Starting phenix.real_space_refine on Mon Nov 18 19:49:03 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9b1e_44075/11_2024/9b1e_44075.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9b1e_44075/11_2024/9b1e_44075.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9b1e_44075/11_2024/9b1e_44075.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9b1e_44075/11_2024/9b1e_44075.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9b1e_44075/11_2024/9b1e_44075.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9b1e_44075/11_2024/9b1e_44075.cif" } resolution = 4.4 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= 0.002 sd= 0.032 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: 9 Type Number sf(0) Gaussians Zn 2 6.06 5 P 378 5.49 5 Mg 8 5.21 5 S 149 5.16 5 Be 2 3.05 5 C 30261 2.51 5 N 8817 2.21 5 O 10219 1.98 5 F 6 1.80 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 1 residue(s): 0.12s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5513/modules/chem_data/mon_lib" Total number of atoms: 49842 Number of models: 1 Model: "" Number of chains: 30 Chain: "A" Number of atoms: 5894 Number of conformers: 1 Conformer: "" Number of residues, atoms: 720, 5894 Classifications: {'peptide': 720} Link IDs: {'PTRANS': 20, 'TRANS': 699} Chain breaks: 1 Chain: "B" Number of atoms: 2513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2513 Classifications: {'peptide': 303} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 15, 'TRANS': 287} Chain breaks: 4 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "C" Number of atoms: 3336 Number of conformers: 1 Conformer: "" Number of residues, atoms: 411, 3336 Classifications: {'peptide': 411} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 25, 'TRANS': 385} Chain breaks: 1 Chain: "D" Number of atoms: 1671 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1671 Classifications: {'peptide': 206} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 195} Chain breaks: 3 Chain: "E" Number of atoms: 3281 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3281 Classifications: {'peptide': 426} Link IDs: {'PTRANS': 17, 'TRANS': 408} Chain breaks: 1 Chain: "F" Number of atoms: 3410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 443, 3410 Classifications: {'peptide': 443} Link IDs: {'PTRANS': 10, 'TRANS': 432} Chain: "G" Number of atoms: 3334 Number of conformers: 1 Conformer: "" Number of residues, atoms: 434, 3334 Classifications: {'peptide': 434} Link IDs: {'PTRANS': 18, 'TRANS': 415} Chain: "H" Number of atoms: 3393 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3393 Classifications: {'peptide': 441} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 10, 'TRANS': 430} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "I" Number of atoms: 3351 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3351 Classifications: {'peptide': 436} Link IDs: {'PTRANS': 18, 'TRANS': 417} Chain: "J" Number of atoms: 3279 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3279 Classifications: {'peptide': 426} Link IDs: {'PTRANS': 10, 'TRANS': 415} Chain breaks: 2 Chain: "K" Number of atoms: 2671 Number of conformers: 1 Conformer: "" Number of residues, atoms: 322, 2671 Classifications: {'peptide': 322} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 15, 'TRANS': 306} Chain breaks: 3 Chain: "Q" Number of atoms: 833 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 833 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 5, 'TRANS': 102} Chain: "R" Number of atoms: 713 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 713 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 2, 'TRANS': 88} Chain: "S" Number of atoms: 819 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 819 Classifications: {'peptide': 106} Link IDs: {'PTRANS': 5, 'TRANS': 100} Chain: "T" Number of atoms: 726 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 726 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 2, 'TRANS': 90} Chain: "U" Number of atoms: 864 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 864 Classifications: {'peptide': 107} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 101} Chain: "V" Number of atoms: 646 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 646 Classifications: {'peptide': 81} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 79} Chain: "W" Number of atoms: 807 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 807 Classifications: {'peptide': 98} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 94} Chain: "X" Number of atoms: 646 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 646 Classifications: {'peptide': 81} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 79} Chain: "Y" Number of atoms: 3688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 3688 Classifications: {'DNA': 181} Link IDs: {'rna3p': 180} Chain: "Z" Number of atoms: 3733 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 3733 Classifications: {'DNA': 181} Link IDs: {'rna3p': 180} Chain: "A" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'BEF': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "C" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'BEF': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "D" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 13143 SG CYS D 244 91.001 98.037 45.184 1.00127.07 S ATOM 13163 SG CYS D 247 91.115 94.921 42.953 1.00105.90 S ATOM 13279 SG CYS D 264 93.338 95.287 45.938 1.00165.15 S ATOM 13304 SG CYS D 268 93.913 97.596 42.880 1.00160.34 S ATOM 13223 SG CYS D 256 94.650 107.599 49.861 1.00172.75 S ATOM 13244 SG CYS D 259 91.814 109.806 49.132 1.00190.01 S ATOM 13383 SG CYS D 277 94.832 110.475 46.944 1.00178.05 S Time building chain proxies: 26.92, per 1000 atoms: 0.54 Number of scatterers: 49842 At special positions: 0 Unit cell: (194.67, 197.76, 162.74, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 9 Type Number sf(0) Zn 2 29.99 S 149 16.00 P 378 15.00 Mg 8 11.99 F 6 9.00 O 10219 8.00 N 8817 7.00 C 30261 6.00 Be 2 4.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 12.29 Conformation dependent library (CDL) restraints added in 5.2 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN D 301 " pdb="ZN ZN D 301 " - pdb=" SG CYS D 244 " pdb="ZN ZN D 301 " - pdb=" SG CYS D 264 " pdb="ZN ZN D 301 " - pdb=" SG CYS D 247 " pdb="ZN ZN D 301 " - pdb=" SG CYS D 268 " pdb=" ZN D 302 " pdb="ZN ZN D 302 " - pdb=" NE2 HIS D 272 " pdb="ZN ZN D 302 " - pdb=" SG CYS D 259 " pdb="ZN ZN D 302 " - pdb=" SG CYS D 256 " pdb="ZN ZN D 302 " - pdb=" SG CYS D 277 " Number of angles added : 9 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 10016 Finding SS restraints... Secondary structure from input PDB file: 232 helices and 44 sheets defined 53.3% alpha, 9.7% beta 181 base pairs and 303 stacking pairs defined. Time for finding SS restraints: 17.60 Creating SS restraints... Processing helix chain 'A' and resid 697 through 713 Processing helix chain 'A' and resid 726 through 741 Processing helix chain 'A' and resid 753 through 768 removed outlier: 4.419A pdb=" N LEU A 758 " --> pdb=" O THR A 754 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N ASN A 759 " --> pdb=" O SER A 755 " (cutoff:3.500A) Processing helix chain 'A' and resid 779 through 788 Processing helix chain 'A' and resid 803 through 816 removed outlier: 6.790A pdb=" N HIS A 811 " --> pdb=" O VAL A 807 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N SER A 812 " --> pdb=" O GLN A 808 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N