb=" O LYS D 231 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'D' and resid 311 through 316 removed outlier: 3.726A pdb=" N ASP D 315 " --> pdb=" O ILE D 288 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLY D 235 " --> pdb=" O VAL D 285 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N LEU D 287 " --> pdb=" O GLY D 235 " (cutoff:3.500A) removed outlier: 9.256A pdb=" N ILE D 333 " --> pdb=" O ILE D 234 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N LEU D 236 " --> pdb=" O ILE D 333 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'D' and resid 410 through 412 Processing sheet with id=AC1, first strand: chain 'D' and resid 480 through 483 removed outlier: 3.582A pdb=" N GLY D 488 " --> pdb=" O SER D 483 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'E' and resid 39 through 41 removed outlier: 3.589A pdb=" N VAL E 554 " --> pdb=" O GLN E 41 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ASP H 50 " --> pdb=" O ILE E 551 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N ASN E 553 " --> pdb=" O ASP H 50 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'E' and resid 166 through 167 Processing sheet with id=AC4, first strand: chain 'E' and resid 224 through 230 removed outlier: 6.373A pdb=" N LYS E 225 " --> pdb=" O CYS E 406 " (cutoff:3.500A) removed outlier: 7.341A pdb=" N VAL E 408 " --> pdb=" O LYS E 225 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N GLN E 227 " --> pdb=" O VAL E 408 " (cutoff:3.500A) removed outlier: 8.677A pdb=" N GLY E 410 " --> pdb=" O GLN E 227 " (cutoff:3.500A) removed outlier: 7.066A pdb=" N ARG E 229 " --> pdb=" O GLY E 410 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'E' and resid 342 through 343 removed outlier: 6.606A pdb=" N VAL E 321 " --> pdb=" O VAL E 343 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'E' and resid 379 through 383 removed outlier: 3.632A pdb=" N MET E 392 " --> pdb=" O GLN E 383 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'G' and resid 55 through 56 removed outlier: 7.653A pdb=" N LEU G 45 " --> pdb=" O GLU Z 532 " (cutoff:3.500A) removed outlier: 8.573A pdb=" N LEU Z 534 " --> pdb=" O LEU G 45 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N MET G 47 " --> pdb=" O LEU Z 534 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'G' and resid 141 through 142 Processing sheet with id=AC9, first strand: chain 'G' and resid 206 through 210 removed outlier: 3.657A pdb=" N GLY G 383 " --> pdb=" O ILE G 209 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'G' and resid 315 through 318 removed outlier: 9.349A pdb=" N VAL G 337 " --> pdb=" O VAL G 243 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N LEU G 245 " --> pdb=" O VAL G 337 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'G' and resid 482 through 484 Processing sheet with id=AD3, first strand: chain 'H' and resid 199 through 203 removed outlier: 3.649A pdb=" N THR H 375 " --> pdb=" O ILE H 215 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'H' and resid 219 through 220 Processing sheet with id=AD5, first strand: chain 'H' and resid 313 through 315 removed outlier: 6.413A pdb=" N LEU H 242 " --> pdb=" O LEU H 294 " (cutoff:3.500A) removed outlier: 8.291A pdb=" N GLN H 335 " --> pdb=" O ILE H 241 " (cutoff:3.500A) removed outlier: 6.138A pdb=" N SER H 243 " --> pdb=" O GLN H 335 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'H' and resid 409 through 411 Processing sheet with id=AD7, first strand: chain 'H' and resid 479 through 482 removed outlier: 3.904A pdb=" N ASN H 487 " --> pdb=" O VAL H 482 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'H' and resid 520 through 525 removed outlier: 4.130A pdb=" N VAL H 520 " --> pdb=" O ASN Q 52 " (cutoff:3.500A) removed outlier: 7.429A pdb=" N ILE Q 54 " --> pdb=" O VAL H 520 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N GLU H 522 " --> pdb=" O ILE Q 54 " (cutoff:3.500A) removed outlier: 8.161A pdb=" N VAL Q 56 " --> pdb=" O GLU H 522 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ILE H 524 " --> pdb=" O VAL Q 56 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'Q' and resid 19 through 22 removed outlier: 4.286A pdb=" N ILE Q 541 " --> pdb=" O LEU Z 43 " (cutoff:3.500A) removed outlier: 7.496A pdb=" N MET Z 45 " --> pdb=" O ILE Q 541 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N GLN Q 543 " --> pdb=" O MET Z 45 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N VAL Z 47 " --> pdb=" O GLN Q 543 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N ILE Q 545 " --> pdb=" O VAL Z 47 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'Q' and resid 148 through 149 removed outlier: 3.779A pdb=" N GLY Q 148 " --> pdb=" O LEU Q 419 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'Q' and resid 207 through 213 removed outlier: 3.501A pdb=" N GLY Q 388 " --> pdb=" O ILE Q 212 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'Q' and resid 226 through 228 removed outlier: 3.555A pdb=" N LYS Q 359 " --> pdb=" O VAL Q 370 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'Q' and resid 319 through 322 removed outlier: 8.869A pdb=" N LEU Q 341 " --> pdb=" O VAL Q 247 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N VAL Q 249 " --> pdb=" O LEU Q 341 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'Q' and resid 319 through 322 Processing sheet with id=AE6, first strand: chain 'Q' and resid 497 through 498 removed outlier: 3.855A pdb=" N LYS Q 510 " --> pdb=" O GLY Q 498 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'Z' and resid 138 through 139 Processing sheet with id=AE8, first strand: chain 'Z' and resid 194 through 199 removed outlier: 6.348A pdb=" N GLU Z 195 " --> pdb=" O ILE Z 378 " (cutoff:3.500A) removed outlier: 7.179A pdb=" N ILE Z 380 " --> pdb=" O GLU Z 195 " (cutoff:3.500A) removed outlier: 6.293A pdb=" N MET Z 197 " --> pdb=" O ILE Z 380 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N THR Z 208 " --> pdb=" O LEU Z 379 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'Z' and resid 214 through 215 Processing sheet with id=AF1, first strand: chain 'Z' and resid 315 through 316 removed outlier: 5.373A pdb=" N TYR Z 232 " --> pdb=" O VAL Z 294 " (cutoff:3.500A) removed outlier: 8.730A pdb=" N GLN Z 337 " --> pdb=" O VAL Z 233 " (cutoff:3.500A) removed outlier: 7.286A pdb=" N ILE Z 235 " --> pdb=" O GLN Z 337 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'Z' and resid 490 through 491 Processing sheet with id=AF3, first strand: chain 'a' and resid 18 through 21 removed outlier: 4.282A pdb=" N ILE a 541 " --> pdb=" O ASP d 45 " (cutoff:3.500A) removed outlier: 7.441A pdb=" N MET d 47 " --> pdb=" O ILE a 541 " (cutoff:3.500A) removed outlier: 5.976A pdb=" N THR a 543 " --> pdb=" O MET d 47 " (cutoff:3.500A) removed outlier: 7.606A pdb=" N LYS d 49 " --> pdb=" O THR a 543 " (cutoff:3.500A) removed outlier: 6.599A pdb=" N ILE a 545 " --> pdb=" O LYS d 49 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'a' and resid 60 through 63 Processing sheet with id=AF5, first strand: chain 'a' and resid 145 through 146 removed outlier: 3.625A pdb=" N SER a 145 " --> pdb=" O VAL a 418 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'a' and resid 204 through 207 removed outlier: 6.139A pdb=" N ASN a 204 " --> pdb=" O ILE a 385 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N LEU a 387 " --> pdb=" O ASN a 204 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N LEU a 206 " --> pdb=" O LEU a 387 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'a' and resid 221 through 224 removed outlier: 3.761A pdb=" N CYS a 371 " --> pdb=" O ALA a 364 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ALA a 364 " --> pdb=" O CYS a 371 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N VAL a 361 " --> pdb=" O ILE a 237 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ILE a 237 " --> pdb=" O VAL a 361 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'a' and resid 316 through 318 removed outlier: 6.634A pdb=" N VAL a 296 " --> pdb=" O VAL a 318 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'a' and resid 500 through 503 Processing sheet with id=AG1, first strand: chain 'b' and resid 55 through 57 removed outlier: 7.327A pdb=" N ASP b 43 " --> pdb=" O ASP d 523 " (cutoff:3.500A) removed outlier: 8.634A pdb=" N ALA d 525 " --> pdb=" O ASP b 43 " (cutoff:3.500A) removed outlier: 6.057A pdb=" N LEU b 45 " --> pdb=" O ALA d 525 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'b' and resid 140 through 141 Processing sheet with id=AG3, first strand: chain 'b' and resid 193 through 199 Processing sheet with id=AG4, first strand: chain 'b' and resid 304 through 306 removed outlier: 7.150A pdb=" N THR b 283 " --> pdb=" O ASN b 228 " (cutoff:3.500A) removed outlier: 5.838A pdb=" N LYS b 230 " --> pdb=" O THR b 283 " (cutoff:3.500A) removed outlier: 7.346A pdb=" N ILE b 285 " --> pdb=" O LYS b 230 " (cutoff:3.500A) removed outlier: 6.539A pdb=" N LEU b 232 " --> pdb=" O ILE b 285 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N ASP b 341 " --> pdb=" O ASN b 228 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N LYS b 230 " --> pdb=" O GLU b 339 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N GLU b 339 " --> pdb=" O LYS b 230 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N CYS b 340 " --> pdb=" O CYS b 359 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N CYS b 359 " --> pdb=" O CYS b 340 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'b' and resid 470 through 473 Processing sheet with id=AG6, first strand: chain 'd' and resid 194 through 200 removed outlier: 6.240A pdb=" N ARG d 195 " --> pdb=" O VAL d 377 " (cutoff:3.500A) removed outlier: 7.098A pdb=" N ILE d 379 " --> pdb=" O ARG d 195 " (cutoff:3.500A) removed outlier: 6.021A pdb=" N VAL d 197 " --> pdb=" O ILE d 379 " (cutoff:3.500A) removed outlier: 7.817A pdb=" N GLY d 381 " --> pdb=" O VAL d 197 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N LYS d 199 " --> pdb=" O GLY d 381 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG6 Processing sheet with id=AG7, first strand: chain 'd' and resid 213 through 214 removed outlier: 3.812A pdb=" N ILE d 360 " --> pdb=" O ILE d 353 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LEU d 349 " --> pdb=" O THR d 364 " (cutoff:3.500A) removed outlier: 6.602A pdb=" N LEU d 349 " --> pdb=" O GLU d 230 " (cutoff:3.500A) removed outlier: 7.031A pdb=" N GLU d 230 " --> pdb=" O LEU d 349 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N GLU d 351 " --> pdb=" O ARG d 228 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N ARG d 228 " --> pdb=" O GLU d 351 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'd' and resid 311 through 316 removed outlier: 6.007A pdb=" N LEU d 286 " --> pdb=" O VAL d 313 " (cutoff:3.500A) removed outlier: 7.727A pdb=" N ASP d 315 " --> pdb=" O LEU d 286 " (cutoff:3.500A) removed outlier: 7.970A pdb=" N ILE d 288 " --> pdb=" O ASP d 315 " (cutoff:3.500A) removed outlier: 9.445A pdb=" N ILE d 333 " --> pdb=" O ILE d 234 " (cutoff:3.500A) removed outlier: 7.251A pdb=" N LEU d 236 " --> pdb=" O ILE d 333 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'd' and resid 410 through 412 Processing sheet with id=AH1, first strand: chain 'd' and resid 480 through 483 Processing sheet with id=AH2, first strand: chain 'e' and resid 72 through 75 Processing sheet with id=AH3, first strand: chain 'e' and resid 166 through 167 removed outlier: 3.521A pdb=" N ASP e 166 " --> pdb=" O VAL e 439 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'e' and resid 224 through 230 removed outlier: 3.627A pdb=" N GLY e 410 " --> pdb=" O ARG e 229 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'e' and resid 257 through 258 removed outlier: 3.679A pdb=" N ILE e 380 " --> pdb=" O VAL e 258 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ARG e 379 " --> pdb=" O GLU e 396 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'e' and resid 342 through 343 removed outlier: 6.532A pdb=" N VAL e 321 " --> pdb=" O VAL e 343 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'e' and resid 551 through 556 removed outlier: 6.745A pdb=" N ASP h 50 " --> pdb=" O ILE e 551 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N ASN e 553 " --> pdb=" O ASP h 50 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N SER h 63 " --> pdb=" O ILE h 51 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'g' and resid 55 through 56 removed outlier: 7.916A pdb=" N LEU g 45 " --> pdb=" O GLU z 532 " (cutoff:3.500A) removed outlier: 8.874A pdb=" N LEU z 534 " --> pdb=" O LEU g 45 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N MET g 47 " --> pdb=" O LEU z 534 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'g' and resid 141 through 142 Processing sheet with id=AI1, first strand: chain 'g' and resid 206 through 210 removed outlier: 3.791A pdb=" N GLY g 383 " --> pdb=" O ILE g 209 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'g' and resid 224 through 225 Processing sheet with id=AI3, first strand: chain 'g' and resid 315 through 318 removed outlier: 5.700A pdb=" N VAL g 295 " --> pdb=" O LEU g 317 " (cutoff:3.500A) removed outlier: 6.064A pdb=" N VAL g 244 " --> pdb=" O ILE g 296 " (cutoff:3.500A) removed outlier: 9.460A pdb=" N VAL g 337 " --> pdb=" O VAL g 243 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N LEU g 245 " --> pdb=" O VAL g 337 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI3 Processing sheet with id=AI4, first strand: chain 'g' and resid 359 through 360 Processing sheet with id=AI5, first strand: chain 'g' and resid 482 through 484 Processing sheet with id=AI6, first strand: chain 'h' and resid 201 through 205 removed outlier: 3.894A pdb=" N GLY h 380 " --> pdb=" O ILE h 204 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'h' and resid 219 through 221 removed outlier: 3.527A pdb=" N LEU h 364 " --> pdb=" O GLU h 353 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLU h 353 " --> pdb=" O LEU h 364 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'h' and resid 313 through 315 removed outlier: 6.287A pdb=" N VAL h 293 " --> pdb=" O ALA h 315 " (cutoff:3.500A) removed outlier: 8.761A pdb=" N GLN h 335 " --> pdb=" O ILE h 241 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N SER h 243 " --> pdb=" O GLN h 335 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'h' and resid 313 through 315 removed outlier: 6.287A pdb=" N VAL h 293 " --> pdb=" O ALA h 315 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'h' and resid 409 through 411 Processing sheet with id=AJ2, first strand: chain 'h' and resid 479 through 482 removed outlier: 4.031A pdb=" N ASN h 487 " --> pdb=" O VAL h 482 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'q' and resid 20 through 22 removed outlier: 6.849A pdb=" N LEU z 43 " --> pdb=" O ILE q 541 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N GLN q 543 " --> pdb=" O LEU z 43 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N MET z 45 " --> pdb=" O GLN q 543 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N VAL z 47 " --> pdb=" O ILE q 545 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LYS z 44 " --> pdb=" O THR z 56 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'q' and resid 53 through 56 removed outlier: 3.806A pdb=" N THR q 65 " --> pdb=" O LYS q 53 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'q' and resid 207 through 213 Processing sheet with id=AJ6, first strand: chain 'q' and resid 225 through 228 Processing sheet with id=AJ7, first strand: chain 'q' and resid 319 through 322 removed outlier: 7.546A pdb=" N GLU q 297 " --> pdb=" O LEU q 319 " (cutoff:3.500A) removed outlier: 8.607A pdb=" N LEU q 321 " --> pdb=" O GLU q 297 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N ILE q 299 " --> pdb=" O LEU q 321 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N LYS q 246 " --> pdb=" O VAL q 296 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N CYS q 298 " --> pdb=" O LYS q 246 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'q' and resid 419 through 421 Processing sheet with id=AJ9, first strand: chain 'z' and resid 138 through 139 Processing sheet with id=AK1, first strand: chain 'z' and resid 194 through 199 removed outlier: 6.406A pdb=" N GLU z 195 " --> pdb=" O ILE z 378 " (cutoff:3.500A) removed outlier: 7.458A pdb=" N ILE z 380 " --> pdb=" O GLU z 195 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N MET z 197 " --> pdb=" O ILE z 380 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N LEU z 379 " --> pdb=" O THR z 208 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N THR z 208 " --> pdb=" O LEU z 379 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'z' and resid 214 through 215 Processing sheet with id=AK3, first strand: chain 'z' and resid 315 through 316 removed outlier: 3.518A pdb=" N LEU z 315 " --> pdb=" O PHE z 293 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N TYR z 232 " --> pdb=" O VAL z 294 " (cutoff:3.500A) removed outlier: 8.593A pdb=" N GLN z 337 " --> pdb=" O VAL z 233 " (cutoff:3.500A) removed outlier: 6.982A pdb=" N ILE z 235 " --> pdb=" O GLN z 337 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'z' and resid 490 through 491 Processing sheet with id=AK5, first strand: chain 'P' and resid 99 through 101 removed outlier: 6.373A pdb=" N PHE P 100 " --> pdb=" O GLU P 171 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N LEU P 189 " --> pdb=" O ASN P 200 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N ASN P 200 " --> pdb=" O LEU P 189 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VAL P 191 " --> pdb=" O ILE P 198 " (cutoff:3.500A) 3752 hydrogen bonds defined for protein. 10749 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: 27.01 Time building geometry restraints manager: 23.54 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 11683 1.32 - 1.44: 14458 1.44 - 1.57: 39670 1.57 - 1.69: 10 1.69 - 1.81: 526 Bond restraints: 66347 Sorted by residual: bond pdb=" CA GLU P 98 " pdb=" C GLU P 98 " ideal model delta sigma weight residual 1.521 1.588 -0.067 1.21e-02 6.83e+03 3.08e+01 bond pdb=" CA GLU P 218 " pdb=" C GLU P 218 " ideal model delta sigma weight residual 1.523 1.586 -0.063 1.30e-02 5.92e+03 2.32e+01 bond pdb=" CA GLU P 206 " pdb=" C GLU P 206 " ideal model delta sigma weight residual 1.523 1.590 -0.068 1.41e-02 5.03e+03 2.31e+01 bond pdb=" CA LEU P 205 " pdb=" C LEU P 205 " ideal model delta sigma weight residual 1.522 1.587 -0.065 1.39e-02 5.18e+03 2.19e+01 bond pdb=" CA ILE P 198 " pdb=" C ILE P 198 " ideal model delta sigma weight residual 1.523 1.586 -0.063 1.37e-02 5.33e+03 2.11e+01 ... (remaining 66342 not shown) Histogram of bond angle deviations from ideal: 100.57 - 107.25: 1528 107.25 - 113.93: 39127 113.93 - 120.61: 26407 120.61 - 127.29: 22023 127.29 - 133.97: 408 Bond angle restraints: 89493 Sorted by residual: angle pdb=" N LYS P 95 " pdb=" CA LYS P 95 " pdb=" C LYS P 95 " ideal model delta sigma weight residual 111.28 124.22 -12.94 1.09e+00 8.42e-01 1.41e+02 angle pdb=" N PRO P 173 " pdb=" CA PRO P 173 " pdb=" C PRO P 173 " ideal model delta sigma weight residual 111.03 101.07 9.96 1.54e+00 4.22e-01 4.18e+01 angle pdb=" O ILE P 202 " pdb=" C ILE P 202 " pdb=" N THR P 203 " ideal model delta sigma weight residual 123.18 116.20 6.98 1.08e+00 8.57e-01 4.17e+01 angle pdb=" N THR P 125 " pdb=" CA THR P 125 " pdb=" C THR P 125 " ideal model delta sigma weight residual 108.34 116.17 -7.83 1.31e+00 5.83e-01 3.57e+01 angle pdb=" CA ASN P 108 " pdb=" C ASN P 108 " pdb=" N LYS P 109 " ideal model delta sigma weight residual 118.13 110.61 7.52 1.28e+00 6.10e-01 3.45e+01 ... (remaining 89488 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.35: 40635 17.35 - 34.69: 479 34.69 - 52.04: 56 52.04 - 69.38: 13 69.38 - 86.73: 8 Dihedral angle restraints: 41191 sinusoidal: 16536 harmonic: 24655 Sorted by residual: dihedral pdb=" CA GLN P 116 " pdb=" C GLN P 116 " pdb=" N GLY P 117 " pdb=" CA GLY P 117 " ideal model delta harmonic sigma weight residual 180.00 157.49 22.51 0 5.00e+00 4.00e-02 2.03e+01 dihedral pdb=" CA LEU P 113 " pdb=" C LEU P 113 " pdb=" N ALA P 114 " pdb=" CA ALA P 114 " ideal model delta harmonic sigma weight residual 180.00 162.88 17.12 0 5.00e+00 4.00e-02 1.17e+01 dihedral pdb=" CA SER P 143 " pdb=" C SER P 143 " pdb=" N LEU P 144 " pdb=" CA LEU P 144 " ideal model delta harmonic sigma weight residual 180.00 164.16 15.84 0 5.00e+00 4.00e-02 1.00e+01 ... (remaining 41188 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.061: 9391 0.061 - 0.122: 1229 0.122 - 0.183: 67 0.183 - 0.244: 7 0.244 - 0.305: 2 Chirality restraints: 10696 Sorted by residual: chirality pdb=" CA VAL P 99 " pdb=" N VAL P 99 " pdb=" C VAL P 99 " pdb=" CB VAL P 99 " both_signs ideal model delta sigma weight residual False 2.44 2.75 -0.31 2.00e-01 2.50e+01 2.33e+00 chirality pdb=" CA LYS P 95 " pdb=" N LYS P 95 " pdb=" C LYS P 95 " pdb=" CB LYS P 95 " both_signs ideal model delta sigma weight residual False 2.51 2.24 0.27 2.00e-01 2.50e+01 1.88e+00 chirality pdb=" CA VAL P 197 " pdb=" N VAL P 197 " pdb=" C VAL P 197 " pdb=" CB VAL P 197 " both_signs ideal model delta sigma weight residual False 2.44 2.68 -0.23 2.00e-01 2.50e+01 1.37e+00 ... (remaining 10693 not shown) Planarity restraints: 11542 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LYS P 109 " -0.067 2.00e-02 2.50e+03 1.40e-01 1.95e+02 pdb=" C LYS P 109 " 0.242 2.00e-02 2.50e+03 pdb=" O LYS P 109 " -0.092 2.00e-02 2.50e+03 pdb=" N GLU P 110 " -0.083 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASN P 108 " 0.063 2.00e-02 2.50e+03 1.35e-01 1.82e+02 pdb=" C ASN P 108 " -0.233 2.00e-02 2.50e+03 pdb=" O ASN P 108 " 0.090 2.00e-02 2.50e+03 pdb=" N LYS P 109 " 0.080 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ILE P 202 " 0.035 2.00e-02 2.50e+03 6.69e-02 4.47e+01 pdb=" C ILE P 202 " -0.116 2.00e-02 2.50e+03 pdb=" O ILE P 202 " 0.042 2.00e-02 2.50e+03 pdb=" N THR P 203 " 0.039 2.00e-02 2.50e+03 ... (remaining 11539 not shown) Histogram of nonbonded interaction distances: 1.30 - 2.02: 3 2.02 - 2.74: 6641 2.74 - 3.46: 96538 3.46 - 4.18: 147461 4.18 - 4.90: 274811 Nonbonded interactions: 525454 Sorted by model distance: nonbonded pdb=" OD2 ASP G 69 " pdb=" ND2 ASN P 210 " model vdw 1.304 2.520 nonbonded pdb=" CG ASP G 69 " pdb=" ND2 ASN P 210 " model vdw 1.432 3.350 nonbonded pdb=" CG PRO G 51 " pdb=" OE2 GLU P 206 " model vdw 1.508 3.440 nonbonded pdb=" O PRO D 226 " pdb=" OG1 THR D 227 " model vdw 2.046 2.440 nonbonded pdb=" O PRO d 226 " pdb=" OG1 THR d 227 " model vdw 2.060 2.440 ... (remaining 525449 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'a' } ncs_group { reference = chain 'B' selection = chain 'b' } ncs_group { reference = chain 'D' selection = chain 'd' } ncs_group { reference = chain 'E' selection = chain 'e' } ncs_group { reference = chain 'G' selection = chain 'g' } ncs_group { reference = chain 'H' selection = chain 'h' } ncs_group { reference = chain 'Q' selection = chain 'q' } ncs_group { reference = chain 'Z' selection = chain 'z' } 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: 0.750 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: 0.040 Extract box with map and model: 6.410 Check model and map are aligned: 0.720 Set scattering table: 0.460 Process input model: 140.070 Find NCS groups from input model: 5.700 Set up NCS constraints: 0.430 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.450 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 157.050 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6431 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 : 0.002 0.068 66347 Z= 0.160 Angle : 0.444 12.943 89493 Z= 0.279 Chirality : 0.040 0.305 10696 Planarity : 0.003 0.140 11542 Dihedral : 6.304 86.731 25221 Min Nonbonded Distance : 1.304 Molprobity Statistics. All-atom Clashscore : 3.45 Ramachandran Plot: Outliers : 0.08 % Allowed : 1.88 % Favored : 98.03 % Rotamer: Outliers : 0.11 % Allowed : 1.09 % Favored : 98.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.01 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.63 (0.10), residues: 8544 helix: 3.23 (0.08), residues: 4307 sheet: 0.62 (0.18), residues: 927 loop : 0.07 (0.11), residues: 3310 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP h 497 HIS 0.002 0.000 HIS H 394 PHE 0.007 0.001 PHE H 279 TYR 0.005 0.001 TYR D 270 ARG 0.003 0.000 ARG P 151 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2952 residues out of total 7249 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 2944 time to evaluate : 5.578 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 ASP cc_start: 0.9001 (m-30) cc_final: 0.8759 (p0) REVERT: A 28 GLN cc_start: 0.8794 (mt0) cc_final: 0.8432 (mm-40) REVERT: A 31 LEU cc_start: 0.9005 (mt) cc_final: 0.8761 (tp) REVERT: A 34 MET cc_start: 0.8659 (mtp) cc_final: 0.8179 (mtp) REVERT: A 49 LEU cc_start: 0.8061 (mt) cc_final: 0.7829 (mt) REVERT: A 52 MET cc_start: 0.7247 (ttm) cc_final: 0.6847 (ttm) REVERT: A 103 ILE cc_start: 0.9540 (mt) cc_final: 0.9303 (pt) REVERT: A 104 ILE cc_start: 0.8934 (mt) cc_final: 0.8648 (mt) REVERT: A 107 GLU cc_start: 0.8474 (tp30) cc_final: 0.6968 (tp30) REVERT: A 108 LEU cc_start: 0.9258 (mt) cc_final: 0.8786 (mt) REVERT: A 121 HIS cc_start: 0.8353 (t-90) cc_final: 0.8042 (t-90) REVERT: A 137 ILE cc_start: 0.9188 (mt) cc_final: 0.8971 (mt) REVERT: A 175 PHE cc_start: 0.8592 (t80) cc_final: 0.8340 (t80) REVERT: A 176 PHE cc_start: 0.8506 (m-80) cc_final: 0.8171 (m-80) REVERT: A 198 TYR cc_start: 0.6936 (m-80) cc_final: 0.6317 (m-80) REVERT: A 309 GLU cc_start: 0.9392 (mm-30) cc_final: 0.9000 (mt-10) REVERT: A 310 PHE cc_start: 0.8859 (m-80) cc_final: 0.8426 (m-80) REVERT: A 359 ASP cc_start: 0.9019 (m-30) cc_final: 0.8632 (t0) REVERT: A 413 LEU cc_start: 0.9276 (mt) cc_final: 0.9064 (mt) REVERT: A 415 SER cc_start: 0.8557 (m) cc_final: 0.8114 (p) REVERT: A 426 GLU cc_start: 0.9035 (mp0) cc_final: 0.8587 (mp0) REVERT: A 434 ASP cc_start: 0.9297 (t70) cc_final: 0.9043 (t0) REVERT: A 444 GLU cc_start: 0.9039 (mt-10) cc_final: 0.8748 (mp0) REVERT: A 446 LEU cc_start: 0.9041 (mm) cc_final: 0.8232 (tp) REVERT: A 450 GLU cc_start: 0.8391 (mm-30) cc_final: 0.8025 (mm-30) REVERT: A 451 PHE cc_start: 0.8927 (t80) cc_final: 0.8580 (t80) REVERT: A 458 ILE cc_start: 0.9255 (mm) cc_final: 0.8892 (mp) REVERT: A 460 LYS cc_start: 0.9527 (tttt) cc_final: 0.9315 (ttpp) REVERT: A 461 THR cc_start: 0.8255 (m) cc_final: 0.7954 (t) REVERT: A 468 LYS cc_start: 0.8822 (mmtt) cc_final: 0.8243 (mttm) REVERT: A 476 LYS cc_start: 0.9211 (mttt) cc_final: 0.8781 (mttt) REVERT: A 477 LEU cc_start: 0.9022 (tp) cc_final: 0.8550 (tp) REVERT: A 481 HIS cc_start: 0.8495 (m-70) cc_final: 0.8128 (m-70) REVERT: A 486 MET cc_start: 0.9114 (ttm) cc_final: 0.8868 (tmm) REVERT: A 502 LEU cc_start: 0.8410 (mt) cc_final: 0.8029 (mt) REVERT: B 40 LYS cc_start: 0.8660 (mmmt) cc_final: 0.8145 (mmmm) REVERT: B 44 LYS cc_start: 0.8256 (tttp) cc_final: 0.7685 (mmmt) REVERT: B 46 LEU cc_start: 0.9071 (mp) cc_final: 0.8684 (mp) REVERT: B 47 GLN cc_start: 0.8366 (tt0) cc_final: 0.8032 (tt0) REVERT: B 67 ILE cc_start: 0.8549 (mt) cc_final: 0.8311 (mt) REVERT: B 75 LYS cc_start: 0.9150 (mttm) cc_final: 0.8697 (mttm) REVERT: B 77 LEU cc_start: 0.9442 (tp) cc_final: 0.8997 (mm) REVERT: B 96 THR cc_start: 0.9380 (m) cc_final: 0.8930 (p) REVERT: B 98 LEU cc_start: 0.9242 (tp) cc_final: 0.8828 (tp) REVERT: B 101 GLU cc_start: 0.8684 (mm-30) cc_final: 0.7948 (mm-30) REVERT: B 102 LEU cc_start: 0.9305 (mt) cc_final: 0.9100 (mt) REVERT: B 109 LEU cc_start: 0.9612 (mt) cc_final: 0.9409 (mt) REVERT: B 111 ASP cc_start: 0.8853 (t70) cc_final: 0.8633 (t0) REVERT: B 122 GLU cc_start: 0.8992 (tt0) cc_final: 0.8436 (tp30) REVERT: B 155 HIS cc_start: 0.8280 (m90) cc_final: 0.7732 (t70) REVERT: B 212 PHE cc_start: 0.6385 (t80) cc_final: 0.5848 (t80) REVERT: B 214 LEU cc_start: 0.8907 (mt) cc_final: 0.8440 (mt) REVERT: B 284 PHE cc_start: 0.7460 (t80) cc_final: 0.7088 (t80) REVERT: B 291 TYR cc_start: 0.7884 (t80) cc_final: 0.7521 (t80) REVERT: B 317 LEU cc_start: 0.9559 (tm) cc_final: 0.9353 (tm) REVERT: B 356 PHE cc_start: 0.7861 (m-80) cc_final: 0.7447 (m-80) REVERT: B 381 GLU cc_start: 0.6007 (tt0) cc_final: 0.5132 (tt0) REVERT: B 384 LEU cc_start: 0.8972 (mt) cc_final: 0.8550 (pp) REVERT: B 418 GLU cc_start: 0.8918 (tp30) cc_final: 0.8138 (tp30) REVERT: B 426 LYS cc_start: 0.8966 (mttt) cc_final: 0.8682 (mmmm) REVERT: B 428 LEU cc_start: 0.9068 (mt) cc_final: 0.8828 (mt) REVERT: B 437 LEU cc_start: 0.8660 (mt) cc_final: 0.8314 (mt) REVERT: B 450 PHE cc_start: 0.7427 (m-80) cc_final: 0.6999 (m-80) REVERT: B 454 GLU cc_start: 0.8793 (tt0) cc_final: 0.7790 (tp30) REVERT: B 458 LYS cc_start: 0.9063 (mttt) cc_final: 0.8420 (tttt) REVERT: B 459 LEU cc_start: 0.8649 (tp) cc_final: 0.8437 (mm) REVERT: B 492 LYS cc_start: 0.9325 (tttt) cc_final: 0.8901 (mppt) REVERT: B 495 ARG cc_start: 0.9216 (ttt180) cc_final: 0.8883 (ttm-80) REVERT: D 17 PRO cc_start: 0.8715 (Cg_exo) cc_final: 0.7976 (Cg_endo) REVERT: D 21 ARG cc_start: 0.8253 (ttm110) cc_final: 0.7938 (mtm180) REVERT: D 22 LYS cc_start: 0.9137 (mttt) cc_final: 0.8759 (mmtm) REVERT: D 31 VAL cc_start: 0.8888 (t) cc_final: 0.8523 (p) REVERT: D 50 THR cc_start: 0.8598 (p) cc_final: 0.7995 (m) REVERT: D 55 ILE cc_start: 0.8569 (mt) cc_final: 0.8318 (mm) REVERT: D 59 ASN cc_start: 0.7483 (p0) cc_final: 0.5907 (t0) REVERT: D 71 LEU cc_start: 0.8507 (mt) cc_final: 0.8069 (mt) REVERT: D 72 HIS cc_start: 0.8947 (t-90) cc_final: 0.8561 (t70) REVERT: D 80 GLU cc_start: 0.9402 (mt-10) cc_final: 0.8775 (mt-10) REVERT: D 85 GLN cc_start: 0.8711 (tp40) cc_final: 0.8472 (tp40) REVERT: D 99 LEU cc_start: 0.8956 (mt) cc_final: 0.8546 (mt) REVERT: D 103 LEU cc_start: 0.9408 (mt) cc_final: 0.9075 (mt) REVERT: D 110 LEU cc_start: 0.9482 (mt) cc_final: 0.9229 (mt) REVERT: D 126 SER cc_start: 0.9287 (m) cc_final: 0.8962 (p) REVERT: D 193 ASP cc_start: 0.6405 (m-30) cc_final: 0.5854 (p0) REVERT: D 360 ILE cc_start: 0.8424 (mt) cc_final: 0.7757 (tp) REVERT: D 394 LEU cc_start: 0.9035 (mt) cc_final: 0.8809 (mt) REVERT: D 395 HIS cc_start: 0.9329 (t70) cc_final: 0.9129 (t70) REVERT: D 427 LYS cc_start: 0.9464 (tttt) cc_final: 0.8864 (mtmm) REVERT: D 441 GLN cc_start: 0.8714 (mm-40) cc_final: 0.8125 (mm-40) REVERT: D 442 GLU cc_start: 0.9227 (mm-30) cc_final: 0.8440 (mm-30) REVERT: D 447 LEU cc_start: 0.8925 (mt) cc_final: 0.8487 (mt) REVERT: D 457 ASN cc_start: 0.8239 (m-40) cc_final: 0.7987 (p0) REVERT: D 464 LYS cc_start: 0.9092 (tttt) cc_final: 0.8424 (tttt) REVERT: D 468 GLU cc_start: 0.9040 (mt-10) cc_final: 0.8586 (mt-10) REVERT: D 472 LYS cc_start: 0.9395 (mttt) cc_final: 0.9105 (ptpp) REVERT: D 475 ASN cc_start: 0.8982 (m-40) cc_final: 0.8609 (p0) REVERT: D 502 LEU cc_start: 0.8780 (tp) cc_final: 0.8294 (tp) REVERT: D 509 THR cc_start: 0.9465 (m) cc_final: 0.9075 (p) REVERT: D 513 GLU cc_start: 0.8830 (mm-30) cc_final: 0.8386 (mm-30) REVERT: D 516 LYS cc_start: 0.9292 (mtmt) cc_final: 0.8920 (pttm) REVERT: D 519 LEU cc_start: 0.9338 (mt) cc_final: 0.9107 (mt) REVERT: D 520 ARG cc_start: 0.7948 (mtp85) cc_final: 0.7187 (mtp85) REVERT: E 96 LEU cc_start: 0.7510 (pp) cc_final: 0.7018 (pp) REVERT: E 103 LEU cc_start: 0.9194 (tp) cc_final: 0.8872 (tp) REVERT: E 122 VAL cc_start: 0.9182 (t) cc_final: 0.8896 (m) REVERT: E 125 LEU cc_start: 0.8855 (tp) cc_final: 0.8400 (pp) REVERT: E 129 LEU cc_start: 0.9093 (mt) cc_final: 0.8819 (mt) REVERT: E 132 GLN cc_start: 0.9327 (mm-40) cc_final: 0.9121 (mm-40) REVERT: E 135 GLU cc_start: 0.9271 (mt-10) cc_final: 0.9011 (mt-10) REVERT: E 142 HIS cc_start: 0.8471 (t-90) cc_final: 0.8028 (t-90) REVERT: E 162 GLU cc_start: 0.9178 (tt0) cc_final: 0.8771 (tm-30) REVERT: E 163 GLU cc_start: 0.8908 (mt-10) cc_final: 0.8572 (mt-10) REVERT: E 168 ILE cc_start: 0.8655 (mt) cc_final: 0.8164 (tp) REVERT: E 203 MET cc_start: 0.9098 (mmp) cc_final: 0.8814 (mtp) REVERT: E 210 ASN cc_start: 0.8510 (m-40) cc_final: 0.8276 (m-40) REVERT: E 226 MET cc_start: 0.6027 (tpp) cc_final: 0.5755 (tpp) REVERT: E 365 ARG cc_start: 0.7869 (mtm180) cc_final: 0.7587 (ttt-90) REVERT: E 418 GLU cc_start: 0.8160 (mt-10) cc_final: 0.7696 (mt-10) REVERT: E 420 GLU cc_start: 0.8244 (mt-10) cc_final: 0.7805 (mm-30) REVERT: E 423 LEU cc_start: 0.9509 (mt) cc_final: 0.9148 (mt) REVERT: E 424 HIS cc_start: 0.8844 (t70) cc_final: 0.8478 (t70) REVERT: E 429 VAL cc_start: 0.9369 (t) cc_final: 0.8991 (m) REVERT: E 437 SER cc_start: 0.7598 (p) cc_final: 0.7109 (p) REVERT: E 447 GLU cc_start: 0.9108 (mp0) cc_final: 0.8780 (mp0) REVERT: E 472 PHE cc_start: 0.8812 (t80) cc_final: 0.8512 (t80) REVERT: E 479 ILE cc_start: 0.9491 (mm) cc_final: 0.9221 (mm) REVERT: E 481 MET cc_start: 0.8819 (mtp) cc_final: 0.8544 (mtp) REVERT: E 485 GLU cc_start: 0.8640 (tt0) cc_final: 0.8305 (tt0) REVERT: E 497 THR cc_start: 0.9375 (m) cc_final: 0.9154 (p) REVERT: E 522 MET cc_start: 0.8185 (mmt) cc_final: 0.7481 (mmt) REVERT: E 526 PHE cc_start: 0.8704 (m-80) cc_final: 0.8309 (m-80) REVERT: E 535 LYS cc_start: 0.9076 (tttt) cc_final: 0.8477 (ptpt) REVERT: E 537 GLN cc_start: 0.8699 (mt0) cc_final: 0.8393 (mt0) REVERT: E 539 LEU cc_start: 0.9133 (mt) cc_final: 0.8710 (mm) REVERT: E 543 GLN cc_start: 0.9112 (mt0) cc_final: 0.8827 (mt0) REVERT: E 548 ILE cc_start: 0.9393 (mt) cc_final: 0.8740 (mm) REVERT: E 550 LYS cc_start: 0.8613 (pttt) cc_final: 0.8247 (pttt) REVERT: G 31 VAL cc_start: 0.8800 (t) cc_final: 0.8455 (p) REVERT: G 44 MET cc_start: 0.7900 (mmm) cc_final: 0.7379 (mmm) REVERT: G 57 LEU cc_start: 0.8550 (mt) cc_final: 0.8111 (mm) REVERT: G 67 GLU cc_start: 0.8250 (mm-30) cc_final: 0.7864 (tp30) REVERT: G 72 HIS cc_start: 0.7369 (t-90) cc_final: 0.6929 (t-90) REVERT: G 94 THR cc_start: 0.8910 (p) cc_final: 0.8678 (t) REVERT: G 102 GLU cc_start: 0.8560 (tp30) cc_final: 0.8123 (tp30) REVERT: G 113 GLU cc_start: 0.8717 (mt-10) cc_final: 0.8424 (mt-10) REVERT: G 117 HIS cc_start: 0.8452 (t-90) cc_final: 0.8115 (t-90) REVERT: G 122 ILE cc_start: 0.8999 (mt) cc_final: 0.8700 (pt) REVERT: G 123 GLN cc_start: 0.9200 (mt0) cc_final: 0.8899 (pt0) REVERT: G 126 LYS cc_start: 0.9063 (mttt) cc_final: 0.8665 (mtmm) REVERT: G 127 LYS cc_start: 0.9416 (mmtt) cc_final: 0.9136 (mmtt) REVERT: G 133 LEU cc_start: 0.9159 (mt) cc_final: 0.8950 (mt) REVERT: G 144 ASP cc_start: 0.7987 (t0) cc_final: 0.7611 (t0) REVERT: G 147 ASN cc_start: 0.8020 (t0) cc_final: 0.7681 (t0) REVERT: G 173 GLU cc_start: 0.8632 (mt-10) cc_final: 0.8366 (mt-10) REVERT: G 203 TYR cc_start: 0.7960 (m-80) cc_final: 0.6880 (m-80) REVERT: G 398 ASP cc_start: 0.8933 (t0) cc_final: 0.8364 (m-30) REVERT: G 400 MET cc_start: 0.9107 (mtm) cc_final: 0.8484 (tpp) REVERT: G 420 GLU cc_start: 0.9064 (mp0) cc_final: 0.8843 (mp0) REVERT: G 421 MET cc_start: 0.9149 (tpt) cc_final: 0.7397 (tpt) REVERT: G 426 LYS cc_start: 0.8847 (tppt) cc_final: 0.8611 (tptt) REVERT: G 443 GLN cc_start: 0.8519 (tp40) cc_final: 0.8286 (tp40) REVERT: G 447 ASP cc_start: 0.8522 (m-30) cc_final: 0.7732 (m-30) REVERT: G 459 ASN cc_start: 0.8960 (m-40) cc_final: 0.8665 (p0) REVERT: G 468 LEU cc_start: 0.9335 (tp) cc_final: 0.8941 (tp) REVERT: G 475 HIS cc_start: 0.7814 (m-70) cc_final: 0.7312 (m-70) REVERT: G 481 THR cc_start: 0.8574 (p) cc_final: 0.7898 (m) REVERT: G 508 GLN cc_start: 0.9076 (mm-40) cc_final: 0.8798 (mm110) REVERT: G 516 SER cc_start: 0.9097 (t) cc_final: 0.8704 (p) REVERT: G 523 VAL cc_start: 0.9542 (t) cc_final: 0.9255 (p) REVERT: G 526 ILE cc_start: 0.8536 (mp) cc_final: 0.8168 (mm) REVERT: H 25 GLN cc_start: 0.8237 (mm-40) cc_final: 0.7638 (mm110) REVERT: H 40 LEU cc_start: 0.9095 (mp) cc_final: 0.8848 (mp) REVERT: H 49 SER cc_start: 0.6898 (m) cc_final: 0.6631 (p) REVERT: H 65 ASP cc_start: 0.8957 (t0) cc_final: 0.8142 (p0) REVERT: H 70 LEU cc_start: 0.9344 (mt) cc_final: 0.8899 (pp) REVERT: H 82 THR cc_start: 0.9098 (m) cc_final: 0.8875 (p) REVERT: H 104 LEU cc_start: 0.9002 (mt) cc_final: 0.8623 (mt) REVERT: H 107 GLU cc_start: 0.8085 (tp30) cc_final: 0.7645 (tp30) REVERT: H 108 LEU cc_start: 0.9368 (mt) cc_final: 0.9061 (mt) REVERT: H 109 MET cc_start: 0.9314 (mmm) cc_final: 0.8744 (mmm) REVERT: H 111 GLU cc_start: 0.8510 (mm-30) cc_final: 0.7736 (mm-30) REVERT: H 113 LYS cc_start: 0.9137 (tttt) cc_final: 0.8759 (ttpp) REVERT: H 126 MET cc_start: 0.8664 (mtm) cc_final: 0.8336 (tmm) REVERT: H 130 ARG cc_start: 0.8908 (mtt180) cc_final: 0.7463 (tpp80) REVERT: H 131 LYS cc_start: 0.9129 (tttp) cc_final: 0.8908 (tmtt) REVERT: H 354 GLU cc_start: 0.7410 (mt-10) cc_final: 0.7023 (tp30) REVERT: H 399 ILE cc_start: 0.8301 (mm) cc_final: 0.8007 (tt) REVERT: H 402 ARG cc_start: 0.9169 (mtt180) cc_final: 0.8753 (mtt180) REVERT: H 404 LEU cc_start: 0.9233 (tp) cc_final: 0.8879 (pp) REVERT: H 410 VAL cc_start: 0.8043 (m) cc_final: 0.6282 (m) REVERT: H 421 SER cc_start: 0.9530 (m) cc_final: 0.8543 (p) REVERT: H 424 LEU cc_start: 0.9548 (mt) cc_final: 0.9248 (mt) REVERT: H 425 ARG cc_start: 0.8936 (mtt-85) cc_final: 0.8562 (mmt180) REVERT: H 442 PHE cc_start: 0.8790 (t80) cc_final: 0.8399 (t80) REVERT: H 451 ARG cc_start: 0.9048 (ttt180) cc_final: 0.8251 (ttm110) REVERT: H 453 LEU cc_start: 0.9207 (mt) cc_final: 0.8887 (mm) REVERT: H 455 GLU cc_start: 0.8739 (mt-10) cc_final: 0.8305 (mt-10) REVERT: H 460 ASP cc_start: 0.8217 (t0) cc_final: 0.7670 (t0) REVERT: H 463 GLU cc_start: 0.8792 (tt0) cc_final: 0.8459 (tt0) REVERT: H 469 ARG cc_start: 0.8447 (mtm-85) cc_final: 0.8191 (ptp90) REVERT: H 488 ILE cc_start: 0.8897 (pt) cc_final: 0.8619 (mm) REVERT: H 498 GLU cc_start: 0.8457 (mt-10) cc_final: 0.8008 (pm20) REVERT: H 503 LYS cc_start: 0.9424 (tppt) cc_final: 0.8981 (mtpt) REVERT: H 504 ILE cc_start: 0.9197 (mt) cc_final: 0.8913 (pt) REVERT: H 508 ASN cc_start: 0.9030 (m-40) cc_final: 0.8801 (m110) REVERT: H 514 THR cc_start: 0.9115 (m) cc_final: 0.8708 (p) REVERT: Q 61 LYS cc_start: 0.9215 (tttt) cc_final: 0.8940 (tttt) REVERT: Q 63 ILE cc_start: 0.8169 (mt) cc_final: 0.7828 (mp) REVERT: Q 72 LEU cc_start: 0.9193 (mt) cc_final: 0.8980 (mt) REVERT: Q 77 ILE cc_start: 0.8102 (mt) cc_final: 0.7056 (mt) REVERT: Q 83 LYS cc_start: 0.9369 (mttm) cc_final: 0.8954 (mmtp) REVERT: Q 92 GLN cc_start: 0.8188 (mm110) cc_final: 0.7965 (mm110) REVERT: Q 93 LYS cc_start: 0.9126 (tptt) cc_final: 0.8614 (tptt) REVERT: Q 95 ASP cc_start: 0.8573 (m-30) cc_final: 0.7956 (t0) REVERT: Q 96 MET cc_start: 0.7755 (mmp) cc_final: 0.7402 (mmm) REVERT: Q 116 LYS cc_start: 0.9239 (mttt) cc_final: 0.9027 (mmmm) REVERT: Q 117 LEU cc_start: 0.9576 (mt) cc_final: 0.9136 (mt) REVERT: Q 129 GLN cc_start: 0.8714 (tt0) cc_final: 0.8070 (tt0) REVERT: Q 131 TYR cc_start: 0.8631 (m-10) cc_final: 0.8325 (m-10) REVERT: Q 162 MET cc_start: 0.8439 (tpt) cc_final: 0.8100 (tpt) REVERT: Q 164 LYS cc_start: 0.9316 (tttt) cc_final: 0.9011 (mtmt) REVERT: Q 166 VAL cc_start: 0.9257 (t) cc_final: 0.9052 (p) REVERT: Q 170 LYS cc_start: 0.9027 (mttt) cc_final: 0.8720 (mtmm) REVERT: Q 171 LYS cc_start: 0.8814 (mmmt) cc_final: 0.8437 (mtmm) REVERT: Q 180 GLU cc_start: 0.8785 (tp30) cc_final: 0.8550 (tp30) REVERT: Q 190 LEU cc_start: 0.9160 (mt) cc_final: 0.8727 (pp) REVERT: Q 205 ASP cc_start: 0.9317 (m-30) cc_final: 0.8836 (t0) REVERT: Q 211 LYS cc_start: 0.8853 (pttt) cc_final: 0.8606 (ptmt) REVERT: Q 224 LYS cc_start: 0.8256 (tttt) cc_final: 0.7873 (tptm) REVERT: Q 228 PHE cc_start: 0.8277 (m-80) cc_final: 0.7623 (m-80) REVERT: Q 299 ILE cc_start: 0.9674 (mt) cc_final: 0.9439 (tp) REVERT: Q 384 ILE cc_start: 0.9314 (mt) cc_final: 0.8971 (tp) REVERT: Q 398 GLU cc_start: 0.8682 (tt0) cc_final: 0.8349 (tt0) REVERT: Q 409 LYS cc_start: 0.9348 (pttt) cc_final: 0.9064 (pttt) REVERT: Q 418 LYS cc_start: 0.8830 (mmtt) cc_final: 0.8509 (mmtm) REVERT: Q 429 GLU cc_start: 0.9003 (tp30) cc_final: 0.8088 (tp30) REVERT: Q 430 LEU cc_start: 0.8969 (mt) cc_final: 0.8722 (pp) REVERT: Q 445 LEU cc_start: 0.8684 (mt) cc_final: 0.8400 (mt) REVERT: Q 471 VAL cc_start: 0.9055 (m) cc_final: 0.8831 (p) REVERT: Q 472 ASN cc_start: 0.9147 (m-40) cc_final: 0.8736 (p0) REVERT: Q 473 GLU cc_start: 0.9019 (mt-10) cc_final: 0.8773 (tp30) REVERT: Q 475 LEU cc_start: 0.8885 (mp) cc_final: 0.8540 (mp) REVERT: Q 518 TYR cc_start: 0.7782 (m-80) cc_final: 0.7169 (m-80) REVERT: Q 524 LYS cc_start: 0.8476 (mmtt) cc_final: 0.8209 (tttp) REVERT: Q 525 LYS cc_start: 0.8860 (mtpt) cc_final: 0.8520 (mtpt) REVERT: Q 533 GLU cc_start: 0.8875 (mm-30) cc_final: 0.8561 (tm-30) REVERT: Q 539 LEU cc_start: 0.9197 (mt) cc_final: 0.8911 (mt) REVERT: Z 23 VAL cc_start: 0.9160 (t) cc_final: 0.8829 (t) REVERT: Z 30 GLN cc_start: 0.8827 (tt0) cc_final: 0.7980 (tp-100) REVERT: Z 34 GLU cc_start: 0.8691 (tt0) cc_final: 0.8450 (tt0) REVERT: Z 55 LEU cc_start: 0.8378 (mt) cc_final: 0.7743 (mt) REVERT: Z 72 THR cc_start: 0.9442 (m) cc_final: 0.9161 (m) REVERT: Z 76 ILE cc_start: 0.9171 (mt) cc_final: 0.8969 (mt) REVERT: Z 93 THR cc_start: 0.8809 (m) cc_final: 0.8307 (p) REVERT: Z 96 CYS cc_start: 0.9265 (m) cc_final: 0.8497 (p) REVERT: Z 100 GLU cc_start: 0.8489 (tp30) cc_final: 0.7315 (tp30) REVERT: Z 104 GLN cc_start: 0.8955 (mm-40) cc_final: 0.8548 (mm-40) REVERT: Z 106 HIS cc_start: 0.8862 (t70) cc_final: 0.8286 (t-90) REVERT: Z 110 GLN cc_start: 0.8541 (mt0) cc_final: 0.7887 (mt0) REVERT: Z 120 ASP cc_start: 0.8762 (m-30) cc_final: 0.8551 (m-30) REVERT: Z 124 ILE cc_start: 0.9332 (mt) cc_final: 0.8829 (tp) REVERT: Z 128 GLU cc_start: 0.8826 (mm-30) cc_final: 0.8401 (mm-30) REVERT: Z 131 LYS cc_start: 0.9330 (mttt) cc_final: 0.9038 (mmtt) REVERT: Z 152 GLN cc_start: 0.8857 (mt0) cc_final: 0.8612 (mt0) REVERT: Z 160 THR cc_start: 0.8524 (m) cc_final: 0.8030 (p) REVERT: Z 176 ASP cc_start: 0.9009 (m-30) cc_final: 0.8629 (m-30) REVERT: Z 206 ASP cc_start: 0.7911 (m-30) cc_final: 0.7548 (m-30) REVERT: Z 210 ILE cc_start: 0.8102 (mm) cc_final: 0.7722 (mp) REVERT: Z 297 ASN cc_start: 0.8191 (m-40) cc_final: 0.7967 (m-40) REVERT: Z 325 MET cc_start: 0.8281 (mmp) cc_final: 0.7150 (mmp) REVERT: Z 327 ARG cc_start: 0.9400 (mtt180) cc_final: 0.9135 (mmt-90) REVERT: Z 335 GLU cc_start: 0.7812 (mt-10) cc_final: 0.7554 (tt0) REVERT: Z 342 ASP cc_start: 0.8526 (m-30) cc_final: 0.8257 (t0) REVERT: Z 357 GLU cc_start: 0.8675 (tt0) cc_final: 0.7385 (tm-30) REVERT: Z 377 THR cc_start: 0.7814 (m) cc_final: 0.7472 (p) REVERT: Z 390 GLN cc_start: 0.8561 (mt0) cc_final: 0.8294 (mt0) REVERT: Z 404 ASN cc_start: 0.9044 (m-40) cc_final: 0.8456 (m-40) REVERT: Z 419 TYR cc_start: 0.8251 (m-80) cc_final: 0.7903 (m-10) REVERT: Z 431 MET cc_start: 0.6668 (mmt) cc_final: 0.6427 (ptt) REVERT: Z 439 LYS cc_start: 0.8965 (mtpp) cc_final: 0.8722 (mmmt) REVERT: Z 456 LYS cc_start: 0.9441 (mttt) cc_final: 0.8863 (ptpt) REVERT: Z 465 ASP cc_start: 0.8822 (t0) cc_final: 0.7603 (t0) REVERT: Z 469 VAL cc_start: 0.9336 (t) cc_final: 0.9120 (m) REVERT: Z 474 GLU cc_start: 0.9088 (mt-10) cc_final: 0.8186 (tm-30) REVERT: Z 475 ASP cc_start: 0.9016 (m-30) cc_final: 0.8558 (t70) REVERT: Z 477 LEU cc_start: 0.9199 (mt) cc_final: 0.8799 (mt) REVERT: Z 504 GLU cc_start: 0.9151 (mm-30) cc_final: 0.8702 (tp30) REVERT: Z 506 ILE cc_start: 0.7788 (mt) cc_final: 0.7457 (tt) REVERT: Z 514 ARG cc_start: 0.9221 (ttp-170) cc_final: 0.8647 (ttp80) REVERT: Z 528 LEU cc_start: 0.9392 (mt) cc_final: 0.9097 (mt) REVERT: a 19 LYS cc_start: 0.8440 (tmmt) cc_final: 0.7450 (tmtt) REVERT: a 26 ARG cc_start: 0.8839 (mtt180) cc_final: 0.8475 (mtm-85) REVERT: a 34 MET cc_start: 0.8117 (mtp) cc_final: 0.7752 (mtp) REVERT: a 41 LYS cc_start: 0.8731 (pttt) cc_final: 0.8519 (ptpp) REVERT: a 81 LYS cc_start: 0.9205 (mttt) cc_final: 0.8856 (mmtt) REVERT: a 103 ILE cc_start: 0.9753 (mt) cc_final: 0.9543 (tp) REVERT: a 139 PHE cc_start: 0.8973 (t80) cc_final: 0.8588 (t80) REVERT: a 156 LEU cc_start: 0.8942 (tp) cc_final: 0.8730 (tp) REVERT: a 176 PHE cc_start: 0.8312 (m-80) cc_final: 0.7978 (m-80) REVERT: a 179 MET cc_start: 0.8412 (mmt) cc_final: 0.8166 (mmt) REVERT: a 426 GLU cc_start: 0.8970 (mp0) cc_final: 0.8748 (mp0) REVERT: a 446 LEU cc_start: 0.9093 (mt) cc_final: 0.8328 (mp) REVERT: a 458 ILE cc_start: 0.9634 (mm) cc_final: 0.9292 (mp) REVERT: a 460 LYS cc_start: 0.9516 (tttt) cc_final: 0.9187 (mtmm) REVERT: a 461 THR cc_start: 0.9044 (m) cc_final: 0.8724 (p) REVERT: a 468 LYS cc_start: 0.7757 (mmtt) cc_final: 0.7380 (mmtt) REVERT: a 469 ASP cc_start: 0.7072 (t0) cc_final: 0.6136 (t0) REVERT: a 472 GLU cc_start: 0.8571 (tt0) cc_final: 0.8131 (pp20) REVERT: a 477 LEU cc_start: 0.9074 (tp) cc_final: 0.7917 (tp) REVERT: a 481 HIS cc_start: 0.8586 (m-70) cc_final: 0.8056 (m-70) REVERT: a 525 VAL cc_start: 0.9380 (t) cc_final: 0.8989 (m) REVERT: a 529 LYS cc_start: 0.9330 (mttt) cc_final: 0.8988 (ptpt) REVERT: a 532 LEU cc_start: 0.9243 (tt) cc_final: 0.8707 (tt) REVERT: a 533 GLU cc_start: 0.9156 (mm-30) cc_final: 0.8865 (mm-30) REVERT: a 539 LEU cc_start: 0.9164 (mt) cc_final: 0.8941 (mt) REVERT: a 544 MET cc_start: 0.7704 (ttp) cc_final: 0.6660 (ttp) REVERT: b 42 MET cc_start: 0.7178 (mmp) cc_final: 0.6655 (mmp) REVERT: b 45 LEU cc_start: 0.9041 (mt) cc_final: 0.8309 (mt) REVERT: b 46 LEU cc_start: 0.9083 (mp) cc_final: 0.8685 (mm) REVERT: b 75 LYS cc_start: 0.9614 (mttt) cc_final: 0.9329 (mttm) REVERT: b 77 LEU cc_start: 0.9363 (tp) cc_final: 0.9047 (tp) REVERT: b 82 LYS cc_start: 0.8749 (mttt) cc_final: 0.8529 (pttm) REVERT: b 101 GLU cc_start: 0.8864 (mm-30) cc_final: 0.7400 (mm-30) REVERT: b 102 LEU cc_start: 0.9563 (mt) cc_final: 0.9182 (pp) REVERT: b 104 ARG cc_start: 0.8622 (mtt-85) cc_final: 0.8402 (mtt-85) REVERT: b 105 GLU cc_start: 0.8757 (mm-30) cc_final: 0.8277 (mm-30) REVERT: b 107 GLU cc_start: 0.8784 (tt0) cc_final: 0.8504 (tt0) REVERT: b 116 HIS cc_start: 0.8247 (t-90) cc_final: 0.7741 (t-90) REVERT: b 118 GLN cc_start: 0.9099 (mm-40) cc_final: 0.8428 (mm-40) REVERT: b 122 GLU cc_start: 0.9295 (mt-10) cc_final: 0.8993 (mt-10) REVERT: b 135 LEU cc_start: 0.9331 (mt) cc_final: 0.9090 (mt) REVERT: b 270 LYS cc_start: 0.8565 (tttt) cc_final: 0.8161 (mttp) REVERT: b 308 HIS cc_start: 0.8232 (t-170) cc_final: 0.7987 (p-80) REVERT: b 399 ARG cc_start: 0.8389 (ttm170) cc_final: 0.8185 (ttm170) REVERT: b 409 MET cc_start: 0.9072 (mmt) cc_final: 0.8704 (mmt) REVERT: b 437 LEU cc_start: 0.9394 (mt) cc_final: 0.9142 (mt) REVERT: b 440 LEU cc_start: 0.9391 (mt) cc_final: 0.9062 (tt) REVERT: b 446 ASP cc_start: 0.8041 (t0) cc_final: 0.7171 (m-30) REVERT: b 494 LYS cc_start: 0.9414 (mmtt) cc_final: 0.9111 (mmtt) REVERT: d 19 GLU cc_start: 0.8742 (mt-10) cc_final: 0.7643 (mt-10) REVERT: d 21 ARG cc_start: 0.9095 (ttm110) cc_final: 0.7421 (tpp80) REVERT: d 31 VAL cc_start: 0.8723 (t) cc_final: 0.8453 (t) REVERT: d 39 LEU cc_start: 0.8361 (tp) cc_final: 0.7912 (tp) REVERT: d 54 GLU cc_start: 0.8489 (tt0) cc_final: 0.8151 (mp0) REVERT: d 71 LEU cc_start: 0.8181 (mt) cc_final: 0.7893 (mt) REVERT: d 72 HIS cc_start: 0.8941 (t-90) cc_final: 0.8299 (t70) REVERT: d 80 GLU cc_start: 0.9161 (mt-10) cc_final: 0.8652 (mp0) REVERT: d 97 VAL cc_start: 0.9656 (t) cc_final: 0.9406 (p) REVERT: d 99 LEU cc_start: 0.9085 (mt) cc_final: 0.8806 (mt) REVERT: d 103 LEU cc_start: 0.9596 (mt) cc_final: 0.9343 (mm) REVERT: d 108 GLU cc_start: 0.9105 (tt0) cc_final: 0.8341 (tm-30) REVERT: d 110 LEU cc_start: 0.9532 (mt) cc_final: 0.8993 (mt) REVERT: d 111 LEU cc_start: 0.9162 (mt) cc_final: 0.8889 (mt) REVERT: d 112 ASN cc_start: 0.8813 (m-40) cc_final: 0.7874 (m110) REVERT: d 113 LYS cc_start: 0.9556 (mttt) cc_final: 0.9236 (mttt) REVERT: d 116 HIS cc_start: 0.8497 (t-90) cc_final: 0.8153 (t-90) REVERT: d 120 ILE cc_start: 0.9386 (mt) cc_final: 0.8545 (mt) REVERT: d 123 SER cc_start: 0.9310 (m) cc_final: 0.8931 (p) REVERT: d 124 PHE cc_start: 0.8899 (m-10) cc_final: 0.8316 (m-10) REVERT: d 134 ILE cc_start: 0.9481 (mt) cc_final: 0.9217 (mt) REVERT: d 169 PHE cc_start: 0.9098 (m-80) cc_final: 0.8864 (t80) REVERT: d 410 LEU cc_start: 0.7775 (mt) cc_final: 0.7441 (mt) REVERT: d 427 LYS cc_start: 0.9526 (tttt) cc_final: 0.9105 (tttt) REVERT: d 432 MET cc_start: 0.7599 (mmm) cc_final: 0.6757 (mmm) REVERT: d 438 PHE cc_start: 0.8528 (m-80) cc_final: 0.8248 (m-80) REVERT: d 442 GLU cc_start: 0.8812 (mm-30) cc_final: 0.8225 (mm-30) REVERT: d 443 PHE cc_start: 0.8997 (t80) cc_final: 0.8291 (t80) REVERT: d 447 LEU cc_start: 0.9127 (mt) cc_final: 0.8517 (mt) REVERT: d 510 LEU cc_start: 0.9013 (mt) cc_final: 0.8787 (mt) REVERT: d 516 LYS cc_start: 0.9111 (tttt) cc_final: 0.8542 (ttpp) REVERT: d 519 LEU cc_start: 0.9215 (mt) cc_final: 0.8350 (mm) REVERT: d 520 ARG cc_start: 0.7733 (mtp85) cc_final: 0.6910 (mtp85) REVERT: e 72 LYS cc_start: 0.8211 (ttmt) cc_final: 0.7683 (tptt) REVERT: e 102 LYS cc_start: 0.9481 (mttt) cc_final: 0.9209 (mttm) REVERT: e 103 LEU cc_start: 0.9383 (mt) cc_final: 0.9105 (mt) REVERT: e 130 LEU cc_start: 0.9204 (mt) cc_final: 0.8961 (mt) REVERT: e 139 LYS cc_start: 0.9439 (mttt) cc_final: 0.8999 (mtmm) REVERT: e 148 ASN cc_start: 0.8744 (m-40) cc_final: 0.8453 (m-40) REVERT: e 152 GLU cc_start: 0.8958 (mt-10) cc_final: 0.8750 (mm-30) REVERT: e 158 ILE cc_start: 0.9641 (mt) cc_final: 0.9428 (pt) REVERT: e 162 GLU cc_start: 0.8852 (tt0) cc_final: 0.7943 (tp30) REVERT: e 186 THR cc_start: 0.9154 (m) cc_final: 0.8939 (p) REVERT: e 198 ASP cc_start: 0.8746 (t70) cc_final: 0.8477 (p0) REVERT: e 199 ARG cc_start: 0.8651 (ttm-80) cc_final: 0.8111 (mtm180) REVERT: e 200 PHE cc_start: 0.9158 (m-80) cc_final: 0.8481 (m-80) REVERT: e 206 GLU cc_start: 0.8120 (mm-30) cc_final: 0.7865 (tp30) REVERT: e 412 ASN cc_start: 0.8611 (t0) cc_final: 0.8327 (p0) REVERT: e 441 TYR cc_start: 0.7607 (m-80) cc_final: 0.7390 (m-10) REVERT: e 461 GLN cc_start: 0.7889 (tp40) cc_final: 0.7596 (tm-30) REVERT: e 466 GLN cc_start: 0.9109 (pt0) cc_final: 0.7794 (pt0) REVERT: e 472 PHE cc_start: 0.8822 (t80) cc_final: 0.8326 (t80) REVERT: e 481 MET cc_start: 0.9171 (ttt) cc_final: 0.8761 (ttt) REVERT: e 483 LEU cc_start: 0.9175 (mt) cc_final: 0.8798 (mt) REVERT: e 494 THR cc_start: 0.9070 (m) cc_final: 0.8840 (p) REVERT: e 501 LYS cc_start: 0.8773 (mmtt) cc_final: 0.8535 (mtmt) REVERT: e 512 VAL cc_start: 0.8244 (t) cc_final: 0.7754 (p) REVERT: e 521 ASP cc_start: 0.8284 (t0) cc_final: 0.8017 (t0) REVERT: e 546 ARG cc_start: 0.8719 (mtp180) cc_final: 0.8511 (ttp80) REVERT: e 547 MET cc_start: 0.9087 (ttm) cc_final: 0.8622 (tpp) REVERT: g 35 ILE cc_start: 0.9351 (pt) cc_final: 0.8807 (mp) REVERT: g 37 THR cc_start: 0.8294 (p) cc_final: 0.7528 (t) REVERT: g 46 LYS cc_start: 0.7843 (mmtp) cc_final: 0.7482 (tppt) REVERT: g 48 LEU cc_start: 0.8563 (mt) cc_final: 0.8215 (mt) REVERT: g 52 MET cc_start: 0.9142 (mmp) cc_final: 0.8730 (mpp) REVERT: g 57 LEU cc_start: 0.7890 (mt) cc_final: 0.7416 (mm) REVERT: g 62 HIS cc_start: 0.9198 (p-80) cc_final: 0.8978 (p-80) REVERT: g 67 GLU cc_start: 0.8971 (mt-10) cc_final: 0.8447 (mp0) REVERT: g 76 LYS cc_start: 0.9484 (mttt) cc_final: 0.8579 (mmmt) REVERT: g 80 GLU cc_start: 0.9035 (mm-30) cc_final: 0.8636 (mm-30) REVERT: g 98 ILE cc_start: 0.9390 (mt) cc_final: 0.8581 (pt) REVERT: g 102 GLU cc_start: 0.9092 (mm-30) cc_final: 0.8362 (mt-10) REVERT: g 117 HIS cc_start: 0.8697 (t-90) cc_final: 0.8208 (t70) REVERT: g 125 LEU cc_start: 0.9010 (mt) cc_final: 0.8683 (mt) REVERT: g 126 LYS cc_start: 0.9411 (mttt) cc_final: 0.9133 (mttt) REVERT: g 134 GLU cc_start: 0.9194 (tt0) cc_final: 0.8834 (mt-10) REVERT: g 137 LYS cc_start: 0.9613 (tttt) cc_final: 0.9228 (tptp) REVERT: g 151 MET cc_start: 0.9393 (mtm) cc_final: 0.8969 (mtm) REVERT: g 218 ARG cc_start: 0.8607 (mmt-90) cc_final: 0.8368 (mmt180) REVERT: g 407 MET cc_start: 0.8684 (mtp) cc_final: 0.8319 (mtp) REVERT: g 409 SER cc_start: 0.8653 (m) cc_final: 0.8299 (p) REVERT: g 420 GLU cc_start: 0.9337 (mp0) cc_final: 0.8855 (mp0) REVERT: g 421 MET cc_start: 0.9083 (mmm) cc_final: 0.8363 (tpp) REVERT: g 443 GLN cc_start: 0.8478 (tp40) cc_final: 0.7937 (tp40) REVERT: g 449 MET cc_start: 0.9290 (mmt) cc_final: 0.8861 (mmp) REVERT: g 452 ILE cc_start: 0.8818 (mm) cc_final: 0.8318 (mm) REVERT: g 454 ARG cc_start: 0.8907 (ttm-80) cc_final: 0.8677 (ttm110) REVERT: g 457 ILE cc_start: 0.9355 (mt) cc_final: 0.9106 (tp) REVERT: g 458 GLN cc_start: 0.8528 (mt0) cc_final: 0.8098 (mt0) REVERT: g 459 ASN cc_start: 0.8301 (m-40) cc_final: 0.8020 (m-40) REVERT: g 468 LEU cc_start: 0.9377 (tp) cc_final: 0.9110 (pp) REVERT: g 472 ARG cc_start: 0.9038 (ttm110) cc_final: 0.8494 (tpt170) REVERT: g 475 HIS cc_start: 0.7478 (m90) cc_final: 0.7264 (m90) REVERT: g 485 ASP cc_start: 0.6971 (t70) cc_final: 0.6360 (t0) REVERT: g 488 LYS cc_start: 0.8265 (mttt) cc_final: 0.7936 (ttpp) REVERT: g 501 GLU cc_start: 0.8741 (mt-10) cc_final: 0.8527 (mp0) REVERT: g 506 LYS cc_start: 0.9473 (mmtt) cc_final: 0.8827 (mmtp) REVERT: g 512 THR cc_start: 0.8987 (m) cc_final: 0.8577 (p) REVERT: g 520 LEU cc_start: 0.9044 (mp) cc_final: 0.8797 (tt) REVERT: h 23 LYS cc_start: 0.9005 (pttt) cc_final: 0.8768 (ptmt) REVERT: h 38 GLU cc_start: 0.8866 (mm-30) cc_final: 0.7421 (mm-30) REVERT: h 41 LYS cc_start: 0.8957 (ttpt) cc_final: 0.8681 (ttpt) REVERT: h 87 SER cc_start: 0.9372 (m) cc_final: 0.8848 (p) REVERT: h 103 ILE cc_start: 0.9596 (mm) cc_final: 0.9367 (mt) REVERT: h 107 GLU cc_start: 0.8566 (tp30) cc_final: 0.7592 (tp30) REVERT: h 109 MET cc_start: 0.9318 (mmm) cc_final: 0.8414 (mmm) REVERT: h 110 LYS cc_start: 0.9172 (mttt) cc_final: 0.8665 (mttt) REVERT: h 115 PHE cc_start: 0.8479 (m-10) cc_final: 0.7582 (m-10) REVERT: h 131 LYS cc_start: 0.9314 (tttp) cc_final: 0.8939 (tttp) REVERT: h 138 GLU cc_start: 0.9267 (mt-10) cc_final: 0.8866 (tm-30) REVERT: h 301 ASP cc_start: 0.7028 (m-30) cc_final: 0.6221 (p0) REVERT: h 355 MET cc_start: 0.7991 (mmp) cc_final: 0.7784 (mmp) REVERT: h 420 VAL cc_start: 0.9104 (t) cc_final: 0.8901 (m) REVERT: h 424 LEU cc_start: 0.9399 (mt) cc_final: 0.9103 (mt) REVERT: h 460 ASP cc_start: 0.7377 (t0) cc_final: 0.7164 (t0) REVERT: h 462 ILE cc_start: 0.9302 (mt) cc_final: 0.9023 (mp) REVERT: h 472 HIS cc_start: 0.7306 (t70) cc_final: 0.6409 (t70) REVERT: h 504 ILE cc_start: 0.9534 (mt) cc_final: 0.9275 (tp) REVERT: h 509 SER cc_start: 0.8880 (m) cc_final: 0.8601 (p) REVERT: h 514 THR cc_start: 0.8988 (m) cc_final: 0.8696 (t) REVERT: h 515 ASN cc_start: 0.8782 (m-40) cc_final: 0.8036 (t0) REVERT: q 30 LYS cc_start: 0.8885 (mttt) cc_final: 0.8658 (mttt) REVERT: q 38 LEU cc_start: 0.8999 (mt) cc_final: 0.8458 (mm) REVERT: q 41 MET cc_start: 0.7958 (tmm) cc_final: 0.6954 (tmm) REVERT: q 46 MET cc_start: 0.6400 (ttp) cc_final: 0.6028 (ttp) REVERT: q 56 VAL cc_start: 0.8900 (t) cc_final: 0.8555 (p) REVERT: q 67 ASP cc_start: 0.9156 (t70) cc_final: 0.8447 (t0) REVERT: q 71 MET cc_start: 0.9329 (mtt) cc_final: 0.8852 (tmm) REVERT: q 72 LEU cc_start: 0.9338 (mt) cc_final: 0.8471 (mt) REVERT: q 83 LYS cc_start: 0.9403 (mttt) cc_final: 0.9121 (mttp) REVERT: q 89 THR cc_start: 0.9185 (m) cc_final: 0.8863 (p) REVERT: q 94 ILE cc_start: 0.9123 (mt) cc_final: 0.8586 (pt) REVERT: q 102 LEU cc_start: 0.9202 (mt) cc_final: 0.8613 (mm) REVERT: q 104 MET cc_start: 0.8951 (tpt) cc_final: 0.8459 (tmm) REVERT: q 105 ILE cc_start: 0.9127 (mt) cc_final: 0.8633 (mt) REVERT: q 111 LEU cc_start: 0.9055 (mt) cc_final: 0.8711 (pp) REVERT: q 122 LEU cc_start: 0.7519 (tp) cc_final: 0.7166 (tp) REVERT: q 128 ILE cc_start: 0.8938 (mt) cc_final: 0.8655 (mt) REVERT: q 132 ASN cc_start: 0.9079 (m-40) cc_final: 0.8334 (m110) REVERT: q 133 MET cc_start: 0.8964 (mmp) cc_final: 0.8718 (mmp) REVERT: q 136 LYS cc_start: 0.9386 (mttt) cc_final: 0.8909 (mttt) REVERT: q 138 THR cc_start: 0.8962 (m) cc_final: 0.8587 (p) REVERT: q 139 LEU cc_start: 0.9121 (mt) cc_final: 0.8901 (pp) REVERT: q 140 LYS cc_start: 0.9325 (mttt) cc_final: 0.8940 (tttp) REVERT: q 142 LEU cc_start: 0.9392 (mt) cc_final: 0.9023 (pp) REVERT: q 152 ASP cc_start: 0.8274 (t0) cc_final: 0.7165 (t0) REVERT: q 162 MET cc_start: 0.8614 (tpp) cc_final: 0.7895 (tpp) REVERT: q 164 LYS cc_start: 0.9188 (tttp) cc_final: 0.8920 (tmmt) REVERT: q 228 PHE cc_start: 0.7194 (m-80) cc_final: 0.5209 (m-80) REVERT: q 290 GLU cc_start: 0.6072 (mt-10) cc_final: 0.5700 (pt0) REVERT: q 328 GLU cc_start: 0.8579 (mt-10) cc_final: 0.8347 (tt0) REVERT: q 394 LEU cc_start: 0.8903 (mt) cc_final: 0.8582 (mt) REVERT: q 398 GLU cc_start: 0.9139 (tt0) cc_final: 0.8798 (tm-30) REVERT: q 419 LEU cc_start: 0.8497 (mt) cc_final: 0.8248 (mt) REVERT: q 426 THR cc_start: 0.8751 (m) cc_final: 0.8458 (p) REVERT: q 427 GLU cc_start: 0.9040 (mp0) cc_final: 0.8762 (mp0) REVERT: q 430 LEU cc_start: 0.8828 (mt) cc_final: 0.8436 (mt) REVERT: q 451 GLN cc_start: 0.8104 (mm-40) cc_final: 0.7539 (mm110) REVERT: q 452 PHE cc_start: 0.8894 (t80) cc_final: 0.7729 (t80) REVERT: q 456 PHE cc_start: 0.9408 (m-80) cc_final: 0.8800 (m-80) REVERT: q 459 VAL cc_start: 0.9440 (t) cc_final: 0.9144 (t) REVERT: q 463 LEU cc_start: 0.9097 (mt) cc_final: 0.8855 (mt) REVERT: q 470 ASP cc_start: 0.8452 (t0) cc_final: 0.8054 (t0) REVERT: q 472 ASN cc_start: 0.8794 (m-40) cc_final: 0.8008 (t0) REVERT: q 473 GLU cc_start: 0.8842 (mt-10) cc_final: 0.8527 (mt-10) REVERT: q 477 ASN cc_start: 0.9222 (m-40) cc_final: 0.8938 (m-40) REVERT: q 511 ASP cc_start: 0.7270 (t0) cc_final: 0.6314 (t70) REVERT: q 515 GLU cc_start: 0.8886 (mt-10) cc_final: 0.8623 (tm-30) REVERT: q 525 LYS cc_start: 0.9388 (tttt) cc_final: 0.8948 (tttt) REVERT: q 528 ILE cc_start: 0.9138 (mt) cc_final: 0.8736 (tp) REVERT: z 19 LEU cc_start: 0.9180 (mt) cc_final: 0.8975 (tp) REVERT: z 53 ILE cc_start: 0.8655 (mm) cc_final: 0.8295 (tp) REVERT: z 63 LEU cc_start: 0.9389 (mt) cc_final: 0.9128 (mt) REVERT: z 100 GLU cc_start: 0.8827 (tp30) cc_final: 0.8620 (tp30) REVERT: z 107 ARG cc_start: 0.8880 (ttp80) cc_final: 0.8523 (ttp80) REVERT: z 108 PHE cc_start: 0.8776 (m-80) cc_final: 0.8549 (m-80) REVERT: z 114 HIS cc_start: 0.8064 (t-90) cc_final: 0.7392 (t-90) REVERT: z 117 ILE cc_start: 0.8983 (mm) cc_final: 0.7980 (mt) REVERT: z 118 ILE cc_start: 0.8865 (mt) cc_final: 0.8099 (mt) REVERT: z 122 PHE cc_start: 0.8524 (m-10) cc_final: 0.8029 (m-10) REVERT: z 123 GLU cc_start: 0.8972 (mm-30) cc_final: 0.8710 (tm-30) REVERT: z 128 GLU cc_start: 0.9154 (mm-30) cc_final: 0.8542 (mm-30) REVERT: z 140 LYS cc_start: 0.7851 (tttm) cc_final: 0.7437 (tttm) REVERT: z 170 LEU cc_start: 0.9346 (mt) cc_final: 0.9070 (mt) REVERT: z 182 TYR cc_start: 0.7886 (t80) cc_final: 0.7396 (t80) REVERT: z 323 ARG cc_start: 0.9423 (mtt180) cc_final: 0.9114 (ptp90) REVERT: z 327 ARG cc_start: 0.9354 (mtt180) cc_final: 0.8713 (ptp90) REVERT: z 357 GLU cc_start: 0.8101 (tt0) cc_final: 0.7180 (tp30) REVERT: z 364 PHE cc_start: 0.8483 (m-80) cc_final: 0.7391 (m-80) REVERT: z 396 ARG cc_start: 0.9276 (mtm180) cc_final: 0.8776 (ttp-110) REVERT: z 404 ASN cc_start: 0.9347 (m-40) cc_final: 0.8851 (m-40) REVERT: z 419 TYR cc_start: 0.8759 (m-80) cc_final: 0.8516 (m-80) REVERT: z 425 TYR cc_start: 0.8655 (t80) cc_final: 0.8015 (t80) REVERT: z 439 LYS cc_start: 0.8879 (ttmt) cc_final: 0.8377 (tptp) REVERT: z 442 THR cc_start: 0.8339 (p) cc_final: 0.7884 (p) REVERT: z 449 GLU cc_start: 0.8877 (tp30) cc_final: 0.8528 (mm-30) REVERT: z 456 LYS cc_start: 0.9617 (mttt) cc_final: 0.9372 (mttm) REVERT: z 457 THR cc_start: 0.8874 (m) cc_final: 0.8641 (p) REVERT: z 458 LEU cc_start: 0.8654 (mt) cc_final: 0.8266 (mt) REVERT: z 467 LEU cc_start: 0.8849 (mt) cc_final: 0.8418 (mt) REVERT: z 485 GLU cc_start: 0.8350 (mt-10) cc_final: 0.8108 (mt-10) REVERT: z 492 ASP cc_start: 0.7126 (t0) cc_final: 0.6531 (t0) REVERT: z 504 GLU cc_start: 0.9037 (mm-30) cc_final: 0.8659 (tm-30) REVERT: z 507 TRP cc_start: 0.7285 (m100) cc_final: 0.6948 (m100) REVERT: z 514 ARG cc_start: 0.9141 (ttt180) cc_final: 0.8552 (ptm-80) REVERT: z 515 ASN cc_start: 0.9025 (m-40) cc_final: 0.8785 (m110) REVERT: P 140 VAL cc_start: 0.7017 (t) cc_final: 0.6475 (m) REVERT: P 153 LEU cc_start: 0.6892 (mt) cc_final: 0.5233 (mt) REVERT: P 169 PHE cc_start: 0.6620 (m-80) cc_final: 0.5934 (m-80) REVERT: P 207 LEU cc_start: 0.7324 (tp) cc_final: 0.6553 (tt) outliers start: 8 outliers final: 1 residues processed: 2951 average time/residue: 0.6997 time to fit residues: 3403.0759 Evaluate side-chains 2133 residues out of total 7249 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2132 time to evaluate : 5.610 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 849 random chunks: chunk 716 optimal weight: 6.9990 chunk 643 optimal weight: 20.0000 chunk 357 optimal weight: 7.9990 chunk 219 optimal weight: 6.9990 chunk 434 optimal weight: 9.9990 chunk 343 optimal weight: 6.9990 chunk 665 optimal weight: 30.0000 chunk 257 optimal weight: 10.0000 chunk 404 optimal weight: 10.0000 chunk 495 optimal weight: 0.9990 chunk 770 optimal weight: 20.0000 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 435 ASN ** A 499 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 112 GLN B 168 GLN ** B 351 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 484 GLN ** D 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 112 ASN D 149 GLN ** D 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 303 HIS D 461 ASN D 479 ASN ** E 509 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 438 GLN G 470 GLN G 507 GLN H 25 GLN H 141 ASN H 324 ASN ** H 491 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 16 GLN Q 19 ASN Q 52 ASN Q 91 GLN Q 157 ASN ** Q 188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 219 ASN Q 451 GLN ** Q 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 312 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 191 ASN ** a 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 430 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 435 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 499 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 220 ASN b 296 GLN ** b 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 484 GLN d 303 HIS d 395 HIS ** e 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 251 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 424 HIS ** e 502 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 405 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 470 GLN g 507 GLN ** h 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 245 ASN ** h 345 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 394 HIS ** h 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 456 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 154 ASN ** q 235 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 393 ASN z 22 ASN ** z 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6949 moved from start: 0.4318 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.119 66347 Z= 0.416 Angle : 0.824 13.140 89493 Z= 0.447 Chirality : 0.048 0.240 10696 Planarity : 0.006 0.077 11542 Dihedral : 4.452 25.841 9070 Min Nonbonded Distance : 1.936 Molprobity Statistics. All-atom Clashscore : 19.70 Ramachandran Plot: Outliers : 0.13 % Allowed : 3.52 % Favored : 96.35 % Rotamer: Outliers : 0.23 % Allowed : 3.45 % Favored : 96.