PHE A 813 " --> pdb=" O ASP A 809 " (cutoff:3.500A) Processing helix chain 'A' and resid 825 through 831 removed outlier: 4.555A pdb=" N ASN A 831 " --> pdb=" O ASN A 828 " (cutoff:3.500A) Processing helix chain 'A' and resid 834 through 843 Processing helix chain 'A' and resid 854 through 858 Processing helix chain 'A' and resid 859 through 871 removed outlier: 3.536A pdb=" N LEU A 863 " --> pdb=" O ASN A 859 " (cutoff:3.500A) Processing helix chain 'A' and resid 886 through 894 Processing helix chain 'A' and resid 913 through 928 Proline residue: A 927 - end of helix Processing helix chain 'A' and resid 933 through 938 Processing helix chain 'A' and resid 954 through 967 Processing helix chain 'A' and resid 967 through 977 removed outlier: 3.653A pdb=" N GLY A 977 " --> pdb=" O THR A 973 " (cutoff:3.500A) Processing helix chain 'A' and resid 978 through 995 Processing helix chain 'A' and resid 995 through 1000 removed outlier: 4.232A pdb=" N PHE A 999 " --> pdb=" O HIS A 995 " (cutoff:3.500A) Processing helix chain 'A' and resid 1014 through 1017 Processing helix chain 'A' and resid 1018 through 1036 removed outlier: 3.666A pdb=" N LYS A1031 " --> pdb=" O LYS A1027 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N ASN A1032 " --> pdb=" O LEU A1028 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N VAL A1035 " --> pdb=" O LYS A1031 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ASN A1036 " --> pdb=" O ASN A1032 " (cutoff:3.500A) Processing helix chain 'A' and resid 1049 through 1054 removed outlier: 4.011A pdb=" N ASP A1053 " --> pdb=" O LEU A1049 " (cutoff:3.500A) Processing helix chain 'A' and resid 1055 through 1065 Processing helix chain 'A' and resid 1067 through 1090 Processing helix chain 'A' and resid 1099 through 1131 Processing helix chain 'A' and resid 1137 through 1146 Processing helix chain 'A' and resid 1158 through 1163 Processing helix chain 'A' and resid 1165 through 1173 Processing helix chain 'A' and resid 1173 through 1181 Processing helix chain 'A' and resid 1190 through 1196 removed outlier: 4.298A pdb=" N LYS A1194 " --> pdb=" O LEU A1190 " (cutoff:3.500A) Processing helix chain 'A' and resid 1206 through 1220 Processing helix chain 'A' and resid 1224 through 1233 removed outlier: 3.716A pdb=" N ILE A1233 " --> pdb=" O THR A1229 " (cutoff:3.500A) Processing helix chain 'A' and resid 1239 through 1244 Processing helix chain 'A' and resid 1245 through 1262 Processing helix chain 'A' and resid 1271 through 1286 Processing helix chain 'A' and resid 1297 through 1311 Processing helix chain 'A' and resid 1321 through 1325 Processing helix chain 'A' and resid 1344 through 1356 removed outlier: 3.985A pdb=" N CYS A1355 " --> pdb=" O CYS A1351 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N HIS A1356 " --> pdb=" O GLN A1352 " (cutoff:3.500A) Processing helix chain 'A' and resid 1374 through 1394 Processing helix chain 'A' and resid 1401 through 1407 removed outlier: 4.194A pdb=" N SER A1405 " --> pdb=" O THR A1401 " (cutoff:3.500A) Processing helix chain 'A' and resid 1408 through 1414 Processing helix chain 'B' and resid 182 through 188 Processing helix chain 'B' and resid 196 through 233 removed outlier: 3.815A pdb=" N GLN B 233 " --> pdb=" O GLU B 229 " (cutoff:3.500A) Processing helix chain 'B' and resid 237 through 263 removed outlier: 3.576A pdb=" N GLU B 263 " --> pdb=" O PHE B 259 " (cutoff:3.500A) Processing helix chain 'B' and resid 269 through 279 removed outlier: 4.035A pdb=" N LEU B 273 " --> pdb=" O ASN B 269 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLN B 277 " --> pdb=" O LEU B 273 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLN B 279 " --> pdb=" O LYS B 275 " (cutoff:3.500A) Processing helix chain 'B' and resid 298 through 316 Processing helix chain 'B' and resid 605 through 615 Processing helix chain 'B' and resid 658 through 666 Processing helix chain 'B' and resid 675 through 686 removed outlier: 3.865A pdb=" N GLN B 679 " --> pdb=" O LYS B 675 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N LYS B 686 " --> pdb=" O THR B 682 " (cutoff:3.500A) Processing helix chain 'B' and resid 730 through 741 Processing helix chain 'B' and resid 762 through 766 Processing helix chain 'C' and resid 44 through 49 Processing helix chain 'C' and resid 51 through 55 removed outlier: 4.305A pdb=" N SER C 54 " --> pdb=" O ASP C 51 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ILE C 55 " --> pdb=" O ILE C 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 51 through 55' Processing helix chain 'C' and resid 68 through 82 removed outlier: 3.964A pdb=" N GLU C 72 " --> pdb=" O LEU C 68 " (cutoff:3.500A) Processing helix chain 'C' and resid 108 through 122 Processing helix chain 'C' and resid 132 through 137 removed outlier: 3.895A pdb=" N PHE C 136 " --> pdb=" O PRO C 132 " (cutoff:3.500A) Processing helix chain 'C' and resid 138 through 143 Processing helix chain 'C' and resid 210 through 213 Processing helix chain 'C' and resid 219 through 235 Processing helix chain 'C' and resid 241 through 252 Processing helix chain 'C' and resid 259 through 266 removed outlier: 3.649A pdb=" N THR C 266 " --> pdb=" O ASP C 262 " (cutoff:3.500A) Processing helix chain 'C' and resid 308 through 313 removed outlier: 3.867A pdb=" N ILE C 313 " --> pdb=" O GLU C 309 " (cutoff:3.500A) Processing helix chain 'C' and resid 314 through 318 Processing helix chain 'C' and resid 329 through 341 removed outlier: 3.505A pdb=" N LEU C 341 " --> pdb=" O SER C 337 " (cutoff:3.500A) Processing helix chain 'C' and resid 345 through 352 Processing helix chain 'C' and resid 358 through 362 Processing helix chain 'C' and resid 364 through 377 Processing helix chain 'C' and resid 391 through 393 No H-bonds generated for 'chain 'C' and resid 391 through 393' Processing helix chain 'C' and resid 394 through 405 Processing helix chain 'C' and resid 406 through 413 Processing helix chain 'C' and resid 416 through 422 Processing helix chain 'C' and resid 423 through 431 removed outlier: 4.167A pdb=" N CYS C 427 " --> pdb=" O GLY C 423 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N THR C 428 " --> pdb=" O PRO C 424 " (cutoff:3.500A) Processing helix chain 'C' and resid 433 through 437 removed outlier: 3.549A pdb=" N ASN C 436 " --> pdb=" O GLY C 433 " (cutoff:3.500A) Processing helix chain 'D' and resid 52 through 62 Processing helix chain 'D' and resid 91 through 107 Processing helix chain 'D' and resid 109 through 114 Proline residue: D 114 - end of helix Processing helix chain 'D' and resid 115 through 125 removed outlier: 3.707A pdb=" N LEU D 119 " --> pdb=" O ASN D 115 " (cutoff:3.500A) Processing helix chain 'D' and resid 127 through 134 removed outlier: 3.580A pdb=" N ILE D 131 " --> pdb=" O PRO D 127 " (cutoff:3.500A) Processing helix chain 'D' and resid 168 through 179 Processing helix chain 'D' and resid 192 through 202 Processing helix chain 'D' and resid 207 through 214 Processing helix chain 'D' and resid 218 through 228 Processing helix chain 'D' and resid 265 through 275 Processing helix chain 'E' and resid 51 through 68 removed outlier: 3.942A pdb=" N LYS E 68 " --> pdb=" O LEU E 64 " (cutoff:3.500A) Processing helix chain 'E' and resid 84 through 97 Processing helix chain 'E' and resid 107 through 111 removed outlier: 3.952A pdb=" N TYR E 111 " --> pdb=" O GLY E 107 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 107 through 111' Processing helix chain 'E' and resid 116 through 128 Processing helix chain 'E' and resid 182 through 192 Processing helix chain 'E' and resid 217 through 219 No H-bonds generated for 'chain 'E' and resid 217 through 219' Processing helix chain 'E' and resid 249 through 258 Processing helix chain 'E' and resid 264 through 273 Processing helix chain 'E' and resid 281 through 298 Processing helix chain 'E' and resid 312 through 316 Processing helix chain 'E' and resid 317 through 329 removed outlier: 3.646A pdb=" N LYS E 326 " --> pdb=" O THR E 322 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N GLU E 329 " --> pdb=" O ASN E 325 " (cutoff:3.500A) Processing helix chain 'E' and resid 360 through 365 Processing helix chain 'E' and resid 376 through 391 Processing helix chain 'E' and resid 396 through 410 Processing helix chain 'E' and resid 411 through 429 removed outlier: 3.505A pdb=" N ALA E 415 " --> pdb=" O SER E 411 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LEU E 419 " --> pdb=" O ALA E 415 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N ALA E 420 " --> pdb=" O LEU E 416 " (cutoff:3.500A) Proline residue: E 421 - end of helix Processing helix chain 'E' and resid 435 through 446 removed outlier: 3.554A pdb=" N VAL E 439 " --> pdb=" O VAL E 435 " (cutoff:3.500A) Processing helix chain 'E' and resid 448 through 457 Processing helix chain 'F' and resid 47 through 64 Processing helix chain 'F' and resid 80 through 93 Processing helix chain 'F' and resid 104 through 106 No H-bonds generated for 'chain 'F' and resid 104 through 106' Processing helix chain 'F' and resid 112 through 123 Processing helix chain 'F' and resid 172 through 183 Processing helix chain 'F' and resid 241 through 250 removed outlier: 4.146A pdb=" N ARG F 250 " --> pdb=" O VAL F 246 " (cutoff:3.500A) Processing helix chain 'F' and resid 252 through 260 removed outlier: 4.112A pdb=" N PHE F 258 " --> pdb=" O PHE F 254 " (cutoff:3.500A) Processing helix chain 'F' and resid 266 through 283 removed outlier: 3.602A pdb=" N ARG F 270 " --> pdb=" O ARG F 266 " (cutoff:3.500A) Processing helix chain 'F' and resid 297 through 301 Processing helix chain 'F' and resid 302 through 315 removed outlier: 3.743A pdb=" N ARG F 311 " --> pdb=" O SER F 307 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N GLU F 314 " --> pdb=" O ASN F 310 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASP F 315 " --> pdb=" O ARG F 311 " (cutoff:3.500A) Processing helix chain 'F' and resid 344 through 350 removed outlier: 3.961A pdb=" N ARG F 350 " --> pdb=" O ASP F 346 " (cutoff:3.500A) Processing helix chain 'F' and resid 360 through 375 Processing helix chain 'F' and resid 380 through 394 Processing helix chain 'F' and resid 395 through 413 removed outlier: 3.516A pdb=" N SER F 399 " --> pdb=" O SER F 395 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N SER F 404 " --> pdb=" O SER F 400 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N VAL F 405 " --> pdb=" O ASN F 401 " (cutoff:3.500A) Processing helix chain 'F' and resid 419 through 430 removed outlier: 3.527A pdb=" N VAL F 423 " --> pdb=" O GLU F 419 " (cutoff:3.500A) Processing helix chain 'F' and resid 432 through 443 Processing helix chain 'F' and resid 444 through 447 Processing helix chain 'G' and resid 51 through 68 removed outlier: 3.541A pdb=" N LYS G 68 " --> pdb=" O LEU G 64 " (cutoff:3.500A) Processing helix chain 'G' and resid 84 through 97 Processing helix chain 'G' and resid 108 through 111 Processing helix chain 'G' and resid 116 through 129 removed outlier: 3.871A pdb=" N ILE G 129 " --> pdb=" O PHE G 125 " (cutoff:3.500A) Processing helix chain 'G' and resid 184 through 193 removed outlier: 3.650A pdb=" N SER G 188 " --> pdb=" O THR G 184 " (cutoff:3.500A) Processing helix chain 'G' and resid 217 through 219 No H-bonds generated for 'chain 'G' and resid 217 through 219' Processing helix chain 'G' and resid 249 through 258 Processing helix chain 'G' and resid 264 through 273 Processing helix chain 'G' and resid 281 through 298 Processing helix chain 'G' and resid 312 through 316 Processing helix chain 'G' and resid 317 through 328 Processing helix chain 'G' and resid 360 through 365 Processing helix chain 'G' and resid 376 through 391 Processing helix chain 'G' and resid 396 through 410 Processing helix chain 'G' and resid 411 through 429 removed outlier: 4.611A pdb=" N ALA G 420 " --> pdb=" O LEU G 416 " (cutoff:3.500A) Proline residue: G 421 - end of helix Processing helix chain 'G' and resid 435 through 446 Processing helix chain 'G' and resid 448 through 455 Processing helix chain 'H' and resid 47 through 64 removed outlier: 3.502A pdb=" N GLY H 64 " --> pdb=" O MET H 60 " (cutoff:3.500A) Processing helix chain 'H' and resid 80 through 93 Processing helix chain 'H' and resid 104 through 107 removed outlier: 3.547A pdb=" N PHE H 107 " --> pdb=" O SER H 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 104 through 107' Processing helix chain 'H' and resid 112 through 124 Processing helix chain 'H' and resid 172 through 183 Processing helix chain 'H' and resid 206 through 212 removed outlier: 4.431A pdb=" N ARG H 210 " --> pdb=" O ALA H 207 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N TYR H 212 " --> pdb=" O SER H 209 " (cutoff:3.500A) Processing helix chain 'H' and resid 241 through 250 removed outlier: 3.957A pdb=" N ARG H 250 " --> pdb=" O VAL H 246 " (cutoff:3.500A) Processing helix chain 'H' and resid 252 through 260 removed outlier: 3.831A pdb=" N ALA H 256 " --> pdb=" O GLN H 252 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N PHE H 258 " --> pdb=" O PHE H 254 " (cutoff:3.500A) Processing helix chain 'H' and resid 266 through 284 Processing helix chain 'H' and resid 298 through 301 Processing helix chain 'H' and resid 302 through 313 removed outlier: 3.927A pdb=" N ARG H 311 " --> pdb=" O SER H 307 " (cutoff:3.500A) Processing helix chain 'H' and resid 344 through 350 removed outlier: 3.579A pdb=" N ARG H 350 " --> pdb=" O ASP H 346 " (cutoff:3.500A) Processing helix chain 'H' and resid 360 through 375 Processing helix chain 'H' and resid 380 through 394 Processing helix chain 'H' and resid 395 through 413 removed outlier: 4.288A pdb=" N SER H 404 " --> pdb=" O SER H 400 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N VAL H 405 " --> pdb=" O ASN H 401 " (cutoff:3.500A) Processing helix chain 'H' and resid 419 through 430 Processing helix chain 'H' and resid 432 through 443 Processing helix chain 'H' and resid 444 through 447 removed outlier: 3.706A pdb=" N TYR H 447 " --> pdb=" O GLU H 444 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 444 through 447' Processing helix chain 'I' and resid 51 through 68 removed outlier: 3.624A pdb=" N LYS I 68 " --> pdb=" O LEU I 64 " (cutoff:3.500A) Processing helix chain 'I' and resid 84 through 97 Processing helix chain 'I' and resid 106 through 111 removed outlier: 3.571A pdb=" N LEU I 110 " --> pdb=" O GLY I 107 " (cutoff:3.500A) Processing helix chain 'I' and resid 116 through 128 removed outlier: 3.813A pdb=" N ALA I 128 " --> pdb=" O ASN I 124 " (cutoff:3.500A) Processing helix chain 'I' and resid 154 through 158 removed outlier: 3.922A pdb=" N GLY I 158 " --> pdb=" O PRO I 155 " (cutoff:3.500A) Processing helix chain 'I' and resid 182 through 193 Processing helix chain 'I' and resid 217 through 219 No H-bonds generated for 'chain 'I' and resid 217 through 219' Processing helix chain 'I' and resid 249 through 258 Processing helix