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.01 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.55 (0.09), residues: 8544 helix: 1.23 (0.07), residues: 4360 sheet: 0.09 (0.17), residues: 843 loop : -0.66 (0.11), residues: 3341 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.004 TRP e 325 HIS 0.022 0.002 HIS P 141 PHE 0.051 0.003 PHE b 298 TYR 0.021 0.003 TYR D 270 ARG 0.018 0.001 ARG a 138 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2408 residues out of total 7249 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 2391 time to evaluate : 5.605 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 ASP cc_start: 0.9197 (p0) cc_final: 0.8959 (p0) REVERT: A 24 ASP cc_start: 0.9121 (m-30) cc_final: 0.8809 (m-30) REVERT: A 28 GLN cc_start: 0.8966 (mt0) cc_final: 0.8479 (mm110) REVERT: A 34 MET cc_start: 0.8817 (mtp) cc_final: 0.8231 (mtp) REVERT: A 40 VAL cc_start: 0.9144 (m) cc_final: 0.8782 (p) REVERT: A 47 VAL cc_start: 0.9275 (t) cc_final: 0.9049 (m) REVERT: A 52 MET cc_start: 0.8003 (ttm) cc_final: 0.7643 (ttm) REVERT: A 65 ASP cc_start: 0.8363 (t70) cc_final: 0.8089 (t0) REVERT: A 70 LEU cc_start: 0.9537 (mt) cc_final: 0.9298 (mt) REVERT: A 84 VAL cc_start: 0.9536 (t) cc_final: 0.9162 (p) REVERT: A 107 GLU cc_start: 0.8278 (tp30) cc_final: 0.7045 (tp30) REVERT: A 108 LEU cc_start: 0.9486 (mt) cc_final: 0.8942 (mt) REVERT: A 110 LYS cc_start: 0.9473 (tttt) cc_final: 0.8992 (tptp) REVERT: A 113 ASN cc_start: 0.9364 (t0) cc_final: 0.9078 (t0) REVERT: A 117 LYS cc_start: 0.9321 (mtmt) cc_final: 0.8781 (mtmt) REVERT: A 121 HIS cc_start: 0.8848 (t-90) cc_final: 0.8484 (t-90) REVERT: A 131 VAL cc_start: 0.9533 (t) cc_final: 0.9302 (t) REVERT: A 164 MET cc_start: 0.7629 (mtt) cc_final: 0.7063 (mtt) REVERT: A 175 PHE cc_start: 0.9012 (t80) cc_final: 0.8398 (t80) REVERT: A 176 PHE cc_start: 0.8820 (m-80) cc_final: 0.8458 (m-80) REVERT: A 198 TYR cc_start: 0.7564 (m-80) cc_final: 0.6884 (m-80) REVERT: A 309 GLU cc_start: 0.9393 (mm-30) cc_final: 0.9087 (mp0) REVERT: A 310 PHE cc_start: 0.9089 (m-80) cc_final: 0.8856 (m-80) REVERT: A 359 ASP cc_start: 0.9152 (m-30) cc_final: 0.8706 (t0) REVERT: A 404 ASP cc_start: 0.9450 (m-30) cc_final: 0.9207 (m-30) REVERT: A 415 SER cc_start: 0.9008 (m) cc_final: 0.8386 (p) REVERT: A 417 ASN cc_start: 0.8392 (p0) cc_final: 0.7884 (p0) REVERT: A 429 LEU cc_start: 0.8989 (mt) cc_final: 0.8440 (pp) REVERT: A 434 ASP cc_start: 0.9304 (t70) cc_final: 0.8896 (m-30) REVERT: A 444 GLU cc_start: 0.9270 (mt-10) cc_final: 0.8836 (mp0) REVERT: A 450 GLU cc_start: 0.8697 (mm-30) cc_final: 0.8438 (mm-30) REVERT: A 458 ILE cc_start: 0.9429 (mm) cc_final: 0.9154 (mp) REVERT: A 461 THR cc_start: 0.8521 (m) cc_final: 0.7883 (p) REVERT: A 468 LYS cc_start: 0.9024 (mmtt) cc_final: 0.8702 (mmtm) REVERT: A 472 GLU cc_start: 0.9148 (mm-30) cc_final: 0.8464 (mm-30) REVERT: A 476 LYS cc_start: 0.9349 (mttt) cc_final: 0.8855 (mttt) REVERT: A 477 LEU cc_start: 0.9211 (tp) cc_final: 0.8691 (tp) REVERT: A 481 HIS cc_start: 0.8739 (m-70) cc_final: 0.8341 (m-70) REVERT: A 486 MET cc_start: 0.9232 (ttm) cc_final: 0.8664 (tmm) REVERT: A 490 GLU cc_start: 0.8184 (mt-10) cc_final: 0.7628 (mp0) REVERT: A 503 ASP cc_start: 0.8207 (t70) cc_final: 0.7057 (t0) REVERT: A 506 ARG cc_start: 0.9141 (mtm180) cc_final: 0.8492 (mtm180) REVERT: A 533 GLU cc_start: 0.9262 (tp30) cc_final: 0.8779 (tp30) REVERT: B 23 PHE cc_start: 0.8467 (m-80) cc_final: 0.8083 (m-80) REVERT: B 40 LYS cc_start: 0.8705 (mmmt) cc_final: 0.8403 (mmmm) REVERT: B 57 THR cc_start: 0.8711 (m) cc_final: 0.8394 (t) REVERT: B 63 ILE cc_start: 0.9461 (mt) cc_final: 0.9177 (mt) REVERT: B 66 SER cc_start: 0.8976 (m) cc_final: 0.8733 (p) REVERT: B 67 ILE cc_start: 0.9270 (mt) cc_final: 0.9005 (mt) REVERT: B 75 LYS cc_start: 0.9298 (mttm) cc_final: 0.8991 (mttm) REVERT: B 77 LEU cc_start: 0.9524 (tp) cc_final: 0.9278 (tp) REVERT: B 98 LEU cc_start: 0.9264 (tp) cc_final: 0.8974 (tp) REVERT: B 101 GLU cc_start: 0.8894 (mm-30) cc_final: 0.8374 (mm-30) REVERT: B 104 ARG cc_start: 0.8995 (tpt170) cc_final: 0.8687 (ttp80) REVERT: B 109 LEU cc_start: 0.9631 (mt) cc_final: 0.9430 (mt) REVERT: B 125 ARG cc_start: 0.9668 (ttm170) cc_final: 0.9327 (ttm-80) REVERT: B 132 LEU cc_start: 0.9435 (mt) cc_final: 0.9204 (tp) REVERT: B 155 HIS cc_start: 0.8261 (m90) cc_final: 0.7698 (t70) REVERT: B 233 ILE cc_start: 0.8431 (mt) cc_final: 0.8098 (pt) REVERT: B 272 LYS cc_start: 0.8966 (mttt) cc_final: 0.8575 (tttp) REVERT: B 291 TYR cc_start: 0.7490 (t80) cc_final: 0.7267 (t80) REVERT: B 402 LEU cc_start: 0.8182 (tt) cc_final: 0.7819 (pt) REVERT: B 409 MET cc_start: 0.9426 (mmp) cc_final: 0.9041 (mmp) REVERT: B 427 SER cc_start: 0.9364 (t) cc_final: 0.9070 (p) REVERT: B 433 PHE cc_start: 0.9046 (t80) cc_final: 0.8840 (t80) REVERT: B 450 PHE cc_start: 0.7841 (m-80) cc_final: 0.7352 (m-80) REVERT: B 455 LEU cc_start: 0.9367 (mt) cc_final: 0.9141 (mm) REVERT: B 458 LYS cc_start: 0.9275 (mttt) cc_final: 0.8850 (mmmt) REVERT: B 464 TYR cc_start: 0.8669 (t80) cc_final: 0.8405 (t80) REVERT: B 482 MET cc_start: 0.8570 (mmp) cc_final: 0.7855 (mmt) REVERT: B 492 LYS cc_start: 0.9311 (tttt) cc_final: 0.8899 (mppt) REVERT: B 495 ARG cc_start: 0.9315 (ttt180) cc_final: 0.8363 (ttm-80) REVERT: B 499 SER cc_start: 0.9608 (t) cc_final: 0.9321 (p) REVERT: B 509 LEU cc_start: 0.9336 (mm) cc_final: 0.9130 (mm) REVERT: D 18 GLN cc_start: 0.8310 (pp30) cc_final: 0.8063 (pp30) REVERT: D 19 GLU cc_start: 0.8866 (mm-30) cc_final: 0.8528 (mm-30) REVERT: D 22 LYS cc_start: 0.9378 (mttt) cc_final: 0.8873 (mmmm) REVERT: D 29 ARG cc_start: 0.8346 (ptp-170) cc_final: 0.8007 (ptp-170) REVERT: D 42 LYS cc_start: 0.8507 (mmtt) cc_final: 0.8131 (mmtt) REVERT: D 47 MET cc_start: 0.7903 (tpt) cc_final: 0.7527 (tpt) REVERT: D 59 ASN cc_start: 0.8046 (p0) cc_final: 0.6548 (t0) REVERT: D 77 MET cc_start: 0.9167 (mmp) cc_final: 0.8849 (mmm) REVERT: D 80 GLU cc_start: 0.9206 (mt-10) cc_final: 0.8889 (mt-10) REVERT: D 82 SER cc_start: 0.9505 (m) cc_final: 0.8967 (p) REVERT: D 85 GLN cc_start: 0.9131 (tp40) cc_final: 0.8269 (tp40) REVERT: D 86 ASP cc_start: 0.8694 (m-30) cc_final: 0.8479 (m-30) REVERT: D 88 GLU cc_start: 0.8985 (tt0) cc_final: 0.8416 (tm-30) REVERT: D 97 VAL cc_start: 0.9753 (m) cc_final: 0.9447 (p) REVERT: D 99 LEU cc_start: 0.9247 (mt) cc_final: 0.8976 (mt) REVERT: D 110 LEU cc_start: 0.9693 (mt) cc_final: 0.9243 (mm) REVERT: D 113 LYS cc_start: 0.9306 (mttt) cc_final: 0.9054 (mttt) REVERT: D 115 ILE cc_start: 0.8662 (mp) cc_final: 0.8393 (mp) REVERT: D 126 SER cc_start: 0.9458 (m) cc_final: 0.9226 (p) REVERT: D 129 LYS cc_start: 0.9321 (mtmm) cc_final: 0.9101 (mttt) REVERT: D 134 ILE cc_start: 0.9421 (mm) cc_final: 0.9179 (tt) REVERT: D 169 PHE cc_start: 0.8989 (m-80) cc_final: 0.8701 (m-80) REVERT: D 353 ILE cc_start: 0.9201 (mm) cc_final: 0.8982 (mp) REVERT: D 394 LEU cc_start: 0.9177 (mt) cc_final: 0.8950 (pp) REVERT: D 395 HIS cc_start: 0.9342 (t70) cc_final: 0.9090 (t70) REVERT: D 421 ILE cc_start: 0.9715 (pt) cc_final: 0.9511 (pt) REVERT: D 425 LEU cc_start: 0.9406 (mt) cc_final: 0.9190 (mt) REVERT: D 427 LYS cc_start: 0.9275 (tttt) cc_final: 0.9023 (mtmt) REVERT: D 436 GLN cc_start: 0.9439 (mp10) cc_final: 0.8825 (mp10) REVERT: D 440 TRP cc_start: 0.8642 (m-10) cc_final: 0.8163 (m-10) REVERT: D 441 GLN cc_start: 0.8938 (mm-40) cc_final: 0.7762 (mm-40) REVERT: D 442 GLU cc_start: 0.9230 (mm-30) cc_final: 0.8377 (mm-30) REVERT: D 447 LEU cc_start: 0.9167 (mt) cc_final: 0.8767 (mt) REVERT: D 471 SER cc_start: 0.9015 (p) cc_final: 0.8645 (m) REVERT: D 472 LYS cc_start: 0.9179 (mttt) cc_final: 0.8775 (ptmm) REVERT: D 516 LYS cc_start: 0.9252 (mtmt) cc_final: 0.8933 (mtpt) REVERT: D 519 LEU cc_start: 0.9411 (mt) cc_final: 0.9172 (mt) REVERT: D 520 ARG cc_start: 0.8280 (mtp85) cc_final: 0.7653 (mtp85) REVERT: D 521 ILE cc_start: 0.8887 (mt) cc_final: 0.8411 (tp) REVERT: D 522 ASP cc_start: 0.8527 (t70) cc_final: 0.8005 (p0) REVERT: D 526 PHE cc_start: 0.8794 (m-80) cc_final: 0.8528 (m-10) REVERT: E 50 HIS cc_start: 0.9200 (m90) cc_final: 0.8999 (m90) REVERT: E 94 MET cc_start: 0.8189 (tpp) cc_final: 0.7818 (tpt) REVERT: E 132 GLN cc_start: 0.9377 (mm-40) cc_final: 0.9042 (mm-40) REVERT: E 135 GLU cc_start: 0.9274 (mt-10) cc_final: 0.8959 (tm-30) REVERT: E 136 LEU cc_start: 0.9388 (mp) cc_final: 0.8978 (mp) REVERT: E 139 LYS cc_start: 0.9435 (mmmm) cc_final: 0.9006 (mmmm) REVERT: E 142 HIS cc_start: 0.8725 (t-90) cc_final: 0.7963 (t-90) REVERT: E 144 ILE cc_start: 0.8901 (tt) cc_final: 0.8328 (tt) REVERT: E 145 LYS cc_start: 0.9513 (mmtt) cc_final: 0.9299 (mmtt) REVERT: E 151 ASP cc_start: 0.9171 (t0) cc_final: 0.8752 (t70) REVERT: E 161 LEU cc_start: 0.9028 (mt) cc_final: 0.8778 (mt) REVERT: E 162 GLU cc_start: 0.9197 (tt0) cc_final: 0.8789 (tm-30) REVERT: E 163 GLU cc_start: 0.9159 (mt-10) cc_final: 0.8870 (mt-10) REVERT: E 182 ARG cc_start: 0.9023 (mtm110) cc_final: 0.8810 (ttp-110) REVERT: E 203 MET cc_start: 0.9192 (mmp) cc_final: 0.8984 (tpp) REVERT: E 210 ASN cc_start: 0.8643 (m-40) cc_final: 0.8409 (m-40) REVERT: E 423 LEU cc_start: 0.9484 (mt) cc_final: 0.9279 (mt) REVERT: E 431 ARG cc_start: 0.8626 (ppt170) cc_final: 0.8376 (ptm-80) REVERT: E 435 LYS cc_start: 0.8331 (ptpt) cc_final: 0.7982 (pttm) REVERT: E 447 GLU cc_start: 0.9234 (mp0) cc_final: 0.8997 (mp0) REVERT: E 472 PHE cc_start: 0.9093 (t80) cc_final: 0.8877 (t80) REVERT: E 481 MET cc_start: 0.8903 (mtp) cc_final: 0.8457 (mtp) REVERT: E 485 GLU cc_start: 0.8860 (tt0) cc_final: 0.8552 (tt0) REVERT: E 486 ASN cc_start: 0.8787 (t0) cc_final: 0.8178 (t0) REVERT: E 501 LYS cc_start: 0.9392 (mmtm) cc_final: 0.9007 (mmtt) REVERT: E 502 GLN cc_start: 0.9198 (mm-40) cc_final: 0.8983 (mm-40) REVERT: E 515 LEU cc_start: 0.8485 (tp) cc_final: 0.7961 (tp) REVERT: E 520 ASN cc_start: 0.7028 (p0) cc_final: 0.6452 (p0) REVERT: E 522 MET cc_start: 0.8530 (mmt) cc_final: 0.7878 (mmt) REVERT: E 524 GLU cc_start: 0.8985 (pp20) cc_final: 0.8701 (pp20) REVERT: E 526 PHE cc_start: 0.9183 (m-80) cc_final: 0.8643 (m-80) REVERT: E 537 GLN cc_start: 0.8851 (mt0) cc_final: 0.8579 (tm-30) REVERT: E 546 ARG cc_start: 0.8865 (ttm170) cc_final: 0.8461 (ttm110) REVERT: E 550 LYS cc_start: 0.8901 (pttt) cc_final: 0.8317 (pttt) REVERT: E 552 ASP cc_start: 0.7805 (m-30) cc_final: 0.7013 (m-30) REVERT: E 554 VAL cc_start: 0.9117 (t) cc_final: 0.8896 (p) REVERT: G 25 ILE cc_start: 0.9294 (mt) cc_final: 0.9050 (tp) REVERT: G 44 MET cc_start: 0.8333 (mmm) cc_final: 0.7739 (mmm) REVERT: G 57 LEU cc_start: 0.8429 (mt) cc_final: 0.7829 (mm) REVERT: G 72 HIS cc_start: 0.8045 (t-90) cc_final: 0.7658 (t-90) REVERT: G 99 LEU cc_start: 0.9062 (tp) cc_final: 0.8651 (tp) REVERT: G 107 CYS cc_start: 0.9205 (p) cc_final: 0.8797 (p) REVERT: G 112 ILE cc_start: 0.9257 (tp) cc_final: 0.8489 (tp) REVERT: G 113 GLU cc_start: 0.8772 (mt-10) cc_final: 0.8552 (mp0) REVERT: G 114 LYS cc_start: 0.9277 (mmtt) cc_final: 0.8982 (mmtp) REVERT: G 117 HIS cc_start: 0.8691 (t-90) cc_final: 0.8223 (t-90) REVERT: G 123 GLN cc_start: 0.9253 (mt0) cc_final: 0.8976 (mp10) REVERT: G 125 LEU cc_start: 0.8781 (mt) cc_final: 0.8566 (mt) REVERT: G 134 GLU cc_start: 0.9227 (mt-10) cc_final: 0.8764 (mt-10) REVERT: G 137 LYS cc_start: 0.9401 (tptp) cc_final: 0.9138 (tptp) REVERT: G 173 GLU cc_start: 0.8820 (mt-10) cc_final: 0.8512 (mt-10) REVERT: G 398 ASP cc_start: 0.8747 (t0) cc_final: 0.8060 (m-30) REVERT: G 420 GLU cc_start: 0.8980 (mp0) cc_final: 0.8705 (mp0) REVERT: G 421 MET cc_start: 0.9501 (tpt) cc_final: 0.8124 (tpt) REVERT: G 426 LYS cc_start: 0.9086 (tppt) cc_final: 0.8535 (tptp) REVERT: G 439 GLN cc_start: 0.9284 (pt0) cc_final: 0.8918 (tm-30) REVERT: G 442 TYR cc_start: 0.8963 (m-80) cc_final: 0.8499 (t80) REVERT: G 449 MET cc_start: 0.9201 (mmp) cc_final: 0.8900 (mmm) REVERT: G 454 ARG cc_start: 0.9250 (ttm110) cc_final: 0.8711 (ptp-110) REVERT: G 459 ASN cc_start: 0.9148 (m-40) cc_final: 0.8706 (p0) REVERT: G 467 LEU cc_start: 0.9212 (mt) cc_final: 0.8950 (mm) REVERT: G 470 GLN cc_start: 0.9210 (mt0) cc_final: 0.8760 (mt0) REVERT: G 472 ARG cc_start: 0.8960 (tpt170) cc_final: 0.8320 (ttm-80) REVERT: G 475 HIS cc_start: 0.8454 (m-70) cc_final: 0.8141 (m-70) REVERT: G 494 MET cc_start: 0.8663 (mmp) cc_final: 0.7936 (mmp) REVERT: G 497 TYR cc_start: 0.8145 (m-80) cc_final: 0.7784 (m-80) REVERT: G 501 GLU cc_start: 0.8468 (mt-10) cc_final: 0.8018 (mt-10) REVERT: G 506 LYS cc_start: 0.9645 (mmmt) cc_final: 0.9130 (mmtt) REVERT: G 507 GLN cc_start: 0.9213 (pt0) cc_final: 0.8855 (pp30) REVERT: G 508 GLN cc_start: 0.8979 (mm-40) cc_final: 0.8656 (mm-40) REVERT: G 511 LYS cc_start: 0.9376 (pttp) cc_final: 0.9054 (ptpp) REVERT: G 516 SER cc_start: 0.9038 (t) cc_final: 0.8725 (p) REVERT: G 520 LEU cc_start: 0.8711 (mp) cc_final: 0.8314 (pp) REVERT: G 522 ARG cc_start: 0.8778 (mtp180) cc_final: 0.8549 (mtp85) REVERT: G 526 ILE cc_start: 0.8697 (mp) cc_final: 0.8450 (tp) REVERT: H 34 VAL cc_start: 0.9277 (t) cc_final: 0.8576 (p) REVERT: H 38 GLU cc_start: 0.9106 (mm-30) cc_final: 0.8485 (mm-30) REVERT: H 40 LEU cc_start: 0.9172 (mp) cc_final: 0.8856 (mp) REVERT: H 49 SER cc_start: 0.8127 (m) cc_final: 0.7688 (t) REVERT: H 68 THR cc_start: 0.9417 (m) cc_final: 0.9178 (p) REVERT: H 69 ILE cc_start: 0.9452 (mt) cc_final: 0.9191 (mt) REVERT: H 70 LEU cc_start: 0.9572 (mt) cc_final: 0.8877 (pp) REVERT: H 107 GLU cc_start: 0.8886 (tp30) cc_final: 0.7677 (tp30) REVERT: H 108 LEU cc_start: 0.9452 (mt) cc_final: 0.9028 (mt) REVERT: H 109 MET cc_start: 0.9296 (mmm) cc_final: 0.8809 (mmm) REVERT: H 110 LYS cc_start: 0.8996 (mtpp) cc_final: 0.8483 (mtpp) REVERT: H 111 GLU cc_start: 0.8521 (mm-30) cc_final: 0.7686 (mm-30) REVERT: H 113 LYS cc_start: 0.9107 (tttt) cc_final: 0.8585 (ttpp) REVERT: H 120 ILE cc_start: 0.9058 (mm) cc_final: 0.8722 (mm) REVERT: H 126 MET cc_start: 0.9030 (mtm) cc_final: 0.8666 (tmm) REVERT: H 130 ARG cc_start: 0.9001 (mtt180) cc_final: 0.8189 (ptp-110) REVERT: H 138 GLU cc_start: 0.9289 (pt0) cc_final: 0.8983 (pp20) REVERT: H 355 MET cc_start: 0.8254 (tpt) cc_final: 0.8028 (tpt) REVERT: H 398 MET cc_start: 0.7518 (tpp) cc_final: 0.6667 (mmt) REVERT: H 404 LEU cc_start: 0.9358 (tp) cc_final: 0.9095 (pp) REVERT: H 406 ASN cc_start: 0.8024 (m-40) cc_final: 0.7015 (p0) REVERT: H 408 LEU cc_start: 0.8930 (mm) cc_final: 0.8639 (mm) REVERT: H 410 VAL cc_start: 0.8572 (m) cc_final: 0.7418 (m) REVERT: H 436 GLN cc_start: 0.8957 (pp30) cc_final: 0.8748 (pp30) REVERT: H 437 MET cc_start: 0.8290 (ttt) cc_final: 0.7962 (tpp) REVERT: H 444 LYS cc_start: 0.8849 (mmtm) cc_final: 0.8555 (mmtm) REVERT: H 452 GLN cc_start: 0.9128 (mt0) cc_final: 0.8710 (pp30) REVERT: H 455 GLU cc_start: 0.8988 (mt-10) cc_final: 0.8595 (mt-10) REVERT: H 463 GLU cc_start: 0.8938 (tt0) cc_final: 0.8437 (tt0) REVERT: H 466 ASN cc_start: 0.9041 (m110) cc_final: 0.8385 (m110) REVERT: H 467 LYS cc_start: 0.9128 (mttt) cc_final: 0.8834 (mmtt) REVERT: H 472 HIS cc_start: 0.7702 (OUTLIER) cc_final: 0.7434 (t70) REVERT: H 498 GLU cc_start: 0.8702 (mt-10) cc_final: 0.8250 (pm20) REVERT: H 504 ILE cc_start: 0.9245 (mt) cc_final: 0.8995 (mm) REVERT: H 508 ASN cc_start: 0.9164 (m-40) cc_final: 0.8920 (m110) REVERT: H 515 ASN cc_start: 0.8889 (m110) cc_final: 0.8572 (t0) REVERT: Q 14 PHE cc_start: 0.7643 (m-80) cc_final: 0.7289 (m-80) REVERT: Q 42 CYS cc_start: 0.8380 (p) cc_final: 0.7799 (p) REVERT: Q 53 LYS cc_start: 0.8149 (mmmm) cc_final: 0.7935 (mmmm) REVERT: Q 72 LEU cc_start: 0.9327 (mt) cc_final: 0.8631 (mt) REVERT: Q 74 GLU cc_start: 0.9150 (mt-10) cc_final: 0.8417 (mp0) REVERT: Q 77 ILE cc_start: 0.8245 (mt) cc_final: 0.8040 (tp) REVERT: Q 83 LYS cc_start: 0.9386 (mttm) cc_final: 0.8937 (mmtp) REVERT: Q 87 MET cc_start: 0.9364 (mmp) cc_final: 0.9111 (mmm) REVERT: Q 90 GLU cc_start: 0.9017 (mm-30) cc_final: 0.8741 (tm-30) REVERT: Q 92 GLN cc_start: 0.8930 (mm110) cc_final: 0.8523 (mm110) REVERT: Q 93 LYS cc_start: 0.9277 (tptt) cc_final: 0.8945 (tmmt) REVERT: Q 95 ASP cc_start: 0.8730 (m-30) cc_final: 0.8478 (t0) REVERT: Q 96 MET cc_start: 0.8189 (mmp) cc_final: 0.7697 (mmm) REVERT: Q 104 MET cc_start: 0.8811 (tpt) cc_final: 0.8578 (tpt) REVERT: Q 111 LEU cc_start: 0.9195 (mt) cc_final: 0.8938 (mt) REVERT: Q 117 LEU cc_start: 0.9599 (mt) cc_final: 0.9125 (mt) REVERT: Q 120 MET cc_start: 0.9034 (mtm) cc_final: 0.8544 (tpp) REVERT: Q 122 LEU cc_start: 0.8346 (mt) cc_final: 0.7807 (mt) REVERT: Q 126 GLU cc_start: 0.9281 (pt0) cc_final: 0.8536 (pp20) REVERT: Q 127 ILE cc_start: 0.9273 (mt) cc_final: 0.8741 (tp) REVERT: Q 129 GLN cc_start: 0.8903 (tt0) cc_final: 0.8662 (tt0) REVERT: Q 139 LEU cc_start: 0.9602 (tt) cc_final: 0.9357 (tp) REVERT: Q 140 LYS cc_start: 0.9346 (pttp) cc_final: 0.9061 (pttp) REVERT: Q 164 LYS cc_start: 0.9409 (tttt) cc_final: 0.9072 (ptpt) REVERT: Q 171 LYS cc_start: 0.9084 (mmmt) cc_final: 0.8332 (mttm) REVERT: Q 180 GLU cc_start: 0.9056 (tp30) cc_final: 0.8475 (tm-30) REVERT: Q 184 GLU cc_start: 0.9178 (tp30) cc_final: 0.8935 (mm-30) REVERT: Q 190 LEU cc_start: 0.8951 (mt) cc_final: 0.8600 (pp) REVERT: Q 205 ASP cc_start: 0.9402 (m-30) cc_final: 0.9019 (t0) REVERT: Q 228 PHE cc_start: 0.8451 (m-80) cc_final: 0.7675 (m-80) REVERT: Q 299 ILE cc_start: 0.9698 (mt) cc_final: 0.9419 (tp) REVERT: Q 384 ILE cc_start: 0.9285 (mt) cc_final: 0.8879 (tp) REVERT: Q 402 ASP cc_start: 0.9523 (t70) cc_final: 0.9214 (t70) REVERT: Q 409 LYS cc_start: 0.9377 (pttt) cc_final: 0.9121 (pttt) REVERT: Q 436 LYS cc_start: 0.9289 (mtmm) cc_final: 0.8694 (mttt) REVERT: Q 446 GLN cc_start: 0.9599 (pm20) cc_final: 0.9323 (pm20) REVERT: Q 475 LEU cc_start: 0.8979 (mp) cc_final: 0.8540 (mp) REVERT: Q 477 ASN cc_start: 0.9413 (m-40) cc_final: 0.8742 (m-40) REVERT: Q 510 LYS cc_start: 0.8015 (mptt) cc_final: 0.7729 (mmtt) REVERT: Q 525 LYS cc_start: 0.9150 (mtpt) cc_final: 0.8726 (mtpt) REVERT: Q 530 VAL cc_start: 0.9161 (t) cc_final: 0.8951 (t) REVERT: Q 533 GLU cc_start: 0.9077 (mm-30) cc_final: 0.8640 (tm-30) REVERT: Z 30 GLN cc_start: 0.8995 (tt0) cc_final: 0.8320 (tp40) REVERT: Z 36 ASN cc_start: 0.8810 (p0) cc_final: 0.8572 (p0) REVERT: Z 45 MET cc_start: 0.6872 (ttt) cc_final: 0.6609 (ttt) REVERT: Z 46 LEU cc_start: 0.8354 (mp) cc_final: 0.7786 (pp) REVERT: Z 78 ARG cc_start: 0.9045 (ttm110) cc_final: 0.8509 (mtm110) REVERT: Z 96 CYS cc_start: 0.9228 (m) cc_final: 0.8787 (m) REVERT: Z 100 GLU cc_start: 0.8535 (tp30) cc_final: 0.7850 (tp30) REVERT: Z 106 HIS cc_start: 0.9055 (t70) cc_final: 0.8677 (t-90) REVERT: Z 113 VAL cc_start: 0.8313 (t) cc_final: 0.7697 (p) REVERT: Z 114 HIS cc_start: 0.8494 (t-90) cc_final: 0.7943 (t70) REVERT: Z 117 ILE cc_start: 0.9456 (mt) cc_final: 0.9196 (mm) REVERT: Z 120 ASP cc_start: 0.8834 (m-30) cc_final: 0.8576 (m-30) REVERT: Z 124 ILE cc_start: 0.9511 (mt) cc_final: 0.9044 (mm) REVERT: Z 128 GLU cc_start: 0.9152 (mm-30) cc_final: 0.8635 (mm-30) REVERT: Z 132 PHE cc_start: 0.9386 (t80) cc_final: 0.9040 (t80) REVERT: Z 150 LEU cc_start: 0.9301 (mt) cc_final: 0.8992 (mt) REVERT: Z 155 ARG cc_start: 0.8995 (ttp-110) cc_final: 0.8451 (ptp-170) REVERT: Z 173 ILE cc_start: 0.9442 (mt) cc_final: 0.9196 (mt) REVERT: Z 206 ASP cc_start: 0.7894 (m-30) cc_final: 0.7540 (m-30) REVERT: Z 217 HIS cc_start: 0.6534 (t-90) cc_final: 0.5932 (t-90) REVERT: Z 221 HIS cc_start: 0.7168 (t-90) cc_final: 0.6813 (t-90) REVERT: Z 309 PHE cc_start: 0.9166 (m-80) cc_final: 0.8939 (m-80) REVERT: Z 317 LEU cc_start: 0.8104 (mt) cc_final: 0.7858 (mt) REVERT: Z 324 ASN cc_start: 0.9280 (m110) cc_final: 0.8763 (m110) REVERT: Z 325 MET cc_start: 0.8111 (mmp) cc_final: 0.7588 (mmp) REVERT: Z 335 GLU cc_start: 0.8091 (mt-10) cc_final: 0.7814 (mp0) REVERT: Z 379 LEU cc_start: 0.9139 (mt) cc_final: 0.8910 (mt) REVERT: Z 404 ASN cc_start: 0.8945 (m-40) cc_final: 0.8663 (m-40) REVERT: Z 419 TYR cc_start: 0.8631 (m-80) cc_final: 0.8426 (m-10) REVERT: Z 439 LYS cc_start: 0.9037 (mtpp) cc_final: 0.8662 (tppt) REVERT: Z 441 LYS cc_start: 0.9271 (mtmt) cc_final: 0.9020 (mttp) REVERT: Z 442 THR cc_start: 0.8538 (p) cc_final: 0.7885 (p) REVERT: Z 445 GLU cc_start: 0.9255 (tt0) cc_final: 0.8923 (tm-30) REVERT: Z 449 GLU cc_start: 0.9116 (mm-30) cc_final: 0.8408 (tp30) REVERT: Z 456 LYS cc_start: 0.9396 (mttt) cc_final: 0.9067 (mttp) REVERT: Z 458 LEU cc_start: 0.8945 (mt) cc_final: 0.8704 (mm) REVERT: Z 461 ASN cc_start: 0.9136 (m-40) cc_final: 0.8842 (m-40) REVERT: Z 465 ASP cc_start: 0.8365 (t0) cc_final: 0.7995 (t0) REVERT: Z 472 MET cc_start: 0.9369 (mtm) cc_final: 0.9115 (mtm) REVERT: Z 474 GLU cc_start: 0.8968 (mt-10) cc_final: 0.8344 (tm-30) REVERT: Z 475 ASP cc_start: 0.9120 (m-30) cc_final: 0.8667 (t70) REVERT: Z 479 ASP cc_start: 0.9392 (m-30) cc_final: 0.8992 (m-30) REVERT: Z 493 LEU cc_start: 0.8945 (mt) cc_final: 0.8659 (pp) REVERT: a 19 LYS cc_start: 0.8543 (tmmt) cc_final: 0.8229 (tmtt) REVERT: a 28 GLN cc_start: 0.8423 (tm-30) cc_final: 0.7748 (tm-30) REVERT: a 29 ASN cc_start: 0.9224 (m-40) cc_final: 0.9020 (m110) REVERT: a 33 THR cc_start: 0.9178 (p) cc_final: 0.8872 (t) REVERT: a 34 MET cc_start: 0.8635 (mtp) cc_final: 0.8050 (mtp) REVERT: a 41 LYS cc_start: 0.9082 (pttt) cc_final: 0.8758 (pttp) REVERT: a 47 VAL cc_start: 0.9219 (OUTLIER) cc_final: 0.8887 (p) REVERT: a 49 LEU cc_start: 0.8761 (mt) cc_final: 0.8553 (mt) REVERT: a 81 LYS cc_start: 0.9292 (mttt) cc_final: 0.8900 (mmtt) REVERT: a 103 ILE cc_start: 0.9809 (mt) cc_final: 0.9550 (tp) REVERT: a 108 LEU cc_start: 0.9284 (mt) cc_final: 0.9046 (mt) REVERT: a 121 HIS cc_start: 0.8864 (t-90) cc_final: 0.8604 (t-90) REVERT: a 123 THR cc_start: 0.9376 (m) cc_final: 0.8846 (m) REVERT: a 156 LEU cc_start: 0.9129 (tp) cc_final: 0.8836 (tp) REVERT: a 176 PHE cc_start: 0.8447 (m-80) cc_final: 0.8036 (m-80) REVERT: a 397 GLU cc_start: 0.8910 (mp0) cc_final: 0.8546 (mp0) REVERT: a 413 LEU cc_start: 0.9179 (mt) cc_final: 0.8939 (pp) REVERT: a 414 GLU cc_start: 0.8761 (tt0) cc_final: 0.8334 (pt0) REVERT: a 429 LEU cc_start: 0.9072 (mt) cc_final: 0.8848 (mt) REVERT: a 431 ILE cc_start: 0.9332 (mm) cc_final: 0.9092 (tp) REVERT: a 458 ILE cc_start: 0.9648 (mm) cc_final: 0.9403 (mp) REVERT: a 460 LYS cc_start: 0.9478 (tttt) cc_final: 0.9244 (mttp) REVERT: a 461 THR cc_start: 0.9223 (m) cc_final: 0.9016 (p) REVERT: a 468 LYS cc_start: 0.8231 (mmtt) cc_final: 0.7923 (mptt) REVERT: a 469 ASP cc_start: 0.6928 (t0) cc_final: 0.6291 (t70) REVERT: a 472 GLU cc_start: 0.8805 (tt0) cc_final: 0.8125 (tt0) REVERT: a 476 LYS cc_start: 0.9223 (mttt) cc_final: 0.8694 (mttt) REVERT: a 477 LEU cc_start: 0.9283 (tp) cc_final: 0.8317 (tp) REVERT: a 478 ARG cc_start: 0.8959 (ttt-90) cc_final: 0.8495 (ttt-90) REVERT: a 481 HIS cc_start: 0.8771 (m-70) cc_final: 0.8145 (m-70) REVERT: a 486 MET cc_start: 0.9269 (tpp) cc_final: 0.8831 (tpp) REVERT: a 502 LEU cc_start: 0.9036 (mt) cc_final: 0.8742 (mt) REVERT: a 503 ASP cc_start: 0.8794 (t0) cc_final: 0.8019 (t0) REVERT: a 512 GLU cc_start: 0.8628 (mm-30) cc_final: 0.7733 (mm-30) REVERT: a 525 VAL cc_start: 0.9458 (t) cc_final: 0.9231 (t) REVERT: a 529 LYS cc_start: 0.9447 (mttt) cc_final: 0.8853 (ptpp) REVERT: a 533 GLU cc_start: 0.9258 (mm-30) cc_final: 0.8913 (mm-30) REVERT: a 539 LEU cc_start: 0.9233 (mt) cc_final: 0.8911 (mt) REVERT: a 540 ARG cc_start: 0.8352 (mtp85) cc_final: 0.7552 (mtp85) REVERT: b 45 LEU cc_start: 0.9121 (mt) cc_final: 0.8737 (mm) REVERT: b 63 ILE cc_start: 0.9135 (mt) cc_final: 0.8828 (mt) REVERT: b 67 ILE cc_start: 0.8604 (mm) cc_final: 0.8346 (mm) REVERT: b 75 LYS cc_start: 0.9598 (mttt) cc_final: 0.9259 (mttm) REVERT: b 77 LEU cc_start: 0.9429 (tp) cc_final: 0.9172 (tp) REVERT: b 98 LEU cc_start: 0.9031 (tp) cc_final: 0.8643 (tp) REVERT: b 101 GLU cc_start: 0.8947 (mm-30) cc_final: 0.7724 (mm-30) REVERT: b 102 LEU cc_start: 0.9543 (mt) cc_final: 0.9102 (mt) REVERT: b 104 ARG cc_start: 0.9436 (mtt-85) cc_final: 0.8938 (mtt-85) REVERT: b 105 GLU cc_start: 0.8805 (mm-30) cc_final: 0.8465 (mm-30) REVERT: b 109 LEU cc_start: 0.9099 (mt) cc_final: 0.8823 (mt) REVERT: b 122 GLU cc_start: 0.9436 (mt-10) cc_final: 0.9033 (mt-10) REVERT: b 173 PHE cc_start: 0.7465 (m-10) cc_final: 0.7006 (m-10) REVERT: b 347 MET cc_start: 0.7349 (mmp) cc_final: 0.6653 (mmm) REVERT: b 399 ARG cc_start: 0.8715 (ttm170) cc_final: 0.8321 (ttm170) REVERT: b 408 GLU cc_start: 0.8964 (mp0) cc_final: 0.8436 (mp0) REVERT: b 411 MET cc_start: 0.9180 (mtp) cc_final: 0.8670 (mtp) REVERT: b 413 LYS cc_start: 0.9476 (pttm) cc_final: 0.9257 (pttm) REVERT: b 418 GLU cc_start: 0.9194 (tp30) cc_final: 0.8820 (tp30) REVERT: b 433 PHE cc_start: 0.9085 (t80) cc_final: 0.8614 (t80) REVERT: b 437 LEU cc_start: 0.9550 (mt) cc_final: 0.9261 (mt) REVERT: b 440 LEU cc_start: 0.9230 (mt) cc_final: 0.8868 (tp) REVERT: b 454 GLU cc_start: 0.8918 (tt0) cc_final: 0.8484 (tt0) REVERT: b 482 MET cc_start: 0.9015 (mmp) cc_final: 0.8807 (mmp) REVERT: b 489 GLU cc_start: 0.8955 (mp0) cc_final: 0.8289 (mp0) REVERT: b 494 LYS cc_start: 0.9598 (mmtt) cc_final: 0.9205 (mmtp) REVERT: b 495 ARG cc_start: 0.9285 (ttt90) cc_final: 0.8732 (ttt90) REVERT: d 19 GLU cc_start: 0.8975 (mt-10) cc_final: 0.8665 (mt-10) REVERT: d 31 VAL cc_start: 0.8903 (t) cc_final: 0.8684 (t) REVERT: d 39 LEU cc_start: 0.8493 (tp) cc_final: 0.8075 (tp) REVERT: d 54 GLU cc_start: 0.8773 (tt0) cc_final: 0.8482 (mp0) REVERT: d 64 ILE cc_start: 0.9457 (mt) cc_final: 0.9234 (mt) REVERT: d 80 GLU cc_start: 0.9011 (mt-10) cc_final: 0.8645 (mp0) REVERT: d 99 LEU cc_start: 0.9170 (mt) cc_final: 0.8900 (mt) REVERT: d 108 GLU cc_start: 0.9198 (tt0) cc_final: 0.8738 (tt0) REVERT: d 111 LEU cc_start: 0.9426 (mt) cc_final: 0.9203 (mt) REVERT: d 112 ASN cc_start: 0.8721 (m-40) cc_final: 0.8363 (m110) REVERT: d 116 HIS cc_start: 0.8702 (t-90) cc_final: 0.8146 (t70) REVERT: d 119 ILE cc_start: 0.9507 (mt) cc_final: 0.9234 (mt) REVERT: d 120 ILE cc_start: 0.9578 (mt) cc_final: 0.9005 (mt) REVERT: d 122 ASP cc_start: 0.9400 (m-30) cc_final: 0.9142 (p0) REVERT: d 124 PHE cc_start: 0.9060 (m-10) cc_final: 0.8547 (m-10) REVERT: d 134 ILE cc_start: 0.9268 (mt) cc_final: 0.8731 (mt) REVERT: d 138 MET cc_start: 0.9107 (mpp) cc_final: 0.8530 (mpp) REVERT: d 319 GLU cc_start: 0.9097 (mp0) cc_final: 0.8543 (pm20) REVERT: d 410 LEU cc_start: 0.8042 (mt) cc_final: 0.7790 (mt) REVERT: d 432 MET cc_start: 0.7295 (mmm) cc_final: 0.6824 (mmm) REVERT: d 439 ILE cc_start: 0.8954 (mt) cc_final: 0.8672 (mt) REVERT: d 441 GLN cc_start: 0.9061 (pp30) cc_final: 0.8790 (pp30) REVERT: d 443 PHE cc_start: 0.9123 (t80) cc_final: 0.8498 (t80) REVERT: d 447 LEU cc_start: 0.9243 (mt) cc_final: 0.8576 (mt) REVERT: d 457 ASN cc_start: 0.9247 (p0) cc_final: 0.9041 (p0) REVERT: d 469 LEU cc_start: 0.9466 (mt) cc_final: 0.8915 (mt) REVERT: d 516 LYS cc_start: 0.9147 (tttt) cc_final: 0.8646 (ttpp) REVERT: d 519 LEU cc_start: 0.9278 (mt) cc_final: 0.8866 (mm) REVERT: e 48 LYS cc_start: 0.9485 (mmtp) cc_final: 0.9236 (mmmm) REVERT: e 94 MET cc_start: 0.9193 (tmm) cc_final: 0.8816 (tmm) REVERT: e 107 LEU cc_start: 0.9617 (tp) cc_final: 0.9327 (mt) REVERT: e 109 LYS cc_start: 0.8995 (pttt) cc_final: 0.8733 (pttm) REVERT: e 139 LYS cc_start: 0.9475 (mttt) cc_final: 0.9185 (mtmm) REVERT: e 142 HIS cc_start: 0.8188 (t-90) cc_final: 0.7984 (t-90) REVERT: e 160 LYS cc_start: 0.9331 (tptt) cc_final: 0.9064 (mmmt) REVERT: e 162 GLU cc_start: 0.9056 (tt0) cc_final: 0.8452 (tp30) REVERT: e 198 ASP cc_start: 0.8894 (t70) cc_final: 0.8365 (p0) REVERT: e 199 ARG cc_start: 0.8592 (ttm-80) cc_final: 0.7819 (ttm-80) REVERT: e 200 PHE cc_start: 0.9100 (m-80) cc_final: 0.8439 (m-80) REVERT: e 383 GLN cc_start: 0.6682 (tp40) cc_final: 0.6352 (pm20) REVERT: e 438 ARG cc_start: 0.8655 (mtm180) cc_final: 0.8248 (mtm-85) REVERT: e 441 TYR cc_start: 0.8316 (m-80) cc_final: 0.8050 (m-80) REVERT: e 462 ARG cc_start: 0.8122 (mtt180) cc_final: 0.7148 (mmt90) REVERT: e 469 PHE cc_start: 0.9077 (m-80) cc_final: 0.8468 (m-80) REVERT: e 472 PHE cc_start: 0.8925 (t80) cc_final: 0.8629 (t80) REVERT: e 476 LEU cc_start: 0.9158 (mt) cc_final: 0.8824 (mt) REVERT: e 481 MET cc_start: 0.9258 (ttt) cc_final: 0.8891 (ttt) REVERT: e 497 THR cc_start: 0.9297 (m) cc_final: 0.8860 (p) REVERT: e 536 GLN cc_start: 0.9591 (tp40) cc_final: 0.9354 (tp40) REVERT: e 550 LYS cc_start: 0.8839 (pttp) cc_final: 0.8495 (pttp) REVERT: e 551 ILE cc_start: 0.8995 (mt) cc_final: 0.8739 (mm) REVERT: g 19 GLN cc_start: 0.8954 (mp10) cc_final: 0.8746 (mp10) REVERT: g 29 LYS cc_start: 0.6879 (ttmt) cc_final: 0.6574 (ttmm) REVERT: g 42 LYS cc_start: 0.9445 (mmmt) cc_final: 0.8776 (mmmt) REVERT: g 45 LEU cc_start: 0.8707 (mp) cc_final: 0.8460 (mp) REVERT: g 46 LYS cc_start: 0.8234 (mmtp) cc_final: 0.7797 (mmmm) REVERT: g 47 MET cc_start: 0.8269 (mtm) cc_final: 0.7624 (mtm) REVERT: g 48 LEU cc_start: 0.8574 (mt) cc_final: 0.7796 (mt) REVERT: g 52 MET cc_start: 0.9331 (mmp) cc_final: 0.9049 (mpp) REVERT: g 57 LEU cc_start: 0.8258 (mt) cc_final: 0.7614 (mm) REVERT: g 62 HIS cc_start: 0.9195 (p-80) cc_final: 0.8858 (p-80) REVERT: g 64 ILE cc_start: 0.9414 (mt) cc_final: 0.8976 (mt) REVERT: g 67 GLU cc_start: 0.9084 (mt-10) cc_final: 0.8527 (pp20) REVERT: g 76 LYS cc_start: 0.9506 (mttt) cc_final: 0.9165 (mmtt) REVERT: g 80 GLU cc_start: 0.9055 (mm-30) cc_final: 0.8743 (mt-10) REVERT: g 98 ILE cc_start: 0.9460 (mt) cc_final: 0.8663 (tp) REVERT: g 102 GLU cc_start: 0.9039 (mm-30) cc_final: 0.8540 (mm-30) REVERT: g 106 GLN cc_start: 0.8769 (mm-40) cc_final: 0.8330 (mm-40) REVERT: g 110 TYR cc_start: 0.8290 (m-80) cc_final: 0.7778 (m-80) REVERT: g 111 LEU cc_start: 0.9433 (tp) cc_final: 0.9204 (tp) REVERT: g 112 ILE cc_start: 0.9239 (mm) cc_final: 0.8889 (mm) REVERT: g 114 LYS cc_start: 0.8707 (tmtt) cc_final: 0.8222 (tptp) REVERT: g 115 ASN cc_start: 0.8456 (p0) cc_final: 0.8215 (p0) REVERT: g 116 ILE cc_start: 0.9053 (mm) cc_final: 0.8527 (mp) REVERT: g 117 HIS cc_start: 0.8895 (t-90) cc_final: 0.8425 (t-90) REVERT: g 122 ILE cc_start: 0.9477 (mt) cc_final: 0.8955 (tp) REVERT: g 123 GLN cc_start: 0.9226 (mt0) cc_final: 0.9000 (mp10) REVERT: g 125 LEU cc_start: 0.8990 (mt) cc_final: 0.8668 (mt) REVERT: g 126 LYS cc_start: 0.9498 (mttt) cc_final: 0.9095 (mtmm) REVERT: g 133 LEU cc_start: 0.9589 (mt) cc_final: 0.9383 (mt) REVERT: g 134 GLU cc_start: 0.9183 (tt0) cc_final: 0.8786 (mt-10) REVERT: g 137 LYS cc_start: 0.9734 (tttt) cc_final: 0.9496 (tmmt) REVERT: g 147 ASN cc_start: 0.9076 (t0) cc_final: 0.8621 (t0) REVERT: g 151 MET cc_start: 0.9287 (mtm) cc_final: 0.8731 (mtm) REVERT: g 405 ASN cc_start: 0.9099 (m-40) cc_final: 0.8612 (m-40) REVERT: g 407 MET cc_start: 0.9120 (mtp) cc_final: 0.8725 (mtp) REVERT: g 409 SER cc_start: 0.8691 (m) cc_final: 0.8404 (p) REVERT: g 420 GLU cc_start: 0.9397 (mp0) cc_final: 0.8874 (mm-30) REVERT: g 421 MET cc_start: 0.8918 (mmm) cc_final: 0.8181 (tpp) REVERT: g 426 LYS cc_start: 0.9352 (mmpt) cc_final: 0.8937 (mmmt) REVERT: g 443 GLN cc_start: 0.8599 (tp40) cc_final: 0.7969 (tp40) REVERT: g 449 MET cc_start: 0.9328 (mmt) cc_final: 0.8947 (mmp) REVERT: g 452 ILE cc_start: 0.8740 (mm) cc_final: 0.8462 (mm) REVERT: g 456 LEU cc_start: 0.9146 (mm) cc_final: 0.8934 (mm) REVERT: g 458 GLN cc_start: 0.8751 (mt0) cc_final: 0.8329 (mt0) REVERT: g 459 ASN cc_start: 0.8835 (m-40) cc_final: 0.8317 (m-40) REVERT: g 467 LEU cc_start: 0.8859 (mm) cc_final: 0.8547 (mm) REVERT: g 472 ARG cc_start: 0.9204 (ttm110) cc_final: 0.8728 (tpt170) REVERT: g 475 HIS cc_start: 0.8672 (m90) cc_final: 0.8086 (m90) REVERT: g 501 GLU cc_start: 0.9062 (mt-10) cc_final: 0.8686 (mp0) REVERT: g 506 LYS cc_start: 0.9449 (mmtt) cc_final: 0.9033 (mmtt) REVERT: g 507 GLN cc_start: 0.9428 (pt0) cc_final: 0.8955 (pp30) REVERT: g 512 THR cc_start: 0.9284 (m) cc_final: 0.8937 (p) REVERT: g 520 LEU cc_start: 0.9206 (mp) cc_final: 0.8986 (tt) REVERT: h 41 LYS cc_start: 0.9574 (ttpt) cc_final: 0.9279 (ttpp) REVERT: h 69 ILE cc_start: 0.9470 (mm) cc_final: 0.9250 (mm) REVERT: h 73 LEU cc_start: 0.8836 (tp) cc_final: 0.8511 (tp) REVERT: h 103 ILE cc_start: 0.9565 (mm) cc_final: 0.9347 (mt) REVERT: h 107 GLU cc_start: 0.8818 (tp30) cc_final: 0.7666 (tp30) REVERT: h 109 MET cc_start: 0.9602 (mmm) cc_final: 0.8770 (mmm) REVERT: h 110 LYS cc_start: 0.9519 (mttt) cc_final: 0.8845 (mttt) REVERT: h 115 PHE cc_start: 0.8690 (m-10) cc_final: 0.8239 (m-80) REVERT: h 125 ILE cc_start: 0.8897 (pt) cc_final: 0.8559 (pt) REVERT: h 131 LYS cc_start: 0.9291 (tttp) cc_final: 0.9038 (tttp) REVERT: h 138 GLU cc_start: 0.9274 (mt-10) cc_final: 0.8950 (mt-10) REVERT: h 184 ASP cc_start: 0.8313 (m-30) cc_final: 0.8008 (m-30) REVERT: h 323 MET cc_start: 0.3797 (mmt) cc_final: 0.3523 (mmt) REVERT: h 355 MET cc_start: 0.8154 (mmp) cc_final: 0.6696 (tpt) REVERT: h 418 MET cc_start: 0.8763 (tpt) cc_final: 0.8180 (tpt) REVERT: h 419 GLU cc_start: 0.9105 (tt0) cc_final: 0.8636 (tt0) REVERT: h 422 LYS cc_start: 0.9376 (tppt) cc_final: 0.8865 (tppt) REVERT: h 424 LEU cc_start: 0.9485 (mt) cc_final: 0.9263 (mt) REVERT: h 453 LEU cc_start: 0.8893 (mm) cc_final: 0.8666 (mm) REVERT: h 460 ASP cc_start: 0.7728 (t0) cc_final: 0.7319 (t0) REVERT: h 502 VAL cc_start: 0.9575 (t) cc_final: 0.9256 (t) REVERT: h 509 SER cc_start: 0.9207 (m) cc_final: 0.8760 (p) REVERT: h 512 GLU cc_start: 0.9326 (tt0) cc_final: 0.8753 (tm-30) REVERT: q 30 LYS cc_start: 0.9010 (mttt) cc_final: 0.8521 (mttt) REVERT: q 42 CYS cc_start: 0.8681 (p) cc_final: 0.7878 (p) REVERT: q 46 MET cc_start: 0.6480 (ttp) cc_final: 0.5954 (ttp) REVERT: q 53 LYS cc_start: 0.8094 (mttm) cc_final: 0.7875 (mmtt) REVERT: q 56 VAL cc_start: 0.8823 (t) cc_final: 0.8608 (p) REVERT: q 74 GLU cc_start: 0.8757 (mm-30) cc_final: 0.8398 (mm-30) REVERT: q 83 LYS cc_start: 0.9417 (mttt) cc_final: 0.9165 (mttp) REVERT: q 96 MET cc_start: 0.8973 (mmm) cc_final: 0.7964 (mmm) REVERT: q 102 LEU cc_start: 0.9367 (mt) cc_final: 0.8850 (mm) REVERT: q 105 ILE cc_start: 0.9354 (mt) cc_final: 0.9111 (mt) REVERT: q 109 GLU cc_start: 0.8833 (mm-30) cc_final: 0.8210 (tp30) REVERT: q 112 ASN cc_start: 0.9040 (t0) cc_final: 0.8759 (t0) REVERT: q 117 LEU cc_start: 0.9496 (mt) cc_final: 0.9284 (mm) REVERT: q 120 MET cc_start: 0.8630 (mtm) cc_final: 0.8191 (mtt) REVERT: q 122 LEU cc_start: 0.8141 (tp) cc_final: 0.7669 (tp) REVERT: q 123 SER cc_start: 0.8645 (t) cc_final: 0.8225 (p) REVERT: q 131 TYR cc_start: 0.8477 (m-10) cc_final: 0.8062 (m-10) REVERT: q 132 ASN cc_start: 0.9167 (m-40) cc_final: 0.8761 (m-40) REVERT: q 133 MET cc_start: 0.9081 (mmp) cc_final: 0.8732 (mmp) REVERT: q 137 PHE cc_start: 0.9231 (t80) cc_final: 0.8952 (t80) REVERT: q 138 THR cc_start: 0.9117 (m) cc_final: 0.8805 (p) REVERT: q 152 ASP cc_start: 0.8897 (t0) cc_final: 0.7927 (t0) REVERT: q 154 ASN cc_start: 0.8885 (m-40) cc_final: 0.8511 (m110) REVERT: q 162 MET cc_start: 0.9147 (tpp) cc_final: 0.8270 (tpp) REVERT: q 164 LYS cc_start: 0.9089 (tttp) cc_final: 0.8750 (tttp) REVERT: q 213 MET cc_start: 0.7016 (tpp) cc_final: 0.6772 (tpp) REVERT: q 228 PHE cc_start: 0.8477 (m-80) cc_final: 0.7251 (m-80) REVERT: q 311 HIS cc_start: 0.8627 (m-70) cc_final: 0.8412 (m-70) REVERT: q 385 ILE cc_start: 0.8848 (mt) cc_final: 0.8482 (tp) REVERT: q 393 ASN cc_start: 0.8478 (m110) cc_final: 0.8226 (m110) REVERT: q 398 GLU cc_start: 0.9272 (tt0) cc_final: 0.8863 (mt-10) REVERT: q 409 LYS cc_start: 0.9236 (pttp) cc_final: 0.8620 (ptpp) REVERT: q 426 THR cc_start: 0.9025 (m) cc_final: 0.8805 (m) REVERT: q 427 GLU cc_start: 0.8995 (mp0) cc_final: 0.8793 (mp0) REVERT: q 428 ILE cc_start: 0.8743 (mt) cc_final: 0.8357 (tt) REVERT: q 430 LEU cc_start: 0.9134 (mt) cc_final: 0.8863 (mt) REVERT: q 452 PHE cc_start: 0.9007 (t80) cc_final: 0.8196 (t80) REVERT: q 456 PHE cc_start: 0.9544 (m-80) cc_final: 0.8957 (m-80) REVERT: q 470 ASP cc_start: 0.8165 (t0) cc_final: 0.7220 (t0) REVERT: q 472 ASN cc_start: 0.8909 (m-40) cc_final: 0.8268 (t0) REVERT: q 473 GLU cc_start: 0.8801 (mt-10) cc_final: 0.8327 (mt-10) REVERT: q 477 ASN cc_start: 0.9287 (m-40) cc_final: 0.8983 (m-40) REVERT: q 478 LEU cc_start: 0.9516 (mt) cc_final: 0.9311 (mt) REVERT: q 482 HIS cc_start: 0.8744 (m90) cc_final: 0.7902 (m90) REVERT: q 499 VAL cc_start: 0.8726 (p) cc_final: 0.8523 (m) REVERT: q 507 GLU cc_start: 0.7868 (mt-10) cc_final: 0.7094 (tm-30) REVERT: q 524 LYS cc_start: 0.9402 (mtpt) cc_final: 0.8958 (tttt) REVERT: q 525 LYS cc_start: 0.9429 (tttt) cc_final: 0.9039 (tttt) REVERT: z 19 LEU cc_start: 0.9315 (mt) cc_final: 0.9098 (tp) REVERT: z 22 ASN cc_start: 0.9294 (m-40) cc_final: 0.8857 (m110) REVERT: z 30 GLN cc_start: 0.8482 (tt0) cc_final: 0.7854 (tp40) REVERT: z 60 LYS cc_start: 0.9513 (tmmt) cc_final: 0.9289 (tptp) REVERT: z 72 THR cc_start: 0.9390 (p) cc_final: 0.9178 (p) REVERT: z 96 CYS cc_start: 0.9281 (t) cc_final: 0.8982 (t) REVERT: z 108 PHE cc_start: 0.9087 (m-80) cc_final: 0.8813 (m-80) REVERT: z 114 HIS cc_start: 0.8532 (t-90) cc_final: 0.8286 (t-90) REVERT: z 116 ARG cc_start: 0.8128 (tpp-160) cc_final: 0.7884 (tpp80) REVERT: z 118 ILE cc_start: 0.9177 (mt) cc_final: 0.8341 (mm) REVERT: z 122 PHE cc_start: 0.9006 (m-10) cc_final: 0.8485 (m-10) REVERT: z 124 ILE cc_start: 0.9541 (mm) cc_final: 0.8964 (mm) REVERT: z 126 ARG cc_start: 0.9172 (ttp80) cc_final: 0.8674 (ttp80) REVERT: z 128 GLU cc_start: 0.9175 (mm-30) cc_final: 0.8298 (mm-30) REVERT: z 130 MET cc_start: 0.9372 (mmp) cc_final: 0.8708 (mmp) REVERT: z 131 LYS cc_start: 0.9463 (mttt) cc_final: 0.9042 (ttpp) REVERT: z 132 PHE cc_start: 0.9195 (t80) cc_final: 0.8915 (t80) REVERT: z 147 ARG cc_start: 0.8986 (ppt170) cc_final: 0.8670 (ttp80) REVERT: z 149 PHE cc_start: 0.9016 (m-80) cc_final: 0.8673 (m-80) REVERT: z 158 LEU cc_start: 0.9381 (tp) cc_final: 0.9177 (tp) REVERT: z 161 LYS cc_start: 0.8305 (mmtt) cc_final: 0.7953 (mmtt) REVERT: z 170 LEU cc_start: 0.9574 (mt) cc_final: 0.9343 (mt) REVERT: z 192 HIS cc_start: 0.8826 (m90) cc_final: 0.8520 (m90) REVERT: z 193 MET cc_start: 0.9342 (mpp) cc_final: 0.9109 (mpp) REVERT: z 234 LEU cc_start: 0.8698 (tp) cc_final: 0.8117 (mt) REVERT: z 325 MET cc_start: 0.8770 (tmm) cc_final: 0.8506 (tmm) REVERT: z 326 GLU cc_start: 0.9169 (mt-10) cc_final: 0.8352 (mt-10) REVERT: z 327 ARG cc_start: 0.9390 (mtt180) cc_final: 0.8945 (mtt180) REVERT: z 328 LEU cc_start: 0.9692 (mt) cc_final: 0.9338 (pp) REVERT: z 369 GLU cc_start: 0.8290 (pt0) cc_final: 0.7859 (pm20) REVERT: z 404 ASN cc_start: 0.9389 (m-40) cc_final: 0.9187 (m-40) REVERT: z 425 TYR cc_start: 0.8821 (t80) cc_final: 0.7405 (t80) REVERT: z 439 LYS cc_start: 0.9324 (ttmt) cc_final: 0.8904 (tptt) REVERT: z 442 THR cc_start: 0.8754 (p) cc_final: 0.8545 (p) REVERT: z 457 THR cc_start: 0.9345 (m) cc_final: 0.9079 (p) REVERT: z 487 ARG cc_start: 0.7805 (ptp-170) cc_final: 0.6582 (ptt180) REVERT: z 495 ILE cc_start: 0.8229 (mm) cc_final: 0.7802 (mm) REVERT: z 514 ARG cc_start: 0.9354 (ttt180) cc_final: 0.8597 (ptm-80) REVERT: z 534 LEU cc_start: 0.8563 (mt) cc_final: 0.8333 (mt) outliers start: 17 outliers final: 2 residues processed: 2401 average time/residue: 0.6978 time to fit residues: 2797.8710 Evaluate side-chains 2105 residues out of total 7249 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 2101 time to evaluate : 5.512 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 849 random chunks: chunk 428 optimal weight: 2.9990 chunk 239 optimal weight: 7.9990 chunk 641 optimal weight: 0.9980 chunk 524 optimal weight: 0.9990 chunk 212 optimal weight: 3.9990 chunk 772 optimal weight: 2.9990 chunk 834 optimal weight: 0.9990 chunk 687 optimal weight: 2.9990 chunk 765 optimal weight: 6.9990 chunk 263 optimal weight: 4.9990 chunk 619 optimal weight: 0.9980 overall best weight: 1.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 141 ASN ** B 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 441 GLN D 499 GLN E 138 GLN ** E 509 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 536 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 543 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 141 ASN ** H 466 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 19 ASN Q 91 GLN Q 101 ASN Q 188 HIS ** Q 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 392 ASN Z 69 GLN ** Z 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 435 ASN ** a 499 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 84 GLN b 296 GLN b 375 GLN b 439 GLN ** d 72 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 149 GLN d 238 GLN ** e 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 172 ASN e 502 GLN g 195 ASN ** g 395 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 405 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 21 GLN h 77 HIS h 345 HIS q 91 GLN ** q 235 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 67 GLN z 221 HIS z 282 ASN z 297 ASN ** z 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6834 moved from start: 0.4664 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 66347 Z= 0.192 Angle : 0.569 13.996 89493 Z= 0.296 Chirality : 0.043 0.258 10696 Planarity : 0.004 0.071 11542 Dihedral : 3.917 21.685 9070 Min Nonbonded Distance : 2.120 Molprobity Statistics. All-atom Clashscore : 14.25 Ramachandran Plot: Outliers : 0.11 % Allowed : 2.68 % Favored : 97.21 % Rotamer: Outliers : 0.07 % Allowed : 2.19 % Favored : 97.