chain 'I' and resid 264 through 273 Processing helix chain 'I' and resid 281 through 298 removed outlier: 3.608A pdb=" N ARG I 285 " --> pdb=" O THR I 281 " (cutoff:3.500A) Processing helix chain 'I' and resid 312 through 316 Processing helix chain 'I' and resid 317 through 328 Processing helix chain 'I' and resid 360 through 365 Processing helix chain 'I' and resid 376 through 391 Processing helix chain 'I' and resid 396 through 410 Processing helix chain 'I' and resid 411 through 429 removed outlier: 3.679A pdb=" N ALA I 415 " --> pdb=" O SER I 411 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N ALA I 420 " --> pdb=" O LEU I 416 " (cutoff:3.500A) Proline residue: I 421 - end of helix Processing helix chain 'I' and resid 435 through 446 Processing helix chain 'I' and resid 448 through 457 Processing helix chain 'J' and resid 47 through 64 Processing helix chain 'J' and resid 80 through 93 Processing helix chain 'J' and resid 102 through 106 removed outlier: 3.523A pdb=" N ILE J 106 " --> pdb=" O GLY J 103 " (cutoff:3.500A) Processing helix chain 'J' and resid 112 through 124 removed outlier: 3.782A pdb=" N SER J 124 " --> pdb=" O ALA J 120 " (cutoff:3.500A) Processing helix chain 'J' and resid 172 through 183 Processing helix chain 'J' and resid 241 through 250 removed outlier: 3.992A pdb=" N ARG J 250 " --> pdb=" O VAL J 246 " (cutoff:3.500A) Processing helix chain 'J' and resid 252 through 254 No H-bonds generated for 'chain 'J' and resid 252 through 254' Processing helix chain 'J' and resid 255 through 260 Processing helix chain 'J' and resid 266 through 284 Processing helix chain 'J' and resid 297 through 301 Processing helix chain 'J' and resid 302 through 315 removed outlier: 3.754A pdb=" N ARG J 311 " --> pdb=" O SER J 307 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N GLU J 314 " --> pdb=" O ASN J 310 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ASP J 315 " --> pdb=" O ARG J 311 " (cutoff:3.500A) Processing helix chain 'J' and resid 344 through 350 removed outlier: 3.505A pdb=" N ARG J 350 " --> pdb=" O ASP J 346 " (cutoff:3.500A) Processing helix chain 'J' and resid 360 through 375 Processing helix chain 'J' and resid 380 through 394 Processing helix chain 'J' and resid 395 through 413 removed outlier: 4.186A pdb=" N SER J 404 " --> pdb=" O SER J 400 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N VAL J 405 " --> pdb=" O ASN J 401 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG J 413 " --> pdb=" O ILE J 409 " (cutoff:3.500A) Processing helix chain 'J' and resid 419 through 430 Processing helix chain 'J' and resid 432 through 443 Processing helix chain 'K' and resid 84 through 89 Processing helix chain 'K' and resid 94 through 99 Processing helix chain 'K' and resid 99 through 115 Processing helix chain 'K' and resid 139 through 142 Processing helix chain 'K' and resid 143 through 151 removed outlier: 3.902A pdb=" N LEU K 147 " --> pdb=" O GLY K 143 " (cutoff:3.500A) Processing helix chain 'K' and resid 176 through 198 Processing helix chain 'K' and resid 426 through 440 removed outlier: 3.560A pdb=" N LYS K 430 " --> pdb=" O ARG K 426 " (cutoff:3.500A) Processing helix chain 'K' and resid 442 through 448 Processing helix chain 'K' and resid 492 through 518 removed outlier: 3.578A pdb=" N GLU K 517 " --> pdb=" O LYS K 513 " (cutoff:3.500A) Processing helix chain 'K' and resid 555 through 566 removed outlier: 3.696A pdb=" N GLN K 560 " --> pdb=" O LYS K 556 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ILE K 561 " --> pdb=" O ARG K 557 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N VAL K 566 " --> pdb=" O ILE K 562 " (cutoff:3.500A) Processing helix chain 'K' and resid 568 through 583 removed outlier: 3.600A pdb=" N VAL K 572 " --> pdb=" O PRO K 568 " (cutoff:3.500A) Processing helix chain 'K' and resid 600 through 624 removed outlier: 4.157A pdb=" N SER K 620 " --> pdb=" O HIS K 616 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ARG K 621 " --> pdb=" O ALA K 617 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ARG K 622 " --> pdb=" O MET K 618 " (cutoff:3.500A) Processing helix chain 'Q' and resid 17 through 23 Processing helix chain 'Q' and resid 27 through 38 Processing helix chain 'Q' and resid 46 through 75 removed outlier: 4.210A pdb=" N VAL Q 50 " --> pdb=" O SER Q 46 " (cutoff:3.500A) Processing helix chain 'Q' and resid 80 through 91 Processing helix chain 'Q' and resid 91 through 98 Processing helix chain 'Q' and resid 113 through 117 Processing helix chain 'R' and resid 40 through 52 Processing helix chain 'R' and resid 58 through 88 Processing helix chain 'R' and resid 93 through 105 Processing helix chain 'R' and resid 106 through 126 Processing helix chain 'S' and resid 17 through 23 Processing helix chain 'S' and resid 27 through 38 Processing helix chain 'S' and resid 46 through 75 removed outlier: 4.031A pdb=" N VAL S 50 " --> pdb=" O SER S 46 " (cutoff:3.500A) Processing helix chain 'S' and resid 80 through 91 removed outlier: 3.524A pdb=" N ASP S 91 " --> pdb=" O ALA S 87 " (cutoff:3.500A) Processing helix chain 'S' and resid 91 through 98 Processing helix chain 'S' and resid 113 through 117 Processing helix chain 'T' and resid 40 through 52 Processing helix chain 'T' and resid 58 through 87 Processing helix chain 'T' and resid 93 through 105 Processing helix chain 'T' and resid 106 through 128 Processing helix chain 'U' and resid 44 through 57 Processing helix chain 'U' and resid 63 through 79 Processing helix chain 'U' and resid 85 through 115 Processing helix chain 'U' and resid 120 through 132 removed outlier: 3.564A pdb=" N ILE U 124 " --> pdb=" O MET U 120 " (cutoff:3.500A) Processing helix chain 'V' and resid 24 through 29 removed outlier: 3.521A pdb=" N GLY V 28 " --> pdb=" O ASP V 24 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE V 29 " --> pdb=" O ASN V 25 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 24 through 29' Processing helix chain 'V' and resid 29 through 41 removed outlier: 4.060A pdb=" N ALA V 33 " --> pdb=" O ILE V 29 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N ILE V 34 " --> pdb=" O THR V 30 " (cutoff:3.500A) Processing helix chain 'V' and resid 49 through 76 removed outlier: 3.531A pdb=" N GLU V 53 " --> pdb=" O LEU V 49 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ALA V 76 " --> pdb=" O TYR V 72 " (cutoff:3.500A) Processing helix chain 'V' and resid 82 through 93 Processing helix chain 'W' and resid 44 through 57 Processing helix chain 'W' and resid 63 through 79 Processing helix chain 'W' and resid 85 through 114 removed outlier: 3.621A pdb=" N HIS W 113 " --> pdb=" O LEU W 109 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ALA W 114 " --> pdb=" O CYS W 110 " (cutoff:3.500A) Processing helix chain 'W' and resid 120 through 131 Processing helix chain 'X' and resid 25 through 29 removed outlier: 3.573A pdb=" N ILE X 29 " --> pdb=" O ILE X 26 " (cutoff:3.500A) Processing helix chain 'X' and resid 30 through 41 Processing helix chain 'X' and resid 49 through 77 Processing helix chain 'X' and resid 82 through 93 Processing sheet with id=AA1, first strand: chain 'A' and resid 773 through 776 removed outlier: 6.282A pdb=" N LEU A 774 " --> pdb=" O ILE A 800 " (cutoff:3.500A) removed outlier: 8.354A pdb=" N SER A 802 " --> pdb=" O LEU A 774 " (cutoff:3.500A) removed outlier: 8.717A pdb=" N TYR A 776 " --> pdb=" O SER A 802 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N HIS A 748 " --> pdb=" O CYS A 799 " (cutoff:3.500A) removed outlier: 7.979A pdb=" N VAL A 801 " --> pdb=" O HIS A 748 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N ILE A 750 " --> pdb=" O VAL A 801 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N LEU A 749 " --> pdb=" O VAL A 822 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N MET A 821 " --> pdb=" O LEU A 849 " (cutoff:3.500A) removed outlier: 7.745A pdb=" N LEU A 851 " --> pdb=" O MET A 821 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N LEU A 823 " --> pdb=" O LEU A 851 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLY A 717 " --> pdb=" O ARG A 848 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LEU A 930 " --> pdb=" O ILE A 718 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ALA A 720 " --> pdb=" O LEU A 930 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ARG A 932 " --> pdb=" O ALA A 720 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 874 through 876 Processing sheet with id=AA3, first strand: chain 'A' and resid 944 through 951 removed outlier: 6.310A pdb=" N TYR A 945 " --> pdb=" O ILE A1366 " (cutoff:3.500A) removed outlier: 7.914A pdb=" N ARG A1368 " --> pdb=" O TYR A 945 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N HIS A 947 " --> pdb=" O ARG A1368 " (cutoff:3.500A) removed outlier: 7.706A pdb=" N VAL A1370 " --> pdb=" O HIS A 947 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N VAL A 949 " --> pdb=" O VAL A1370 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N PHE A1369 " --> pdb=" O PHE A1338 " (cutoff:3.500A) removed outlier: 6.144A pdb=" N LEU A1266 " --> pdb=" O ILE A1337 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N ALA A1265 " --> pdb=" O PHE A1317 " (cutoff:3.500A) removed outlier: 7.859A pdb=" N LEU A1319 " --> pdb=" O ALA A1265 " (cutoff:3.500A) removed outlier: 6.060A pdb=" N ILE A1267 " --> pdb=" O LEU A1319 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N MET A1290 " --> pdb=" O ILE A1318 " (cutoff:3.500A) removed outlier: 8.538A pdb=" N SER A1320 " --> pdb=" O MET A1290 " (cutoff:3.500A) removed outlier: 8.245A pdb=" N LEU A1292 " --> pdb=" O SER A1320 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 1008 through 1009 removed outlier: 5.904A pdb=" N PHE A1008 " --> pdb=" O VAL A1188 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'B' and resid 286 through 296 WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 588 through 598 current: chain 'F' and resid 154 through 161 removed outlier: 4.432A pdb=" N GLY F 156 " --> pdb=" O LEU F 171 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 166 through 171 current: chain 'F' and resid 199 through 204 WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 199 through 204 current: chain 'G' and resid 161 through 172 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 175 through 181 current: chain 'G' and resid 209 through 215 removed outlier: 5.823A pdb=" N VAL G 230 " --> pdb=" O VAL G 212 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ARG G 214 " --> pdb=" O VAL G 230 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 635 through 640 removed outlier: 6.839A pdb=" N ILE H 145 " --> pdb=" O VAL B 636 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N HIS B 638 " --> pdb=" O ILE H 143 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N ILE H 143 " --> pdb=" O HIS B 638 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N ILE B 640 " --> pdb=" O VAL H 141 " (cutoff:3.500A) removed outlier: 8.770A pdb=" N VAL H 141 " --> pdb=" O ILE B 640 " (cutoff:3.500A) removed outlier: 6.881A pdb=" N THR H 159 " --> pdb=" O VAL H 141 " (cutoff:3.500A) removed outlier: 4.872A pdb=" N ILE H 143 " --> pdb=" O LYS H 157 " (cutoff:3.500A) removed outlier: 7.184A pdb=" N LYS H 157 " --> pdb=" O ILE H 143 " (cutoff:3.500A) removed outlier: 5.043A pdb=" N ILE H 145 " --> pdb=" O GLN H 155 " (cutoff:3.500A) removed outlier: 6.995A pdb=" N GLN H 155 " --> pdb=" O ILE H 145 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N GLY H 156 " --> pdb=" O LEU H 171 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N MET H 165 " --> pdb=" O THR H 162 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 165 through 171 current: chain 'H' and resid 199 through 204 Processing sheet with id=AA7, first strand: chain 'B' and resid 719 through 720 Processing sheet with id=AA8, first strand: chain 'B' and resid 769 through 774 Processing sheet with id=AA9, first strand: chain 'C' and resid 16 through 19 removed outlier: 3.632A pdb=" N SER C 131 " --> pdb=" O ALA C 101 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N VAL C 414 " --> pdb=" O LEU C 128 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 40 through 42 Processing sheet with id=AB2, first strand: chain 'C' and resid 147 through 151 WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 147 through 151 current: chain 'C' and resid 198 through 204 WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 207 through 208 current: chain 'C' and resid 384 through 388 Processing sheet with id=AB3, first strand: chain 'C' and resid 286 through 288 Processing sheet with id=AB4, first strand: chain 'D' and resid 5 through 7 WARNING: can't find start of bonding for strands! previous: chain 'D' and resid 5 through 7 current: chain 'E' and resid 166 through 172 removed outlier: 3.508A pdb=" N VAL E 166 " --> pdb=" O LEU E 181 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 175 through 181 current: chain 'E' and resid 208 through 215 removed outlier: 5.824A pdb=" N VAL E 230 " --> pdb=" O VAL E 212 " (cutoff:3.500A) removed outlier: 5.477A pdb=" N ARG E 214 " --> pdb=" O VAL E 230 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'D' and resid 18 through 20 WARNING: can't find start of bonding for strands! previous: chain 'D' and resid 18 through 20 current: chain 'D' and resid 262 through 263 WARNING: can't find start of bonding for strands! previous: chain 'D' and resid 262 through 263 current: chain 'J' and resid 155 through 161 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 166 through 170 current: chain 'J' and resid 199 through 202 Processing sheet with id=AB6, first strand: chain 'E' and resid 44 through 45 removed outlier: 3.612A pdb=" N GLU E 45 " --> pdb=" O PHE E 48 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'E' and resid 102 through 106 removed outlier: 5.932A pdb=" N CYS E 103 " --> pdb=" O PHE E 309 " (cutoff:3.500A) removed outlier: 7.186A pdb=" N ASP E 311 " --> pdb=" O CYS E 103 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N LEU E 105 " --> pdb=" O ASP E 311 " (cutoff:3.500A) removed outlier: 6.327A pdb=" N LEU E 308 " --> pdb=" O VAL E 337 " (cutoff:3.500A) removed outlier: 7.819A pdb=" N ALA E 339 " --> pdb=" O LEU E 308 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N ILE E 310 " --> pdb=" O ALA E 339 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ILE E 75 " --> pdb=" O VAL E 336 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY E 79 " --> pdb=" O SER E 340 " (cutoff:3.500A) removed outlier: 7.292A pdb=" N ALA E 74 " --> pdb=" O LEU E 368 " (cutoff:3.500A) removed outlier: 8.210A pdb=" N VAL E 370 " --> pdb=" O ALA E 74 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N LEU E 76 " --> pdb=" O VAL E 370 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N THR E 372 " --> pdb=" O LEU E 76 " (cutoff:3.500A) removed outlier: 6.560A pdb=" N ALA E 78 " --> pdb=" O THR E 372 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 40 through 41 Processing sheet with id=AB9, first strand: chain 'F' and resid 98 through 102 removed outlier: 6.734A pdb=" N ALA F 70 " --> pdb=" O ILE F 352 " (cutoff:3.500A) removed outlier: 7.835A pdb=" N ILE F 354 " --> pdb=" O ALA F 70 " (cutoff:3.500A) removed outlier: 5.977A pdb=" N LEU F 72 " --> pdb=" O ILE F 354 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'F' and resid 330 through 331 Processing sheet with id=AC2, first strand: chain 'G' and resid 44 through 45 removed outlier: 3.623A pdb=" N PHE G 48 " --> pdb=" O GLU G 45 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 102 through 106 removed outlier: 6.670A pdb=" N CYS G 103 " --> pdb=" O PHE G 309 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N ASP G 311 " --> pdb=" O CYS G 103 " (cutoff:3.500A) removed outlier: 7.027A pdb=" N LEU G 105 " --> pdb=" O ASP G 311 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ALA G 339 " --> pdb=" O ILE G 310 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'G' and resid 345 through 346 Processing sheet with id=AC5, first strand: chain 'H' and resid 40 through 41 Processing sheet with id=AC6, first strand: chain 'H' and resid 98 through 102 removed outlier: 6.219A pdb=" N THR H 99 " --> pdb=" O PHE H 294 " (cutoff:3.500A) removed outlier: 7.264A pdb=" N ASP H 296 " --> pdb=" O THR H 99 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N ILE H 101 " --> pdb=" O ASP H 296 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N LEU H 293 " --> pdb=" O MET H 322 " (cutoff:3.500A) removed outlier: 7.694A pdb=" N ALA H 324 " --> pdb=" O LEU H 293 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N ILE H 295 " --> pdb=" O ALA H 324 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N ALA H 70 " --> pdb=" O ILE H 352 " (cutoff:3.500A) removed outlier: 8.098A pdb=" N ILE H 354 " --> pdb=" O ALA H 70 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N LEU H 72 " --> pdb=" O ILE H 354 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'H' and resid 330 through 331 Processing sheet with id=AC8, first strand: chain 'I' and resid 44 through 45 removed outlier: 3.687A pdb=" N GLU I 45 " --> pdb=" O PHE I 48 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'I' and resid 102 through 103 removed outlier: 6.444A pdb=" N CYS I 103 " --> pdb=" O PHE I 309 " (cutoff:3.500A) removed outlier: 8.571A pdb=" N VAL I 370 " --> pdb=" O ALA I 74 " (cutoff:3.500A) removed outlier: 7.026A pdb=" N LEU I 76 " --> pdb=" O VAL I 370 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'I' and resid 129 through 151 removed outlier: 6.075A pdb=" N GLY I 169 " --> pdb=" O THR I 145 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LEU I 147 " --> pdb=" O ILE I 167 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N ILE I 167 " --> pdb=" O LEU I 147 " (cutoff:3.500A) removed outlier: 7.594A pdb=" N HIS I 165 " --> pdb=" O PRO I 149 " (cutoff:3.500A) removed outlier: 6.391A pdb=" N ASP I 151 " --> pdb=" O ILE I 163 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N ILE I 163 " --> pdb=" O ASP I 151 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 175 through 181 current: chain 'I' and resid 208 through 215 removed outlier: 6.126A pdb=" N VAL I 230 " --> pdb=" O VAL I 212 " (cutoff:3.500A) removed outlier: 5.415A pdb=" N ARG I 214 " --> pdb=" O VAL I 230 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'I' and resid 345 through 346 removed outlier: 3.544A pdb=" N SER I 355 " --> pdb=" O THR I 345 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'I' and resid 394 through 395 removed outlier: 7.365A pdb=" N GLN I 394 " --> pdb=" O ILE I 434 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD3 Processing sheet with id=AD4, first strand: chain 'J' and resid 40 through 41 Processing sheet with id=AD5, first strand: chain 'J' and resid 98 through 101 removed outlier: 6.298A pdb=" N THR J 99 " --> pdb=" O PHE J 294 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N LEU J 293 " --> pdb=" O MET J 322 " (cutoff:3.500A) removed outlier: 8.063A pdb=" N ALA J 324 " --> pdb=" O LEU J 293 " (cutoff:3.500A) removed outlier: 7.204A pdb=" N ILE J 295 " --> pdb=" O ALA J 324 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N VAL J 71 " --> pdb=" O MET J 323 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N ALA J 70 " --> pdb=" O ILE J 352 " (cutoff:3.500A) removed outlier: 7.704A pdb=" N ILE J 354 " --> pdb=" O ALA J 70 " (cutoff:3.500A) removed outlier: 6.151A pdb=" N LEU J 72 " --> pdb=" O ILE J 354 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD5 Processing sheet with id=AD6, first strand: chain 'J' and resid 330 through 331 removed outlier: 3.539A pdb=" N SER J 330 " --> pdb=" O SER J 339 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'K' and resid 71 through 73 Processing sheet with id=AD8, first strand: chain 'K' and resid 119 through 123 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 119 through 123 current: chain 'K' and resid 165 through 174 removed outlier: 4.250A pdb=" N ARG K 170 " --> pdb=" O GLU K 457 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N GLU K 457 " --> pdb=" O ARG K 170 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N PHE K 172 " --> pdb=" O ILE K 455 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLU K 453 " --> pdb=" O LEU K 174 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N TYR K 458 " --> pdb=" O SER K 464 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N SER K 464 " --> pdb=" O TYR K 458 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 461 through 467 current: chain 'K' and resid 482 through 490 Processing sheet with id=AD9, first strand: chain 'Q' and resid 43 through 44 removed outlier: 7.681A pdb=" N ARG Q 43 " --> pdb=" O ILE R 92 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD9 Processing sheet with id=AE1, first strand: chain 'Q' and resid 78 through 79 Processing sheet with id=AE2, first strand: chain 'Q' and resid 101 through 103 Processing sheet with id=AE3, first strand: chain 'S' and resid 43 through 44 removed outlier: 6.805A pdb=" N ARG S 43 " --> pdb=" O ILE T 92 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE3 Processing sheet with id=AE4, first strand: chain 'S' and resid 78 through 79 Processing sheet with id=AE5, first strand: chain 'S' and resid 101 through 103 Processing sheet with id=AE6, first strand: chain 'U' and resid 83 through 84 removed outlier: 7.058A pdb=" N ARG U 83 " --> pdb=" O VAL V 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE6 Processing sheet with id=AE7, first strand: chain 'W' and resid 83 through 84 removed outlier: 6.826A pdb=" N ARG W 83 " --> pdb=" O VAL X 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE7 Processing sheet with id=AE8, first strand: chain 'W' and resid 118 through 119 2011 hydrogen bonds defined for protein. 5814 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 466 hydrogen bonds 932 hydrogen bond angles 0 basepair planarities 181 basepair parallelities 303 stacking parallelities Total time for adding SS restraints: 32.84 Time building geometry restraints manager: 14.32 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 12296 1.33 - 1.45: 10908 1.45 - 1.57: 27191 1.57 - 1.70: 746 1.70 - 1.82: 248 Bond restraints: 51389 Sorted by residual: bond pdb=" C4' DT Y 38 " pdb=" O4' DT Y 38 " ideal model delta sigma weight residual 1.450 1.411 0.039 2.00e-02 2.50e+03 3.87e+00 bond pdb=" C3' DC Z -25 " pdb=" C2' DC Z -25 " ideal model delta sigma weight residual 1.525 1.561 -0.036 2.00e-02 2.50e+03 3.29e+00 bond pdb=" C3' DC Y -38 " pdb=" C2' DC Y -38 " ideal model delta sigma weight residual 1.525 1.558 -0.033 2.00e-02 2.50e+03 2.80e+00 bond pdb=" C3' DT Z 13 " pdb=" C2' DT Z 13 " ideal model delta sigma weight residual 1.525 1.558 -0.033 2.00e-02 2.50e+03 2.78e+00 bond pdb=" C3' DC Z 53 " pdb=" C2' DC Z 53 " ideal model delta sigma weight residual 1.525 1.557 -0.032 2.00e-02 2.50e+03 2.57e+00 ... (remaining 51384 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.86: 69968 2.86 - 5.71: 609 5.71 - 8.57: 105 8.57 - 11.42: 252 11.42 - 14.28: 24 Bond angle restraints: 70958 Sorted by residual: angle pdb=" O3' DC Z 61 " pdb=" P DG Z 62 " pdb=" OP1 DG Z 62 " ideal model delta sigma weight residual 108.00 122.28 -14.28 3.00e+00 1.11e-01 2.27e+01 angle pdb=" O3' DT Z 32 " pdb=" P DG Z 33 " pdb=" OP1 DG Z 33 " ideal model delta sigma weight residual 108.00 122.09 -14.09 3.00e+00 1.11e-01 2.21e+01 angle pdb=" O3' DA Y 39 " pdb=" P DG Y 40 " pdb=" OP1 DG Y 40 " ideal model delta sigma weight residual 108.00 121.85 -13.85 3.00e+00 1.11e-01 2.13e+01 angle pdb=" O3' DG Z -5 " pdb=" P DG Z -4 " pdb=" OP1 DG Z -4 " ideal model delta sigma weight residual 108.00 121.80 -13.80 3.00e+00 1.11e-01 2.11e+01 angle pdb=" O3' DC Y -73 " pdb=" P DT Y -72 " pdb=" OP1 DT Y -72 " ideal model delta sigma weight residual 108.00 121.25 -13.25 3.00e+00 1.11e-01 1.95e+01 ... (remaining 70953 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.99: 28622 35.99 - 71.99: 1733 71.99 - 107.98: 72 107.98 - 143.98: 7 143.98 - 179.97: 15 Dihedral angle restraints: 30449 sinusoidal: 14981 harmonic: 15468 Sorted by residual: dihedral pdb=" O1B ADP I 901 " pdb=" O3A ADP I 901 " pdb=" PB ADP I 901 " pdb=" PA ADP I 901 " ideal model delta sinusoidal sigma weight residual 300.00 122.04 177.95 1 2.00e+01 2.50e-03 4.80e+01 dihedral pdb=" C5' ADP F 501 " pdb=" O5' ADP F 501 " pdb=" PA ADP F 501 " pdb=" O2A ADP F 501 " ideal model delta sinusoidal sigma weight residual 300.00 146.55 153.45 1 2.00e+01 2.50e-03 4.55e+01 dihedral pdb=" C5' ADP E 901 " pdb=" O5' ADP E 901 " pdb=" PA ADP E 901 " pdb=" O2A ADP E 901 " ideal model delta sinusoidal sigma weight residual 300.00 155.57 144.43 1 2.00e+01 2.50e-03 4.35e+01 ... (remaining 30446 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.109: 7688 0.109 - 0.217: 275 0.217 - 0.326: 24 0.326 - 0.435: 148 0.435 - 0.544: 24 Chirality restraints: 8159 Sorted by residual: chirality pdb=" P DT Y -72 " pdb=" OP1 DT Y -72 " pdb=" OP2 DT Y -72 " pdb=" O5' DT Y -72 " both_signs ideal model delta sigma weight residual True 2.35 -2.89 -0.54 2.00e-01 2.50e+01 7.39e+00 chirality pdb=" P DG Z -18 " pdb=" OP1 DG Z -18 " pdb=" OP2 DG Z -18 " pdb=" O5' DG Z -18 " both_signs ideal model delta sigma weight residual True 2.35 -2.87 -0.52 2.00e-01 2.50e+01 6.84e+00 chirality pdb=" P DT Y -85 " pdb=" OP1 DT Y -85 " pdb=" OP2 DT Y -85 " pdb=" O5' DT Y -85 " both_signs ideal model delta sigma weight residual True 2.35 -2.86 -0.51 2.00e-01 2.50e+01 6.62e+00 ... (remaining 8156 not shown) Planarity restraints: 7761 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' DG Y -55 " 0.059 2.00e-02 2.50e+03 2.56e-02 1.97e+01 pdb=" N9 DG Y -55 " -0.061 2.00e-02 2.50e+03 pdb=" C8 DG Y -55 " -0.005 2.00e-02 2.50e+03 pdb=" N7 DG Y -55 " -0.005 2.00e-02 2.50e+03 pdb=" C5 DG Y -55 " -0.001 2.00e-02 2.50e+03 pdb=" C6 DG Y -55 " 0.003 2.00e-02 2.50e+03 pdb=" O6 DG Y -55 " 0.021 2.00e-02 2.50e+03 pdb=" N1 DG Y -55 " 0.006 2.00e-02 2.50e+03 pdb=" C2 DG Y -55 " 0.001 2.00e-02 2.50e+03 pdb=" N2 DG Y -55 " -0.009 2.00e-02 2.50e+03 pdb=" N3 DG Y -55 " -0.005 2.00e-02 2.50e+03 pdb=" C4 DG Y -55 " -0.005 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DT Y -72 " -0.050 2.00e-02 2.50e+03 2.72e-02 1.86e+01 pdb=" N1 DT Y -72 " 0.067 2.00e-02 2.50e+03 pdb=" C2 DT Y -72 " -0.008 2.00e-02 2.50e+03 pdb=" O2 DT Y -72 " 0.009 2.00e-02 2.50e+03 pdb=" N3 DT Y -72 " -0.002 2.00e-02 2.50e+03 pdb=" C4 DT Y -72 " -0.012 2.00e-02 2.50e+03 pdb=" O4 DT Y -72 " -0.010 2.00e-02 2.50e+03 pdb=" C5 DT Y -72 " -0.003 2.00e-02 2.50e+03 pdb=" C7 DT Y -72 " 0.002 2.00e-02 2.50e+03 pdb=" C6 DT Y -72 " 0.007 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DA Y 24 " 0.048 2.00e-02 2.50e+03 2.59e-02 1.85e+01 pdb=" N9 DA Y 24 " -0.069 2.00e-02 2.50e+03 pdb=" C8 DA Y 24 " 0.012 2.00e-02 2.50e+03 pdb=" N7 DA Y 24 " -0.002 2.00e-02 2.50e+03 pdb=" C5 DA Y 24 " 0.001 2.00e-02 2.50e+03 pdb=" C6 DA Y 24 " 0.006 2.00e-02 2.50e+03 pdb=" N6 DA Y 24 " 0.009 2.00e-02 2.50e+03 pdb=" N1 DA Y 24 " 0.004 2.00e-02 2.50e+03 pdb=" C2 DA Y 24 " -0.004 2.00e-02 2.50e+03 pdb=" N3 DA Y 24 " -0.002 2.00e-02 2.50e+03 pdb=" C4 DA Y 24 " -0.003 2.00e-02 2.50e+03 ... (remaining 7758 not shown) Histogram of nonbonded interaction distances: 1.93 - 2.52: 291 2.52 - 3.12: 37489 3.12 - 3.71: 82477 3.71 - 4.31: 111370 4.31 - 4.90: 177451 Nonbonded interactions: 409078 Sorted by model distance: nonbonded pdb=" O1B ADP F 501 " pdb="MG MG F 502 " model vdw 1.929 2.170 nonbonded pdb=" O2B ADP J 501 " pdb="MG MG J 502 " model vdw 1.950 2.170 nonbonded pdb=" O1B ADP C 501 " pdb="MG MG C 503 " model vdw 1.954 2.170 nonbonded pdb=" O2B ADP H 501 " pdb="MG MG H 502 " model vdw 1.968 2.170 nonbonded pdb=" F3 BEF A1602 " pdb="MG MG A1603 " model vdw 1.981 2.120 ... (remaining 409073 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'E' and (resid 22 through 455 or resid 901 through 902)) selection = (chain 'G' and (resid 22 through 151 or resid 163 through 455 or resid 901 throu \ gh 902)) selection = (chain 'I' and (resid 22 through 151 or resid 163 through 455 or resid 901 throu \ gh 902)) } ncs_group { reference = (chain 'F' and (resid 17 through 148 or resid 153 or (resid 154 and (name N or n \ ame CA or name C or name O or name CB )) or resid 155 through 205 or resid 222 t \ hrough 459 or resid 501 through 502)) selection = (chain 'H' and (resid 17 through 148 or resid 153 through 205 or resid 222 throu \ gh 459 or resid 501 through 502)) selection = (chain 'J' and (resid 17 through 148 or resid 153 or (resid 154 and (name N or n \ ame CA or name C or name O or name CB )) or resid 155 through 459 or resid 501 t \ hrough 502)) } ncs_group { reference = (chain 'Q' and resid 16 through 120) selection = (chain 'S' and resid 16 through 120) } ncs_group { reference = chain 'R' selection = (chain 'T' and resid 36 through 126) } ncs_group { reference = (chain 'U' and resid 38 through 135) selection = chain 'W' } ncs_group { reference = chain 'V' selection = chain 'X' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.290 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.050 Extract box with map and model: 1.850 Check model and map are aligned: 0.340 Set scattering table: 0.440 Process input model: 135.030 Find NCS groups from input model: 2.440 Set up NCS constraints: 0.300 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:2.890 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 146.640 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6731 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 : 0.003 0.045 51389 Z= 0.183 Angle : 0.967 14.279 70958 Z= 0.450 Chirality : 0.076 0.544 8159 Planarity : 0.007 0.093 7761 Dihedral : 19.819 179.969 20433 Min Nonbonded Distance : 1.929 Molprobity Statistics. All-atom Clashscore : 8.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.76 % Favored : 97.24 % Rotamer: Outliers : 0.00 % Allowed : 0.45 % Favored : 99.