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.01 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.03 (0.09), residues: 8544 helix: 1.80 (0.08), residues: 4356 sheet: 0.16 (0.18), residues: 831 loop : -0.64 (0.11), residues: 3357 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP g 500 HIS 0.022 0.001 HIS P 141 PHE 0.025 0.002 PHE E 366 TYR 0.024 0.001 TYR z 355 ARG 0.017 0.001 ARG a 331 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2320 residues out of total 7249 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 2315 time to evaluate : 5.634 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 19 LYS cc_start: 0.8721 (ttmt) cc_final: 0.8500 (ttmt) REVERT: A 23 ASP cc_start: 0.9124 (p0) cc_final: 0.8915 (p0) REVERT: A 24 ASP cc_start: 0.9041 (m-30) cc_final: 0.8736 (m-30) REVERT: A 28 GLN cc_start: 0.8906 (mt0) cc_final: 0.8368 (mm110) REVERT: A 34 MET cc_start: 0.8823 (mtp) cc_final: 0.8100 (mtp) REVERT: A 41 LYS cc_start: 0.9371 (mtpt) cc_final: 0.8868 (mtmm) REVERT: A 47 VAL cc_start: 0.9184 (t) cc_final: 0.8913 (m) REVERT: A 52 MET cc_start: 0.7762 (ttm) cc_final: 0.7286 (ttm) REVERT: A 65 ASP cc_start: 0.8309 (t70) cc_final: 0.8059 (t0) REVERT: A 70 LEU cc_start: 0.9458 (mt) cc_final: 0.9252 (mt) REVERT: A 84 VAL cc_start: 0.9542 (t) cc_final: 0.9198 (p) REVERT: A 104 ILE cc_start: 0.9115 (mt) cc_final: 0.8889 (mt) REVERT: A 107 GLU cc_start: 0.8507 (tp30) cc_final: 0.7186 (tp30) REVERT: A 108 LEU cc_start: 0.9408 (mt) cc_final: 0.8898 (mt) REVERT: A 110 LYS cc_start: 0.9415 (tttt) cc_final: 0.9078 (tptp) REVERT: A 115 LEU cc_start: 0.9548 (mt) cc_final: 0.9308 (mt) REVERT: A 117 LYS cc_start: 0.9205 (mtmt) cc_final: 0.9004 (mttt) REVERT: A 121 HIS cc_start: 0.8753 (t-90) cc_final: 0.8210 (t-90) REVERT: A 123 THR cc_start: 0.9266 (m) cc_final: 0.8877 (m) REVERT: A 131 VAL cc_start: 0.9331 (t) cc_final: 0.9072 (t) REVERT: A 134 ARG cc_start: 0.8954 (ptp-110) cc_final: 0.8600 (ptt-90) REVERT: A 164 MET cc_start: 0.7501 (mtt) cc_final: 0.7040 (mtt) REVERT: A 175 PHE cc_start: 0.8869 (t80) cc_final: 0.8301 (t80) REVERT: A 176 PHE cc_start: 0.8892 (m-80) cc_final: 0.8383 (m-80) REVERT: A 182 ASP cc_start: 0.9289 (t0) cc_final: 0.8826 (m-30) REVERT: A 198 TYR cc_start: 0.7527 (m-80) cc_final: 0.7058 (m-80) REVERT: A 309 GLU cc_start: 0.9407 (mm-30) cc_final: 0.9088 (mp0) REVERT: A 310 PHE cc_start: 0.9086 (m-80) cc_final: 0.8843 (m-80) REVERT: A 359 ASP cc_start: 0.8910 (m-30) cc_final: 0.8446 (t0) REVERT: A 404 ASP cc_start: 0.9399 (m-30) cc_final: 0.9174 (m-30) REVERT: A 415 SER cc_start: 0.8921 (m) cc_final: 0.8361 (p) REVERT: A 425 VAL cc_start: 0.9398 (t) cc_final: 0.9150 (t) REVERT: A 429 LEU cc_start: 0.8777 (mt) cc_final: 0.8504 (mt) REVERT: A 433 LEU cc_start: 0.8983 (mt) cc_final: 0.8736 (mt) REVERT: A 458 ILE cc_start: 0.9424 (mm) cc_final: 0.9033 (mp) REVERT: A 460 LYS cc_start: 0.9509 (tttt) cc_final: 0.9224 (ttpp) REVERT: A 461 THR cc_start: 0.8550 (m) cc_final: 0.7973 (p) REVERT: A 465 ASN cc_start: 0.8732 (m-40) cc_final: 0.8402 (m-40) REVERT: A 468 LYS cc_start: 0.9002 (mmtt) cc_final: 0.8491 (mptt) REVERT: A 472 GLU cc_start: 0.9131 (mm-30) cc_final: 0.8369 (mm-30) REVERT: A 473 LEU cc_start: 0.9575 (mm) cc_final: 0.9334 (mm) REVERT: A 476 LYS cc_start: 0.9255 (mttt) cc_final: 0.8835 (mttt) REVERT: A 486 MET cc_start: 0.9192 (ttm) cc_final: 0.8661 (tmm) REVERT: A 490 GLU cc_start: 0.8100 (mt-10) cc_final: 0.7656 (mp0) REVERT: A 503 ASP cc_start: 0.8194 (t70) cc_final: 0.6793 (t0) REVERT: A 506 ARG cc_start: 0.9050 (mtm180) cc_final: 0.8419 (mtm180) REVERT: A 509 ILE cc_start: 0.9287 (mm) cc_final: 0.8839 (mm) REVERT: A 533 GLU cc_start: 0.9223 (tp30) cc_final: 0.8651 (tp30) REVERT: A 539 LEU cc_start: 0.9262 (mm) cc_final: 0.8886 (pp) REVERT: B 23 PHE cc_start: 0.8492 (m-80) cc_final: 0.8063 (m-80) REVERT: B 40 LYS cc_start: 0.8647 (mmmt) cc_final: 0.8403 (mmmm) REVERT: B 42 MET cc_start: 0.7529 (mmm) cc_final: 0.7244 (mmm) REVERT: B 57 THR cc_start: 0.8793 (m) cc_final: 0.8466 (t) REVERT: B 63 ILE cc_start: 0.9474 (mt) cc_final: 0.9248 (mt) REVERT: B 66 SER cc_start: 0.8872 (m) cc_final: 0.8593 (p) REVERT: B 75 LYS cc_start: 0.9137 (mttm) cc_final: 0.8775 (mttm) REVERT: B 95 VAL cc_start: 0.9468 (t) cc_final: 0.9238 (t) REVERT: B 98 LEU cc_start: 0.9173 (tp) cc_final: 0.8773 (pp) REVERT: B 101 GLU cc_start: 0.8952 (mm-30) cc_final: 0.8278 (mm-30) REVERT: B 104 ARG cc_start: 0.8862 (tpt170) cc_final: 0.8496 (ttp80) REVERT: B 109 LEU cc_start: 0.9625 (mt) cc_final: 0.9417 (mt) REVERT: B 132 LEU cc_start: 0.9338 (mt) cc_final: 0.9119 (tp) REVERT: B 155 HIS cc_start: 0.8172 (m90) cc_final: 0.7599 (t70) REVERT: B 212 PHE cc_start: 0.7624 (t80) cc_final: 0.7223 (t80) REVERT: B 267 GLU cc_start: 0.6793 (tm-30) cc_final: 0.6362 (pt0) REVERT: B 319 LEU cc_start: 0.9089 (tp) cc_final: 0.8769 (tp) REVERT: B 354 LEU cc_start: 0.8123 (tp) cc_final: 0.7669 (tp) REVERT: B 356 PHE cc_start: 0.8389 (m-10) cc_final: 0.7963 (m-10) REVERT: B 409 MET cc_start: 0.9016 (mmp) cc_final: 0.8768 (mmp) REVERT: B 410 VAL cc_start: 0.9251 (p) cc_final: 0.9046 (m) REVERT: B 427 SER cc_start: 0.9230 (t) cc_final: 0.8961 (p) REVERT: B 437 LEU cc_start: 0.9021 (mt) cc_final: 0.8706 (mt) REVERT: B 438 ARG cc_start: 0.9412 (ptp-170) cc_final: 0.8745 (ptt-90) REVERT: B 455 LEU cc_start: 0.9258 (mt) cc_final: 0.8982 (mt) REVERT: B 458 LYS cc_start: 0.9321 (mttt) cc_final: 0.8793 (mmmt) REVERT: B 482 MET cc_start: 0.8484 (mmp) cc_final: 0.7777 (mmt) REVERT: B 492 LYS cc_start: 0.9279 (tttt) cc_final: 0.8869 (mppt) REVERT: B 495 ARG cc_start: 0.9207 (ttt180) cc_final: 0.8117 (ttm-80) REVERT: B 499 SER cc_start: 0.9533 (t) cc_final: 0.9232 (p) REVERT: B 509 LEU cc_start: 0.9300 (mm) cc_final: 0.8903 (mm) REVERT: D 22 LYS cc_start: 0.9335 (mttt) cc_final: 0.8842 (mmmm) REVERT: D 42 LYS cc_start: 0.8492 (mmtt) cc_final: 0.7919 (mmtt) REVERT: D 47 MET cc_start: 0.7898 (tpt) cc_final: 0.7610 (tpt) REVERT: D 59 ASN cc_start: 0.8095 (p0) cc_final: 0.6515 (t0) REVERT: D 62 HIS cc_start: 0.8661 (t70) cc_final: 0.8405 (t70) REVERT: D 68 MET cc_start: 0.9137 (ptp) cc_final: 0.8875 (ppp) REVERT: D 74 VAL cc_start: 0.9627 (p) cc_final: 0.9373 (m) REVERT: D 77 MET cc_start: 0.8972 (mmp) cc_final: 0.8731 (mmm) REVERT: D 80 GLU cc_start: 0.9190 (mt-10) cc_final: 0.8852 (mt-10) REVERT: D 88 GLU cc_start: 0.9006 (tt0) cc_final: 0.8532 (tt0) REVERT: D 97 VAL cc_start: 0.9715 (m) cc_final: 0.9347 (p) REVERT: D 99 LEU cc_start: 0.9167 (mt) cc_final: 0.8879 (mt) REVERT: D 103 LEU cc_start: 0.9474 (mt) cc_final: 0.9251 (mt) REVERT: D 104 LEU cc_start: 0.9581 (mt) cc_final: 0.9341 (mt) REVERT: D 109 ARG cc_start: 0.9010 (mpp80) cc_final: 0.8401 (mtt180) REVERT: D 113 LYS cc_start: 0.9300 (mttt) cc_final: 0.8874 (mtmm) REVERT: D 129 LYS cc_start: 0.9337 (mtmm) cc_final: 0.9065 (ptpt) REVERT: D 137 GLU cc_start: 0.9344 (tm-30) cc_final: 0.8384 (tm-30) REVERT: D 339 PHE cc_start: 0.7926 (t80) cc_final: 0.7711 (t80) REVERT: D 395 HIS cc_start: 0.9277 (t70) cc_final: 0.9067 (t70) REVERT: D 402 ARG cc_start: 0.9112 (ttp-170) cc_final: 0.8719 (ttp-170) REVERT: D 427 LYS cc_start: 0.9233 (tttt) cc_final: 0.8993 (mtmt) REVERT: D 428 GLU cc_start: 0.9154 (tm-30) cc_final: 0.8699 (tm-30) REVERT: D 441 GLN cc_start: 0.9143 (mm110) cc_final: 0.8863 (mm110) REVERT: D 442 GLU cc_start: 0.9198 (mm-30) cc_final: 0.8505 (mm-30) REVERT: D 447 LEU cc_start: 0.9096 (mt) cc_final: 0.8680 (mt) REVERT: D 456 GLU cc_start: 0.8739 (tp30) cc_final: 0.8056 (tp30) REVERT: D 464 LYS cc_start: 0.9117 (ttpp) cc_final: 0.8771 (ttpp) REVERT: D 468 GLU cc_start: 0.8672 (tm-30) cc_final: 0.8202 (tm-30) REVERT: D 471 SER cc_start: 0.8790 (p) cc_final: 0.8539 (p) REVERT: D 475 ASN cc_start: 0.8721 (m-40) cc_final: 0.8339 (p0) REVERT: D 510 LEU cc_start: 0.9305 (mm) cc_final: 0.9008 (mp) REVERT: D 513 GLU cc_start: 0.9030 (tm-30) cc_final: 0.8557 (tp30) REVERT: D 519 LEU cc_start: 0.9342 (mt) cc_final: 0.8873 (mt) REVERT: D 520 ARG cc_start: 0.8384 (mtp85) cc_final: 0.6776 (mtp85) REVERT: D 521 ILE cc_start: 0.8768 (mt) cc_final: 0.8470 (tp) REVERT: D 522 ASP cc_start: 0.8614 (t70) cc_final: 0.7719 (p0) REVERT: E 93 GLN cc_start: 0.8979 (tp-100) cc_final: 0.8643 (tm-30) REVERT: E 103 LEU cc_start: 0.9325 (tp) cc_final: 0.9066 (tp) REVERT: E 106 GLN cc_start: 0.9194 (mt0) cc_final: 0.8949 (mt0) REVERT: E 125 LEU cc_start: 0.9013 (tp) cc_final: 0.8674 (tp) REVERT: E 129 LEU cc_start: 0.9016 (mt) cc_final: 0.8814 (mt) REVERT: E 132 GLN cc_start: 0.9203 (mm-40) cc_final: 0.8980 (mm-40) REVERT: E 135 GLU cc_start: 0.9269 (mt-10) cc_final: 0.8996 (mt-10) REVERT: E 142 HIS cc_start: 0.8683 (t-90) cc_final: 0.7914 (t-90) REVERT: E 144 ILE cc_start: 0.8777 (tt) cc_final: 0.8109 (tt) REVERT: E 145 LYS cc_start: 0.9547 (mmtt) cc_final: 0.9260 (mmtt) REVERT: E 151 ASP cc_start: 0.9027 (t0) cc_final: 0.8557 (t70) REVERT: E 152 GLU cc_start: 0.9122 (tm-30) cc_final: 0.8779 (tm-30) REVERT: E 155 LYS cc_start: 0.9495 (ptpp) cc_final: 0.8974 (pttt) REVERT: E 160 LYS cc_start: 0.9414 (tptp) cc_final: 0.8928 (mmtm) REVERT: E 161 LEU cc_start: 0.9068 (mt) cc_final: 0.8786 (mt) REVERT: E 162 GLU cc_start: 0.9190 (tt0) cc_final: 0.8750 (tm-30) REVERT: E 163 GLU cc_start: 0.9138 (mt-10) cc_final: 0.8746 (mt-10) REVERT: E 203 MET cc_start: 0.9080 (mmp) cc_final: 0.8835 (tpp) REVERT: E 210 ASN cc_start: 0.8585 (m-40) cc_final: 0.8349 (m-40) REVERT: E 420 GLU cc_start: 0.8399 (mt-10) cc_final: 0.8172 (mm-30) REVERT: E 435 LYS cc_start: 0.8313 (ptpt) cc_final: 0.7900 (ptmt) REVERT: E 447 GLU cc_start: 0.9262 (mp0) cc_final: 0.9056 (mp0) REVERT: E 450 MET cc_start: 0.9103 (ptp) cc_final: 0.8886 (ptp) REVERT: E 456 GLU cc_start: 0.9341 (OUTLIER) cc_final: 0.9010 (pp20) REVERT: E 457 GLU cc_start: 0.8696 (mp0) cc_final: 0.8489 (mm-30) REVERT: E 461 GLN cc_start: 0.9220 (mm110) cc_final: 0.8930 (mm-40) REVERT: E 466 GLN cc_start: 0.9273 (tt0) cc_final: 0.8814 (tm-30) REVERT: E 472 PHE cc_start: 0.8918 (t80) cc_final: 0.8685 (t80) REVERT: E 481 MET cc_start: 0.8848 (mtp) cc_final: 0.8335 (mtp) REVERT: E 485 GLU cc_start: 0.8813 (tt0) cc_final: 0.8428 (tt0) REVERT: E 498 LEU cc_start: 0.9264 (mm) cc_final: 0.8790 (pp) REVERT: E 502 GLN cc_start: 0.9141 (mm-40) cc_final: 0.8666 (mm-40) REVERT: E 520 ASN cc_start: 0.7065 (p0) cc_final: 0.6399 (p0) REVERT: E 522 MET cc_start: 0.8502 (mmt) cc_final: 0.7702 (mmt) REVERT: E 524 GLU cc_start: 0.8897 (pp20) cc_final: 0.8478 (pp20) REVERT: E 526 PHE cc_start: 0.9019 (m-80) cc_final: 0.8389 (m-80) REVERT: E 535 LYS cc_start: 0.9213 (tttt) cc_final: 0.8784 (mttt) REVERT: E 537 GLN cc_start: 0.8754 (mt0) cc_final: 0.8250 (mt0) REVERT: E 538 ILE cc_start: 0.9620 (mm) cc_final: 0.9412 (tp) REVERT: E 546 ARG cc_start: 0.8699 (ttm170) cc_final: 0.8415 (ttm110) REVERT: E 547 MET cc_start: 0.9098 (tmm) cc_final: 0.8884 (tmm) REVERT: E 548 ILE cc_start: 0.9235 (mt) cc_final: 0.8902 (mm) REVERT: E 550 LYS cc_start: 0.8777 (pttt) cc_final: 0.8310 (pttt) REVERT: E 552 ASP cc_start: 0.7573 (m-30) cc_final: 0.6893 (m-30) REVERT: E 554 VAL cc_start: 0.9081 (t) cc_final: 0.8756 (p) REVERT: G 36 ARG cc_start: 0.8673 (ttt-90) cc_final: 0.8457 (ptm-80) REVERT: G 44 MET cc_start: 0.8236 (mmm) cc_final: 0.7625 (mmm) REVERT: G 46 LYS cc_start: 0.7862 (tttp) cc_final: 0.7581 (tptp) REVERT: G 57 LEU cc_start: 0.8381 (mt) cc_final: 0.7831 (mm) REVERT: G 67 GLU cc_start: 0.8554 (tp30) cc_final: 0.8157 (tp30) REVERT: G 72 HIS cc_start: 0.8128 (t-90) cc_final: 0.7516 (t-90) REVERT: G 78 MET cc_start: 0.9136 (mtm) cc_final: 0.8819 (ptp) REVERT: G 98 ILE cc_start: 0.9442 (mt) cc_final: 0.8675 (tp) REVERT: G 99 LEU cc_start: 0.8898 (tp) cc_final: 0.8609 (tp) REVERT: G 102 GLU cc_start: 0.9010 (mm-30) cc_final: 0.8416 (mm-30) REVERT: G 107 CYS cc_start: 0.9053 (p) cc_final: 0.8848 (p) REVERT: G 111 LEU cc_start: 0.9382 (tt) cc_final: 0.9171 (mp) REVERT: G 112 ILE cc_start: 0.9096 (tp) cc_final: 0.8485 (tp) REVERT: G 117 HIS cc_start: 0.8639 (t-90) cc_final: 0.8387 (t-90) REVERT: G 122 ILE cc_start: 0.8783 (pt) cc_final: 0.8206 (tp) REVERT: G 123 GLN cc_start: 0.9215 (mt0) cc_final: 0.8900 (mm-40) REVERT: G 125 LEU cc_start: 0.8727 (mt) cc_final: 0.8526 (mt) REVERT: G 134 GLU cc_start: 0.9212 (mt-10) cc_final: 0.8854 (mt-10) REVERT: G 137 LYS cc_start: 0.9303 (tptp) cc_final: 0.9026 (tptp) REVERT: G 398 ASP cc_start: 0.8836 (t0) cc_final: 0.8110 (m-30) REVERT: G 400 MET cc_start: 0.9060 (mtm) cc_final: 0.8478 (tpp) REVERT: G 420 GLU cc_start: 0.8933 (mp0) cc_final: 0.8691 (mp0) REVERT: G 421 MET cc_start: 0.9532 (tpt) cc_final: 0.7589 (tpt) REVERT: G 426 LYS cc_start: 0.9006 (tppt) cc_final: 0.8475 (tptp) REVERT: G 432 LYS cc_start: 0.9223 (mtmm) cc_final: 0.8886 (mttt) REVERT: G 439 GLN cc_start: 0.9156 (pt0) cc_final: 0.8645 (tm-30) REVERT: G 447 ASP cc_start: 0.9029 (t70) cc_final: 0.8191 (t70) REVERT: G 449 MET cc_start: 0.9088 (mmp) cc_final: 0.8772 (mmm) REVERT: G 454 ARG cc_start: 0.9192 (ttm110) cc_final: 0.8907 (mtm110) REVERT: G 458 GLN cc_start: 0.9308 (tp-100) cc_final: 0.9001 (tp-100) REVERT: G 459 ASN cc_start: 0.9048 (m-40) cc_final: 0.8739 (m-40) REVERT: G 470 GLN cc_start: 0.9142 (mt0) cc_final: 0.8806 (mt0) REVERT: G 472 ARG cc_start: 0.9033 (tpt170) cc_final: 0.7879 (tpt170) REVERT: G 475 HIS cc_start: 0.8202 (m-70) cc_final: 0.7857 (m-70) REVERT: G 488 LYS cc_start: 0.8713 (mttt) cc_final: 0.8485 (tttt) REVERT: G 494 MET cc_start: 0.8390 (mmp) cc_final: 0.7797 (mmp) REVERT: G 497 TYR cc_start: 0.8032 (m-80) cc_final: 0.7738 (m-80) REVERT: G 506 LYS cc_start: 0.9664 (mmmt) cc_final: 0.9392 (mttt) REVERT: G 507 GLN cc_start: 0.9089 (pt0) cc_final: 0.8816 (pt0) REVERT: G 508 GLN cc_start: 0.8956 (mm-40) cc_final: 0.8738 (mm-40) REVERT: G 511 LYS cc_start: 0.9428 (pttp) cc_final: 0.9098 (ptpp) REVERT: G 516 SER cc_start: 0.8996 (t) cc_final: 0.8591 (p) REVERT: G 526 ILE cc_start: 0.8721 (mp) cc_final: 0.8201 (mm) REVERT: H 23 LYS cc_start: 0.8389 (ptmt) cc_final: 0.7757 (tttt) REVERT: H 34 VAL cc_start: 0.9147 (t) cc_final: 0.8576 (t) REVERT: H 37 GLN cc_start: 0.9041 (tm-30) cc_final: 0.7479 (tm-30) REVERT: H 38 GLU cc_start: 0.9071 (mm-30) cc_final: 0.8369 (mm-30) REVERT: H 40 LEU cc_start: 0.9111 (mp) cc_final: 0.8889 (mp) REVERT: H 41 LYS cc_start: 0.9105 (tmtt) cc_final: 0.8582 (tptt) REVERT: H 49 SER cc_start: 0.7812 (m) cc_final: 0.7140 (p) REVERT: H 107 GLU cc_start: 0.8754 (tp30) cc_final: 0.7823 (tp30) REVERT: H 108 LEU cc_start: 0.9468 (mt) cc_final: 0.9103 (mt) REVERT: H 109 MET cc_start: 0.9265 (mmm) cc_final: 0.8763 (mmm) REVERT: H 110 LYS cc_start: 0.8881 (mtpp) cc_final: 0.8366 (mtpp) REVERT: H 113 LYS cc_start: 0.9124 (tttt) cc_final: 0.8563 (ttpp) REVERT: H 126 MET cc_start: 0.8983 (mtm) cc_final: 0.8462 (tmm) REVERT: H 130 ARG cc_start: 0.8849 (mtt180) cc_final: 0.8181 (ttm110) REVERT: H 138 GLU cc_start: 0.9234 (pt0) cc_final: 0.8862 (pp20) REVERT: H 355 MET cc_start: 0.8411 (tpt) cc_final: 0.8121 (tpp) REVERT: H 404 LEU cc_start: 0.9345 (tp) cc_final: 0.9064 (pp) REVERT: H 406 ASN cc_start: 0.7977 (m-40) cc_final: 0.6774 (t0) REVERT: H 408 LEU cc_start: 0.8881 (mm) cc_final: 0.8285 (mm) REVERT: H 421 SER cc_start: 0.9185 (m) cc_final: 0.7931 (p) REVERT: H 422 LYS cc_start: 0.9418 (tptm) cc_final: 0.8535 (tppt) REVERT: H 424 LEU cc_start: 0.9540 (mt) cc_final: 0.9265 (mt) REVERT: H 425 ARG cc_start: 0.9317 (mtt-85) cc_final: 0.8673 (mtt-85) REVERT: H 426 ASP cc_start: 0.9294 (m-30) cc_final: 0.8609 (m-30) REVERT: H 436 GLN cc_start: 0.8911 (pp30) cc_final: 0.8593 (pp30) REVERT: H 437 MET cc_start: 0.8135 (ttt) cc_final: 0.7678 (tpp) REVERT: H 442 PHE cc_start: 0.9171 (t80) cc_final: 0.8784 (t80) REVERT: H 444 LYS cc_start: 0.8911 (mmtm) cc_final: 0.8609 (mmtm) REVERT: H 446 LEU cc_start: 0.9229 (mt) cc_final: 0.9026 (mt) REVERT: H 447 GLU cc_start: 0.9114 (pp20) cc_final: 0.8888 (pp20) REVERT: H 451 ARG cc_start: 0.9057 (ttt180) cc_final: 0.8349 (ttp80) REVERT: H 452 GLN cc_start: 0.9162 (mt0) cc_final: 0.8761 (mt0) REVERT: H 455 GLU cc_start: 0.8932 (mt-10) cc_final: 0.8572 (mt-10) REVERT: H 460 ASP cc_start: 0.8421 (t70) cc_final: 0.7118 (t0) REVERT: H 463 GLU cc_start: 0.9126 (tt0) cc_final: 0.8835 (mm-30) REVERT: H 465 LEU cc_start: 0.9333 (mt) cc_final: 0.9033 (mt) REVERT: H 467 LYS cc_start: 0.8930 (mttt) cc_final: 0.8638 (mmmt) REVERT: H 488 ILE cc_start: 0.9009 (pt) cc_final: 0.8634 (mm) REVERT: H 498 GLU cc_start: 0.8731 (mt-10) cc_final: 0.8282 (tp30) REVERT: H 499 PRO cc_start: 0.8625 (Cg_exo) cc_final: 0.7845 (Cg_endo) REVERT: H 504 ILE cc_start: 0.9161 (mt) cc_final: 0.8860 (pt) REVERT: H 508 ASN cc_start: 0.9100 (m-40) cc_final: 0.8856 (m110) REVERT: H 515 ASN cc_start: 0.8717 (m110) cc_final: 0.8445 (t0) REVERT: Q 14 PHE cc_start: 0.7510 (m-80) cc_final: 0.7163 (m-80) REVERT: Q 30 LYS cc_start: 0.9305 (tttt) cc_final: 0.9030 (ptmm) REVERT: Q 38 LEU cc_start: 0.9238 (mt) cc_final: 0.8945 (mt) REVERT: Q 42 CYS cc_start: 0.8164 (p) cc_final: 0.7843 (p) REVERT: Q 71 MET cc_start: 0.8263 (ppp) cc_final: 0.7769 (ppp) REVERT: Q 72 LEU cc_start: 0.9039 (mt) cc_final: 0.8761 (mt) REVERT: Q 74 GLU cc_start: 0.8831 (mt-10) cc_final: 0.8085 (pp20) REVERT: Q 77 ILE cc_start: 0.8256 (mt) cc_final: 0.7814 (mt) REVERT: Q 83 LYS cc_start: 0.9322 (mttm) cc_final: 0.8760 (mmtp) REVERT: Q 87 MET cc_start: 0.9300 (mmp) cc_final: 0.9074 (mmm) REVERT: Q 92 GLN cc_start: 0.8592 (mm110) cc_final: 0.8292 (mm110) REVERT: Q 93 LYS cc_start: 0.9238 (tptt) cc_final: 0.8927 (tmtt) REVERT: Q 96 MET cc_start: 0.8030 (mmp) cc_final: 0.7723 (mmm) REVERT: Q 104 MET cc_start: 0.8713 (tpt) cc_final: 0.8493 (tpt) REVERT: Q 117 LEU cc_start: 0.9590 (mt) cc_final: 0.9143 (mt) REVERT: Q 120 MET cc_start: 0.9013 (mtm) cc_final: 0.8580 (tpp) REVERT: Q 127 ILE cc_start: 0.9199 (mt) cc_final: 0.8979 (tp) REVERT: Q 129 GLN cc_start: 0.8842 (tt0) cc_final: 0.8376 (tt0) REVERT: Q 133 MET cc_start: 0.9103 (mtp) cc_final: 0.8630 (mmp) REVERT: Q 136 LYS cc_start: 0.9304 (mtmm) cc_final: 0.7949 (mtmm) REVERT: Q 140 LYS cc_start: 0.9331 (pttp) cc_final: 0.9031 (pttt) REVERT: Q 164 LYS cc_start: 0.9359 (tttt) cc_final: 0.8975 (ptmt) REVERT: Q 166 VAL cc_start: 0.9525 (p) cc_final: 0.9254 (m) REVERT: Q 171 LYS cc_start: 0.9051 (mmmt) cc_final: 0.8205 (mttm) REVERT: Q 175 GLU cc_start: 0.8859 (pm20) cc_final: 0.8594 (mp0) REVERT: Q 180 GLU cc_start: 0.8992 (tp30) cc_final: 0.8398 (tm-30) REVERT: Q 184 GLU cc_start: 0.9158 (tp30) cc_final: 0.8906 (mm-30) REVERT: Q 190 LEU cc_start: 0.8864 (mt) cc_final: 0.8608 (pp) REVERT: Q 205 ASP cc_start: 0.9327 (m-30) cc_final: 0.8999 (t0) REVERT: Q 224 LYS cc_start: 0.8397 (tttt) cc_final: 0.8092 (tptm) REVERT: Q 228 PHE cc_start: 0.8423 (m-80) cc_final: 0.7618 (m-80) REVERT: Q 299 ILE cc_start: 0.9706 (mt) cc_final: 0.9412 (tp) REVERT: Q 331 ARG cc_start: 0.8992 (mmp80) cc_final: 0.8653 (mmp80) REVERT: Q 334 ARG cc_start: 0.9142 (mmp80) cc_final: 0.8859 (mtt90) REVERT: Q 384 ILE cc_start: 0.9238 (mt) cc_final: 0.8844 (tp) REVERT: Q 402 ASP cc_start: 0.9437 (t70) cc_final: 0.9150 (t0) REVERT: Q 409 LYS cc_start: 0.9358 (pttt) cc_final: 0.9096 (pttt) REVERT: Q 445 LEU cc_start: 0.9162 (mt) cc_final: 0.8793 (mt) REVERT: Q 446 GLN cc_start: 0.9429 (pm20) cc_final: 0.9129 (pm20) REVERT: Q 465 GLU cc_start: 0.9014 (tt0) cc_final: 0.8805 (tt0) REVERT: Q 472 ASN cc_start: 0.9222 (m-40) cc_final: 0.8769 (m-40) REVERT: Q 477 ASN cc_start: 0.9154 (m-40) cc_final: 0.8759 (m-40) REVERT: Q 510 LYS cc_start: 0.7767 (mptt) cc_final: 0.7426 (mmtt) REVERT: Q 513 ARG cc_start: 0.9144 (mmt90) cc_final: 0.8626 (mmt180) REVERT: Q 525 LYS cc_start: 0.8978 (mtpt) cc_final: 0.8383 (mmtm) REVERT: Q 530 VAL cc_start: 0.8966 (t) cc_final: 0.8410 (t) REVERT: Q 533 GLU cc_start: 0.9041 (mm-30) cc_final: 0.8667 (tm-30) REVERT: Z 30 GLN cc_start: 0.8969 (tt0) cc_final: 0.8147 (tp40) REVERT: Z 34 GLU cc_start: 0.8798 (tt0) cc_final: 0.8449 (pt0) REVERT: Z 45 MET cc_start: 0.6964 (ttt) cc_final: 0.6686 (ttt) REVERT: Z 61 VAL cc_start: 0.9260 (t) cc_final: 0.9004 (t) REVERT: Z 78 ARG cc_start: 0.8982 (ttm110) cc_final: 0.8487 (mtm110) REVERT: Z 96 CYS cc_start: 0.9191 (m) cc_final: 0.8788 (m) REVERT: Z 100 GLU cc_start: 0.8448 (tp30) cc_final: 0.7459 (tp30) REVERT: Z 106 HIS cc_start: 0.8827 (t70) cc_final: 0.8240 (t-90) REVERT: Z 110 GLN cc_start: 0.8719 (mt0) cc_final: 0.8155 (mt0) REVERT: Z 113 VAL cc_start: 0.8087 (t) cc_final: 0.7606 (p) REVERT: Z 114 HIS cc_start: 0.8450 (t-90) cc_final: 0.8105 (t70) REVERT: Z 120 ASP cc_start: 0.8762 (m-30) cc_final: 0.8546 (m-30) REVERT: Z 124 ILE cc_start: 0.9546 (mt) cc_final: 0.9039 (tp) REVERT: Z 128 GLU cc_start: 0.8944 (mm-30) cc_final: 0.8437 (mm-30) REVERT: Z 130 MET cc_start: 0.9179 (mmp) cc_final: 0.8818 (tmm) REVERT: Z 132 PHE cc_start: 0.9305 (t80) cc_final: 0.8963 (t80) REVERT: Z 134 ASP cc_start: 0.9150 (m-30) cc_final: 0.8844 (m-30) REVERT: Z 152 GLN cc_start: 0.8979 (mt0) cc_final: 0.8697 (mt0) REVERT: Z 155 ARG cc_start: 0.8975 (ttp-110) cc_final: 0.8374 (ptp-170) REVERT: Z 158 LEU cc_start: 0.9322 (mt) cc_final: 0.9055 (mt) REVERT: Z 206 ASP cc_start: 0.7966 (m-30) cc_final: 0.7617 (m-30) REVERT: Z 217 HIS cc_start: 0.6362 (t-90) cc_final: 0.5793 (t-90) REVERT: Z 224 MET cc_start: 0.8211 (ppp) cc_final: 0.7838 (ppp) REVERT: Z 297 ASN cc_start: 0.8254 (t0) cc_final: 0.7978 (t0) REVERT: Z 325 MET cc_start: 0.7846 (mmp) cc_final: 0.7545 (mmp) REVERT: Z 328 LEU cc_start: 0.9359 (mt) cc_final: 0.8905 (pp) REVERT: Z 400 ARG cc_start: 0.8834 (ttt180) cc_final: 0.8224 (ttt180) REVERT: Z 404 ASN cc_start: 0.8932 (m-40) cc_final: 0.8506 (m-40) REVERT: Z 418 PHE cc_start: 0.8936 (t80) cc_final: 0.8535 (t80) REVERT: Z 431 MET cc_start: 0.7198 (mmt) cc_final: 0.6813 (ptt) REVERT: Z 439 LYS cc_start: 0.9163 (mtpp) cc_final: 0.8898 (tptp) REVERT: Z 442 THR cc_start: 0.8215 (p) cc_final: 0.7948 (p) REVERT: Z 445 GLU cc_start: 0.9182 (tt0) cc_final: 0.8756 (tm-30) REVERT: Z 449 GLU cc_start: 0.9051 (mm-30) cc_final: 0.8292 (tp30) REVERT: Z 456 LYS cc_start: 0.9385 (mttt) cc_final: 0.8919 (mtmm) REVERT: Z 458 LEU cc_start: 0.8609 (mt) cc_final: 0.8367 (mm) REVERT: Z 460 LYS cc_start: 0.9483 (tttt) cc_final: 0.9225 (tttt) REVERT: Z 465 ASP cc_start: 0.8318 (t0) cc_final: 0.7898 (t0) REVERT: Z 469 VAL cc_start: 0.9513 (p) cc_final: 0.9215 (m) REVERT: Z 472 MET cc_start: 0.9246 (mtm) cc_final: 0.8676 (mtm) REVERT: Z 475 ASP cc_start: 0.8954 (m-30) cc_final: 0.8535 (t70) REVERT: Z 476 GLU cc_start: 0.8856 (tt0) cc_final: 0.8604 (mm-30) REVERT: Z 479 ASP cc_start: 0.9363 (m-30) cc_final: 0.8740 (m-30) REVERT: Z 493 LEU cc_start: 0.8823 (mt) cc_final: 0.8539 (pp) REVERT: Z 514 ARG cc_start: 0.9188 (ttp-170) cc_final: 0.8675 (ptm-80) REVERT: a 19 LYS cc_start: 0.8316 (tmmt) cc_final: 0.7970 (pttm) REVERT: a 33 THR cc_start: 0.9102 (p) cc_final: 0.8678 (t) REVERT: a 34 MET cc_start: 0.8602 (mtp) cc_final: 0.7979 (mtp) REVERT: a 41 LYS cc_start: 0.8887 (pttt) cc_final: 0.8605 (ptpp) REVERT: a 47 VAL cc_start: 0.9176 (t) cc_final: 0.8781 (p) REVERT: a 50 ASP cc_start: 0.7427 (p0) cc_final: 0.5872 (p0) REVERT: a 81 LYS cc_start: 0.9221 (mttt) cc_final: 0.8802 (mmtt) REVERT: a 89 GLN cc_start: 0.8995 (mt0) cc_final: 0.8606 (mt0) REVERT: a 104 ILE cc_start: 0.9283 (mt) cc_final: 0.9076 (mt) REVERT: a 110 LYS cc_start: 0.9199 (pptt) cc_final: 0.8781 (pttm) REVERT: a 121 HIS cc_start: 0.8720 (t-90) cc_final: 0.8335 (t-90) REVERT: a 123 THR cc_start: 0.9375 (m) cc_final: 0.8962 (m) REVERT: a 134 ARG cc_start: 0.9422 (ptp-110) cc_final: 0.9011 (ptp-170) REVERT: a 156 LEU cc_start: 0.9118 (tp) cc_final: 0.8845 (tp) REVERT: a 176 PHE cc_start: 0.8490 (m-80) cc_final: 0.8218 (m-80) REVERT: a 178 ASN cc_start: 0.8829 (p0) cc_final: 0.8525 (p0) REVERT: a 198 TYR cc_start: 0.7535 (m-80) cc_final: 0.7308 (m-80) REVERT: a 204 ASN cc_start: 0.7997 (t0) cc_final: 0.7695 (t0) REVERT: a 316 MET cc_start: 0.6012 (ptm) cc_final: 0.5807 (mtp) REVERT: a 397 GLU cc_start: 0.8873 (mp0) cc_final: 0.8500 (mp0) REVERT: a 398 MET cc_start: 0.8881 (mtm) cc_final: 0.8599 (mtm) REVERT: a 400 ARG cc_start: 0.9068 (ptt90) cc_final: 0.8841 (ttp80) REVERT: a 411 ARG cc_start: 0.9431 (mmt180) cc_final: 0.9082 (mmp80) REVERT: a 413 LEU cc_start: 0.9182 (mt) cc_final: 0.8831 (pp) REVERT: a 431 ILE cc_start: 0.9301 (mm) cc_final: 0.9033 (tp) REVERT: a 443 ARG cc_start: 0.8937 (ttm-80) cc_final: 0.8209 (ttt180) REVERT: a 458 ILE cc_start: 0.9651 (mm) cc_final: 0.9439 (mp) REVERT: a 460 LYS cc_start: 0.9460 (tttt) cc_final: 0.9177 (mttp) REVERT: a 461 THR cc_start: 0.9274 (m) cc_final: 0.9048 (p) REVERT: a 468 LYS cc_start: 0.8207 (mmtt) cc_final: 0.7989 (mptt) REVERT: a 472 GLU cc_start: 0.8835 (tt0) cc_final: 0.8571 (tt0) REVERT: a 474 VAL cc_start: 0.9307 (t) cc_final: 0.9090 (t) REVERT: a 476 LYS cc_start: 0.9076 (mttt) cc_final: 0.8648 (pttp) REVERT: a 477 LEU cc_start: 0.9196 (tp) cc_final: 0.8914 (pp) REVERT: a 478 ARG cc_start: 0.8839 (ttt-90) cc_final: 0.8277 (ttm-80) REVERT: a 481 HIS cc_start: 0.8661 (m-70) cc_final: 0.8436 (m-70) REVERT: a 486 MET cc_start: 0.9247 (tpp) cc_final: 0.8452 (tpp) REVERT: a 498 ARG cc_start: 0.8945 (pmt170) cc_final: 0.8743 (pmt170) REVERT: a 508 LYS cc_start: 0.9012 (mttt) cc_final: 0.8307 (mmtm) REVERT: a 509 ILE cc_start: 0.9196 (mp) cc_final: 0.8819 (mp) REVERT: a 512 GLU cc_start: 0.8412 (mm-30) cc_final: 0.8176 (mm-30) REVERT: a 526 LYS cc_start: 0.9158 (mmtm) cc_final: 0.8902 (mmtm) REVERT: a 529 LYS cc_start: 0.9418 (mttt) cc_final: 0.8829 (ptpp) REVERT: a 532 LEU cc_start: 0.9048 (tt) cc_final: 0.8553 (tt) REVERT: a 533 GLU cc_start: 0.9232 (mm-30) cc_final: 0.8863 (mm-30) REVERT: a 539 LEU cc_start: 0.9199 (mt) cc_final: 0.8859 (mt) REVERT: a 540 ARG cc_start: 0.8299 (mtp85) cc_final: 0.7697 (mtp85) REVERT: b 42 MET cc_start: 0.7624 (mmm) cc_final: 0.6323 (mmm) REVERT: b 46 LEU cc_start: 0.8898 (mp) cc_final: 0.8614 (mm) REVERT: b 75 LYS cc_start: 0.9524 (mttt) cc_final: 0.9170 (mttm) REVERT: b 77 LEU cc_start: 0.9387 (tp) cc_final: 0.9085 (tp) REVERT: b 97 VAL cc_start: 0.9376 (t) cc_final: 0.8905 (m) REVERT: b 98 LEU cc_start: 0.8965 (tp) cc_final: 0.8589 (tp) REVERT: b 101 GLU cc_start: 0.8860 (mm-30) cc_final: 0.7407 (mm-30) REVERT: b 102 LEU cc_start: 0.9490 (mt) cc_final: 0.9186 (mt) REVERT: b 104 ARG cc_start: 0.9252 (mtt-85) cc_final: 0.8809 (mtt-85) REVERT: b 105 GLU cc_start: 0.8676 (mm-30) cc_final: 0.8411 (mm-30) REVERT: b 109 LEU cc_start: 0.9193 (mt) cc_final: 0.8932 (mt) REVERT: b 122 GLU cc_start: 0.9341 (mt-10) cc_final: 0.8952 (mt-10) REVERT: b 173 PHE cc_start: 0.7144 (m-10) cc_final: 0.6787 (m-10) REVERT: b 347 MET cc_start: 0.7614 (mmp) cc_final: 0.6972 (mmm) REVERT: b 399 ARG cc_start: 0.8617 (ttm170) cc_final: 0.8228 (ttm170) REVERT: b 408 GLU cc_start: 0.8916 (mp0) cc_final: 0.8605 (mp0) REVERT: b 418 GLU cc_start: 0.9003 (tp30) cc_final: 0.8726 (tp30) REVERT: b 433 PHE cc_start: 0.8836 (t80) cc_final: 0.8520 (t80) REVERT: b 437 LEU cc_start: 0.9519 (mt) cc_final: 0.9197 (mt) REVERT: b 438 ARG cc_start: 0.9440 (mtm110) cc_final: 0.9061 (ttm110) REVERT: b 440 LEU cc_start: 0.9259 (mt) cc_final: 0.8862 (tp) REVERT: b 489 GLU cc_start: 0.8965 (mp0) cc_final: 0.8693 (mp0) REVERT: b 494 LYS cc_start: 0.9539 (mmtt) cc_final: 0.9203 (mmtt) REVERT: b 495 ARG cc_start: 0.9150 (ttt90) cc_final: 0.8595 (ttt90) REVERT: d 19 GLU cc_start: 0.8925 (mt-10) cc_final: 0.8469 (mp0) REVERT: d 35 ILE cc_start: 0.9170 (mm) cc_final: 0.8820 (tp) REVERT: d 39 LEU cc_start: 0.8447 (tp) cc_final: 0.8071 (tp) REVERT: d 54 GLU cc_start: 0.8415 (tt0) cc_final: 0.8125 (mp0) REVERT: d 63 THR cc_start: 0.9428 (m) cc_final: 0.8721 (m) REVERT: d 66 LYS cc_start: 0.8961 (pttm) cc_final: 0.8742 (pptt) REVERT: d 68 MET cc_start: 0.7367 (ptm) cc_final: 0.7082 (ptm) REVERT: d 71 LEU cc_start: 0.8226 (mt) cc_final: 0.7894 (mt) REVERT: d 76 ARG cc_start: 0.8997 (mmt180) cc_final: 0.8450 (mpt-90) REVERT: d 80 GLU cc_start: 0.9016 (mt-10) cc_final: 0.8653 (pt0) REVERT: d 99 LEU cc_start: 0.9094 (mt) cc_final: 0.8752 (mt) REVERT: d 103 LEU cc_start: 0.9521 (mm) cc_final: 0.9243 (mt) REVERT: d 108 GLU cc_start: 0.9099 (tt0) cc_final: 0.8672 (tt0) REVERT: d 111 LEU cc_start: 0.9354 (mt) cc_final: 0.9141 (mt) REVERT: d 116 HIS cc_start: 0.8625 (t-90) cc_final: 0.8045 (t-90) REVERT: d 119 ILE cc_start: 0.9348 (mt) cc_final: 0.9098 (mt) REVERT: d 182 SER cc_start: 0.7881 (t) cc_final: 0.7375 (p) REVERT: d 319 GLU cc_start: 0.9017 (mp0) cc_final: 0.8575 (pm20) REVERT: d 395 HIS cc_start: 0.9158 (t-90) cc_final: 0.8891 (t-90) REVERT: d 427 LYS cc_start: 0.9314 (pttt) cc_final: 0.9023 (pttt) REVERT: d 436 GLN cc_start: 0.9252 (mp10) cc_final: 0.8916 (mp10) REVERT: d 443 PHE cc_start: 0.9008 (t80) cc_final: 0.8303 (t80) REVERT: d 447 LEU cc_start: 0.9138 (mt) cc_final: 0.8582 (mt) REVERT: d 469 LEU cc_start: 0.9311 (mt) cc_final: 0.9048 (mt) REVERT: d 472 LYS cc_start: 0.8648 (pttp) cc_final: 0.8303 (pttp) REVERT: d 516 LYS cc_start: 0.9110 (tttt) cc_final: 0.8698 (pttm) REVERT: e 48 LYS cc_start: 0.9331 (mmtp) cc_final: 0.9105 (mmmm) REVERT: e 68 ARG cc_start: 0.8285 (mmp80) cc_final: 0.7506 (mmp80) REVERT: e 94 MET cc_start: 0.9203 (tmm) cc_final: 0.8797 (tmm) REVERT: e 103 LEU cc_start: 0.9421 (mt) cc_final: 0.9145 (mt) REVERT: e 107 LEU cc_start: 0.9535 (tp) cc_final: 0.9273 (mt) REVERT: e 135 GLU cc_start: 0.9159 (pm20) cc_final: 0.8824 (pm20) REVERT: e 145 LYS cc_start: 0.9376 (tttt) cc_final: 0.9150 (tttp) REVERT: e 152 GLU cc_start: 0.9046 (tp30) cc_final: 0.8624 (tm-30) REVERT: e 155 LYS cc_start: 0.9598 (mppt) cc_final: 0.9375 (mmtp) REVERT: e 160 LYS cc_start: 0.9182 (tptt) cc_final: 0.8978 (tppt) REVERT: e 162 GLU cc_start: 0.9021 (tt0) cc_final: 0.8373 (tp30) REVERT: e 166 ASP cc_start: 0.9186 (t0) cc_final: 0.8918 (t0) REVERT: e 179 PHE cc_start: 0.9343 (m-80) cc_final: 0.9060 (m-80) REVERT: e 198 ASP cc_start: 0.8767 (t70) cc_final: 0.8230 (p0) REVERT: e 200 PHE cc_start: 0.9054 (m-80) cc_final: 0.8533 (m-80) REVERT: e 236 ASP cc_start: 0.8481 (t0) cc_final: 0.8180 (t0) REVERT: e 383 GLN cc_start: 0.6721 (tp40) cc_final: 0.6368 (pm20) REVERT: e 438 ARG cc_start: 0.8524 (mtm180) cc_final: 0.8244 (mtm-85) REVERT: e 441 TYR cc_start: 0.8130 (m-80) cc_final: 0.7765 (m-10) REVERT: e 462 ARG cc_start: 0.7944 (mtt180) cc_final: 0.7247 (mmt90) REVERT: e 469 PHE cc_start: 0.8978 (m-80) cc_final: 0.8522 (m-80) REVERT: e 472 PHE cc_start: 0.8847 (t80) cc_final: 0.8359 (t80) REVERT: e 476 LEU cc_start: 0.9015 (mt) cc_final: 0.8694 (mt) REVERT: e 481 MET cc_start: 0.9212 (ttt) cc_final: 0.8794 (ttt) REVERT: e 486 ASN cc_start: 0.8853 (p0) cc_final: 0.8550 (t0) REVERT: e 519 SER cc_start: 0.6932 (p) cc_final: 0.6689 (p) REVERT: e 531 PHE cc_start: 0.8666 (t80) cc_final: 0.8283 (t80) REVERT: e 536 GLN cc_start: 0.9517 (tp40) cc_final: 0.9277 (tp-100) REVERT: e 551 ILE cc_start: 0.8963 (mt) cc_final: 0.8687 (mm) REVERT: g 42 LYS cc_start: 0.9124 (mmmt) cc_final: 0.8731 (mmmt) REVERT: g 52 MET cc_start: 0.9270 (mmp) cc_final: 0.9038 (mpp) REVERT: g 57 LEU cc_start: 0.8128 (mt) cc_final: 0.7710 (mm) REVERT: g 62 HIS cc_start: 0.9166 (p-80) cc_final: 0.8847 (p-80) REVERT: g 65 LEU cc_start: 0.9257 (mt) cc_final: 0.8964 (mt) REVERT: g 67 GLU cc_start: 0.8975 (mt-10) cc_final: 0.8451 (mt-10) REVERT: g 76 LYS cc_start: 0.9382 (mttt) cc_final: 0.8956 (mmtm) REVERT: g 79 LEU cc_start: 0.9408 (mt) cc_final: 0.9123 (mt) REVERT: g 80 GLU cc_start: 0.9023 (mm-30) cc_final: 0.8630 (mm-30) REVERT: g 94 THR cc_start: 0.9216 (p) cc_final: 0.8980 (p) REVERT: g 106 GLN cc_start: 0.8651 (mm-40) cc_final: 0.8361 (mm-40) REVERT: g 111 LEU cc_start: 0.9366 (tp) cc_final: 0.9156 (tp) REVERT: g 114 LYS cc_start: 0.8362 (tptp) cc_final: 0.8045 (tptt) REVERT: g 115 ASN cc_start: 0.8454 (p0) cc_final: 0.8182 (p0) REVERT: g 116 ILE cc_start: 0.8735 (mm) cc_final: 0.7967 (mm) REVERT: g 117 HIS cc_start: 0.8962 (t-90) cc_final: 0.8415 (t-90) REVERT: g 121 ILE cc_start: 0.9473 (mt) cc_final: 0.9184 (tp) REVERT: g 126 LYS cc_start: 0.9432 (mttt) cc_final: 0.9195 (pttm) REVERT: g 127 LYS cc_start: 0.9299 (tppt) cc_final: 0.8922 (tppt) REVERT: g 133 LEU cc_start: 0.9543 (mt) cc_final: 0.9332 (mt) REVERT: g 134 GLU cc_start: 0.9164 (tt0) cc_final: 0.8734 (mt-10) REVERT: g 137 LYS cc_start: 0.9692 (tttt) cc_final: 0.9450 (tmmt) REVERT: g 151 MET cc_start: 0.9360 (mtm) cc_final: 0.8918 (mmt) REVERT: g 152 LYS cc_start: 0.9365 (pttm) cc_final: 0.9142 (pttm) REVERT: g 407 MET cc_start: 0.9287 (mtp) cc_final: 0.8660 (mtp) REVERT: g 409 SER cc_start: 0.8774 (m) cc_final: 0.8389 (p) REVERT: g 420 GLU cc_start: 0.9227 (mp0) cc_final: 0.9018 (mp0) REVERT: g 421 MET cc_start: 0.8936 (mmm) cc_final: 0.8224 (tpp) REVERT: g 449 MET cc_start: 0.9174 (mmt) cc_final: 0.8877 (mmm) REVERT: g 452 ILE cc_start: 0.8685 (mm) cc_final: 0.8467 (mm) REVERT: g 454 ARG cc_start: 0.9140 (mtm110) cc_final: 0.8745 (mtm110) REVERT: g 456 LEU cc_start: 0.9049 (mm) cc_final: 0.8754 (mm) REVERT: g 458 GLN cc_start: 0.8620 (mt0) cc_final: 0.8138 (mt0) REVERT: g 459 ASN cc_start: 0.8420 (m-40) cc_final: 0.8143 (m-40) REVERT: g 467 LEU cc_start: 0.8868 (mm) cc_final: 0.8569 (mm) REVERT: g 470 GLN cc_start: 0.9449 (mm110) cc_final: 0.9233 (mm-40) REVERT: g 472 ARG cc_start: 0.9167 (ttm110) cc_final: 0.8642 (tpt170) REVERT: g 475 HIS cc_start: 0.8260 (m90) cc_final: 0.7955 (m90) REVERT: g 488 LYS cc_start: 0.8837 (mmpt) cc_final: 0.8590 (mmmt) REVERT: g 501 GLU cc_start: 0.8993 (mt-10) cc_final: 0.8666 (mp0) REVERT: g 506 LYS cc_start: 0.9437 (mmtt) cc_final: 0.8836 (mmmm) REVERT: g 507 GLN cc_start: 0.9382 (pt0) cc_final: 0.8858 (pp30) REVERT: g 512 THR cc_start: 0.9130 (m) cc_final: 0.8900 (p) REVERT: g 520 LEU cc_start: 0.9233 (mp) cc_final: 0.8999 (tt) REVERT: g 522 ARG cc_start: 0.8561 (ttm110) cc_final: 0.7966 (ttm110) REVERT: h 41 LYS cc_start: 0.9458 (ttpt) cc_final: 0.9250 (ttpp) REVERT: h 58 GLN cc_start: 0.8934 (pm20) cc_final: 0.7612 (pp30) REVERT: h 103 ILE cc_start: 0.9579 (mm) cc_final: 0.9321 (mt) REVERT: h 107 GLU cc_start: 0.8758 (tp30) cc_final: 0.7500 (tp30) REVERT: h 110 LYS cc_start: 0.9368 (mttt) cc_final: 0.8682 (mttt) REVERT: h 131 LYS cc_start: 0.9231 (tttp) cc_final: 0.8965 (tttp) REVERT: h 138 GLU cc_start: 0.9192 (mt-10) cc_final: 0.8903 (mt-10) REVERT: h 142 GLU cc_start: 0.8772 (tm-30) cc_final: 0.8321 (tm-30) REVERT: h 184 ASP cc_start: 0.8106 (m-30) cc_final: 0.7851 (m-30) REVERT: h 321 ASP cc_start: 0.7850 (m-30) cc_final: 0.7317 (t70) REVERT: h 323 MET cc_start: 0.3562 (mmt) cc_final: 0.3140 (mmt) REVERT: h 355 MET cc_start: 0.7991 (mmp) cc_final: 0.6540 (tpt) REVERT: h 402 ARG cc_start: 0.8814 (tpt170) cc_final: 0.8549 (tpt170) REVERT: h 406 ASN cc_start: 0.8544 (m-40) cc_final: 0.7958 (m-40) REVERT: h 417 GLU cc_start: 0.9341 (mp0) cc_final: 0.8914 (mp0) REVERT: h 419 GLU cc_start: 0.9035 (tt0) cc_final: 0.8655 (tt0) REVERT: h 424 LEU cc_start: 0.9439 (mt) cc_final: 0.9174 (mt) REVERT: h 426 ASP cc_start: 0.9335 (m-30) cc_final: 0.9128 (m-30) REVERT: h 434 LYS cc_start: 0.9132 (mmtp) cc_final: 0.7655 (mmtm) REVERT: h 453 LEU cc_start: 0.8655 (mm) cc_final: 0.8347 (mm) REVERT: h 460 ASP cc_start: 0.7555 (t0) cc_final: 0.7219 (t0) REVERT: h 472 HIS cc_start: 0.8053 (t70) cc_final: 0.7484 (t-90) REVERT: h 484 GLU cc_start: 0.9280 (mm-30) cc_final: 0.9060 (mp0) REVERT: h 492 PHE cc_start: 0.9111 (t80) cc_final: 0.8830 (t80) REVERT: h 503 LYS cc_start: 0.9363 (tppt) cc_final: 0.8589 (tppt) REVERT: h 509 SER cc_start: 0.9249 (m) cc_final: 0.8911 (p) REVERT: q 30 LYS cc_start: 0.8986 (mttt) cc_final: 0.8505 (mttt) REVERT: q 37 GLU cc_start: 0.8912 (pp20) cc_final: 0.8533 (pp20) REVERT: q 38 LEU cc_start: 0.8373 (mt) cc_final: 0.7720 (mt) REVERT: q 42 CYS cc_start: 0.8646 (p) cc_final: 0.6809 (p) REVERT: q 46 MET cc_start: 0.6544 (ttp) cc_final: 0.5919 (ttp) REVERT: q 56 VAL cc_start: 0.8815 (t) cc_final: 0.8525 (p) REVERT: q 71 MET cc_start: 0.8833 (tmm) cc_final: 0.8224 (tmm) REVERT: q 72 LEU cc_start: 0.9174 (mt) cc_final: 0.8635 (mt) REVERT: q 83 LYS cc_start: 0.9475 (mttt) cc_final: 0.9164 (mttp) REVERT: q 87 MET cc_start: 0.9129 (mpp) cc_final: 0.8830 (mmt) REVERT: q 93 LYS cc_start: 0.9058 (tmtt) cc_final: 0.8671 (pttp) REVERT: q 96 MET cc_start: 0.8979 (mmm) cc_final: 0.8436 (mmm) REVERT: q 102 LEU cc_start: 0.9290 (mt) cc_final: 0.8642 (mm) REVERT: q 104 MET cc_start: 0.8999 (tpt) cc_final: 0.8683 (tmm) REVERT: q 105 ILE cc_start: 0.9356 (mt) cc_final: 0.8610 (mt) REVERT: q 109 GLU cc_start: 0.8755 (mm-30) cc_final: 0.8367 (mm-30) REVERT: q 120 MET cc_start: 0.8409 (mtm) cc_final: 0.8159 (mtm) REVERT: q 122 LEU cc_start: 0.8018 (tp) cc_final: 0.7511 (tp) REVERT: q 123 SER cc_start: 0.8464 (t) cc_final: 0.7976 (p) REVERT: q 131 TYR cc_start: 0.8327 (m-10) cc_final: 0.8004 (m-10) REVERT: q 132 ASN cc_start: 0.9165 (m-40) cc_final: 0.8714 (m-40) REVERT: q 133 MET cc_start: 0.8995 (mmp) cc_final: 0.8579 (mmp) REVERT: q 136 LYS cc_start: 0.9265 (mttt) cc_final: 0.8887 (mmmt) REVERT: q 142 LEU cc_start: 0.9487 (mt) cc_final: 0.9206 (pp) REVERT: q 143 ASP cc_start: 0.9130 (m-30) cc_final: 0.8924 (m-30) REVERT: q 162 MET cc_start: 0.9041 (tpp) cc_final: 0.8353 (tpp) REVERT: q 164 LYS cc_start: 0.8965 (tttp) cc_final: 0.8608 (tttp) REVERT: q 167 ILE cc_start: 0.9230 (mm) cc_final: 0.9024 (mm) REVERT: q 213 MET cc_start: 0.6994 (tpp) cc_final: 0.6779 (tpp) REVERT: q 228 PHE cc_start: 0.8383 (m-80) cc_final: 0.3743 (m-80) REVERT: q 311 HIS cc_start: 0.8633 (m-70) cc_final: 0.8424 (m90) REVERT: q 328 GLU cc_start: 0.8573 (mt-10) cc_final: 0.8100 (tp30) REVERT: q 385 ILE cc_start: 0.8813 (mt) cc_final: 0.8477 (tp) REVERT: q 395 ASP cc_start: 0.9148 (m-30) cc_final: 0.8824 (m-30) REVERT: q 427 GLU cc_start: 0.8995 (mp0) cc_final: 0.8709 (mp0) REVERT: q 428 ILE cc_start: 0.8692 (mt) cc_final: 0.8321 (tt) REVERT: q 430 LEU cc_start: 0.9178 (mt) cc_final: 0.8773 (mt) REVERT: q 452 PHE cc_start: 0.8954 (t80) cc_final: 0.8141 (t80) REVERT: q 456 PHE cc_start: 0.9548 (m-80) cc_final: 0.9012 (m-80) REVERT: q 470 ASP cc_start: 0.8233 (t0) cc_final: 0.7373 (t0) REVERT: q 472 ASN cc_start: 0.8815 (m-40) cc_final: 0.8034 (t0) REVERT: q 474 VAL cc_start: 0.9281 (t) cc_final: 0.8465 (t) REVERT: q 477 ASN cc_start: 0.9272 (m-40) cc_final: 0.8933 (m-40) REVERT: q 499 VAL cc_start: 0.8655 (p) cc_final: 0.8436 (m) REVERT: q 513 ARG cc_start: 0.8923 (mtm110) cc_final: 0.8662 (mtm110) REVERT: q 514 GLU cc_start: 0.8998 (mm-30) cc_final: 0.8413 (mp0) REVERT: q 521 LEU cc_start: 0.9160 (tp) cc_final: 0.8950 (tp) REVERT: q 526 PHE cc_start: 0.9131 (t80) cc_final: 0.8782 (t80) REVERT: z 19 LEU cc_start: 0.9271 (mt) cc_final: 0.9028 (tp) REVERT: z 30 GLN cc_start: 0.8486 (tt0) cc_final: 0.7936 (tp40) REVERT: z 40 LYS cc_start: 0.8952 (mmmt) cc_final: 0.8480 (mppt) REVERT: z 55 LEU cc_start: 0.8713 (mp) cc_final: 0.8482 (mp) REVERT: z 96 CYS cc_start: 0.9295 (t) cc_final: 0.9094 (t) REVERT: z 100 GLU cc_start: 0.8603 (tp30) cc_final: 0.8151 (tp30) REVERT: z 103 ARG cc_start: 0.9250 (tmt170) cc_final: 0.8648 (ttp80) REVERT: z 111 GLU cc_start: 0.8326 (tp30) cc_final: 0.8053 (tp30) REVERT: z 114 HIS cc_start: 0.8279 (t-90) cc_final: 0.7829 (t-90) REVERT: z 117 ILE cc_start: 0.9256 (mm) cc_final: 0.7975 (mm) REVERT: z 118 ILE cc_start: 0.9085 (mt) cc_final: 0.8167 (mm) REVERT: z 122 PHE cc_start: 0.8868 (m-10) cc_final: 0.8282 (m-10) REVERT: z 124 ILE cc_start: 0.9464 (mm) cc_final: 0.9162 (mm) REVERT: z 126 ARG cc_start: 0.9271 (ttp80) cc_final: 0.8825 (ttp80) REVERT: z 128 GLU cc_start: 0.9227 (mm-30) cc_final: 0.8560 (mm-30) REVERT: z 130 MET cc_start: 0.9570 (mmp) cc_final: 0.9309 (tpp) REVERT: z 131 LYS cc_start: 0.9280 (mttt) cc_final: 0.9068 (ttpp) REVERT: z 147 ARG cc_start: 0.8909 (ppt170) cc_final: 0.8590 (ttp80) REVERT: z 149 PHE cc_start: 0.8826 (m-80) cc_final: 0.8532 (m-80) REVERT: z 158 LEU cc_start: 0.9188 (tp) cc_final: 0.8963 (tp) REVERT: z 161 LYS cc_start: 0.8287 (mmtt) cc_final: 0.7900 (mmtt) REVERT: z 170 LEU cc_start: 0.9484 (mt) cc_final: 0.9259 (mt) REVERT: z 192 HIS cc_start: 0.8809 (m90) cc_final: 0.8543 (m90) REVERT: z 279 ASP cc_start: 0.8066 (m-30) cc_final: 0.7844 (m-30) REVERT: z 304 MET cc_start: 0.9430 (mpp) cc_final: 0.9219 (mpp) REVERT: z 327 ARG cc_start: 0.9285 (mtt180) cc_final: 0.8772 (mtt180) REVERT: z 328 LEU cc_start: 0.9663 (mt) cc_final: 0.9344 (pp) REVERT: z 364 PHE cc_start: 0.8469 (m-80) cc_final: 0.7859 (m-80) REVERT: z 369 GLU cc_start: 0.8284 (pt0) cc_final: 0.7694 (pm20) REVERT: z 404 ASN cc_start: 0.9281 (m-40) cc_final: 0.8718 (m-40) REVERT: z 412 ILE cc_start: 0.9130 (mt) cc_final: 0.8715 (mt) REVERT: z 424 ARG cc_start: 0.8900 (mmp80) cc_final: 0.7534 (mmm160) REVERT: z 439 LYS cc_start: 0.9330 (ttmt) cc_final: 0.8755 (tmtt) REVERT: z 442 THR cc_start: 0.8615 (p) cc_final: 0.8365 (p) REVERT: z 444 ILE cc_start: 0.9016 (mm) cc_final: 0.8802 (mm) REVERT: z 454 ILE cc_start: 0.8624 (mm) cc_final: 0.8395 (mt) REVERT: z 457 THR cc_start: 0.9301 (m) cc_final: 0.9022 (p) REVERT: z 460 LYS cc_start: 0.9461 (tttt) cc_final: 0.8991 (tmtt) REVERT: z 495 ILE cc_start: 0.8150 (mm) cc_final: 0.7899 (mm) REVERT: z 514 ARG cc_start: 0.9305 (ttt180) cc_final: 0.8564 (ptm-80) REVERT: z 515 ASN cc_start: 0.9345 (m-40) cc_final: 0.8986 (m-40) REVERT: P 153 LEU cc_start: 0.6854 (mt) cc_final: 0.6327 (mt) REVERT: P 169 PHE cc_start: 0.6714 (m-80) cc_final: 0.6305 (m-80) outliers start: 5 outliers final: 1 residues processed: 2315 average time/residue: 0.6463 time to fit residues: 2467.3395 Evaluate side-chains 2055 residues out of total 7249 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2053 time to evaluate : 5.535 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 849 random chunks: chunk 763 optimal weight: 1.9990 chunk 580 optimal weight: 10.0000 chunk 400 optimal weight: 0.6980 chunk 85 optimal weight: 9.9990 chunk 368 optimal weight: 0.5980 chunk 518 optimal weight: 4.9990 chunk 775 optimal weight: 7.9990 chunk 820 optimal weight: 20.0000 chunk 404 optimal weight: 0.9980 chunk 734 optimal weight: 0.1980 chunk 221 optimal weight: 9.9990 overall best weight: 0.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 112 GLN ** B 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 67 GLN ** D 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 509 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 536 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 188 GLN Q 19 ASN Q 52 ASN Q 91 GLN Q 188 HIS ** Q 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 392 ASN ** Z 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 363 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 439 GLN e 424 HIS ** e 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 537 GLN ** g 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 24 ASN g 195 ASN ** g 395 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 507 GLN ** h 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 394 HIS ** h 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 456 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 235 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 356 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6817 moved from start: 0.4939 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 66347 Z= 0.171 Angle : 0.555 8.948 89493 Z= 0.287 Chirality : 0.043 0.414 10696 Planarity : 0.003 0.061 11542 Dihedral : 3.842 21.213 9070 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 13.01 Ramachandran Plot: Outliers : 0.11 % Allowed : 2.94 % Favored : 96.96 % Rotamer: Outliers : 0.03 % Allowed : 2.17 % Favored : 97.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.01 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.12 (0.09), residues: 8544 helix: 1.87 (0.08), residues: 4351 sheet: 0.23 (0.18), residues: 819 loop : -0.61 (0.11), residues: 3374 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP h 478 HIS 0.012 0.001 HIS e 50 PHE 0.033 0.002 PHE Z 309 TYR 0.018 0.001 TYR a 432 ARG 0.012 0.001 ARG d 470 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2259 residues out of total 7249 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2257 time to evaluate : 5.744 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 ASP cc_start: 0.9117 (p0) cc_final: 0.8895 (p0) REVERT: A 24 ASP cc_start: 0.8990 (m-30) cc_final: 0.8646 (m-30) REVERT: A 27 ASN cc_start: 0.8858 (m110) cc_final: 0.8627 (m110) REVERT: A 28 GLN cc_start: 0.8898 (mt0) cc_final: 0.8358 (mm-40) REVERT: A 30 VAL cc_start: 0.9031 (t) cc_final: 0.8831 (t) REVERT: A 34 MET cc_start: 0.8830 (mtp) cc_final: 0.8128 (mtp) REVERT: A 41 LYS cc_start: 0.9395 (mtpt) cc_final: 0.9017 (mtmm) REVERT: A 47 VAL cc_start: 0.9209 (t) cc_final: 0.8954 (m) REVERT: A 51 LYS cc_start: 0.8087 (mttm) cc_final: 0.7708 (mmtt) REVERT: A 52 MET cc_start: 0.7725 (ttm) cc_final: 0.7299 (ttm) REVERT: A 65 ASP cc_start: 0.8283 (t70) cc_final: 0.8049 (t0) REVERT: A 70 LEU cc_start: 0.9488 (mt) cc_final: 0.9275 (mt) REVERT: A 107 GLU cc_start: 0.8603 (tp30) cc_final: 0.7140 (tp30) REVERT: A 110 LYS cc_start: 0.9395 (tttt) cc_final: 0.9063 (tptp) REVERT: A 114 GLU cc_start: 0.8986 (pm20) cc_final: 0.8724 (pm20) REVERT: A 115 LEU cc_start: 0.9533 (mt) cc_final: 0.9248 (mt) REVERT: A 117 LYS cc_start: 0.9180 (mtmt) cc_final: 0.8979 (mttt) REVERT: A 121 HIS cc_start: 0.8706 (t-90) cc_final: 0.8064 (t-90) REVERT: A 123 THR cc_start: 0.9139 (m) cc_final: 0.8690 (m) REVERT: A 131 VAL cc_start: 0.9436 (t) cc_final: 0.9036 (t) REVERT: A 134 ARG cc_start: 0.9295 (ptp-110) cc_final: 0.9053 (ptt-90) REVERT: A 164 MET cc_start: 0.7521 (mtt) cc_final: 0.7063 (mtt) REVERT: A 175 PHE cc_start: 0.8830 (t80) cc_final: 0.8256 (t80) REVERT: A 176 PHE cc_start: 0.8839 (m-80) cc_final: 0.8330 (m-80) REVERT: A 182 ASP cc_start: 0.9288 (t0) cc_final: 0.8840 (m-30) REVERT: A 198 TYR cc_start: 0.7450 (m-80) cc_final: 0.6941 (m-80) REVERT: A 309 GLU cc_start: 0.9422 (mm-30) cc_final: 0.9078 (mp0) REVERT: A 310 PHE cc_start: 0.9132 (m-80) cc_final: 0.8848 (m-80) REVERT: A 359 ASP cc_start: 0.9118 (m-30) cc_final: 0.8661 (t0) REVERT: A 415 SER cc_start: 0.8913 (m) cc_final: 0.8358 (p) REVERT: A 429 LEU cc_start: 0.8768 (mt) cc_final: 0.8451 (mt) REVERT: A 433 LEU cc_start: 0.8995 (mt) cc_final: 0.8756 (mt) REVERT: A 451 PHE cc_start: 0.9263 (t80) cc_final: 0.8864 (t80) REVERT: A 458 ILE cc_start: 0.9431 (mm) cc_final: 0.9043 (mp) REVERT: A 460 LYS cc_start: 0.9502 (tttt) cc_final: 0.9056 (ptpp) REVERT: A 461 THR cc_start: 0.8582 (m) cc_final: 0.7869 (p) REVERT: A 465 ASN cc_start: 0.8817 (m-40) cc_final: 0.8562 (m-40) REVERT: A 468 LYS cc_start: 0.9002 (mmtt) cc_final: 0.8436 (mptt) REVERT: A 472 GLU cc_start: 0.9114 (mm-30) cc_final: 0.8366 (mm-30) REVERT: A 473 LEU cc_start: 0.9577 (mm) cc_final: 0.9290 (mm) REVERT: A 476 LYS cc_start: 0.9231 (mttt) cc_final: 0.8783 (mttt) REVERT: A 486 MET cc_start: 0.9175 (ttm) cc_final: 0.8627 (tmm) REVERT: A 490 GLU cc_start: 0.8133 (mt-10) cc_final: 0.7707 (mp0) REVERT: A 526 LYS cc_start: 0.9067 (mmtm) cc_final: 0.8850 (mptt) REVERT: A 529 LYS cc_start: 0.9160 (tttm) cc_final: 0.8857 (pttp) REVERT: A 532 LEU cc_start: 0.9382 (tp) cc_final: 0.9155 (tp) REVERT: A 533 GLU cc_start: 0.9183 (tp30) cc_final: 0.8561 (tp30) REVERT: B 23 PHE cc_start: 0.8450 (m-80) cc_final: 0.7892 (m-80) REVERT: B 40 LYS cc_start: 0.8649 (mmmt) cc_final: 0.8420 (mmmm) REVERT: B 42 MET cc_start: 0.7491 (mmm) cc_final: 0.7252 (mmm) REVERT: B 57 THR cc_start: 0.8768 (m) cc_final: 0.8397 (t) REVERT: B 66 SER cc_start: 0.8937 (m) cc_final: 0.8614 (p) REVERT: B 69 LEU cc_start: 0.8333 (mt) cc_final: 0.7998 (mt) REVERT: B 75 LYS cc_start: 0.9334 (mttm) cc_final: 0.8792 (mttm) REVERT: B 97 VAL cc_start: 0.9220 (t) cc_final: 0.8963 (t) REVERT: B 98 LEU cc_start: 0.9210 (tp) cc_final: 0.8787 (pp) REVERT: B 99 SER cc_start: 0.9589 (m) cc_final: 0.9250 (p) REVERT: B 101 GLU cc_start: 0.9001 (mm-30) cc_final: 0.8266 (mm-30) REVERT: B 104 ARG cc_start: 0.8874 (tpt170) cc_final: 0.8467 (ttp80) REVERT: B 111 ASP cc_start: 0.8826 (t70) cc_final: 0.8448 (t70) REVERT: B 132 LEU cc_start: 0.9418 (mt) cc_final: 0.9165 (tp) REVERT: B 155 HIS cc_start: 0.8176 (m90) cc_final: 0.7626 (t70) REVERT: B 212 PHE cc_start: 0.7913 (t80) cc_final: 0.7210 (t80) REVERT: B 267 GLU cc_start: 0.6800 (tm-30) cc_final: 0.6423 (pt0) REVERT: B 272 LYS cc_start: 0.9230 (pttp) cc_final: 0.8526 (tttp) REVERT: B 347 MET cc_start: 0.7729 (mpp) cc_final: 0.7022 (mmm) REVERT: B 348 LEU cc_start: 0.8211 (mt) cc_final: 0.7855 (mt) REVERT: B 353 PHE cc_start: 0.7207 (m-80) cc_final: 0.6235 (m-80) REVERT: B 356 PHE cc_start: 0.8315 (m-10) cc_final: 0.7753 (m-10) REVERT: B 409 MET cc_start: 0.8941 (mmp) cc_final: 0.8737 (mmp) REVERT: B 431 GLU cc_start: 0.9221 (pt0) cc_final: 0.8854 (pp20) REVERT: B 437 LEU cc_start: 0.8928 (mt) cc_final: 0.8728 (mt) REVERT: B 458 LYS cc_start: 0.9304 (mttt) cc_final: 0.8352 (tppt) REVERT: B 482 MET cc_start: 0.8159 (mmp) cc_final: 0.7622 (mmt) REVERT: B 492 LYS cc_start: 0.9253 (tttt) cc_final: 0.8839 (mppt) REVERT: B 495 ARG cc_start: 0.9169 (ttt180) cc_final: 0.8071 (ttm-80) REVERT: B 499 SER cc_start: 0.9533 (t) cc_final: 0.9213 (p) REVERT: B 509 LEU cc_start: 0.9353 (mm) cc_final: 0.9153 (mm) REVERT: D 22 LYS cc_start: 0.9372 (mttt) cc_final: 0.9024 (mmmm) REVERT: D 25 ILE cc_start: 0.8913 (pt) cc_final: 0.8685 (pt) REVERT: D 29 ARG cc_start: 0.9194 (ptm160) cc_final: 0.8740 (ptp-170) REVERT: D 42 LYS cc_start: 0.8369 (mmtt) cc_final: 0.7807 (mmtt) REVERT: D 44 MET cc_start: 0.8327 (mmp) cc_final: 0.7971 (mmp) REVERT: D 47 MET cc_start: 0.8000 (tpt) cc_final: 0.7608 (tpt) REVERT: D 59 ASN cc_start: 0.8134 (p0) cc_final: 0.6491 (t0) REVERT: D 77 MET cc_start: 0.8957 (mmp) cc_final: 0.8501 (mmm) REVERT: D 80 GLU cc_start: 0.9228 (mt-10) cc_final: 0.8739 (mt-10) REVERT: D 97 VAL cc_start: 0.9588 (m) cc_final: 0.9282 (p) REVERT: D 99 LEU cc_start: 0.9153 (mt) cc_final: 0.8856 (mt) REVERT: D 103 LEU cc_start: 0.9480 (mt) cc_final: 0.9200 (mt) REVERT: D 113 LYS cc_start: 0.9287 (mttt) cc_final: 0.9050 (mttt) REVERT: D 129 LYS cc_start: 0.9350 (mtmm) cc_final: 0.9033 (ptpt) REVERT: D 137 GLU cc_start: 0.9283 (tm-30) cc_final: 0.8742 (tm-30) REVERT: D 138 MET cc_start: 0.8941 (mmp) cc_final: 0.8548 (mmm) REVERT: D 141 LYS cc_start: 0.9157 (tmtt) cc_final: 0.8951 (tptt) REVERT: D 199 LYS cc_start: 0.8812 (mptt) cc_final: 0.8451 (mmtt) REVERT: D 378 VAL cc_start: 0.9293 (t) cc_final: 0.8912 (t) REVERT: D 385 MET cc_start: 0.8872 (tpt) cc_final: 0.8587 (tpt) REVERT: D 423 ARG cc_start: 0.9581 (ptm160) cc_final: 0.9206 (ptt180) REVERT: D 424 ARG cc_start: 0.9401 (tpm170) cc_final: 0.9138 (tpp-160) REVERT: D 427 LYS cc_start: 0.9168 (tttt) cc_final: 0.8792 (mtmt) REVERT: D 428 GLU cc_start: 0.9099 (tm-30) cc_final: 0.8608 (tm-30) REVERT: D 441 GLN cc_start: 0.9022 (tp40) cc_final: 0.8526 (tp40) REVERT: D 442 GLU cc_start: 0.9125 (mm-30) cc_final: 0.8179 (mm-30) REVERT: D 447 LEU cc_start: 0.9044 (mt) cc_final: 0.8626 (mt) REVERT: D 456 GLU cc_start: 0.8780 (tp30) cc_final: 0.8074 (tp30) REVERT: D 464 LYS cc_start: 0.9118 (ttpp) cc_final: 0.8878 (ttpp) REVERT: D 474 GLU cc_start: 0.8165 (mt-10) cc_final: 0.6986 (mt-10) REVERT: D 475 ASN cc_start: 0.8680 (m-40) cc_final: 0.8346 (p0) REVERT: D 510 LEU cc_start: 0.9251 (mm) cc_final: 0.8950 (mp) REVERT: D 513 GLU cc_start: 0.9049 (tm-30) cc_final: 0.8439 (tp30) REVERT: D 516 LYS cc_start: 0.8963 (mtmt) cc_final: 0.8658 (mtpt) REVERT: D 519 LEU cc_start: 0.9311 (mt) cc_final: 0.8832 (mt) REVERT: D 520 ARG cc_start: 0.8291 (mtp85) cc_final: 0.6709 (mtp85) REVERT: D 521 ILE cc_start: 0.8772 (mt) cc_final: 0.8479 (tp) REVERT: D 522 ASP cc_start: 0.8642 (t70) cc_final: 0.7755 (p0) REVERT: E 93 GLN cc_start: 0.8945 (tp-100) cc_final: 0.8684 (tm-30) REVERT: E 125 LEU cc_start: 0.9031 (tp) cc_final: 0.8815 (tp) REVERT: E 135 GLU cc_start: 0.9271 (mt-10) cc_final: 0.9006 (mt-10) REVERT: E 142 HIS cc_start: 0.8667 (t-90) cc_final: 0.8269 (t-90) REVERT: E 152 GLU cc_start: 0.9168 (tm-30) cc_final: 0.8759 (tm-30) REVERT: E 160 LYS cc_start: 0.9417 (tptp) cc_final: 0.8926 (mmtm) REVERT: E 161 LEU cc_start: 0.9095 (mt) cc_final: 0.8736 (mt) REVERT: E 162 GLU cc_start: 0.9197 (tt0) cc_final: 0.8756 (tm-30) REVERT: E 163 GLU cc_start: 0.9089 (mt-10) cc_final: 0.8809 (mt-10) REVERT: E 198 ASP cc_start: 0.8325 (m-30) cc_final: 0.8072 (p0) REVERT: E 221 PHE cc_start: 0.8580 (m-10) cc_final: 0.8060 (m-10) REVERT: E 431 ARG cc_start: 0.9271 (ptm-80) cc_final: 0.8540 (ptm-80) REVERT: E 461 GLN cc_start: 0.9224 (mm110) cc_final: 0.8924 (mm-40) REVERT: E 472 PHE cc_start: 0.8931 (t80) cc_final: 0.8716 (t80) REVERT: E 481 MET cc_start: 0.8731 (mtp) cc_final: 0.8302 (mtp) REVERT: E 485 GLU cc_start: 0.8743 (tt0) cc_final: 0.8382 (tt0) REVERT: E 489 LEU cc_start: 0.9324 (mm) cc_final: 0.9104 (mt) REVERT: E 498 LEU cc_start: 0.9300 (mm) cc_final: 0.8586 (pp) REVERT: E 504 LYS cc_start: 0.9054 (pttm) cc_final: 0.8831 (pttm) REVERT: E 515 LEU cc_start: 0.8394 (tp) cc_final: 0.7843 (tp) REVERT: E 520 ASN cc_start: 0.6736 (p0) cc_final: 0.6063 (p0) REVERT: E 522 MET cc_start: 0.8408 (mmt) cc_final: 0.7659 (mmt) REVERT: E 524 GLU cc_start: 0.8843 (pp20) cc_final: 0.8371 (pp20) REVERT: E 526 PHE cc_start: 0.8911 (m-80) cc_final: 0.8343 (m-80) REVERT: E 537 GLN cc_start: 0.8766 (mt0) cc_final: 0.8547 (tm-30) REVERT: E 538 ILE cc_start: 0.9615 (mm) cc_final: 0.9361 (tp) REVERT: E 546 ARG cc_start: 0.8724 (ttm170) cc_final: 0.8169 (ttm110) REVERT: E 548 ILE cc_start: 0.9212 (mt) cc_final: 0.8860 (mm) REVERT: E 550 LYS cc_start: 0.8751 (pttt) cc_final: 0.8325 (pttt) REVERT: E 552 ASP cc_start: 0.7607 (m-30) cc_final: 0.7011 (m-30) REVERT: E 554 VAL cc_start: 0.9099 (t) cc_final: 0.8730 (p) REVERT: G 19 GLN cc_start: 0.8960 (mp10) cc_final: 0.8754 (mp10) REVERT: G 44 MET cc_start: 0.8245 (mmm) cc_final: 0.7600 (mmm) REVERT: G 57 LEU cc_start: 0.8480 (mt) cc_final: 0.7924 (mm) REVERT: G 72 HIS cc_start: 0.7959 (t-90) cc_final: 0.7535 (t-90) REVERT: G 78 MET cc_start: 0.9091 (mtm) cc_final: 0.8806 (ptp) REVERT: G 99 LEU cc_start: 0.8919 (tp) cc_final: 0.8496 (tp) REVERT: G 102 GLU cc_start: 0.9037 (mm-30) cc_final: 0.8434 (mm-30) REVERT: G 106 GLN cc_start: 0.9125 (mm-40) cc_final: 0.8743 (mm-40) REVERT: G 107 CYS cc_start: 0.8989 (p) cc_final: 0.8631 (p) REVERT: G 111 LEU cc_start: 0.9368 (tt) cc_final: 0.9135 (mm) REVERT: G 112 ILE cc_start: 0.8837 (tp) cc_final: 0.8247 (tp) REVERT: G 113 GLU cc_start: 0.8524 (mp0) cc_final: 0.8266 (mp0) REVERT: G 114 LYS cc_start: 0.9324 (mmtp) cc_final: 0.8877 (mppt) REVERT: G 117 HIS cc_start: 0.8652 (t-90) cc_final: 0.8353 (t-90) REVERT: G 122 ILE cc_start: 0.8851 (pt) cc_final: 0.8362 (tp) REVERT: G 123 GLN cc_start: 0.9236 (mt0) cc_final: 0.8951 (pt0) REVERT: G 133 LEU cc_start: 0.9443 (mt) cc_final: 0.9221 (mt) REVERT: G 134 GLU cc_start: 0.9208 (mt-10) cc_final: 0.8936 (tm-30) REVERT: G 137 LYS cc_start: 0.9293 (tptp) cc_final: 0.9018 (tptp) REVERT: G 167 TRP cc_start: 0.8274 (m-90) cc_final: 0.7960 (m-10) REVERT: G 177 ASP cc_start: 0.9112 (m-30) cc_final: 0.8877 (m-30) REVERT: G 404 ARG cc_start: 0.9123 (ttt-90) cc_final: 0.8716 (tpp80) REVERT: G 420 GLU cc_start: 0.8960 (mp0) cc_final: 0.8635 (mp0) REVERT: G 421 MET cc_start: 0.9546 (tpt) cc_final: 0.7719 (tpt) REVERT: G 426 LYS cc_start: 0.9011 (tppt) cc_final: 0.8432 (tptp) REVERT: G 429 GLU cc_start: 0.9004 (mt-10) cc_final: 0.8768 (mt-10) REVERT: G 432 LYS cc_start: 0.9197 (mtmm) cc_final: 0.8837 (mttt) REVERT: G 439 GLN cc_start: 0.9165 (pt0) cc_final: 0.8607 (tm-30) REVERT: G 447 ASP cc_start: 0.8908 (t70) cc_final: 0.8160 (t70) REVERT: G 449 MET cc_start: 0.9051 (mmp) cc_final: 0.8739 (mmm) REVERT: G 454 ARG cc_start: 0.9175 (ttm110) cc_final: 0.8921 (mtm110) REVERT: G 458 GLN cc_start: 0.9310 (tp-100) cc_final: 0.8964 (tp-100) REVERT: G 459 ASN cc_start: 0.9001 (m-40) cc_final: 0.8701 (m-40) REVERT: G 470 GLN cc_start: 0.9095 (mt0) cc_final: 0.8656 (mt0) REVERT: G 472 ARG cc_start: 0.9044 (tpt170) cc_final: 0.8095 (tpt170) REVERT: G 488 LYS cc_start: 0.8730 (mttt) cc_final: 0.8517 (tttt) REVERT: G 494 MET cc_start: 0.8073 (mmp) cc_final: 0.7577 (mmp) REVERT: G 497 TYR cc_start: 0.7983 (m-80) cc_final: 0.7660 (m-80) REVERT: G 507 GLN cc_start: 0.9081 (pt0) cc_final: 0.8851 (pp30) REVERT: G 508 GLN cc_start: 0.8943 (mm-40) cc_final: 0.8671 (mm-40) REVERT: G 511 LYS cc_start: 0.9425 (pttp) cc_final: 0.9108 (ptmm) REVERT: G 515 GLU cc_start: 0.8712 (mt-10) cc_final: 0.8450 (mt-10) REVERT: G 516 SER cc_start: 0.8927 (t) cc_final: 0.8544 (p) REVERT: G 526 ILE cc_start: 0.8690 (mp) cc_final: 0.8231 (mm) REVERT: H 23 LYS cc_start: 0.8382 (ptmt) cc_final: 0.7791 (tttt) REVERT: H 34 VAL cc_start: 0.9149 (t) cc_final: 0.8568 (t) REVERT: H 37 GLN cc_start: 0.9036 (tm-30) cc_final: 0.7510 (tm-30) REVERT: H 38 GLU cc_start: 0.9094 (mm-30) cc_final: 0.8351 (mm-30) REVERT: H 40 LEU cc_start: 0.9070 (mp) cc_final: 0.8859 (mp) REVERT: H 41 LYS cc_start: 0.9087 (tmtt) cc_final: 0.8098 (tptt) REVERT: H 49 SER cc_start: 0.7627 (m) cc_final: 0.6984 (p) REVERT: H 107 GLU cc_start: 0.8732 (tp30) cc_final: 0.7439 (tp30) REVERT: H 108 LEU cc_start: 0.9414 (mt) cc_final: 0.9102 (mt) REVERT: H 109 MET cc_start: 0.9247 (mmm) cc_final: 0.8726 (mmm) REVERT: H 110 LYS cc_start: 0.8832 (mtpp) cc_final: 0.8259 (mtpp) REVERT: H 111 GLU cc_start: 0.8380 (mm-30) cc_final: 0.7613 (mm-30) REVERT: H 113 LYS cc_start: 0.9123 (tttt) cc_final: 0.8502 (ttpp) REVERT: H 126 MET cc_start: 0.8939 (mtm) cc_final: 0.8521 (tmm) REVERT: H 130 ARG cc_start: 0.8854 (mtt180) cc_final: 0.7980 (ptp-110) REVERT: H 138 GLU cc_start: 0.9208 (pt0) cc_final: 0.8813 (pp20) REVERT: H 355 MET cc_start: 0.8212 (tpt) cc_final: 0.7959 (tpp) REVERT: H 404 LEU cc_start: 0.9347 (tp) cc_final: 0.9115 (pp) REVERT: H 406 ASN cc_start: 0.8093 (m-40) cc_final: 0.6932 (t0) REVERT: H 408 LEU cc_start: 0.8802 (mm) cc_final: 0.8140 (mm) REVERT: H 421 SER cc_start: 0.9350 (m) cc_final: 0.8001 (p) REVERT: H 422 LYS cc_start: 0.9393 (tptm) cc_final: 0.8561 (tppt) REVERT: H 424 LEU cc_start: 0.9533 (mt) cc_final: 0.9324 (mt) REVERT: H 425 ARG cc_start: 0.9293 (mtt-85) cc_final: 0.8641 (mtt-85) REVERT: H 426 ASP cc_start: 0.9251 (m-30) cc_final: 0.8647 (m-30) REVERT: H 437 MET cc_start: 0.8083 (ttt) cc_final: 0.7670 (tpp) REVERT: H 444 LYS cc_start: 0.8839 (mmtm) cc_final: 0.8335 (mmtm) REVERT: H 446 LEU cc_start: 0.9228 (mt) cc_final: 0.8963 (mt) REVERT: H 447 GLU cc_start: 0.9062 (pp20) cc_final: 0.8684 (pp20) REVERT: H 451 ARG cc_start: 0.9092 (ttt180) cc_final: 0.8491 (ttp80) REVERT: H 452 GLN cc_start: 0.9140 (mt0) cc_final: 0.8355 (pp30) REVERT: H 455 GLU cc_start: 0.8933 (mt-10) cc_final: 0.8692 (mt-10) REVERT: H 460 ASP cc_start: 0.8464 (t70) cc_final: 0.8061 (t0) REVERT: H 465 LEU cc_start: 0.9330 (mt) cc_final: 0.9044 (mt) REVERT: H 488 ILE cc_start: 0.8902 (pt) cc_final: 0.8673 (mm) REVERT: H 498 GLU cc_start: 0.8651 (mt-10) cc_final: 0.8238 (tp30) REVERT: H 499 PRO cc_start: 0.8639 (Cg_exo) cc_final: 0.7918 (Cg_endo) REVERT: H 504 ILE cc_start: 0.9165 (mt) cc_final: 0.8840 (pt) REVERT: H 515 ASN cc_start: 0.8676 (m110) cc_final: 0.8385 (t0) REVERT: Q 14 PHE cc_start: 0.7384 (m-80) cc_final: 0.7088 (m-80) REVERT: Q 30 LYS cc_start: 0.9305 (tttt) cc_final: 0.9025 (ptmm) REVERT: Q 42 CYS cc_start: 0.8094 (p) cc_final: 0.7750 (p) REVERT: Q 74 GLU cc_start: 0.8793 (mt-10) cc_final: 0.8100 (mt-10) REVERT: Q 77 ILE cc_start: 0.8301 (mt) cc_final: 0.8000 (mt) REVERT: Q 83 LYS cc_start: 0.9285 (mttm) cc_final: 0.8746 (mttt) REVERT: Q 93 LYS cc_start: 0.9233 (tptt) cc_final: 0.8907 (tmtt) REVERT: Q 95 ASP cc_start: 0.8900 (t0) cc_final: 0.7587 (t0) REVERT: Q 96 MET cc_start: 0.8263 (mmp) cc_final: 0.7589 (mmm) REVERT: Q 117 LEU cc_start: 0.9580 (mt) cc_final: 0.9126 (mt) REVERT: Q 120 MET cc_start: 0.8991 (mtm) cc_final: 0.8545 (tpp) REVERT: Q 122 LEU cc_start: 0.8357 (mt) cc_final: 0.7880 (mt) REVERT: Q 126 GLU cc_start: 0.9143 (pt0) cc_final: 0.8494 (pp20) REVERT: Q 127 ILE cc_start: 0.9231 (mt) cc_final: 0.8776 (tp) REVERT: Q 129 GLN cc_start: 0.8820 (tt0) cc_final: 0.8450 (tt0) REVERT: Q 133 MET cc_start: 0.9040 (mtp) cc_final: 0.8735 (mmp) REVERT: Q 164 LYS cc_start: 0.9356 (tttt) cc_final: 0.8964 (ptmt) REVERT: Q 166 VAL cc_start: 0.9514 (p) cc_final: 0.9204 (m) REVERT: Q 171 LYS cc_start: 0.9067 (mmmt) cc_final: 0.8070 (mtpp) REVERT: Q 175 GLU cc_start: 0.8875 (pm20) cc_final: 0.8639 (mp0) REVERT: Q 180 GLU cc_start: 0.8978 (tp30) cc_final: 0.8119 (tm-30) REVERT: Q 184 GLU cc_start: 0.9161 (tp30) cc_final: 0.8836 (mm-30) REVERT: Q 190 LEU cc_start: 0.8859 (mt) cc_final: 0.8607 (pp) REVERT: Q 205 ASP cc_start: 0.9332 (m-30) cc_final: 0.8912 (t0) REVERT: Q 224 LYS cc_start: 0.8451 (tttt) cc_final: 0.8128 (tptm) REVERT: Q 299 ILE cc_start: 0.9703 (mt) cc_final: 0.9396 (tp) REVERT: Q 384 ILE cc_start: 0.9264 (mt) cc_final: 0.8834 (tp) REVERT: Q 402 ASP cc_start: 0.9435 (t70) cc_final: 0.9222 (t70) REVERT: Q 409 LYS cc_start: 0.9277 (pttt) cc_final: 0.9060 (pttt) REVERT: Q 430 LEU cc_start: 0.9007 (mt) cc_final: 0.8786 (mt) REVERT: Q 445 LEU cc_start: 0.9076 (mt) cc_final: 0.8701 (mt) REVERT: Q 446 GLN cc_start: 0.9500 (pm20) cc_final: 0.9121 (pm20) REVERT: Q 461 ARG cc_start: 0.9361 (ttm110) cc_final: 0.9039 (mtm110) REVERT: Q 465 GLU cc_start: 0.9014 (tt0) cc_final: 0.8805 (tt0) REVERT: Q 472 ASN cc_start: 0.9286 (m-40) cc_final: 0.8595 (m-40) REVERT: Q 475 LEU cc_start: 0.8969 (mp) cc_final: 0.8740 (mp) REVERT: Q 477 ASN cc_start: 0.9115 (m-40) cc_final: 0.8693 (m-40) REVERT: Q 510 LYS cc_start: 0.7651 (mptt) cc_final: 0.7330 (mmtt) REVERT: Q 525 LYS cc_start: 0.8972 (mtpt) cc_final: 0.8576 (mtpt) REVERT: Q 533 GLU cc_start: 0.9041 (mm-30) cc_final: 0.8659 (tm-30) REVERT: Z 20 LYS cc_start: 0.8998 (tppt) cc_final: 0.8769 (tppp) REVERT: Z 30 GLN cc_start: 0.9038 (tt0) cc_final: 0.8227 (tp40) REVERT: Z 34 GLU cc_start: 0.8811 (tt0) cc_final: 0.8440 (pt0) REVERT: Z 61 VAL cc_start: 0.9213 (t) cc_final: 0.8949 (t) REVERT: Z 96 CYS cc_start: 0.9153 (m) cc_final: 0.8902 (m) REVERT: Z 100 GLU cc_start: 0.8495 (tp30) cc_final: 0.7299 (tp30) REVERT: Z 104 GLN cc_start: 0.8716 (mm-40) cc_final: 0.8460 (mm-40) REVERT: Z 106 HIS cc_start: 0.8800 (t70) cc_final: 0.8598 (t70) REVERT: Z 107 ARG cc_start: 0.8952 (ttp80) cc_final: 0.8458 (ttp80) REVERT: Z 110 GLN cc_start: 0.8689 (mt0) cc_final: 0.8292 (mt0) REVERT: Z 113 VAL cc_start: 0.8054 (t) cc_final: 0.7609 (p) REVERT: Z 114 HIS cc_start: 0.8435 (t-90) cc_final: 0.7966 (t-90) REVERT: Z 120 ASP cc_start: 0.8781 (m-30) cc_final: 0.8469 (m-30) REVERT: Z 124 ILE cc_start: 0.9533 (mt) cc_final: 0.9029 (tp) REVERT: Z 127 LYS cc_start: 0.9227 (mttm) cc_final: 0.8932 (mtpp) REVERT: Z 128 GLU cc_start: 0.9045 (mm-30) cc_final: 0.8416 (mm-30) REVERT: Z 130 MET cc_start: 0.9187 (mmp) cc_final: 0.8792 (tmm) REVERT: Z 132 PHE cc_start: 0.9316 (t80) cc_final: 0.9053 (t80) REVERT: Z 134 ASP cc_start: 0.9120 (m-30) cc_final: 0.8813 (m-30) REVERT: Z 135 GLU cc_start: 0.8758 (tm-30) cc_final: 0.8502 (tm-30) REVERT: Z 152 GLN cc_start: 0.8961 (mt0) cc_final: 0.8735 (mp10) REVERT: Z 155 ARG cc_start: 0.8937 (ttp-110) cc_final: 0.8288 (ptp-170) REVERT: Z 206 ASP cc_start: 0.7958 (m-30) cc_final: 0.7654 (m-30) REVERT: Z 217 HIS cc_start: 0.6513 (t-90) cc_final: 0.5930 (t-90) REVERT: Z 224 MET cc_start: 0.8465 (ppp) cc_final: 0.8191 (ppp) REVERT: Z 297 ASN cc_start: 0.8314 (t0) cc_final: 0.8103 (t0) REVERT: Z 317 LEU cc_start: 0.7810 (mt) cc_final: 0.7604 (mt) REVERT: Z 325 MET cc_start: 0.7956 (mmp) cc_final: 0.7451 (mmp) REVERT: Z 400 ARG cc_start: 0.8828 (ttt180) cc_final: 0.8318 (ttt180) REVERT: Z 404 ASN cc_start: 0.8973 (m-40) cc_final: 0.8564 (m110) REVERT: Z 406 LEU cc_start: 0.9534 (mt) cc_final: 0.9295 (mt) REVERT: Z 431 MET cc_start: 0.7309 (mmt) cc_final: 0.6906 (ptt) REVERT: Z 439 LYS cc_start: 0.9203 (mtpp) cc_final: 0.8763 (mmmm) REVERT: Z 441 LYS cc_start: 0.9138 (mttp) cc_final: 0.8431 (mmtp) REVERT: Z 449 GLU cc_start: 0.9114 (mm-30) cc_final: 0.8553 (tp30) REVERT: Z 456 LYS cc_start: 0.9339 (mttt) cc_final: 0.8861 (mtmm) REVERT: Z 458 LEU cc_start: 0.8567 (mt) cc_final: 0.8226 (mm) REVERT: Z 460 LYS cc_start: 0.9446 (tttt) cc_final: 0.9152 (tttt) REVERT: Z 465 ASP cc_start: 0.8291 (t0) cc_final: 0.7786 (t0) REVERT: Z 469 VAL cc_start: 0.9492 (p) cc_final: 0.9215 (m) REVERT: Z 472 MET cc_start: 0.9271 (mtm) cc_final: 0.8701 (mtm) REVERT: Z 475 ASP cc_start: 0.8938 (m-30) cc_final: 0.8619 (t70) REVERT: Z 476 GLU cc_start: 0.8847 (tt0) cc_final: 0.8631 (mm-30) REVERT: Z 479 ASP cc_start: 0.9374 (m-30) cc_final: 0.8770 (m-30) REVERT: Z 493 LEU cc_start: 0.8930 (mt) cc_final: 0.8675 (pp) REVERT: Z 514 ARG cc_start: 0.9070 (ttp-170) cc_final: 0.8527 (ptm-80) REVERT: a 19 LYS cc_start: 0.8369 (tmmt) cc_final: 0.7969 (pttm) REVERT: a 34 MET cc_start: 0.8587 (mtp) cc_final: 0.8085 (mtp) REVERT: a 41 LYS cc_start: 0.8988 (pttt) cc_final: 0.8607 (ptpp) REVERT: a 47 VAL cc_start: 0.9165 (t) cc_final: 0.8785 (p) REVERT: a 50 ASP cc_start: 0.7375 (p0) cc_final: 0.6775 (p0) REVERT: a 81 LYS cc_start: 0.9215 (mttt) cc_final: 0.8828 (mmtt) REVERT: a 83 LEU cc_start: 0.9306 (mt) cc_final: 0.9097 (mt) REVERT: a 89 GLN cc_start: 0.8861 (mt0) cc_final: 0.8603 (mt0) REVERT: a 104 ILE cc_start: 0.9250 (mt) cc_final: 0.9049 (mt) REVERT: a 111 ARG cc_start: 0.9040 (mmp80) cc_final: 0.8669 (mmt90) REVERT: a 121 HIS cc_start: 0.8756 (t-90) cc_final: 0.8351 (t-90) REVERT: a 123 THR cc_start: 0.9398 (m) cc_final: 0.8978 (m) REVERT: a 156 LEU cc_start: 0.9091 (tp) cc_final: 0.8789 (tp) REVERT: a 397 GLU cc_start: 0.8849 (mp0) cc_final: 0.8493 (mp0) REVERT: a 398 MET cc_start: 0.8897 (mtm) cc_final: 0.8601 (mtm) REVERT: a 400 ARG cc_start: 0.9090 (ptt90) cc_final: 0.8834 (ttp80) REVERT: a 411 ARG cc_start: 0.9420 (mmt180) cc_final: 0.9064 (mmp80) REVERT: a 413 LEU cc_start: 0.9180 (mt) cc_final: 0.8831 (pp) REVERT: a 425 VAL cc_start: 0.9146 (t) cc_final: 0.8912 (m) REVERT: a 431 ILE cc_start: 0.9156 (mm) cc_final: 0.8917 (tp) REVERT: a 450 GLU cc_start: 0.9124 (mm-30) cc_final: 0.8786 (mm-30) REVERT: a 458 ILE cc_start: 0.9635 (mm) cc_final: 0.9385 (mp) REVERT: a 460 LYS cc_start: 0.9445 (tttt) cc_final: 0.9055 (mtmm) REVERT: a 461 THR cc_start: 0.9288 (m) cc_final: 0.9051 (p) REVERT: a 468 LYS cc_start: 0.8105 (mmtt) cc_final: 0.7734 (mptt) REVERT: a 469 ASP cc_start: 0.6743 (t0) cc_final: 0.6348 (t70) REVERT: a 472 GLU cc_start: 0.8805 (tt0) cc_final: 0.8602 (tt0) REVERT: a 474 VAL cc_start: 0.9297 (t) cc_final: 0.9060 (t) REVERT: a 476 LYS cc_start: 0.9052 (mttt) cc_final: 0.8688 (pttp) REVERT: a 477 LEU cc_start: 0.9177 (tp) cc_final: 0.8915 (pp) REVERT: a 486 MET cc_start: 0.9264 (tpp) cc_final: 0.8774 (tpp) REVERT: a 503 ASP cc_start: 0.8655 (t70) cc_final: 0.8323 (t0) REVERT: a 508 LYS cc_start: 0.9112 (mttt) cc_final: 0.8787 (mptt) REVERT: a 509 ILE cc_start: 0.9150 (mp) cc_final: 0.7936 (mp) REVERT: a 525 VAL cc_start: 0.9444 (t) cc_final: 0.9185 (m) REVERT: a 529 LYS cc_start: 0.9409 (mttt) cc_final: 0.8766 (ptpp) REVERT: a 532 LEU cc_start: 0.9010 (tt) cc_final: 0.8610 (tt) REVERT: a 533 GLU cc_start: 0.9228 (mm-30) cc_final: 0.8818 (mm-30) REVERT: a 539 LEU cc_start: 0.9188 (mt) cc_final: 0.8837 (mt) REVERT: b 42 MET cc_start: 0.7434 (mmm) cc_final: 0.6632 (mmm) REVERT: b 46 LEU cc_start: 0.8812 (mp) cc_final: 0.8544 (mm) REVERT: b 75 LYS cc_start: 0.9532 (mttt) cc_final: 0.9155 (mttm) REVERT: b 77 LEU cc_start: 0.9392 (tp) cc_final: 0.9137 (tp) REVERT: b 97 VAL cc_start: 0.9285 (t) cc_final: 0.8864 (m) REVERT: b 98 LEU cc_start: 0.8959 (tp) cc_final: 0.8693 (pp) REVERT: b 101 GLU cc_start: 0.8870 (mm-30) cc_final: 0.7459 (mm-30) REVERT: b 104 ARG cc_start: 0.9243 (mtt-85) cc_final: 0.8781 (mtt-85) REVERT: b 105 GLU cc_start: 0.8712 (mm-30) cc_final: 0.8464 (mm-30) REVERT: b 107 GLU cc_start: 0.8870 (tt0) cc_final: 0.8633 (tt0) REVERT: b 109 LEU cc_start: 0.9197 (mt) cc_final: 0.8981 (mt) REVERT: b 116 HIS cc_start: 0.8499 (t-90) cc_final: 0.8219 (t-90) REVERT: b 122 GLU cc_start: 0.9346 (mt-10) cc_final: 0.8919 (mt-10) REVERT: b 173 PHE cc_start: 0.7190 (m-10) cc_final: 0.6807 (m-10) REVERT: b 347 MET cc_start: 0.7448 (mmp) cc_final: 0.6916 (mmm) REVERT: b 399 ARG cc_start: 0.8593 (ttm170) cc_final: 0.8218 (ttm170) REVERT: b 408 GLU cc_start: 0.8923 (mp0) cc_final: 0.8571 (mp0) REVERT: b 411 MET cc_start: 0.9078 (mtp) cc_final: 0.8712 (mtp) REVERT: b 418 GLU cc_start: 0.8985 (tp30) cc_final: 0.8596 (tp30) REVERT: b 433 PHE cc_start: 0.8781 (t80) cc_final: 0.8538 (t80) REVERT: b 437 LEU cc_start: 0.9514 (mt) cc_final: 0.9103 (mt) REVERT: b 438 ARG cc_start: 0.9345 (mtm110) cc_final: 0.8804 (mtm110) REVERT: b 439 GLN cc_start: 0.8808 (mm-40) cc_final: 0.8532 (mm110) REVERT: b 440 LEU cc_start: 0.9268 (mt) cc_final: 0.8858 (tp) REVERT: b 489 GLU cc_start: 0.8934 (mp0) cc_final: 0.8633 (mp0) REVERT: b 494 LYS cc_start: 0.9565 (mmtt) cc_final: 0.9224 (mmtt) REVERT: b 495 ARG cc_start: 0.9116 (ttt90) cc_final: 0.8555 (ttt90) REVERT: d 19 GLU cc_start: 0.8849 (mt-10) cc_final: 0.8506 (mp0) REVERT: d 35 ILE cc_start: 0.9096 (mm) cc_final: 0.8795 (tp) REVERT: d 39 LEU cc_start: 0.8513 (tp) cc_final: 0.8034 (tp) REVERT: d 54 GLU cc_start: 0.8362 (tt0) cc_final: 0.8121 (mp0) REVERT: d 62 HIS cc_start: 0.9258 (t70) cc_final: 0.8815 (t70) REVERT: d 66 LYS cc_start: 0.8947 (pttm) cc_final: 0.8447 (pttm) REVERT: d 68 MET cc_start: 0.7058 (ptm) cc_final: 0.6826 (ptm) REVERT: d 71 LEU cc_start: 0.8377 (mt) cc_final: 0.7367 (pp) REVERT: d 76 ARG cc_start: 0.9271 (mtt-85) cc_final: 0.8635 (mpt-90) REVERT: d 80 GLU cc_start: 0.8997 (mt-10) cc_final: 0.8623 (mp0) REVERT: d 95 SER cc_start: 0.8902 (m) cc_final: 0.8555 (p) REVERT: d 99 LEU cc_start: 0.9153 (mt) cc_final: 0.8832 (mt) REVERT: d 103 LEU cc_start: 0.9559 (mm) cc_final: 0.9276 (mt) REVERT: d 108 GLU cc_start: 0.9108 (tt0) cc_final: 0.8616 (tt0) REVERT: d 109 ARG cc_start: 0.9031 (mtm-85) cc_final: 0.8782 (mtm-85) REVERT: d 111 LEU cc_start: 0.9333 (mt) cc_final: 0.9102 (mt) REVERT: d 112 ASN cc_start: 0.8824 (m110) cc_final: 0.8503 (m110) REVERT: d 113 LYS cc_start: 0.9446 (mmtm) cc_final: 0.9109 (mmtt) REVERT: d 116 HIS cc_start: 0.8514 (t-90) cc_final: 0.7942 (t-90) REVERT: d 119 ILE cc_start: 0.9360 (mt) cc_final: 0.8840 (mt) REVERT: d 169 PHE cc_start: 0.8643 (t80) cc_final: 0.8410 (t80) REVERT: d 182 SER cc_start: 0.7887 (t) cc_final: 0.7390 (p) REVERT: d 319 GLU cc_start: 0.9025 (mp0) cc_final: 0.8701 (pm20) REVERT: d 395 HIS cc_start: 0.9156 (t-90) cc_final: 0.8895 (t-90) REVERT: d 436 GLN cc_start: 0.9248 (mp10) cc_final: 0.8931 (mp10) REVERT: d 443 PHE cc_start: 0.9022 (t80) cc_final: 0.8312 (t80) REVERT: d 447 LEU cc_start: 0.9130 (mt) cc_final: 0.8566 (mt) REVERT: d 469 LEU cc_start: 0.9503 (mt) cc_final: 0.9298 (mt) REVERT: d 514 CYS cc_start: 0.9332 (t) cc_final: 0.9093 (t) REVERT: d 516 LYS cc_start: 0.9080 (tttt) cc_final: 0.8684 (pttm) REVERT: e 94 MET cc_start: 0.9166 (tmm) cc_final: 0.8745 (tmm) REVERT: e 103 LEU cc_start: 0.9412 (mt) cc_final: 0.9169 (mt) REVERT: e 104 LEU cc_start: 0.9667 (mt) cc_final: 0.9450 (mt) REVERT: e 107 LEU cc_start: 0.9518 (tp) cc_final: 0.9240 (mt) REVERT: e 129 LEU cc_start: 0.8898 (mt) cc_final: 0.8635 (mt) REVERT: e 152 GLU cc_start: 0.9087 (tp30) cc_final: 0.8659 (tm-30) REVERT: e 155 LYS cc_start: 0.9599 (mppt) cc_final: 0.9291 (mttt) REVERT: e 160 LYS cc_start: 0.9179 (tptt) cc_final: 0.8977 (tppt) REVERT: e 161 LEU cc_start: 0.9176 (tp) cc_final: 0.8932 (mt) REVERT: e 162 GLU cc_start: 0.9038 (tt0) cc_final: 0.8265 (tp30) REVERT: e 179 PHE cc_start: 0.9326 (m-80) cc_final: 0.9042 (m-80) REVERT: e 198 ASP cc_start: 0.8715 (t70) cc_final: 0.8404 (p0) REVERT: e 200 PHE cc_start: 0.9275 (m-80) cc_final: 0.8567 (m-80) REVERT: e 226 MET cc_start: 0.8045 (ppp) cc_final: 0.7660 (ppp) REVERT: e 236 ASP cc_start: 0.8428 (t0) cc_final: 0.8077 (t0) REVERT: e 383 GLN cc_start: 0.7147 (tp40) cc_final: 0.6793 (pm20) REVERT: e 412 ASN cc_start: 0.8643 (t0) cc_final: 0.8242 (t0) REVERT: e 441 TYR cc_start: 0.8015 (m-80) cc_final: 0.7631 (m-80) REVERT: e 450 MET cc_start: 0.8940 (mtm) cc_final: 0.8128 (mtm) REVERT: e 465 ASP cc_start: 0.8992 (m-30) cc_final: 0.8478 (m-30) REVERT: e 469 PHE cc_start: 0.8913 (m-80) cc_final: 0.8513 (m-80) REVERT: e 472 PHE cc_start: 0.8896 (t80) cc_final: 0.8456 (t80) REVERT: e 476 LEU cc_start: 0.9088 (mt) cc_final: 0.8707 (mt) REVERT: e 481 MET cc_start: 0.9173 (ttt) cc_final: 0.8796 (ttt) REVERT: e 501 LYS cc_start: 0.9097 (pttt) cc_final: 0.8736 (pttp) REVERT: e 512 VAL cc_start: 0.8576 (t) cc_final: 0.8175 (p) REVERT: e 522 MET cc_start: 0.9127 (mtm) cc_final: 0.8520 (ptp) REVERT: e 531 PHE cc_start: 0.8777 (t80) cc_final: 0.8358 (t80) REVERT: e 537 GLN cc_start: 0.9257 (pt0) cc_final: 0.8895 (pp30) REVERT: e 546 ARG cc_start: 0.8392 (ttp80) cc_final: 0.8181 (ttp80) REVERT: e 547 MET cc_start: 0.9002 (ttm) cc_final: 0.8537 (tpp) REVERT: e 551 ILE cc_start: 0.8870 (mt) cc_final: 0.8423 (mm) REVERT: g 24 ASN cc_start: 0.9287 (m-40) cc_final: 0.9051 (m-40) REVERT: g 35 ILE cc_start: 0.9580 (pt) cc_final: 0.9004 (mp) REVERT: g 36 ARG cc_start: 0.8462 (tmm160) cc_final: 0.7229 (tmm160) REVERT: g 42 LYS cc_start: 0.9215 (mmmt) cc_final: 0.8564 (mmmt) REVERT: g 44 MET cc_start: 0.8008 (mpp) cc_final: 0.7682 (mpp) REVERT: g 46 LYS cc_start: 0.8118 (mmmm) cc_final: 0.7824 (mmmt) REVERT: g 48 LEU cc_start: 0.8427 (mt) cc_final: 0.7547 (mt) REVERT: g 52 MET cc_start: 0.9251 (mmp) cc_final: 0.9048 (mpp) REVERT: g 57 LEU cc_start: 0.7917 (mt) cc_final: 0.7620 (mm) REVERT: g 62 HIS cc_start: 0.9109 (p-80) cc_final: 0.8821 (p90) REVERT: g 64 ILE cc_start: 0.9492 (tp) cc_final: 0.8787 (pt) REVERT: g 67 GLU cc_start: 0.9005 (mt-10) cc_final: 0.8223 (pp20) REVERT: g 76 LYS cc_start: 0.9350 (mttt) cc_final: 0.8895 (mmtm) REVERT: g 78 MET cc_start: 0.8967 (tmm) cc_final: 0.8660 (tmm) REVERT: g 79 LEU cc_start: 0.9369 (mt) cc_final: 0.9089 (mt) REVERT: g 80 GLU cc_start: 0.8958 (mm-30) cc_final: 0.8521 (mm-30) REVERT: g 98 ILE cc_start: 0.9428 (pt) cc_final: 0.8839 (tp) REVERT: g 102 GLU cc_start: 0.8889 (mm-30) cc_final: 0.8425 (mm-30) REVERT: g 106 GLN cc_start: 0.8599 (mm-40) cc_final: 0.8336 (mm-40) REVERT: g 114 LYS cc_start: 0.8445 (tptp) cc_final: 0.8051 (tptt) REVERT: g 116 ILE cc_start: 0.8583 (mm) cc_final: 0.7517 (mm) REVERT: g 117 HIS cc_start: 0.8933 (t-90) cc_final: 0.8412 (t-90) REVERT: g 121 ILE cc_start: 0.9474 (mt) cc_final: 0.9237 (mt) REVERT: g 123 GLN cc_start: 0.9158 (mt0) cc_final: 0.8761 (mm110) REVERT: g 126 LYS cc_start: 0.9440 (mttt) cc_final: 0.9233 (pttt) REVERT: g 127 LYS cc_start: 0.9333 (tppt) cc_final: 0.8929 (tppt) REVERT: g 134 GLU cc_start: 0.9172 (tt0) cc_final: 0.8729 (mt-10) REVERT: g 137 LYS cc_start: 0.9685 (tttt) cc_final: 0.9444 (tmmt) REVERT: g 147 ASN cc_start: 0.9075 (t0) cc_final: 0.8595 (t0) REVERT: g 151 MET cc_start: 0.9342 (mtm) cc_final: 0.8751 (mtm) REVERT: g 285 GLU cc_start: 0.8383 (tm-30) cc_final: 0.7592 (mm-30) REVERT: g 355 PHE cc_start: 0.8292 (t80) cc_final: 0.8062 (t80) REVERT: g 402 VAL cc_start: 0.9459 (t) cc_final: 0.9258 (p) REVERT: g 404 ARG cc_start: 0.9491 (ptm-80) cc_final: 0.9257 (ptm-80) REVERT: g 407 MET cc_start: 0.8979 (mtp) cc_final: 0.8552 (mtp) REVERT: g 409 SER cc_start: 0.8699 (m) cc_final: 0.8310 (p) REVERT: g 421 MET cc_start: 0.8946 (mmm) cc_final: 0.8256 (tpp) REVERT: g 449 MET cc_start: 0.9104 (mmt) cc_final: 0.8803 (mmp) REVERT: g 450 GLU cc_start: 0.8200 (pp20) cc_final: 0.7977 (pp20) REVERT: g 454 ARG cc_start: 0.9220 (mtm110) cc_final: 0.8641 (mtm110) REVERT: g 456 LEU cc_start: 0.9022 (mm) cc_final: 0.8784 (mm) REVERT: g 457 ILE cc_start: 0.9515 (mt) cc_final: 0.9277 (tp) REVERT: g 458 GLN cc_start: 0.8532 (mt0) cc_final: 0.8154 (mt0) REVERT: g 459 ASN cc_start: 0.8446 (m-40) cc_final: 0.7449 (m-40) REVERT: g 470 GLN cc_start: 0.9474 (mm110) cc_final: 0.9249 (mm-40) REVERT: g 472 ARG cc_start: 0.9158 (ttm110) cc_final: 0.8692 (tpt170) REVERT: g 475 HIS cc_start: 0.8317 (m90) cc_final: 0.7857 (m90) REVERT: g 488 LYS cc_start: 0.8847 (mmpt) cc_final: 0.8618 (mmmt) REVERT: g 501 GLU cc_start: 0.8995 (mt-10) cc_final: 0.8604 (mp0) REVERT: g 506 LYS cc_start: 0.9439 (mmtt) cc_final: 0.8903 (mmmm) REVERT: g 507 GLN cc_start: 0.9331 (pt0) cc_final: 0.8849 (pp30) REVERT: g 512 THR cc_start: 0.9085 (m) cc_final: 0.8817 (p) REVERT: g 520 LEU cc_start: 0.9203 (mp) cc_final: 0.8975 (tt) REVERT: g 521 LEU cc_start: 0.9304 (mm) cc_final: 0.9072 (mm) REVERT: h 58 GLN cc_start: 0.8869 (pm20) cc_final: 0.7571 (pp30) REVERT: h 81 LYS cc_start: 0.8755 (mttt) cc_final: 0.8367 (mttm) REVERT: h 85 ASP cc_start: 0.9197 (m-30) cc_final: 0.8798 (m-30) REVERT: h 107 GLU cc_start: 0.8636 (tp30) cc_final: 0.7350 (tp30) REVERT: h 110 LYS cc_start: 0.9319 (mttt) cc_final: 0.8597 (mttt) REVERT: h 131 LYS cc_start: 0.9216 (tttp) cc_final: 0.8909 (tttp) REVERT: h 138 GLU cc_start: 0.9200 (mt-10) cc_final: 0.8878 (mt-10) REVERT: h 323 MET cc_start: 0.3621 (mmt) cc_final: 0.3190 (mmt) REVERT: h 355 MET cc_start: 0.7795 (mmp) cc_final: 0.6471 (tpt) REVERT: h 406 ASN cc_start: 0.8114 (m-40) cc_final: 0.7833 (m-40) REVERT: h 418 MET cc_start: 0.8803 (tpt) cc_final: 0.7995 (tpt) REVERT: h 419 GLU cc_start: 0.9018 (tt0) cc_final: 0.8538 (tt0) REVERT: h 422 LYS cc_start: 0.9419 (tppt) cc_final: 0.9128 (tppt) REVERT: h 424 LEU cc_start: 0.9394 (mt) cc_final: 0.9131 (mt) REVERT: h 426 ASP cc_start: 0.9327 (m-30) cc_final: 0.9030 (m-30) REVERT: h 434 LYS cc_start: 0.9081 (mmtp) cc_final: 0.8191 (mmtm) REVERT: h 453 LEU cc_start: 0.8764 (mm) cc_final: 0.8396 (mm) REVERT: h 456 ASN cc_start: 0.8464 (m110) cc_final: 0.8139 (m-40) REVERT: h 460 ASP cc_start: 0.7618 (t0) cc_final: 0.7230 (t0) REVERT: h 468 LEU cc_start: 0.9244 (pp) cc_final: 0.9026 (pp) REVERT: h 478 TRP cc_start: 0.7467 (m-10) cc_final: 0.7107 (m100) REVERT: h 492 PHE cc_start: 0.9166 (t80) cc_final: 0.8562 (t80) REVERT: h 498 GLU cc_start: 0.8609 (mp0) cc_final: 0.8306 (pm20) REVERT: h 503 LYS cc_start: 0.9305 (tppt) cc_final: 0.8620 (tppt) REVERT: h 509 SER cc_start: 0.9205 (m) cc_final: 0.8681 (p) REVERT: h 512 GLU cc_start: 0.9253 (tt0) cc_final: 0.8506 (tm-30) REVERT: h 516 LEU cc_start: 0.9223 (mm) cc_final: 0.8980 (mm) REVERT: h 522 GLU cc_start: 0.7141 (tp30) cc_final: 0.5314 (mp0) REVERT: q 27 GLN cc_start: 0.7882 (pp30) cc_final: 0.6244 (pp30) REVERT: q 30 LYS cc_start: 0.8948 (mttt) cc_final: 0.8463 (mttt) REVERT: q 37 GLU cc_start: 0.8928 (pp20) cc_final: 0.8576 (pp20) REVERT: q 40 GLN cc_start: 0.9145 (mm-40) cc_final: 0.8581 (mm110) REVERT: q 46 MET cc_start: 0.6546 (ttp) cc_final: 0.6077 (ttp) REVERT: q 53 LYS cc_start: 0.7603 (mmtt) cc_final: 0.7311 (mmtm) REVERT: q 56 VAL cc_start: 0.8818 (t) cc_final: 0.8506 (p) REVERT: q 71 MET cc_start: 0.8774 (tmm) cc_final: 0.8378 (tmm) REVERT: q 72 LEU cc_start: 0.9189 (mt) cc_final: 0.8597 (mt) REVERT: q 83 LYS cc_start: 0.9470 (mttt) cc_final: 0.9065 (mttm) REVERT: q 87 MET cc_start: 0.9059 (mpp) cc_final: 0.8496 (mmp) REVERT: q 91 GLN cc_start: 0.8966 (pt0) cc_final: 0.8627 (pt0) REVERT: q 93 LYS cc_start: 0.9032 (tmtt) cc_final: 0.8673 (pttm) REVERT: q 96 MET cc_start: 0.8927 (mmm) cc_final: 0.8704 (mmm) REVERT: q 105 ILE cc_start: 0.9320 (mt) cc_final: 0.9084 (mt) REVERT: q 109 GLU cc_start: 0.8684 (mm-30) cc_final: 0.8129 (mm-30) REVERT: q 117 LEU cc_start: 0.9336 (mt) cc_final: 0.8969 (mm) REVERT: q 120 MET cc_start: 0.8442 (mtm) cc_final: 0.8089 (mtm) REVERT: q 122 LEU cc_start: 0.7964 (tp) cc_final: 0.7507 (tp) REVERT: q 123 SER cc_start: 0.8426 (t) cc_final: 0.7887 (p) REVERT: q 132 ASN cc_start: 0.9155 (m-40) cc_final: 0.8706 (m-40) REVERT: q 133 MET cc_start: 0.8978 (mmp) cc_final: 0.8575 (mmp) REVERT: q 136 LYS cc_start: 0.9270 (mttt) cc_final: 0.8911 (mmmt) REVERT: q 137 PHE cc_start: 0.9151 (t80) cc_final: 0.8866 (t80) REVERT: q 138 THR cc_start: 0.9050 (m) cc_final: 0.8682 (p) REVERT: q 142 LEU cc_start: 0.9429 (mt) cc_final: 0.9200 (pp) REVERT: q 143 ASP cc_start: 0.9165 (m-30) cc_final: 0.8940 (m-30) REVERT: q 159 LEU cc_start: 0.9016 (mt) cc_final: 0.8718 (mt) REVERT: q 164 LYS cc_start: 0.8893 (tttp) cc_final: 0.8489 (tttp) REVERT: q 213 MET cc_start: 0.7162 (tpp) cc_final: 0.6879 (tpp) REVERT: q 237 LYS cc_start: 0.8594 (mmpt) cc_final: 0.8369 (tmtt) REVERT: q 385 ILE cc_start: 0.8912 (mt) cc_final: 0.8624 (tp) REVERT: q 393 ASN cc_start: 0.8417 (m110) cc_final: 0.8129 (m-40) REVERT: q 395 ASP cc_start: 0.9138 (m-30) cc_final: 0.8631 (t0) REVERT: q 398 GLU cc_start: 0.9059 (pt0) cc_final: 0.8812 (pp20) REVERT: q 420 LEU cc_start: 0.9089 (mt) cc_final: 0.8860 (mt) REVERT: q 427 GLU cc_start: 0.8996 (mp0) cc_final: 0.8529 (mp0) REVERT: q 428 ILE cc_start: 0.8657 (mt) cc_final: 0.8278 (tt) REVERT: q 430 LEU cc_start: 0.9160 (mt) cc_final: 0.8760 (mt) REVERT: q 446 GLN cc_start: 0.9334 (pp30) cc_final: 0.9126 (pp30) REVERT: q 452 PHE cc_start: 0.9007 (t80) cc_final: 0.8577 (t80) REVERT: q 461 ARG cc_start: 0.9068 (ptp-170) cc_final: 0.8401 (ptt-90) REVERT: q 469 LEU cc_start: 0.8659 (mm) cc_final: 0.8399 (mm) REVERT: q 477 ASN cc_start: 0.9255 (m-40) cc_final: 0.8922 (m-40) REVERT: q 499 VAL cc_start: 0.8723 (p) cc_final: 0.8506 (m) REVERT: q 513 ARG cc_start: 0.8870 (mtm110) cc_final: 0.8656 (mtm110) REVERT: q 514 GLU cc_start: 0.8968 (mm-30) cc_final: 0.8360 (mp0) REVERT: q 521 LEU cc_start: 0.9184 (tp) cc_final: 0.8983 (tp) REVERT: z 19 LEU cc_start: 0.9237 (mt) cc_final: 0.9001 (tp) REVERT: z 30 GLN cc_start: 0.8445 (tt0) cc_final: 0.7832 (tp40) REVERT: z 37 LEU cc_start: 0.2577 (tp) cc_final: 0.2305 (tp) REVERT: z 40 LYS cc_start: 0.8896 (mmmt) cc_final: 0.8429 (mppt) REVERT: z 45 MET cc_start: 0.7832 (mtm) cc_final: 0.7618 (mtm) REVERT: z 54 LYS cc_start: 0.8772 (mmtm) cc_final: 0.8555 (mmtt) REVERT: z 61 VAL cc_start: 0.9226 (m) cc_final: 0.8975 (p) REVERT: z 96 CYS cc_start: 0.9384 (t) cc_final: 0.9086 (t) REVERT: z 103 ARG cc_start: 0.9288 (tmt170) cc_final: 0.8741 (ttp80) REVERT: z 107 ARG cc_start: 0.9177 (ttp-170) cc_final: 0.8837 (ttp80) REVERT: z 108 PHE cc_start: 0.8935 (m-80) cc_final: 0.8507 (m-80) REVERT: z 114 HIS cc_start: 0.8208 (t-90) cc_final: 0.7673 (t-90) REVERT: z 117 ILE cc_start: 0.9209 (mm) cc_final: 0.8747 (mm) REVERT: z 118 ILE cc_start: 0.9087 (mt) cc_final: 0.8098 (mm) REVERT: z 122 PHE cc_start: 0.8752 (m-10) cc_final: 0.8194 (m-10) REVERT: z 124 ILE cc_start: 0.9464 (mm) cc_final: 0.9109 (mm) REVERT: z 126 ARG cc_start: 0.9334 (ttp80) cc_final: 0.8781 (ttp80) REVERT: z 127 LYS cc_start: 0.9505 (mmpt) cc_final: 0.9070 (mmmt) REVERT: z 128 GLU cc_start: 0.9220 (mm-30) cc_final: 0.8659 (mm-30) REVERT: z 130 MET cc_start: 0.9441 (mmp) cc_final: 0.9225 (tpp) REVERT: z 131 LYS cc_start: 0.9419 (mttt) cc_final: 0.8979 (mptt) REVERT: z 147 ARG cc_start: 0.8849 (ppt170) cc_final: 0.8535 (ttp80) REVERT: z 155 ARG cc_start: 0.8204 (ttp-110) cc_final: 0.7949 (ttp-110) REVERT: z 158 LEU cc_start: 0.9275 (tp) cc_final: 0.9029 (tp) REVERT: z 161 LYS cc_start: 0.8259 (mmtt) cc_final: 0.7878 (mmtt) REVERT: z 170 LEU cc_start: 0.9495 (mt) cc_final: 0.9204 (mt) REVERT: z 193 MET cc_start: 0.9446 (mpp) cc_final: 0.9230 (mpp) REVERT: z 197 MET cc_start: 0.8118 (mtp) cc_final: 0.7483 (mtp) REVERT: z 279 ASP cc_start: 0.8096 (m-30) cc_final: 0.7839 (m-30) REVERT: z 291 LYS cc_start: 0.8912 (tptt) cc_final: 0.8462 (tptp) REVERT: z 326 GLU cc_start: 0.9173 (pt0) cc_final: 0.8724 (pp20) REVERT: z 327 ARG cc_start: 0.9103 (mtt180) cc_final: 0.8221 (mtt180) REVERT: z 328 LEU cc_start: 0.9685 (mt) cc_final: 0.9436 (pp) REVERT: z 369 GLU cc_start: 0.8166 (pt0) cc_final: 0.7577 (pm20) REVERT: z 404 ASN cc_start: 0.9335 (m-40) cc_final: 0.9088 (m-40) REVERT: z 408 ASP cc_start: 0.8433 (t0) cc_final: 0.7948 (t70) REVERT: z 412 ILE cc_start: 0.9098 (mt) cc_final: 0.8677 (mt) REVERT: z 439 LYS cc_start: 0.9219 (ttmt) cc_final: 0.8612 (tptp) REVERT: z 442 THR cc_start: 0.8602 (p) cc_final: 0.8372 (p) REVERT: z 456 LYS cc_start: 0.9592 (mttp) cc_final: 0.9173 (mttm) REVERT: z 457 THR cc_start: 0.9279 (m) cc_final: 0.9016 (p) REVERT: z 460 LYS cc_start: 0.9450 (tttt) cc_final: 0.8965 (tmtt) REVERT: z 475 ASP cc_start: 0.9195 (t70) cc_final: 0.8989 (t70) REVERT: z 478 ASP cc_start: 0.8924 (m-30) cc_final: 0.8709 (m-30) REVERT: z 495 ILE cc_start: 0.8034 (mm) cc_final: 0.7715 (mm) REVERT: z 514 ARG cc_start: 0.9318 (ttt180) cc_final: 0.8599 (ptm-80) REVERT: z 515 ASN cc_start: 0.9297 (m-40) cc_final: 0.8967 (m-40) REVERT: P 153 LEU cc_start: 0.6971 (mt) cc_final: 0.6594 (mt) outliers start: 2 outliers final: 0 residues processed: 2257 average time/residue: 0.6454 time to fit residues: 2412.0197 Evaluate side-chains 2034 residues out of total 7249 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2034 time to evaluate : 5.577 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 849 random chunks: chunk 683 optimal weight: 9.9990 chunk 465 optimal weight: 9.9990 chunk 11 optimal weight: 3.9990 chunk 611 optimal weight: 2.9990 chunk 338 optimal weight: 2.9990 chunk 700 optimal weight: 8.9990 chunk 567 optimal weight: 4.9990 chunk 0 optimal weight: 20.0000 chunk 419 optimal weight: 4.9990 chunk 736 optimal weight: 0.0770 chunk 207 optimal weight: 9.9990 overall best weight: 3.0146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 499 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 112 GLN ** B 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 194 GLN ** D 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 85 GLN ** D 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 509 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 536 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 188 GLN H 141 ASN H 291 ASN H 515 ASN Q 40 GLN Q 91 GLN Q 188 HIS ** Q 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 516 ASN Z 461 ASN a 191 ASN ** a 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 79 ASN b 476 ASN ** d 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 502 GLN ** e 536 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 195 ASN g 507 GLN ** h 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 394 HIS ** h 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 456 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 505 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 235 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 356 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6916 moved from start: 0.5399 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.079 66347 Z= 0.230 Angle : 0.588 12.498 89493 Z= 0.314 Chirality : 0.043 0.310 10696 Planarity : 0.004 0.057 11542 Dihedral : 4.010 20.152 9070 Min Nonbonded Distance : 2.089 Molprobity Statistics. All-atom Clashscore : 16.44 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.48 % Favored : 96.42 % Rotamer: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.01 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.85 (0.09), residues: 8544 helix: 1.67 (0.08), residues: 4342 sheet: -0.01 (0.17), residues: 857 loop : -0.73 (0.11), residues: 3345 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP g 440 HIS 0.010 0.001 HIS P 141 PHE 0.027 0.002 PHE P 217 TYR 0.027 0.002 TYR z 366 ARG 0.010 0.001 ARG e 462 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2216 residues out of total 7249 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2216 time to evaluate : 5.611 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 19 LYS cc_start: 0.8882 (ttmt) cc_final: 0.8602 (ttmt) REVERT: A 23 ASP cc_start: 0.9127 (p0) cc_final: 0.8881 (p0) REVERT: A 24 ASP cc_start: 0.9059 (m-30) cc_final: 0.8685 (m-30) REVERT: A 27 ASN cc_start: 0.8889 (m110) cc_final: 0.8648 (m110) REVERT: A 28 GLN cc_start: 0.8938 (mt0) cc_final: 0.8377 (mm-40) REVERT: A 34 MET cc_start: 0.8882 (mtp) cc_final: 0.8219 (mtp) REVERT: A 38 ASN cc_start: 0.9351 (m-40) cc_final: 0.8792 (m-40) REVERT: A 41 LYS cc_start: 0.9469 (mtpt) cc_final: 0.8815 (mtmm) REVERT: A 52 MET cc_start: 0.7949 (ttm) cc_final: 0.7408 (ttm) REVERT: A 53 LEU cc_start: 0.8317 (mp) cc_final: 0.8091 (mp) REVERT: A 65 ASP cc_start: 0.8374 (t70) cc_final: 0.8122 (t0) REVERT: A 70 LEU cc_start: 0.9519 (mt) cc_final: 0.9303 (mt) REVERT: A 86 LEU cc_start: 0.8878 (tp) cc_final: 0.8418 (tp) REVERT: A 90 GLN cc_start: 0.8896 (mm110) cc_final: 0.8404 (mm110) REVERT: A 107 GLU cc_start: 0.8644 (tp30) cc_final: 0.7235 (tp30) REVERT: A 110 LYS cc_start: 0.9360 (tttt) cc_final: 0.8988 (tptp) REVERT: A 117 LYS cc_start: 0.9236 (mtmt) cc_final: 0.9021 (mttt) REVERT: A 121 HIS cc_start: 0.8813 (t-90) cc_final: 0.8362 (t-90) REVERT: A 131 VAL cc_start: 0.9460 (t) cc_final: 0.8763 (t) REVERT: A 134 ARG cc_start: 0.9301 (ptp-110) cc_final: 0.9009 (ptt-90) REVERT: A 164 MET cc_start: 0.7590 (mtt) cc_final: 0.7189 (mtt) REVERT: A 175 PHE cc_start: 0.8894 (t80) cc_final: 0.8329 (t80) REVERT: A 176 PHE cc_start: 0.8937 (m-80) cc_final: 0.8478 (m-80) REVERT: A 182 ASP cc_start: 0.9372 (t0) cc_final: 0.8793 (m-30) REVERT: A 198 TYR cc_start: 0.7709 (m-80) cc_final: 0.7412 (m-80) REVERT: A 256 MET cc_start: 0.5220 (tmm) cc_final: 0.4802 (mmt) REVERT: A 309 GLU cc_start: 0.9454 (mm-30) cc_final: 0.9029 (pt0) REVERT: A 310 PHE cc_start: 0.9142 (m-80) cc_final: 0.8854 (m-10) REVERT: A 359 ASP cc_start: 0.8921 (m-30) cc_final: 0.8473 (t0) REVERT: A 404 ASP cc_start: 0.9455 (m-30) cc_final: 0.9249 (m-30) REVERT: A 415 SER cc_start: 0.8963 (m) cc_final: 0.8434 (p) REVERT: A 431 ILE cc_start: 0.8857 (mm) cc_final: 0.8420 (mm) REVERT: A 442 SER cc_start: 0.8866 (m) cc_final: 0.8493 (p) REVERT: A 444 GLU cc_start: 0.9089 (mt-10) cc_final: 0.8560 (mp0) REVERT: A 451 PHE cc_start: 0.9164 (t80) cc_final: 0.8957 (t80) REVERT: A 458 ILE cc_start: 0.9443 (mm) cc_final: 0.9134 (mp) REVERT: A 460 LYS cc_start: 0.9519 (tttt) cc_final: 0.9120 (ttpp) REVERT: A 461 THR cc_start: 0.8640 (m) cc_final: 0.8076 (t) REVERT: A 465 ASN cc_start: 0.8899 (m-40) cc_final: 0.8491 (m-40) REVERT: A 468 LYS cc_start: 0.9034 (mmtt) cc_final: 0.8508 (mptt) REVERT: A 472 GLU cc_start: 0.9147 (mm-30) cc_final: 0.8431 (mm-30) REVERT: A 473 LEU cc_start: 0.9574 (mm) cc_final: 0.9297 (mm) REVERT: A 476 LYS cc_start: 0.9308 (mttt) cc_final: 0.8814 (mttt) REVERT: A 478 ARG cc_start: 0.9180 (mtp85) cc_final: 0.8954 (mtp85) REVERT: A 481 HIS cc_start: 0.8814 (m-70) cc_final: 0.8206 (m-70) REVERT: A 486 MET cc_start: 0.9247 (ttm) cc_final: 0.8657 (tmm) REVERT: A 490 GLU cc_start: 0.8193 (mt-10) cc_final: 0.7796 (mp0) REVERT: A 533 GLU cc_start: 0.9193 (tp30) cc_final: 0.8601 (tp30) REVERT: A 540 ARG cc_start: 0.7870 (mtp-110) cc_final: 0.7666 (mtm110) REVERT: B 23 PHE cc_start: 0.8529 (m-80) cc_final: 0.8033 (m-80) REVERT: B 40 LYS cc_start: 0.8709 (mmmt) cc_final: 0.8448 (mmmm) REVERT: B 42 MET cc_start: 0.7483 (mmm) cc_final: 0.7216 (mmm) REVERT: B 57 THR cc_start: 0.8731 (m) cc_final: 0.8426 (t) REVERT: B 66 SER cc_start: 0.9087 (m) cc_final: 0.8815 (p) REVERT: B 69 LEU cc_start: 0.8371 (mt) cc_final: 0.8125 (mt) REVERT: B 75 LYS cc_start: 0.9346 (mttm) cc_final: 0.8932 (mttm) REVERT: B 95 VAL cc_start: 0.9519 (t) cc_final: 0.9268 (t) REVERT: B 97 VAL cc_start: 0.9224 (t) cc_final: 0.8893 (t) REVERT: B 98 LEU cc_start: 0.9271 (tp) cc_final: 0.8871 (pp) REVERT: B 101 GLU cc_start: 0.9084 (mm-30) cc_final: 0.8407 (mm-30) REVERT: B 104 ARG cc_start: 0.8904 (tpt170) cc_final: 0.8468 (ttp80) REVERT: B 109 LEU cc_start: 0.9602 (mt) cc_final: 0.9359 (mt) REVERT: B 112 GLN cc_start: 0.9405 (mt0) cc_final: 0.8816 (tm-30) REVERT: B 132 LEU cc_start: 0.9461 (mt) cc_final: 0.9238 (mm) REVERT: B 155 HIS cc_start: 0.8217 (m90) cc_final: 0.7658 (t70) REVERT: B 212 PHE cc_start: 0.8074 (t80) cc_final: 0.7372 (t80) REVERT: B 347 MET cc_start: 0.7777 (mpp) cc_final: 0.7024 (mmm) REVERT: B 353 PHE cc_start: 0.7296 (m-80) cc_final: 0.6386 (m-80) REVERT: B 354 LEU cc_start: 0.8086 (tp) cc_final: 0.7761 (tp) REVERT: B 356 PHE cc_start: 0.8264 (m-10) cc_final: 0.7756 (m-10) REVERT: B 409 MET cc_start: 0.8999 (mmp) cc_final: 0.8735 (mmp) REVERT: B 431 GLU cc_start: 0.9263 (pt0) cc_final: 0.8982 (pp20) REVERT: B 437 LEU cc_start: 0.9180 (mt) cc_final: 0.8882 (mt) REVERT: B 438 ARG cc_start: 0.9272 (ptp-170) cc_final: 0.8840 (ptp-170) REVERT: B 458 LYS cc_start: 0.9154 (mttt) cc_final: 0.8611 (mmmt) REVERT: B 492 LYS cc_start: 0.9303 (tttt) cc_final: 0.8871 (mppt) REVERT: B 495 ARG cc_start: 0.9186 (ttt180) cc_final: 0.8291 (tpp80) REVERT: B 499 SER cc_start: 0.9569 (t) cc_final: 0.9252 (p) REVERT: D 18 GLN cc_start: 0.8642 (pp30) cc_final: 0.7727 (pm20) REVERT: D 19 GLU cc_start: 0.8946 (mm-30) cc_final: 0.8441 (mp0) REVERT: D 42 LYS cc_start: 0.8441 (mmtt) cc_final: 0.8039 (mmtt) REVERT: D 44 MET cc_start: 0.8373 (mmp) cc_final: 0.7843 (mmp) REVERT: D 47 MET cc_start: 0.7994 (tpt) cc_final: 0.7641 (tpt) REVERT: D 48 ILE cc_start: 0.8884 (mp) cc_final: 0.8675 (mp) REVERT: D 59 ASN cc_start: 0.8151 (p0) cc_final: 0.6548 (t0) REVERT: D 77 MET cc_start: 0.8977 (mmp) cc_final: 0.8739 (mmp) REVERT: D 80 GLU cc_start: 0.9214 (mt-10) cc_final: 0.8844 (mt-10) REVERT: D 85 GLN cc_start: 0.8920 (tp40) cc_final: 0.8097 (tp40) REVERT: D 88 GLU cc_start: 0.9198 (tt0) cc_final: 0.8567 (tm-30) REVERT: D 97 VAL cc_start: 0.9584 (m) cc_final: 0.9299 (p) REVERT: D 99 LEU cc_start: 0.9213 (mt) cc_final: 0.8964 (mt) REVERT: D 112 ASN cc_start: 0.8817 (m-40) cc_final: 0.8554 (m-40) REVERT: D 113 LYS cc_start: 0.9343 (mttt) cc_final: 0.9116 (mttt) REVERT: D 115 ILE cc_start: 0.8797 (mp) cc_final: 0.8572 (mp) REVERT: D 129 LYS cc_start: 0.9349 (mtmm) cc_final: 0.9088 (mttt) REVERT: D 137 GLU cc_start: 0.9348 (tm-30) cc_final: 0.8708 (tm-30) REVERT: D 138 MET cc_start: 0.8977 (mmp) cc_final: 0.8507 (mmm) REVERT: D 208 GLU cc_start: 0.8487 (tm-30) cc_final: 0.8250 (tm-30) REVERT: D 385 MET cc_start: 0.8978 (tpt) cc_final: 0.8724 (tpt) REVERT: D 395 HIS cc_start: 0.9337 (t70) cc_final: 0.9100 (t70) REVERT: D 423 ARG cc_start: 0.9600 (ptm160) cc_final: 0.9226 (ptt180) REVERT: D 424 ARG cc_start: 0.9368 (tpm170) cc_final: 0.9165 (tpp-160) REVERT: D 425 LEU cc_start: 0.9382 (mt) cc_final: 0.9163 (mt) REVERT: D 427 LYS cc_start: 0.9168 (tttt) cc_final: 0.8849 (mttt) REVERT: D 428 GLU cc_start: 0.9062 (tm-30) cc_final: 0.8723 (tm-30) REVERT: D 441 GLN cc_start: 0.9085 (tp40) cc_final: 0.8525 (tp40) REVERT: D 442 GLU cc_start: 0.9207 (mm-30) cc_final: 0.8249 (mm-30) REVERT: D 447 LEU cc_start: 0.9101 (mt) cc_final: 0.8708 (mt) REVERT: D 456 GLU cc_start: 0.8856 (tp30) cc_final: 0.8283 (tp30) REVERT: D 464 LYS cc_start: 0.9120 (ttpp) cc_final: 0.8885 (ttpp) REVERT: D 471 SER cc_start: 0.9117 (p) cc_final: 0.8839 (p) REVERT: D 510 LEU cc_start: 0.9306 (mm) cc_final: 0.8984 (mp) REVERT: D 513 GLU cc_start: 0.9049 (tm-30) cc_final: 0.8549 (tp30) REVERT: D 516 LYS cc_start: 0.9060 (mtmt) cc_final: 0.8786 (mtpt) REVERT: D 519 LEU cc_start: 0.9303 (mt) cc_final: 0.8844 (mt) REVERT: D 520 ARG cc_start: 0.8256 (mtp85) cc_final: 0.6693 (mtp85) REVERT: D 521 ILE cc_start: 0.8800 (mt) cc_final: 0.8471 (tp) REVERT: D 522 ASP cc_start: 0.8675 (t70) cc_final: 0.7797 (p0) REVERT: E 93 GLN cc_start: 0.9083 (tp-100) cc_final: 0.8746 (tp40) REVERT: E 113 ASP cc_start: 0.8554 (t70) cc_final: 0.8305 (m-30) REVERT: E 125 LEU cc_start: 0.9137 (tp) cc_final: 0.8816 (tp) REVERT: E 135 GLU cc_start: 0.9276 (mt-10) cc_final: 0.8917 (mt-10) REVERT: E 137 ILE cc_start: 0.9465 (tp) cc_final: 0.9129 (pt) REVERT: E 142 HIS cc_start: 0.8706 (t-90) cc_final: 0.7922 (t-90) REVERT: E 145 LYS cc_start: 0.9553 (mmtt) cc_final: 0.9217 (mmtt) REVERT: E 152 GLU cc_start: 0.9206 (tm-30) cc_final: 0.8783 (tm-30) REVERT: E 160 LYS cc_start: 0.9432 (tptp) cc_final: 0.8964 (mmtm) REVERT: E 161 LEU cc_start: 0.9118 (mt) cc_final: 0.8795 (mt) REVERT: E 162 GLU cc_start: 0.9197 (tt0) cc_final: 0.8734 (tm-30) REVERT: E 163 GLU cc_start: 0.9106 (mt-10) cc_final: 0.8830 (mt-10) REVERT: E 198 ASP cc_start: 0.8414 (m-30) cc_final: 0.8101 (p0) REVERT: E 450 MET cc_start: 0.9184 (ptp) cc_final: 0.8946 (ptp) REVERT: E 461 GLN cc_start: 0.9225 (mm110) cc_final: 0.8970 (mm-40) REVERT: E 481 MET cc_start: 0.8753 (mtp) cc_final: 0.8275 (mtp) REVERT: E 485 GLU cc_start: 0.8760 (tt0) cc_final: 0.8336 (tt0) REVERT: E 498 LEU cc_start: 0.9443 (mm) cc_final: 0.8867 (pp) REVERT: E 499 LYS cc_start: 0.9259 (mttt) cc_final: 0.8652 (mttt) REVERT: E 504 LYS cc_start: 0.9067 (pttm) cc_final: 0.8841 (pttm) REVERT: E 515 LEU cc_start: 0.8482 (tp) cc_final: 0.8159 (tp) REVERT: E 520 ASN cc_start: 0.6779 (p0) cc_final: 0.6082 (p0) REVERT: E 522 MET cc_start: 0.8443 (mmt) cc_final: 0.7713 (mmt) REVERT: E 524 GLU cc_start: 0.8762 (pp20) cc_final: 0.8265 (pp20) REVERT: E 526 PHE cc_start: 0.8960 (m-80) cc_final: 0.8386 (m-80) REVERT: E 537 GLN cc_start: 0.8810 (mt0) cc_final: 0.8336 (mt0) REVERT: E 538 ILE cc_start: 0.9601 (mm) cc_final: 0.9382 (tp) REVERT: E 543 GLN cc_start: 0.9170 (pp30) cc_final: 0.8779 (pp30) REVERT: E 546 ARG cc_start: 0.8861 (ttm170) cc_final: 0.8625 (tpp-160) REVERT: E 548 ILE cc_start: 0.9237 (mt) cc_final: 0.8913 (mm) REVERT: E 550 LYS cc_start: 0.8807 (pttt) cc_final: 0.8263 (pttt) REVERT: E 552 ASP cc_start: 0.7719 (m-30) cc_final: 0.6878 (m-30) REVERT: E 554 VAL cc_start: 0.9051 (t) cc_final: 0.8719 (p) REVERT: G 44 MET cc_start: 0.8339 (mmm) cc_final: 0.7657 (mmm) REVERT: G 57 LEU cc_start: 0.8571 (mt) cc_final: 0.8016 (mm) REVERT: G 98 ILE cc_start: 0.9455 (mt) cc_final: 0.9197 (pt) REVERT: G 99 LEU cc_start: 0.8943 (tp) cc_final: 0.8715 (tp) REVERT: G 102 GLU cc_start: 0.9067 (mm-30) cc_final: 0.8493 (mm-30) REVERT: G 106 GLN cc_start: 0.9195 (mm-40) cc_final: 0.8831 (mm-40) REVERT: G 107 CYS cc_start: 0.9081 (p) cc_final: 0.8604 (p) REVERT: G 112 ILE cc_start: 0.8923 (tp) cc_final: 0.8507 (tp) REVERT: G 114 LYS cc_start: 0.9385 (mmtp) cc_final: 0.8745 (mppt) REVERT: G 117 HIS cc_start: 0.8662 (t-90) cc_final: 0.8150 (t-90) REVERT: G 122 ILE cc_start: 0.8820 (pt) cc_final: 0.8209 (tp) REVERT: G 123 GLN cc_start: 0.9297 (mt0) cc_final: 0.8977 (mm-40) REVERT: G 125 LEU cc_start: 0.8762 (mt) cc_final: 0.8460 (mt) REVERT: G 133 LEU cc_start: 0.9466 (mt) cc_final: 0.9231 (mt) REVERT: G 134 GLU cc_start: 0.9229 (mt-10) cc_final: 0.8960 (tm-30) REVERT: G 137 LYS cc_start: 0.9310 (tptp) cc_final: 0.9027 (tptp) REVERT: G 167 TRP cc_start: 0.8329 (m-90) cc_final: 0.7993 (m-10) REVERT: G 177 ASP cc_start: 0.9120 (m-30) cc_final: 0.8890 (m-30) REVERT: G 404 ARG cc_start: 0.9083 (ttt-90) cc_final: 0.8697 (tpp80) REVERT: G 420 GLU cc_start: 0.8985 (mp0) cc_final: 0.8662 (mp0) REVERT: G 421 MET cc_start: 0.9551 (tpt) cc_final: 0.7774 (tpt) REVERT: G 425 VAL cc_start: 0.9502 (t) cc_final: 0.8765 (t) REVERT: G 426 LYS cc_start: 0.9074 (tppt) cc_final: 0.8458 (tptp) REVERT: G 429 GLU cc_start: 0.9076 (mt-10) cc_final: 0.8848 (mt-10) REVERT: G 432 LYS cc_start: 0.9189 (mtmm) cc_final: 0.8722 (mttm) REVERT: G 439 GLN cc_start: 0.9192 (pt0) cc_final: 0.8771 (pp30) REVERT: G 447 ASP cc_start: 0.9032 (t70) cc_final: 0.8258 (t70) REVERT: G 449 MET cc_start: 0.9123 (mmp) cc_final: 0.8855 (mmm) REVERT: G 454 ARG cc_start: 0.9188 (ttm110) cc_final: 0.8975 (mtm110) REVERT: G 458 GLN cc_start: 0.9329 (tp-100) cc_final: 0.9048 (tp-100) REVERT: G 459 ASN cc_start: 0.9106 (m-40) cc_final: 0.8787 (m-40) REVERT: G 470 GLN cc_start: 0.9143 (mt0) cc_final: 0.8746 (mt0) REVERT: G 472 ARG cc_start: 0.9070 (tpt170) cc_final: 0.8082 (tpt170) REVERT: G 488 LYS cc_start: 0.8811 (mttt) cc_final: 0.8589 (tttt) REVERT: G 494 MET cc_start: 0.8208 (mmp) cc_final: 0.7686 (mmp) REVERT: G 497 TYR cc_start: 0.8004 (m-80) cc_final: 0.7609 (m-80) REVERT: G 511 LYS cc_start: 0.9446 (pttp) cc_final: 0.9107 (pttp) REVERT: G 516 SER cc_start: 0.8979 (t) cc_final: 0.8559 (p) REVERT: G 526 ILE cc_start: 0.8733 (mp) cc_final: 0.8279 (mm) REVERT: H 23 LYS cc_start: 0.8434 (ptmt) cc_final: 0.7803 (tttt) REVERT: H 37 GLN cc_start: 0.9040 (tm-30) cc_final: 0.8544 (tm-30) REVERT: H 41 LYS cc_start: 0.9145 (tmtt) cc_final: 0.8575 (tptp) REVERT: H 49 SER cc_start: 0.7850 (m) cc_final: 0.7415 (t) REVERT: H 107 GLU cc_start: 0.8783 (tp30) cc_final: 0.7767 (tp30) REVERT: H 108 LEU cc_start: 0.9439 (mt) cc_final: 0.9159 (mt) REVERT: H 109 MET cc_start: 0.9269 (mmm) cc_final: 0.8792 (mmm) REVERT: H 110 LYS cc_start: 0.8861 (mtpp) cc_final: 0.8286 (mtpp) REVERT: H 113 LYS cc_start: 0.9129 (tttt) cc_final: 0.8583 (ttpp) REVERT: H 118 GLU cc_start: 0.7773 (pp20) cc_final: 0.7380 (pp20) REVERT: H 120 ILE cc_start: 0.8582 (mm) cc_final: 0.8143 (mm) REVERT: H 126 MET cc_start: 0.8904 (mtm) cc_final: 0.8408 (tmm) REVERT: H 130 ARG cc_start: 0.8907 (mtt180) cc_final: 0.8074 (ptp-110) REVERT: H 138 GLU cc_start: 0.9202 (pt0) cc_final: 0.8862 (pp20) REVERT: H 355 MET cc_start: 0.8261 (tpt) cc_final: 0.7998 (tpp) REVERT: H 406 ASN cc_start: 0.8083 (m-40) cc_final: 0.6852 (p0) REVERT: H 408 LEU cc_start: 0.8850 (mm) cc_final: 0.8415 (mm) REVERT: H 424 LEU cc_start: 0.9535 (mt) cc_final: 0.9272 (mt) REVERT: H 437 MET cc_start: 0.8087 (ttt) cc_final: 0.7683 (tpp) REVERT: H 446 LEU cc_start: 0.9368 (mt) cc_final: 0.9115 (mt) REVERT: H 452 GLN cc_start: 0.9134 (mt0) cc_final: 0.8362 (mm-40) REVERT: H 455 GLU cc_start: 0.9047 (mt-10) cc_final: 0.8619 (mt-10) REVERT: H 460 ASP cc_start: 0.8557 (t70) cc_final: 0.8029 (t0) REVERT: H 465 LEU cc_start: 0.9274 (mt) cc_final: 0.9047 (mt) REVERT: H 470 LEU cc_start: 0.9649 (tt) cc_final: 0.9360 (pp) REVERT: H 483 PHE cc_start: 0.9187 (p90) cc_final: 0.8954 (p90) REVERT: H 498 GLU cc_start: 0.8618 (mt-10) cc_final: 0.8352 (tp30) REVERT: H 504 ILE cc_start: 0.9211 (mt) cc_final: 0.8880 (pt) REVERT: H 508 ASN cc_start: 0.9250 (m110) cc_final: 0.8952 (m110) REVERT: H 515 ASN cc_start: 0.8649 (m-40) cc_final: 0.8432 (t0) REVERT: Q 14 PHE cc_start: 0.7567 (m-80) cc_final: 0.7270 (m-80) REVERT: Q 30 LYS cc_start: 0.9350 (tttt) cc_final: 0.9049 (ptmm) REVERT: Q 40 GLN cc_start: 0.9039 (tp40) cc_final: 0.8716 (tp40) REVERT: Q 42 CYS cc_start: 0.8384 (p) cc_final: 0.7705 (p) REVERT: Q 74 GLU cc_start: 0.8899 (mt-10) cc_final: 0.8272 (mt-10) REVERT: Q 77 ILE cc_start: 0.8273 (mt) cc_final: 0.7985 (mt) REVERT: Q 83 LYS cc_start: 0.9307 (mttm) cc_final: 0.8789 (mttp) REVERT: Q 92 GLN cc_start: 0.8731 (mm110) cc_final: 0.8067 (mm110) REVERT: Q 93 LYS cc_start: 0.9217 (tptt) cc_final: 0.8931 (tmtt) REVERT: Q 95 ASP cc_start: 0.8829 (t0) cc_final: 0.7773 (t0) REVERT: Q 96 MET cc_start: 0.8485 (mmp) cc_final: 0.7650 (mmm) REVERT: Q 117 LEU cc_start: 0.9597 (mt) cc_final: 0.9138 (mt) REVERT: Q 120 MET cc_start: 0.9016 (mtm) cc_final: 0.8713 (tpp) REVERT: Q 122 LEU cc_start: 0.8511 (mt) cc_final: 0.8263 (mt) REVERT: Q 126 GLU cc_start: 0.9066 (pt0) cc_final: 0.8668 (pp20) REVERT: Q 127 ILE cc_start: 0.9247 (mt) cc_final: 0.8654 (tp) REVERT: Q 129 GLN cc_start: 0.8851 (tt0) cc_final: 0.8490 (tt0) REVERT: Q 142 LEU cc_start: 0.9383 (mp) cc_final: 0.8990 (pp) REVERT: Q 164 LYS cc_start: 0.9368 (tttt) cc_final: 0.8979 (ptmt) REVERT: Q 166 VAL cc_start: 0.9495 (p) cc_final: 0.9179 (m) REVERT: Q 171 LYS cc_start: 0.9105 (mmmt) cc_final: 0.8186 (mttp) REVERT: Q 175 GLU cc_start: 0.9089 (pm20) cc_final: 0.8625 (mp0) REVERT: Q 180 GLU cc_start: 0.9034 (tp30) cc_final: 0.8395 (tm-30) REVERT: Q 184 GLU cc_start: 0.9177 (tp30) cc_final: 0.8674 (mm-30) REVERT: Q 188 HIS cc_start: 0.9273 (m-70) cc_final: 0.8992 (m90) REVERT: Q 190 LEU cc_start: 0.8885 (mt) cc_final: 0.8625 (pp) REVERT: Q 205 ASP cc_start: 0.9357 (m-30) cc_final: 0.8900 (t0) REVERT: Q 226 MET cc_start: 0.8729 (ppp) cc_final: 0.8287 (tmm) REVERT: Q 299 ILE cc_start: 0.9675 (mt) cc_final: 0.9349 (tp) REVERT: Q 371 PHE cc_start: 0.8143 (m-80) cc_final: 0.7306 (m-80) REVERT: Q 384 ILE cc_start: 0.9281 (mt) cc_final: 0.8886 (tp) REVERT: Q 398 GLU cc_start: 0.8896 (tt0) cc_final: 0.8673 (tt0) REVERT: Q 402 ASP cc_start: 0.9433 (t70) cc_final: 0.9232 (t70) REVERT: Q 409 LYS cc_start: 0.9366 (pttt) cc_final: 0.9142 (pttt) REVERT: Q 426 THR cc_start: 0.9331 (p) cc_final: 0.9110 (p) REVERT: Q 430 LEU cc_start: 0.9093 (mt) cc_final: 0.8806 (mt) REVERT: Q 445 LEU cc_start: 0.9204 (mt) cc_final: 0.8922 (mm) REVERT: Q 465 GLU cc_start: 0.9042 (tt0) cc_final: 0.8838 (tt0) REVERT: Q 510 LYS cc_start: 0.7713 (mptt) cc_final: 0.7391 (mmtt) REVERT: Q 525 LYS cc_start: 0.9016 (mtpt) cc_final: 0.8513 (mtpt) REVERT: Q 530 VAL cc_start: 0.9107 (t) cc_final: 0.8702 (m) REVERT: Q 533 GLU cc_start: 0.9072 (mm-30) cc_final: 0.8706 (tm-30) REVERT: Z 30 GLN cc_start: 0.9100 (tt0) cc_final: 0.8311 (tp40) REVERT: Z 34 GLU cc_start: 0.8984 (tt0) cc_final: 0.8506 (pt0) REVERT: Z 37 LEU cc_start: 0.4509 (tp) cc_final: 0.3830 (tt) REVERT: Z 55 LEU cc_start: 0.8702 (mt) cc_final: 0.8439 (mt) REVERT: Z 61 VAL cc_start: 0.9268 (t) cc_final: 0.9016 (t) REVERT: Z 96 CYS cc_start: 0.9155 (m) cc_final: 0.8895 (m) REVERT: Z 100 GLU cc_start: 0.8543 (tp30) cc_final: 0.7731 (tp30) REVERT: Z 106 HIS cc_start: 0.8877 (t70) cc_final: 0.8227 (t-90) REVERT: Z 110 GLN cc_start: 0.8678 (mt0) cc_final: 0.8093 (mt0) REVERT: Z 113 VAL cc_start: 0.8294 (t) cc_final: 0.8051 (p) REVERT: Z 114 HIS cc_start: 0.8565 (t-90) cc_final: 0.8253 (t-90) REVERT: Z 120 ASP cc_start: 0.8781 (m-30) cc_final: 0.8514 (m-30) REVERT: Z 124 ILE cc_start: 0.9550 (mt) cc_final: 0.9034 (tp) REVERT: Z 127 LYS cc_start: 0.9322 (mttm) cc_final: 0.8916 (mtpp) REVERT: Z 128 GLU cc_start: 0.9052 (mm-30) cc_final: 0.8480 (mm-30) REVERT: Z 130 MET cc_start: 0.9225 (mmp) cc_final: 0.8792 (tmm) REVERT: Z 132 PHE cc_start: 0.9336 (t80) cc_final: 0.8926 (t80) REVERT: Z 134 ASP cc_start: 0.9183 (m-30) cc_final: 0.8893 (m-30) REVERT: Z 155 ARG cc_start: 0.9075 (ttp-110) cc_final: 0.8491 (ptp-170) REVERT: Z 206 ASP cc_start: 0.7983 (m-30) cc_final: 0.7719 (m-30) REVERT: Z 217 HIS cc_start: 0.6805 (t-90) cc_final: 0.6224 (t-90) REVERT: Z 224 MET cc_start: 0.8511 (ppp) cc_final: 0.8301 (ppp) REVERT: Z 297 ASN cc_start: 0.8349 (t0) cc_final: 0.8140 (t0) REVERT: Z 304 MET cc_start: 0.9605 (mpp) cc_final: 0.9380 (mpp) REVERT: Z 317 LEU cc_start: 0.8145 (mt) cc_final: 0.7881 (mt) REVERT: Z 325 MET cc_start: 0.8083 (mmp) cc_final: 0.7611 (mmp) REVERT: Z 326 GLU cc_start: 0.9307 (pt0) cc_final: 0.8900 (pp20) REVERT: Z 378 ILE cc_start: 0.9256 (mp) cc_final: 0.8645 (tp) REVERT: Z 390 GLN cc_start: 0.8619 (mt0) cc_final: 0.8357 (mt0) REVERT: Z 404 ASN cc_start: 0.8827 (m-40) cc_final: 0.8536 (m-40) REVERT: Z 406 LEU cc_start: 0.9550 (mt) cc_final: 0.9314 (mt) REVERT: Z 431 MET cc_start: 0.7321 (mmt) cc_final: 0.6850 (ptt) REVERT: Z 439 LYS cc_start: 0.9149 (mtpp) cc_final: 0.8779 (mmmm) REVERT: Z 449 GLU cc_start: 0.9167 (mm-30) cc_final: 0.8471 (tp30) REVERT: Z 456 LYS cc_start: 0.9210 (mttt) cc_final: 0.8812 (mttp) REVERT: Z 460 LYS cc_start: 0.9482 (tttt) cc_final: 0.9233 (tttt) REVERT: Z 465 ASP cc_start: 0.8217 (t0) cc_final: 0.7725 (t0) REVERT: Z 469 VAL cc_start: 0.9517 (p) cc_final: 0.9240 (m) REVERT: Z 472 MET cc_start: 0.9278 (mtm) cc_final: 0.8812 (mtm) REVERT: Z 474 GLU cc_start: 0.8963 (mt-10) cc_final: 0.8458 (pp20) REVERT: Z 475 ASP cc_start: 0.8932 (m-30) cc_final: 0.8252 (t70) REVERT: Z 476 GLU cc_start: 0.8867 (tt0) cc_final: 0.8647 (mm-30) REVERT: Z 477 LEU cc_start: 0.9292 (mt) cc_final: 0.9074 (mt) REVERT: Z 479 ASP cc_start: 0.9379 (m-30) cc_final: 0.8773 (m-30) REVERT: Z 514 ARG cc_start: 0.9046 (ttp-170) cc_final: 0.8578 (ptm-80) REVERT: a 34 MET cc_start: 0.8700 (mtp) cc_final: 0.8202 (mtp) REVERT: a 41 LYS cc_start: 0.9064 (pttt) cc_final: 0.8739 (ptpp) REVERT: a 47 VAL cc_start: 0.9166 (t) cc_final: 0.8777 (p) REVERT: a 50 ASP cc_start: 0.7422 (p0) cc_final: 0.7066 (p0) REVERT: a 52 MET cc_start: 0.8482 (ppp) cc_final: 0.8211 (ppp) REVERT: a 81 LYS cc_start: 0.9227 (mttt) cc_final: 0.8800 (mmtt) REVERT: a 104 ILE cc_start: 0.9341 (mt) cc_final: 0.9115 (mt) REVERT: a 108 LEU cc_start: 0.9196 (mt) cc_final: 0.8972 (mt) REVERT: a 111 ARG cc_start: 0.9149 (mmp80) cc_final: 0.8645 (mmt90) REVERT: a 121 HIS cc_start: 0.8819 (t-90) cc_final: 0.8395 (t-90) REVERT: a 123 THR cc_start: 0.9426 (m) cc_final: 0.8988 (m) REVERT: a 156 LEU cc_start: 0.9171 (tp) cc_final: 0.8823 (tp) REVERT: a 176 PHE cc_start: 0.8723 (m-80) cc_final: 0.8502 (m-80) REVERT: a 337 LEU cc_start: 0.7486 (pt) cc_final: 0.7019 (mm) REVERT: a 341 MET cc_start: 0.4623 (mmp) cc_final: 0.3112 (mpp) REVERT: a 397 GLU cc_start: 0.8853 (mp0) cc_final: 0.8500 (mp0) REVERT: a 398 MET cc_start: 0.8948 (mtm) cc_final: 0.8620 (mtm) REVERT: a 400 ARG cc_start: 0.9095 (ptt90) cc_final: 0.8832 (ttp80) REVERT: a 413 LEU cc_start: 0.9231 (mt) cc_final: 0.9001 (pp) REVERT: a 414 GLU cc_start: 0.8686 (tt0) cc_final: 0.8304 (pt0) REVERT: a 425 VAL cc_start: 0.9151 (t) cc_final: 0.8931 (m) REVERT: a 431 ILE cc_start: 0.9215 (mm) cc_final: 0.8442 (tp) REVERT: a 450 GLU cc_start: 0.9079 (mm-30) cc_final: 0.8808 (mm-30) REVERT: a 460 LYS cc_start: 0.9452 (tttt) cc_final: 0.9155 (ptpt) REVERT: a 461 THR cc_start: 0.9326 (m) cc_final: 0.8992 (p) REVERT: a 468 LYS cc_start: 0.8249 (mmtt) cc_final: 0.7996 (mptt) REVERT: a 469 ASP cc_start: 0.7019 (t0) cc_final: 0.6621 (t0) REVERT: a 476 LYS cc_start: 0.9081 (mttt) cc_final: 0.8667 (pttp) REVERT: a 477 LEU cc_start: 0.9087 (tp) cc_final: 0.8794 (pp) REVERT: a 481 HIS cc_start: 0.8657 (m-70) cc_final: 0.8019 (m-70) REVERT: a 485 GLN cc_start: 0.8386 (mt0) cc_final: 0.7641 (mt0) REVERT: a 486 MET cc_start: 0.9292 (tpp) cc_final: 0.8848 (tpp) REVERT: a 503 ASP cc_start: 0.8711 (t70) cc_final: 0.8303 (t0) REVERT: a 525 VAL cc_start: 0.9468 (t) cc_final: 0.9206 (m) REVERT: a 529 LYS cc_start: 0.9428 (mttt) cc_final: 0.8817 (ptpp) REVERT: a 532 LEU cc_start: 0.9109 (tt) cc_final: 0.8663 (tt) REVERT: a 533 GLU cc_start: 0.9221 (mm-30) cc_final: 0.8831 (mm-30) REVERT: a 539 LEU cc_start: 0.9241 (mt) cc_final: 0.8909 (mt) REVERT: a 540 ARG cc_start: 0.8115 (mtp85) cc_final: 0.7648 (mtp-110) REVERT: b 42 MET cc_start: 0.7480 (mmm) cc_final: 0.6818 (mmm) REVERT: b 46 LEU cc_start: 0.8859 (mp) cc_final: 0.8638 (mm) REVERT: b 50 SER cc_start: 0.9154 (m) cc_final: 0.8930 (p) REVERT: b 71 ASN cc_start: 0.8971 (t0) cc_final: 0.8652 (t0) REVERT: b 75 LYS cc_start: 0.9542 (mttt) cc_final: 0.9219 (mttm) REVERT: b 77 LEU cc_start: 0.9427 (tp) cc_final: 0.9207 (tp) REVERT: b 84 GLN cc_start: 0.9149 (tp-100) cc_final: 0.8853 (tp-100) REVERT: b 97 VAL cc_start: 0.9314 (t) cc_final: 0.8881 (m) REVERT: b 98 LEU cc_start: 0.9010 (tp) cc_final: 0.8797 (pp) REVERT: b 101 GLU cc_start: 0.8890 (mm-30) cc_final: 0.7488 (mm-30) REVERT: b 104 ARG cc_start: 0.9349 (mtt-85) cc_final: 0.8901 (mtt-85) REVERT: b 105 GLU cc_start: 0.8705 (mm-30) cc_final: 0.8413 (mm-30) REVERT: b 107 GLU cc_start: 0.8977 (tt0) cc_final: 0.8737 (tt0) REVERT: b 109 LEU cc_start: 0.9339 (mt) cc_final: 0.9107 (mt) REVERT: b 116 HIS cc_start: 0.8559 (t-90) cc_final: 0.8312 (t-90) REVERT: b 122 GLU cc_start: 0.9384 (mt-10) cc_final: 0.8964 (mt-10) REVERT: b 173 PHE cc_start: 0.7294 (m-10) cc_final: 0.6929 (m-10) REVERT: b 347 MET cc_start: 0.7711 (mmp) cc_final: 0.7168 (mmp) REVERT: b 399 ARG cc_start: 0.8637 (ttm170) cc_final: 0.8230 (ttm170) REVERT: b 408 GLU cc_start: 0.8929 (mp0) cc_final: 0.8271 (mp0) REVERT: b 411 MET cc_start: 0.9227 (mtp) cc_final: 0.8801 (mtp) REVERT: b 416 ASP cc_start: 0.9346 (t0) cc_final: 0.9124 (t0) REVERT: b 418 GLU cc_start: 0.9148 (tp30) cc_final: 0.8788 (tp30) REVERT: b 433 PHE cc_start: 0.8852 (t80) cc_final: 0.8572 (t80) REVERT: b 437 LEU cc_start: 0.9544 (mt) cc_final: 0.9241 (mt) REVERT: b 438 ARG cc_start: 0.9431 (mtm110) cc_final: 0.8990 (ttm110) REVERT: b 440 LEU cc_start: 0.9275 (mt) cc_final: 0.8859 (tp) REVERT: b 454 GLU cc_start: 0.8656 (tt0) cc_final: 0.8297 (tt0) REVERT: b 489 GLU cc_start: 0.9009 (mp0) cc_final: 0.8661 (mp0) REVERT: b 494 LYS cc_start: 0.9571 (mmtt) cc_final: 0.9206 (mmtt) REVERT: b 495 ARG cc_start: 0.9090 (ttt90) cc_final: 0.8547 (ttt90) REVERT: d 19 GLU cc_start: 0.8911 (mt-10) cc_final: 0.8489 (mt-10) REVERT: d 35 ILE cc_start: 0.9150 (mm) cc_final: 0.8853 (tp) REVERT: d 54 GLU cc_start: 0.8522 (tt0) cc_final: 0.8268 (mp0) REVERT: d 57 ILE cc_start: 0.9045 (mp) cc_final: 0.8455 (tp) REVERT: d 68 MET cc_start: 0.7604 (ptm) cc_final: 0.7351 (ptm) REVERT: d 71 LEU cc_start: 0.8346 (mt) cc_final: 0.7653 (mt) REVERT: d 76 ARG cc_start: 0.9271 (mtt-85) cc_final: 0.8616 (mpt-90) REVERT: d 80 GLU cc_start: 0.9095 (mt-10) cc_final: 0.8705 (mp0) REVERT: d 85 GLN cc_start: 0.9253 (tp40) cc_final: 0.8344 (tp40) REVERT: d 91 ASP cc_start: 0.7278 (t0) cc_final: 0.6875 (t70) REVERT: d 95 SER cc_start: 0.9087 (m) cc_final: 0.8815 (p) REVERT: d 99 LEU cc_start: 0.9279 (mt) cc_final: 0.9054 (mt) REVERT: d 104 LEU cc_start: 0.9397 (mt) cc_final: 0.8843 (pp) REVERT: d 108 GLU cc_start: 0.9164 (tt0) cc_final: 0.8699 (tt0) REVERT: d 111 LEU cc_start: 0.9370 (mt) cc_final: 0.9167 (mt) REVERT: d 112 ASN cc_start: 0.8845 (m110) cc_final: 0.8591 (m110) REVERT: d 116 HIS cc_start: 0.8568 (t-90) cc_final: 0.7997 (t-90) REVERT: d 119 ILE cc_start: 0.9398 (mt) cc_final: 0.8886 (mt) REVERT: d 182 SER cc_start: 0.8040 (t) cc_final: 0.7528 (p) REVERT: d 319 GLU cc_start: 0.9027 (mp0) cc_final: 0.8696 (pm20) REVERT: d 395 HIS cc_start: 0.9166 (t-90) cc_final: 0.8927 (t-90) REVERT: d 432 MET cc_start: 0.7847 (mmp) cc_final: 0.7515 (mmp) REVERT: d 436 GLN cc_start: 0.9305 (mp10) cc_final: 0.8961 (mp10) REVERT: d 443 PHE cc_start: 0.9039 (t80) cc_final: 0.8329 (t80) REVERT: d 447 LEU cc_start: 0.9155 (mt) cc_final: 0.8600 (mt) REVERT: d 453 THR cc_start: 0.9139 (t) cc_final: 0.8655 (p) REVERT: d 456 GLU cc_start: 0.8872 (mt-10) cc_final: 0.8284 (mt-10) REVERT: d 516 LYS cc_start: 0.9124 (tttt) cc_final: 0.8717 (pttm) REVERT: e 48 LYS cc_start: 0.9464 (mmtp) cc_final: 0.9202 (mmmm) REVERT: e 50 HIS cc_start: 0.8825 (m-70) cc_final: 0.8586 (m90) REVERT: e 94 MET cc_start: 0.9186 (tmm) cc_final: 0.8783 (tmm) REVERT: e 103 LEU cc_start: 0.9462 (mt) cc_final: 0.9209 (mt) REVERT: e 107 LEU cc_start: 0.9499 (tp) cc_final: 0.9211 (mt) REVERT: e 129 LEU cc_start: 0.9091 (mt) cc_final: 0.8869 (mt) REVERT: e 137 ILE cc_start: 0.9248 (mt) cc_final: 0.8971 (pt) REVERT: e 142 HIS cc_start: 0.8122 (t-90) cc_final: 0.7885 (t-90) REVERT: e 151 ASP cc_start: 0.9200 (m-30) cc_final: 0.8768 (m-30) REVERT: e 152 GLU cc_start: 0.9137 (tp30) cc_final: 0.8631 (tm-30) REVERT: e 161 LEU cc_start: 0.9184 (tp) cc_final: 0.8973 (mt) REVERT: e 162 GLU cc_start: 0.9098 (tt0) cc_final: 0.8252 (tp30) REVERT: e 179 PHE cc_start: 0.9327 (m-80) cc_final: 0.9074 (m-80) REVERT: e 182 ARG cc_start: 0.8793 (tmt170) cc_final: 0.8286 (tpt-90) REVERT: e 198 ASP cc_start: 0.8762 (t70) cc_final: 0.8486 (p0) REVERT: e 200 PHE cc_start: 0.9330 (m-80) cc_final: 0.8637 (m-80) REVERT: e 226 MET cc_start: 0.8141 (ppp) cc_final: 0.7775 (ppp) REVERT: e 236 ASP cc_start: 0.8344 (t0) cc_final: 0.8034 (t0) REVERT: e 383 GLN cc_start: 0.6847 (tp40) cc_final: 0.6589 (pm20) REVERT: e 450 MET cc_start: 0.8986 (mtm) cc_final: 0.8176 (mtm) REVERT: e 456 GLU cc_start: 0.9216 (pt0) cc_final: 0.8904 (pp20) REVERT: e 469 PHE cc_start: 0.9071 (m-80) cc_final: 0.8352 (m-80) REVERT: e 472 PHE cc_start: 0.8947 (t80) cc_final: 0.8324 (t80) REVERT: e 476 LEU cc_start: 0.9150 (mt) cc_final: 0.8844 (mt) REVERT: e 481 MET cc_start: 0.9246 (ttt) cc_final: 0.8838 (ttt) REVERT: e 498 LEU cc_start: 0.9378 (mt) cc_final: 0.8922 (mt) REVERT: e 512 VAL cc_start: 0.8318 (t) cc_final: 0.7933 (p) REVERT: e 522 MET cc_start: 0.9152 (mtm) cc_final: 0.8530 (ptp) REVERT: e 537 GLN cc_start: 0.9347 (tt0) cc_final: 0.8859 (mt0) REVERT: g 19 GLN cc_start: 0.8886 (mp10) cc_final: 0.8661 (mp10) REVERT: g 36 ARG cc_start: 0.8499 (tmm160) cc_final: 0.7716 (tmm160) REVERT: g 42 LYS cc_start: 0.9243 (mmmt) cc_final: 0.8881 (mmmt) REVERT: g 44 MET cc_start: 0.8010 (mpp) cc_final: 0.7737 (mpp) REVERT: g 46 LYS cc_start: 0.8213 (mmmm) cc_final: 0.7974 (mmmt) REVERT: g 47 MET cc_start: 0.8072 (mtm) cc_final: 0.7642 (mtm) REVERT: g 62 HIS cc_start: 0.9113 (p-80) cc_final: 0.8796 (p-80) REVERT: g 64 ILE cc_start: 0.9528 (tp) cc_final: 0.9054 (pt) REVERT: g 66 ARG cc_start: 0.9315 (ptm-80) cc_final: 0.8738 (ptm-80) REVERT: g 67 GLU cc_start: 0.9037 (mt-10) cc_final: 0.8409 (mp0) REVERT: g 72 HIS cc_start: 0.7436 (t-90) cc_final: 0.6894 (t-90) REVERT: g 76 LYS cc_start: 0.9333 (mttt) cc_final: 0.8928 (mmtt) REVERT: g 78 MET cc_start: 0.9127 (tmm) cc_final: 0.8798 (tmm) REVERT: g 79 LEU cc_start: 0.9384 (mt) cc_final: 0.9122 (mt) REVERT: g 80 GLU cc_start: 0.8963 (mm-30) cc_final: 0.8510 (mm-30) REVERT: g 117 HIS cc_start: 0.8919 (t-90) cc_final: 0.8346 (t-90) REVERT: g 122 ILE cc_start: 0.9354 (pt) cc_final: 0.8973 (pt) REVERT: g 123 GLN cc_start: 0.9230 (mt0) cc_final: 0.8848 (mm110) REVERT: g 126 LYS cc_start: 0.9489 (mttt) cc_final: 0.9243 (pttt) REVERT: g 127 LYS cc_start: 0.9331 (tppt) cc_final: 0.8950 (tppt) REVERT: g 133 LEU cc_start: 0.9573 (mt) cc_final: 0.9340 (mt) REVERT: g 134 GLU cc_start: 0.9180 (tt0) cc_final: 0.8763 (mt-10) REVERT: g 137 LYS cc_start: 0.9701 (tttt) cc_final: 0.9450 (tmmt) REVERT: g 144 ASP cc_start: 0.8601 (t0) cc_final: 0.8285 (t0) REVERT: g 151 MET cc_start: 0.9317 (mtm) cc_final: 0.8723 (mtm) REVERT: g 355 PHE cc_start: 0.8337 (t80) cc_final: 0.8055 (t80) REVERT: g 359 MET cc_start: 0.2529 (mmp) cc_final: 0.1178 (tpt) REVERT: g 404 ARG cc_start: 0.9485 (ptm-80) cc_final: 0.9158 (ttp80) REVERT: g 407 MET cc_start: 0.9141 (mtp) cc_final: 0.8725 (mtp) REVERT: g 409 SER cc_start: 0.8751 (m) cc_final: 0.8364 (p) REVERT: g 421 MET cc_start: 0.8969 (mmm) cc_final: 0.8340 (tpp) REVERT: g 449 MET cc_start: 0.9168 (mmt) cc_final: 0.8870 (mmp) REVERT: g 454 ARG cc_start: 0.9169 (mtm110) cc_final: 0.8647 (mtm110) REVERT: g 456 LEU cc_start: 0.9073 (mm) cc_final: 0.8841 (mm) REVERT: g 458 GLN cc_start: 0.8573 (mt0) cc_final: 0.8206 (mt0) REVERT: g 459 ASN cc_start: 0.8521 (m-40) cc_final: 0.7838 (m-40) REVERT: g 470 GLN cc_start: 0.9478 (mm110) cc_final: 0.9210 (mm-40) REVERT: g 472 ARG cc_start: 0.9160 (ttm110) cc_final: 0.8739 (tpt170) REVERT: g 501 GLU cc_start: 0.9047 (mt-10) cc_final: 0.8709 (mp0) REVERT: g 506 LYS cc_start: 0.9354 (mmtt) cc_final: 0.8857 (mmmm) REVERT: g 507 GLN cc_start: 0.9363 (pt0) cc_final: 0.8830 (pp30) REVERT: g 512 THR cc_start: 0.9176 (m) cc_final: 0.8949 (p) REVERT: g 521 LEU cc_start: 0.9326 (mm) cc_final: 0.9113 (mm) REVERT: g 522 ARG cc_start: 0.8601 (ttm110) cc_final: 0.8264 (ttm110) REVERT: h 81 LYS cc_start: 0.8777 (mttt) cc_final: 0.8414 (mttm) REVERT: h 107 GLU cc_start: 0.8860 (tp30) cc_final: 0.7405 (tp30) REVERT: h 110 LYS cc_start: 0.9397 (mttt) cc_final: 0.8667 (mttt) REVERT: h 118 GLU cc_start: 0.8934 (mm-30) cc_final: 0.8680 (mm-30) REVERT: h 131 LYS cc_start: 0.9235 (tttp) cc_final: 0.8734 (tttp) REVERT: h 135 LEU cc_start: 0.9338 (mt) cc_final: 0.8870 (mp) REVERT: h 138 GLU cc_start: 0.9217 (mt-10) cc_final: 0.8885 (mt-10) REVERT: h 323 MET cc_start: 0.3829 (mmt) cc_final: 0.3374 (mmt) REVERT: h 406 ASN cc_start: 0.8339 (m-40) cc_final: 0.8032 (m-40) REVERT: h 418 MET cc_start: 0.8852 (tpt) cc_final: 0.7987 (tpt) REVERT: h 419 GLU cc_start: 0.9050 (tt0) cc_final: 0.8662 (tt0) REVERT: h 424 LEU cc_start: 0.9383 (mt) cc_final: 0.9169 (mt) REVERT: h 426 ASP cc_start: 0.9414 (m-30) cc_final: 0.9141 (m-30) REVERT: h 434 LYS cc_start: 0.9083 (mmtp) cc_final: 0.8271 (mmtm) REVERT: h 444 LYS cc_start: 0.9304 (tppt) cc_final: 0.8949 (tppp) REVERT: h 447 GLU cc_start: 0.8838 (tp30) cc_final: 0.8423 (tp30) REVERT: h 451 ARG cc_start: 0.8635 (ptp-170) cc_final: 0.7937 (ptp90) REVERT: h 453 LEU cc_start: 0.8868 (mm) cc_final: 0.8596 (mm) REVERT: h 456 ASN cc_start: 0.8502 (m110) cc_final: 0.8138 (m-40) REVERT: h 460 ASP cc_start: 0.7630 (t0) cc_final: 0.7244 (t0) REVERT: h 478 TRP cc_start: 0.7598 (m-10) cc_final: 0.7113 (m-10) REVERT: h 492 PHE cc_start: 0.9209 (t80) cc_final: 0.8397 (t80) REVERT: h 494 LYS cc_start: 0.8912 (mppt) cc_final: 0.8686 (mptt) REVERT: h 498 GLU cc_start: 0.8593 (mp0) cc_final: 0.8341 (pm20) REVERT: h 503 LYS cc_start: 0.9308 (tppt) cc_final: 0.8619 (tppt) REVERT: h 509 SER cc_start: 0.9234 (m) cc_final: 0.8720 (p) REVERT: h 512 GLU cc_start: 0.9284 (tt0) cc_final: 0.8589 (tm-30) REVERT: h 522 GLU cc_start: 0.7760 (tm-30) cc_final: 0.7466 (tm-30) REVERT: q 27 GLN cc_start: 0.7966 (pp30) cc_final: 0.6828 (pp30) REVERT: q 30 LYS cc_start: 0.8999 (mttt) cc_final: 0.8419 (mttt) REVERT: q 37 GLU cc_start: 0.9022 (pp20) cc_final: 0.8703 (pp20) REVERT: q 38 LEU cc_start: 0.8527 (mt) cc_final: 0.8030 (mt) REVERT: q 40 GLN cc_start: 0.9160 (mm-40) cc_final: 0.8802 (mm-40) REVERT: q 46 MET cc_start: 0.6540 (ttp) cc_final: 0.5935 (ttp) REVERT: q 53 LYS cc_start: 0.7676 (mmtt) cc_final: 0.7334 (mmtm) REVERT: q 56 VAL cc_start: 0.8824 (t) cc_final: 0.8598 (p) REVERT: q 63 ILE cc_start: 0.8357 (mt) cc_final: 0.8148 (mt) REVERT: q 83 LYS cc_start: 0.9469 (mttt) cc_final: 0.9044 (mttm) REVERT: q 87 MET cc_start: 0.8996 (mpp) cc_final: 0.8564 (mmp) REVERT: q 93 LYS cc_start: 0.9067 (tmtt) cc_final: 0.8736 (pttm) REVERT: q 96 MET cc_start: 0.9049 (mmm) cc_final: 0.8301 (mmm) REVERT: q 105 ILE cc_start: 0.9378 (mt) cc_final: 0.9095 (mt) REVERT: q 109 GLU cc_start: 0.8738 (mm-30) cc_final: 0.8158 (mm-30) REVERT: q 120 MET cc_start: 0.8459 (mtm) cc_final: 0.8113 (mtm) REVERT: q 122 LEU cc_start: 0.8122 (tp) cc_final: 0.7669 (tp) REVERT: q 123 SER cc_start: 0.8585 (t) cc_final: 0.8127 (p) REVERT: q 132 ASN cc_start: 0.9172 (m-40) cc_final: 0.8721 (m-40) REVERT: q 133 MET cc_start: 0.9024 (mmp) cc_final: 0.8647 (mmp) REVERT: q 136 LYS cc_start: 0.9295 (mttt) cc_final: 0.8877 (mmtt) REVERT: q 138 THR cc_start: 0.9077 (m) cc_final: 0.8789 (p) REVERT: q 142 LEU cc_start: 0.9407 (mt) cc_final: 0.9127 (pp) REVERT: q 143 ASP cc_start: 0.9192 (m-30) cc_final: 0.8875 (m-30) REVERT: q 167 ILE cc_start: 0.9229 (mm) cc_final: 0.9024 (mm) REVERT: q 213 MET cc_start: 0.7400 (tpp) cc_final: 0.7062 (tpp) REVERT: q 328 GLU cc_start: 0.8599 (mt-10) cc_final: 0.8293 (tm-30) REVERT: q 329 LEU cc_start: 0.9167 (mt) cc_final: 0.8406 (mt) REVERT: q 385 ILE cc_start: 0.8928 (mt) cc_final: 0.8627 (tp) REVERT: q 393 ASN cc_start: 0.8458 (m110) cc_final: 0.8176 (m-40) REVERT: q 409 LYS cc_start: 0.9141 (pttp) cc_final: 0.8563 (ptpp) REVERT: q 428 ILE cc_start: 0.8594 (mt) cc_final: 0.8252 (tt) REVERT: q 452 PHE cc_start: 0.9059 (t80) cc_final: 0.8598 (t80) REVERT: q 461 ARG cc_start: 0.9054 (ptp-170) cc_final: 0.8461 (ptt-90) REVERT: q 469 LEU cc_start: 0.8660 (mm) cc_final: 0.8393 (mm) REVERT: q 477 ASN cc_start: 0.9280 (m-40) cc_final: 0.8949 (m-40) REVERT: q 499 VAL cc_start: 0.8692 (p) cc_final: 0.8389 (m) REVERT: q 510 LYS cc_start: 0.8809 (mtpt) cc_final: 0.8477 (mtpt) REVERT: q 514 GLU cc_start: 0.9017 (mm-30) cc_final: 0.8427 (mp0) REVERT: q 526 PHE cc_start: 0.8921 (t80) cc_final: 0.8547 (t80) REVERT: q 546 MET cc_start: 0.5841 (ttt) cc_final: 0.5448 (ttm) REVERT: z 19 LEU cc_start: 0.9265 (mt) cc_final: 0.8987 (tp) REVERT: z 22 ASN cc_start: 0.9345 (m-40) cc_final: 0.8900 (m-40) REVERT: z 30 GLN cc_start: 0.8519 (tt0) cc_final: 0.7949 (tp40) REVERT: z 40 LYS cc_start: 0.8968 (mmmt) cc_final: 0.8527 (mppt) REVERT: z 45 MET cc_start: 0.7898 (mtm) cc_final: 0.7650 (mtm) REVERT: z 54 LYS cc_start: 0.8802 (mmtm) cc_final: 0.8500 (mmtt) REVERT: z 96 CYS cc_start: 0.9405 (t) cc_final: 0.9157 (t) REVERT: z 103 ARG cc_start: 0.9286 (tmt170) cc_final: 0.8773 (ttp80) REVERT: z 107 ARG cc_start: 0.9188 (ttp-170) cc_final: 0.8906 (ttp80) REVERT: z 108 PHE cc_start: 0.8958 (m-80) cc_final: 0.8673 (m-80) REVERT: z 111 GLU cc_start: 0.7730 (tm-30) cc_final: 0.7217 (tm-30) REVERT: z 114 HIS cc_start: 0.8445 (t-90) cc_final: 0.8011 (t-90) REVERT: z 117 ILE cc_start: 0.9272 (mm) cc_final: 0.8757 (mm) REVERT: z 118 ILE cc_start: 0.9111 (mt) cc_final: 0.8077 (mm) REVERT: z 122 PHE cc_start: 0.8842 (m-10) cc_final: 0.8388 (m-10) REVERT: z 124 ILE cc_start: 0.9479 (mm) cc_final: 0.9105 (mm) REVERT: z 126 ARG cc_start: 0.9437 (ttp80) cc_final: 0.8724 (tmm-80) REVERT: z 127 LYS cc_start: 0.9485 (mmmt) cc_final: 0.9239 (mmmm) REVERT: z 128 GLU cc_start: 0.9123 (mm-30) cc_final: 0.8665 (mm-30) REVERT: z 130 MET cc_start: 0.9436 (mmp) cc_final: 0.9227 (tpp) REVERT: z 134 ASP cc_start: 0.9193 (m-30) cc_final: 0.8990 (m-30) REVERT: z 147 ARG cc_start: 0.8933 (ppt170) cc_final: 0.8646 (ttp80) REVERT: z 149 PHE cc_start: 0.8869 (m-80) cc_final: 0.8552 (m-80) REVERT: z 158 LEU cc_start: 0.9313 (tp) cc_final: 0.9058 (tp) REVERT: z 161 LYS cc_start: 0.8254 (mmtt) cc_final: 0.7913 (mmtt) REVERT: z 170 LEU cc_start: 0.9556 (mt) cc_final: 0.9301 (mt) REVERT: z 197 MET cc_start: 0.8148 (mtp) cc_final: 0.7551 (mtp) REVERT: z 279 ASP cc_start: 0.8080 (m-30) cc_final: 0.7827 (m-30) REVERT: z 291 LYS cc_start: 0.8457 (tppt) cc_final: 0.8210 (tppt) REVERT: z 312 HIS cc_start: 0.9103 (m90) cc_final: 0.8718 (m-70) REVERT: z 377 THR cc_start: 0.8157 (m) cc_final: 0.7863 (m) REVERT: z 392 LYS cc_start: 0.9142 (tmmt) cc_final: 0.8890 (tmmt) REVERT: z 404 ASN cc_start: 0.9392 (m-40) cc_final: 0.9064 (m-40) REVERT: z 407 LYS cc_start: 0.8872 (ptpp) cc_final: 0.8592 (pttm) REVERT: z 408 ASP cc_start: 0.8699 (t0) cc_final: 0.8208 (t70) REVERT: z 412 ILE cc_start: 0.8851 (mt) cc_final: 0.8177 (mt) REVERT: z 439 LYS cc_start: 0.9269 (ttmt) cc_final: 0.8673 (tptp) REVERT: z 452 LEU cc_start: 0.9039 (mt) cc_final: 0.8669 (mt) REVERT: z 454 ILE cc_start: 0.8813 (mm) cc_final: 0.8511 (mt) REVERT: z 456 LYS cc_start: 0.9560 (mttp) cc_final: 0.9117 (mttt) REVERT: z 457 THR cc_start: 0.9303 (m) cc_final: 0.9077 (p) REVERT: z 460 LYS cc_start: 0.9470 (tttt) cc_final: 0.8985 (tmtt) REVERT: z 475 ASP cc_start: 0.9187 (t70) cc_final: 0.8942 (t70) REVERT: z 487 ARG cc_start: 0.6713 (ptt180) cc_final: 0.6450 (ptt180) REVERT: z 495 ILE cc_start: 0.8142 (mm) cc_final: 0.7852 (mm) REVERT: z 507 TRP cc_start: 0.7852 (m100) cc_final: 0.7447 (m100) REVERT: z 514 ARG cc_start: 0.9301 (ttt180) cc_final: 0.8532 (ptm-80) REVERT: z 515 ASN cc_start: 0.9345 (m-40) cc_final: 0.9022 (m-40) outliers start: 0 outliers final: 0 residues processed: 2216 average time/residue: 0.6436 time to fit residues: 2363.2422 Evaluate side-chains 2015 residues out of total 7249 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2015 time to evaluate : 5.534 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 849 random chunks: chunk 276 optimal weight: 0.2980 chunk 739 optimal weight: 2.9990 chunk 162 optimal weight: 9.9990 chunk 481 optimal weight: 7.9990 chunk 202 optimal weight: 1.9990 chunk 821 optimal weight: 1.9990 chunk 681 optimal weight: 0.0770 chunk 380 optimal weight: 9.9990 chunk 68 optimal weight: 4.9990 chunk 271 optimal weight: 5.9990 chunk 431 optimal weight: 2.9990 overall best weight: 1.4744 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 89 GLN A 363 GLN A 417 ASN A 485 GLN ** A 499 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 509 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 536 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 188 GLN G 405 ASN ** G 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 291 ASN Q 91 GLN Z 461 ASN ** d 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 424 HIS ** e 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 543 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 24 ASN g 195 ASN h 21 GLN ** h 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 456 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 235 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 221 HIS Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6877 moved from start: 0.5590 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.087 66347 Z= 0.173 Angle : 0.566 13.881 89493 Z= 0.295 Chirality : 0.043 0.425 10696 Planarity : 0.003 0.043 11542 Dihedral : 3.970 20.512 9070 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 14.62 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.22 % Favored : 96.68 % Rotamer: Outliers : 0.01 % Allowed : 1.48 % Favored : 98.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.01 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.94 (0.09), residues: 8544 helix: 1.73 (0.08), residues: 4347 sheet: 0.05 (0.18), residues: 838 loop : -0.67 (0.11), residues: 3359 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP g 500 HIS 0.019 0.001 HIS z 221 PHE 0.028 0.002 PHE b 298 TYR 0.039 0.002 TYR z 366 ARG 0.009 0.001 ARG H 402 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2224 residues out of total 7249 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2223 time to evaluate : 5.601 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 19 LYS cc_start: 0.8884 (ttmt) cc_final: 0.8611 (ttmt) REVERT: A 23 ASP cc_start: 0.9099 (p0) cc_final: 0.8810 (p0) REVERT: A 24 ASP cc_start: 0.8969 (m-30) cc_final: 0.8575 (m-30) REVERT: A 27 ASN cc_start: 0.8866 (m110) cc_final: 0.8612 (m110) REVERT: A 28 GLN cc_start: 0.8926 (mt0) cc_final: 0.8353 (mm-40) REVERT: A 30 VAL cc_start: 0.9082 (t) cc_final: 0.8629 (t) REVERT: A 34 MET cc_start: 0.8829 (mtp) cc_final: 0.8078 (mtp) REVERT: A 41 LYS cc_start: 0.9449 (mtpt) cc_final: 0.9010 (mtmm) REVERT: A 52 MET cc_start: 0.7863 (ttm) cc_final: 0.7164 (ttm) REVERT: A 53 LEU cc_start: 0.8213 (mp) cc_final: 0.7867 (mm) REVERT: A 65 ASP cc_start: 0.8339 (t70) cc_final: 0.8101 (t0) REVERT: A 70 LEU cc_start: 0.9442 (mt) cc_final: 0.9226 (mt) REVERT: A 86 LEU cc_start: 0.8863 (tp) cc_final: 0.8387 (tp) REVERT: A 90 GLN cc_start: 0.8902 (mm110) cc_final: 0.8366 (mm110) REVERT: A 107 GLU cc_start: 0.8516 (tp30) cc_final: 0.7091 (tp30) REVERT: A 111 ARG cc_start: 0.8479 (mtt-85) cc_final: 0.7335 (mmt90) REVERT: A 117 LYS cc_start: 0.9191 (mtmt) cc_final: 0.8920 (mtmm) REVERT: A 121 HIS cc_start: 0.8756 (t-90) cc_final: 0.8197 (t-90) REVERT: A 123 THR cc_start: 0.9122 (m) cc_final: 0.8665 (m) REVERT: A 131 VAL cc_start: 0.9440 (t) cc_final: 0.8580 (t) REVERT: A 134 ARG cc_start: 0.9316 (ptp-110) cc_final: 0.9031 (ptt-90) REVERT: A 164 MET cc_start: 0.7593 (mtt) cc_final: 0.7176 (mtt) REVERT: A 175 PHE cc_start: 0.8849 (t80) cc_final: 0.8258 (t80) REVERT: A 176 PHE cc_start: 0.8888 (m-80) cc_final: 0.8440 (m-80) REVERT: A 182 ASP cc_start: 0.9269 (t0) cc_final: 0.8931 (m-30) REVERT: A 198 TYR cc_start: 0.7683 (m-80) cc_final: 0.7142 (m-80) REVERT: A 256 MET cc_start: 0.5259 (tmm) cc_final: 0.4811 (mmt) REVERT: A 309 GLU cc_start: 0.9443 (mm-30) cc_final: 0.8984 (pt0) REVERT: A 310 PHE cc_start: 0.9153 (m-10) cc_final: 0.8851 (m-10) REVERT: A 359 ASP cc_start: 0.8905 (m-30) cc_final: 0.8465 (t0) REVERT: A 403 HIS cc_start: 0.8717 (m90) cc_final: 0.8314 (m90) REVERT: A 415 SER cc_start: 0.9009 (m) cc_final: 0.8554 (p) REVERT: A 418 VAL cc_start: 0.8728 (m) cc_final: 0.8514 (t) REVERT: A 444 GLU cc_start: 0.9062 (mt-10) cc_final: 0.8790 (mp0) REVERT: A 445 GLN cc_start: 0.8466 (tt0) cc_final: 0.8014 (tt0) REVERT: A 456 LEU cc_start: 0.9137 (mt) cc_final: 0.8933 (mt) REVERT: A 458 ILE cc_start: 0.9442 (mm) cc_final: 0.9193 (mm) REVERT: A 460 LYS cc_start: 0.9515 (tttt) cc_final: 0.9116 (ttpp) REVERT: A 461 THR cc_start: 0.8675 (m) cc_final: 0.8092 (t) REVERT: A 465 ASN cc_start: 0.8847 (m-40) cc_final: 0.8529 (m-40) REVERT: A 468 LYS cc_start: 0.9007 (mmtt) cc_final: 0.8587 (mmtm) REVERT: A 472 GLU cc_start: 0.9132 (mm-30) cc_final: 0.8326 (mm-30) REVERT: A 473 LEU cc_start: 0.9576 (mm) cc_final: 0.9344 (mm) REVERT: A 476 LYS cc_start: 0.9308 (mttt) cc_final: 0.8808 (mttt) REVERT: A 481 HIS cc_start: 0.8576 (m-70) cc_final: 0.8217 (m-70) REVERT: A 486 MET cc_start: 0.9190 (ttm) cc_final: 0.8641 (tmm) REVERT: A 490 GLU cc_start: 0.8016 (mt-10) cc_final: 0.7673 (mp0) REVERT: A 497 TYR cc_start: 0.7559 (t80) cc_final: 0.7182 (t80) REVERT: A 533 GLU cc_start: 0.9142 (tp30) cc_final: 0.8497 (tp30) REVERT: B 23 PHE cc_start: 0.8605 (m-80) cc_final: 0.8004 (m-80) REVERT: B 40 LYS cc_start: 0.8672 (mmmt) cc_final: 0.8452 (mmmm) REVERT: B 44 LYS cc_start: 0.8234 (tttp) cc_final: 0.7910 (tmtt) REVERT: B 57 THR cc_start: 0.8638 (m) cc_final: 0.8369 (t) REVERT: B 63 ILE cc_start: 0.9537 (mt) cc_final: 0.9306 (mt) REVERT: B 66 SER cc_start: 0.9089 (m) cc_final: 0.8804 (p) REVERT: B 69 LEU cc_start: 0.8304 (mt) cc_final: 0.8076 (mt) REVERT: B 75 LYS cc_start: 0.9327 (mttm) cc_final: 0.8868 (mttm) REVERT: B 97 VAL cc_start: 0.9176 (t) cc_final: 0.8824 (t) REVERT: B 98 LEU cc_start: 0.9233 (tp) cc_final: 0.8820 (pp) REVERT: B 99 SER cc_start: 0.9633 (m) cc_final: 0.9280 (p) REVERT: B 101 GLU cc_start: 0.9017 (mm-30) cc_final: 0.8308 (mm-30) REVERT: B 132 LEU cc_start: 0.9439 (mt) cc_final: 0.9205 (tp) REVERT: B 148 MET cc_start: 0.6928 (ptt) cc_final: 0.6698 (ptt) REVERT: B 155 HIS cc_start: 0.8192 (m90) cc_final: 0.7625 (t70) REVERT: B 212 PHE cc_start: 0.8063 (t80) cc_final: 0.7350 (t80) REVERT: B 353 PHE cc_start: 0.7267 (m-80) cc_final: 0.6378 (m-80) REVERT: B 354 LEU cc_start: 0.8108 (tp) cc_final: 0.7758 (tp) REVERT: B 356 PHE cc_start: 0.8254 (m-10) cc_final: 0.7736 (m-10) REVERT: B 409 MET cc_start: 0.8874 (mmp) cc_final: 0.8624 (mmp) REVERT: B 431 GLU cc_start: 0.9219 (pt0) cc_final: 0.8931 (pp20) REVERT: B 440 LEU cc_start: 0.9554 (tt) cc_final: 0.9257 (tt) REVERT: B 452 SER cc_start: 0.8818 (p) cc_final: 0.8572 (m) REVERT: B 458 LYS cc_start: 0.9109 (mttt) cc_final: 0.8613 (mmmt) REVERT: B 492 LYS cc_start: 0.9265 (tttt) cc_final: 0.8835 (mppt) REVERT: B 495 ARG cc_start: 0.9144 (ttt180) cc_final: 0.8048 (ttm-80) REVERT: B 499 SER cc_start: 0.9543 (t) cc_final: 0.9235 (p) REVERT: D 18 GLN cc_start: 0.8512 (pp30) cc_final: 0.7960 (pm20) REVERT: D 42 LYS cc_start: 0.8376 (mmtt) cc_final: 0.7938 (mmtt) REVERT: D 44 MET cc_start: 0.8392 (mmp) cc_final: 0.8009 (mmp) REVERT: D 47 MET cc_start: 0.7849 (tpt) cc_final: 0.7526 (tpt) REVERT: D 48 ILE cc_start: 0.8871 (mp) cc_final: 0.8644 (mm) REVERT: D 59 ASN cc_start: 0.8146 (p0) cc_final: 0.6494 (t0) REVERT: D 77 MET cc_start: 0.8983 (mmp) cc_final: 0.8718 (mmp) REVERT: D 80 GLU cc_start: 0.9164 (mt-10) cc_final: 0.8785 (mt-10) REVERT: D 85 GLN cc_start: 0.8940 (tp40) cc_final: 0.7019 (tp40) REVERT: D 91 ASP cc_start: 0.6574 (t0) cc_final: 0.6259 (t0) REVERT: D 97 VAL cc_start: 0.9569 (m) cc_final: 0.9274 (p) REVERT: D 99 LEU cc_start: 0.9179 (mt) cc_final: 0.8896 (mt) REVERT: D 103 LEU cc_start: 0.9464 (mt) cc_final: 0.9232 (mt) REVERT: D 112 ASN cc_start: 0.8832 (m-40) cc_final: 0.8584 (m-40) REVERT: D 113 LYS cc_start: 0.9310 (mttt) cc_final: 0.9066 (mttt) REVERT: D 115 ILE cc_start: 0.8471 (mp) cc_final: 0.8245 (mp) REVERT: D 129 LYS cc_start: 0.9344 (mtmm) cc_final: 0.9038 (mttt) REVERT: D 137 GLU cc_start: 0.9337 (tm-30) cc_final: 0.8661 (tm-30) REVERT: D 138 MET cc_start: 0.8959 (mmp) cc_final: 0.8461 (mmm) REVERT: D 395 HIS cc_start: 0.9336 (t70) cc_final: 0.9102 (t70) REVERT: D 423 ARG cc_start: 0.9622 (ptm160) cc_final: 0.9326 (ptt180) REVERT: D 424 ARG cc_start: 0.9360 (tpm170) cc_final: 0.9119 (tpp-160) REVERT: D 425 LEU cc_start: 0.9337 (mt) cc_final: 0.9114 (mt) REVERT: D 427 LYS cc_start: 0.9156 (tttt) cc_final: 0.8770 (mtmt) REVERT: D 428 GLU cc_start: 0.9078 (tm-30) cc_final: 0.8822 (tm-30) REVERT: D 432 MET cc_start: 0.9246 (tpp) cc_final: 0.9027 (tpp) REVERT: D 441 GLN cc_start: 0.9075 (tp40) cc_final: 0.8493 (tp40) REVERT: D 442 GLU cc_start: 0.9218 (mm-30) cc_final: 0.8112 (mm-30) REVERT: D 447 LEU cc_start: 0.9092 (mt) cc_final: 0.8670 (mt) REVERT: D 456 GLU cc_start: 0.8812 (tp30) cc_final: 0.8153 (tp30) REVERT: D 464 LYS cc_start: 0.9108 (ttpp) cc_final: 0.8867 (ttpp) REVERT: D 499 GLN cc_start: 0.8983 (tt0) cc_final: 0.8268 (tm-30) REVERT: D 510 LEU cc_start: 0.9242 (mm) cc_final: 0.8945 (mp) REVERT: D 513 GLU cc_start: 0.9082 (tm-30) cc_final: 0.8448 (tp30) REVERT: D 516 LYS cc_start: 0.9033 (mtmt) cc_final: 0.8715 (mtpt) REVERT: D 519 LEU cc_start: 0.9291 (mt) cc_final: 0.8831 (mt) REVERT: D 520 ARG cc_start: 0.8181 (mtp85) cc_final: 0.6583 (mtp85) REVERT: D 521 ILE cc_start: 0.8807 (mt) cc_final: 0.8473 (tp) REVERT: D 522 ASP cc_start: 0.8680 (t70) cc_final: 0.7795 (p0) REVERT: E 93 GLN cc_start: 0.9084 (tp-100) cc_final: 0.8717 (tp40) REVERT: E 113 ASP cc_start: 0.8501 (t70) cc_final: 0.8254 (m-30) REVERT: E 125 LEU cc_start: 0.9058 (tp) cc_final: 0.8734 (tp) REVERT: E 135 GLU cc_start: 0.9260 (mt-10) cc_final: 0.8862 (mt-10) REVERT: E 137 ILE cc_start: 0.9463 (tp) cc_final: 0.9111 (pt) REVERT: E 142 HIS cc_start: 0.8612 (t-90) cc_final: 0.7873 (t-90) REVERT: E 145 LYS cc_start: 0.9543 (mmtt) cc_final: 0.9190 (mmtt) REVERT: E 152 GLU cc_start: 0.9109 (tm-30) cc_final: 0.8704 (tm-30) REVERT: E 160 LYS cc_start: 0.9435 (tptp) cc_final: 0.8918 (mmtm) REVERT: E 161 LEU cc_start: 0.9122 (mt) cc_final: 0.8723 (mt) REVERT: E 162 GLU cc_start: 0.9185 (tt0) cc_final: 0.8695 (tm-30) REVERT: E 163 GLU cc_start: 0.9107 (mt-10) cc_final: 0.8794 (mt-10) REVERT: E 198 ASP cc_start: 0.8321 (m-30) cc_final: 0.7971 (p0) REVERT: E 306 PHE cc_start: 0.6215 (m-80) cc_final: 0.5376 (m-10) REVERT: E 421 ARG cc_start: 0.9069 (mmt90) cc_final: 0.8868 (mmm-85) REVERT: E 450 MET cc_start: 0.9100 (ptp) cc_final: 0.8809 (ptp) REVERT: E 457 GLU cc_start: 0.9132 (mp0) cc_final: 0.8679 (mp0) REVERT: E 461 GLN cc_start: 0.9234 (mm110) cc_final: 0.8469 (mp10) REVERT: E 481 MET cc_start: 0.8730 (mtp) cc_final: 0.8256 (mtp) REVERT: E 485 GLU cc_start: 0.8667 (tt0) cc_final: 0.8370 (tt0) REVERT: E 489 LEU cc_start: 0.9409 (mm) cc_final: 0.9129 (mt) REVERT: E 498 LEU cc_start: 0.9398 (mm) cc_final: 0.8766 (pp) REVERT: E 499 LYS cc_start: 0.9250 (mttt) cc_final: 0.8609 (mttt) REVERT: E 515 LEU cc_start: 0.8648 (tp) cc_final: 0.8292 (tt) REVERT: E 520 ASN cc_start: 0.6857 (p0) cc_final: 0.6181 (p0) REVERT: E 522 MET cc_start: 0.8423 (mmt) cc_final: 0.7701 (mmt) REVERT: E 524 GLU cc_start: 0.8798 (pp20) cc_final: 0.8290 (pp20) REVERT: E 526 PHE cc_start: 0.8889 (m-80) cc_final: 0.8266 (m-80) REVERT: E 537 GLN cc_start: 0.8869 (mt0) cc_final: 0.8327 (mt0) REVERT: E 538 ILE cc_start: 0.9611 (mm) cc_final: 0.9391 (tp) REVERT: E 543 GLN cc_start: 0.9186 (pp30) cc_final: 0.8808 (pp30) REVERT: E 548 ILE cc_start: 0.9196 (mt) cc_final: 0.8807 (mm) REVERT: E 550 LYS cc_start: 0.8788 (pttt) cc_final: 0.8320 (pttt) REVERT: E 552 ASP cc_start: 0.7664 (m-30) cc_final: 0.6809 (m-30) REVERT: E 554 VAL cc_start: 0.9105 (t) cc_final: 0.8781 (p) REVERT: G 19 GLN cc_start: 0.8986 (mp10) cc_final: 0.8608 (mp10) REVERT: G 29 LYS cc_start: 0.6896 (tttt) cc_final: 0.6611 (ttpt) REVERT: G 44 MET cc_start: 0.8350 (mmm) cc_final: 0.7624 (mmm) REVERT: G 57 LEU cc_start: 0.8531 (mt) cc_final: 0.7994 (mm) REVERT: G 62 HIS cc_start: 0.8125 (t70) cc_final: 0.7897 (t70) REVERT: G 66 ARG cc_start: 0.9144 (ttp-170) cc_final: 0.8941 (ttp-170) REVERT: G 67 GLU cc_start: 0.8552 (tp30) cc_final: 0.8298 (tp30) REVERT: G 72 HIS cc_start: 0.7976 (t-90) cc_final: 0.7590 (t-90) REVERT: G 78 MET cc_start: 0.9300 (mtm) cc_final: 0.8899 (ptm) REVERT: G 98 ILE cc_start: 0.9440 (mt) cc_final: 0.9229 (pt) REVERT: G 99 LEU cc_start: 0.8930 (tp) cc_final: 0.8638 (tp) REVERT: G 102 GLU cc_start: 0.9053 (mm-30) cc_final: 0.8433 (mm-30) REVERT: G 106 GLN cc_start: 0.9152 (mm-40) cc_final: 0.8860 (mm-40) REVERT: G 107 CYS cc_start: 0.9099 (p) cc_final: 0.8650 (p) REVERT: G 112 ILE cc_start: 0.8784 (tp) cc_final: 0.8326 (tp) REVERT: G 113 GLU cc_start: 0.8691 (mp0) cc_final: 0.8392 (mp0) REVERT: G 114 LYS cc_start: 0.9404 (mmtp) cc_final: 0.8930 (mptt) REVERT: G 117 HIS cc_start: 0.8575 (t-90) cc_final: 0.8114 (t-90) REVERT: G 122 ILE cc_start: 0.8804 (pt) cc_final: 0.8120 (tp) REVERT: G 123 GLN cc_start: 0.9271 (mt0) cc_final: 0.8684 (mm-40) REVERT: G 125 LEU cc_start: 0.8720 (mt) cc_final: 0.8409 (mt) REVERT: G 133 LEU cc_start: 0.9476 (mt) cc_final: 0.9259 (mt) REVERT: G 134 GLU cc_start: 0.9182 (mt-10) cc_final: 0.8779 (tm-30) REVERT: G 137 LYS cc_start: 0.9305 (tptp) cc_final: 0.8996 (tptp) REVERT: G 167 TRP cc_start: 0.8258 (m-90) cc_final: 0.7908 (m-10) REVERT: G 177 ASP cc_start: 0.9136 (m-30) cc_final: 0.8882 (t0) REVERT: G 404 ARG cc_start: 0.9070 (ttt-90) cc_final: 0.8715 (tpp80) REVERT: G 421 MET cc_start: 0.9560 (tpt) cc_final: 0.8327 (tpt) REVERT: G 425 VAL cc_start: 0.9495 (t) cc_final: 0.9140 (p) REVERT: G 426 LYS cc_start: 0.9041 (tppt) cc_final: 0.8494 (tptp) REVERT: G 429 GLU cc_start: 0.9031 (mt-10) cc_final: 0.8796 (mt-10) REVERT: G 439 GLN cc_start: 0.9212 (pt0) cc_final: 0.8752 (pp30) REVERT: G 447 ASP cc_start: 0.8901 (t70) cc_final: 0.8108 (t70) REVERT: G 449 MET cc_start: 0.9090 (mmp) cc_final: 0.8802 (mmm) REVERT: G 454 ARG cc_start: 0.9153 (ttm110) cc_final: 0.8611 (mtm110) REVERT: G 458 GLN cc_start: 0.9309 (tp-100) cc_final: 0.9012 (tp-100) REVERT: G 459 ASN cc_start: 0.9067 (m-40) cc_final: 0.8673 (m-40) REVERT: G 470 GLN cc_start: 0.9145 (mt0) cc_final: 0.8665 (mt0) REVERT: G 488 LYS cc_start: 0.8773 (mttt) cc_final: 0.8560 (tttt) REVERT: G 494 MET cc_start: 0.8148 (mmp) cc_final: 0.7604 (mmp) REVERT: G 511 LYS cc_start: 0.9443 (pttp) cc_final: 0.9148 (ptmm) REVERT: G 515 GLU cc_start: 0.8700 (mt-10) cc_final: 0.8449 (mt-10) REVERT: G 516 SER cc_start: 0.9013 (t) cc_final: 0.8570 (p) REVERT: G 525 ASP cc_start: 0.7744 (p0) cc_final: 0.6948 (t0) REVERT: G 526 ILE cc_start: 0.8739 (mp) cc_final: 0.8381 (mm) REVERT: H 23 LYS cc_start: 0.8393 (ptmt) cc_final: 0.7756 (tttt) REVERT: H 37 GLN cc_start: 0.9038 (tm-30) cc_final: 0.8763 (tm-30) REVERT: H 41 LYS cc_start: 0.9140 (tmtt) cc_final: 0.8514 (tptt) REVERT: H 49 SER cc_start: 0.7736 (m) cc_final: 0.7266 (t) REVERT: H 107 GLU cc_start: 0.8749 (tp30) cc_final: 0.7704 (tp30) REVERT: H 108 LEU cc_start: 0.9364 (mt) cc_final: 0.9153 (mt) REVERT: H 109 MET cc_start: 0.9253 (mmm) cc_final: 0.8712 (mmm) REVERT: H 110 LYS cc_start: 0.8848 (mtpp) cc_final: 0.8260 (mtpp) REVERT: H 113 LYS cc_start: 0.9164 (tttt) cc_final: 0.8576 (ttpp) REVERT: H 116 LEU cc_start: 0.9545 (mp) cc_final: 0.9330 (mt) REVERT: H 126 MET cc_start: 0.8859 (mtm) cc_final: 0.8349 (tmm) REVERT: H 130 ARG cc_start: 0.8899 (mtt180) cc_final: 0.8219 (ttm110) REVERT: H 138 GLU cc_start: 0.9202 (pt0) cc_final: 0.8776 (pp20) REVERT: H 355 MET cc_start: 0.8247 (tpt) cc_final: 0.7992 (tpp) REVERT: H 398 MET cc_start: 0.5909 (mmp) cc_final: 0.5641 (mmm) REVERT: H 406 ASN cc_start: 0.8167 (m-40) cc_final: 0.6888 (p0) REVERT: H 408 LEU cc_start: 0.8836 (mm) cc_final: 0.8362 (mm) REVERT: H 422 LYS cc_start: 0.9413 (tptm) cc_final: 0.8792 (tppt) REVERT: H 424 LEU cc_start: 0.9521 (mt) cc_final: 0.9279 (mt) REVERT: H 426 ASP cc_start: 0.9265 (m-30) cc_final: 0.8597 (m-30) REVERT: H 437 MET cc_start: 0.8056 (ttt) cc_final: 0.7753 (tpp) REVERT: H 446 LEU cc_start: 0.9407 (mt) cc_final: 0.9052 (mt) REVERT: H 452 GLN cc_start: 0.9125 (mt0) cc_final: 0.8294 (mm-40) REVERT: H 455 GLU cc_start: 0.9032 (mt-10) cc_final: 0.8585 (mt-10) REVERT: H 460 ASP cc_start: 0.8532 (t70) cc_final: 0.7998 (t0) REVERT: H 463 GLU cc_start: 0.9046 (tt0) cc_final: 0.8345 (tt0) REVERT: H 470 LEU cc_start: 0.9602 (tt) cc_final: 0.9349 (pp) REVERT: H 483 PHE cc_start: 0.9179 (p90) cc_final: 0.8864 (p90) REVERT: H 504 ILE cc_start: 0.9189 (mt) cc_final: 0.8819 (pt) REVERT: H 508 ASN cc_start: 0.9166 (m110) cc_final: 0.8849 (m110) REVERT: H 515 ASN cc_start: 0.8593 (m-40) cc_final: 0.8377 (t0) REVERT: Q 14 PHE cc_start: 0.7492 (m-80) cc_final: 0.7216 (m-80) REVERT: Q 30 LYS cc_start: 0.9231 (tttt) cc_final: 0.8900 (ptmm) REVERT: Q 42 CYS cc_start: 0.8291 (p) cc_final: 0.7643 (p) REVERT: Q 72 LEU cc_start: 0.9325 (mt) cc_final: 0.8833 (mt) REVERT: Q 74 GLU cc_start: 0.8851 (mt-10) cc_final: 0.8172 (mt-10) REVERT: Q 77 ILE cc_start: 0.8294 (mt) cc_final: 0.8017 (mt) REVERT: Q 83 LYS cc_start: 0.9282 (mttm) cc_final: 0.8781 (mttp) REVERT: Q 92 GLN cc_start: 0.8865 (mm110) cc_final: 0.8097 (mm110) REVERT: Q 93 LYS cc_start: 0.9191 (tptt) cc_final: 0.8894 (tmtt) REVERT: Q 95 ASP cc_start: 0.9089 (t0) cc_final: 0.8189 (t0) REVERT: Q 96 MET cc_start: 0.8308 (mmp) cc_final: 0.7695 (mmm) REVERT: Q 104 MET cc_start: 0.9018 (mmm) cc_final: 0.8637 (mmp) REVERT: Q 117 LEU cc_start: 0.9586 (mt) cc_final: 0.9137 (mt) REVERT: Q 120 MET cc_start: 0.9003 (mtm) cc_final: 0.8675 (tpp) REVERT: Q 122 LEU cc_start: 0.8440 (mt) cc_final: 0.8195 (mt) REVERT: Q 126 GLU cc_start: 0.9136 (pt0) cc_final: 0.8652 (pp20) REVERT: Q 127 ILE cc_start: 0.9249 (mt) cc_final: 0.8675 (tp) REVERT: Q 129 GLN cc_start: 0.8851 (tt0) cc_final: 0.8469 (tt0) REVERT: Q 136 LYS cc_start: 0.9552 (mmmm) cc_final: 0.9312 (mmmt) REVERT: Q 162 MET cc_start: 0.8564 (tpt) cc_final: 0.8340 (tpt) REVERT: Q 164 LYS cc_start: 0.9347 (tttt) cc_final: 0.8952 (ptmt) REVERT: Q 166 VAL cc_start: 0.9451 (p) cc_final: 0.9131 (m) REVERT: Q 171 LYS cc_start: 0.9059 (mmmt) cc_final: 0.8023 (mtpp) REVERT: Q 175 GLU cc_start: 0.9033 (pm20) cc_final: 0.8602 (mp0) REVERT: Q 180 GLU cc_start: 0.9017 (tp30) cc_final: 0.8374 (tm-30) REVERT: Q 184 GLU cc_start: 0.9171 (tp30) cc_final: 0.8860 (mm-30) REVERT: Q 190 LEU cc_start: 0.9098 (mt) cc_final: 0.8836 (pp) REVERT: Q 205 ASP cc_start: 0.9351 (m-30) cc_final: 0.8933 (t0) REVERT: Q 226 MET cc_start: 0.8718 (ppp) cc_final: 0.8357 (tmm) REVERT: Q 299 ILE cc_start: 0.9672 (mt) cc_final: 0.9330 (tp) REVERT: Q 371 PHE cc_start: 0.8156 (m-80) cc_final: 0.7442 (m-80) REVERT: Q 384 ILE cc_start: 0.9302 (mt) cc_final: 0.8887 (tp) REVERT: Q 402 ASP cc_start: 0.9427 (t70) cc_final: 0.9207 (t70) REVERT: Q 426 THR cc_start: 0.9339 (p) cc_final: 0.9096 (p) REVERT: Q 427 GLU cc_start: 0.9083 (mp0) cc_final: 0.8832 (mp0) REVERT: Q 430 LEU cc_start: 0.9049 (mt) cc_final: 0.8811 (mt) REVERT: Q 445 LEU cc_start: 0.9238 (mt) cc_final: 0.8814 (mt) REVERT: Q 465 GLU cc_start: 0.9029 (tt0) cc_final: 0.8820 (tt0) REVERT: Q 475 LEU cc_start: 0.9230 (mp) cc_final: 0.8991 (mm) REVERT: Q 477 ASN cc_start: 0.9106 (m-40) cc_final: 0.8582 (m-40) REVERT: Q 510 LYS cc_start: 0.7708 (mptt) cc_final: 0.7453 (mmtt) REVERT: Q 515 GLU cc_start: 0.8531 (mp0) cc_final: 0.8281 (pm20) REVERT: Q 525 LYS cc_start: 0.9022 (mtpt) cc_final: 0.8805 (mtpt) REVERT: Q 530 VAL cc_start: 0.9213 (t) cc_final: 0.8745 (m) REVERT: Q 533 GLU cc_start: 0.9057 (mm-30) cc_final: 0.8712 (tm-30) REVERT: Z 30 GLN cc_start: 0.8950 (tt0) cc_final: 0.8283 (tp40) REVERT: Z 34 GLU cc_start: 0.9068 (tt0) cc_final: 0.8432 (pt0) REVERT: Z 61 VAL cc_start: 0.9249 (t) cc_final: 0.8964 (t) REVERT: Z 96 CYS cc_start: 0.9143 (m) cc_final: 0.8870 (m) REVERT: Z 100 GLU cc_start: 0.7952 (tp30) cc_final: 0.7268 (tp30) REVERT: Z 102 LEU cc_start: 0.9039 (mt) cc_final: 0.8837 (mm) REVERT: Z 104 GLN cc_start: 0.8830 (mm-40) cc_final: 0.8287 (mm110) REVERT: Z 106 HIS cc_start: 0.8875 (t70) cc_final: 0.8206 (t-90) REVERT: Z 107 ARG cc_start: 0.8951 (ttp80) cc_final: 0.8507 (ttp80) REVERT: Z 110 GLN cc_start: 0.8690 (mt0) cc_final: 0.8091 (mt0) REVERT: Z 113 VAL cc_start: 0.8158 (t) cc_final: 0.7944 (p) REVERT: Z 114 HIS cc_start: 0.8517 (t-90) cc_final: 0.8167 (t-90) REVERT: Z 120 ASP cc_start: 0.8796 (m-30) cc_final: 0.8574 (m-30) REVERT: Z 124 ILE cc_start: 0.9546 (mt) cc_final: 0.9051 (tp) REVERT: Z 127 LYS cc_start: 0.9313 (mttm) cc_final: 0.8966 (mtpp) REVERT: Z 128 GLU cc_start: 0.9090 (mm-30) cc_final: 0.8460 (mm-30) REVERT: Z 130 MET cc_start: 0.9212 (mmp) cc_final: 0.8791 (tmm) REVERT: Z 132 PHE cc_start: 0.9345 (t80) cc_final: 0.8896 (t80) REVERT: Z 134 ASP cc_start: 0.9181 (m-30) cc_final: 0.8896 (m-30) REVERT: Z 206 ASP cc_start: 0.7969 (m-30) cc_final: 0.7710 (m-30) REVERT: Z 217 HIS cc_start: 0.6693 (t-90) cc_final: 0.6376 (t-90) REVERT: Z 304 MET cc_start: 0.9609 (mpp) cc_final: 0.9408 (mpp) REVERT: Z 306 LEU cc_start: 0.9266 (mt) cc_final: 0.8996 (mt) REVERT: Z 325 MET cc_start: 0.7993 (mmp) cc_final: 0.7504 (mmp) REVERT: Z 326 GLU cc_start: 0.9265 (pt0) cc_final: 0.8828 (pp20) REVERT: Z 400 ARG cc_start: 0.8721 (ttt180) cc_final: 0.8232 (ttt180) REVERT: Z 404 ASN cc_start: 0.8866 (m-40) cc_final: 0.8539 (m-40) REVERT: Z 406 LEU cc_start: 0.9481 (mt) cc_final: 0.9198 (mt) REVERT: Z 431 MET cc_start: 0.7370 (mmt) cc_final: 0.7010 (ptt) REVERT: Z 439 LYS cc_start: 0.9130 (mtpp) cc_final: 0.8781 (mmmm) REVERT: Z 441 LYS cc_start: 0.8114 (mmmt) cc_final: 0.7849 (mmtt) REVERT: Z 449 GLU cc_start: 0.9135 (mm-30) cc_final: 0.8388 (tm-30) REVERT: Z 456 LYS cc_start: 0.9188 (mttt) cc_final: 0.8792 (mttp) REVERT: Z 458 LEU cc_start: 0.8686 (mt) cc_final: 0.8465 (mm) REVERT: Z 460 LYS cc_start: 0.9453 (tttt) cc_final: 0.9213 (tttt) REVERT: Z 465 ASP cc_start: 0.8134 (t0) cc_final: 0.7631 (t0) REVERT: Z 469 VAL cc_start: 0.9497 (p) cc_final: 0.9221 (m) REVERT: Z 472 MET cc_start: 0.9279 (mtm) cc_final: 0.8727 (mtm) REVERT: Z 475 ASP cc_start: 0.8842 (m-30) cc_final: 0.8604 (t70) REVERT: Z 476 GLU cc_start: 0.8869 (tt0) cc_final: 0.8636 (mm-30) REVERT: Z 479 ASP cc_start: 0.9344 (m-30) cc_final: 0.8802 (m-30) REVERT: Z 514 ARG cc_start: 0.9000 (ttp-170) cc_final: 0.8482 (ptm-80) REVERT: a 19 LYS cc_start: 0.8077 (tptp) cc_final: 0.7485 (ptpp) REVERT: a 34 MET cc_start: 0.8696 (mtp) cc_final: 0.8184 (mtp) REVERT: a 41 LYS cc_start: 0.9059 (pttt) cc_final: 0.8747 (ptpp) REVERT: a 47 VAL cc_start: 0.9166 (t) cc_final: 0.8840 (p) REVERT: a 50 ASP cc_start: 0.7204 (p0) cc_final: 0.6919 (p0) REVERT: a 81 LYS cc_start: 0.9202 (mttt) cc_final: 0.8775 (mmtt) REVERT: a 83 LEU cc_start: 0.9309 (mt) cc_final: 0.9090 (mt) REVERT: a 89 GLN cc_start: 0.8831 (mt0) cc_final: 0.8550 (mt0) REVERT: a 104 ILE cc_start: 0.9338 (mt) cc_final: 0.9058 (mt) REVERT: a 108 LEU cc_start: 0.9219 (mt) cc_final: 0.8995 (mt) REVERT: a 111 ARG cc_start: 0.8968 (mmp80) cc_final: 0.8547 (mmt90) REVERT: a 121 HIS cc_start: 0.8802 (t-90) cc_final: 0.8319 (t-90) REVERT: a 123 THR cc_start: 0.9432 (m) cc_final: 0.8995 (m) REVERT: a 126 ILE cc_start: 0.9308 (mt) cc_final: 0.8959 (tp) REVERT: a 156 LEU cc_start: 0.9157 (tp) cc_final: 0.8847 (tp) REVERT: a 337 LEU cc_start: 0.7524 (pt) cc_final: 0.7098 (mm) REVERT: a 341 MET cc_start: 0.4402 (mmp) cc_final: 0.2933 (mpp) REVERT: a 398 MET cc_start: 0.8954 (mtm) cc_final: 0.8653 (mtm) REVERT: a 400 ARG cc_start: 0.9094 (ptt90) cc_final: 0.8807 (ttp80) REVERT: a 413 LEU cc_start: 0.9210 (mt) cc_final: 0.8883 (pp) REVERT: a 429 LEU cc_start: 0.8909 (mt) cc_final: 0.8660 (mt) REVERT: a 431 ILE cc_start: 0.9120 (mm) cc_final: 0.8874 (tp) REVERT: a 450 GLU cc_start: 0.9036 (mm-30) cc_final: 0.8780 (mm-30) REVERT: a 460 LYS cc_start: 0.9449 (tttt) cc_final: 0.9146 (ptpt) REVERT: a 461 THR cc_start: 0.9281 (m) cc_final: 0.8932 (p) REVERT: a 468 LYS cc_start: 0.8339 (mmtt) cc_final: 0.8086 (mptt) REVERT: a 469 ASP cc_start: 0.6964 (t0) cc_final: 0.5880 (t0) REVERT: a 472 GLU cc_start: 0.8774 (tt0) cc_final: 0.8293 (pp20) REVERT: a 474 VAL cc_start: 0.9299 (t) cc_final: 0.9022 (t) REVERT: a 477 LEU cc_start: 0.9103 (tp) cc_final: 0.8723 (pp) REVERT: a 481 HIS cc_start: 0.8579 (m-70) cc_final: 0.8135 (m-70) REVERT: a 486 MET cc_start: 0.9294 (tpp) cc_final: 0.8864 (tpp) REVERT: a 503 ASP cc_start: 0.8734 (t70) cc_final: 0.8492 (t0) REVERT: a 508 LYS cc_start: 0.9189 (mttt) cc_final: 0.8905 (mptt) REVERT: a 525 VAL cc_start: 0.9424 (t) cc_final: 0.9078 (m) REVERT: a 529 LYS cc_start: 0.9385 (mttt) cc_final: 0.8741 (ptpp) REVERT: a 532 LEU cc_start: 0.9078 (tt) cc_final: 0.8682 (tt) REVERT: a 533 GLU cc_start: 0.9214 (mm-30) cc_final: 0.8804 (mm-30) REVERT: a 539 LEU cc_start: 0.9246 (mt) cc_final: 0.8943 (mt) REVERT: a 540 ARG cc_start: 0.8094 (mtp85) cc_final: 0.7678 (mtp-110) REVERT: b 46 LEU cc_start: 0.8895 (mp) cc_final: 0.8629 (mm) REVERT: b 50 SER cc_start: 0.9165 (m) cc_final: 0.8951 (p) REVERT: b 75 LYS cc_start: 0.9506 (mttt) cc_final: 0.9167 (mttm) REVERT: b 77 LEU cc_start: 0.9427 (tp) cc_final: 0.9206 (tp) REVERT: b 84 GLN cc_start: 0.9113 (tp-100) cc_final: 0.8860 (tp-100) REVERT: b 97 VAL cc_start: 0.9293 (t) cc_final: 0.8799 (m) REVERT: b 98 LEU cc_start: 0.8958 (tp) cc_final: 0.8679 (pp) REVERT: b 101 GLU cc_start: 0.8837 (mm-30) cc_final: 0.7448 (mm-30) REVERT: b 102 LEU cc_start: 0.9501 (mt) cc_final: 0.9190 (mt) REVERT: b 104 ARG cc_start: 0.9258 (mtt-85) cc_final: 0.8686 (mtt-85) REVERT: b 105 GLU cc_start: 0.8623 (mm-30) cc_final: 0.8265 (mm-30) REVERT: b 107 GLU cc_start: 0.8932 (tt0) cc_final: 0.8675 (tt0) REVERT: b 109 LEU cc_start: 0.9354 (mt) cc_final: 0.9126 (mt) REVERT: b 116 HIS cc_start: 0.8574 (t-90) cc_final: 0.8294 (t-90) REVERT: b 122 GLU cc_start: 0.9336 (mt-10) cc_final: 0.8575 (mt-10) REVERT: b 126 LEU cc_start: 0.9656 (mt) cc_final: 0.9424 (mt) REVERT: b 173 PHE cc_start: 0.7278 (m-10) cc_final: 0.6911 (m-10) REVERT: b 347 MET cc_start: 0.7668 (mmp) cc_final: 0.6947 (mmm) REVERT: b 399 ARG cc_start: 0.8666 (ttm170) cc_final: 0.8224 (ttm170) REVERT: b 408 GLU cc_start: 0.8879 (mp0) cc_final: 0.8522 (mp0) REVERT: b 411 MET cc_start: 0.9088 (mtp) cc_final: 0.8786 (mtp) REVERT: b 413 LYS cc_start: 0.9374 (pttm) cc_final: 0.9098 (pttm) REVERT: b 416 ASP cc_start: 0.9324 (t0) cc_final: 0.9078 (t0) REVERT: b 418 GLU cc_start: 0.9063 (tp30) cc_final: 0.8686 (tp30) REVERT: b 426 LYS cc_start: 0.9352 (mppt) cc_final: 0.8459 (mmmm) REVERT: b 433 PHE cc_start: 0.8867 (t80) cc_final: 0.8490 (t80) REVERT: b 437 LEU cc_start: 0.9550 (mt) cc_final: 0.9188 (mt) REVERT: b 438 ARG cc_start: 0.9359 (mtm110) cc_final: 0.8895 (ttm110) REVERT: b 440 LEU cc_start: 0.9288 (mt) cc_final: 0.8849 (tp) REVERT: b 454 GLU cc_start: 0.8618 (tt0) cc_final: 0.8205 (tt0) REVERT: b 460 ARG cc_start: 0.8808 (tmt-80) cc_final: 0.8579 (ttp80) REVERT: b 463 ILE cc_start: 0.8973 (tp) cc_final: 0.8636 (tp) REVERT: b 489 GLU cc_start: 0.8966 (mp0) cc_final: 0.8237 (mp0) REVERT: b 494 LYS cc_start: 0.9545 (mmtt) cc_final: 0.9164 (mmtp) REVERT: b 495 ARG cc_start: 0.9099 (ttt90) cc_final: 0.8539 (ttt90) REVERT: d 19 GLU cc_start: 0.8835 (mt-10) cc_final: 0.8433 (mt-10) REVERT: d 35 ILE cc_start: 0.9121 (mm) cc_final: 0.8890 (tp) REVERT: d 47 MET cc_start: 0.6976 (tmm) cc_final: 0.6634 (tmm) REVERT: d 56 ILE cc_start: 0.9083 (tp) cc_final: 0.8874 (tp) REVERT: d 57 ILE cc_start: 0.9042 (mp) cc_final: 0.8672 (mm) REVERT: d 62 HIS cc_start: 0.9329 (t70) cc_final: 0.8795 (t-170) REVERT: d 66 LYS cc_start: 0.9036 (pttm) cc_final: 0.8787 (pttm) REVERT: d 71 LEU cc_start: 0.8259 (mt) cc_final: 0.7298 (pp) REVERT: d 76 ARG cc_start: 0.9263 (mtt-85) cc_final: 0.8577 (mpt-90) REVERT: d 80 GLU cc_start: 0.9011 (mt-10) cc_final: 0.8596 (mp0) REVERT: d 85 GLN cc_start: 0.9279 (tp40) cc_final: 0.8334 (tp40) REVERT: d 91 ASP cc_start: 0.7256 (t0) cc_final: 0.6891 (t70) REVERT: d 95 SER cc_start: 0.9040 (m) cc_final: 0.8761 (p) REVERT: d 99 LEU cc_start: 0.9206 (mt) cc_final: 0.8997 (mt) REVERT: d 108 GLU cc_start: 0.9113 (tt0) cc_final: 0.8558 (tt0) REVERT: d 112 ASN cc_start: 0.8761 (m110) cc_final: 0.8465 (m110) REVERT: d 113 LYS cc_start: 0.9376 (mmtm) cc_final: 0.9044 (mmtt) REVERT: d 116 HIS cc_start: 0.8451 (t-90) cc_final: 0.7952 (t-90) REVERT: d 119 ILE cc_start: 0.9386 (mt) cc_final: 0.8710 (mt) REVERT: d 130 ARG cc_start: 0.9001 (mmt180) cc_final: 0.8699 (mmp80) REVERT: d 182 SER cc_start: 0.7964 (t) cc_final: 0.7429 (p) REVERT: d 395 HIS cc_start: 0.9156 (t-90) cc_final: 0.8912 (t-90) REVERT: d 427 LYS cc_start: 0.9481 (pptt) cc_final: 0.9031 (pttt) REVERT: d 432 MET cc_start: 0.7779 (mmp) cc_final: 0.7487 (mmp) REVERT: d 433 GLU cc_start: 0.7776 (tp30) cc_final: 0.7317 (tp30) REVERT: d 436 GLN cc_start: 0.9327 (mp10) cc_final: 0.8997 (mp10) REVERT: d 443 PHE cc_start: 0.8992 (t80) cc_final: 0.8322 (t80) REVERT: d 447 LEU cc_start: 0.9113 (mt) cc_final: 0.8573 (mt) REVERT: d 516 LYS cc_start: 0.9090 (tttt) cc_final: 0.8658 (pttm) REVERT: e 48 LYS cc_start: 0.9457 (mmtp) cc_final: 0.9185 (mmmm) REVERT: e 50 HIS cc_start: 0.8734 (m-70) cc_final: 0.8488 (m90) REVERT: e 68 ARG cc_start: 0.8335 (mmp80) cc_final: 0.7796 (mmp80) REVERT: e 83 ILE cc_start: 0.9079 (mp) cc_final: 0.8751 (tp) REVERT: e 94 MET cc_start: 0.9200 (tmm) cc_final: 0.8774 (tmm) REVERT: e 103 LEU cc_start: 0.9432 (mt) cc_final: 0.9216 (mt) REVERT: e 129 LEU cc_start: 0.9041 (mt) cc_final: 0.8841 (mt) REVERT: e 137 ILE cc_start: 0.9265 (mt) cc_final: 0.8992 (pt) REVERT: e 151 ASP cc_start: 0.9048 (m-30) cc_final: 0.8789 (m-30) REVERT: e 152 GLU cc_start: 0.9109 (tp30) cc_final: 0.8464 (tm-30) REVERT: e 160 LYS cc_start: 0.9256 (tppt) cc_final: 0.8993 (tppt) REVERT: e 161 LEU cc_start: 0.9199 (tp) cc_final: 0.8965 (mt) REVERT: e 162 GLU cc_start: 0.9091 (tt0) cc_final: 0.8277 (tp30) REVERT: e 166 ASP cc_start: 0.9149 (t0) cc_final: 0.8941 (t0) REVERT: e 179 PHE cc_start: 0.9290 (m-80) cc_final: 0.9053 (m-80) REVERT: e 198 ASP cc_start: 0.8727 (t70) cc_final: 0.8458 (p0) REVERT: e 200 PHE cc_start: 0.9282 (m-80) cc_final: 0.8550 (m-80) REVERT: e 226 MET cc_start: 0.8243 (ppp) cc_final: 0.7973 (ppp) REVERT: e 236 ASP cc_start: 0.8290 (t0) cc_final: 0.7869 (t0) REVERT: e 435 LYS cc_start: 0.8717 (tptp) cc_final: 0.8448 (tptp) REVERT: e 450 MET cc_start: 0.8939 (mtm) cc_final: 0.8089 (mtm) REVERT: e 472 PHE cc_start: 0.8922 (t80) cc_final: 0.8331 (t80) REVERT: e 476 LEU cc_start: 0.9173 (mt) cc_final: 0.8852 (mt) REVERT: e 481 MET cc_start: 0.9236 (ttt) cc_final: 0.8860 (ttt) REVERT: e 501 LYS cc_start: 0.8963 (ptpp) cc_final: 0.8686 (pttt) REVERT: e 512 VAL cc_start: 0.8266 (t) cc_final: 0.7990 (p) REVERT: e 522 MET cc_start: 0.9224 (mtm) cc_final: 0.8665 (ptp) REVERT: e 523 LYS cc_start: 0.9195 (tmtt) cc_final: 0.8986 (tptp) REVERT: e 531 PHE cc_start: 0.8876 (t80) cc_final: 0.8568 (t80) REVERT: e 537 GLN cc_start: 0.9362 (tt0) cc_final: 0.8864 (mt0) REVERT: e 546 ARG cc_start: 0.8585 (ttm170) cc_final: 0.8355 (mmm160) REVERT: e 547 MET cc_start: 0.8894 (mmp) cc_final: 0.8277 (mmm) REVERT: e 550 LYS cc_start: 0.9167 (pttp) cc_final: 0.8880 (pttp) REVERT: g 19 GLN cc_start: 0.8752 (mp10) cc_final: 0.8543 (mp10) REVERT: g 36 ARG cc_start: 0.8495 (tmm160) cc_final: 0.7746 (tmm160) REVERT: g 42 LYS cc_start: 0.9165 (mmmt) cc_final: 0.8639 (mmmt) REVERT: g 44 MET cc_start: 0.8006 (mpp) cc_final: 0.7685 (mpp) REVERT: g 46 LYS cc_start: 0.8300 (mmmm) cc_final: 0.8088 (mmmt) REVERT: g 47 MET cc_start: 0.8243 (mtm) cc_final: 0.7808 (mtm) REVERT: g 48 LEU cc_start: 0.8503 (mt) cc_final: 0.7119 (mt) REVERT: g 55 LEU cc_start: 0.6947 (tp) cc_final: 0.6701 (tp) REVERT: g 62 HIS cc_start: 0.9107 (p-80) cc_final: 0.8671 (p-80) REVERT: g 64 ILE cc_start: 0.9521 (tp) cc_final: 0.8882 (pt) REVERT: g 67 GLU cc_start: 0.8986 (mt-10) cc_final: 0.8290 (pp20) REVERT: g 72 HIS cc_start: 0.7368 (t-90) cc_final: 0.7025 (t-90) REVERT: g 76 LYS cc_start: 0.9307 (mttt) cc_final: 0.8944 (mmtt) REVERT: g 78 MET cc_start: 0.9157 (tmm) cc_final: 0.8819 (tmm) REVERT: g 80 GLU cc_start: 0.8897 (mm-30) cc_final: 0.8458 (mm-30) REVERT: g 106 GLN cc_start: 0.8550 (mm-40) cc_final: 0.8333 (mm-40) REVERT: g 117 HIS cc_start: 0.8909 (t-90) cc_final: 0.8363 (t-90) REVERT: g 121 ILE cc_start: 0.9469 (mt) cc_final: 0.9243 (mt) REVERT: g 126 LYS cc_start: 0.9474 (mttt) cc_final: 0.9213 (pttm) REVERT: g 127 LYS cc_start: 0.9333 (tppt) cc_final: 0.8897 (tppt) REVERT: g 133 LEU cc_start: 0.9532 (mt) cc_final: 0.9277 (mt) REVERT: g 134 GLU cc_start: 0.9154 (tt0) cc_final: 0.8707 (mt-10) REVERT: g 137 LYS cc_start: 0.9692 (tttt) cc_final: 0.9437 (tmmt) REVERT: g 144 ASP cc_start: 0.8611 (t0) cc_final: 0.8303 (t0) REVERT: g 147 ASN cc_start: 0.9063 (t0) cc_final: 0.8552 (t0) REVERT: g 151 MET cc_start: 0.9341 (mtm) cc_final: 0.8741 (mtm) REVERT: g 355 PHE cc_start: 0.8320 (t80) cc_final: 0.8069 (t80) REVERT: g 359 MET cc_start: 0.2616 (mmp) cc_final: 0.1219 (tpt) REVERT: g 404 ARG cc_start: 0.9477 (ptm-80) cc_final: 0.9144 (ttp80) REVERT: g 407 MET cc_start: 0.9119 (mtp) cc_final: 0.8708 (mtp) REVERT: g 409 SER cc_start: 0.8716 (m) cc_final: 0.8341 (p) REVERT: g 421 MET cc_start: 0.9040 (mmm) cc_final: 0.8545 (tpp) REVERT: g 426 LYS cc_start: 0.9232 (mmpt) cc_final: 0.8941 (mmmt) REVERT: g 435 GLU cc_start: 0.7853 (mt-10) cc_final: 0.7558 (mt-10) REVERT: g 447 ASP cc_start: 0.8734 (m-30) cc_final: 0.8514 (m-30) REVERT: g 454 ARG cc_start: 0.9155 (mtm110) cc_final: 0.8757 (mtm110) REVERT: g 456 LEU cc_start: 0.9066 (mm) cc_final: 0.8759 (mm) REVERT: g 458 GLN cc_start: 0.8568 (mt0) cc_final: 0.8215 (mt0) REVERT: g 459 ASN cc_start: 0.8500 (m-40) cc_final: 0.7841 (m-40) REVERT: g 470 GLN cc_start: 0.9459 (mm110) cc_final: 0.9111 (mm-40) REVERT: g 472 ARG cc_start: 0.9133 (ttm110) cc_final: 0.8823 (tpt170) REVERT: g 492 VAL cc_start: 0.8917 (m) cc_final: 0.8317 (m) REVERT: g 501 GLU cc_start: 0.8997 (mt-10) cc_final: 0.8761 (mp0) REVERT: g 506 LYS cc_start: 0.9365 (mmtt) cc_final: 0.8942 (mmmt) REVERT: g 507 GLN cc_start: 0.9236 (tt0) cc_final: 0.8878 (pt0) REVERT: g 508 GLN cc_start: 0.9096 (mp10) cc_final: 0.8875 (mm-40) REVERT: g 512 THR cc_start: 0.9170 (m) cc_final: 0.8933 (p) REVERT: g 519 LEU cc_start: 0.9256 (tt) cc_final: 0.8931 (pp) REVERT: g 521 LEU cc_start: 0.9322 (mm) cc_final: 0.9021 (mm) REVERT: g 522 ARG cc_start: 0.8607 (ttm110) cc_final: 0.8222 (ttm110) REVERT: h 44 LEU cc_start: 0.8928 (tp) cc_final: 0.8586 (tp) REVERT: h 58 GLN cc_start: 0.8929 (pm20) cc_final: 0.7469 (pp30) REVERT: h 81 LYS cc_start: 0.8794 (mttt) cc_final: 0.8413 (mttm) REVERT: h 107 GLU cc_start: 0.8851 (tp30) cc_final: 0.7358 (tp30) REVERT: h 110 LYS cc_start: 0.9366 (mttt) cc_final: 0.8649 (mttt) REVERT: h 118 GLU cc_start: 0.8865 (mm-30) cc_final: 0.8631 (mm-30) REVERT: h 131 LYS cc_start: 0.9285 (tttp) cc_final: 0.8768 (tttp) REVERT: h 135 LEU cc_start: 0.9328 (mt) cc_final: 0.8853 (mp) REVERT: h 138 GLU cc_start: 0.9202 (mt-10) cc_final: 0.8912 (mt-10) REVERT: h 184 ASP cc_start: 0.8109 (m-30) cc_final: 0.7883 (m-30) REVERT: h 323 MET cc_start: 0.3801 (mmt) cc_final: 0.3308 (mmt) REVERT: h 406 ASN cc_start: 0.8338 (m-40) cc_final: 0.8076 (m-40) REVERT: h 416 THR cc_start: 0.9469 (t) cc_final: 0.9235 (p) REVERT: h 418 MET cc_start: 0.8875 (tpt) cc_final: 0.7968 (tpt) REVERT: h 419 GLU cc_start: 0.9081 (tt0) cc_final: 0.8572 (tt0) REVERT: h 424 LEU cc_start: 0.9366 (mt) cc_final: 0.9146 (mt) REVERT: h 434 LYS cc_start: 0.9124 (mmtp) cc_final: 0.8132 (mmtm) REVERT: h 447 GLU cc_start: 0.8695 (tp30) cc_final: 0.8341 (tp30) REVERT: h 453 LEU cc_start: 0.8790 (mm) cc_final: 0.8481 (mm) REVERT: h 460 ASP cc_start: 0.7597 (t0) cc_final: 0.7270 (t0) REVERT: h 478 TRP cc_start: 0.7585 (m-10) cc_final: 0.7197 (m-10) REVERT: h 492 PHE cc_start: 0.9195 (t80) cc_final: 0.8800 (t80) REVERT: h 494 LYS cc_start: 0.8851 (mppt) cc_final: 0.8610 (mmtm) REVERT: h 498 GLU cc_start: 0.8670 (mp0) cc_final: 0.8372 (pm20) REVERT: h 503 LYS cc_start: 0.9273 (tppt) cc_final: 0.8673 (tppt) REVERT: h 509 SER cc_start: 0.9231 (m) cc_final: 0.8635 (p) REVERT: h 512 GLU cc_start: 0.9275 (tt0) cc_final: 0.8578 (tm-30) REVERT: q 27 GLN cc_start: 0.7784 (pp30) cc_final: 0.6566 (pp30) REVERT: q 30 LYS cc_start: 0.8944 (mttt) cc_final: 0.8389 (mttt) REVERT: q 40 GLN cc_start: 0.9059 (mm-40) cc_final: 0.8718 (mm-40) REVERT: q 42 CYS cc_start: 0.8315 (p) cc_final: 0.7999 (p) REVERT: q 46 MET cc_start: 0.6547 (ttp) cc_final: 0.5931 (ttp) REVERT: q 52 ASN cc_start: 0.7998 (p0) cc_final: 0.7775 (p0) REVERT: q 56 VAL cc_start: 0.8827 (t) cc_final: 0.8587 (p) REVERT: q 83 LYS cc_start: 0.9419 (mttt) cc_final: 0.9032 (mttm) REVERT: q 87 MET cc_start: 0.8965 (mpp) cc_final: 0.8608 (mmp) REVERT: q 91 GLN cc_start: 0.9098 (pt0) cc_final: 0.8892 (pt0) REVERT: q 93 LYS cc_start: 0.9054 (tmtt) cc_final: 0.8684 (pttm) REVERT: q 96 MET cc_start: 0.9045 (mmm) cc_final: 0.8359 (mmm) REVERT: q 105 ILE cc_start: 0.9346 (mt) cc_final: 0.9079 (mt) REVERT: q 109 GLU cc_start: 0.8723 (mm-30) cc_final: 0.8112 (mm-30) REVERT: q 117 LEU cc_start: 0.9393 (mt) cc_final: 0.9070 (mm) REVERT: q 120 MET cc_start: 0.8454 (mtm) cc_final: 0.7996 (mtm) REVERT: q 122 LEU cc_start: 0.8067 (tp) cc_final: 0.7593 (tp) REVERT: q 123 SER cc_start: 0.8478 (t) cc_final: 0.7940 (p) REVERT: q 128 ILE cc_start: 0.9087 (mt) cc_final: 0.8816 (mt) REVERT: q 132 ASN cc_start: 0.9152 (m-40) cc_final: 0.8587 (m110) REVERT: q 133 MET cc_start: 0.9001 (mmp) cc_final: 0.8658 (mmp) REVERT: q 136 LYS cc_start: 0.9283 (mttt) cc_final: 0.8927 (mmtt) REVERT: q 138 THR cc_start: 0.9080 (m) cc_final: 0.8798 (p) REVERT: q 142 LEU cc_start: 0.9383 (mt) cc_final: 0.9155 (pp) REVERT: q 143 ASP cc_start: 0.9167 (m-30) cc_final: 0.8866 (m-30) REVERT: q 152 ASP cc_start: 0.9004 (t0) cc_final: 0.8292 (t0) REVERT: q 162 MET cc_start: 0.9032 (ppp) cc_final: 0.8825 (ppp) REVERT: q 203 ASN cc_start: 0.6228 (t0) cc_final: 0.5990 (m-40) REVERT: q 213 MET cc_start: 0.7323 (tpp) cc_final: 0.6994 (tpp) REVERT: q 328 GLU cc_start: 0.8651 (mt-10) cc_final: 0.8266 (tm-30) REVERT: q 329 LEU cc_start: 0.9144 (mt) cc_final: 0.8413 (mt) REVERT: q 393 ASN cc_start: 0.8381 (m110) cc_final: 0.8135 (m-40) REVERT: q 394 LEU cc_start: 0.8911 (mt) cc_final: 0.8463 (mt) REVERT: q 428 ILE cc_start: 0.8530 (mt) cc_final: 0.8163 (tt) REVERT: q 446 GLN cc_start: 0.9349 (pp30) cc_final: 0.9056 (pp30) REVERT: q 452 PHE cc_start: 0.9018 (t80) cc_final: 0.8525 (t80) REVERT: q 461 ARG cc_start: 0.9068 (ptp-170) cc_final: 0.8333 (ptt-90) REVERT: q 465 GLU cc_start: 0.8494 (pp20) cc_final: 0.8182 (pp20) REVERT: q 469 LEU cc_start: 0.8637 (mm) cc_final: 0.8401 (mm) REVERT: q 477 ASN cc_start: 0.9296 (m-40) cc_final: 0.8970 (m-40) REVERT: q 483 ASN cc_start: 0.8400 (m-40) cc_final: 0.7838 (m-40) REVERT: q 499 VAL cc_start: 0.8582 (p) cc_final: 0.8358 (m) REVERT: q 510 LYS cc_start: 0.8757 (mtpt) cc_final: 0.8400 (mtpt) REVERT: q 514 GLU cc_start: 0.8976 (mm-30) cc_final: 0.8403 (mp0) REVERT: q 520 MET cc_start: 0.9219 (mpp) cc_final: 0.8955 (mpp) REVERT: q 521 LEU cc_start: 0.9180 (tp) cc_final: 0.8979 (tp) REVERT: z 19 LEU cc_start: 0.9208 (mt) cc_final: 0.8932 (tp) REVERT: z 22 ASN cc_start: 0.9359 (m-40) cc_final: 0.8911 (m-40) REVERT: z 30 GLN cc_start: 0.8338 (tt0) cc_final: 0.7998 (tp40) REVERT: z 40 LYS cc_start: 0.8949 (mmmt) cc_final: 0.8508 (mppt) REVERT: z 45 MET cc_start: 0.7830 (mtm) cc_final: 0.7495 (mtm) REVERT: z 96 CYS cc_start: 0.9493 (t) cc_final: 0.9249 (t) REVERT: z 103 ARG cc_start: 0.9254 (tmt170) cc_final: 0.8868 (ttp80) REVERT: z 104 GLN cc_start: 0.9096 (mm-40) cc_final: 0.8057 (mm-40) REVERT: z 107 ARG cc_start: 0.9159 (ttp-170) cc_final: 0.8883 (ttp80) REVERT: z 108 PHE cc_start: 0.8948 (m-80) cc_final: 0.8589 (m-80) REVERT: z 111 GLU cc_start: 0.7774 (tm-30) cc_final: 0.7271 (tm-30) REVERT: z 114 HIS cc_start: 0.8350 (t-90) cc_final: 0.7911 (t-90) REVERT: z 117 ILE cc_start: 0.9249 (mm) cc_final: 0.8769 (mm) REVERT: z 118 ILE cc_start: 0.9106 (mt) cc_final: 0.8038 (mm) REVERT: z 122 PHE cc_start: 0.8738 (m-10) cc_final: 0.8284 (m-10) REVERT: z 124 ILE cc_start: 0.9479 (mm) cc_final: 0.9148 (mm) REVERT: z 126 ARG cc_start: 0.9394 (ttp80) cc_final: 0.8419 (ttp80) REVERT: z 127 LYS cc_start: 0.9525 (mmmt) cc_final: 0.8775 (mmmt) REVERT: z 128 GLU cc_start: 0.9084 (mm-30) cc_final: 0.8592 (mm-30) REVERT: z 134 ASP cc_start: 0.9127 (m-30) cc_final: 0.8916 (m-30) REVERT: z 147 ARG cc_start: 0.8853 (ppt170) cc_final: 0.8560 (ttp80) REVERT: z 149 PHE cc_start: 0.8798 (m-80) cc_final: 0.8486 (m-80) REVERT: z 158 LEU cc_start: 0.9274 (tp) cc_final: 0.9006 (tp) REVERT: z 161 LYS cc_start: 0.8384 (mmtt) cc_final: 0.7980 (mmtt) REVERT: z 170 LEU cc_start: 0.9509 (mt) cc_final: 0.9226 (mt) REVERT: z 197 MET cc_start: 0.8122 (mtp) cc_final: 0.7604 (mtp) REVERT: z 279 ASP cc_start: 0.8085 (m-30) cc_final: 0.7825 (m-30) REVERT: z 291 LYS cc_start: 0.8500 (tppt) cc_final: 0.8223 (tppt) REVERT: z 312 HIS cc_start: 0.9079 (m90) cc_final: 0.8693 (m-70) REVERT: z 325 MET cc_start: 0.9063 (ptp) cc_final: 0.8835 (ptp) REVERT: z 326 GLU cc_start: 0.9150 (pt0) cc_final: 0.8783 (pp20) REVERT: z 328 LEU cc_start: 0.9663 (mt) cc_final: 0.9371 (pp) REVERT: z 369 GLU cc_start: 0.8744 (tm-30) cc_final: 0.8393 (pt0) REVERT: z 377 THR cc_start: 0.8047 (m) cc_final: 0.7691 (m) REVERT: z 392 LYS cc_start: 0.9204 (tmmt) cc_final: 0.8914 (tmmt) REVERT: z 404 ASN cc_start: 0.9391 (m-40) cc_final: 0.9019 (m-40) REVERT: z 407 LYS cc_start: 0.8798 (ptpp) cc_final: 0.8529 (pttm) REVERT: z 408 ASP cc_start: 0.8773 (t0) cc_final: 0.8254 (t70) REVERT: z 412 ILE cc_start: 0.8926 (mt) cc_final: 0.8259 (mp) REVERT: z 439 LYS cc_start: 0.9249 (ttmt) cc_final: 0.8643 (tptp) REVERT: z 449 GLU cc_start: 0.9175 (tp30) cc_final: 0.8542 (tm-30) REVERT: z 452 LEU cc_start: 0.9104 (mt) cc_final: 0.8811 (mt) REVERT: z 456 LYS cc_start: 0.9571 (mttp) cc_final: 0.9116 (mttt) REVERT: z 460 LYS cc_start: 0.9467 (tttt) cc_final: 0.8968 (tmtt) REVERT: z 475 ASP cc_start: 0.9160 (t70) cc_final: 0.8913 (t70) REVERT: z 478 ASP cc_start: 0.8897 (m-30) cc_final: 0.8697 (m-30) REVERT: z 487 ARG cc_start: 0.6879 (ptt180) cc_final: 0.6532 (ptt-90) REVERT: z 495 ILE cc_start: 0.8188 (mm) cc_final: 0.7818 (mm) REVERT: z 507 TRP cc_start: 0.7885 (m100) cc_final: 0.7531 (m100) REVERT: z 514 ARG cc_start: 0.9281 (ttt180) cc_final: 0.8586 (ptm-80) REVERT: z 515 ASN cc_start: 0.9324 (m-40) cc_final: 0.9028 (m-40) REVERT: z 527 LEU cc_start: 0.8800 (mm) cc_final: 0.8512 (mm) REVERT: z 530 CYS cc_start: 0.7639 (m) cc_final: 0.7258 (m) REVERT: P 169 PHE cc_start: 0.6719 (m-80) cc_final: 0.6505 (m-80) outliers start: 1 outliers final: 1 residues processed: 2223 average time/residue: 0.6790 time to fit residues: 2525.0929 Evaluate side-chains 2026 residues out of total 7249 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2025 time to evaluate : 5.667 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 849 random chunks: chunk 791 optimal weight: 9.9990 chunk 92 optimal weight: 20.0000 chunk 468 optimal weight: 3.9990 chunk 599 optimal weight: 6.9990 chunk 464 optimal weight: 0.1980 chunk 691 optimal weight: 0.9980 chunk 458 optimal weight: 3.9990 chunk 818 optimal weight: 7.9990 chunk 512 optimal weight: 9.9990 chunk 498 optimal weight: 9.9990 chunk 377 optimal weight: 5.9990 overall best weight: 3.0386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 89 GLN ** A 499 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 67 GLN ** D 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 461 ASN ** E 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 303 GLN ** E 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 486 ASN ** E 509 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 536 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 188 GLN ** G 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 291 ASN Q 52 ASN Q 66 ASN Q 91 GLN Q 392 ASN Z 52 ASN ** Z 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 461 ASN ** d 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 367 GLN ** e 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 394 HIS h 508 ASN ** q 235 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 221 HIS ** z 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6957 moved from start: 0.5987 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 66347 Z= 0.235 Angle : 0.608 12.363 89493 Z= 0.325 Chirality : 0.044 0.251 10696 Planarity : 0.004 0.064 11542 Dihedral : 4.159 25.932 9070 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 17.46 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.86 % Favored : 96.03 % Rotamer: Outliers : 0.01 % Allowed : 1.27 % Favored : 98.