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.62 (0.11), residues: 5263 helix: 1.00 (0.10), residues: 2558 sheet: 0.59 (0.18), residues: 776 loop : -0.32 (0.14), residues: 1929 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP A 706 HIS 0.019 0.001 HIS D 227 PHE 0.028 0.001 PHE A 764 TYR 0.024 0.002 TYR A 961 ARG 0.032 0.002 ARG V 45 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1946 residues out of total 4663 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1946 time to evaluate : 4.751 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: A 702 GLN cc_start: 0.8435 (mt0) cc_final: 0.8063 (tm-30) REVERT: A 727 LYS cc_start: 0.8912 (mttt) cc_final: 0.8679 (mppt) REVERT: A 735 LEU cc_start: 0.9125 (mt) cc_final: 0.8625 (pp) REVERT: A 737 TYR cc_start: 0.8220 (t80) cc_final: 0.7767 (t80) REVERT: A 738 LEU cc_start: 0.8844 (mt) cc_final: 0.8575 (mm) REVERT: A 743 GLU cc_start: 0.7108 (tm-30) cc_final: 0.6867 (tp30) REVERT: A 748 HIS cc_start: 0.8313 (m-70) cc_final: 0.7088 (m-70) REVERT: A 760 TRP cc_start: 0.8096 (m100) cc_final: 0.7623 (m100) REVERT: A 765 LYS cc_start: 0.8765 (mmpt) cc_final: 0.8009 (mtmt) REVERT: A 784 LYS cc_start: 0.8685 (pttp) cc_final: 0.8461 (pttp) REVERT: A 785 GLU cc_start: 0.8244 (tm-30) cc_final: 0.7945 (tm-30) REVERT: A 821 MET cc_start: 0.7837 (tmm) cc_final: 0.7637 (tmm) REVERT: A 827 HIS cc_start: 0.7470 (p90) cc_final: 0.7201 (p90) REVERT: A 828 ASN cc_start: 0.8717 (m110) cc_final: 0.8470 (m110) REVERT: A 843 PHE cc_start: 0.8193 (m-80) cc_final: 0.7819 (m-10) REVERT: A 944 LYS cc_start: 0.8833 (tttm) cc_final: 0.8619 (tttm) REVERT: A 947 HIS cc_start: 0.7343 (m90) cc_final: 0.6743 (m90) REVERT: A 955 LYS cc_start: 0.8682 (tppt) cc_final: 0.8386 (tppt) REVERT: A 961 TYR cc_start: 0.7975 (t80) cc_final: 0.6759 (t80) REVERT: A 964 PHE cc_start: 0.8181 (t80) cc_final: 0.7829 (t80) REVERT: A 965 MET cc_start: 0.8115 (ptp) cc_final: 0.7424 (ptp) REVERT: A 995 HIS cc_start: 0.8130 (t70) cc_final: 0.7825 (t70) REVERT: A 1000 GLU cc_start: 0.7926 (tt0) cc_final: 0.7550 (tm-30) REVERT: A 1013 CYS cc_start: 0.6014 (m) cc_final: 0.4932 (m) REVERT: A 1029 PHE cc_start: 0.7442 (m-80) cc_final: 0.7005 (m-80) REVERT: A 1046 VAL cc_start: 0.7162 (t) cc_final: 0.6751 (p) REVERT: A 1069 LYS cc_start: 0.8364 (mmmt) cc_final: 0.7713 (mmmt) REVERT: A 1073 GLU cc_start: 0.8719 (tt0) cc_final: 0.8285 (tt0) REVERT: A 1074 GLU cc_start: 0.7705 (mm-30) cc_final: 0.7483 (mm-30) REVERT: A 1101 ASN cc_start: 0.8350 (m-40) cc_final: 0.8136 (m110) REVERT: A 1111 LYS cc_start: 0.8675 (ttmm) cc_final: 0.8457 (ttpp) REVERT: A 1113 GLU cc_start: 0.8671 (tm-30) cc_final: 0.7555 (tm-30) REVERT: A 1117 ASP cc_start: 0.8112 (t0) cc_final: 0.7421 (m-30) REVERT: A 1123 LYS cc_start: 0.7745 (ttpp) cc_final: 0.7173 (ttmm) REVERT: A 1128 LEU cc_start: 0.8343 (mt) cc_final: 0.7840 (mm) REVERT: A 1129 ARG cc_start: 0.7759 (mtt180) cc_final: 0.7232 (mmt90) REVERT: A 1138 LYS cc_start: 0.7622 (ptmt) cc_final: 0.7090 (pttt) REVERT: A 1142 ASP cc_start: 0.8181 (t0) cc_final: 0.7944 (t0) REVERT: A 1163 ILE cc_start: 0.8134 (mt) cc_final: 0.7839 (mp) REVERT: A 1164 LYS cc_start: 0.7643 (mtmm) cc_final: 0.7192 (mtpp) REVERT: A 1168 THR cc_start: 0.7447 (t) cc_final: 0.7069 (m) REVERT: A 1169 ARG cc_start: 0.7947 (mtt-85) cc_final: 0.6572 (ttm110) REVERT: A 1172 ASP cc_start: 0.7864 (m-30) cc_final: 0.7074 (p0) REVERT: A 1173 ASN cc_start: 0.7184 (m-40) cc_final: 0.6655 (p0) REVERT: A 1176 ILE cc_start: 0.8399 (mt) cc_final: 0.8024 (mm) REVERT: A 1177 ILE cc_start: 0.8761 (mt) cc_final: 0.8404 (mt) REVERT: A 1180 PHE cc_start: 0.7148 (m-80) cc_final: 0.6800 (m-80) REVERT: A 1186 SER cc_start: 0.8350 (m) cc_final: 0.7969 (p) REVERT: A 1192 MET cc_start: 0.7327 (tpt) cc_final: 0.7124 (mmm) REVERT: A 1194 LYS cc_start: 0.8601 (mttm) cc_final: 0.8268 (mttt) REVERT: A 1201 ASP cc_start: 0.7722 (m-30) cc_final: 0.7499 (m-30) REVERT: A 1202 ASP cc_start: 0.6987 (p0) cc_final: 0.5512 (t0) REVERT: A 1211 LEU cc_start: 0.8752 (mm) cc_final: 0.8464 (pp) REVERT: A 1214 MET cc_start: 0.8623 (mtt) cc_final: 0.8156 (tpp) REVERT: A 1215 GLN cc_start: 0.7873 (tm-30) cc_final: 0.7537 (tm-30) REVERT: A 1228 GLN cc_start: 0.8184 (mt0) cc_final: 0.7717 (mt0) REVERT: A 1230 LYS cc_start: 0.8023 (mmmt) cc_final: 0.7486 (mmmt) REVERT: A 1238 LYS cc_start: 0.8412 (ptpp) cc_final: 0.8006 (ptpp) REVERT: A 1271 MET cc_start: 0.7754 (tpp) cc_final: 0.7303 (tpp) REVERT: A 1273 LYS cc_start: 0.8807 (mmtm) cc_final: 0.8185 (mmtm) REVERT: A 1276 ASP cc_start: 0.7769 (m-30) cc_final: 0.7265 (m-30) REVERT: A 1279 GLU cc_start: 0.8194 (mt-10) cc_final: 0.7991 (mt-10) REVERT: A 1282 LEU cc_start: 0.8493 (mt) cc_final: 0.8221 (tp) REVERT: A 1284 TYR cc_start: 0.8258 (t80) cc_final: 0.8039 (t80) REVERT: A 1298 ILE cc_start: 0.8387 (mp) cc_final: 0.8064 (pt) REVERT: A 1339 TYR cc_start: 0.7678 (t80) cc_final: 0.6521 (t80) REVERT: A 1347 MET cc_start: 0.8386 (tpp) cc_final: 0.7263 (tpp) REVERT: A 1349 LYS cc_start: 0.8399 (tttt) cc_final: 0.7796 (tttt) REVERT: A 1350 GLN cc_start: 0.8817 (mt0) cc_final: 0.8217 (mt0) REVERT: A 1351 CYS cc_start: 0.9283 (m) cc_final: 0.8563 (m) REVERT: A 1352 GLN cc_start: 0.8645 (tm-30) cc_final: 0.8232 (tm-30) REVERT: A 1362 ARG cc_start: 0.7860 (mtm180) cc_final: 0.7581 (mtm180) REVERT: A 1367 TYR cc_start: 0.6456 (m-80) cc_final: 0.6086 (m-10) REVERT: B 204 MET cc_start: 0.7564 (tmm) cc_final: 0.7194 (tmm) REVERT: B 306 ARG cc_start: 0.7727 (mtp85) cc_final: 0.7456 (mtp85) REVERT: B 719 TYR cc_start: 0.7226 (m-80) cc_final: 0.6729 (m-80) REVERT: B 732 GLU cc_start: 0.8437 (mp0) cc_final: 0.7936 (mp0) REVERT: C 47 LYS cc_start: 0.8588 (tppp) cc_final: 0.8354 (tppp) REVERT: C 59 ARG cc_start: 0.7439 (mtt90) cc_final: 0.7179 (mtt90) REVERT: C 106 MET cc_start: 0.6703 (mmm) cc_final: 0.6240 (mmm) REVERT: C 114 HIS cc_start: 0.8797 (m90) cc_final: 0.8590 (m-70) REVERT: C 148 ARG cc_start: 0.7875 (ptm-80) cc_final: 0.7500 (ptm-80) REVERT: C 186 ASP cc_start: 0.6962 (m-30) cc_final: 0.6747 (m-30) REVERT: C 222 PHE cc_start: 0.8055 (t80) cc_final: 0.7548 (t80) REVERT: C 223 LEU cc_start: 0.8213 (tp) cc_final: 0.7585 (tp) REVERT: C 247 ASN cc_start: 0.7749 (t0) cc_final: 0.7313 (t0) REVERT: C 249 LYS cc_start: 0.7835 (tttm) cc_final: 0.7393 (tttm) REVERT: C 273 GLU cc_start: 0.6584 (pt0) cc_final: 0.6381 (pt0) REVERT: C 311 PHE cc_start: 0.7093 (p90) cc_final: 0.6796 (p90) REVERT: C 317 PHE cc_start: 0.7799 (m-80) cc_final: 0.7442 (m-80) REVERT: C 334 ILE cc_start: 0.8136 (mt) cc_final: 0.7909 (mt) REVERT: C 346 ARG cc_start: 0.7817 (ptp-170) cc_final: 0.7094 (ttm-80) REVERT: C 365 PHE cc_start: 0.7701 (t80) cc_final: 0.6961 (t80) REVERT: C 372 GLU cc_start: 0.8858 (mm-30) cc_final: 0.7776 (mm-30) REVERT: C 375 ARG cc_start: 0.8172 (ttm110) cc_final: 0.7161 (mtm-85) REVERT: C 397 TRP cc_start: 0.7344 (t60) cc_final: 0.6505 (t60) REVERT: C 421 GLU cc_start: 0.7219 (mt-10) cc_final: 0.7005 (mt-10) REVERT: D 1 MET cc_start: 0.4774 (tpp) cc_final: 0.4511 (tpp) REVERT: D 18 TYR cc_start: 0.5026 (t80) cc_final: 0.4180 (t80) REVERT: D 103 MET cc_start: 0.7401 (ttm) cc_final: 0.6993 (tpt) REVERT: D 176 GLN cc_start: 0.8490 (mt0) cc_final: 0.8191 (mt0) REVERT: D 206 ARG cc_start: 0.7471 (ptm160) cc_final: 0.7241 (ptm-80) REVERT: D 220 MET cc_start: 0.8081 (pmm) cc_final: 0.7490 (ptm) REVERT: D 240 LEU cc_start: 0.7285 (tt) cc_final: 0.7048 (tt) REVERT: E 31 LYS cc_start: 0.8702 (mmtm) cc_final: 0.8403 (mmtp) REVERT: E 49 VAL cc_start: 0.7774 (t) cc_final