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.01 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.66 (0.09), residues: 8544 helix: 1.51 (0.08), residues: 4344 sheet: -0.04 (0.18), residues: 828 loop : -0.82 (0.11), residues: 3372 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP h 497 HIS 0.011 0.001 HIS e 50 PHE 0.028 0.002 PHE b 298 TYR 0.018 0.002 TYR e 441 ARG 0.023 0.001 ARG a 134 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2215 residues out of total 7249 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2214 time to evaluate : 7.113 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 19 LYS cc_start: 0.8960 (ttmt) cc_final: 0.8757 (ttmt) REVERT: A 23 ASP cc_start: 0.9187 (p0) cc_final: 0.8878 (p0) REVERT: A 24 ASP cc_start: 0.9078 (m-30) cc_final: 0.8686 (m-30) REVERT: A 27 ASN cc_start: 0.8894 (m110) cc_final: 0.8649 (m110) REVERT: A 28 GLN cc_start: 0.8955 (mt0) cc_final: 0.8451 (mm-40) REVERT: A 30 VAL cc_start: 0.9114 (t) cc_final: 0.8689 (t) REVERT: A 34 MET cc_start: 0.8883 (mtp) cc_final: 0.8169 (mtp) REVERT: A 41 LYS cc_start: 0.9536 (mtpt) cc_final: 0.9252 (mtmm) REVERT: A 52 MET cc_start: 0.7912 (ttm) cc_final: 0.7350 (ttm) REVERT: A 53 LEU cc_start: 0.8197 (mp) cc_final: 0.7974 (mp) REVERT: A 70 LEU cc_start: 0.9476 (mt) cc_final: 0.9266 (mt) REVERT: A 86 LEU cc_start: 0.8909 (tp) cc_final: 0.8574 (tp) REVERT: A 90 GLN cc_start: 0.8952 (mm110) cc_final: 0.8387 (mm110) REVERT: A 107 GLU cc_start: 0.8576 (tp30) cc_final: 0.7147 (tp30) REVERT: A 111 ARG cc_start: 0.8520 (mtt-85) cc_final: 0.7445 (mmt90) REVERT: A 117 LYS cc_start: 0.9248 (mtmt) cc_final: 0.9013 (mttt) REVERT: A 121 HIS cc_start: 0.8819 (t-90) cc_final: 0.8336 (t-90) REVERT: A 131 VAL cc_start: 0.9473 (t) cc_final: 0.8577 (t) REVERT: A 134 ARG cc_start: 0.9355 (ptp-110) cc_final: 0.9065 (ptt-90) REVERT: A 149 ASP cc_start: 0.7606 (t70) cc_final: 0.7373 (t0) REVERT: A 164 MET cc_start: 0.7653 (mtt) cc_final: 0.7278 (mtt) REVERT: A 175 PHE cc_start: 0.8881 (t80) cc_final: 0.8247 (t80) REVERT: A 176 PHE cc_start: 0.8977 (m-80) cc_final: 0.8531 (m-80) REVERT: A 182 ASP cc_start: 0.9276 (t0) cc_final: 0.8908 (m-30) REVERT: A 198 TYR cc_start: 0.7851 (m-80) cc_final: 0.7370 (m-80) REVERT: A 256 MET cc_start: 0.5464 (tmm) cc_final: 0.4981 (mmt) REVERT: A 309 GLU cc_start: 0.9441 (mm-30) cc_final: 0.9103 (mp0) REVERT: A 359 ASP cc_start: 0.8919 (m-30) cc_final: 0.8474 (t0) REVERT: A 403 HIS cc_start: 0.8712 (m90) cc_final: 0.8225 (m90) REVERT: A 404 ASP cc_start: 0.9409 (m-30) cc_final: 0.9194 (m-30) REVERT: A 415 SER cc_start: 0.9056 (m) cc_final: 0.8561 (p) REVERT: A 431 ILE cc_start: 0.9028 (mm) cc_final: 0.8819 (mm) REVERT: A 444 GLU cc_start: 0.9099 (mt-10) cc_final: 0.8840 (mp0) REVERT: A 445 GLN cc_start: 0.8638 (tt0) cc_final: 0.8144 (tt0) REVERT: A 458 ILE cc_start: 0.9464 (mm) cc_final: 0.9170 (mm) REVERT: A 461 THR cc_start: 0.8743 (m) cc_final: 0.8054 (p) REVERT: A 468 LYS cc_start: 0.9074 (mmtt) cc_final: 0.8677 (mmtm) REVERT: A 472 GLU cc_start: 0.9138 (mm-30) cc_final: 0.8411 (mm-30) REVERT: A 473 LEU cc_start: 0.9574 (mm) cc_final: 0.9327 (mm) REVERT: A 476 LYS cc_start: 0.9296 (mttt) cc_final: 0.8827 (mttt) REVERT: A 481 HIS cc_start: 0.9000 (m-70) cc_final: 0.8692 (m-70) REVERT: A 485 GLN cc_start: 0.9042 (mt0) cc_final: 0.8808 (mt0) REVERT: A 486 MET cc_start: 0.9232 (ttm) cc_final: 0.8671 (tmm) REVERT: A 490 GLU cc_start: 0.7993 (mt-10) cc_final: 0.7706 (mp0) REVERT: A 512 GLU cc_start: 0.7876 (mm-30) cc_final: 0.7038 (mm-30) REVERT: A 533 GLU cc_start: 0.9181 (tp30) cc_final: 0.8568 (tp30) REVERT: B 23 PHE cc_start: 0.8665 (m-80) cc_final: 0.8087 (m-80) REVERT: B 40 LYS cc_start: 0.8817 (mmmt) cc_final: 0.8531 (mmmm) REVERT: B 42 MET cc_start: 0.7454 (mmm) cc_final: 0.6954 (mmm) REVERT: B 44 LYS cc_start: 0.8242 (tttp) cc_final: 0.7873 (tmtt) REVERT: B 57 THR cc_start: 0.8710 (m) cc_final: 0.8463 (t) REVERT: B 63 ILE cc_start: 0.9566 (mt) cc_final: 0.9349 (mt) REVERT: B 66 SER cc_start: 0.9139 (m) cc_final: 0.8864 (p) REVERT: B 75 LYS cc_start: 0.9327 (mttm) cc_final: 0.8931 (mttm) REVERT: B 97 VAL cc_start: 0.9210 (t) cc_final: 0.8974 (t) REVERT: B 98 LEU cc_start: 0.9290 (tp) cc_final: 0.8905 (pp) REVERT: B 101 GLU cc_start: 0.9076 (mm-30) cc_final: 0.8394 (mm-30) REVERT: B 116 HIS cc_start: 0.7805 (m-70) cc_final: 0.6733 (m-70) REVERT: B 125 ARG cc_start: 0.9474 (mtp-110) cc_final: 0.9266 (ptp-110) REVERT: B 132 LEU cc_start: 0.9509 (mt) cc_final: 0.9163 (mm) REVERT: B 148 MET cc_start: 0.7021 (ptt) cc_final: 0.6802 (ptt) REVERT: B 155 HIS cc_start: 0.8241 (m90) cc_final: 0.7660 (t70) REVERT: B 212 PHE cc_start: 0.8261 (t80) cc_final: 0.7510 (t80) REVERT: B 267 GLU cc_start: 0.7200 (tm-30) cc_final: 0.6802 (pt0) REVERT: B 353 PHE cc_start: 0.7248 (m-80) cc_final: 0.6273 (m-80) REVERT: B 354 LEU cc_start: 0.8205 (tp) cc_final: 0.7833 (tp) REVERT: B 356 PHE cc_start: 0.8389 (m-10) cc_final: 0.7894 (m-10) REVERT: B 409 MET cc_start: 0.8873 (mmp) cc_final: 0.8612 (mmp) REVERT: B 431 GLU cc_start: 0.9222 (pt0) cc_final: 0.8881 (pp20) REVERT: B 437 LEU cc_start: 0.9268 (mt) cc_final: 0.9015 (mt) REVERT: B 458 LYS cc_start: 0.9166 (mttt) cc_final: 0.8644 (mmmt) REVERT: B 492 LYS cc_start: 0.9314 (tttt) cc_final: 0.8721 (mppt) REVERT: B 495 ARG cc_start: 0.9149 (ttt180) cc_final: 0.8430 (tpp-160) REVERT: B 499 SER cc_start: 0.9547 (t) cc_final: 0.9277 (p) REVERT: D 42 LYS cc_start: 0.8382 (mmtt) cc_final: 0.7990 (mmtm) REVERT: D 44 MET cc_start: 0.8430 (mmp) cc_final: 0.7929 (mmp) REVERT: D 47 MET cc_start: 0.7849 (tpt) cc_final: 0.7585 (tpt) REVERT: D 59 ASN cc_start: 0.8352 (p0) cc_final: 0.6523 (t0) REVERT: D 77 MET cc_start: 0.9044 (mmp) cc_final: 0.8774 (mmp) REVERT: D 80 GLU cc_start: 0.9141 (mt-10) cc_final: 0.8767 (mt-10) REVERT: D 85 GLN cc_start: 0.8412 (tp40) cc_final: 0.7775 (tp40) REVERT: D 91 ASP cc_start: 0.6962 (t0) cc_final: 0.6669 (t0) REVERT: D 99 LEU cc_start: 0.9256 (mt) cc_final: 0.8980 (mt) REVERT: D 103 LEU cc_start: 0.9511 (mt) cc_final: 0.9284 (mt) REVERT: D 112 ASN cc_start: 0.8811 (m-40) cc_final: 0.8541 (m-40) REVERT: D 113 LYS cc_start: 0.9359 (mttt) cc_final: 0.9137 (mttt) REVERT: D 129 LYS cc_start: 0.9331 (mtmm) cc_final: 0.9024 (mttt) REVERT: D 137 GLU cc_start: 0.9393 (tm-30) cc_final: 0.8677 (tm-30) REVERT: D 138 MET cc_start: 0.9002 (mmp) cc_final: 0.8492 (mmm) REVERT: D 169 PHE cc_start: 0.8809 (m-80) cc_final: 0.8576 (m-80) REVERT: D 199 LYS cc_start: 0.8662 (mptt) cc_final: 0.8441 (mmtt) REVERT: D 395 HIS cc_start: 0.9326 (t70) cc_final: 0.9113 (t70) REVERT: D 427 LYS cc_start: 0.9169 (tttt) cc_final: 0.8963 (mtmt) REVERT: D 428 GLU cc_start: 0.9205 (tm-30) cc_final: 0.8911 (tm-30) REVERT: D 441 GLN cc_start: 0.9101 (tp40) cc_final: 0.8528 (tp40) REVERT: D 442 GLU cc_start: 0.9253 (mm-30) cc_final: 0.8208 (mm-30) REVERT: D 447 LEU cc_start: 0.9100 (mt) cc_final: 0.8732 (mt) REVERT: D 456 GLU cc_start: 0.8874 (tp30) cc_final: 0.8282 (tp30) REVERT: D 513 GLU cc_start: 0.9041 (tm-30) cc_final: 0.8461 (tp30) REVERT: D 516 LYS cc_start: 0.9110 (mtmt) cc_final: 0.8745 (mtpt) REVERT: D 519 LEU cc_start: 0.9281 (mt) cc_final: 0.8874 (mt) REVERT: D 520 ARG cc_start: 0.8181 (mtp85) cc_final: 0.6838 (mtp85) REVERT: D 521 ILE cc_start: 0.8826 (mt) cc_final: 0.8528 (tp) REVERT: D 522 ASP cc_start: 0.8690 (t70) cc_final: 0.7532 (p0) REVERT: D 526 PHE cc_start: 0.8624 (m-10) cc_final: 0.8366 (m-10) REVERT: E 93 GLN cc_start: 0.9146 (tp-100) cc_final: 0.8622 (tm-30) REVERT: E 113 ASP cc_start: 0.8573 (t70) cc_final: 0.8337 (m-30) REVERT: E 135 GLU cc_start: 0.9267 (mt-10) cc_final: 0.8866 (mt-10) REVERT: E 137 ILE cc_start: 0.9474 (tp) cc_final: 0.9108 (pt) REVERT: E 142 HIS cc_start: 0.8638 (t-90) cc_final: 0.7953 (t-90) REVERT: E 145 LYS cc_start: 0.9553 (mmtt) cc_final: 0.9210 (mmtt) REVERT: E 152 GLU cc_start: 0.9127 (tm-30) cc_final: 0.8651 (tm-30) REVERT: E 160 LYS cc_start: 0.9442 (tptp) cc_final: 0.8985 (mmtm) REVERT: E 161 LEU cc_start: 0.9122 (mt) cc_final: 0.8707 (mt) REVERT: E 162 GLU cc_start: 0.9194 (tt0) cc_final: 0.8686 (tm-30) REVERT: E 163 GLU cc_start: 0.9088 (mt-10) cc_final: 0.8790 (mt-10) REVERT: E 240 ILE cc_start: 0.8994 (mp) cc_final: 0.8782 (mp) REVERT: E 431 ARG cc_start: 0.9241 (ptm-80) cc_final: 0.8828 (ptm-80) REVERT: E 435 LYS cc_start: 0.8046 (ptpp) cc_final: 0.7492 (ptpp) REVERT: E 450 MET cc_start: 0.9153 (ptp) cc_final: 0.8947 (ptp) REVERT: E 461 GLN cc_start: 0.9223 (mm110) cc_final: 0.8996 (mm-40) REVERT: E 481 MET cc_start: 0.8816 (mtp) cc_final: 0.8378 (mtp) REVERT: E 485 GLU cc_start: 0.8771 (tt0) cc_final: 0.7928 (tt0) REVERT: E 489 LEU cc_start: 0.9435 (mm) cc_final: 0.9142 (mt) REVERT: E 492 ILE cc_start: 0.9003 (tt) cc_final: 0.8618 (tt) REVERT: E 495 LEU cc_start: 0.9268 (tp) cc_final: 0.8892 (pp) REVERT: E 502 GLN cc_start: 0.9131 (mm-40) cc_final: 0.8875 (mm-40) REVERT: E 520 ASN cc_start: 0.6916 (p0) cc_final: 0.6229 (p0) REVERT: E 522 MET cc_start: 0.8354 (mmt) cc_final: 0.7668 (mmt) REVERT: E 524 GLU cc_start: 0.8734 (pp20) cc_final: 0.8297 (pp20) REVERT: E 526 PHE cc_start: 0.8951 (m-80) cc_final: 0.8328 (m-80) REVERT: E 537 GLN cc_start: 0.8934 (mt0) cc_final: 0.8520 (tm-30) REVERT: E 538 ILE cc_start: 0.9597 (mm) cc_final: 0.9275 (tp) REVERT: E 543 GLN cc_start: 0.9217 (pp30) cc_final: 0.8840 (pp30) REVERT: E 544 LEU cc_start: 0.9331 (tt) cc_final: 0.9097 (tt) REVERT: E 548 ILE cc_start: 0.9230 (mt) cc_final: 0.8838 (mm) REVERT: E 552 ASP cc_start: 0.7750 (m-30) cc_final: 0.6897 (m-30) REVERT: E 554 VAL cc_start: 0.9063 (t) cc_final: 0.8786 (p) REVERT: G 19 GLN cc_start: 0.8972 (mp10) cc_final: 0.8714 (mp10) REVERT: G 25 ILE cc_start: 0.9240 (mt) cc_final: 0.8942 (tp) REVERT: G 33 ASP cc_start: 0.8538 (p0) cc_final: 0.8236 (p0) REVERT: G 42 LYS cc_start: 0.8840 (mmmt) cc_final: 0.8571 (mmmt) REVERT: G 44 MET cc_start: 0.8423 (mmm) cc_final: 0.8028 (mmp) REVERT: G 57 LEU cc_start: 0.8557 (mt) cc_final: 0.8140 (mm) REVERT: G 66 ARG cc_start: 0.9172 (ttp-170) cc_final: 0.8902 (ttp-170) REVERT: G 67 GLU cc_start: 0.8663 (tp30) cc_final: 0.8236 (tp30) REVERT: G 78 MET cc_start: 0.9330 (mtm) cc_final: 0.8984 (ptm) REVERT: G 80 GLU cc_start: 0.8691 (mt-10) cc_final: 0.8439 (mt-10) REVERT: G 99 LEU cc_start: 0.8945 (tp) cc_final: 0.8712 (tp) REVERT: G 102 GLU cc_start: 0.9062 (mm-30) cc_final: 0.8509 (mm-30) REVERT: G 106 GLN cc_start: 0.9084 (mm-40) cc_final: 0.8707 (mm-40) REVERT: G 107 CYS cc_start: 0.9142 (p) cc_final: 0.8620 (p) REVERT: G 112 ILE cc_start: 0.8802 (tp) cc_final: 0.8370 (tp) REVERT: G 113 GLU cc_start: 0.8721 (mp0) cc_final: 0.8439 (mp0) REVERT: G 114 LYS cc_start: 0.9397 (mmtp) cc_final: 0.8818 (mppt) REVERT: G 117 HIS cc_start: 0.8634 (t-90) cc_final: 0.8143 (t-90) REVERT: G 122 ILE cc_start: 0.8876 (pt) cc_final: 0.8102 (tp) REVERT: G 123 GLN cc_start: 0.9181 (mt0) cc_final: 0.8672 (mm-40) REVERT: G 125 LEU cc_start: 0.8722 (mt) cc_final: 0.8416 (mt) REVERT: G 134 GLU cc_start: 0.9197 (mt-10) cc_final: 0.8809 (mt-10) REVERT: G 137 LYS cc_start: 0.9363 (tptp) cc_final: 0.9032 (tptp) REVERT: G 151 MET cc_start: 0.8831 (mmp) cc_final: 0.8093 (mmp) REVERT: G 167 TRP cc_start: 0.8259 (m-90) cc_final: 0.7888 (m-10) REVERT: G 400 MET cc_start: 0.9088 (mtm) cc_final: 0.8535 (tpp) REVERT: G 421 MET cc_start: 0.9557 (tpt) cc_final: 0.7762 (tpt) REVERT: G 425 VAL cc_start: 0.9479 (t) cc_final: 0.8668 (t) REVERT: G 426 LYS cc_start: 0.9102 (tppt) cc_final: 0.8508 (tptp) REVERT: G 432 LYS cc_start: 0.9255 (mtmm) cc_final: 0.8924 (mttt) REVERT: G 439 GLN cc_start: 0.9261 (pt0) cc_final: 0.8794 (pp30) REVERT: G 447 ASP cc_start: 0.8856 (t70) cc_final: 0.8106 (t70) REVERT: G 449 MET cc_start: 0.9161 (mmp) cc_final: 0.8884 (mmm) REVERT: G 454 ARG cc_start: 0.9176 (ttm110) cc_final: 0.8651 (mtm110) REVERT: G 458 GLN cc_start: 0.9344 (tp-100) cc_final: 0.9071 (tp-100) REVERT: G 459 ASN cc_start: 0.9106 (m-40) cc_final: 0.8758 (m-40) REVERT: G 470 GLN cc_start: 0.9167 (mt0) cc_final: 0.8720 (mt0) REVERT: G 472 ARG cc_start: 0.9072 (tpt170) cc_final: 0.7982 (tpt170) REVERT: G 488 LYS cc_start: 0.8773 (mttt) cc_final: 0.8571 (tttt) REVERT: G 494 MET cc_start: 0.8233 (mmp) cc_final: 0.7589 (mmp) REVERT: G 511 LYS cc_start: 0.9407 (pttp) cc_final: 0.9179 (ptmm) REVERT: G 516 SER cc_start: 0.9162 (t) cc_final: 0.8688 (p) REVERT: G 521 LEU cc_start: 0.9374 (mt) cc_final: 0.9154 (mt) REVERT: G 525 ASP cc_start: 0.7638 (p0) cc_final: 0.7176 (t0) REVERT: G 526 ILE cc_start: 0.8794 (mp) cc_final: 0.8406 (mm) REVERT: H 23 LYS cc_start: 0.8488 (ptmt) cc_final: 0.7874 (tttt) REVERT: H 37 GLN cc_start: 0.9043 (tm-30) cc_final: 0.8835 (tm-30) REVERT: H 49 SER cc_start: 0.7939 (m) cc_final: 0.7484 (t) REVERT: H 107 GLU cc_start: 0.8790 (tp30) cc_final: 0.7793 (tp30) REVERT: H 109 MET cc_start: 0.9251 (mmm) cc_final: 0.8797 (mmm) REVERT: H 110 LYS cc_start: 0.8917 (mtpp) cc_final: 0.8366 (mtpp) REVERT: H 113 LYS cc_start: 0.9187 (tttt) cc_final: 0.8597 (ttpp) REVERT: H 115 PHE cc_start: 0.8825 (m-10) cc_final: 0.8096 (m-80) REVERT: H 116 LEU cc_start: 0.9540 (mp) cc_final: 0.9298 (mt) REVERT: H 123 HIS cc_start: 0.8162 (t-90) cc_final: 0.7561 (t-90) REVERT: H 126 MET cc_start: 0.8855 (mtm) cc_final: 0.8324 (tmm) REVERT: H 130 ARG cc_start: 0.8943 (mtt180) cc_final: 0.8268 (ttm110) REVERT: H 138 GLU cc_start: 0.9233 (pt0) cc_final: 0.8854 (pp20) REVERT: H 355 MET cc_start: 0.8278 (tpt) cc_final: 0.8012 (ppp) REVERT: H 406 ASN cc_start: 0.8241 (m-40) cc_final: 0.6645 (p0) REVERT: H 408 LEU cc_start: 0.8823 (mm) cc_final: 0.8423 (mm) REVERT: H 409 ILE cc_start: 0.8481 (pt) cc_final: 0.7908 (mp) REVERT: H 424 LEU cc_start: 0.9533 (mt) cc_final: 0.9268 (mt) REVERT: H 425 ARG cc_start: 0.9198 (mtt-85) cc_final: 0.8710 (mtt-85) REVERT: H 437 MET cc_start: 0.8214 (ttt) cc_final: 0.7774 (tpp) REVERT: H 446 LEU cc_start: 0.9493 (mt) cc_final: 0.9150 (mt) REVERT: H 452 GLN cc_start: 0.9123 (mt0) cc_final: 0.8578 (mm-40) REVERT: H 455 GLU cc_start: 0.9051 (mt-10) cc_final: 0.8658 (mt-10) REVERT: H 460 ASP cc_start: 0.8568 (t70) cc_final: 0.8034 (t0) REVERT: H 463 GLU cc_start: 0.9136 (tt0) cc_final: 0.8648 (tt0) REVERT: H 465 LEU cc_start: 0.9343 (mt) cc_final: 0.9112 (mt) REVERT: H 467 LYS cc_start: 0.8874 (mttt) cc_final: 0.8485 (mmmt) REVERT: H 470 LEU cc_start: 0.9643 (tt) cc_final: 0.9349 (pp) REVERT: H 483 PHE cc_start: 0.9183 (p90) cc_final: 0.8857 (p90) REVERT: H 503 LYS cc_start: 0.9597 (mmtt) cc_final: 0.9365 (mmmm) REVERT: H 504 ILE cc_start: 0.9201 (mt) cc_final: 0.8810 (pt) REVERT: H 508 ASN cc_start: 0.9208 (m110) cc_final: 0.8927 (m-40) REVERT: H 515 ASN cc_start: 0.8608 (m-40) cc_final: 0.8381 (t0) REVERT: H 516 LEU cc_start: 0.9316 (tp) cc_final: 0.9082 (tp) REVERT: Q 14 PHE cc_start: 0.7558 (m-80) cc_final: 0.7274 (m-80) REVERT: Q 30 LYS cc_start: 0.9283 (tttt) cc_final: 0.8928 (ptmm) REVERT: Q 42 CYS cc_start: 0.8408 (p) cc_final: 0.7542 (p) REVERT: Q 72 LEU cc_start: 0.9415 (mt) cc_final: 0.8979 (mt) REVERT: Q 74 GLU cc_start: 0.8855 (mt-10) cc_final: 0.8214 (mt-10) REVERT: Q 77 ILE cc_start: 0.8226 (mt) cc_final: 0.7890 (mt) REVERT: Q 83 LYS cc_start: 0.9283 (mttm) cc_final: 0.8717 (mmtm) REVERT: Q 87 MET cc_start: 0.9311 (mmp) cc_final: 0.9023 (mmp) REVERT: Q 90 GLU cc_start: 0.9025 (tm-30) cc_final: 0.8585 (tm-30) REVERT: Q 91 GLN cc_start: 0.9448 (mt0) cc_final: 0.9114 (mt0) REVERT: Q 92 GLN cc_start: 0.8787 (mm110) cc_final: 0.8221 (mm110) REVERT: Q 93 LYS cc_start: 0.9224 (tptt) cc_final: 0.8952 (tmtt) REVERT: Q 95 ASP cc_start: 0.9024 (t0) cc_final: 0.7811 (t0) REVERT: Q 96 MET cc_start: 0.8302 (mmp) cc_final: 0.7926 (mmm) REVERT: Q 104 MET cc_start: 0.9102 (mmm) cc_final: 0.8701 (mmp) REVERT: Q 117 LEU cc_start: 0.9599 (mt) cc_final: 0.9134 (mt) REVERT: Q 120 MET cc_start: 0.9001 (mtm) cc_final: 0.8770 (tpp) REVERT: Q 126 GLU cc_start: 0.9091 (pt0) cc_final: 0.8661 (pp20) REVERT: Q 127 ILE cc_start: 0.9271 (mt) cc_final: 0.8662 (tp) REVERT: Q 129 GLN cc_start: 0.8897 (tt0) cc_final: 0.8584 (tt0) REVERT: Q 135 ARG cc_start: 0.9407 (tmm-80) cc_final: 0.8753 (tmm-80) REVERT: Q 136 LYS cc_start: 0.9550 (mmmm) cc_final: 0.9040 (mmtm) REVERT: Q 139 LEU cc_start: 0.9539 (tt) cc_final: 0.9217 (pp) REVERT: Q 142 LEU cc_start: 0.9326 (mp) cc_final: 0.8966 (pp) REVERT: Q 164 LYS cc_start: 0.9367 (tttt) cc_final: 0.8971 (ptmt) REVERT: Q 166 VAL cc_start: 0.9439 (p) cc_final: 0.9164 (m) REVERT: Q 171 LYS cc_start: 0.8986 (mmmt) cc_final: 0.7999 (mtpp) REVERT: Q 175 GLU cc_start: 0.9239 (pm20) cc_final: 0.9012 (pm20) REVERT: Q 180 GLU cc_start: 0.9035 (tp30) cc_final: 0.8381 (tm-30) REVERT: Q 190 LEU cc_start: 0.9088 (mt) cc_final: 0.8761 (pp) REVERT: Q 205 ASP cc_start: 0.9319 (m-30) cc_final: 0.8900 (t0) REVERT: Q 226 MET cc_start: 0.8611 (ppp) cc_final: 0.8384 (tmm) REVERT: Q 250 PHE cc_start: 0.8993 (m-80) cc_final: 0.8724 (m-80) REVERT: Q 299 ILE cc_start: 0.9641 (mt) cc_final: 0.9335 (mp) REVERT: Q 368 VAL cc_start: 0.8892 (t) cc_final: 0.8672 (p) REVERT: Q 384 ILE cc_start: 0.9305 (mt) cc_final: 0.9077 (mm) REVERT: Q 402 ASP cc_start: 0.9430 (t70) cc_final: 0.9172 (t70) REVERT: Q 409 LYS cc_start: 0.9251 (ptpp) cc_final: 0.8869 (ptpp) REVERT: Q 426 THR cc_start: 0.9397 (p) cc_final: 0.9160 (p) REVERT: Q 427 GLU cc_start: 0.9064 (mp0) cc_final: 0.8820 (mp0) REVERT: Q 430 LEU cc_start: 0.9104 (mt) cc_final: 0.8830 (mt) REVERT: Q 445 LEU cc_start: 0.9276 (mt) cc_final: 0.8989 (mm) REVERT: Q 461 ARG cc_start: 0.9079 (ttm110) cc_final: 0.8551 (ptp-170) REVERT: Q 465 GLU cc_start: 0.9050 (tt0) cc_final: 0.8842 (tt0) REVERT: Q 475 LEU cc_start: 0.9275 (mp) cc_final: 0.9013 (mm) REVERT: Q 477 ASN cc_start: 0.9235 (m-40) cc_final: 0.8749 (m-40) REVERT: Q 510 LYS cc_start: 0.7806 (mptt) cc_final: 0.7517 (mmtt) REVERT: Q 515 GLU cc_start: 0.8581 (mp0) cc_final: 0.8301 (pm20) REVERT: Q 525 LYS cc_start: 0.9106 (mtpt) cc_final: 0.8638 (mtpt) REVERT: Q 530 VAL cc_start: 0.9282 (t) cc_final: 0.9003 (m) REVERT: Q 533 GLU cc_start: 0.9062 (mm-30) cc_final: 0.8711 (tm-30) REVERT: Z 22 ASN cc_start: 0.9329 (m-40) cc_final: 0.9129 (m-40) REVERT: Z 30 GLN cc_start: 0.8939 (tt0) cc_final: 0.8376 (tp40) REVERT: Z 34 GLU cc_start: 0.9166 (tt0) cc_final: 0.8536 (pt0) REVERT: Z 37 LEU cc_start: 0.4491 (tp) cc_final: 0.3867 (tt) REVERT: Z 57 LYS cc_start: 0.8813 (mmmm) cc_final: 0.8610 (mmmm) REVERT: Z 61 VAL cc_start: 0.9254 (t) cc_final: 0.8821 (t) REVERT: Z 83 GLN cc_start: 0.8876 (mp10) cc_final: 0.8605 (mp10) REVERT: Z 96 CYS cc_start: 0.9130 (m) cc_final: 0.8908 (m) REVERT: Z 100 GLU cc_start: 0.8015 (tp30) cc_final: 0.7422 (tp30) REVERT: Z 104 GLN cc_start: 0.9010 (mm-40) cc_final: 0.8359 (mm110) REVERT: Z 107 ARG cc_start: 0.8847 (ttp80) cc_final: 0.8395 (ttp80) REVERT: Z 113 VAL cc_start: 0.8262 (t) cc_final: 0.7926 (p) REVERT: Z 114 HIS cc_start: 0.8627 (t-90) cc_final: 0.8304 (t-90) REVERT: Z 124 ILE cc_start: 0.9557 (mt) cc_final: 0.9060 (tp) REVERT: Z 127 LYS cc_start: 0.9318 (mttm) cc_final: 0.8909 (mtpp) REVERT: Z 128 GLU cc_start: 0.9097 (mm-30) cc_final: 0.8520 (mm-30) REVERT: Z 130 MET cc_start: 0.9252 (mmp) cc_final: 0.8741 (tmm) REVERT: Z 132 PHE cc_start: 0.9350 (t80) cc_final: 0.8958 (t80) REVERT: Z 134 ASP cc_start: 0.9225 (m-30) cc_final: 0.8918 (m-30) REVERT: Z 135 GLU cc_start: 0.8948 (tm-30) cc_final: 0.8715 (tm-30) REVERT: Z 206 ASP cc_start: 0.8021 (m-30) cc_final: 0.7766 (m-30) REVERT: Z 211 LYS cc_start: 0.9060 (mptt) cc_final: 0.7902 (ptmt) REVERT: Z 224 MET cc_start: 0.8630 (ppp) cc_final: 0.8165 (ppp) REVERT: Z 297 ASN cc_start: 0.8448 (t0) cc_final: 0.8197 (t0) REVERT: Z 306 LEU cc_start: 0.9249 (mt) cc_final: 0.8928 (mt) REVERT: Z 309 PHE cc_start: 0.9203 (m-10) cc_final: 0.9003 (m-80) REVERT: Z 318 ARG cc_start: 0.8432 (ptt180) cc_final: 0.7941 (ttp80) REVERT: Z 324 ASN cc_start: 0.9257 (m110) cc_final: 0.8564 (m110) REVERT: Z 325 MET cc_start: 0.8143 (mmp) cc_final: 0.7630 (mmp) REVERT: Z 326 GLU cc_start: 0.9280 (pt0) cc_final: 0.8892 (pp20) REVERT: Z 327 ARG cc_start: 0.9300 (mtt180) cc_final: 0.8954 (mtm110) REVERT: Z 404 ASN cc_start: 0.8937 (m-40) cc_final: 0.8733 (m110) REVERT: Z 406 LEU cc_start: 0.9482 (mt) cc_final: 0.9243 (mt) REVERT: Z 431 MET cc_start: 0.7752 (mmt) cc_final: 0.7436 (ptt) REVERT: Z 439 LYS cc_start: 0.9197 (mtpp) cc_final: 0.8798 (mmmm) REVERT: Z 449 GLU cc_start: 0.9163 (mm-30) cc_final: 0.8417 (tm-30) REVERT: Z 456 LYS cc_start: 0.9199 (mttt) cc_final: 0.8790 (mttp) REVERT: Z 458 LEU cc_start: 0.8820 (mt) cc_final: 0.8582 (mm) REVERT: Z 460 LYS cc_start: 0.9472 (tttt) cc_final: 0.9230 (tttt) REVERT: Z 465 ASP cc_start: 0.8196 (t0) cc_final: 0.7775 (t0) REVERT: Z 469 VAL cc_start: 0.9560 (p) cc_final: 0.9282 (m) REVERT: Z 472 MET cc_start: 0.9285 (mtm) cc_final: 0.8847 (mtm) REVERT: Z 474 GLU cc_start: 0.8941 (mt-10) cc_final: 0.8495 (pp20) REVERT: Z 475 ASP cc_start: 0.8871 (m-30) cc_final: 0.8313 (t70) REVERT: Z 476 GLU cc_start: 0.8907 (tt0) cc_final: 0.8632 (mm-30) REVERT: Z 477 LEU cc_start: 0.9288 (mt) cc_final: 0.9074 (mt) REVERT: Z 479 ASP cc_start: 0.9379 (m-30) cc_final: 0.8795 (m-30) REVERT: Z 514 ARG cc_start: 0.8964 (ttp-170) cc_final: 0.8686 (ptm-80) REVERT: a 19 LYS cc_start: 0.8498 (tptp) cc_final: 0.7737 (ptpp) REVERT: a 34 MET cc_start: 0.8688 (mtp) cc_final: 0.8155 (mtp) REVERT: a 41 LYS cc_start: 0.9132 (pttt) cc_final: 0.8824 (ptpp) REVERT: a 47 VAL cc_start: 0.9165 (t) cc_final: 0.8805 (p) REVERT: a 50 ASP cc_start: 0.7258 (p0) cc_final: 0.5250 (p0) REVERT: a 52 MET cc_start: 0.8556 (ppp) cc_final: 0.8197 (ppp) REVERT: a 81 LYS cc_start: 0.9207 (mttt) cc_final: 0.8753 (mmtt) REVERT: a 83 LEU cc_start: 0.9331 (mt) cc_final: 0.9098 (mt) REVERT: a 103 ILE cc_start: 0.9752 (pt) cc_final: 0.9165 (pt) REVERT: a 111 ARG cc_start: 0.9001 (mmp80) cc_final: 0.8764 (mmt90) REVERT: a 121 HIS cc_start: 0.8832 (t-90) cc_final: 0.8390 (t-90) REVERT: a 123 THR cc_start: 0.9435 (m) cc_final: 0.8960 (m) REVERT: a 156 LEU cc_start: 0.9281 (tp) cc_final: 0.8939 (tp) REVERT: a 337 LEU cc_start: 0.7695 (pt) cc_final: 0.7138 (mm) REVERT: a 398 MET cc_start: 0.9025 (mtm) cc_final: 0.8727 (mtm) REVERT: a 400 ARG cc_start: 0.9071 (ptt90) cc_final: 0.8774 (ttp80) REVERT: a 413 LEU cc_start: 0.9264 (mt) cc_final: 0.8937 (pp) REVERT: a 460 LYS cc_start: 0.9462 (tttt) cc_final: 0.9031 (ptpp) REVERT: a 461 THR cc_start: 0.9324 (m) cc_final: 0.8962 (p) REVERT: a 468 LYS cc_start: 0.8411 (mmtt) cc_final: 0.8100 (mptt) REVERT: a 469 ASP cc_start: 0.7330 (t0) cc_final: 0.6689 (t0) REVERT: a 472 GLU cc_start: 0.8869 (tt0) cc_final: 0.8235 (tt0) REVERT: a 476 LYS cc_start: 0.9134 (mttt) cc_final: 0.8569 (ptpt) REVERT: a 477 LEU cc_start: 0.9116 (tp) cc_final: 0.8816 (pp) REVERT: a 478 ARG cc_start: 0.8928 (ttt-90) cc_final: 0.8093 (tpt90) REVERT: a 481 HIS cc_start: 0.8614 (m-70) cc_final: 0.8252 (m-70) REVERT: a 486 MET cc_start: 0.9303 (tpp) cc_final: 0.8836 (tpp) REVERT: a 508 LYS cc_start: 0.9260 (mttt) cc_final: 0.8955 (mmtm) REVERT: a 525 VAL cc_start: 0.9412 (t) cc_final: 0.9090 (m) REVERT: a 529 LYS cc_start: 0.9437 (mttt) cc_final: 0.8848 (ptpt) REVERT: a 533 GLU cc_start: 0.9230 (mm-30) cc_final: 0.8858 (mm-30) REVERT: a 539 LEU cc_start: 0.9276 (mt) cc_final: 0.8942 (mt) REVERT: a 540 ARG cc_start: 0.8092 (mtp85) cc_final: 0.7661 (mtp-110) REVERT: b 44 LYS cc_start: 0.8577 (mmmm) cc_final: 0.8282 (mmmm) REVERT: b 46 LEU cc_start: 0.8916 (mp) cc_final: 0.8612 (mm) REVERT: b 50 SER cc_start: 0.9164 (m) cc_final: 0.8945 (p) REVERT: b 63 ILE cc_start: 0.9142 (mt) cc_final: 0.8885 (mt) REVERT: b 67 ILE cc_start: 0.8409 (mm) cc_final: 0.7902 (mm) REVERT: b 75 LYS cc_start: 0.9483 (mttt) cc_final: 0.9120 (mttm) REVERT: b 77 LEU cc_start: 0.9438 (tp) cc_final: 0.9229 (tp) REVERT: b 84 GLN cc_start: 0.9137 (tp-100) cc_final: 0.8869 (tp-100) REVERT: b 98 LEU cc_start: 0.9015 (tp) cc_final: 0.8783 (pp) REVERT: b 102 LEU cc_start: 0.9474 (mt) cc_final: 0.9266 (mt) REVERT: b 104 ARG cc_start: 0.9344 (mtt-85) cc_final: 0.8815 (mtt-85) REVERT: b 105 GLU cc_start: 0.8654 (mm-30) cc_final: 0.8438 (mm-30) REVERT: b 107 GLU cc_start: 0.8984 (tt0) cc_final: 0.8718 (tt0) REVERT: b 116 HIS cc_start: 0.8615 (t-90) cc_final: 0.8307 (t-90) REVERT: b 122 GLU cc_start: 0.9324 (mt-10) cc_final: 0.8669 (mt-10) REVERT: b 126 LEU cc_start: 0.9652 (mt) cc_final: 0.9437 (mt) REVERT: b 347 MET cc_start: 0.7836 (mmp) cc_final: 0.7388 (mmp) REVERT: b 408 GLU cc_start: 0.8941 (mp0) cc_final: 0.8381 (mp0) REVERT: b 411 MET cc_start: 0.9173 (mtp) cc_final: 0.8791 (mtp) REVERT: b 413 LYS cc_start: 0.9371 (pttm) cc_final: 0.9063 (pttm) REVERT: b 416 ASP cc_start: 0.9372 (t0) cc_final: 0.9070 (t0) REVERT: b 418 GLU cc_start: 0.9174 (tp30) cc_final: 0.8801 (tp30) REVERT: b 426 LYS cc_start: 0.9377 (mppt) cc_final: 0.8684 (mmmm) REVERT: b 433 PHE cc_start: 0.8869 (t80) cc_final: 0.8610 (t80) REVERT: b 435 ARG cc_start: 0.8441 (mtm-85) cc_final: 0.7653 (mtm-85) REVERT: b 437 LEU cc_start: 0.9574 (mt) cc_final: 0.9284 (mt) REVERT: b 438 ARG cc_start: 0.9446 (mtm110) cc_final: 0.9017 (mtm110) REVERT: b 440 LEU cc_start: 0.9245 (mt) cc_final: 0.8858 (tp) REVERT: b 460 ARG cc_start: 0.8845 (tmt-80) cc_final: 0.8626 (ttp80) REVERT: b 463 ILE cc_start: 0.8977 (tp) cc_final: 0.8678 (tp) REVERT: b 489 GLU cc_start: 0.8975 (mp0) cc_final: 0.8598 (mp0) REVERT: b 494 LYS cc_start: 0.9555 (mmtt) cc_final: 0.9198 (mmtt) REVERT: b 495 ARG cc_start: 0.9065 (ttt90) cc_final: 0.8542 (ttt90) REVERT: d 16 LYS cc_start: 0.7331 (pptt) cc_final: 0.7092 (pptt) REVERT: d 19 GLU cc_start: 0.8894 (mt-10) cc_final: 0.8434 (mt-10) REVERT: d 35 ILE cc_start: 0.9125 (mm) cc_final: 0.8442 (tp) REVERT: d 47 MET cc_start: 0.7030 (tmm) cc_final: 0.6597 (tmm) REVERT: d 57 ILE cc_start: 0.9052 (mp) cc_final: 0.8804 (mm) REVERT: d 62 HIS cc_start: 0.9381 (t70) cc_final: 0.8781 (t-170) REVERT: d 66 LYS cc_start: 0.9065 (pttm) cc_final: 0.8794 (pttm) REVERT: d 76 ARG cc_start: 0.9225 (mtt-85) cc_final: 0.8764 (mpt-90) REVERT: d 80 GLU cc_start: 0.9004 (mt-10) cc_final: 0.8618 (mt-10) REVERT: d 85 GLN cc_start: 0.9299 (tp40) cc_final: 0.8392 (tp40) REVERT: d 91 ASP cc_start: 0.7400 (t0) cc_final: 0.6989 (t70) REVERT: d 104 LEU cc_start: 0.9386 (mt) cc_final: 0.8864 (pp) REVERT: d 108 GLU cc_start: 0.9146 (tt0) cc_final: 0.8629 (tt0) REVERT: d 112 ASN cc_start: 0.8769 (m110) cc_final: 0.8479 (m110) REVERT: d 113 LYS cc_start: 0.9366 (mmtm) cc_final: 0.9062 (mmtt) REVERT: d 116 HIS cc_start: 0.8449 (t-90) cc_final: 0.7991 (t70) REVERT: d 119 ILE cc_start: 0.9403 (mt) cc_final: 0.8779 (mt) REVERT: d 182 SER cc_start: 0.8104 (t) cc_final: 0.7582 (p) REVERT: d 395 HIS cc_start: 0.9160 (t-90) cc_final: 0.8917 (t-90) REVERT: d 432 MET cc_start: 0.7840 (mmp) cc_final: 0.7562 (mmp) REVERT: d 436 GLN cc_start: 0.9322 (mp10) cc_final: 0.8971 (mp10) REVERT: d 443 PHE cc_start: 0.9038 (t80) cc_final: 0.8375 (t80) REVERT: d 447 LEU cc_start: 0.9129 (mt) cc_final: 0.8592 (mt) REVERT: d 453 THR cc_start: 0.9123 (t) cc_final: 0.8627 (p) REVERT: d 456 GLU cc_start: 0.8833 (mt-10) cc_final: 0.8250 (mt-10) REVERT: d 516 LYS cc_start: 0.9130 (tttt) cc_final: 0.8679 (pttm) REVERT: e 50 HIS cc_start: 0.8839 (m-70) cc_final: 0.8606 (m90) REVERT: e 83 ILE cc_start: 0.9107 (mp) cc_final: 0.8821 (tp) REVERT: e 94 MET cc_start: 0.9222 (tmm) cc_final: 0.8828 (tmm) REVERT: e 99 GLU cc_start: 0.9138 (pm20) cc_final: 0.8878 (pm20) REVERT: e 129 LEU cc_start: 0.9126 (mt) cc_final: 0.8899 (mt) REVERT: e 137 ILE cc_start: 0.9314 (mt) cc_final: 0.9026 (pt) REVERT: e 142 HIS cc_start: 0.8203 (t-90) cc_final: 0.7913 (t-90) REVERT: e 152 GLU cc_start: 0.9172 (tp30) cc_final: 0.8671 (tm-30) REVERT: e 160 LYS cc_start: 0.9258 (tppt) cc_final: 0.8983 (tppt) REVERT: e 161 LEU cc_start: 0.9146 (tp) cc_final: 0.8872 (mt) REVERT: e 162 GLU cc_start: 0.9097 (tt0) cc_final: 0.8435 (tp30) REVERT: e 198 ASP cc_start: 0.8743 (t70) cc_final: 0.8465 (p0) REVERT: e 200 PHE cc_start: 0.9267 (m-80) cc_final: 0.8527 (m-80) REVERT: e 229 ARG cc_start: 0.6546 (ttp-170) cc_final: 0.6118 (ptm160) REVERT: e 236 ASP cc_start: 0.8081 (t0) cc_final: 0.7700 (t0) REVERT: e 426 SER cc_start: 0.9118 (m) cc_final: 0.8903 (p) REVERT: e 431 ARG cc_start: 0.8568 (tmt-80) cc_final: 0.8269 (tpt90) REVERT: e 435 LYS cc_start: 0.8792 (tptp) cc_final: 0.8253 (tppt) REVERT: e 438 ARG cc_start: 0.8603 (mtm180) cc_final: 0.8355 (mtm-85) REVERT: e 441 TYR cc_start: 0.8053 (m-80) cc_final: 0.7595 (m-80) REVERT: e 450 MET cc_start: 0.9034 (mtm) cc_final: 0.8226 (mtm) REVERT: e 456 GLU cc_start: 0.9221 (pt0) cc_final: 0.8891 (pp20) REVERT: e 457 GLU cc_start: 0.8720 (mm-30) cc_final: 0.8375 (mt-10) REVERT: e 465 ASP cc_start: 0.8752 (m-30) cc_final: 0.8401 (m-30) REVERT: e 469 PHE cc_start: 0.9090 (m-80) cc_final: 0.8345 (m-80) REVERT: e 472 PHE cc_start: 0.8948 (t80) cc_final: 0.8291 (t80) REVERT: e 476 LEU cc_start: 0.9242 (mt) cc_final: 0.8934 (mt) REVERT: e 481 MET cc_start: 0.9310 (ttt) cc_final: 0.8850 (ttt) REVERT: e 483 LEU cc_start: 0.9207 (mt) cc_final: 0.8984 (mt) REVERT: e 512 VAL cc_start: 0.8488 (t) cc_final: 0.8118 (p) REVERT: e 522 MET cc_start: 0.9174 (mtm) cc_final: 0.8685 (ptp) REVERT: e 531 PHE cc_start: 0.8868 (t80) cc_final: 0.8489 (t80) REVERT: e 537 GLN cc_start: 0.9411 (tt0) cc_final: 0.8895 (mt0) REVERT: e 540 LEU cc_start: 0.9372 (tt) cc_final: 0.9120 (tt) REVERT: e 543 GLN cc_start: 0.9011 (pp30) cc_final: 0.8650 (pp30) REVERT: e 547 MET cc_start: 0.8909 (mmp) cc_final: 0.8380 (mmm) REVERT: e 550 LYS cc_start: 0.9098 (pttp) cc_final: 0.8829 (pttp) REVERT: g 19 GLN cc_start: 0.8832 (mp10) cc_final: 0.8584 (mp10) REVERT: g 42 LYS cc_start: 0.9153 (mmmt) cc_final: 0.8884 (mmmt) REVERT: g 46 LYS cc_start: 0.8364 (mmmm) cc_final: 0.8151 (mmmt) REVERT: g 47 MET cc_start: 0.8261 (mtm) cc_final: 0.6924 (mtm) REVERT: g 48 LEU cc_start: 0.8500 (mt) cc_final: 0.7349 (mt) REVERT: g 62 HIS cc_start: 0.9114 (p-80) cc_final: 0.8645 (p-80) REVERT: g 64 ILE cc_start: 0.9541 (tp) cc_final: 0.8843 (pt) REVERT: g 65 LEU cc_start: 0.9234 (mt) cc_final: 0.9003 (mt) REVERT: g 67 GLU cc_start: 0.8982 (mt-10) cc_final: 0.8302 (pp20) REVERT: g 76 LYS cc_start: 0.9265 (mttt) cc_final: 0.8950 (mmtt) REVERT: g 80 GLU cc_start: 0.8937 (mm-30) cc_final: 0.8515 (mm-30) REVERT: g 106 GLN cc_start: 0.8606 (mm-40) cc_final: 0.8402 (mm-40) REVERT: g 117 HIS cc_start: 0.8891 (t-90) cc_final: 0.8235 (t-90) REVERT: g 122 ILE cc_start: 0.9333 (pt) cc_final: 0.8963 (pt) REVERT: g 123 GLN cc_start: 0.9210 (mt0) cc_final: 0.8850 (mm110) REVERT: g 126 LYS cc_start: 0.9475 (mttt) cc_final: 0.9195 (pttt) REVERT: g 127 LYS cc_start: 0.9324 (tppt) cc_final: 0.8885 (tppt) REVERT: g 133 LEU cc_start: 0.9585 (mt) cc_final: 0.9382 (mt) REVERT: g 134 GLU cc_start: 0.9161 (tt0) cc_final: 0.8707 (mt-10) REVERT: g 137 LYS cc_start: 0.9701 (tttt) cc_final: 0.9445 (tmmt) REVERT: g 144 ASP cc_start: 0.8670 (t0) cc_final: 0.8358 (t0) REVERT: g 147 ASN cc_start: 0.9120 (t0) cc_final: 0.8611 (t0) REVERT: g 151 MET cc_start: 0.9316 (mtm) cc_final: 0.8720 (mtm) REVERT: g 152 LYS cc_start: 0.9426 (ptpp) cc_final: 0.9209 (pttm) REVERT: g 285 GLU cc_start: 0.8356 (tm-30) cc_final: 0.7557 (mp0) REVERT: g 355 PHE cc_start: 0.8360 (t80) cc_final: 0.8060 (t80) REVERT: g 359 MET cc_start: 0.2737 (mmp) cc_final: 0.1333 (tpt) REVERT: g 404 ARG cc_start: 0.9435 (ptm-80) cc_final: 0.9162 (ptm-80) REVERT: g 407 MET cc_start: 0.9175 (mtp) cc_final: 0.8773 (mtp) REVERT: g 409 SER cc_start: 0.8743 (m) cc_final: 0.8358 (p) REVERT: g 421 MET cc_start: 0.8999 (mmm) cc_final: 0.8397 (tpp) REVERT: g 426 LYS cc_start: 0.9222 (mmpt) cc_final: 0.9021 (mmmt) REVERT: g 435 GLU cc_start: 0.8050 (mt-10) cc_final: 0.7810 (mt-10) REVERT: g 454 ARG cc_start: 0.9192 (mtm110) cc_final: 0.8752 (mtm110) REVERT: g 456 LEU cc_start: 0.9099 (mm) cc_final: 0.8801 (mm) REVERT: g 458 GLN cc_start: 0.8667 (mt0) cc_final: 0.8167 (mt0) REVERT: g 459 ASN cc_start: 0.8577 (m-40) cc_final: 0.8331 (m-40) REVERT: g 468 LEU cc_start: 0.9473 (tp) cc_final: 0.9238 (tp) REVERT: g 470 GLN cc_start: 0.9456 (mm110) cc_final: 0.9106 (mm-40) REVERT: g 472 ARG cc_start: 0.9177 (ttm110) cc_final: 0.8772 (tpt170) REVERT: g 492 VAL cc_start: 0.8916 (m) cc_final: 0.8296 (m) REVERT: g 501 GLU cc_start: 0.9116 (mt-10) cc_final: 0.8828 (mp0) REVERT: g 506 LYS cc_start: 0.9403 (mmtt) cc_final: 0.9136 (mmmm) REVERT: g 519 LEU cc_start: 0.9216 (tt) cc_final: 0.8774 (mm) REVERT: g 521 LEU cc_start: 0.9337 (mm) cc_final: 0.9109 (mm) REVERT: g 522 ARG cc_start: 0.8557 (ttm110) cc_final: 0.7655 (ttm110) REVERT: h 44 LEU cc_start: 0.8837 (tp) cc_final: 0.8610 (tp) REVERT: h 81 LYS cc_start: 0.8818 (mttt) cc_final: 0.8436 (mttm) REVERT: h 107 GLU cc_start: 0.8731 (tp30) cc_final: 0.7469 (tp30) REVERT: h 110 LYS cc_start: 0.9395 (mttt) cc_final: 0.8628 (mttt) REVERT: h 131 LYS cc_start: 0.9269 (tttp) cc_final: 0.8787 (tttp) REVERT: h 135 LEU cc_start: 0.9291 (mt) cc_final: 0.8805 (mp) REVERT: h 138 GLU cc_start: 0.9186 (mt-10) cc_final: 0.8864 (mt-10) REVERT: h 184 ASP cc_start: 0.8254 (m-30) cc_final: 0.8030 (m-30) REVERT: h 323 MET cc_start: 0.3964 (mmt) cc_final: 0.3453 (mmt) REVERT: h 406 ASN cc_start: 0.8440 (m-40) cc_final: 0.8078 (m-40) REVERT: h 418 MET cc_start: 0.8918 (tpt) cc_final: 0.8015 (tpt) REVERT: h 419 GLU cc_start: 0.9052 (tt0) cc_final: 0.8613 (tt0) REVERT: h 420 VAL cc_start: 0.9262 (m) cc_final: 0.9054 (m) REVERT: h 434 LYS cc_start: 0.9107 (mmtp) cc_final: 0.8145 (mmtm) REVERT: h 444 LYS cc_start: 0.9373 (tppt) cc_final: 0.8951 (tppp) REVERT: h 453 LEU cc_start: 0.8845 (mm) cc_final: 0.8595 (mm) REVERT: h 460 ASP cc_start: 0.7638 (t0) cc_final: 0.7277 (t0) REVERT: h 478 TRP cc_start: 0.7724 (m-10) cc_final: 0.7216 (m-10) REVERT: h 490 ASP cc_start: 0.8404 (t70) cc_final: 0.8180 (t0) REVERT: h 492 PHE cc_start: 0.9132 (t80) cc_final: 0.8391 (t80) REVERT: h 498 GLU cc_start: 0.8598 (mp0) cc_final: 0.8251 (pm20) REVERT: h 503 LYS cc_start: 0.9268 (tppt) cc_final: 0.8660 (tppt) REVERT: h 509 SER cc_start: 0.9291 (m) cc_final: 0.8747 (p) REVERT: h 511 THR cc_start: 0.9103 (m) cc_final: 0.8854 (m) REVERT: h 512 GLU cc_start: 0.9290 (tt0) cc_final: 0.8666 (tm-30) REVERT: h 514 THR cc_start: 0.9168 (t) cc_final: 0.8858 (p) REVERT: q 27 GLN cc_start: 0.7955 (pp30) cc_final: 0.6724 (pp30) REVERT: q 30 LYS cc_start: 0.9076 (mttt) cc_final: 0.8502 (mttt) REVERT: q 40 GLN cc_start: 0.9171 (mm-40) cc_final: 0.8787 (mm-40) REVERT: q 46 MET cc_start: 0.6495 (ttp) cc_final: 0.5936 (ttp) REVERT: q 52 ASN cc_start: 0.8022 (p0) cc_final: 0.7674 (p0) REVERT: q 56 VAL cc_start: 0.8756 (t) cc_final: 0.8473 (p) REVERT: q 83 LYS cc_start: 0.9426 (mttt) cc_final: 0.9045 (mttp) REVERT: q 87 MET cc_start: 0.9006 (mpp) cc_final: 0.8748 (mmp) REVERT: q 91 GLN cc_start: 0.9172 (pt0) cc_final: 0.8968 (pt0) REVERT: q 93 LYS cc_start: 0.9072 (tmtt) cc_final: 0.8712 (pttm) REVERT: q 96 MET cc_start: 0.9068 (mmm) cc_final: 0.8344 (mmm) REVERT: q 102 LEU cc_start: 0.9224 (mt) cc_final: 0.9003 (mt) REVERT: q 109 GLU cc_start: 0.8835 (mm-30) cc_final: 0.8199 (mm-30) REVERT: q 117 LEU cc_start: 0.9418 (mt) cc_final: 0.8979 (mm) REVERT: q 120 MET cc_start: 0.8468 (mtm) cc_final: 0.8112 (mtm) REVERT: q 122 LEU cc_start: 0.8111 (tp) cc_final: 0.7589 (tp) REVERT: q 123 SER cc_start: 0.8672 (t) cc_final: 0.8284 (p) REVERT: q 127 ILE cc_start: 0.8810 (mt) cc_final: 0.8456 (mm) REVERT: q 128 ILE cc_start: 0.9103 (mt) cc_final: 0.8836 (mt) REVERT: q 132 ASN cc_start: 0.9162 (m-40) cc_final: 0.8848 (m110) REVERT: q 133 MET cc_start: 0.9018 (mmp) cc_final: 0.8595 (mmp) REVERT: q 138 THR cc_start: 0.9069 (m) cc_final: 0.8730 (p) REVERT: q 142 LEU cc_start: 0.9431 (mt) cc_final: 0.9192 (pp) REVERT: q 143 ASP cc_start: 0.9184 (m-30) cc_final: 0.8828 (m-30) REVERT: q 152 ASP cc_start: 0.9133 (t0) cc_final: 0.8488 (t0) REVERT: q 203 ASN cc_start: 0.6543 (t0) cc_final: 0.5574 (m110) REVERT: q 213 MET cc_start: 0.7638 (tpp) cc_final: 0.7269 (tpp) REVERT: q 328 GLU cc_start: 0.8633 (mt-10) cc_final: 0.8330 (tm-30) REVERT: q 329 LEU cc_start: 0.9254 (mt) cc_final: 0.8478 (mt) REVERT: q 393 ASN cc_start: 0.8420 (m110) cc_final: 0.8121 (m-40) REVERT: q 409 LYS cc_start: 0.9234 (pttp) cc_final: 0.8842 (mmmt) REVERT: q 428 ILE cc_start: 0.8527 (mt) cc_final: 0.8185 (tt) REVERT: q 452 PHE cc_start: 0.9059 (t80) cc_final: 0.8629 (t80) REVERT: q 461 ARG cc_start: 0.9041 (ptp-170) cc_final: 0.8660 (ptt-90) REVERT: q 465 GLU cc_start: 0.8565 (pp20) cc_final: 0.8264 (pp20) REVERT: q 469 LEU cc_start: 0.8537 (mm) cc_final: 0.8328 (mm) REVERT: q 477 ASN cc_start: 0.9292 (m-40) cc_final: 0.8936 (m-40) REVERT: q 514 GLU cc_start: 0.9009 (mm-30) cc_final: 0.8415 (mp0) REVERT: q 520 MET cc_start: 0.9271 (mpp) cc_final: 0.9064 (mpp) REVERT: q 521 LEU cc_start: 0.9192 (tp) cc_final: 0.8988 (tp) REVERT: z 27 GLU cc_start: 0.9052 (mt-10) cc_final: 0.8726 (pt0) REVERT: z 30 GLN cc_start: 0.8364 (tt0) cc_final: 0.8091 (tp40) REVERT: z 40 LYS cc_start: 0.8968 (mmmt) cc_final: 0.8543 (mppt) REVERT: z 45 MET cc_start: 0.7883 (mtm) cc_final: 0.7555 (mtm) REVERT: z 96 CYS cc_start: 0.9513 (t) cc_final: 0.9240 (t) REVERT: z 103 ARG cc_start: 0.9278 (tmt170) cc_final: 0.8791 (tmm-80) REVERT: z 108 PHE cc_start: 0.9084 (m-80) cc_final: 0.8859 (m-80) REVERT: z 111 GLU cc_start: 0.7914 (tm-30) cc_final: 0.7575 (tm-30) REVERT: z 114 HIS cc_start: 0.8496 (t-90) cc_final: 0.8119 (t-90) REVERT: z 117 ILE cc_start: 0.9300 (mm) cc_final: 0.8819 (mm) REVERT: z 118 ILE cc_start: 0.9096 (mt) cc_final: 0.8072 (mm) REVERT: z 122 PHE cc_start: 0.8843 (m-10) cc_final: 0.8345 (m-10) REVERT: z 124 ILE cc_start: 0.9490 (mm) cc_final: 0.9110 (mm) REVERT: z 126 ARG cc_start: 0.9377 (ttp80) cc_final: 0.8395 (tmm-80) REVERT: z 127 LYS cc_start: 0.9518 (mmmt) cc_final: 0.9306 (mmmm) REVERT: z 128 GLU cc_start: 0.9143 (mm-30) cc_final: 0.8417 (mm-30) REVERT: z 130 MET cc_start: 0.9320 (mmp) cc_final: 0.8981 (mmm) REVERT: z 131 LYS cc_start: 0.9422 (mttt) cc_final: 0.9215 (ttpp) REVERT: z 147 ARG cc_start: 0.8939 (ppt170) cc_final: 0.8639 (ttp80) REVERT: z 149 PHE cc_start: 0.8915 (m-80) cc_final: 0.8610 (m-80) REVERT: z 158 LEU cc_start: 0.9327 (tp) cc_final: 0.9059 (tp) REVERT: z 161 LYS cc_start: 0.8462 (mmtt) cc_final: 0.8007 (mmtt) REVERT: z 170 LEU cc_start: 0.9561 (mt) cc_final: 0.9308 (mt) REVERT: z 192 HIS cc_start: 0.8863 (m90) cc_final: 0.8581 (m90) REVERT: z 197 MET cc_start: 0.8244 (mtp) cc_final: 0.7863 (mtp) REVERT: z 279 ASP cc_start: 0.8139 (m-30) cc_final: 0.7866 (m-30) REVERT: z 291 LYS cc_start: 0.8505 (tppt) cc_final: 0.8197 (tppt) REVERT: z 312 HIS cc_start: 0.9163 (m90) cc_final: 0.8817 (m-70) REVERT: z 324 ASN cc_start: 0.9544 (t0) cc_final: 0.9234 (t0) REVERT: z 325 MET cc_start: 0.9131 (ptp) cc_final: 0.8724 (ptp) REVERT: z 366 TYR cc_start: 0.8325 (m-80) cc_final: 0.8114 (m-80) REVERT: z 369 GLU cc_start: 0.8827 (tm-30) cc_final: 0.8576 (pt0) REVERT: z 377 THR cc_start: 0.8139 (m) cc_final: 0.7777 (m) REVERT: z 392 LYS cc_start: 0.9235 (tmmt) cc_final: 0.8994 (tmmt) REVERT: z 404 ASN cc_start: 0.9398 (m-40) cc_final: 0.9031 (m-40) REVERT: z 407 LYS cc_start: 0.8956 (ptpp) cc_final: 0.8675 (pttm) REVERT: z 408 ASP cc_start: 0.8982 (t0) cc_final: 0.8538 (t70) REVERT: z 410 ASN cc_start: 0.8696 (m-40) cc_final: 0.8095 (m-40) REVERT: z 412 ILE cc_start: 0.9094 (mt) cc_final: 0.8517 (mp) REVERT: z 431 MET cc_start: 0.8348 (ptt) cc_final: 0.8145 (ptt) REVERT: z 439 LYS cc_start: 0.9293 (ttmt) cc_final: 0.8698 (tptp) REVERT: z 442 THR cc_start: 0.8801 (p) cc_final: 0.8495 (p) REVERT: z 449 GLU cc_start: 0.9205 (tp30) cc_final: 0.8514 (tm-30) REVERT: z 452 LEU cc_start: 0.9185 (mt) cc_final: 0.8889 (mt) REVERT: z 456 LYS cc_start: 0.9565 (mttp) cc_final: 0.9078 (mttm) REVERT: z 460 LYS cc_start: 0.9462 (tttt) cc_final: 0.8958 (tmtt) REVERT: z 475 ASP cc_start: 0.9139 (t70) cc_final: 0.8884 (t70) REVERT: z 494 ASN cc_start: 0.8637 (p0) cc_final: 0.8368 (p0) REVERT: z 495 ILE cc_start: 0.8178 (mm) cc_final: 0.7881 (mm) REVERT: z 504 GLU cc_start: 0.9273 (mm-30) cc_final: 0.8614 (mm-30) REVERT: z 507 TRP cc_start: 0.7898 (m100) cc_final: 0.7622 (m100) REVERT: z 514 ARG cc_start: 0.9394 (ttt180) cc_final: 0.8539 (ptm-80) REVERT: z 515 ASN cc_start: 0.9338 (m-40) cc_final: 0.9039 (m110) REVERT: P 176 ARG cc_start: 0.6274 (tpt170) cc_final: 0.5959 (tpt-90) REVERT: P 213 LYS cc_start: 0.6612 (tmtt) cc_final: 0.6343 (ttpp) outliers start: 1 outliers final: 0 residues processed: 2215 average time/residue: 0.6380 time to fit residues: 2344.8008 Evaluate side-chains 2002 residues out of total 7249 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2002 time to evaluate : 5.780 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 849 random chunks: chunk 506 optimal weight: 0.7980 chunk 326 optimal weight: 0.0060 chunk 488 optimal weight: 0.4980 chunk 246 optimal weight: 9.9990 chunk 160 optimal weight: 10.0000 chunk 158 optimal weight: 0.0970 chunk 520 optimal weight: 1.9990 chunk 557 optimal weight: 8.9990 chunk 404 optimal weight: 2.9990 chunk 76 optimal weight: 7.9990 chunk 643 optimal weight: 8.9990 overall best weight: 0.6796 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 89 GLN ** A 499 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 514 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 486 ASN ** E 509 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 536 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 188 GLN ** G 443 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 477 GLN ** G 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 25 GLN H 57 ASN ** Q 235 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 106 HIS Z 461 ASN Z 515 ASN b 296 GLN ** d 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 424 HIS ** e 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 543 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 553 ASN ** g 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 235 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 221 HIS Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6882 moved from start: 0.6046 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.093 66347 Z= 0.172 Angle : 0.591 12.080 89493 Z= 0.306 Chirality : 0.043 0.208 10696 Planarity : 0.003 0.062 11542 Dihedral : 4.031 21.972 9070 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 15.16 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.14 % Favored : 96.76 % Rotamer: Outliers : 0.04 % Allowed : 0.63 % Favored : 99.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.01 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.80 (0.09), residues: 8544 helix: 1.61 (0.08), residues: 4353 sheet: 0.07 (0.18), residues: 829 loop : -0.76 (0.11), residues: 3362 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP h 497 HIS 0.013 0.001 HIS e 50 PHE 0.032 0.002 PHE z 132 TYR 0.028 0.001 TYR z 355 ARG 0.014 0.001 ARG H 402 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2216 residues out of total 7249 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 2213 time to evaluate : 5.686 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 14 PHE cc_start: 0.6580 (t80) cc_final: 0.6158 (t80) REVERT: A 23 ASP cc_start: 0.9129 (p0) cc_final: 0.8818 (p0) REVERT: A 24 ASP cc_start: 0.9038 (m-30) cc_final: 0.8642 (m-30) REVERT: A 27 ASN cc_start: 0.8865 (m110) cc_final: 0.8599 (m110) REVERT: A 28 GLN cc_start: 0.8933 (mt0) cc_final: 0.8344 (mm-40) REVERT: A 30 VAL cc_start: 0.9083 (t) cc_final: 0.8621 (t) REVERT: A 34 MET cc_start: 0.8865 (mtp) cc_final: 0.8060 (mtp) REVERT: A 41 LYS cc_start: 0.9469 (mtpt) cc_final: 0.9156 (mtmm) REVERT: A 52 MET cc_start: 0.7861 (ttm) cc_final: 0.7117 (ttm) REVERT: A 53 LEU cc_start: 0.8128 (mp) cc_final: 0.7870 (mp) REVERT: A 65 ASP cc_start: 0.8407 (t70) cc_final: 0.8126 (t0) REVERT: A 72 LEU cc_start: 0.8951 (mm) cc_final: 0.8726 (mm) REVERT: A 82 ILE cc_start: 0.9407 (mt) cc_final: 0.9206 (mt) REVERT: A 85 GLU cc_start: 0.9282 (mp0) cc_final: 0.8841 (mp0) REVERT: A 89 GLN cc_start: 0.9139 (pt0) cc_final: 0.8885 (mm-40) REVERT: A 90 GLN cc_start: 0.8899 (mm110) cc_final: 0.8397 (mm110) REVERT: A 107 GLU cc_start: 0.8424 (tp30) cc_final: 0.7293 (tp30) REVERT: A 111 ARG cc_start: 0.8482 (mtt-85) cc_final: 0.7957 (mmt90) REVERT: A 117 LYS cc_start: 0.9220 (mtmt) cc_final: 0.8897 (mtmm) REVERT: A 118 ASN cc_start: 0.9274 (m-40) cc_final: 0.9067 (m110) REVERT: A 121 HIS cc_start: 0.8720 (t-90) cc_final: 0.8152 (t-90) REVERT: A 131 VAL cc_start: 0.9437 (t) cc_final: 0.8366 (t) REVERT: A 134 ARG cc_start: 0.9350 (ptp-110) cc_final: 0.9026 (ptt-90) REVERT: A 138 ARG cc_start: 0.9332 (mtp180) cc_final: 0.9091 (ptp-170) REVERT: A 149 ASP cc_start: 0.7634 (t70) cc_final: 0.7322 (t0) REVERT: A 164 MET cc_start: 0.7605 (mtt) cc_final: 0.7208 (mtt) REVERT: A 175 PHE cc_start: 0.8808 (t80) cc_final: 0.7940 (t80) REVERT: A 182 ASP cc_start: 0.9279 (t0) cc_final: 0.8940 (m-30) REVERT: A 198 TYR cc_start: 0.7655 (m-80) cc_final: 0.7237 (m-80) REVERT: A 256 MET cc_start: 0.5435 (tmm) cc_final: 0.4939 (mmt) REVERT: A 309 GLU cc_start: 0.9405 (mm-30) cc_final: 0.9091 (mp0) REVERT: A 310 PHE cc_start: 0.9103 (m-10) cc_final: 0.8731 (m-10) REVERT: A 359 ASP cc_start: 0.8902 (m-30) cc_final: 0.8450 (t0) REVERT: A 403 HIS cc_start: 0.8668 (m90) cc_final: 0.8165 (m90) REVERT: A 404 ASP cc_start: 0.9397 (m-30) cc_final: 0.9161 (m-30) REVERT: A 415 SER cc_start: 0.9002 (m) cc_final: 0.8544 (p) REVERT: A 431 ILE cc_start: 0.8978 (mm) cc_final: 0.8759 (mm) REVERT: A 445 GLN cc_start: 0.8440 (tt0) cc_final: 0.7877 (tt0) REVERT: A 450 GLU cc_start: 0.8369 (mm-30) cc_final: 0.8133 (mm-30) REVERT: A 458 ILE cc_start: 0.9427 (mm) cc_final: 0.9138 (mm) REVERT: A 460 LYS cc_start: 0.9492 (tttt) cc_final: 0.9005 (ttpp) REVERT: A 461 THR cc_start: 0.8750 (m) cc_final: 0.8120 (p) REVERT: A 468 LYS cc_start: 0.9051 (mmtt) cc_final: 0.8756 (mmtm) REVERT: A 472 GLU cc_start: 0.9099 (mm-30) cc_final: 0.8320 (mm-30) REVERT: A 473 LEU cc_start: 0.9584 (mm) cc_final: 0.9333 (mm) REVERT: A 476 LYS cc_start: 0.9293 (mttt) cc_final: 0.8801 (mttt) REVERT: A 481 HIS cc_start: 0.8916 (m-70) cc_final: 0.8640 (m-70) REVERT: A 486 MET cc_start: 0.9202 (ttm) cc_final: 0.8675 (tmm) REVERT: A 490 GLU cc_start: 0.8007 (mt-10) cc_final: 0.7744 (mp0) REVERT: A 497 TYR cc_start: 0.7508 (t80) cc_final: 0.7122 (t80) REVERT: A 512 GLU cc_start: 0.7851 (mm-30) cc_final: 0.6790 (mm-30) REVERT: A 526 LYS cc_start: 0.9113 (mmtm) cc_final: 0.8895 (mmtm) REVERT: A 533 GLU cc_start: 0.9088 (tp30) cc_final: 0.8438 (tp30) REVERT: B 23 PHE cc_start: 0.8636 (m-80) cc_final: 0.8036 (m-80) REVERT: B 40 LYS cc_start: 0.8736 (mmmt) cc_final: 0.8459 (mmmm) REVERT: B 42 MET cc_start: 0.7356 (mmm) cc_final: 0.6805 (mmm) REVERT: B 44 LYS cc_start: 0.8305 (tttp) cc_final: 0.8022 (tttp) REVERT: B 66 SER cc_start: 0.9124 (m) cc_final: 0.8805 (p) REVERT: B 69 LEU cc_start: 0.8487 (mm) cc_final: 0.8174 (mm) REVERT: B 75 LYS cc_start: 0.9341 (mttm) cc_final: 0.8804 (mttm) REVERT: B 98 LEU cc_start: 0.9275 (tp) cc_final: 0.8874 (pp) REVERT: B 99 SER cc_start: 0.9609 (m) cc_final: 0.9256 (p) REVERT: B 101 GLU cc_start: 0.8994 (mm-30) cc_final: 0.8276 (mm-30) REVERT: B 125 ARG cc_start: 0.9435 (mtp-110) cc_final: 0.9197 (ptp-110) REVERT: B 132 LEU cc_start: 0.9510 (mt) cc_final: 0.9120 (tp) REVERT: B 148 MET cc_start: 0.6797 (ptt) cc_final: 0.6556 (ptt) REVERT: B 155 HIS cc_start: 0.8287 (m90) cc_final: 0.7735 (t70) REVERT: B 212 PHE cc_start: 0.8139 (t80) cc_final: 0.7897 (t80) REVERT: B 353 PHE cc_start: 0.7112 (m-80) cc_final: 0.6279 (m-80) REVERT: B 409 MET cc_start: 0.8812 (mmp) cc_final: 0.8429 (mmp) REVERT: B 415 VAL cc_start: 0.9532 (t) cc_final: 0.9155 (t) REVERT: B 431 GLU cc_start: 0.9059 (pt0) cc_final: 0.8778 (pp20) REVERT: B 437 LEU cc_start: 0.9212 (mt) cc_final: 0.8864 (mt) REVERT: B 458 LYS cc_start: 0.9144 (mttt) cc_final: 0.8592 (mmmt) REVERT: B 492 LYS cc_start: 0.9289 (tttt) cc_final: 0.8663 (mppt) REVERT: B 495 ARG cc_start: 0.9106 (ttt180) cc_final: 0.8035 (ttm-80) REVERT: B 499 SER cc_start: 0.9480 (t) cc_final: 0.9204 (p) REVERT: D 19 GLU cc_start: 0.8815 (mp0) cc_final: 0.8458 (mp0) REVERT: D 21 ARG cc_start: 0.8967 (mtm110) cc_final: 0.8626 (ptp-110) REVERT: D 42 LYS cc_start: 0.8308 (mmtt) cc_final: 0.7962 (mmtm) REVERT: D 44 MET cc_start: 0.8367 (mmp) cc_final: 0.7980 (mmp) REVERT: D 47 MET cc_start: 0.7751 (tpt) cc_final: 0.7451 (tpt) REVERT: D 59 ASN cc_start: 0.8248 (p0) cc_final: 0.6668 (t0) REVERT: D 68 MET cc_start: 0.9232 (ptm) cc_final: 0.8777 (ppp) REVERT: D 71 LEU cc_start: 0.8375 (mm) cc_final: 0.8094 (mm) REVERT: D 77 MET cc_start: 0.8961 (mmp) cc_final: 0.8639 (mmp) REVERT: D 80 GLU cc_start: 0.9088 (mt-10) cc_final: 0.8690 (mt-10) REVERT: D 85 GLN cc_start: 0.8344 (tp40) cc_final: 0.7880 (tp40) REVERT: D 91 ASP cc_start: 0.6490 (t0) cc_final: 0.6166 (t0) REVERT: D 103 LEU cc_start: 0.9468 (mt) cc_final: 0.9228 (mt) REVERT: D 112 ASN cc_start: 0.8837 (m-40) cc_final: 0.8614 (m-40) REVERT: D 113 LYS cc_start: 0.9337 (mttt) cc_final: 0.9103 (mttt) REVERT: D 115 ILE cc_start: 0.8571 (mp) cc_final: 0.8365 (mp) REVERT: D 125 GLN cc_start: 0.9604 (mp10) cc_final: 0.9387 (mp10) REVERT: D 129 LYS cc_start: 0.9309 (mtmm) cc_final: 0.8981 (mttt) REVERT: D 137 GLU cc_start: 0.9337 (tm-30) cc_final: 0.8636 (tm-30) REVERT: D 138 MET cc_start: 0.8947 (mmp) cc_final: 0.8451 (mmm) REVERT: D 169 PHE cc_start: 0.8794 (m-80) cc_final: 0.8558 (m-80) REVERT: D 199 LYS cc_start: 0.8623 (mptt) cc_final: 0.8275 (mmtt) REVERT: D 378 VAL cc_start: 0.9112 (t) cc_final: 0.8609 (t) REVERT: D 395 HIS cc_start: 0.9319 (t70) cc_final: 0.9091 (t70) REVERT: D 424 ARG cc_start: 0.9366 (tpm170) cc_final: 0.8992 (tpm170) REVERT: D 425 LEU cc_start: 0.9338 (mt) cc_final: 0.9120 (mt) REVERT: D 427 LYS cc_start: 0.9224 (tttt) cc_final: 0.8719 (mtmt) REVERT: D 428 GLU cc_start: 0.9140 (tm-30) cc_final: 0.8835 (tm-30) REVERT: D 441 GLN cc_start: 0.9103 (tp40) cc_final: 0.8567 (tp40) REVERT: D 442 GLU cc_start: 0.9200 (mm-30) cc_final: 0.8104 (mm-30) REVERT: D 447 LEU cc_start: 0.9053 (mt) cc_final: 0.8717 (mt) REVERT: D 456 GLU cc_start: 0.8758 (tp30) cc_final: 0.8105 (tp30) REVERT: D 464 LYS cc_start: 0.9137 (pttp) cc_final: 0.8712 (pttp) REVERT: D 510 LEU cc_start: 0.9304 (mm) cc_final: 0.9057 (mp) REVERT: D 513 GLU cc_start: 0.9030 (tm-30) cc_final: 0.8386 (tp30) REVERT: D 516 LYS cc_start: 0.9107 (mtmt) cc_final: 0.8784 (mttt) REVERT: D 519 LEU cc_start: 0.9273 (mt) cc_final: 0.8821 (mt) REVERT: D 520 ARG cc_start: 0.7985 (mtp85) cc_final: 0.6689 (mtp85) REVERT: D 521 ILE cc_start: 0.8789 (mt) cc_final: 0.8498 (tp) REVERT: D 522 ASP cc_start: 0.8627 (t70) cc_final: 0.7389 (p0) REVERT: E 70 LEU cc_start: 0.9064 (mp) cc_final: 0.8676 (mp) REVERT: E 93 GLN cc_start: 0.9084 (tp-100) cc_final: 0.8702 (tp40) REVERT: E 113 ASP cc_start: 0.8484 (t70) cc_final: 0.8266 (m-30) REVERT: E 135 GLU cc_start: 0.9236 (mt-10) cc_final: 0.8863 (mt-10) REVERT: E 137 ILE cc_start: 0.9412 (tp) cc_final: 0.9109 (pt) REVERT: E 142 HIS cc_start: 0.8591 (t-90) cc_final: 0.7858 (t-90) REVERT: E 144 ILE cc_start: 0.8758 (tt) cc_final: 0.8423 (tt) REVERT: E 145 LYS cc_start: 0.9517 (mmtt) cc_final: 0.9174 (mmtt) REVERT: E 152 GLU cc_start: 0.9091 (tm-30) cc_final: 0.8591 (tm-30) REVERT: E 160 LYS cc_start: 0.9423 (tptp) cc_final: 0.8875 (mmtm) REVERT: E 161 LEU cc_start: 0.9112 (mt) cc_final: 0.8742 (mt) REVERT: E 162 GLU cc_start: 0.9178 (tt0) cc_final: 0.8664 (tm-30) REVERT: E 163 GLU cc_start: 0.9081 (mt-10) cc_final: 0.8776 (mt-10) REVERT: E 431 ARG cc_start: 0.9257 (ptm-80) cc_final: 0.8846 (ptm-80) REVERT: E 435 LYS cc_start: 0.8010 (ptpp) cc_final: 0.7525 (pttm) REVERT: E 450 MET cc_start: 0.9167 (ptp) cc_final: 0.8872 (ptp) REVERT: E 456 GLU cc_start: 0.9248 (mp0) cc_final: 0.8918 (pm20) REVERT: E 461 GLN cc_start: 0.9190 (mm110) cc_final: 0.8689 (mp10) REVERT: E 481 MET cc_start: 0.8629 (mtp) cc_final: 0.8079 (mtp) REVERT: E 485 GLU cc_start: 0.8585 (tt0) cc_final: 0.8294 (tt0) REVERT: E 489 LEU cc_start: 0.9439 (mm) cc_final: 0.9108 (mt) REVERT: E 499 LYS cc_start: 0.9254 (mttt) cc_final: 0.8714 (mttt) REVERT: E 501 LYS cc_start: 0.9381 (mppt) cc_final: 0.8965 (ptpp) REVERT: E 502 GLN cc_start: 0.9044 (mm-40) cc_final: 0.8624 (mm-40) REVERT: E 515 LEU cc_start: 0.8808 (tp) cc_final: 0.8454 (tt) REVERT: E 520 ASN cc_start: 0.7361 (p0) cc_final: 0.6296 (p0) REVERT: E 522 MET cc_start: 0.8349 (mmt) cc_final: 0.7576 (mmt) REVERT: E 524 GLU cc_start: 0.8950 (pp20) cc_final: 0.8522 (pp20) REVERT: E 526 PHE cc_start: 0.8918 (m-80) cc_final: 0.8657 (m-10) REVERT: E 537 GLN cc_start: 0.8831 (mt0) cc_final: 0.8440 (tm-30) REVERT: E 538 ILE cc_start: 0.9595 (mm) cc_final: 0.9250 (tp) REVERT: E 543 GLN cc_start: 0.9184 (pp30) cc_final: 0.8782 (pp30) REVERT: E 544 LEU cc_start: 0.9256 (tt) cc_final: 0.9030 (tt) REVERT: E 546 ARG cc_start: 0.8857 (ttm-80) cc_final: 0.8643 (tpp-160) REVERT: E 548 ILE cc_start: 0.9173 (mt) cc_final: 0.8792 (mm) REVERT: E 550 LYS cc_start: 0.8769 (pttt) cc_final: 0.8412 (pttt) REVERT: E 552 ASP cc_start: 0.7623 (m-30) cc_final: 0.6972 (m-30) REVERT: E 554 VAL cc_start: 0.9093 (t) cc_final: 0.8753 (p) REVERT: G 33 ASP cc_start: 0.8504 (p0) cc_final: 0.8179 (p0) REVERT: G 42 LYS cc_start: 0.8769 (mmmt) cc_final: 0.8517 (mmmt) REVERT: G 44 MET cc_start: 0.8380 (mmm) cc_final: 0.7995 (mmp) REVERT: G 57 LEU cc_start: 0.8598 (mt) cc_final: 0.8084 (mm) REVERT: G 66 ARG cc_start: 0.9155 (ttp-170) cc_final: 0.8948 (ttp-170) REVERT: G 72 HIS cc_start: 0.7857 (t-90) cc_final: 0.7459 (t-90) REVERT: G 78 MET cc_start: 0.9298 (mtm) cc_final: 0.8946 (ptm) REVERT: G 99 LEU cc_start: 0.9038 (tp) cc_final: 0.8784 (tp) REVERT: G 102 GLU cc_start: 0.9073 (mm-30) cc_final: 0.8319 (mm-30) REVERT: G 106 GLN cc_start: 0.9005 (mm-40) cc_final: 0.8645 (mm-40) REVERT: G 107 CYS cc_start: 0.8943 (p) cc_final: 0.8549 (p) REVERT: G 112 ILE cc_start: 0.8764 (tp) cc_final: 0.8314 (tp) REVERT: G 113 GLU cc_start: 0.8685 (mp0) cc_final: 0.8357 (mp0) REVERT: G 114 LYS cc_start: 0.9365 (mmtp) cc_final: 0.8840 (mmtp) REVERT: G 117 HIS cc_start: 0.8518 (t-90) cc_final: 0.8088 (t-90) REVERT: G 122 ILE cc_start: 0.8863 (pt) cc_final: 0.8534 (pt) REVERT: G 123 GLN cc_start: 0.9197 (mt0) cc_final: 0.8832 (mm110) REVERT: G 125 LEU cc_start: 0.8696 (mt) cc_final: 0.8370 (mt) REVERT: G 133 LEU cc_start: 0.9461 (mt) cc_final: 0.9253 (mt) REVERT: G 134 GLU cc_start: 0.9187 (mt-10) cc_final: 0.8781 (mt-10) REVERT: G 137 LYS cc_start: 0.9326 (tptp) cc_final: 0.9001 (tptp) REVERT: G 151 MET cc_start: 0.8804 (mmp) cc_final: 0.8092 (mmp) REVERT: G 167 TRP cc_start: 0.8274 (m-90) cc_final: 0.7897 (m-10) REVERT: G 172 CYS cc_start: 0.9442 (m) cc_final: 0.9215 (m) REVERT: G 177 ASP cc_start: 0.9150 (m-30) cc_final: 0.8944 (m-30) REVERT: G 400 MET cc_start: 0.9085 (mtm) cc_final: 0.8579 (tpp) REVERT: G 421 MET cc_start: 0.9458 (tpt) cc_final: 0.8180 (tpt) REVERT: G 426 LYS cc_start: 0.8960 (tppt) cc_final: 0.8247 (tptp) REVERT: G 429 GLU cc_start: 0.8737 (mt-10) cc_final: 0.8391 (pt0) REVERT: G 432 LYS cc_start: 0.9231 (mtmm) cc_final: 0.8861 (mttt) REVERT: G 439 GLN cc_start: 0.9195 (pt0) cc_final: 0.8684 (pp30) REVERT: G 447 ASP cc_start: 0.8815 (t70) cc_final: 0.8002 (t70) REVERT: G 449 MET cc_start: 0.9059 (mmp) cc_final: 0.8752 (mmm) REVERT: G 450 GLU cc_start: 0.8300 (mt-10) cc_final: 0.8063 (mt-10) REVERT: G 454 ARG cc_start: 0.9138 (ttm110) cc_final: 0.8771 (ptp-110) REVERT: G 458 GLN cc_start: 0.9293 (tp-100) cc_final: 0.8984 (tp-100) REVERT: G 459 ASN cc_start: 0.9059 (m-40) cc_final: 0.8681 (m-40) REVERT: G 470 GLN cc_start: 0.9168 (mt0) cc_final: 0.8717 (mt0) REVERT: G 472 ARG cc_start: 0.9003 (tpt170) cc_final: 0.8460 (tpt170) REVERT: G 488 LYS cc_start: 0.8752 (mttt) cc_final: 0.8545 (tttt) REVERT: G 494 MET cc_start: 0.7990 (mmp) cc_final: 0.7393 (mmp) REVERT: G 511 LYS cc_start: 0.9460 (pttp) cc_final: 0.9088 (ptmm) REVERT: G 515 GLU cc_start: 0.8890 (mt-10) cc_final: 0.8380 (mm-30) REVERT: G 516 SER cc_start: 0.9144 (t) cc_final: 0.8710 (p) REVERT: G 521 LEU cc_start: 0.9334 (mt) cc_final: 0.8896 (mt) REVERT: G 525 ASP cc_start: 0.7666 (p0) cc_final: 0.6846 (t0) REVERT: G 526 ILE cc_start: 0.8696 (mp) cc_final: 0.8345 (mm) REVERT: H 23 LYS cc_start: 0.8444 (ptmt) cc_final: 0.7891 (tttt) REVERT: H 37 GLN cc_start: 0.8995 (tm-30) cc_final: 0.8739 (tm-30) REVERT: H 41 LYS cc_start: 0.9218 (tmmt) cc_final: 0.8854 (tptt) REVERT: H 49 SER cc_start: 0.7728 (m) cc_final: 0.7148 (p) REVERT: H 107 GLU cc_start: 0.8746 (tp30) cc_final: 0.7733 (tp30) REVERT: H 108 LEU cc_start: 0.9461 (mt) cc_final: 0.9171 (mt) REVERT: H 109 MET cc_start: 0.9200 (mmm) cc_final: 0.8744 (mmm) REVERT: H 110 LYS cc_start: 0.8872 (mtpp) cc_final: 0.8248 (mtpp) REVERT: H 113 LYS cc_start: 0.9154 (tttt) cc_final: 0.8592 (ttpp) REVERT: H 116 LEU cc_start: 0.9537 (mp) cc_final: 0.9287 (mt) REVERT: H 126 MET cc_start: 0.8789 (mtm) cc_final: 0.8114 (tmm) REVERT: H 138 GLU cc_start: 0.9211 (pt0) cc_final: 0.8872 (pp20) REVERT: H 355 MET cc_start: 0.8245 (tpt) cc_final: 0.8016 (ppp) REVERT: H 406 ASN cc_start: 0.8242 (m-40) cc_final: 0.6622 (p0) REVERT: H 408 LEU cc_start: 0.8805 (mm) cc_final: 0.8401 (mm) REVERT: H 409 ILE cc_start: 0.8429 (pt) cc_final: 0.7766 (mp) REVERT: H 422 LYS cc_start: 0.9424 (tptm) cc_final: 0.8474 (tttt) REVERT: H 424 LEU cc_start: 0.9538 (mt) cc_final: 0.9283 (mt) REVERT: H 425 ARG cc_start: 0.9167 (mtt-85) cc_final: 0.8683 (mtm110) REVERT: H 426 ASP cc_start: 0.9268 (m-30) cc_final: 0.8998 (m-30) REVERT: H 446 LEU cc_start: 0.9508 (mt) cc_final: 0.9146 (mt) REVERT: H 452 GLN cc_start: 0.9034 (mt0) cc_final: 0.8259 (mm-40) REVERT: H 455 GLU cc_start: 0.9059 (mt-10) cc_final: 0.8559 (mt-10) REVERT: H 460 ASP cc_start: 0.8558 (t70) cc_final: 0.7990 (t0) REVERT: H 463 GLU cc_start: 0.9030 (tt0) cc_final: 0.8318 (tt0) REVERT: H 465 LEU cc_start: 0.9269 (mt) cc_final: 0.9004 (mt) REVERT: H 469 ARG cc_start: 0.9243 (mtm110) cc_final: 0.8977 (ptp90) REVERT: H 483 PHE cc_start: 0.9161 (p90) cc_final: 0.8838 (p90) REVERT: H 498 GLU cc_start: 0.8618 (mm-30) cc_final: 0.8409 (mm-30) REVERT: H 503 LYS cc_start: 0.9582 (mmtt) cc_final: 0.9354 (mmmm) REVERT: H 504 ILE cc_start: 0.9137 (mt) cc_final: 0.8720 (pt) REVERT: H 508 ASN cc_start: 0.9195 (m110) cc_final: 0.8883 (m-40) REVERT: Q 14 PHE cc_start: 0.7453 (m-80) cc_final: 0.7163 (m-80) REVERT: Q 30 LYS cc_start: 0.9221 (tttt) cc_final: 0.8855 (ptmm) REVERT: Q 37 GLU cc_start: 0.8260 (mt-10) cc_final: 0.8035 (mt-10) REVERT: Q 42 CYS cc_start: 0.8120 (p) cc_final: 0.7393 (p) REVERT: Q 72 LEU cc_start: 0.9398 (mt) cc_final: 0.8955 (mt) REVERT: Q 74 GLU cc_start: 0.8784 (mt-10) cc_final: 0.8093 (mt-10) REVERT: Q 77 ILE cc_start: 0.8203 (mt) cc_final: 0.7876 (mt) REVERT: Q 83 LYS cc_start: 0.9270 (mttm) cc_final: 0.8717 (mmtm) REVERT: Q 87 MET cc_start: 0.9280 (mmp) cc_final: 0.8941 (mmp) REVERT: Q 90 GLU cc_start: 0.8909 (tm-30) cc_final: 0.8515 (tm-30) REVERT: Q 91 GLN cc_start: 0.9401 (mt0) cc_final: 0.9031 (mt0) REVERT: Q 92 GLN cc_start: 0.8869 (mm110) cc_final: 0.8146 (mm110) REVERT: Q 93 LYS cc_start: 0.9146 (tptt) cc_final: 0.8897 (tmtt) REVERT: Q 95 ASP cc_start: 0.9049 (t0) cc_final: 0.8114 (t0) REVERT: Q 96 MET cc_start: 0.8218 (mmp) cc_final: 0.7789 (mmm) REVERT: Q 104 MET cc_start: 0.9075 (mmm) cc_final: 0.8667 (mmp) REVERT: Q 117 LEU cc_start: 0.9574 (mt) cc_final: 0.9089 (mt) REVERT: Q 120 MET cc_start: 0.9003 (mtm) cc_final: 0.8727 (tpp) REVERT: Q 122 LEU cc_start: 0.8504 (mt) cc_final: 0.8099 (mt) REVERT: Q 126 GLU cc_start: 0.9092 (pt0) cc_final: 0.8435 (pp20) REVERT: Q 127 ILE cc_start: 0.9238 (mt) cc_final: 0.8761 (tp) REVERT: Q 129 GLN cc_start: 0.8889 (tt0) cc_final: 0.8677 (tt0) REVERT: Q 135 ARG cc_start: 0.9351 (tmm-80) cc_final: 0.8748 (tmm-80) REVERT: Q 136 LYS cc_start: 0.9559 (mmmm) cc_final: 0.9152 (mmtm) REVERT: Q 142 LEU cc_start: 0.9277 (mp) cc_final: 0.8867 (pp) REVERT: Q 152 ASP cc_start: 0.9205 (t70) cc_final: 0.8996 (t0) REVERT: Q 162 MET cc_start: 0.8549 (tpt) cc_final: 0.8324 (tpt) REVERT: Q 164 LYS cc_start: 0.9330 (tttt) cc_final: 0.8939 (ptmt) REVERT: Q 166 VAL cc_start: 0.9483 (p) cc_final: 0.9160 (m) REVERT: Q 171 LYS cc_start: 0.8967 (mmmt) cc_final: 0.8008 (mtpp) REVERT: Q 184 GLU cc_start: 0.8986 (mp0) cc_final: 0.8389 (mp0) REVERT: Q 188 HIS cc_start: 0.9404 (m-70) cc_final: 0.9102 (m-70) REVERT: Q 190 LEU cc_start: 0.9093 (mt) cc_final: 0.8783 (pp) REVERT: Q 205 ASP cc_start: 0.9306 (m-30) cc_final: 0.8812 (t0) REVERT: Q 250 PHE cc_start: 0.8963 (m-80) cc_final: 0.8643 (m-80) REVERT: Q 368 VAL cc_start: 0.8802 (t) cc_final: 0.8601 (p) REVERT: Q 384 ILE cc_start: 0.9307 (mt) cc_final: 0.9049 (mm) REVERT: Q 402 ASP cc_start: 0.9426 (t70) cc_final: 0.9203 (t70) REVERT: Q 409 LYS cc_start: 0.9151 (ptpp) cc_final: 0.8813 (ptpp) REVERT: Q 430 LEU cc_start: 0.9051 (mt) cc_final: 0.8762 (mt) REVERT: Q 445 LEU cc_start: 0.9251 (mt) cc_final: 0.8738 (mt) REVERT: Q 465 GLU cc_start: 0.9034 (tt0) cc_final: 0.8773 (tt0) REVERT: Q 475 LEU cc_start: 0.9154 (mp) cc_final: 0.8942 (mp) REVERT: Q 477 ASN cc_start: 0.9129 (m-40) cc_final: 0.8664 (m-40) REVERT: Q 510 LYS cc_start: 0.7713 (mptt) cc_final: 0.7463 (mmtt) REVERT: Q 515 GLU cc_start: 0.8564 (mp0) cc_final: 0.8278 (pm20) REVERT: Q 525 LYS cc_start: 0.9016 (mtpt) cc_final: 0.8506 (mtpt) REVERT: Q 526 PHE cc_start: 0.8523 (t80) cc_final: 0.8310 (t80) REVERT: Q 530 VAL cc_start: 0.9280 (t) cc_final: 0.8745 (m) REVERT: Q 533 GLU cc_start: 0.9049 (mm-30) cc_final: 0.8706 (tm-30) REVERT: Z 30 GLN cc_start: 0.8887 (tt0) cc_final: 0.8296 (tp-100) REVERT: Z 34 GLU cc_start: 0.9047 (tt0) cc_final: 0.8422 (pt0) REVERT: Z 58 ASP cc_start: 0.8329 (t0) cc_final: 0.7915 (t0) REVERT: Z 61 VAL cc_start: 0.9201 (t) cc_final: 0.8762 (t) REVERT: Z 78 ARG cc_start: 0.8972 (ttm110) cc_final: 0.8408 (mtm110) REVERT: Z 83 GLN cc_start: 0.8836 (mp10) cc_final: 0.8619 (mp10) REVERT: Z 96 CYS cc_start: 0.9112 (m) cc_final: 0.8813 (m) REVERT: Z 100 GLU cc_start: 0.7978 (tp30) cc_final: 0.7240 (tp30) REVERT: Z 104 GLN cc_start: 0.8927 (mm-40) cc_final: 0.8333 (mm110) REVERT: Z 107 ARG cc_start: 0.8825 (ttp80) cc_final: 0.8360 (ttp80) REVERT: Z 110 GLN cc_start: 0.8771 (tm-30) cc_final: 0.8517 (tm-30) REVERT: Z 113 VAL cc_start: 0.8047 (t) cc_final: 0.7486 (p) REVERT: Z 114 HIS cc_start: 0.8466 (t-90) cc_final: 0.7923 (t-90) REVERT: Z 120 ASP cc_start: 0.8913 (m-30) cc_final: 0.8686 (m-30) REVERT: Z 124 ILE cc_start: 0.9546 (mt) cc_final: 0.9062 (tp) REVERT: Z 127 LYS cc_start: 0.9311 (mttm) cc_final: 0.8950 (mtpp) REVERT: Z 128 GLU cc_start: 0.9142 (mm-30) cc_final: 0.8504 (mm-30) REVERT: Z 130 MET cc_start: 0.9218 (mmp) cc_final: 0.8729 (tmm) REVERT: Z 132 PHE cc_start: 0.9346 (t80) cc_final: 0.8906 (t80) REVERT: Z 134 ASP cc_start: 0.9166 (m-30) cc_final: 0.8843 (m-30) REVERT: Z 135 GLU cc_start: 0.8913 (tm-30) cc_final: 0.8689 (tm-30) REVERT: Z 155 ARG cc_start: 0.8769 (ptp-110) cc_final: 0.8299 (ptp-110) REVERT: Z 161 LYS cc_start: 0.9286 (mmmt) cc_final: 0.8971 (ptpt) REVERT: Z 217 HIS cc_start: 0.7080 (t-90) cc_final: 0.6766 (t-170) REVERT: Z 224 MET cc_start: 0.8608 (ppp) cc_final: 0.8153 (ppp) REVERT: Z 297 ASN cc_start: 0.8330 (t0) cc_final: 0.8072 (t0) REVERT: Z 306 LEU cc_start: 0.9274 (mt) cc_final: 0.8926 (mt) REVERT: Z 309 PHE cc_start: 0.9188 (m-10) cc_final: 0.8970 (m-80) REVERT: Z 318 ARG cc_start: 0.8594 (ptt180) cc_final: 0.7930 (ttp80) REVERT: Z 324 ASN cc_start: 0.9274 (m110) cc_final: 0.9071 (m110) REVERT: Z 325 MET cc_start: 0.7897 (mmp) cc_final: 0.7405 (mmp) REVERT: Z 326 GLU cc_start: 0.9257 (pt0) cc_final: 0.8781 (pp20) REVERT: Z 355 TYR cc_start: 0.7097 (t80) cc_final: 0.6798 (t80) REVERT: Z 400 ARG cc_start: 0.8749 (ttt180) cc_final: 0.8122 (ttt180) REVERT: Z 404 ASN cc_start: 0.8824 (m-40) cc_final: 0.8581 (m-40) REVERT: Z 406 LEU cc_start: 0.9442 (mt) cc_final: 0.9194 (mt) REVERT: Z 431 MET cc_start: 0.7711 (mmt) cc_final: 0.7400 (ptt) REVERT: Z 439 LYS cc_start: 0.9182 (mtpp) cc_final: 0.8780 (mmmm) REVERT: Z 449 GLU cc_start: 0.9113 (mm-30) cc_final: 0.8361 (tm-30) REVERT: Z 456 LYS cc_start: 0.9170 (mttt) cc_final: 0.8749 (mttp) REVERT: Z 458 LEU cc_start: 0.8628 (mt) cc_final: 0.8372 (mm) REVERT: Z 460 LYS cc_start: 0.9444 (tttt) cc_final: 0.9208 (tttt) REVERT: Z 465 ASP cc_start: 0.8075 (t0) cc_final: 0.7638 (t0) REVERT: Z 469 VAL cc_start: 0.9538 (p) cc_final: 0.9265 (m) REVERT: Z 472 MET cc_start: 0.9289 (mtm) cc_final: 0.8731 (mtm) REVERT: Z 475 ASP cc_start: 0.8805 (m-30) cc_final: 0.8366 (t70) REVERT: Z 476 GLU cc_start: 0.8854 (tt0) cc_final: 0.8595 (mm-30) REVERT: Z 477 LEU cc_start: 0.9288 (mt) cc_final: 0.9087 (mt) REVERT: Z 479 ASP cc_start: 0.9330 (m-30) cc_final: 0.8735 (m-30) REVERT: Z 514 ARG cc_start: 0.9073 (ttp-170) cc_final: 0.8479 (ptm-80) REVERT: a 19 LYS cc_start: 0.8726 (tptp) cc_final: 0.7823 (ptpp) REVERT: a 34 MET cc_start: 0.8605 (mtp) cc_final: 0.8107 (mtp) REVERT: a 41 LYS cc_start: 0.9090 (pttt) cc_final: 0.8694 (ptpp) REVERT: a 47 VAL cc_start: 0.9092 (t) cc_final: 0.8771 (p) REVERT: a 50 ASP cc_start: 0.7001 (p0) cc_final: 0.6727 (p0) REVERT: a 52 MET cc_start: 0.8430 (ppp) cc_final: 0.8225 (ppp) REVERT: a 81 LYS cc_start: 0.9165 (mttt) cc_final: 0.8754 (mmtt) REVERT: a 83 LEU cc_start: 0.9276 (mt) cc_final: 0.9041 (mt) REVERT: a 89 GLN cc_start: 0.8971 (mt0) cc_final: 0.8580 (mt0) REVERT: a 90 GLN cc_start: 0.8590 (tp40) cc_final: 0.8329 (tp40) REVERT: a 104 ILE cc_start: 0.9470 (mt) cc_final: 0.9182 (mt) REVERT: a 107 GLU cc_start: 0.9010 (mp0) cc_final: 0.8419 (mp0) REVERT: a 108 LEU cc_start: 0.9329 (mt) cc_final: 0.9086 (mt) REVERT: a 111 ARG cc_start: 0.8937 (mmp80) cc_final: 0.8668 (mmt90) REVERT: a 121 HIS cc_start: 0.8735 (t-90) cc_final: 0.8428 (t-90) REVERT: a 156 LEU cc_start: 0.9194 (tp) cc_final: 0.8860 (tp) REVERT: a 176 PHE cc_start: 0.8476 (m-80) cc_final: 0.8251 (m-80) REVERT: a 398 MET cc_start: 0.9026 (mtm) cc_final: 0.8730 (mtm) REVERT: a 400 ARG cc_start: 0.9095 (ptt90) cc_final: 0.8792 (ttp80) REVERT: a 413 LEU cc_start: 0.9225 (mt) cc_final: 0.8912 (pp) REVERT: a 414 GLU cc_start: 0.8722 (tt0) cc_final: 0.8337 (pt0) REVERT: a 431 ILE cc_start: 0.9016 (tp) cc_final: 0.8733 (mm) REVERT: a 460 LYS cc_start: 0.9430 (tttt) cc_final: 0.9118 (mttp) REVERT: a 468 LYS cc_start: 0.8314 (mmtt) cc_final: 0.8037 (mptt) REVERT: a 469 ASP cc_start: 0.7382 (t0) cc_final: 0.6754 (t0) REVERT: a 472 GLU cc_start: 0.8852 (tt0) cc_final: 0.8161 (tt0) REVERT: a 476 LYS cc_start: 0.9095 (mttt) cc_final: 0.8574 (ptpt) REVERT: a 477 LEU cc_start: 0.9097 (tp) cc_final: 0.8848 (pp) REVERT: a 480 TYR cc_start: 0.9460 (m-80) cc_final: 0.9167 (m-10) REVERT: a 481 HIS cc_start: 0.8651 (m-70) cc_final: 0.8105 (m-70) REVERT: a 486 MET cc_start: 0.9318 (tpp) cc_final: 0.8820 (tpp) REVERT: a 508 LYS cc_start: 0.9264 (mttt) cc_final: 0.8977 (mmtm) REVERT: a 512 GLU cc_start: 0.8553 (mm-30) cc_final: 0.8164 (mm-30) REVERT: a 525 VAL cc_start: 0.9417 (t) cc_final: 0.9033 (m) REVERT: a 529 LYS cc_start: 0.9435 (mttt) cc_final: 0.8722 (ptpp) REVERT: a 532 LEU cc_start: 0.9044 (tt) cc_final: 0.8527 (tt) REVERT: a 533 GLU cc_start: 0.9235 (mm-30) cc_final: 0.8782 (mm-30) REVERT: a 539 LEU cc_start: 0.9195 (mt) cc_final: 0.8894 (mt) REVERT: a 540 ARG cc_start: 0.8145 (mtp85) cc_final: 0.7774 (mtp-110) REVERT: a 544 MET cc_start: 0.7918 (mmm) cc_final: 0.7411 (mmm) REVERT: b 71 ASN cc_start: 0.9056 (t0) cc_final: 0.8660 (t0) REVERT: b 75 LYS cc_start: 0.9473 (mttt) cc_final: 0.9122 (mttm) REVERT: b 77 LEU cc_start: 0.9426 (tp) cc_final: 0.9214 (tp) REVERT: b 84 GLN cc_start: 0.9102 (tp-100) cc_final: 0.8847 (tp-100) REVERT: b 98 LEU cc_start: 0.8962 (tp) cc_final: 0.8686 (pp) REVERT: b 104 ARG cc_start: 0.9232 (mtt-85) cc_final: 0.8728 (mtt-85) REVERT: b 107 GLU cc_start: 0.8883 (tt0) cc_final: 0.8605 (tt0) REVERT: b 109 LEU cc_start: 0.9376 (mt) cc_final: 0.9136 (mt) REVERT: b 116 HIS cc_start: 0.8602 (t-90) cc_final: 0.8258 (t-90) REVERT: b 122 GLU cc_start: 0.9272 (mt-10) cc_final: 0.8591 (mt-10) REVERT: b 126 LEU cc_start: 0.9626 (mt) cc_final: 0.9359 (mt) REVERT: b 173 PHE cc_start: 0.7160 (m-10) cc_final: 0.6834 (m-10) REVERT: b 347 MET cc_start: 0.7803 (mmp) cc_final: 0.7294 (mmp) REVERT: b 408 GLU cc_start: 0.8890 (mp0) cc_final: 0.8263 (mp0) REVERT: b 411 MET cc_start: 0.9148 (mtp) cc_final: 0.8788 (mtp) REVERT: b 416 ASP cc_start: 0.9284 (t0) cc_final: 0.9021 (t0) REVERT: b 418 GLU cc_start: 0.8998 (tp30) cc_final: 0.8673 (tp30) REVERT: b 426 LYS cc_start: 0.9228 (mppt) cc_final: 0.8381 (mmmm) REVERT: b 433 PHE cc_start: 0.8807 (t80) cc_final: 0.8593 (t80) REVERT: b 437 LEU cc_start: 0.9536 (mt) cc_final: 0.9170 (mt) REVERT: b 439 GLN cc_start: 0.8846 (mm-40) cc_final: 0.8469 (mm110) REVERT: b 440 LEU cc_start: 0.9308 (mt) cc_final: 0.8910 (tp) REVERT: b 460 ARG cc_start: 0.8893 (tmt-80) cc_final: 0.8689 (ttp80) REVERT: b 489 GLU cc_start: 0.8945 (mp0) cc_final: 0.8603 (mp0) REVERT: b 494 LYS cc_start: 0.9541 (mmtt) cc_final: 0.9200 (mmtt) REVERT: b 495 ARG cc_start: 0.9024 (ttt90) cc_final: 0.8447 (ttt90) REVERT: d 16 LYS cc_start: 0.7674 (pptt) cc_final: 0.7360 (pptt) REVERT: d 19 GLU cc_start: 0.8905 (mt-10) cc_final: 0.8438 (mt-10) REVERT: d 24 ASN cc_start: 0.9294 (m110) cc_final: 0.9064 (m110) REVERT: d 35 ILE cc_start: 0.9105 (mm) cc_final: 0.8699 (tp) REVERT: d 47 MET cc_start: 0.6871 (tmm) cc_final: 0.6637 (tmm) REVERT: d 62 HIS cc_start: 0.9334 (t70) cc_final: 0.8694 (t-170) REVERT: d 66 LYS cc_start: 0.9020 (pttm) cc_final: 0.8732 (pttm) REVERT: d 76 ARG cc_start: 0.9170 (mtt-85) cc_final: 0.8688 (mpt-90) REVERT: d 80 GLU cc_start: 0.8998 (mt-10) cc_final: 0.8577 (mt-10) REVERT: d 85 GLN cc_start: 0.9307 (tp40) cc_final: 0.8378 (tp40) REVERT: d 91 ASP cc_start: 0.7325 (t0) cc_final: 0.6974 (t70) REVERT: d 95 SER cc_start: 0.8742 (m) cc_final: 0.8506 (p) REVERT: d 99 LEU cc_start: 0.9140 (mt) cc_final: 0.8879 (mt) REVERT: d 108 GLU cc_start: 0.9079 (tt0) cc_final: 0.8536 (tt0) REVERT: d 109 ARG cc_start: 0.9091 (mtm-85) cc_final: 0.8873 (mtm-85) REVERT: d 112 ASN cc_start: 0.8793 (m110) cc_final: 0.8475 (m110) REVERT: d 113 LYS cc_start: 0.9388 (mmtm) cc_final: 0.9057 (mmtt) REVERT: d 116 HIS cc_start: 0.8382 (t-90) cc_final: 0.7907 (t-90) REVERT: d 119 ILE cc_start: 0.9363 (mt) cc_final: 0.8722 (mt) REVERT: d 130 ARG cc_start: 0.8964 (mmt180) cc_final: 0.8642 (mmp80) REVERT: d 182 SER cc_start: 0.8071 (t) cc_final: 0.7531 (p) REVERT: d 208 GLU cc_start: 0.8596 (tp30) cc_final: 0.8230 (pm20) REVERT: d 395 HIS cc_start: 0.9156 (t-90) cc_final: 0.8903 (t-90) REVERT: d 420 GLU cc_start: 0.9058 (tm-30) cc_final: 0.8190 (tp30) REVERT: d 423 ARG cc_start: 0.9515 (tmm160) cc_final: 0.8921 (ttp80) REVERT: d 432 MET cc_start: 0.7833 (mmp) cc_final: 0.7597 (mmp) REVERT: d 433 GLU cc_start: 0.7799 (tp30) cc_final: 0.7121 (tp30) REVERT: d 436 GLN cc_start: 0.9329 (mp10) cc_final: 0.8962 (mp10) REVERT: d 443 PHE cc_start: 0.9002 (t80) cc_final: 0.8333 (t80) REVERT: d 447 LEU cc_start: 0.9023 (mt) cc_final: 0.8524 (mt) REVERT: d 453 THR cc_start: 0.9102 (t) cc_final: 0.8571 (p) REVERT: d 456 GLU cc_start: 0.8696 (mt-10) cc_final: 0.8149 (mt-10) REVERT: d 516 LYS cc_start: 0.9069 (tttt) cc_final: 0.8616 (pttm) REVERT: e 50 HIS cc_start: 0.8802 (m-70) cc_final: 0.8522 (m90) REVERT: e 83 ILE cc_start: 0.9086 (mp) cc_final: 0.8810 (tp) REVERT: e 94 MET cc_start: 0.9207 (tmm) cc_final: 0.8730 (tmm) REVERT: e 102 LYS cc_start: 0.9406 (mtmm) cc_final: 0.9075 (mttm) REVERT: e 107 LEU cc_start: 0.9418 (tp) cc_final: 0.9066 (tp) REVERT: e 129 LEU cc_start: 0.9031 (mt) cc_final: 0.8806 (mt) REVERT: e 137 ILE cc_start: 0.9280 (mt) cc_final: 0.8996 (pt) REVERT: e 142 HIS cc_start: 0.8143 (t-90) cc_final: 0.7887 (t-90) REVERT: e 151 ASP cc_start: 0.9246 (m-30) cc_final: 0.8826 (m-30) REVERT: e 152 GLU cc_start: 0.9083 (tp30) cc_final: 0.8632 (tp30) REVERT: e 155 LYS cc_start: 0.9474 (mmtm) cc_final: 0.9267 (mppt) REVERT: e 160 LYS cc_start: 0.9271 (tppt) cc_final: 0.8979 (tppt) REVERT: e 161 LEU cc_start: 0.9172 (tp) cc_final: 0.8906 (mt) REVERT: e 162 GLU cc_start: 0.9076 (tt0) cc_final: 0.8393 (tp30) REVERT: e 182 ARG cc_start: 0.8782 (ttt-90) cc_final: 0.8391 (ttt-90) REVERT: e 198 ASP cc_start: 0.8754 (t70) cc_final: 0.8498 (p0) REVERT: e 200 PHE cc_start: 0.9243 (m-80) cc_final: 0.8488 (m-80) REVERT: e 229 ARG cc_start: 0.6333 (ttp-170) cc_final: 0.6040 (ptm160) REVERT: e 236 ASP cc_start: 0.8162 (t0) cc_final: 0.7760 (t0) REVERT: e 431 ARG cc_start: 0.8441 (tmt-80) cc_final: 0.8215 (tpt90) REVERT: e 435 LYS cc_start: 0.8783 (tptp) cc_final: 0.8225 (tppt) REVERT: e 438 ARG cc_start: 0.8515 (mtm180) cc_final: 0.8286 (mtm-85) REVERT: e 441 TYR cc_start: 0.7859 (m-80) cc_final: 0.7373 (m-80) REVERT: e 472 PHE cc_start: 0.8916 (t80) cc_final: 0.8288 (t80) REVERT: e 476 LEU cc_start: 0.9177 (mt) cc_final: 0.8889 (mt) REVERT: e 481 MET cc_start: 0.9201 (ttt) cc_final: 0.8809 (ttt) REVERT: e 512 VAL cc_start: 0.8330 (t) cc_final: 0.7992 (p) REVERT: e 522 MET cc_start: 0.9062 (mtm) cc_final: 0.8582 (ptp) REVERT: e 531 PHE cc_start: 0.8872 (t80) cc_final: 0.8505 (t80) REVERT: e 537 GLN cc_start: 0.9426 (tt0) cc_final: 0.8877 (mt0) REVERT: e 546 ARG cc_start: 0.8568 (ttm170) cc_final: 0.8281 (ttm110) REVERT: e 550 LYS cc_start: 0.9103 (pttp) cc_final: 0.8744 (pttt) REVERT: g 36 ARG cc_start: 0.8580 (tmm160) cc_final: 0.7765 (tmm160) REVERT: g 42 LYS cc_start: 0.9091 (mmmt) cc_final: 0.8570 (mmmt) REVERT: g 44 MET cc_start: 0.8024 (mpp) cc_final: 0.7636 (mpp) REVERT: g 46 LYS cc_start: 0.8281 (mmmm) cc_final: 0.8074 (mmmt) REVERT: g 48 LEU cc_start: 0.8558 (mt) cc_final: 0.7116 (mt) REVERT: g 62 HIS cc_start: 0.9106 (p-80) cc_final: 0.8626 (p-80) REVERT: g 64 ILE cc_start: 0.9486 (tp) cc_final: 0.8835 (pt) REVERT: g 67 GLU cc_start: 0.8873 (mt-10) cc_final: 0.8203 (pp20) REVERT: g 76 LYS cc_start: 0.9215 (mttt) cc_final: 0.8851 (mmtt) REVERT: g 80 GLU cc_start: 0.8885 (mm-30) cc_final: 0.8425 (mm-30) REVERT: g 106 GLN cc_start: 0.8501 (mm-40) cc_final: 0.8292 (mm-40) REVERT: g 117 HIS cc_start: 0.8901 (t-90) cc_final: 0.8214 (t-90) REVERT: g 126 LYS cc_start: 0.9470 (mttt) cc_final: 0.9172 (pttm) REVERT: g 127 LYS cc_start: 0.9314 (tppt) cc_final: 0.8868 (tppt) REVERT: g 133 LEU cc_start: 0.9573 (mt) cc_final: 0.9369 (mt) REVERT: g 134 GLU cc_start: 0.9099 (tt0) cc_final: 0.8629 (mt-10) REVERT: g 137 LYS cc_start: 0.9679 (tttt) cc_final: 0.9379 (tmmt) REVERT: g 144 ASP cc_start: 0.8648 (t0) cc_final: 0.8327 (t0) REVERT: g 147 ASN cc_start: 0.9143 (t0) cc_final: 0.8637 (t0) REVERT: g 151 MET cc_start: 0.9344 (mtm) cc_final: 0.8705 (mtm) REVERT: g 355 PHE cc_start: 0.8412 (t80) cc_final: 0.8061 (t80) REVERT: g 359 MET cc_start: 0.2556 (mmp) cc_final: 0.1266 (tpt) REVERT: g 404 ARG cc_start: 0.9432 (ptm-80) cc_final: 0.9140 (ptm-80) REVERT: g 407 MET cc_start: 0.9174 (mtp) cc_final: 0.8581 (mtp) REVERT: g 409 SER cc_start: 0.8746 (m) cc_final: 0.8351 (p) REVERT: g 421 MET cc_start: 0.9012 (mmm) cc_final: 0.8470 (tpp) REVERT: g 425 VAL cc_start: 0.9311 (t) cc_final: 0.9057 (p) REVERT: g 435 GLU cc_start: 0.7874 (mt-10) cc_final: 0.7577 (mt-10) REVERT: g 447 ASP cc_start: 0.8715 (m-30) cc_final: 0.8477 (m-30) REVERT: g 449 MET cc_start: 0.9272 (mmp) cc_final: 0.8745 (mmm) REVERT: g 454 ARG cc_start: 0.9110 (mtm110) cc_final: 0.8815 (mtm110) REVERT: g 456 LEU cc_start: 0.9097 (mm) cc_final: 0.8753 (mm) REVERT: g 458 GLN cc_start: 0.8581 (mt0) cc_final: 0.8254 (mt0) REVERT: g 459 ASN cc_start: 0.8531 (m-40) cc_final: 0.7974 (m-40) REVERT: g 470 GLN cc_start: 0.9447 (mm110) cc_final: 0.9071 (mm-40) REVERT: g 472 ARG cc_start: 0.9140 (ttm110) cc_final: 0.8814 (tpt170) REVERT: g 492 VAL cc_start: 0.9060 (m) cc_final: 0.8622 (m) REVERT: g 501 GLU cc_start: 0.9017 (mt-10) cc_final: 0.8728 (mp0) REVERT: g 506 LYS cc_start: 0.9408 (mmtt) cc_final: 0.8884 (mmmm) REVERT: g 507 GLN cc_start: 0.9340 (tt0) cc_final: 0.9085 (tt0) REVERT: g 508 GLN cc_start: 0.9107 (mp10) cc_final: 0.8760 (mp10) REVERT: g 519 LEU cc_start: 0.9205 (tt) cc_final: 0.8934 (pp) REVERT: g 521 LEU cc_start: 0.9182 (mm) cc_final: 0.8910 (mm) REVERT: g 522 ARG cc_start: 0.8419 (ttm110) cc_final: 0.8024 (ttm110) REVERT: h 41 LYS cc_start: 0.9388 (tmtt) cc_final: 0.9182 (ttpp) REVERT: h 58 GLN cc_start: 0.8885 (pm20) cc_final: 0.7458 (pp30) REVERT: h 81 LYS cc_start: 0.8803 (mttt) cc_final: 0.8406 (mttm) REVERT: h 107 GLU cc_start: 0.8810 (tp30) cc_final: 0.7435 (tp30) REVERT: h 110 LYS cc_start: 0.9278 (mttt) cc_final: 0.8540 (mttt) REVERT: h 130 ARG cc_start: 0.9064 (ptp90) cc_final: 0.8796 (ptp90) REVERT: h 131 LYS cc_start: 0.9319 (tttp) cc_final: 0.8768 (tttp) REVERT: h 135 LEU cc_start: 0.9318 (mt) cc_final: 0.8863 (mp) REVERT: h 138 GLU cc_start: 0.9165 (mt-10) cc_final: 0.8831 (mt-10) REVERT: h 184 ASP cc_start: 0.8124 (m-30) cc_final: 0.7826 (m-30) REVERT: h 323 MET cc_start: 0.3869 (mmt) cc_final: 0.3339 (mmt) REVERT: h 406 ASN cc_start: 0.8404 (m-40) cc_final: 0.8084 (m-40) REVERT: h 416 THR cc_start: 0.9466 (t) cc_final: 0.9129 (p) REVERT: h 418 MET cc_start: 0.8910 (tpt) cc_final: 0.8015 (tpt) REVERT: h 419 GLU cc_start: 0.9053 (tt0) cc_final: 0.8481 (tt0) REVERT: h 434 LYS cc_start: 0.9088 (mmtp) cc_final: 0.7981 (mmtm) REVERT: h 436 GLN cc_start: 0.8690 (pp30) cc_final: 0.8434 (pp30) REVERT: h 453 LEU cc_start: 0.8775 (mm) cc_final: 0.8518 (mm) REVERT: h 455 GLU cc_start: 0.8546 (mt-10) cc_final: 0.8343 (mt-10) REVERT: h 460 ASP cc_start: 0.7558 (t0) cc_final: 0.7205 (t0) REVERT: h 478 TRP cc_start: 0.7640 (m-10) cc_final: 0.7191 (m-10) REVERT: h 492 PHE cc_start: 0.9109 (t80) cc_final: 0.8251 (t80) REVERT: h 498 GLU cc_start: 0.8595 (mp0) cc_final: 0.8298 (pm20) REVERT: h 503 LYS cc_start: 0.9291 (tppt) cc_final: 0.8628 (tppt) REVERT: h 509 SER cc_start: 0.9265 (m) cc_final: 0.8963 (p) REVERT: h 512 GLU cc_start: 0.9302 (tt0) cc_final: 0.8416 (tm-30) REVERT: h 514 THR cc_start: 0.9129 (t) cc_final: 0.8774 (p) REVERT: h 516 LEU cc_start: 0.9240 (mm) cc_final: 0.8930 (mm) REVERT: q 27 GLN cc_start: 0.7849 (pp30) cc_final: 0.6594 (tm-30) REVERT: q 30 LYS cc_start: 0.8994 (mttt) cc_final: 0.8386 (mttt) REVERT: q 40 GLN cc_start: 0.9052 (mm-40) cc_final: 0.8768 (mm-40) REVERT: q 46 MET cc_start: 0.6501 (ttp) cc_final: 0.5957 (ttp) REVERT: q 52 ASN cc_start: 0.7920 (p0) cc_final: 0.7582 (p0) REVERT: q 56 VAL cc_start: 0.8825 (t) cc_final: 0.8487 (p) REVERT: q 83 LYS cc_start: 0.9472 (mttt) cc_final: 0.9071 (mttm) REVERT: q 84 VAL cc_start: 0.9653 (t) cc_final: 0.9246 (t) REVERT: q 87 MET cc_start: 0.8893 (mpp) cc_final: 0.8436 (mpp) REVERT: q 93 LYS cc_start: 0.9055 (tmtt) cc_final: 0.8648 (pttm) REVERT: q 96 MET cc_start: 0.9029 (mmm) cc_final: 0.8414 (mmm) REVERT: q 109 GLU cc_start: 0.8329 (mm-30) cc_final: 0.8103 (mm-30) REVERT: q 120 MET cc_start: 0.8454 (mtm) cc_final: 0.8056 (mtm) REVERT: q 122 LEU cc_start: 0.8014 (tp) cc_final: 0.7477 (tp) REVERT: q 123 SER cc_start: 0.8503 (t) cc_final: 0.8065 (p) REVERT: q 127 ILE cc_start: 0.8770 (mt) cc_final: 0.8418 (mm) REVERT: q 128 ILE cc_start: 0.9067 (mt) cc_final: 0.8784 (mt) REVERT: q 132 ASN cc_start: 0.9134 (m-40) cc_final: 0.8719 (m110) REVERT: q 133 MET cc_start: 0.8988 (mmp) cc_final: 0.8660 (mmp) REVERT: q 138 THR cc_start: 0.8921 (m) cc_final: 0.8625 (p) REVERT: q 142 LEU cc_start: 0.9346 (mt) cc_final: 0.9116 (pp) REVERT: q 143 ASP cc_start: 0.9108 (m-30) cc_final: 0.8842 (m-30) REVERT: q 152 ASP cc_start: 0.9022 (t0) cc_final: 0.8261 (t0) REVERT: q 203 ASN cc_start: 0.6413 (t0) cc_final: 0.6180 (m110) REVERT: q 205 ASP cc_start: 0.9079 (p0) cc_final: 0.8774 (p0) REVERT: q 213 MET cc_start: 0.7431 (tpp) cc_final: 0.7021 (tpp) REVERT: q 228 PHE cc_start: 0.8099 (m-10) cc_final: 0.6891 (m-80) REVERT: q 329 LEU cc_start: 0.9257 (mt) cc_final: 0.8584 (mt) REVERT: q 395 ASP cc_start: 0.8985 (m-30) cc_final: 0.8656 (t0) REVERT: q 409 LYS cc_start: 0.9217 (pttp) cc_final: 0.8597 (ptpp) REVERT: q 413 LYS cc_start: 0.8703 (tptp) cc_final: 0.8385 (tptp) REVERT: q 452 PHE cc_start: 0.9069 (t80) cc_final: 0.8581 (t80) REVERT: q 461 ARG cc_start: 0.8997 (ptp-170) cc_final: 0.8532 (ptt-90) REVERT: q 465 GLU cc_start: 0.8434 (pp20) cc_final: 0.8139 (pp20) REVERT: q 470 ASP cc_start: 0.7811 (t0) cc_final: 0.7227 (t0) REVERT: q 477 ASN cc_start: 0.9337 (m-40) cc_final: 0.9035 (m-40) REVERT: q 483 ASN cc_start: 0.8471 (m-40) cc_final: 0.7954 (m-40) REVERT: q 514 GLU cc_start: 0.8968 (mm-30) cc_final: 0.8358 (mp0) REVERT: q 520 MET cc_start: 0.9222 (mpp) cc_final: 0.8969 (mpp) REVERT: z 27 GLU cc_start: 0.9001 (mt-10) cc_final: 0.8690 (pt0) REVERT: z 30 GLN cc_start: 0.8365 (tt0) cc_final: 0.8116 (tp40) REVERT: z 37 LEU cc_start: 0.2666 (tp) cc_final: 0.1670 (tt) REVERT: z 40 LYS cc_start: 0.8933 (mmmt) cc_final: 0.8520 (mppt) REVERT: z 45 MET cc_start: 0.7774 (mtm) cc_final: 0.7562 (mtm) REVERT: z 83 GLN cc_start: 0.9253 (mm-40) cc_final: 0.8908 (mp10) REVERT: z 96 CYS cc_start: 0.9494 (t) cc_final: 0.9161 (t) REVERT: z 104 GLN cc_start: 0.8927 (mm-40) cc_final: 0.8650 (mm-40) REVERT: z 108 PHE cc_start: 0.8915 (m-80) cc_final: 0.8527 (m-80) REVERT: z 111 GLU cc_start: 0.7878 (tm-30) cc_final: 0.7494 (tm-30) REVERT: z 114 HIS cc_start: 0.8287 (t-90) cc_final: 0.7872 (t-90) REVERT: z 117 ILE cc_start: 0.9245 (mm) cc_final: 0.8771 (mm) REVERT: z 118 ILE cc_start: 0.9070 (mt) cc_final: 0.8014 (mm) REVERT: z 122 PHE cc_start: 0.8720 (m-10) cc_final: 0.8243 (m-10) REVERT: z 124 ILE cc_start: 0.9480 (mm) cc_final: 0.9128 (mm) REVERT: z 126 ARG cc_start: 0.9333 (ttp80) cc_final: 0.8370 (tmm-80) REVERT: z 127 LYS cc_start: 0.9536 (mmmt) cc_final: 0.9277 (mmmm) REVERT: z 128 GLU cc_start: 0.9100 (mm-30) cc_final: 0.8547 (mm-30) REVERT: z 130 MET cc_start: 0.9305 (mmp) cc_final: 0.8927 (mmm) REVERT: z 131 LYS cc_start: 0.9391 (mttt) cc_final: 0.9166 (ttpp) REVERT: z 149 PHE cc_start: 0.8839 (m-80) cc_final: 0.8498 (m-80) REVERT: z 158 LEU cc_start: 0.9249 (tp) cc_final: 0.8978 (tp) REVERT: z 161 LYS cc_start: 0.8383 (mmtt) cc_final: 0.8079 (mmtt) REVERT: z 170 LEU cc_start: 0.9508 (mt) cc_final: 0.9215 (mt) REVERT: z 197 MET cc_start: 0.8112 (mtp) cc_final: 0.7773 (mtp) REVERT: z 279 ASP cc_start: 0.8098 (m-30) cc_final: 0.7817 (m-30) REVERT: z 291 LYS cc_start: 0.8379 (tppt) cc_final: 0.8029 (tppt) REVERT: z 312 HIS cc_start: 0.9153 (m90) cc_final: 0.8799 (m-70) REVERT: z 325 MET cc_start: 0.9100 (ptp) cc_final: 0.8821 (ptp) REVERT: z 328 LEU cc_start: 0.9599 (mt) cc_final: 0.9368 (pp) REVERT: z 366 TYR cc_start: 0.8235 (m-80) cc_final: 0.7948 (m-80) REVERT: z 377 THR cc_start: 0.8075 (m) cc_final: 0.7706 (m) REVERT: z 392 LYS cc_start: 0.9236 (tmmt) cc_final: 0.8991 (tmmt) REVERT: z 404 ASN cc_start: 0.9380 (m-40) cc_final: 0.9021 (m-40) REVERT: z 406 LEU cc_start: 0.9329 (mm) cc_final: 0.9097 (mm) REVERT: z 407 LYS cc_start: 0.8841 (ptpp) cc_final: 0.8628 (pttm) REVERT: z 408 ASP cc_start: 0.8747 (t0) cc_final: 0.8227 (t70) REVERT: z 410 ASN cc_start: 0.8570 (m-40) cc_final: 0.7965 (m-40) REVERT: z 412 ILE cc_start: 0.8965 (mt) cc_final: 0.8353 (mp) REVERT: z 427 ARG cc_start: 0.7691 (ttp-110) cc_final: 0.7456 (ttp-110) REVERT: z 439 LYS cc_start: 0.9259 (ttmt) cc_final: 0.8638 (tptp) REVERT: z 442 THR cc_start: 0.8742 (p) cc_final: 0.8454 (p) REVERT: z 449 GLU cc_start: 0.9151 (tp30) cc_final: 0.8502 (tm-30) REVERT: z 452 LEU cc_start: 0.9075 (mt) cc_final: 0.8860 (mt) REVERT: z 456 LYS cc_start: 0.9546 (mttp) cc_final: 0.9033 (mttt) REVERT: z 460 LYS cc_start: 0.9434 (tttt) cc_final: 0.8941 (tmtt) REVERT: z 475 ASP cc_start: 0.9121 (t70) cc_final: 0.8891 (t70) REVERT: z 485 GLU cc_start: 0.8220 (pp20) cc_final: 0.7821 (pp20) REVERT: z 487 ARG cc_start: 0.6691 (ptt180) cc_final: 0.6201 (ptt-90) REVERT: z 494 ASN cc_start: 0.8576 (p0) cc_final: 0.8364 (p0) REVERT: z 495 ILE cc_start: 0.8040 (mm) cc_final: 0.7668 (mm) REVERT: z 500 ASP cc_start: 0.8917 (p0) cc_final: 0.8339 (p0) REVERT: z 504 GLU cc_start: 0.9053 (mm-30) cc_final: 0.8824 (mm-30) REVERT: z 507 TRP cc_start: 0.7872 (m100) cc_final: 0.7497 (m100) REVERT: z 514 ARG cc_start: 0.9375 (ttt180) cc_final: 0.8577 (ptm-80) REVERT: z 515 ASN cc_start: 0.9315 (m-40) cc_final: 0.9026 (m110) REVERT: z 526 ASN cc_start: 0.9179 (m110) cc_final: 0.8944 (m110) REVERT: z 530 CYS cc_start: 0.8205 (t) cc_final: 0.7485 (t) REVERT: P 169 PHE cc_start: 0.6786 (m-10) cc_final: 0.6311 (m-80) REVERT: P 218 GLU cc_start: 0.5469 (mt-10) cc_final: 0.5089 (pp20) REVERT: P 219 ASP cc_start: 0.6731 (m-30) cc_final: 0.5993 (m-30) outliers start: 3 outliers final: 1 residues processed: 2214 average time/residue: 0.6516 time to fit residues: 2397.1030 Evaluate side-chains 2020 residues out of total 7249 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2019 time to evaluate : 5.547 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 849 random chunks: chunk 744 optimal weight: 0.9990 chunk 783 optimal weight: 0.3980 chunk 715 optimal weight: 9.9990 chunk 762 optimal weight: 0.3980 chunk 458 optimal weight: 4.9990 chunk 332 optimal weight: 20.0000 chunk 598 optimal weight: 40.0000 chunk 234 optimal weight: 9.9990 chunk 689 optimal weight: 7.9990 chunk 721 optimal weight: 6.9990 chunk 759 optimal weight: 3.9990 overall best weight: 2.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 89 GLN ** A 499 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 112 GLN ** B 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 475 ASN ** D 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 486 ASN ** E 509 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 536 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 188 GLN ** G 443 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 25 GLN ** Q 235 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 22 ASN Z 52 ASN Z 106 HIS Z 461 ASN ** a 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 241 ASN ** d 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 543 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 394 HIS h 515 ASN q 235 HIS q 314 ASN z 221 HIS ** z 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6940 moved from start: 0.6293 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.084 66347 Z= 0.205 Angle : 0.608 11.478 89493 Z= 0.321 Chirality : 0.044 0.200 10696 Planarity : 0.004 0.064 11542 Dihedral : 4.131 24.250 9070 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 16.68 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.89 % Favored : 96.01 % Rotamer: Outliers : 0.03 % Allowed : 0.37 % Favored : 99.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.01 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.67 (0.09), residues: 8544 helix: 1.50 (0.08), residues: 4358 sheet: 0.02 (0.18), residues: 850 loop : -0.82 (0.11), residues: 3336 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP h 497 HIS 0.009 0.001 HIS e 50 PHE 0.030 0.002 PHE e 276 TYR 0.017 0.001 TYR B 464 ARG 0.022 0.001 ARG B 287 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2179 residues out of total 7249 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2177 time to evaluate : 5.572 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 14 PHE cc_start: 0.6667 (t80) cc_final: 0.6305 (t80) REVERT: A 23 ASP cc_start: 0.9178 (p0) cc_final: 0.8868 (p0) REVERT: A 24 ASP cc_start: 0.9074 (m-30) cc_final: 0.8689 (m-30) REVERT: A 27 ASN cc_start: 0.8867 (m110) cc_final: 0.8565 (m110) REVERT: A 28 GLN cc_start: 0.8940 (mt0) cc_final: 0.8377 (mm-40) REVERT: A 34 MET cc_start: 0.8883 (mtp) cc_final: 0.8112 (mtp) REVERT: A 41 LYS cc_start: 0.9534 (mtpt) cc_final: 0.9230 (mtmm) REVERT: A 52 MET cc_start: 0.7966 (ttm) cc_final: 0.7137 (ttm) REVERT: A 53 LEU cc_start: 0.8164 (mp) cc_final: 0.7879 (mp) REVERT: A 82 ILE cc_start: 0.9419 (mt) cc_final: 0.9206 (mt) REVERT: A 85 GLU cc_start: 0.9324 (mp0) cc_final: 0.8999 (mp0) REVERT: A 90 GLN cc_start: 0.8897 (mm110) cc_final: 0.8513 (mm110) REVERT: A 107 GLU cc_start: 0.8521 (tp30) cc_final: 0.7005 (tp30) REVERT: A 111 ARG cc_start: 0.8473 (mtt-85) cc_final: 0.7572 (mmt90) REVERT: A 115 LEU cc_start: 0.9613 (mt) cc_final: 0.9412 (mt) REVERT: A 117 LYS cc_start: 0.9246 (mtmt) cc_final: 0.8958 (mtmm) REVERT: A 118 ASN cc_start: 0.9334 (m-40) cc_final: 0.9030 (m110) REVERT: A 121 HIS cc_start: 0.8748 (t-90) cc_final: 0.8291 (t-90) REVERT: A 131 VAL cc_start: 0.9404 (t) cc_final: 0.8373 (t) REVERT: A 149 ASP cc_start: 0.7619 (t70) cc_final: 0.7349 (t0) REVERT: A 164 MET cc_start: 0.7670 (mtt) cc_final: 0.7245 (mtt) REVERT: A 175 PHE cc_start: 0.8983 (t80) cc_final: 0.8290 (t80) REVERT: A 176 PHE cc_start: 0.9200 (m-80) cc_final: 0.8726 (m-80) REVERT: A 182 ASP cc_start: 0.9263 (t0) cc_final: 0.8931 (m-30) REVERT: A 198 TYR cc_start: 0.7788 (m-80) cc_final: 0.7382 (m-80) REVERT: A 256 MET cc_start: 0.5705 (tmm) cc_final: 0.5209 (mmt) REVERT: A 309 GLU cc_start: 0.9418 (mm-30) cc_final: 0.9090 (mp0) REVERT: A 310 PHE cc_start: 0.9131 (m-10) cc_final: 0.8906 (m-10) REVERT: A 359 ASP cc_start: 0.8917 (m-30) cc_final: 0.8463 (t0) REVERT: A 398 MET cc_start: 0.6209 (mtm) cc_final: 0.6004 (ptp) REVERT: A 403 HIS cc_start: 0.8701 (m90) cc_final: 0.8196 (m90) REVERT: A 404 ASP cc_start: 0.9417 (m-30) cc_final: 0.9192 (m-30) REVERT: A 415 SER cc_start: 0.8966 (m) cc_final: 0.8508 (p) REVERT: A 431 ILE cc_start: 0.8981 (mm) cc_final: 0.8644 (mm) REVERT: A 435 ASN cc_start: 0.9035 (m110) cc_final: 0.8689 (m110) REVERT: A 445 GLN cc_start: 0.8563 (tt0) cc_final: 0.8083 (tt0) REVERT: A 450 GLU cc_start: 0.8538 (mm-30) cc_final: 0.8214 (mm-30) REVERT: A 458 ILE cc_start: 0.9441 (mm) cc_final: 0.9145 (mm) REVERT: A 460 LYS cc_start: 0.9515 (tttt) cc_final: 0.9016 (ttpp) REVERT: A 461 THR cc_start: 0.8796 (m) cc_final: 0.8186 (p) REVERT: A 468 LYS cc_start: 0.9063 (mmtt) cc_final: 0.8670 (mmtm) REVERT: A 472 GLU cc_start: 0.9105 (mm-30) cc_final: 0.8394 (mm-30) REVERT: A 473 LEU cc_start: 0.9585 (mm) cc_final: 0.9319 (mm) REVERT: A 476 LYS cc_start: 0.9270 (mttt) cc_final: 0.8822 (mttt) REVERT: A 481 HIS cc_start: 0.8976 (m-70) cc_final: 0.8668 (m-70) REVERT: A 485 GLN cc_start: 0.8970 (mt0) cc_final: 0.8741 (mt0) REVERT: A 486 MET cc_start: 0.9225 (ttm) cc_final: 0.8684 (tmm) REVERT: A 490 GLU cc_start: 0.8176 (mt-10) cc_final: 0.7908 (mp0) REVERT: A 497 TYR cc_start: 0.7629 (t80) cc_final: 0.7285 (t80) REVERT: A 529 LYS cc_start: 0.9216 (pttm) cc_final: 0.8833 (mtmm) REVERT: A 532 LEU cc_start: 0.9408 (tp) cc_final: 0.9183 (tp) REVERT: A 533 GLU cc_start: 0.9167 (tp30) cc_final: 0.8534 (tp30) REVERT: B 23 PHE cc_start: 0.8672 (m-80) cc_final: 0.8090 (m-80) REVERT: B 40 LYS cc_start: 0.8738 (mmmt) cc_final: 0.8467 (mmmm) REVERT: B 42 MET cc_start: 0.7418 (mmm) cc_final: 0.6798 (mmm) REVERT: B 44 LYS cc_start: 0.8309 (tttp) cc_final: 0.8059 (tttp) REVERT: B 57 THR cc_start: 0.8668 (m) cc_final: 0.8403 (t) REVERT: B 63 ILE cc_start: 0.9580 (mt) cc_final: 0.9377 (mt) REVERT: B 66 SER cc_start: 0.9171 (m) cc_final: 0.8872 (p) REVERT: B 69 LEU cc_start: 0.8405 (mm) cc_final: 0.8157 (mm) REVERT: B 75 LYS cc_start: 0.9344 (mttm) cc_final: 0.8898 (mttm) REVERT: B 95 VAL cc_start: 0.9533 (t) cc_final: 0.9302 (t) REVERT: B 97 VAL cc_start: 0.9181 (t) cc_final: 0.8930 (t) REVERT: B 98 LEU cc_start: 0.9290 (tp) cc_final: 0.8839 (pp) REVERT: B 101 GLU cc_start: 0.8966 (mm-30) cc_final: 0.8249 (mm-30) REVERT: B 132 LEU cc_start: 0.9500 (mt) cc_final: 0.9180 (mm) REVERT: B 148 MET cc_start: 0.6929 (ptt) cc_final: 0.6668 (ptt) REVERT: B 155 HIS cc_start: 0.8296 (m90) cc_final: 0.7725 (t70) REVERT: B 212 PHE cc_start: 0.8203 (t80) cc_final: 0.7409 (t80) REVERT: B 353 PHE cc_start: 0.7146 (m-80) cc_final: 0.6287 (m-80) REVERT: B 409 MET cc_start: 0.8825 (mmp) cc_final: 0.8549 (mmp) REVERT: B 431 GLU cc_start: 0.9130 (pt0) cc_final: 0.8724 (pp20) REVERT: B 437 LEU cc_start: 0.9266 (mt) cc_final: 0.9003 (mt) REVERT: B 458 LYS cc_start: 0.9227 (mttt) cc_final: 0.8619 (mmmt) REVERT: B 482 MET cc_start: 0.8062 (mmp) cc_final: 0.7520 (mmp) REVERT: B 492 LYS cc_start: 0.9325 (tttt) cc_final: 0.8733 (mppt) REVERT: B 495 ARG cc_start: 0.9129 (ttt180) cc_final: 0.8205 (tpp80) REVERT: B 499 SER cc_start: 0.9461 (t) cc_final: 0.9183 (p) REVERT: D 19 GLU cc_start: 0.8826 (mp0) cc_final: 0.8513 (mp0) REVERT: D 42 LYS cc_start: 0.8360 (mmtt) cc_final: 0.7930 (mmtt) REVERT: D 44 MET cc_start: 0.8276 (mmp) cc_final: 0.7917 (mmp) REVERT: D 47 MET cc_start: 0.7793 (tpt) cc_final: 0.7370 (tpt) REVERT: D 48 ILE cc_start: 0.8930 (mp) cc_final: 0.8729 (mp) REVERT: D 59 ASN cc_start: 0.8301 (p0) cc_final: 0.6533 (t0) REVERT: D 71 LEU cc_start: 0.8422 (mm) cc_final: 0.8178 (mm) REVERT: D 77 MET cc_start: 0.9003 (mmp) cc_final: 0.8670 (mmp) REVERT: D 80 GLU cc_start: 0.9100 (mt-10) cc_final: 0.8700 (mt-10) REVERT: D 85 GLN cc_start: 0.8886 (tp40) cc_final: 0.7983 (tp40) REVERT: D 91 ASP cc_start: 0.6945 (t0) cc_final: 0.6551 (t0) REVERT: D 97 VAL cc_start: 0.9552 (m) cc_final: 0.9281 (p) REVERT: D 99 LEU cc_start: 0.9195 (mt) cc_final: 0.8866 (mt) REVERT: D 103 LEU cc_start: 0.9489 (mt) cc_final: 0.9276 (mt) REVERT: D 112 ASN cc_start: 0.8832 (m-40) cc_final: 0.8553 (m-40) REVERT: D 113 LYS cc_start: 0.9328 (mttt) cc_final: 0.9098 (mttt) REVERT: D 125 GLN cc_start: 0.9584 (mp10) cc_final: 0.9349 (mp10) REVERT: D 129 LYS cc_start: 0.9317 (mtmm) cc_final: 0.9029 (mttt) REVERT: D 137 GLU cc_start: 0.9414 (tm-30) cc_final: 0.8746 (tm-30) REVERT: D 138 MET cc_start: 0.8967 (mmp) cc_final: 0.8470 (mmm) REVERT: D 141 LYS cc_start: 0.9088 (tmtt) cc_final: 0.8881 (tptt) REVERT: D 169 PHE cc_start: 0.8796 (m-80) cc_final: 0.8556 (m-80) REVERT: D 395 HIS cc_start: 0.9316 (t70) cc_final: 0.9084 (t70) REVERT: D 423 ARG cc_start: 0.9495 (ptm160) cc_final: 0.8990 (ptm-80) REVERT: D 424 ARG cc_start: 0.9397 (tpm170) cc_final: 0.8299 (tpm170) REVERT: D 427 LYS cc_start: 0.9231 (tttt) cc_final: 0.8512 (tttt) REVERT: D 428 GLU cc_start: 0.9164 (tm-30) cc_final: 0.8827 (tm-30) REVERT: D 441 GLN cc_start: 0.9210 (tp40) cc_final: 0.8519 (tp40) REVERT: D 442 GLU cc_start: 0.9233 (mm-30) cc_final: 0.8202 (mm-30) REVERT: D 447 LEU cc_start: 0.9090 (mt) cc_final: 0.8763 (mt) REVERT: D 456 GLU cc_start: 0.8780 (tp30) cc_final: 0.8183 (tp30) REVERT: D 464 LYS cc_start: 0.9155 (pttp) cc_final: 0.8721 (pttp) REVERT: D 510 LEU cc_start: 0.9327 (mm) cc_final: 0.9059 (mp) REVERT: D 513 GLU cc_start: 0.9022 (tm-30) cc_final: 0.8419 (tp30) REVERT: D 516 LYS cc_start: 0.9164 (mtmt) cc_final: 0.8816 (mttt) REVERT: D 519 LEU cc_start: 0.9273 (mt) cc_final: 0.8810 (mt) REVERT: D 520 ARG cc_start: 0.8020 (mtp85) cc_final: 0.6727 (mtp85) REVERT: D 521 ILE cc_start: 0.8795 (mt) cc_final: 0.8487 (tp) REVERT: D 522 ASP cc_start: 0.8631 (t70) cc_final: 0.7390 (p0) REVERT: D 526 PHE cc_start: 0.8643 (m-10) cc_final: 0.8419 (m-10) REVERT: E 70 LEU cc_start: 0.9001 (mp) cc_final: 0.8745 (mp) REVERT: E 93 GLN cc_start: 0.9161 (tp-100) cc_final: 0.8657 (tm-30) REVERT: E 129 LEU cc_start: 0.9033 (mt) cc_final: 0.8825 (mt) REVERT: E 135 GLU cc_start: 0.9267 (mt-10) cc_final: 0.8895 (mt-10) REVERT: E 137 ILE cc_start: 0.9420 (tp) cc_final: 0.9120 (pt) REVERT: E 142 HIS cc_start: 0.8593 (t-90) cc_final: 0.7923 (t-90) REVERT: E 145 LYS cc_start: 0.9507 (mmtt) cc_final: 0.9156 (mmtt) REVERT: E 152 GLU cc_start: 0.9109 (tm-30) cc_final: 0.8613 (tm-30) REVERT: E 160 LYS cc_start: 0.9482 (tptp) cc_final: 0.8940 (mmtm) REVERT: E 161 LEU cc_start: 0.9136 (mt) cc_final: 0.8701 (mt) REVERT: E 162 GLU cc_start: 0.9180 (tt0) cc_final: 0.8655 (tm-30) REVERT: E 163 GLU cc_start: 0.9074 (mt-10) cc_final: 0.8764 (mt-10) REVERT: E 421 ARG cc_start: 0.9120 (mtt-85) cc_final: 0.8802 (mtp85) REVERT: E 431 ARG cc_start: 0.9267 (ptm-80) cc_final: 0.8918 (ptm-80) REVERT: E 435 LYS cc_start: 0.8053 (ptpp) cc_final: 0.7624 (ptpp) REVERT: E 450 MET cc_start: 0.9132 (ptp) cc_final: 0.8873 (ptp) REVERT: E 457 GLU cc_start: 0.9158 (mp0) cc_final: 0.8818 (mp0) REVERT: E 461 GLN cc_start: 0.9248 (mm110) cc_final: 0.8545 (mp10) REVERT: E 481 MET cc_start: 0.8633 (mtp) cc_final: 0.8181 (mtp) REVERT: E 485 GLU cc_start: 0.8660 (tt0) cc_final: 0.8291 (tt0) REVERT: E 486 ASN cc_start: 0.8871 (t0) cc_final: 0.8458 (t0) REVERT: E 489 LEU cc_start: 0.9523 (mm) cc_final: 0.9178 (mt) REVERT: E 499 LYS cc_start: 0.9365 (mttt) cc_final: 0.8887 (mttt) REVERT: E 502 GLN cc_start: 0.9067 (mm-40) cc_final: 0.8615 (mm-40) REVERT: E 520 ASN cc_start: 0.7248 (p0) cc_final: 0.6476 (p0) REVERT: E 521 ASP cc_start: 0.8486 (t0) cc_final: 0.8211 (t0) REVERT: E 522 MET cc_start: 0.8350 (mmt) cc_final: 0.7575 (mmt) REVERT: E 524 GLU cc_start: 0.8931 (pp20) cc_final: 0.8555 (pp20) REVERT: E 526 PHE cc_start: 0.8951 (m-80) cc_final: 0.8278 (m-80) REVERT: E 537 GLN cc_start: 0.8838 (mt0) cc_final: 0.8456 (tm-30) REVERT: E 538 ILE cc_start: 0.9596 (mm) cc_final: 0.9262 (tp) REVERT: E 543 GLN cc_start: 0.9215 (pp30) cc_final: 0.8813 (pp30) REVERT: E 544 LEU cc_start: 0.9329 (tt) cc_final: 0.9104 (tt) REVERT: E 548 ILE cc_start: 0.9190 (mt) cc_final: 0.8887 (tp) REVERT: E 550 LYS cc_start: 0.8799 (pttt) cc_final: 0.8338 (pttt) REVERT: E 552 ASP cc_start: 0.7718 (m-30) cc_final: 0.6972 (m-30) REVERT: E 554 VAL cc_start: 0.9102 (t) cc_final: 0.8828 (p) REVERT: G 33 ASP cc_start: 0.8507 (p0) cc_final: 0.8206 (p0) REVERT: G 42 LYS cc_start: 0.8759 (mmmt) cc_final: 0.8415 (mmmt) REVERT: G 44 MET cc_start: 0.8327 (mmm) cc_final: 0.7816 (mmp) REVERT: G 57 LEU cc_start: 0.8599 (mt) cc_final: 0.8111 (mm) REVERT: G 76 LYS cc_start: 0.8278 (mttt) cc_final: 0.7908 (mttm) REVERT: G 78 MET cc_start: 0.9298 (mtm) cc_final: 0.8859 (ptm) REVERT: G 102 GLU cc_start: 0.9096 (mm-30) cc_final: 0.8429 (mm-30) REVERT: G 106 GLN cc_start: 0.9079 (mm-40) cc_final: 0.8635 (mm-40) REVERT: G 107 CYS cc_start: 0.8983 (p) cc_final: 0.8512 (p) REVERT: G 112 ILE cc_start: 0.9107 (tp) cc_final: 0.8526 (tp) REVERT: G 113 GLU cc_start: 0.8901 (mm-30) cc_final: 0.8565 (mp0) REVERT: G 114 LYS cc_start: 0.9405 (mmtp) cc_final: 0.8840 (mmtp) REVERT: G 117 HIS cc_start: 0.8537 (t-90) cc_final: 0.8130 (t-90) REVERT: G 122 ILE cc_start: 0.8929 (pt) cc_final: 0.8495 (pt) REVERT: G 123 GLN cc_start: 0.9192 (mt0) cc_final: 0.8812 (mm110) REVERT: G 125 LEU cc_start: 0.8708 (mt) cc_final: 0.8452 (mt) REVERT: G 126 LYS cc_start: 0.9032 (pttm) cc_final: 0.8758 (mtmm) REVERT: G 134 GLU cc_start: 0.9182 (mt-10) cc_final: 0.8801 (mt-10) REVERT: G 137 LYS cc_start: 0.9344 (tptp) cc_final: 0.9025 (tptp) REVERT: G 151 MET cc_start: 0.8790 (mmp) cc_final: 0.8219 (mmp) REVERT: G 167 TRP cc_start: 0.8287 (m-90) cc_final: 0.7911 (m-10) REVERT: G 172 CYS cc_start: 0.9450 (m) cc_final: 0.9220 (m) REVERT: G 177 ASP cc_start: 0.9139 (m-30) cc_final: 0.8913 (m-30) REVERT: G 180 LYS cc_start: 0.9506 (tmtt) cc_final: 0.9262 (tptp) REVERT: G 400 MET cc_start: 0.9057 (mtm) cc_final: 0.8653 (tpp) REVERT: G 421 MET cc_start: 0.9435 (tpt) cc_final: 0.8154 (tpt) REVERT: G 425 VAL cc_start: 0.9425 (t) cc_final: 0.9127 (p) REVERT: G 426 LYS cc_start: 0.8998 (tppt) cc_final: 0.8351 (tptp) REVERT: G 429 GLU cc_start: 0.8730 (mt-10) cc_final: 0.8428 (pt0) REVERT: G 432 LYS cc_start: 0.9216 (mtmm) cc_final: 0.8869 (mttt) REVERT: G 439 GLN cc_start: 0.9240 (pt0) cc_final: 0.8691 (pp30) REVERT: G 447 ASP cc_start: 0.8882 (t70) cc_final: 0.8065 (t70) REVERT: G 449 MET cc_start: 0.8992 (mmp) cc_final: 0.8789 (mmm) REVERT: G 454 ARG cc_start: 0.9159 (ttm110) cc_final: 0.8702 (mtm110) REVERT: G 458 GLN cc_start: 0.9321 (tp-100) cc_final: 0.9076 (tp-100) REVERT: G 459 ASN cc_start: 0.9140 (m-40) cc_final: 0.8769 (m-40) REVERT: G 470 GLN cc_start: 0.9189 (mt0) cc_final: 0.8735 (mt0) REVERT: G 472 ARG cc_start: 0.9021 (tpt170) cc_final: 0.8624 (tpt170) REVERT: G 488 LYS cc_start: 0.8780 (mttt) cc_final: 0.8571 (tttt) REVERT: G 494 MET cc_start: 0.8105 (mmp) cc_final: 0.7493 (mmp) REVERT: G 511 LYS cc_start: 0.9465 (pttp) cc_final: 0.9160 (ptmm) REVERT: G 515 GLU cc_start: 0.8851 (mt-10) cc_final: 0.8586 (mt-10) REVERT: G 516 SER cc_start: 0.9068 (t) cc_final: 0.8779 (p) REVERT: G 525 ASP cc_start: 0.7639 (p0) cc_final: 0.6914 (t0) REVERT: G 526 ILE cc_start: 0.8762 (mp) cc_final: 0.8374 (mm) REVERT: H 23 LYS cc_start: 0.8466 (ptmt) cc_final: 0.7865 (tttt) REVERT: H 37 GLN cc_start: 0.8976 (tm-30) cc_final: 0.8699 (tm-30) REVERT: H 41 LYS cc_start: 0.9259 (tmmt) cc_final: 0.8897 (tptp) REVERT: H 49 SER cc_start: 0.7826 (m) cc_final: 0.7389 (t) REVERT: H 107 GLU cc_start: 0.8767 (tp30) cc_final: 0.7696 (tp30) REVERT: H 108 LEU cc_start: 0.9472 (mt) cc_final: 0.9078 (mt) REVERT: H 110 LYS cc_start: 0.8893 (mtpp) cc_final: 0.8195 (mtpp) REVERT: H 113 LYS cc_start: 0.9145 (tttt) cc_final: 0.8597 (ttpp) REVERT: H 116 LEU cc_start: 0.9563 (mp) cc_final: 0.9345 (mt) REVERT: H 123 HIS cc_start: 0.7623 (t-90) cc_final: 0.6403 (t-90) REVERT: H 126 MET cc_start: 0.8798 (mtm) cc_final: 0.8269 (tmm) REVERT: H 138 GLU cc_start: 0.9236 (pt0) cc_final: 0.8900 (pp20) REVERT: H 355 MET cc_start: 0.8215 (tpt) cc_final: 0.7971 (ppp) REVERT: H 406 ASN cc_start: 0.8309 (m-40) cc_final: 0.6664 (p0) REVERT: H 408 LEU cc_start: 0.8793 (mm) cc_final: 0.8266 (mm) REVERT: H 409 ILE cc_start: 0.8479 (pt) cc_final: 0.7794 (mp) REVERT: H 422 LYS cc_start: 0.9417 (tptm) cc_final: 0.8483 (tttt) REVERT: H 424 LEU cc_start: 0.9544 (mt) cc_final: 0.9276 (mt) REVERT: H 425 ARG cc_start: 0.9168 (mtt-85) cc_final: 0.8677 (mtm110) REVERT: H 426 ASP cc_start: 0.9265 (m-30) cc_final: 0.8908 (m-30) REVERT: H 436 GLN cc_start: 0.8836 (pp30) cc_final: 0.8608 (pp30) REVERT: H 446 LEU cc_start: 0.9499 (mt) cc_final: 0.9148 (mt) REVERT: H 452 GLN cc_start: 0.9041 (mt0) cc_final: 0.8319 (mm-40) REVERT: H 455 GLU cc_start: 0.9009 (mt-10) cc_final: 0.8516 (mt-10) REVERT: H 460 ASP cc_start: 0.8557 (t70) cc_final: 0.8007 (t0) REVERT: H 463 GLU cc_start: 0.9080 (tt0) cc_final: 0.8348 (tt0) REVERT: H 465 LEU cc_start: 0.9285 (mt) cc_final: 0.9035 (mt) REVERT: H 469 ARG cc_start: 0.9242 (mtm110) cc_final: 0.8898 (ptp90) REVERT: H 483 PHE cc_start: 0.9108 (p90) cc_final: 0.8769 (p90) REVERT: H 498 GLU cc_start: 0.8650 (mm-30) cc_final: 0.8402 (mm-30) REVERT: H 503 LYS cc_start: 0.9587 (mmtt) cc_final: 0.9361 (mmmm) REVERT: H 504 ILE cc_start: 0.9149 (mt) cc_final: 0.8733 (pt) REVERT: H 508 ASN cc_start: 0.9206 (m110) cc_final: 0.8890 (m-40) REVERT: Q 14 PHE cc_start: 0.7547 (m-80) cc_final: 0.7261 (m-80) REVERT: Q 30 LYS cc_start: 0.9281 (tttt) cc_final: 0.8913 (ptmm) REVERT: Q 37 GLU cc_start: 0.8403 (mt-10) cc_final: 0.8117 (mt-10) REVERT: Q 42 CYS cc_start: 0.8251 (p) cc_final: 0.7450 (p) REVERT: Q 72 LEU cc_start: 0.9430 (mt) cc_final: 0.9054 (mt) REVERT: Q 74 GLU cc_start: 0.8864 (mt-10) cc_final: 0.8153 (mt-10) REVERT: Q 77 ILE cc_start: 0.8147 (mt) cc_final: 0.7842 (mt) REVERT: Q 83 LYS cc_start: 0.9263 (mttm) cc_final: 0.8606 (mmtm) REVERT: Q 87 MET cc_start: 0.9302 (mmp) cc_final: 0.8958 (mmt) REVERT: Q 90 GLU cc_start: 0.8927 (tm-30) cc_final: 0.8511 (tm-30) REVERT: Q 92 GLN cc_start: 0.8918 (mm110) cc_final: 0.8257 (mm110) REVERT: Q 93 LYS cc_start: 0.9197 (tptt) cc_final: 0.8919 (tmtt) REVERT: Q 95 ASP cc_start: 0.9094 (t0) cc_final: 0.7795 (t0) REVERT: Q 96 MET cc_start: 0.8297 (mmp) cc_final: 0.7921 (mmm) REVERT: Q 104 MET cc_start: 0.9074 (mmm) cc_final: 0.8688 (mmp) REVERT: Q 117 LEU cc_start: 0.9606 (mt) cc_final: 0.9100 (mt) REVERT: Q 120 MET cc_start: 0.9030 (mtm) cc_final: 0.8775 (tpp) REVERT: Q 122 LEU cc_start: 0.8565 (mt) cc_final: 0.8348 (mt) REVERT: Q 126 GLU cc_start: 0.9080 (pt0) cc_final: 0.8587 (pp20) REVERT: Q 127 ILE cc_start: 0.9241 (mt) cc_final: 0.8626 (tp) REVERT: Q 129 GLN cc_start: 0.8993 (tt0) cc_final: 0.8480 (tt0) REVERT: Q 133 MET cc_start: 0.9124 (mmp) cc_final: 0.8901 (mmp) REVERT: Q 135 ARG cc_start: 0.9367 (tmm-80) cc_final: 0.8702 (tmm-80) REVERT: Q 136 LYS cc_start: 0.9579 (mmmm) cc_final: 0.9184 (mmtm) REVERT: Q 142 LEU cc_start: 0.9330 (mp) cc_final: 0.8909 (pp) REVERT: Q 152 ASP cc_start: 0.9230 (t70) cc_final: 0.9017 (t0) REVERT: Q 164 LYS cc_start: 0.9331 (tttt) cc_final: 0.8945 (ptmt) REVERT: Q 166 VAL cc_start: 0.9491 (p) cc_final: 0.9195 (m) REVERT: Q 171 LYS cc_start: 0.8994 (mmmt) cc_final: 0.8002 (mtpp) REVERT: Q 188 HIS cc_start: 0.9436 (m-70) cc_final: 0.9213 (m-70) REVERT: Q 190 LEU cc_start: 0.9115 (mt) cc_final: 0.8808 (pp) REVERT: Q 205 ASP cc_start: 0.9313 (m-30) cc_final: 0.8890 (t0) REVERT: Q 250 PHE cc_start: 0.8968 (m-80) cc_final: 0.8642 (m-80) REVERT: Q 368 VAL cc_start: 0.8830 (t) cc_final: 0.8604 (p) REVERT: Q 384 ILE cc_start: 0.9301 (mt) cc_final: 0.8970 (tp) REVERT: Q 402 ASP cc_start: 0.9439 (t70) cc_final: 0.9215 (t70) REVERT: Q 409 LYS cc_start: 0.9190 (ptpp) cc_final: 0.8755 (ptpp) REVERT: Q 430 LEU cc_start: 0.9068 (mt) cc_final: 0.8791 (mt) REVERT: Q 445 LEU cc_start: 0.9267 (mt) cc_final: 0.9020 (mm) REVERT: Q 457 GLU cc_start: 0.9039 (tm-30) cc_final: 0.8732 (tm-30) REVERT: Q 465 GLU cc_start: 0.9058 (tt0) cc_final: 0.8820 (tt0) REVERT: Q 475 LEU cc_start: 0.9198 (mp) cc_final: 0.8959 (mp) REVERT: Q 477 ASN cc_start: 0.9111 (m-40) cc_final: 0.8629 (m-40) REVERT: Q 510 LYS cc_start: 0.7826 (mptt) cc_final: 0.7574 (mmtt) REVERT: Q 515 GLU cc_start: 0.8554 (mp0) cc_final: 0.8300 (pm20) REVERT: Q 525 LYS cc_start: 0.9041 (mtpt) cc_final: 0.8562 (mtpt) REVERT: Q 526 PHE cc_start: 0.8610 (t80) cc_final: 0.8264 (t80) REVERT: Q 530 VAL cc_start: 0.9283 (t) cc_final: 0.8922 (m) REVERT: Q 533 GLU cc_start: 0.9050 (mm-30) cc_final: 0.8699 (tm-30) REVERT: Q 538 VAL cc_start: 0.9008 (p) cc_final: 0.8780 (m) REVERT: Z 30 GLN cc_start: 0.8863 (tt0) cc_final: 0.8291 (tp40) REVERT: Z 34 GLU cc_start: 0.9189 (tt0) cc_final: 0.8534 (pt0) REVERT: Z 52 ASN cc_start: 0.8442 (m-40) cc_final: 0.8208 (m-40) REVERT: Z 58 ASP cc_start: 0.8338 (t0) cc_final: 0.7967 (t0) REVERT: Z 78 ARG cc_start: 0.9003 (ttm110) cc_final: 0.8465 (mtm110) REVERT: Z 96 CYS cc_start: 0.9098 (m) cc_final: 0.8880 (m) REVERT: Z 100 GLU cc_start: 0.7997 (tp30) cc_final: 0.7368 (tp30) REVERT: Z 104 GLN cc_start: 0.8959 (mm-40) cc_final: 0.8287 (mm110) REVERT: Z 107 ARG cc_start: 0.8791 (ttp80) cc_final: 0.8386 (ttp80) REVERT: Z 110 GLN cc_start: 0.8887 (tm-30) cc_final: 0.8498 (tm-30) REVERT: Z 113 VAL cc_start: 0.8193 (t) cc_final: 0.7675 (p) REVERT: Z 114 HIS cc_start: 0.8554 (t-90) cc_final: 0.7964 (t-90) REVERT: Z 124 ILE cc_start: 0.9550 (mt) cc_final: 0.9049 (tp) REVERT: Z 126 ARG cc_start: 0.9174 (tmm160) cc_final: 0.8839 (tmm160) REVERT: Z 128 GLU cc_start: 0.9141 (mm-30) cc_final: 0.8597 (mm-30) REVERT: Z 131 LYS cc_start: 0.9346 (mttt) cc_final: 0.8835 (mmtt) REVERT: Z 132 PHE cc_start: 0.9378 (t80) cc_final: 0.8939 (t80) REVERT: Z 135 GLU cc_start: 0.8961 (tm-30) cc_final: 0.8748 (tm-30) REVERT: Z 152 GLN cc_start: 0.8821 (mp10) cc_final: 0.8584 (mp10) REVERT: Z 155 ARG cc_start: 0.8847 (ptp-110) cc_final: 0.8227 (mtm110) REVERT: Z 161 LYS cc_start: 0.9327 (mmmt) cc_final: 0.9004 (ptpt) REVERT: Z 206 ASP cc_start: 0.8185 (m-30) cc_final: 0.7827 (m-30) REVERT: Z 217 HIS cc_start: 0.7081 (t-90) cc_final: 0.6585 (t-170) REVERT: Z 224 MET cc_start: 0.8577 (ppp) cc_final: 0.8143 (ppp) REVERT: Z 297 ASN cc_start: 0.8390 (t0) cc_final: 0.8118 (t0) REVERT: Z 304 MET cc_start: 0.9611 (mpp) cc_final: 0.9406 (mpp) REVERT: Z 306 LEU cc_start: 0.9264 (mt) cc_final: 0.8977 (mt) REVERT: Z 309 PHE cc_start: 0.9174 (m-10) cc_final: 0.8963 (m-80) REVERT: Z 318 ARG cc_start: 0.8702 (ptt180) cc_final: 0.7987 (ttp80) REVERT: Z 325 MET cc_start: 0.8131 (mmp) cc_final: 0.7590 (mmp) REVERT: Z 326 GLU cc_start: 0.9280 (pt0) cc_final: 0.8820 (pp20) REVERT: Z 355 TYR cc_start: 0.7294 (t80) cc_final: 0.6961 (t80) REVERT: Z 400 ARG cc_start: 0.8694 (ttt180) cc_final: 0.8158 (ttt180) REVERT: Z 404 ASN cc_start: 0.8901 (m-40) cc_final: 0.8655 (m-40) REVERT: Z 406 LEU cc_start: 0.9467 (mt) cc_final: 0.9234 (mt) REVERT: Z 431 MET cc_start: 0.7777 (mmt) cc_final: 0.7440 (ptt) REVERT: Z 439 LYS cc_start: 0.9193 (mtpp) cc_final: 0.8769 (mmmm) REVERT: Z 449 GLU cc_start: 0.9190 (mm-30) cc_final: 0.8469 (tm-30) REVERT: Z 456 LYS cc_start: 0.9175 (mttt) cc_final: 0.8734 (mttp) REVERT: Z 458 LEU cc_start: 0.8788 (mt) cc_final: 0.8562 (mm) REVERT: Z 460 LYS cc_start: 0.9465 (tttt) cc_final: 0.9213 (tttt) REVERT: Z 465 ASP cc_start: 0.8147 (t0) cc_final: 0.7750 (t0) REVERT: Z 469 VAL cc_start: 0.9568 (p) cc_final: 0.9293 (m) REVERT: Z 472 MET cc_start: 0.9297 (mtm) cc_final: 0.8828 (mtm) REVERT: Z 474 GLU cc_start: 0.8928 (mt-10) cc_final: 0.8446 (pp20) REVERT: Z 475 ASP cc_start: 0.8832 (m-30) cc_final: 0.8337 (t70) REVERT: Z 476 GLU cc_start: 0.8901 (tt0) cc_final: 0.8645 (mm-30) REVERT: Z 479 ASP cc_start: 0.9341 (m-30) cc_final: 0.8786 (m-30) REVERT: Z 514 ARG cc_start: 0.8903 (ttp-170) cc_final: 0.8606 (ptm-80) REVERT: a 19 LYS cc_start: 0.8359 (tptp) cc_final: 0.7876 (ptpp) REVERT: a 34 MET cc_start: 0.8578 (mtp) cc_final: 0.8025 (mtp) REVERT: a 41 LYS cc_start: 0.9159 (pttt) cc_final: 0.8724 (ptpp) REVERT: a 47 VAL cc_start: 0.9140 (t) cc_final: 0.8809 (p) REVERT: a 50 ASP cc_start: 0.7066 (p0) cc_final: 0.6762 (p0) REVERT: a 81 LYS cc_start: 0.9178 (mttt) cc_final: 0.8737 (mmtt) REVERT: a 83 LEU cc_start: 0.9320 (mt) cc_final: 0.9109 (mt) REVERT: a 107 GLU cc_start: 0.9127 (mp0) cc_final: 0.8679 (mp0) REVERT: a 111 ARG cc_start: 0.8945 (mmp80) cc_final: 0.8731 (mmt90) REVERT: a 121 HIS cc_start: 0.8759 (t-90) cc_final: 0.8452 (t-90) REVERT: a 156 LEU cc_start: 0.9281 (tp) cc_final: 0.8947 (tp) REVERT: a 337 LEU cc_start: 0.7734 (pt) cc_final: 0.7298 (mm) REVERT: a 398 MET cc_start: 0.9042 (mtm) cc_final: 0.8739 (mtm) REVERT: a 400 ARG cc_start: 0.9069 (ptt90) cc_final: 0.8764 (ttp80) REVERT: a 413 LEU cc_start: 0.9279 (mt) cc_final: 0.9024 (pp) REVERT: a 414 GLU cc_start: 0.8751 (tt0) cc_final: 0.8419 (pt0) REVERT: a 429 LEU cc_start: 0.8794 (mt) cc_final: 0.8572 (mt) REVERT: a 432 TYR cc_start: 0.9107 (t80) cc_final: 0.8763 (t80) REVERT: a 460 LYS cc_start: 0.9489 (tttt) cc_final: 0.9094 (mttp) REVERT: a 468 LYS cc_start: 0.8371 (mmtt) cc_final: 0.8056 (mptt) REVERT: a 469 ASP cc_start: 0.7289 (t0) cc_final: 0.6650 (t0) REVERT: a 472 GLU cc_start: 0.8824 (tt0) cc_final: 0.8173 (tt0) REVERT: a 476 LYS cc_start: 0.9114 (mttt) cc_final: 0.8649 (ptpt) REVERT: a 480 TYR cc_start: 0.9471 (m-80) cc_final: 0.9168 (m-10) REVERT: a 481 HIS cc_start: 0.8719 (m-70) cc_final: 0.8378 (m-70) REVERT: a 486 MET cc_start: 0.9330 (tpp) cc_final: 0.8827 (tpp) REVERT: a 502 LEU cc_start: 0.8522 (mt) cc_final: 0.8315 (mt) REVERT: a 508 LYS cc_start: 0.9272 (mttt) cc_final: 0.8957 (mmtm) REVERT: a 512 GLU cc_start: 0.8603 (mm-30) cc_final: 0.8313 (mm-30) REVERT: a 529 LYS cc_start: 0.9425 (mttt) cc_final: 0.8701 (ptpp) REVERT: a 532 LEU cc_start: 0.9080 (tt) cc_final: 0.8564 (tt) REVERT: a 533 GLU cc_start: 0.9241 (mm-30) cc_final: 0.8782 (mm-30) REVERT: a 539 LEU cc_start: 0.9229 (mt) cc_final: 0.8902 (mt) REVERT: a 540 ARG cc_start: 0.8104 (mtp85) cc_final: 0.7594 (mtp-110) REVERT: b 42 MET cc_start: 0.7699 (mmm) cc_final: 0.7070 (mmm) REVERT: b 44 LYS cc_start: 0.8610 (mmmm) cc_final: 0.8382 (mmmm) REVERT: b 71 ASN cc_start: 0.9143 (t0) cc_final: 0.8768 (t0) REVERT: b 75 LYS cc_start: 0.9469 (mttt) cc_final: 0.9092 (mttm) REVERT: b 77 LEU cc_start: 0.9439 (tp) cc_final: 0.9231 (tp) REVERT: b 84 GLN cc_start: 0.9080 (tp-100) cc_final: 0.8865 (tp-100) REVERT: b 98 LEU cc_start: 0.9023 (tp) cc_final: 0.8803 (pp) REVERT: b 104 ARG cc_start: 0.9329 (mtt-85) cc_final: 0.8762 (mtt-85) REVERT: b 105 GLU cc_start: 0.8904 (mm-30) cc_final: 0.8643 (mm-30) REVERT: b 107 GLU cc_start: 0.8917 (tt0) cc_final: 0.8643 (tt0) REVERT: b 109 LEU cc_start: 0.9411 (mt) cc_final: 0.9208 (mt) REVERT: b 116 HIS cc_start: 0.8633 (t-90) cc_final: 0.8284 (t-90) REVERT: b 122 GLU cc_start: 0.9267 (mt-10) cc_final: 0.8615 (mt-10) REVERT: b 126 LEU cc_start: 0.9636 (mt) cc_final: 0.9375 (mt) REVERT: b 173 PHE cc_start: 0.7296 (m-10) cc_final: 0.7009 (m-10) REVERT: b 347 MET cc_start: 0.7803 (mmp) cc_final: 0.7304 (mmp) REVERT: b 408 GLU cc_start: 0.8913 (mp0) cc_final: 0.8298 (mp0) REVERT: b 410 VAL cc_start: 0.9154 (t) cc_final: 0.8673 (m) REVERT: b 411 MET cc_start: 0.9155 (mtp) cc_final: 0.8743 (mtp) REVERT: b 413 LYS cc_start: 0.9431 (pttt) cc_final: 0.9193 (pttt) REVERT: b 418 GLU cc_start: 0.8992 (tp30) cc_final: 0.8741 (tp30) REVERT: b 426 LYS cc_start: 0.9394 (mppt) cc_final: 0.8592 (mmmm) REVERT: b 433 PHE cc_start: 0.8960 (t80) cc_final: 0.8751 (t80) REVERT: b 437 LEU cc_start: 0.9577 (mt) cc_final: 0.9246 (mt) REVERT: b 439 GLN cc_start: 0.8910 (mm-40) cc_final: 0.8343 (tp-100) REVERT: b 440 LEU cc_start: 0.9354 (mt) cc_final: 0.9047 (tp) REVERT: b 443 ILE cc_start: 0.9179 (mp) cc_final: 0.8632 (mp) REVERT: b 460 ARG cc_start: 0.8928 (tmt-80) cc_final: 0.8699 (ttp80) REVERT: b 463 ILE cc_start: 0.8904 (tp) cc_final: 0.8392 (tp) REVERT: b 489 GLU cc_start: 0.8941 (mp0) cc_final: 0.8587 (mp0) REVERT: b 494 LYS cc_start: 0.9563 (mmtt) cc_final: 0.9203 (mmtt) REVERT: b 495 ARG cc_start: 0.8968 (ttt90) cc_final: 0.8521 (ttt90) REVERT: d 16 LYS cc_start: 0.7722 (pptt) cc_final: 0.7339 (pptt) REVERT: d 19 GLU cc_start: 0.8952 (mt-10) cc_final: 0.8399 (mt-10) REVERT: d 35 ILE cc_start: 0.9129 (mm) cc_final: 0.8768 (tp) REVERT: d 36 ARG cc_start: 0.8708 (ppt170) cc_final: 0.8391 (ptt90) REVERT: d 76 ARG cc_start: 0.9189 (mtt-85) cc_final: 0.8823 (mpt-90) REVERT: d 80 GLU cc_start: 0.9025 (mt-10) cc_final: 0.8803 (mt-10) REVERT: d 85 GLN cc_start: 0.9328 (tp40) cc_final: 0.8447 (tp40) REVERT: d 91 ASP cc_start: 0.7410 (t0) cc_final: 0.6987 (t70) REVERT: d 95 SER cc_start: 0.8894 (m) cc_final: 0.8670 (p) REVERT: d 99 LEU cc_start: 0.9129 (mt) cc_final: 0.8822 (mt) REVERT: d 103 LEU cc_start: 0.9525 (mm) cc_final: 0.9238 (mt) REVERT: d 108 GLU cc_start: 0.9130 (tt0) cc_final: 0.8606 (tt0) REVERT: d 109 ARG cc_start: 0.9120 (mtm-85) cc_final: 0.8795 (mtm-85) REVERT: d 112 ASN cc_start: 0.8768 (m110) cc_final: 0.8465 (m110) REVERT: d 113 LYS cc_start: 0.9390 (mmtm) cc_final: 0.9057 (mmtt) REVERT: d 116 HIS cc_start: 0.8385 (t-90) cc_final: 0.7940 (t70) REVERT: d 119 ILE cc_start: 0.9366 (mt) cc_final: 0.8713 (mt) REVERT: d 169 PHE cc_start: 0.9198 (m-80) cc_final: 0.8892 (t80) REVERT: d 182 SER cc_start: 0.8047 (t) cc_final: 0.7514 (p) REVERT: d 208 GLU cc_start: 0.8776 (tp30) cc_final: 0.8359 (pm20) REVERT: d 395 HIS cc_start: 0.9157 (t-90) cc_final: 0.8909 (t-90) REVERT: d 423 ARG cc_start: 0.9412 (tmm160) cc_final: 0.8972 (ttp80) REVERT: d 432 MET cc_start: 0.7914 (mmp) cc_final: 0.7573 (mmp) REVERT: d 433 GLU cc_start: 0.8017 (tp30) cc_final: 0.7358 (tp30) REVERT: d 436 GLN cc_start: 0.9332 (mp10) cc_final: 0.8977 (mp10) REVERT: d 443 PHE cc_start: 0.9049 (t80) cc_final: 0.8321 (t80) REVERT: d 447 LEU cc_start: 0.9045 (mt) cc_final: 0.8585 (mt) REVERT: d 516 LYS cc_start: 0.9093 (tttt) cc_final: 0.8651 (pttm) REVERT: e 50 HIS cc_start: 0.8912 (m-70) cc_final: 0.8620 (m90) REVERT: e 83 ILE cc_start: 0.9115 (mp) cc_final: 0.8855 (tp) REVERT: e 94 MET cc_start: 0.9226 (tmm) cc_final: 0.8745 (tmm) REVERT: e 129 LEU cc_start: 0.9128 (mt) cc_final: 0.8925 (mt) REVERT: e 137 ILE cc_start: 0.9319 (mt) cc_final: 0.9034 (pt) REVERT: e 142 HIS cc_start: 0.8181 (t-90) cc_final: 0.7905 (t-90) REVERT: e 151 ASP cc_start: 0.9232 (m-30) cc_final: 0.8782 (m-30) REVERT: e 152 GLU cc_start: 0.9145 (tp30) cc_final: 0.8718 (tp30) REVERT: e 160 LYS cc_start: 0.9344 (tppt) cc_final: 0.9079 (tppt) REVERT: e 161 LEU cc_start: 0.9154 (tp) cc_final: 0.8853 (mt) REVERT: e 162 GLU cc_start: 0.9089 (tt0) cc_final: 0.8295 (tp30) REVERT: e 179 PHE cc_start: 0.9353 (m-80) cc_final: 0.9099 (m-80) REVERT: e 198 ASP cc_start: 0.8829 (t70) cc_final: 0.8517 (p0) REVERT: e 200 PHE cc_start: 0.9287 (m-80) cc_final: 0.8495 (m-80) REVERT: e 203 MET cc_start: 0.9314 (ptp) cc_final: 0.9094 (ptm) REVERT: e 229 ARG cc_start: 0.6388 (ttp-170) cc_final: 0.6175 (ptm160) REVERT: e 236 ASP cc_start: 0.8135 (t0) cc_final: 0.7787 (t0) REVERT: e 435 LYS cc_start: 0.8824 (tptp) cc_final: 0.8373 (tppt) REVERT: e 441 TYR cc_start: 0.8103 (m-80) cc_final: 0.7863 (m-80) REVERT: e 450 MET cc_start: 0.9036 (mtm) cc_final: 0.8121 (mtm) REVERT: e 465 ASP cc_start: 0.8790 (m-30) cc_final: 0.8455 (m-30) REVERT: e 469 PHE cc_start: 0.9070 (m-80) cc_final: 0.8246 (m-80) REVERT: e 470 ARG cc_start: 0.9181 (ptp-110) cc_final: 0.8892 (ttp80) REVERT: e 472 PHE cc_start: 0.8942 (t80) cc_final: 0.8289 (t80) REVERT: e 476 LEU cc_start: 0.9207 (mt) cc_final: 0.8878 (mt) REVERT: e 481 MET cc_start: 0.9236 (ttt) cc_final: 0.8896 (ttt) REVERT: e 501 LYS cc_start: 0.9106 (ptpp) cc_final: 0.8904 (pttt) REVERT: e 512 VAL cc_start: 0.8422 (t) cc_final: 0.8065 (p) REVERT: e 522 MET cc_start: 0.9165 (mtm) cc_final: 0.8730 (ptm) REVERT: e 523 LYS cc_start: 0.9167 (tmtt) cc_final: 0.8940 (tptp) REVERT: e 531 PHE cc_start: 0.8896 (t80) cc_final: 0.8544 (t80) REVERT: e 536 GLN cc_start: 0.9157 (pp30) cc_final: 0.8952 (pp30) REVERT: e 537 GLN cc_start: 0.9450 (tt0) cc_final: 0.8825 (mt0) REVERT: e 546 ARG cc_start: 0.8611 (ttm170) cc_final: 0.8320 (ttm110) REVERT: e 550 LYS cc_start: 0.9175 (pttp) cc_final: 0.8828 (pttt) REVERT: g 19 GLN cc_start: 0.8729 (mp10) cc_final: 0.8524 (mp10) REVERT: g 35 ILE cc_start: 0.9583 (pt) cc_final: 0.9043 (mp) REVERT: g 36 ARG cc_start: 0.8628 (tmm160) cc_final: 0.7696 (tmm160) REVERT: g 39 LEU cc_start: 0.8184 (mm) cc_final: 0.7730 (mm) REVERT: g 42 LYS cc_start: 0.9097 (mmmt) cc_final: 0.8870 (mmmt) REVERT: g 44 MET cc_start: 0.7988 (mpp) cc_final: 0.7749 (mpp) REVERT: g 48 LEU cc_start: 0.8554 (mt) cc_final: 0.7260 (mt) REVERT: g 59 ASN cc_start: 0.8870 (p0) cc_final: 0.8652 (p0) REVERT: g 62 HIS cc_start: 0.9113 (p-80) cc_final: 0.8620 (p-80) REVERT: g 64 ILE cc_start: 0.9504 (tp) cc_final: 0.8863 (pt) REVERT: g 67 GLU cc_start: 0.8901 (mt-10) cc_final: 0.8265 (pp20) REVERT: g 76 LYS cc_start: 0.9215 (mttt) cc_final: 0.8914 (mmtt) REVERT: g 80 GLU cc_start: 0.8880 (mm-30) cc_final: 0.8449 (mm-30) REVERT: g 106 GLN cc_start: 0.8580 (mm-40) cc_final: 0.8354 (mm-40) REVERT: g 117 HIS cc_start: 0.8876 (t-90) cc_final: 0.8191 (t-90) REVERT: g 122 ILE cc_start: 0.9297 (pt) cc_final: 0.8890 (pt) REVERT: g 123 GLN cc_start: 0.9200 (mt0) cc_final: 0.8858 (mm110) REVERT: g 126 LYS cc_start: 0.9479 (mttt) cc_final: 0.9188 (pttt) REVERT: g 127 LYS cc_start: 0.9330 (tppt) cc_final: 0.8895 (tppt) REVERT: g 133 LEU cc_start: 0.9582 (mt) cc_final: 0.9344 (mt) REVERT: g 134 GLU cc_start: 0.9105 (tt0) cc_final: 0.8630 (mt-10) REVERT: g 137 LYS cc_start: 0.9691 (tttt) cc_final: 0.9392 (tmmt) REVERT: g 144 ASP cc_start: 0.8702 (t0) cc_final: 0.8362 (t0) REVERT: g 147 ASN cc_start: 0.9137 (t0) cc_final: 0.8660 (t0) REVERT: g 151 MET cc_start: 0.9333 (mtm) cc_final: 0.8751 (mtm) REVERT: g 285 GLU cc_start: 0.8543 (tm-30) cc_final: 0.7774 (mp0) REVERT: g 355 PHE cc_start: 0.8430 (t80) cc_final: 0.8070 (t80) REVERT: g 359 MET cc_start: 0.2544 (mmp) cc_final: 0.1246 (tpt) REVERT: g 404 ARG cc_start: 0.9440 (ptm-80) cc_final: 0.9138 (ptm-80) REVERT: g 407 MET cc_start: 0.9195 (mtp) cc_final: 0.7977 (mtp) REVERT: g 409 SER cc_start: 0.8757 (m) cc_final: 0.8369 (p) REVERT: g 421 MET cc_start: 0.9044 (mmm) cc_final: 0.8444 (tpp) REVERT: g 425 VAL cc_start: 0.9325 (t) cc_final: 0.9090 (p) REVERT: g 426 LYS cc_start: 0.9289 (mmpt) cc_final: 0.9074 (mmmt) REVERT: g 435 GLU cc_start: 0.7981 (mt-10) cc_final: 0.7764 (mt-10) REVERT: g 449 MET cc_start: 0.9278 (mmp) cc_final: 0.8808 (mmm) REVERT: g 454 ARG cc_start: 0.9233 (mtm110) cc_final: 0.8987 (mtm110) REVERT: g 456 LEU cc_start: 0.9145 (mm) cc_final: 0.8909 (mm) REVERT: g 458 GLN cc_start: 0.8675 (mt0) cc_final: 0.8289 (mt0) REVERT: g 459 ASN cc_start: 0.8581 (m-40) cc_final: 0.7925 (m-40) REVERT: g 468 LEU cc_start: 0.9485 (tp) cc_final: 0.9281 (tp) REVERT: g 470 GLN cc_start: 0.9451 (mm110) cc_final: 0.9056 (mm-40) REVERT: g 472 ARG cc_start: 0.9132 (ttm110) cc_final: 0.8842 (tpt170) REVERT: g 492 VAL cc_start: 0.9036 (m) cc_final: 0.8594 (m) REVERT: g 501 GLU cc_start: 0.9080 (mt-10) cc_final: 0.8760 (mp0) REVERT: g 506 LYS cc_start: 0.9428 (mmtt) cc_final: 0.8911 (mmmm) REVERT: g 507 GLN cc_start: 0.9369 (tt0) cc_final: 0.8892 (mt0) REVERT: g 519 LEU cc_start: 0.9210 (tt) cc_final: 0.8940 (pp) REVERT: g 521 LEU cc_start: 0.9252 (mm) cc_final: 0.8957 (mm) REVERT: g 522 ARG cc_start: 0.8437 (ttm110) cc_final: 0.8140 (ttm110) REVERT: h 38 GLU cc_start: 0.8833 (tp30) cc_final: 0.8273 (tp30) REVERT: h 44 LEU cc_start: 0.8833 (tp) cc_final: 0.8561 (tp) REVERT: h 81 LYS cc_start: 0.8831 (mttt) cc_final: 0.8572 (mttt) REVERT: h 107 GLU cc_start: 0.8856 (tp30) cc_final: 0.7609 (tp30) REVERT: h 110 LYS cc_start: 0.9308 (mttt) cc_final: 0.8578 (mttt) REVERT: h 127 LYS cc_start: 0.9067 (mmpt) cc_final: 0.8809 (mmmt) REVERT: h 131 LYS cc_start: 0.9264 (tttp) cc_final: 0.8742 (tttp) REVERT: h 135 LEU cc_start: 0.9315 (mt) cc_final: 0.8798 (mp) REVERT: h 138 GLU cc_start: 0.9178 (mt-10) cc_final: 0.8846 (mt-10) REVERT: h 184 ASP cc_start: 0.8207 (m-30) cc_final: 0.7989 (m-30) REVERT: h 323 MET cc_start: 0.4011 (mmt) cc_final: 0.3466 (mmt) REVERT: h 406 ASN cc_start: 0.8455 (m-40) cc_final: 0.8124 (m-40) REVERT: h 416 THR cc_start: 0.9456 (t) cc_final: 0.9222 (p) REVERT: h 418 MET cc_start: 0.8922 (tpt) cc_final: 0.8167 (tpt) REVERT: h 419 GLU cc_start: 0.9026 (tt0) cc_final: 0.8805 (tt0) REVERT: h 420 VAL cc_start: 0.9242 (m) cc_final: 0.8900 (m) REVERT: h 424 LEU cc_start: 0.9359 (mt) cc_final: 0.9097 (mt) REVERT: h 434 LYS cc_start: 0.9147 (mmtp) cc_final: 0.8198 (mmtm) REVERT: h 444 LYS cc_start: 0.9374 (tppt) cc_final: 0.9152 (tppp) REVERT: h 447 GLU cc_start: 0.8477 (tm-30) cc_final: 0.8274 (tm-30) REVERT: h 448 VAL cc_start: 0.8957 (p) cc_final: 0.8738 (p) REVERT: h 453 LEU cc_start: 0.8788 (mm) cc_final: 0.8503 (mm) REVERT: h 460 ASP cc_start: 0.7599 (t0) cc_final: 0.7248 (t0) REVERT: h 478 TRP cc_start: 0.7590 (m-10) cc_final: 0.6978 (m-10) REVERT: h 490 ASP cc_start: 0.8465 (t70) cc_final: 0.7993 (t70) REVERT: h 492 PHE cc_start: 0.9161 (t80) cc_final: 0.8254 (t80) REVERT: h 498 GLU cc_start: 0.8640 (mp0) cc_final: 0.8313 (pm20) REVERT: h 503 LYS cc_start: 0.9332 (tppt) cc_final: 0.8647 (tppt) REVERT: h 512 GLU cc_start: 0.9296 (tt0) cc_final: 0.8353 (tm-30) REVERT: h 516 LEU cc_start: 0.9149 (mm) cc_final: 0.8809 (mm) REVERT: q 27 GLN cc_start: 0.7955 (pp30) cc_final: 0.6696 (tm-30) REVERT: q 30 LYS cc_start: 0.9046 (mttt) cc_final: 0.8445 (mttt) REVERT: q 40 GLN cc_start: 0.9121 (mm-40) cc_final: 0.8825 (mm-40) REVERT: q 42 CYS cc_start: 0.8165 (p) cc_final: 0.7954 (p) REVERT: q 46 MET cc_start: 0.6773 (ttp) cc_final: 0.6081 (ttp) REVERT: q 52 ASN cc_start: 0.8006 (p0) cc_final: 0.7647 (p0) REVERT: q 56 VAL cc_start: 0.8852 (t) cc_final: 0.8566 (p) REVERT: q 83 LYS cc_start: 0.9430 (mttt) cc_final: 0.9033 (mttp) REVERT: q 84 VAL cc_start: 0.9663 (t) cc_final: 0.9394 (t) REVERT: q 87 MET cc_start: 0.8965 (mpp) cc_final: 0.8713 (mpp) REVERT: q 91 GLN cc_start: 0.9112 (pt0) cc_final: 0.8870 (pt0) REVERT: q 93 LYS cc_start: 0.9088 (tmtt) cc_final: 0.8678 (pttm) REVERT: q 96 MET cc_start: 0.9063 (mmm) cc_final: 0.8400 (mmm) REVERT: q 105 ILE cc_start: 0.9141 (mt) cc_final: 0.8903 (mt) REVERT: q 109 GLU cc_start: 0.8512 (mm-30) cc_final: 0.8182 (mm-30) REVERT: q 117 LEU cc_start: 0.9404 (mt) cc_final: 0.8997 (mm) REVERT: q 120 MET cc_start: 0.8461 (mtm) cc_final: 0.8092 (mtm) REVERT: q 122 LEU cc_start: 0.8083 (tp) cc_final: 0.7499 (tp) REVERT: q 123 SER cc_start: 0.8660 (t) cc_final: 0.8253 (p) REVERT: q 127 ILE cc_start: 0.8826 (mt) cc_final: 0.8488 (mm) REVERT: q 128 ILE cc_start: 0.9078 (mt) cc_final: 0.8781 (mt) REVERT: q 132 ASN cc_start: 0.9148 (m-40) cc_final: 0.8805 (m110) REVERT: q 133 MET cc_start: 0.9013 (mmp) cc_final: 0.8691 (mmp) REVERT: q 138 THR cc_start: 0.8903 (m) cc_final: 0.8640 (p) REVERT: q 142 LEU cc_start: 0.9388 (mt) cc_final: 0.9094 (pp) REVERT: q 143 ASP cc_start: 0.9166 (m-30) cc_final: 0.8802 (m-30) REVERT: q 152 ASP cc_start: 0.9088 (t0) cc_final: 0.8427 (t0) REVERT: q 213 MET cc_start: 0.7520 (tpp) cc_final: 0.7117 (tpp) REVERT: q 409 LYS cc_start: 0.9272 (pttp) cc_final: 0.8642 (ptpp) REVERT: q 413 LYS cc_start: 0.8757 (tptp) cc_final: 0.8436 (tptp) REVERT: q 461 ARG cc_start: 0.8988 (ptp-170) cc_final: 0.8577 (ptt-90) REVERT: q 465 GLU cc_start: 0.8513 (pp20) cc_final: 0.8191 (pp20) REVERT: q 477 ASN cc_start: 0.9332 (m-40) cc_final: 0.9034 (m-40) REVERT: q 483 ASN cc_start: 0.8501 (m-40) cc_final: 0.8000 (m-40) REVERT: q 510 LYS cc_start: 0.8740 (mtpt) cc_final: 0.8133 (mtpt) REVERT: q 520 MET cc_start: 0.9290 (mpp) cc_final: 0.9053 (mpp) REVERT: z 22 ASN cc_start: 0.9343 (m-40) cc_final: 0.8755 (m110) REVERT: z 30 GLN cc_start: 0.8350 (tt0) cc_final: 0.8059 (tp-100) REVERT: z 40 LYS cc_start: 0.8991 (mmmt) cc_final: 0.8783 (mptt) REVERT: z 45 MET cc_start: 0.7853 (mtm) cc_final: 0.7626 (mtm) REVERT: z 83 GLN cc_start: 0.9284 (mm-40) cc_final: 0.8974 (mp10) REVERT: z 96 CYS cc_start: 0.9475 (t) cc_final: 0.9271 (t) REVERT: z 107 ARG cc_start: 0.8918 (ptp-110) cc_final: 0.8553 (ptp-170) REVERT: z 108 PHE cc_start: 0.8970 (m-80) cc_final: 0.8487 (m-80) REVERT: z 111 GLU cc_start: 0.7930 (tm-30) cc_final: 0.7592 (tm-30) REVERT: z 114 HIS cc_start: 0.8428 (t-90) cc_final: 0.8059 (t-90) REVERT: z 117 ILE cc_start: 0.9278 (mm) cc_final: 0.8858 (mm) REVERT: z 118 ILE cc_start: 0.9114 (mt) cc_final: 0.8053 (mm) REVERT: z 122 PHE cc_start: 0.8738 (m-10) cc_final: 0.8258 (m-10) REVERT: z 124 ILE cc_start: 0.9488 (mm) cc_final: 0.9104 (mm) REVERT: z 126 ARG cc_start: 0.9356 (ttp80) cc_final: 0.8308 (tmm-80) REVERT: z 127 LYS cc_start: 0.9527 (mmmt) cc_final: 0.9266 (mmmm) REVERT: z 128 GLU cc_start: 0.9133 (mm-30) cc_final: 0.8415 (mm-30) REVERT: z 130 MET cc_start: 0.9325 (mmp) cc_final: 0.8944 (mmm) REVERT: z 140 LYS cc_start: 0.8275 (tttm) cc_final: 0.8007 (tttm) REVERT: z 149 PHE cc_start: 0.8937 (m-80) cc_final: 0.8655 (m-80) REVERT: z 158 LEU cc_start: 0.9255 (tp) cc_final: 0.8976 (tp) REVERT: z 161 LYS cc_start: 0.8471 (mmtt) cc_final: 0.8086 (mmtt) REVERT: z 170 LEU cc_start: 0.9531 (mt) cc_final: 0.9259 (mt) REVERT: z 192 HIS cc_start: 0.8845 (m90) cc_final: 0.8589 (m90) REVERT: z 235 ILE cc_start: 0.8452 (mp) cc_final: 0.8063 (mp) REVERT: z 279 ASP cc_start: 0.8068 (m-30) cc_final: 0.7781 (m-30) REVERT: z 291 LYS cc_start: 0.8385 (tppt) cc_final: 0.8066 (tppt) REVERT: z 312 HIS cc_start: 0.9175 (m90) cc_final: 0.8817 (m-70) REVERT: z 325 MET cc_start: 0.9059 (ptp) cc_final: 0.8758 (ptp) REVERT: z 366 TYR cc_start: 0.8260 (m-80) cc_final: 0.8039 (m-80) REVERT: z 404 ASN cc_start: 0.9392 (m-40) cc_final: 0.9055 (m-40) REVERT: z 407 LYS cc_start: 0.8918 (ptpp) cc_final: 0.8661 (pttm) REVERT: z 408 ASP cc_start: 0.8917 (t0) cc_final: 0.8453 (t70) REVERT: z 410 ASN cc_start: 0.8714 (m-40) cc_final: 0.8135 (m-40) REVERT: z 412 ILE cc_start: 0.8996 (mt) cc_final: 0.8416 (mp) REVERT: z 431 MET cc_start: 0.8520 (ptt) cc_final: 0.8293 (ptt) REVERT: z 439 LYS cc_start: 0.9326 (ttmt) cc_final: 0.8704 (tptp) REVERT: z 442 THR cc_start: 0.8827 (p) cc_final: 0.8517 (p) REVERT: z 449 GLU cc_start: 0.9159 (tp30) cc_final: 0.8557 (tm-30) REVERT: z 452 LEU cc_start: 0.9078 (mt) cc_final: 0.8843 (mt) REVERT: z 456 LYS cc_start: 0.9538 (mttp) cc_final: 0.9119 (mttt) REVERT: z 460 LYS cc_start: 0.9443 (tttt) cc_final: 0.8935 (tmtt) REVERT: z 475 ASP cc_start: 0.9104 (t70) cc_final: 0.8844 (t70) REVERT: z 487 ARG cc_start: 0.6727 (ptt180) cc_final: 0.6248 (ptt-90) REVERT: z 494 ASN cc_start: 0.8610 (p0) cc_final: 0.8400 (p0) REVERT: z 495 ILE cc_start: 0.7884 (mm) cc_final: 0.7454 (mm) REVERT: z 500 ASP cc_start: 0.8938 (p0) cc_final: 0.8450 (p0) REVERT: z 504 GLU cc_start: 0.9050 (mm-30) cc_final: 0.8815 (mm-30) REVERT: z 507 TRP cc_start: 0.7929 (m100) cc_final: 0.7603 (m100) REVERT: z 514 ARG cc_start: 0.9374 (ttt180) cc_final: 0.8799 (ptm-80) REVERT: z 515 ASN cc_start: 0.9345 (m-40) cc_final: 0.8936 (m-40) REVERT: z 526 ASN cc_start: 0.9189 (m110) cc_final: 0.8917 (m110) REVERT: z 530 CYS cc_start: 0.8400 (t) cc_final: 0.7793 (t) REVERT: P 169 PHE cc_start: 0.6545 (m-10) cc_final: 0.6124 (m-80) REVERT: P 218 GLU cc_start: 0.5368 (mt-10) cc_final: 0.5102 (pp20) REVERT: P 219 ASP cc_start: 0.6634 (m-30) cc_final: 0.6390 (m-30) outliers start: 2 outliers final: 0 residues processed: 2177 average time/residue: 0.6728 time to fit residues: 2445.5039 Evaluate side-chains 1990 residues out of total 7249 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1990 time to evaluate : 5.544 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 849 random chunks: chunk 500 optimal weight: 20.0000 chunk 806 optimal weight: 0.0980 chunk 492 optimal weight: 9.9990 chunk 382 optimal weight: 9.9990 chunk 560 optimal weight: 7.9990 chunk 845 optimal weight: 6.9990 chunk 778 optimal weight: 3.9990 chunk 673 optimal weight: 7.9990 chunk 69 optimal weight: 10.0000 chunk 520 optimal weight: 8.9990 chunk 412 optimal weight: 6.9990 overall best weight: 5.2188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 89 GLN ** A 499 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 194 GLN ** D 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 499 GLN ** E 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 536 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 188 GLN ** G 443 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 491 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 157 ASN ** Q 188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 235 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 392 ASN ** Z 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 390 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 430 ASN Z 461 ASN ** a 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 430 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 62 HIS d 238 GLN ** d 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 337 GLN e 367 GLN e 424 HIS ** e 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 543 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 24 ASN ** h 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 456 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 154 ASN ** q 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 393 ASN z 221 HIS ** z 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 329 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7091 moved from start: 0.7017 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.091 66347 Z= 0.356 Angle : 0.769 13.482 89493 Z= 0.420 Chirality : 0.047 0.220 10696 Planarity : 0.005 0.177 11542 Dihedral : 4.889 28.120 9070 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 25.67 Ramachandran Plot: Outliers : 0.11 % Allowed : 5.27 % Favored : 94.63 % Rotamer: Outliers : 0.03 % Allowed : 0.41 % Favored : 99.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.01 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.29 (0.09), residues: 8544 helix: 0.63 (0.07), residues: 4378 sheet: -0.38 (0.18), residues: 825 loop : -1.19 (0.10), residues: 3341 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.003 TRP h 497 HIS 0.011 0.002 HIS H 123 PHE 0.029 0.003 PHE b 298 TYR 0.051 0.002 TYR A 432 ARG 0.028 0.001 ARG d 470 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17088 Ramachandran restraints generated. 8544 Oldfield, 0 Emsley, 8544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2194 residues out of total 7249 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2192 time to evaluate : 5.620 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 ASP cc_start: 0.9306 (p0) cc_final: 0.9008 (p0) REVERT: A 24 ASP cc_start: 0.9132 (m-30) cc_final: 0.8797 (m-30) REVERT: A 27 ASN cc_start: 0.8872 (m110) cc_final: 0.8618 (m110) REVERT: A 28 GLN cc_start: 0.8965 (mt0) cc_final: 0.8386 (mm-40) REVERT: A 30 VAL cc_start: 0.9160 (t) cc_final: 0.8703 (t) REVERT: A 34 MET cc_start: 0.8920 (mtp) cc_final: 0.8251 (mtp) REVERT: A 41 LYS cc_start: 0.9660 (mtpt) cc_final: 0.9246 (mtmm) REVERT: A 52 MET cc_start: 0.7943 (ttm) cc_final: 0.7381 (ttm) REVERT: A 53 LEU cc_start: 0.8211 (mp) cc_final: 0.7860 (mp) REVERT: A 83 LEU cc_start: 0.9625 (mt) cc_final: 0.9395 (mt) REVERT: A 86 LEU cc_start: 0.9124 (tp) cc_final: 0.8655 (tp) REVERT: A 90 GLN cc_start: 0.8900 (mm110) cc_final: 0.8398 (mm110) REVERT: A 107 GLU cc_start: 0.8483 (tp30) cc_final: 0.7383 (tp30) REVERT: A 111 ARG cc_start: 0.8517 (mtt-85) cc_final: 0.7796 (mmt90) REVERT: A 117 LYS cc_start: 0.9276 (mtmt) cc_final: 0.8975 (mtmm) REVERT: A 121 HIS cc_start: 0.9009 (t-90) cc_final: 0.8522 (t-90) REVERT: A 131 VAL cc_start: 0.9329 (t) cc_final: 0.9069 (t) REVERT: A 134 ARG cc_start: 0.9326 (ptt-90) cc_final: 0.8884 (ptp90) REVERT: A 149 ASP cc_start: 0.7425 (t70) cc_final: 0.7103 (t0) REVERT: A 164 MET cc_start: 0.7682 (mtt) cc_final: 0.7326 (mtt) REVERT: A 175 PHE cc_start: 0.9201 (t80) cc_final: 0.8928 (t80) REVERT: A 176 PHE cc_start: 0.9263 (m-80) cc_final: 0.8827 (m-80) REVERT: A 182 ASP cc_start: 0.9298 (t0) cc_final: 0.8922 (m-30) REVERT: A 198 TYR cc_start: 0.8200 (m-80) cc_final: 0.7801 (m-80) REVERT: A 256 MET cc_start: 0.6005 (tmm) cc_final: 0.5540 (mmt) REVERT: A 359 ASP cc_start: 0.8834 (m-30) cc_final: 0.8396 (t0) REVERT: A 403 HIS cc_start: 0.8742 (m90) cc_final: 0.8252 (m90) REVERT: A 404 ASP cc_start: 0.9462 (m-30) cc_final: 0.9260 (m-30) REVERT: A 415 SER cc_start: 0.9038 (m) cc_final: 0.8587 (p) REVERT: A 445 GLN cc_start: 0.8876 (tt0) cc_final: 0.8282 (tt0) REVERT: A 450 GLU cc_start: 0.8514 (mm-30) cc_final: 0.8196 (mm-30) REVERT: A 458 ILE cc_start: 0.9477 (mm) cc_final: 0.9155 (mm) REVERT: A 461 THR cc_start: 0.8864 (m) cc_final: 0.8251 (p) REVERT: A 468 LYS cc_start: 0.9157 (mmtt) cc_final: 0.8727 (mptt) REVERT: A 472 GLU cc_start: 0.9183 (mm-30) cc_final: 0.8429 (mm-30) REVERT: A 473 LEU cc_start: 0.9598 (mm) cc_final: 0.9324 (mm) REVERT: A 476 LYS cc_start: 0.9279 (mttt) cc_final: 0.8834 (mttt) REVERT: A 481 HIS cc_start: 0.9101 (m-70) cc_final: 0.8751 (m-70) REVERT: A 506 ARG cc_start: 0.9119 (mtm180) cc_final: 0.8631 (mtm180) REVERT: A 529 LYS cc_start: 0.9250 (pttm) cc_final: 0.8934 (pttp) REVERT: A 532 LEU cc_start: 0.9402 (tp) cc_final: 0.9153 (tp) REVERT: A 533 GLU cc_start: 0.9264 (tp30) cc_final: 0.8709 (tp30) REVERT: A 544 MET cc_start: 0.8762 (mtt) cc_final: 0.8449 (tpt) REVERT: B 23 PHE cc_start: 0.8836 (m-80) cc_final: 0.8311 (m-80) REVERT: B 40 LYS cc_start: 0.8779 (mmmt) cc_final: 0.8199 (mtpp) REVERT: B 42 MET cc_start: 0.7615 (mmm) cc_final: 0.6575 (mmm) REVERT: B 66 SER cc_start: 0.9262 (m) cc_final: 0.9008 (p) REVERT: B 97 VAL cc_start: 0.9259 (t) cc_final: 0.9043 (t) REVERT: B 98 LEU cc_start: 0.9342 (tp) cc_final: 0.9133 (tp) REVERT: B 101 GLU cc_start: 0.9040 (mm-30) cc_final: 0.8444 (mm-30) REVERT: B 116 HIS cc_start: 0.8131 (m-70) cc_final: 0.7377 (m-70) REVERT: B 132 LEU cc_start: 0.9534 (mt) cc_final: 0.9211 (mm) REVERT: B 148 MET cc_start: 0.7103 (ptt) cc_final: 0.6785 (ptt) REVERT: B 155 HIS cc_start: 0.8319 (m90) cc_final: 0.7823 (t70) REVERT: B 212 PHE cc_start: 0.8738 (t80) cc_final: 0.8412 (t80) REVERT: B 214 LEU cc_start: 0.9068 (pp) cc_final: 0.8493 (pp) REVERT: B 347 MET cc_start: 0.7870 (mmm) cc_final: 0.7606 (mmm) REVERT: B 353 PHE cc_start: 0.7478 (m-80) cc_final: 0.6666 (m-80) REVERT: B 354 LEU cc_start: 0.8441 (tp) cc_final: 0.8192 (tp) REVERT: B 402 LEU cc_start: 0.8601 (pt) cc_final: 0.8360 (pp) REVERT: B 409 MET cc_start: 0.8914 (mmp) cc_final: 0.8597 (mmp) REVERT: B 431 GLU cc_start: 0.9209 (pt0) cc_final: 0.8791 (pp20) REVERT: B 435 ARG cc_start: 0.9179 (ttm110) cc_final: 0.8947 (ttm110) REVERT: B 439 GLN cc_start: 0.9184 (mm-40) cc_final: 0.8963 (mm110) REVERT: B 482 MET cc_start: 0.8512 (mmp) cc_final: 0.7950 (mmp) REVERT: B 492 LYS cc_start: 0.9332 (tttt) cc_final: 0.8742 (mppt) REVERT: B 494 LYS cc_start: 0.9453 (mmpt) cc_final: 0.9188 (mmtm) REVERT: B 495 ARG cc_start: 0.9214 (ttt180) cc_final: 0.8286 (tpp80) REVERT: B 499 SER cc_start: 0.9498 (t) cc_final: 0.9205 (p) REVERT: D 19 GLU cc_start: 0.8810 (mp0) cc_final: 0.8557 (mp0) REVERT: D 42 LYS cc_start: 0.8563 (mmtt) cc_final: 0.8009 (mmtt) REVERT: D 44 MET cc_start: 0.8400 (mmp) cc_final: 0.7812 (mmp) REVERT: D 47 MET cc_start: 0.8128 (tpt) cc_final: 0.5565 (tpt) REVERT: D 48 ILE cc_start: 0.8862 (mp) cc_final: 0.8194 (mp) REVERT: D 59 ASN cc_start: 0.8447 (p0) cc_final: 0.7140 (m-40) REVERT: D 77 MET cc_start: 0.9186 (mmp) cc_final: 0.8739 (mmp) REVERT: D 80 GLU cc_start: 0.9136 (mt-10) cc_final: 0.8759 (mt-10) REVERT: D 85 GLN cc_start: 0.8621 (tp40) cc_final: 0.8146 (tp40) REVERT: D 86 ASP cc_start: 0.8570 (m-30) cc_final: 0.8329 (m-30) REVERT: D 91 ASP cc_start: 0.7629 (t0) cc_final: 0.7076 (t0) REVERT: D 99 LEU cc_start: 0.9334 (mt) cc_final: 0.9040 (mt) REVERT: D 108 GLU cc_start: 0.9238 (tt0) cc_final: 0.8967 (tt0) REVERT: D 110 LEU cc_start: 0.9741 (mt) cc_final: 0.9428 (pp) REVERT: D 112 ASN cc_start: 0.8863 (m-40) cc_final: 0.8546 (m-40) REVERT: D 113 LYS cc_start: 0.9327 (mttt) cc_final: 0.9091 (mttt) REVERT: D 129 LYS cc_start: 0.9315 (mtmm) cc_final: 0.9004 (mttt) REVERT: D 137 GLU cc_start: 0.9469 (tm-30) cc_final: 0.8875 (tm-30) REVERT: D 138 MET cc_start: 0.9137 (mmp) cc_final: 0.8628 (mmm) REVERT: D 169 PHE cc_start: 0.8825 (m-80) cc_final: 0.8581 (m-80) REVERT: D 383 ASN cc_start: 0.7383 (t0) cc_final: 0.7144 (t0) REVERT: D 395 HIS cc_start: 0.9341 (t70) cc_final: 0.9124 (t70) REVERT: D 424 ARG cc_start: 0.9447 (tpm170) cc_final: 0.9218 (tpm170) REVERT: D 427 LYS cc_start: 0.9254 (tttt) cc_final: 0.8919 (mttp) REVERT: D 428 GLU cc_start: 0.9253 (tm-30) cc_final: 0.9013 (tm-30) REVERT: D 441 GLN cc_start: 0.9261 (tp40) cc_final: 0.8533 (tp40) REVERT: D 442 GLU cc_start: 0.9258 (mm-30) cc_final: 0.8357 (mm-30) REVERT: D 447 LEU cc_start: 0.9216 (mt) cc_final: 0.8899 (mt) REVERT: D 456 GLU cc_start: 0.8958 (tp30) cc_final: 0.8355 (tp30) REVERT: D 464 LYS cc_start: 0.9106 (pttp) cc_final: 0.8690 (pttp) REVERT: D 510 LEU cc_start: 0.9416 (mm) cc_final: 0.9174 (mp) REVERT: D 513 GLU cc_start: 0.9058 (tm-30) cc_final: 0.8463 (tp30) REVERT: D 516 LYS cc_start: 0.9122 (mtmt) cc_final: 0.8736 (mtpt) REVERT: D 519 LEU cc_start: 0.9288 (mt) cc_final: 0.8877 (mt) REVERT: D 520 ARG cc_start: 0.8234 (mtp85) cc_final: 0.7111 (mtp85) REVERT: D 521 ILE cc_start: 0.8832 (mt) cc_final: 0.8609 (tp) REVERT: D 522 ASP cc_start: 0.8528 (t70) cc_final: 0.7472 (p0) REVERT: E 70 LEU cc_start: 0.8954 (mp) cc_final: 0.8620 (mp) REVERT: E 93 GLN cc_start: 0.9206 (tp-100) cc_final: 0.8715 (tp40) REVERT: E 125 LEU cc_start: 0.9214 (tp) cc_final: 0.9004 (tp) REVERT: E 135 GLU cc_start: 0.9280 (mt-10) cc_final: 0.8886 (mt-10) REVERT: E 137 ILE cc_start: 0.9459 (tp) cc_final: 0.9143 (pt) REVERT: E 142 HIS cc_start: 0.8735 (t-90) cc_final: 0.8159 (t-90) REVERT: E 145 LYS cc_start: 0.9552 (mmtt) cc_final: 0.9247 (mmtt) REVERT: E 152 GLU cc_start: 0.9171 (tm-30) cc_final: 0.8761 (tm-30) REVERT: E 162 GLU cc_start: 0.9137 (tt0) cc_final: 0.8711 (tm-30) REVERT: E 163 GLU cc_start: 0.9068 (mt-10) cc_final: 0.8833 (mt-10) REVERT: E 176 PHE cc_start: 0.8728 (t80) cc_final: 0.8517 (t80) REVERT: E 203 MET cc_start: 0.9238 (tpp) cc_final: 0.8994 (tpp) REVERT: E 431 ARG cc_start: 0.9294 (ptm-80) cc_final: 0.8943 (ptm-80) REVERT: E 435 LYS cc_start: 0.8296 (ptpp) cc_final: 0.7851 (ptpp) REVERT: E 450 MET cc_start: 0.9218 (ptp) cc_final: 0.8920 (ptp) REVERT: E 461 GLN cc_start: 0.9258 (mm110) cc_final: 0.8891 (mp10) REVERT: E 462 ARG cc_start: 0.8539 (mtt180) cc_final: 0.8173 (mmm160) REVERT: E 481 MET cc_start: 0.8733 (mtp) cc_final: 0.8281 (mtp) REVERT: E 485 GLU cc_start: 0.8682 (tt0) cc_final: 0.7940 (tt0) REVERT: E 486 ASN cc_start: 0.8666 (t0) cc_final: 0.8364 (t0) REVERT: E 489 LEU cc_start: 0.9517 (mm) cc_final: 0.9179 (mt) REVERT: E 490 ASP cc_start: 0.8937 (t0) cc_final: 0.8669 (t0) REVERT: E 492 ILE cc_start: 0.9075 (tt) cc_final: 0.8725 (tt) REVERT: E 495 LEU cc_start: 0.9288 (tp) cc_final: 0.8912 (pp) REVERT: E 501 LYS cc_start: 0.9419 (mppt) cc_final: 0.9002 (ptpp) REVERT: E 502 GLN cc_start: 0.9123 (mm-40) cc_final: 0.8623 (mm-40) REVERT: E 515 LEU cc_start: 0.9040 (tp) cc_final: 0.8769 (tt) REVERT: E 520 ASN cc_start: 0.7564 (p0) cc_final: 0.6804 (p0) REVERT: E 521 ASP cc_start: 0.8616 (t0) cc_final: 0.8150 (t0) REVERT: E 522 MET cc_start: 0.8485 (mmt) cc_final: 0.7950 (mmt) REVERT: E 524 GLU cc_start: 0.8959 (pp20) cc_final: 0.8692 (pp20) REVERT: E 526 PHE cc_start: 0.9028 (m-80) cc_final: 0.8488 (m-80) REVERT: E 535 LYS cc_start: 0.9299 (tttt) cc_final: 0.8789 (mtmm) REVERT: E 537 GLN cc_start: 0.8920 (mt0) cc_final: 0.8552 (tm-30) REVERT: E 538 ILE cc_start: 0.9576 (mm) cc_final: 0.9297 (tp) REVERT: E 543 GLN cc_start: 0.9274 (pp30) cc_final: 0.8864 (pp30) REVERT: E 548 ILE cc_start: 0.9330 (mt) cc_final: 0.9070 (tp) REVERT: E 550 LYS cc_start: 0.8881 (pttt) cc_final: 0.8319 (pttt) REVERT: E 552 ASP cc_start: 0.7968 (m-30) cc_final: 0.7171 (m-30) REVERT: E 554 VAL cc_start: 0.9081 (t) cc_final: 0.8762 (p) REVERT: G 38 CYS cc_start: 0.9050 (m) cc_final: 0.8736 (m) REVERT: G 42 LYS cc_start: 0.8883 (mmmt) cc_final: 0.8632 (mmmt) REVERT: G 44 MET cc_start: 0.8266 (mmm) cc_final: 0.7859 (mmp) REVERT: G 57 LEU cc_start: 0.8524 (mt) cc_final: 0.8231 (mm) REVERT: G 98 ILE cc_start: 0.9482 (pt) cc_final: 0.9061 (pt) REVERT: G 102 GLU cc_start: 0.9170 (mm-30) cc_final: 0.8383 (mm-30) REVERT: G 107 CYS cc_start: 0.9075 (p) cc_final: 0.8749 (p) REVERT: G 112 ILE cc_start: 0.9089 (tp) cc_final: 0.8219 (tp) REVERT: G 113 GLU cc_start: 0.8969 (mm-30) cc_final: 0.8751 (mm-30) REVERT: G 114 LYS cc_start: 0.9408 (mmtp) cc_final: 0.8899 (mmtp) REVERT: G 117 HIS cc_start: 0.8666 (t-90) cc_final: 0.8243 (t-90) REVERT: G 122 ILE cc_start: 0.8896 (pt) cc_final: 0.8157 (tp) REVERT: G 125 LEU cc_start: 0.8808 (mt) cc_final: 0.8504 (mt) REVERT: G 134 GLU cc_start: 0.9120 (mt-10) cc_final: 0.8736 (mt-10) REVERT: G 137 LYS cc_start: 0.9387 (tptp) cc_final: 0.9051 (tptp) REVERT: G 151 MET cc_start: 0.8906 (mmp) cc_final: 0.8236 (mmp) REVERT: G 172 CYS cc_start: 0.9526 (m) cc_final: 0.9318 (m) REVERT: G 177 ASP cc_start: 0.9069 (m-30) cc_final: 0.8839 (m-30) REVERT: G 400 MET cc_start: 0.9073 (mtm) cc_final: 0.8675 (tpt) REVERT: G 421 MET cc_start: 0.9450 (tpt) cc_final: 0.8100 (tpt) REVERT: G 425 VAL cc_start: 0.9401 (t) cc_final: 0.9049 (t) REVERT: G 426 LYS cc_start: 0.9148 (tppt) cc_final: 0.8439 (tptp) REVERT: G 439 GLN cc_start: 0.9352 (pt0) cc_final: 0.8771 (pp30) REVERT: G 447 ASP cc_start: 0.8965 (t70) cc_final: 0.7926 (t70) REVERT: G 449 MET cc_start: 0.9107 (mmp) cc_final: 0.8904 (mmm) REVERT: G 450 GLU cc_start: 0.8504 (mt-10) cc_final: 0.8123 (mt-10) REVERT: G 454 ARG cc_start: 0.9212 (ttm110) cc_final: 0.8896 (ttm110) REVERT: G 458 GLN cc_start: 0.9396 (tp-100) cc_final: 0.9195 (tp-100) REVERT: G 459 ASN cc_start: 0.9226 (m-40) cc_final: 0.8860 (m-40) REVERT: G 472 ARG cc_start: 0.9061 (tpt170) cc_final: 0.8384 (tpt170) REVERT: G 475 HIS cc_start: 0.8479 (m90) cc_final: 0.7990 (m90) REVERT: G 480 PHE cc_start: 0.8591 (m-10) cc_final: 0.8254 (m-80) REVERT: G 494 MET cc_start: 0.8336 (mmp) cc_final: 0.7634 (mmp) REVERT: G 511 LYS cc_start: 0.9509 (pttp) cc_final: 0.9176 (ptmm) REVERT: G 515 GLU cc_start: 0.8844 (mt-10) cc_final: 0.8496 (mt-10) REVERT: G 516 SER cc_start: 0.9142 (t) cc_final: 0.8894 (p) REVERT: G 521 LEU cc_start: 0.9356 (mt) cc_final: 0.9096 (mt) REVERT: G 526 ILE cc_start: 0.8762 (mp) cc_final: 0.8346 (mp) REVERT: H 23 LYS cc_start: 0.8387 (ptmt) cc_final: 0.7731 (tttt) REVERT: H 49 SER cc_start: 0.8222 (m) cc_final: 0.7795 (t) REVERT: H 107 GLU cc_start: 0.8849 (tp30) cc_final: 0.7874 (tp30) REVERT: H 108 LEU cc_start: 0.9473 (mt) cc_final: 0.9194 (mt) REVERT: H 109 MET cc_start: 0.9269 (mmm) cc_final: 0.9011 (mmm) REVERT: H 110 LYS cc_start: 0.9052 (mtpp) cc_final: 0.8465 (mtpp) REVERT: H 113 LYS cc_start: 0.9177 (tttt) cc_final: 0.8619 (ttpp) REVERT: H 126 MET cc_start: 0.8790 (mtm) cc_final: 0.8584 (ptt) REVERT: H 127 LYS cc_start: 0.8830 (mttp) cc_final: 0.8312 (ptpp) REVERT: H 131 LYS cc_start: 0.9339 (tttp) cc_final: 0.9082 (tptt) REVERT: H 138 GLU cc_start: 0.9251 (pt0) cc_final: 0.8875 (pp20) REVERT: H 355 MET cc_start: 0.8336 (tpt) cc_final: 0.8087 (ppp) REVERT: H 406 ASN cc_start: 0.8492 (m-40) cc_final: 0.6922 (p0) REVERT: H 409 ILE cc_start: 0.8596 (pt) cc_final: 0.8019 (mp) REVERT: H 418 MET cc_start: 0.8948 (ppp) cc_final: 0.8498 (ppp) REVERT: H 422 LYS cc_start: 0.9465 (tptm) cc_final: 0.9100 (tttt) REVERT: H 424 LEU cc_start: 0.9557 (mt) cc_final: 0.9322 (mt) REVERT: H 425 ARG cc_start: 0.9199 (mtt-85) cc_final: 0.8748 (mtt-85) REVERT: H 437 MET cc_start: 0.8622 (ttt) cc_final: 0.8365 (tmm) REVERT: H 446 LEU cc_start: 0.9448 (mt) cc_final: 0.9132 (mt) REVERT: H 452 GLN cc_start: 0.9091 (mt0) cc_final: 0.8591 (mm-40) REVERT: H 455 GLU cc_start: 0.9145 (mt-10) cc_final: 0.8702 (mt-10) REVERT: H 460 ASP cc_start: 0.8590 (t70) cc_final: 0.7986 (t0) REVERT: H 463 GLU cc_start: 0.9124 (tt0) cc_final: 0.7822 (tt0) REVERT: H 464 ILE cc_start: 0.9317 (mm) cc_final: 0.8990 (mm) REVERT: H 465 LEU cc_start: 0.9402 (mt) cc_final: 0.9158 (mt) REVERT: H 467 LYS cc_start: 0.9058 (mttt) cc_final: 0.8485 (mttt) REVERT: H 476 GLU cc_start: 0.7168 (mm-30) cc_final: 0.6460 (tp30) REVERT: H 498 GLU cc_start: 0.8736 (mm-30) cc_final: 0.8483 (mm-30) REVERT: H 503 LYS cc_start: 0.9596 (mmtt) cc_final: 0.9383 (mmmm) REVERT: H 504 ILE cc_start: 0.9184 (mt) cc_final: 0.8796 (mm) REVERT: H 508 ASN cc_start: 0.9175 (m110) cc_final: 0.8848 (m110) REVERT: H 515 ASN cc_start: 0.8686 (m-40) cc_final: 0.8441 (t0) REVERT: Q 14 PHE cc_start: 0.7723 (m-80) cc_final: 0.7381 (m-80) REVERT: Q 30 LYS cc_start: 0.9292 (tttt) cc_final: 0.8879 (ptmm) REVERT: Q 37 GLU cc_start: 0.8455 (mt-10) cc_final: 0.8193 (mt-10) REVERT: Q 42 CYS cc_start: 0.8474 (p) cc_final: 0.7594 (p) REVERT: Q 49 CYS cc_start: 0.8782 (m) cc_final: 0.8238 (m) REVERT: Q 66 ASN cc_start: 0.8974 (m-40) cc_final: 0.8665 (m-40) REVERT: Q 71 MET cc_start: 0.9296 (ppp) cc_final: 0.9031 (ppp) REVERT: Q 72 LEU cc_start: 0.9474 (mt) cc_final: 0.9136 (mt) REVERT: Q 74 GLU cc_start: 0.8971 (mt-10) cc_final: 0.8363 (mt-10) REVERT: Q 77 ILE cc_start: 0.8217 (mt) cc_final: 0.7842 (mt) REVERT: Q 83 LYS cc_start: 0.9257 (mttm) cc_final: 0.8743 (mmtm) REVERT: Q 87 MET cc_start: 0.9202 (mmp) cc_final: 0.8982 (mmm) REVERT: Q 90 GLU cc_start: 0.8947 (tm-30) cc_final: 0.8555 (tm-30) REVERT: Q 92 GLN cc_start: 0.9120 (mm110) cc_final: 0.8412 (mm110) REVERT: Q 93 LYS cc_start: 0.9231 (tptt) cc_final: 0.8974 (tmtt) REVERT: Q 95 ASP cc_start: 0.9163 (t0) cc_final: 0.8159 (t0) REVERT: Q 96 MET cc_start: 0.8510 (mmp) cc_final: 0.7805 (mmm) REVERT: Q 104 MET cc_start: 0.9182 (mmm) cc_final: 0.8870 (mmp) REVERT: Q 117 LEU cc_start: 0.9611 (mt) cc_final: 0.9177 (mt) REVERT: Q 120 MET cc_start: 0.9131 (mtm) cc_final: 0.8810 (tpp) REVERT: Q 126 GLU cc_start: 0.9078 (pt0) cc_final: 0.8771 (pp20) REVERT: Q 127 ILE cc_start: 0.9344 (mt) cc_final: 0.8691 (tp) REVERT: Q 129 GLN cc_start: 0.9117 (tt0) cc_final: 0.8816 (tt0) REVERT: Q 131 TYR cc_start: 0.8936 (m-10) cc_final: 0.8396 (m-10) REVERT: Q 136 LYS cc_start: 0.9570 (mmmm) cc_final: 0.9103 (mmtt) REVERT: Q 139 LEU cc_start: 0.9538 (tt) cc_final: 0.9094 (pp) REVERT: Q 159 LEU cc_start: 0.9168 (mt) cc_final: 0.8868 (mt) REVERT: Q 162 MET cc_start: 0.8909 (tpt) cc_final: 0.8640 (tpt) REVERT: Q 164 LYS cc_start: 0.9366 (tttt) cc_final: 0.8814 (mtmm) REVERT: Q 166 VAL cc_start: 0.9515 (p) cc_final: 0.9263 (m) REVERT: Q 171 LYS cc_start: 0.8970 (mmmt) cc_final: 0.8301 (mtmm) REVERT: Q 180 GLU cc_start: 0.8575 (tm-30) cc_final: 0.8280 (tm-30) REVERT: Q 184 GLU cc_start: 0.8807 (mp0) cc_final: 0.8473 (mp0) REVERT: Q 188 HIS cc_start: 0.9411 (m-70) cc_final: 0.9105 (m-70) REVERT: Q 190 LEU cc_start: 0.9180 (mt) cc_final: 0.8820 (pp) REVERT: Q 205 ASP cc_start: 0.9323 (m-30) cc_final: 0.8919 (t0) REVERT: Q 228 PHE cc_start: 0.7545 (p90) cc_final: 0.6935 (p90) REVERT: Q 250 PHE cc_start: 0.8963 (m-80) cc_final: 0.8700 (m-80) REVERT: Q 327 PHE cc_start: 0.9055 (m-80) cc_final: 0.8659 (m-80) REVERT: Q 366 ASP cc_start: 0.8825 (m-30) cc_final: 0.8329 (m-30) REVERT: Q 371 PHE cc_start: 0.8118 (m-80) cc_final: 0.7675 (m-80) REVERT: Q 395 ASP cc_start: 0.8925 (m-30) cc_final: 0.8719 (m-30) REVERT: Q 402 ASP cc_start: 0.9390 (t70) cc_final: 0.9178 (t70) REVERT: Q 409 LYS cc_start: 0.9258 (ptpp) cc_final: 0.8973 (ptpp) REVERT: Q 426 THR cc_start: 0.9469 (p) cc_final: 0.9109 (p) REVERT: Q 427 GLU cc_start: 0.8949 (mp0) cc_final: 0.8612 (mp0) REVERT: Q 430 LEU cc_start: 0.9182 (mt) cc_final: 0.8916 (mt) REVERT: Q 457 GLU cc_start: 0.9126 (tm-30) cc_final: 0.8707 (tm-30) REVERT: Q 465 GLU cc_start: 0.9042 (tt0) cc_final: 0.8794 (tt0) REVERT: Q 469 LEU cc_start: 0.8840 (mm) cc_final: 0.8629 (mm) REVERT: Q 475 LEU cc_start: 0.9308 (mp) cc_final: 0.8924 (mm) REVERT: Q 477 ASN cc_start: 0.9176 (m-40) cc_final: 0.8731 (m-40) REVERT: Q 515 GLU cc_start: 0.8694 (mp0) cc_final: 0.8331 (pm20) REVERT: Q 525 LYS cc_start: 0.9135 (mtpt) cc_final: 0.8704 (mtpt) REVERT: Q 526 PHE cc_start: 0.8785 (t80) cc_final: 0.8459 (t80) REVERT: Q 530 VAL cc_start: 0.9280 (t) cc_final: 0.8828 (m) REVERT: Q 533 GLU cc_start: 0.9111 (mm-30) cc_final: 0.8852 (tm-30) REVERT: Z 20 LYS cc_start: 0.8896 (tppt) cc_final: 0.8645 (tppt) REVERT: Z 30 GLN cc_start: 0.8936 (tt0) cc_final: 0.8306 (tp40) REVERT: Z 34 GLU cc_start: 0.9345 (tt0) cc_final: 0.8792 (pt0) REVERT: Z 55 LEU cc_start: 0.8881 (mt) cc_final: 0.8673 (mt) REVERT: Z 96 CYS cc_start: 0.9099 (m) cc_final: 0.8880 (m) REVERT: Z 100 GLU cc_start: 0.8239 (tp30) cc_final: 0.7461 (tp30) REVERT: Z 104 GLN cc_start: 0.9083 (mm-40) cc_final: 0.8468 (mm110) REVERT: Z 106 HIS cc_start: 0.9142 (t-90) cc_final: 0.8892 (t-90) REVERT: Z 107 ARG cc_start: 0.8873 (ttp80) cc_final: 0.8430 (ttp80) REVERT: Z 113 VAL cc_start: 0.8505 (t) cc_final: 0.8223 (p) REVERT: Z 114 HIS cc_start: 0.8606 (t-90) cc_final: 0.8208 (t-90) REVERT: Z 124 ILE cc_start: 0.9647 (mt) cc_final: 0.9235 (tp) REVERT: Z 127 LYS cc_start: 0.9367 (mttm) cc_final: 0.8824 (mtpp) REVERT: Z 128 GLU cc_start: 0.9230 (mm-30) cc_final: 0.8680 (mm-30) REVERT: Z 131 LYS cc_start: 0.9353 (mttt) cc_final: 0.8851 (mmtt) REVERT: Z 132 PHE cc_start: 0.9454 (t80) cc_final: 0.9034 (t80) REVERT: Z 135 GLU cc_start: 0.9115 (tm-30) cc_final: 0.8902 (tm-30) REVERT: Z 206 ASP cc_start: 0.8185 (m-30) cc_final: 0.7877 (m-30) REVERT: Z 211 LYS cc_start: 0.9155 (mptt) cc_final: 0.8087 (ptmt) REVERT: Z 224 MET cc_start: 0.8826 (ppp) cc_final: 0.8579 (ppp) REVERT: Z 295 ILE cc_start: 0.9275 (mt) cc_final: 0.9031 (mp) REVERT: Z 304 MET cc_start: 0.9630 (mpp) cc_final: 0.9367 (mpp) REVERT: Z 306 LEU cc_start: 0.9250 (mt) cc_final: 0.9024 (mt) REVERT: Z 309 PHE cc_start: 0.9191 (m-10) cc_final: 0.8967 (m-10) REVERT: Z 318 ARG cc_start: 0.8861 (ptt180) cc_final: 0.8197 (ptm160) REVERT: Z 325 MET cc_start: 0.8410 (mmp) cc_final: 0.7962 (mmp) REVERT: Z 326 GLU cc_start: 0.9320 (pt0) cc_final: 0.8958 (pp20) REVERT: Z 355 TYR cc_start: 0.7077 (t80) cc_final: 0.6725 (t80) REVERT: Z 400 ARG cc_start: 0.8724 (ttt180) cc_final: 0.8228 (ttt180) REVERT: Z 404 ASN cc_start: 0.8941 (m-40) cc_final: 0.8719 (m-40) REVERT: Z 406 LEU cc_start: 0.9542 (mt) cc_final: 0.9332 (mt) REVERT: Z 431 MET cc_start: 0.7941 (mmt) cc_final: 0.7499 (ptt) REVERT: Z 439 LYS cc_start: 0.9204 (mtpp) cc_final: 0.8760 (mmmm) REVERT: Z 449 GLU cc_start: 0.9227 (mm-30) cc_final: 0.8499 (tm-30) REVERT: Z 456 LYS cc_start: 0.9207 (mttt) cc_final: 0.8819 (mttt) REVERT: Z 460 LYS cc_start: 0.9475 (tttt) cc_final: 0.9205 (tttt) REVERT: Z 465 ASP cc_start: 0.8372 (t0) cc_final: 0.7869 (t0) REVERT: Z 469 VAL cc_start: 0.9554 (p) cc_final: 0.9251 (m) REVERT: Z 472 MET cc_start: 0.9275 (mtm) cc_final: 0.8996 (mtm) REVERT: Z 474 GLU cc_start: 0.8996 (mt-10) cc_final: 0.8489 (pp20) REVERT: Z 475 ASP cc_start: 0.8934 (m-30) cc_final: 0.8324 (t70) REVERT: Z 476 GLU cc_start: 0.9023 (tt0) cc_final: 0.8656 (mm-30) REVERT: Z 479 ASP cc_start: 0.9400 (m-30) cc_final: 0.8767 (m-30) REVERT: Z 511 ARG cc_start: 0.8600 (ttm-80) cc_final: 0.8258 (ttm-80) REVERT: Z 514 ARG cc_start: 0.9017 (ttp-170) cc_final: 0.8478 (tmm-80) REVERT: a 19 LYS cc_start: 0.8326 (tptp) cc_final: 0.7937 (ptpp) REVERT: a 30 VAL cc_start: 0.9101 (t) cc_final: 0.8776 (t) REVERT: a 34 MET cc_start: 0.8600 (mtp) cc_final: 0.8044 (mtp) REVERT: a 41 LYS cc_start: 0.9296 (pttt) cc_final: 0.8763 (ptpp) REVERT: a 50 ASP cc_start: 0.7184 (p0) cc_final: 0.5752 (p0) REVERT: a 52 MET cc_start: 0.8726 (ppp) cc_final: 0.8312 (ppp) REVERT: a 81 LYS cc_start: 0.9226 (mttt) cc_final: 0.8720 (mmtp) REVERT: a 83 LEU cc_start: 0.9361 (mt) cc_final: 0.9125 (mt) REVERT: a 90 GLN cc_start: 0.8628 (tp40) cc_final: 0.8402 (tp40) REVERT: a 107 GLU cc_start: 0.9052 (mp0) cc_final: 0.8562 (mp0) REVERT: a 108 LEU cc_start: 0.9456 (mt) cc_final: 0.9220 (mt) REVERT: a 121 HIS cc_start: 0.8924 (t-90) cc_final: 0.8671 (t-90) REVERT: a 156 LEU cc_start: 0.9391 (tp) cc_final: 0.9078 (tp) REVERT: a 341 MET cc_start: 0.3470 (mmp) cc_final: 0.2927 (mmp) REVERT: a 400 ARG cc_start: 0.9061 (ptt90) cc_final: 0.8734 (ttp80) REVERT: a 413 LEU cc_start: 0.9389 (mt) cc_final: 0.9116 (pp) REVERT: a 414 GLU cc_start: 0.8788 (tt0) cc_final: 0.8361 (tm-30) REVERT: a 429 LEU cc_start: 0.8919 (mt) cc_final: 0.8717 (mt) REVERT: a 431 ILE cc_start: 0.9371 (mm) cc_final: 0.9144 (mm) REVERT: a 460 LYS cc_start: 0.9483 (tttt) cc_final: 0.9092 (mtmt) REVERT: a 468 LYS cc_start: 0.8676 (mmtt) cc_final: 0.8415 (mptt) REVERT: a 469 ASP cc_start: 0.7849 (t0) cc_final: 0.7184 (t0) REVERT: a 472 GLU cc_start: 0.8867 (tt0) cc_final: 0.8085 (tt0) REVERT: a 476 LYS cc_start: 0.9148 (mttt) cc_final: 0.8554 (mttt) REVERT: a 477 LEU cc_start: 0.9245 (pp) cc_final: 0.8779 (pp) REVERT: a 478 ARG cc_start: 0.8909 (ttt-90) cc_final: 0.8174 (ttt-90) REVERT: a 481 HIS cc_start: 0.8907 (m-70) cc_final: 0.8371 (m-70) REVERT: a 486 MET cc_start: 0.9381 (tpp) cc_final: 0.8908 (tpp) REVERT: a 503 ASP cc_start: 0.8780 (t0) cc_final: 0.8363 (p0) REVERT: a 508 LYS cc_start: 0.9311 (mttt) cc_final: 0.8783 (mmtm) REVERT: a 533 GLU cc_start: 0.9205 (mm-30) cc_final: 0.8805 (mm-30) REVERT: a 539 LEU cc_start: 0.9295 (mt) cc_final: 0.9007 (mt) REVERT: a 540 ARG cc_start: 0.7862 (mtp85) cc_final: 0.7578 (mtp-110) REVERT: a 544 MET cc_start: 0.8436 (mmp) cc_final: 0.8009 (mmm) REVERT: b 42 MET cc_start: 0.7849 (mmm) cc_final: 0.7307 (mmm) REVERT: b 75 LYS cc_start: 0.9452 (mttt) cc_final: 0.9208 (mttm) REVERT: b 77 LEU cc_start: 0.9561 (tp) cc_final: 0.9330 (tp) REVERT: b 102 LEU cc_start: 0.9499 (mt) cc_final: 0.9240 (mt) REVERT: b 104 ARG cc_start: 0.9411 (mtt-85) cc_final: 0.8676 (mtt-85) REVERT: b 105 GLU cc_start: 0.8887 (mm-30) cc_final: 0.8620 (mm-30) REVERT: b 107 GLU cc_start: 0.9036 (tt0) cc_final: 0.8789 (tt0) REVERT: b 116 HIS cc_start: 0.8682 (t-90) cc_final: 0.8363 (t-90) REVERT: b 122 GLU cc_start: 0.9301 (mt-10) cc_final: 0.8922 (mt-10) REVERT: b 126 LEU cc_start: 0.9596 (mt) cc_final: 0.9393 (mt) REVERT: b 173 PHE cc_start: 0.7412 (m-10) cc_final: 0.7017 (m-10) REVERT: b 266 ARG cc_start: 0.7997 (mtt180) cc_final: 0.7583 (mtt180) REVERT: b 272 LYS cc_start: 0.8667 (tptm) cc_final: 0.8403 (tttm) REVERT: b 347 MET cc_start: 0.7833 (mmp) cc_final: 0.7413 (mmp) REVERT: b 408 GLU cc_start: 0.8982 (mp0) cc_final: 0.8391 (mp0) REVERT: b 410 VAL cc_start: 0.9133 (t) cc_final: 0.8927 (m) REVERT: b 411 MET cc_start: 0.9152 (mtp) cc_final: 0.8669 (mtp) REVERT: b 413 LYS cc_start: 0.9410 (pttt) cc_final: 0.9158 (pttp) REVERT: b 418 GLU cc_start: 0.9121 (tp30) cc_final: 0.8807 (tp30) REVERT: b 433 PHE cc_start: 0.9154 (t80) cc_final: 0.8781 (t80) REVERT: b 437 LEU cc_start: 0.9589 (mt) cc_final: 0.9243 (mt) REVERT: b 438 ARG cc_start: 0.9393 (mtm110) cc_final: 0.8864 (mtm110) REVERT: b 439 GLN cc_start: 0.8994 (mm-40) cc_final: 0.8448 (tp-100) REVERT: b 440 LEU cc_start: 0.9300 (mt) cc_final: 0.9043 (tp) REVERT: b 443 ILE cc_start: 0.9200 (mp) cc_final: 0.8635 (mp) REVERT: b 454 GLU cc_start: 0.8782 (tt0) cc_final: 0.8315 (tm-30) REVERT: b 455 LEU cc_start: 0.9397 (mt) cc_final: 0.8813 (mt) REVERT: b 460 ARG cc_start: 0.8982 (tmt-80) cc_final: 0.8772 (ttp80) REVERT: b 489 GLU cc_start: 0.9052 (mp0) cc_final: 0.8851 (mp0) REVERT: b 494 LYS cc_start: 0.9556 (mmtt) cc_final: 0.9212 (mmtt) REVERT: b 495 ARG cc_start: 0.8956 (ttt90) cc_final: 0.8527 (ttt90) REVERT: d 16 LYS cc_start: 0.7976 (pptt) cc_final: 0.7696 (pptt) REVERT: d 19 GLU cc_start: 0.9047 (mt-10) cc_final: 0.8486 (mt-10) REVERT: d 35 ILE cc_start: 0.9211 (mm) cc_final: 0.8566 (tp) REVERT: d 62 HIS cc_start: 0.9433 (t70) cc_final: 0.9073 (t-170) REVERT: d 63 THR cc_start: 0.9353 (m) cc_final: 0.8901 (m) REVERT: d 66 LYS cc_start: 0.9203 (pttm) cc_final: 0.8433 (pttm) REVERT: d 76 ARG cc_start: 0.9195 (mtt-85) cc_final: 0.8863 (mpt-90) REVERT: d 77 MET cc_start: 0.9174 (mpp) cc_final: 0.8746 (mpp) REVERT: d 80 GLU cc_start: 0.9081 (mt-10) cc_final: 0.8789 (mt-10) REVERT: d 85 GLN cc_start: 0.9363 (tp40) cc_final: 0.8484 (tp40) REVERT: d 91 ASP cc_start: 0.7752 (t0) cc_final: 0.7195 (t70) REVERT: d 99 LEU cc_start: 0.9152 (mt) cc_final: 0.8904 (mt) REVERT: d 108 GLU cc_start: 0.9186 (tt0) cc_final: 0.8467 (tm-30) REVERT: d 109 ARG cc_start: 0.9117 (mtm-85) cc_final: 0.8678 (mtm-85) REVERT: d 112 ASN cc_start: 0.8753 (m110) cc_final: 0.7825 (m110) REVERT: d 113 LYS cc_start: 0.9365 (mmtm) cc_final: 0.9035 (mmtt) REVERT: d 116 HIS cc_start: 0.8426 (t-90) cc_final: 0.7815 (t-90) REVERT: d 119 ILE cc_start: 0.9352 (mt) cc_final: 0.8787 (mt) REVERT: d 130 ARG cc_start: 0.8762 (mmt180) cc_final: 0.8480 (mmp80) REVERT: d 133 ASP cc_start: 0.9180 (m-30) cc_final: 0.8828 (m-30) REVERT: d 169 PHE cc_start: 0.9100 (m-80) cc_final: 0.8787 (t80) REVERT: d 182 SER cc_start: 0.8180 (t) cc_final: 0.7664 (p) REVERT: d 208 GLU cc_start: 0.8743 (tp30) cc_final: 0.8261 (pm20) REVERT: d 395 HIS cc_start: 0.9158 (t-90) cc_final: 0.8900 (t-90) REVERT: d 420 GLU cc_start: 0.9055 (tm-30) cc_final: 0.8265 (tm-30) REVERT: d 423 ARG cc_start: 0.9222 (tmm160) cc_final: 0.8730 (ttp80) REVERT: d 432 MET cc_start: 0.8068 (mmp) cc_final: 0.7649 (mmp) REVERT: d 436 GLN cc_start: 0.9296 (mp10) cc_final: 0.9073 (mp10) REVERT: d 443 PHE cc_start: 0.9083 (t80) cc_final: 0.8481 (t80) REVERT: d 447 LEU cc_start: 0.9106 (mt) cc_final: 0.8661 (mt) REVERT: d 456 GLU cc_start: 0.8944 (mt-10) cc_final: 0.8465 (mt-10) REVERT: d 516 LYS cc_start: 0.9179 (tttt) cc_final: 0.8599 (ttpp) REVERT: e 68 ARG cc_start: 0.8549 (mmp80) cc_final: 0.8102 (mmp80) REVERT: e 94 MET cc_start: 0.9253 (tmm) cc_final: 0.8760 (tmm) REVERT: e 103 LEU cc_start: 0.9487 (mt) cc_final: 0.9232 (mt) REVERT: e 129 LEU cc_start: 0.9251 (mt) cc_final: 0.9048 (mt) REVERT: e 137 ILE cc_start: 0.9385 (mt) cc_final: 0.9127 (pt) REVERT: e 144 ILE cc_start: 0.8898 (tt) cc_final: 0.8673 (tt) REVERT: e 151 ASP cc_start: 0.9142 (m-30) cc_final: 0.8432 (m-30) REVERT: e 152 GLU cc_start: 0.9187 (tp30) cc_final: 0.8717 (tm-30) REVERT: e 160 LYS cc_start: 0.9347 (tppt) cc_final: 0.9098 (tppt) REVERT: e 161 LEU cc_start: 0.9134 (tp) cc_final: 0.8909 (mt) REVERT: e 162 GLU cc_start: 0.9204 (tt0) cc_final: 0.8500 (tp30) REVERT: e 164 THR cc_start: 0.8355 (p) cc_final: 0.8053 (p) REVERT: e 179 PHE cc_start: 0.9316 (m-80) cc_final: 0.9057 (m-80) REVERT: e 198 ASP cc_start: 0.8825 (t70) cc_final: 0.8508 (p0) REVERT: e 199 ARG cc_start: 0.8625 (ttm-80) cc_final: 0.7780 (ttm-80) REVERT: e 200 PHE cc_start: 0.9331 (m-80) cc_final: 0.8494 (m-80) REVERT: e 203 MET cc_start: 0.9285 (ptp) cc_final: 0.8798 (ptm) REVERT: e 438 ARG cc_start: 0.8641 (mtm180) cc_final: 0.8342 (mtm-85) REVERT: e 441 TYR cc_start: 0.8090 (m-80) cc_final: 0.7604 (m-80) REVERT: e 450 MET cc_start: 0.9132 (mtm) cc_final: 0.8297 (mtm) REVERT: e 457 GLU cc_start: 0.8920 (mm-30) cc_final: 0.8511 (mt-10) REVERT: e 465 ASP cc_start: 0.8836 (m-30) cc_final: 0.8509 (m-30) REVERT: e 469 PHE cc_start: 0.9173 (m-80) cc_final: 0.8523 (m-80) REVERT: e 470 ARG cc_start: 0.9171 (ptp-110) cc_final: 0.8882 (ttp80) REVERT: e 472 PHE cc_start: 0.8996 (t80) cc_final: 0.8669 (t80) REVERT: e 476 LEU cc_start: 0.9302 (mt) cc_final: 0.8988 (mt) REVERT: e 481 MET cc_start: 0.9291 (ttt) cc_final: 0.8608 (ttt) REVERT: e 485 GLU cc_start: 0.8910 (tt0) cc_final: 0.8258 (mt-10) REVERT: e 512 VAL cc_start: 0.8841 (t) cc_final: 0.8543 (p) REVERT: e 522 MET cc_start: 0.9156 (mtm) cc_final: 0.8764 (ptp) REVERT: e 531 PHE cc_start: 0.8967 (t80) cc_final: 0.8585 (t80) REVERT: e 537 GLN cc_start: 0.9480 (tt0) cc_final: 0.8930 (mt0) REVERT: e 547 MET cc_start: 0.8993 (mmp) cc_final: 0.8535 (mmm) REVERT: e 550 LYS cc_start: 0.9245 (pttp) cc_final: 0.8927 (pttp) REVERT: g 19 GLN cc_start: 0.8861 (mp10) cc_final: 0.8553 (mp10) REVERT: g 42 LYS cc_start: 0.9187 (mmmt) cc_final: 0.8960 (mmmt) REVERT: g 48 LEU cc_start: 0.8597 (mt) cc_final: 0.7193 (mt) REVERT: g 59 ASN cc_start: 0.9013 (p0) cc_final: 0.8751 (p0) REVERT: g 62 HIS cc_start: 0.9126 (p-80) cc_final: 0.8650 (p-80) REVERT: g 64 ILE cc_start: 0.9542 (tp) cc_final: 0.8861 (pt) REVERT: g 65 LEU cc_start: 0.9309 (mt) cc_final: 0.9092 (mt) REVERT: g 67 GLU cc_start: 0.8950 (mt-10) cc_final: 0.8286 (pp20) REVERT: g 72 HIS cc_start: 0.7720 (t-90) cc_final: 0.7402 (t-90) REVERT: g 80 GLU cc_start: 0.8933 (mm-30) cc_final: 0.8555 (mm-30) REVERT: g 111 LEU cc_start: 0.9306 (tp) cc_final: 0.9038 (tt) REVERT: g 117 HIS cc_start: 0.8852 (t-90) cc_final: 0.8245 (t-90) REVERT: g 120 ILE cc_start: 0.9214 (mt) cc_final: 0.8970 (mt) REVERT: g 123 GLN cc_start: 0.9244 (mt0) cc_final: 0.8978 (mt0) REVERT: g 126 LYS cc_start: 0.9484 (mttt) cc_final: 0.9181 (pttt) REVERT: g 127 LYS cc_start: 0.9376 (tppt) cc_final: 0.9174 (tppt) REVERT: g 133 LEU cc_start: 0.9605 (mt) cc_final: 0.9373 (mt) REVERT: g 134 GLU cc_start: 0.9132 (tt0) cc_final: 0.8666 (mt-10) REVERT: g 137 LYS cc_start: 0.9710 (tttt) cc_final: 0.9458 (tmmt) REVERT: g 144 ASP cc_start: 0.8855 (t0) cc_final: 0.8494 (t0) REVERT: g 147 ASN cc_start: 0.9144 (t0) cc_final: 0.8670 (t0) REVERT: g 151 MET cc_start: 0.9321 (mtm) cc_final: 0.8774 (mtm) REVERT: g 285 GLU cc_start: 0.8442 (tm-30) cc_final: 0.7661 (mp0) REVERT: g 359 MET cc_start: 0.2815 (mmp) cc_final: 0.1385 (tpt) REVERT: g 407 MET cc_start: 0.9245 (mtp) cc_final: 0.8880 (mtp) REVERT: g 409 SER cc_start: 0.8600 (m) cc_final: 0.8176 (p) REVERT: g 421 MET cc_start: 0.8842 (mmm) cc_final: 0.8131 (tpp) REVERT: g 425 VAL cc_start: 0.9289 (t) cc_final: 0.8994 (p) REVERT: g 449 MET cc_start: 0.9342 (mmp) cc_final: 0.8922 (mmm) REVERT: g 458 GLN cc_start: 0.8747 (mt0) cc_final: 0.8221 (mt0) REVERT: g 459 ASN cc_start: 0.8701 (m-40) cc_final: 0.8478 (m-40) REVERT: g 470 GLN cc_start: 0.9531 (mm110) cc_final: 0.9200 (mm-40) REVERT: g 472 ARG cc_start: 0.9118 (ttm110) cc_final: 0.8668 (tpt170) REVERT: g 494 MET cc_start: 0.8483 (mmp) cc_final: 0.8175 (mmp) REVERT: g 506 LYS cc_start: 0.9490 (mmtt) cc_final: 0.9114 (mmmm) REVERT: g 507 GLN cc_start: 0.9449 (tt0) cc_final: 0.8954 (mt0) REVERT: g 519 LEU cc_start: 0.9216 (tt) cc_final: 0.8801 (mm) REVERT: g 522 ARG cc_start: 0.8556 (ttm110) cc_final: 0.7606 (ttm110) REVERT: h 38 GLU cc_start: 0.8933 (tp30) cc_final: 0.8406 (tp30) REVERT: h 43 THR cc_start: 0.8877 (p) cc_final: 0.8518 (t) REVERT: h 44 LEU cc_start: 0.8706 (tp) cc_final: 0.8460 (tp) REVERT: h 81 LYS cc_start: 0.8955 (mttt) cc_final: 0.8693 (mmtm) REVERT: h 107 GLU cc_start: 0.8955 (tp30) cc_final: 0.7695 (tp30) REVERT: h 110 LYS cc_start: 0.9422 (mttt) cc_final: 0.8660 (mttt) REVERT: h 130 ARG cc_start: 0.8960 (ptp90) cc_final: 0.8755 (ptp-110) REVERT: h 131 LYS cc_start: 0.9250 (tttp) cc_final: 0.8825 (tttp) REVERT: h 135 LEU cc_start: 0.9278 (mt) cc_final: 0.8855 (mp) REVERT: h 138 GLU cc_start: 0.9185 (mt-10) cc_final: 0.8849 (mt-10) REVERT: h 146 ASP cc_start: 0.8178 (t0) cc_final: 0.6056 (p0) REVERT: h 184 ASP cc_start: 0.8603 (m-30) cc_final: 0.8403 (m-30) REVERT: h 310 ARG cc_start: 0.6067 (mpt180) cc_final: 0.5378 (mmm160) REVERT: h 323 MET cc_start: 0.3994 (mmt) cc_final: 0.3439 (mmt) REVERT: h 406 ASN cc_start: 0.8208 (m-40) cc_final: 0.7817 (m-40) REVERT: h 418 MET cc_start: 0.8732 (tpt) cc_final: 0.8297 (tpt) REVERT: h 434 LYS cc_start: 0.9199 (mmtp) cc_final: 0.8295 (mmtm) REVERT: h 437 MET cc_start: 0.8272 (tmm) cc_final: 0.7848 (tmm) REVERT: h 453 LEU cc_start: 0.8952 (mm) cc_final: 0.8681 (mm) REVERT: h 460 ASP cc_start: 0.7535 (t0) cc_final: 0.7130 (t0) REVERT: h 478 TRP cc_start: 0.7810 (m-10) cc_final: 0.7428 (m-10) REVERT: h 492 PHE cc_start: 0.9230 (t80) cc_final: 0.8263 (t80) REVERT: h 503 LYS cc_start: 0.9307 (tppt) cc_final: 0.8607 (tppt) REVERT: h 512 GLU cc_start: 0.9296 (tt0) cc_final: 0.8329 (tm-30) REVERT: h 516 LEU cc_start: 0.9101 (mm) cc_final: 0.8825 (mm) REVERT: q 30 LYS cc_start: 0.9141 (mttt) cc_final: 0.8614 (mttt) REVERT: q 40 GLN cc_start: 0.9329 (mm-40) cc_final: 0.8945 (tp-100) REVERT: q 42 CYS cc_start: 0.8429 (p) cc_final: 0.8209 (p) REVERT: q 52 ASN cc_start: 0.8249 (p0) cc_final: 0.7837 (p0) REVERT: q 58 HIS cc_start: 0.8668 (t70) cc_final: 0.8415 (t70) REVERT: q 64 ILE cc_start: 0.8373 (mt) cc_final: 0.8166 (mt) REVERT: q 74 GLU cc_start: 0.8677 (mm-30) cc_final: 0.8325 (mm-30) REVERT: q 83 LYS cc_start: 0.9426 (mttt) cc_final: 0.9050 (mttm) REVERT: q 87 MET cc_start: 0.8986 (mpp) cc_final: 0.8564 (mmt) REVERT: q 90 GLU cc_start: 0.8645 (pp20) cc_final: 0.8109 (pp20) REVERT: q 91 GLN cc_start: 0.9215 (pt0) cc_final: 0.8787 (pt0) REVERT: q 93 LYS cc_start: 0.9140 (tmtt) cc_final: 0.8642 (tmtt) REVERT: q 95 ASP cc_start: 0.8871 (t0) cc_final: 0.8289 (p0) REVERT: q 96 MET cc_start: 0.9233 (mmm) cc_final: 0.8818 (mmm) REVERT: q 109 GLU cc_start: 0.8626 (mm-30) cc_final: 0.8048 (mm-30) REVERT: q 117 LEU cc_start: 0.9484 (mt) cc_final: 0.9046 (mm) REVERT: q 120 MET cc_start: 0.8553 (mtm) cc_final: 0.8215 (mtm) REVERT: q 122 LEU cc_start: 0.8314 (tp) cc_final: 0.7659 (tp) REVERT: q 123 SER cc_start: 0.8779 (t) cc_final: 0.8216 (p) REVERT: q 125 VAL cc_start: 0.9412 (m) cc_final: 0.8876 (p) REVERT: q 126 GLU cc_start: 0.9149 (mm-30) cc_final: 0.8253 (mm-30) REVERT: q 127 ILE cc_start: 0.8996 (mt) cc_final: 0.8458 (mm) REVERT: q 128 ILE cc_start: 0.9177 (mt) cc_final: 0.8891 (mt) REVERT: q 132 ASN cc_start: 0.9172 (m-40) cc_final: 0.8684 (m110) REVERT: q 133 MET cc_start: 0.9044 (mmp) cc_final: 0.8597 (mmp) REVERT: q 136 LYS cc_start: 0.9303 (mttt) cc_final: 0.8888 (mmtt) REVERT: q 142 LEU cc_start: 0.9444 (mt) cc_final: 0.9235 (pp) REVERT: q 143 ASP cc_start: 0.9226 (m-30) cc_final: 0.8871 (m-30) REVERT: q 152 ASP cc_start: 0.9207 (t0) cc_final: 0.8433 (t0) REVERT: q 154 ASN cc_start: 0.8883 (m110) cc_final: 0.8544 (m-40) REVERT: q 213 MET cc_start: 0.7922 (tpp) cc_final: 0.7480 (tpp) REVERT: q 461 ARG cc_start: 0.9010 (ptp-170) cc_final: 0.8542 (mtm110) REVERT: q 465 GLU cc_start: 0.8738 (pp20) cc_final: 0.8483 (pp20) REVERT: q 470 ASP cc_start: 0.7868 (t70) cc_final: 0.7608 (t0) REVERT: q 477 ASN cc_start: 0.9273 (m-40) cc_final: 0.8897 (m-40) REVERT: q 510 LYS cc_start: 0.8765 (mtpt) cc_final: 0.8159 (mtpt) REVERT: q 517 ILE cc_start: 0.8612 (mt) cc_final: 0.8363 (tp) REVERT: q 520 MET cc_start: 0.9363 (mpp) cc_final: 0.9142 (mpp) REVERT: q 526 PHE cc_start: 0.9039 (t80) cc_final: 0.8352 (t80) REVERT: q 546 MET cc_start: 0.6243 (mtp) cc_final: 0.5754 (mtp) REVERT: z 22 ASN cc_start: 0.9331 (m-40) cc_final: 0.8794 (m110) REVERT: z 30 GLN cc_start: 0.8446 (tt0) cc_final: 0.8217 (tp40) REVERT: z 37 LEU cc_start: 0.1264 (tp) cc_final: 0.0488 (tt) REVERT: z 45 MET cc_start: 0.8103 (mtm) cc_final: 0.7781 (mtm) REVERT: z 55 LEU cc_start: 0.8724 (mp) cc_final: 0.8508 (mp) REVERT: z 57 LYS cc_start: 0.9016 (mmmm) cc_final: 0.8736 (mmmm) REVERT: z 96 CYS cc_start: 0.9548 (t) cc_final: 0.9186 (t) REVERT: z 101 LEU cc_start: 0.9345 (mt) cc_final: 0.9016 (mt) REVERT: z 106 HIS cc_start: 0.9357 (t-90) cc_final: 0.9096 (t-90) REVERT: z 108 PHE cc_start: 0.9229 (m-80) cc_final: 0.8929 (m-80) REVERT: z 113 VAL cc_start: 0.7654 (t) cc_final: 0.6851 (p) REVERT: z 114 HIS cc_start: 0.8711 (t-90) cc_final: 0.8388 (t-90) REVERT: z 117 ILE cc_start: 0.9362 (mm) cc_final: 0.8847 (mm) REVERT: z 118 ILE cc_start: 0.9130 (mt) cc_final: 0.8287 (mm) REVERT: z 122 PHE cc_start: 0.8878 (m-10) cc_final: 0.8418 (m-10) REVERT: z 124 ILE cc_start: 0.9506 (mm) cc_final: 0.9170 (mm) REVERT: z 126 ARG cc_start: 0.9308 (ttp80) cc_final: 0.8240 (tmm-80) REVERT: z 127 LYS cc_start: 0.9566 (mmmt) cc_final: 0.9324 (mmmm) REVERT: z 128 GLU cc_start: 0.9075 (mm-30) cc_final: 0.8641 (mm-30) REVERT: z 130 MET cc_start: 0.9358 (mmp) cc_final: 0.9001 (mmm) REVERT: z 149 PHE cc_start: 0.9072 (m-80) cc_final: 0.8753 (m-80) REVERT: z 158 LEU cc_start: 0.9366 (tp) cc_final: 0.9023 (tp) REVERT: z 170 LEU cc_start: 0.9615 (mt) cc_final: 0.9332 (mt) REVERT: z 192 HIS cc_start: 0.8986 (m90) cc_final: 0.8675 (m90) REVERT: z 193 MET cc_start: 0.9478 (mpp) cc_final: 0.9187 (mpp) REVERT: z 197 MET cc_start: 0.8261 (mtp) cc_final: 0.7704 (mtp) REVERT: z 279 ASP cc_start: 0.8128 (m-30) cc_final: 0.7877 (m-30) REVERT: z 291 LYS cc_start: 0.8636 (tppt) cc_final: 0.8312 (tppt) REVERT: z 312 HIS cc_start: 0.9182 (m90) cc_final: 0.8890 (m-70) REVERT: z 325 MET cc_start: 0.9371 (ptp) cc_final: 0.8890 (ptp) REVERT: z 355 TYR cc_start: 0.8024 (p90) cc_final: 0.7815 (p90) REVERT: z 377 THR cc_start: 0.8612 (m) cc_final: 0.7947 (m) REVERT: z 404 ASN cc_start: 0.9429 (m-40) cc_final: 0.9204 (m-40) REVERT: z 408 ASP cc_start: 0.9146 (t0) cc_final: 0.8761 (t70) REVERT: z 410 ASN cc_start: 0.9125 (m-40) cc_final: 0.8404 (m-40) REVERT: z 412 ILE cc_start: 0.9114 (mt) cc_final: 0.8708 (mp) REVERT: z 424 ARG cc_start: 0.9229 (mmm-85) cc_final: 0.8736 (mmm-85) REVERT: z 439 LYS cc_start: 0.9364 (ttmt) cc_final: 0.8785 (tptp) REVERT: z 449 GLU cc_start: 0.9158 (tp30) cc_final: 0.8545 (tm-30) REVERT: z 451 LEU cc_start: 0.9361 (mm) cc_final: 0.9069 (mm) REVERT: z 460 LYS cc_start: 0.9483 (tttt) cc_final: 0.9012 (tmtt) REVERT: z 475 ASP cc_start: 0.9001 (t70) cc_final: 0.8713 (t0) REVERT: z 487 ARG cc_start: 0.6626 (ptt180) cc_final: 0.6321 (ptt-90) REVERT: z 510 TYR cc_start: 0.9007 (t80) cc_final: 0.8692 (t80) REVERT: z 530 CYS cc_start: 0.8325 (t) cc_final: 0.7654 (t) REVERT: P 169 PHE cc_start: 0.6983 (m-10) cc_final: 0.6273 (m-80) outliers start: 2 outliers final: 1 residues processed: 2192 average time/residue: 0.6351 time to fit residues: 2310.7643 Evaluate side-chains 1976 residues out of total 7249 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1975 time to evaluate : 5.384 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 849 random chunks: chunk 534 optimal weight: 5.9990 chunk 717 optimal weight: 8.9990 chunk 206 optimal weight: 0.9990 chunk 621 optimal weight: 7.9990 chunk 99 optimal weight: 4.9990 chunk 187 optimal weight: 10.0000 chunk 674 optimal weight: 5.9990 chunk 282 optimal weight: 6.9990 chunk 692 optimal weight: 20.0000 chunk 85 optimal weight: 0.0570 chunk 124 optimal weight: 0.0980 overall best weight: 2.4304 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Sorry: Reduce crashed with command 'molprobity.reduce -quiet -trim -'. Dumping stdin to file 'reduce_failure.pdb'. Return code: -15 Dumping stderr: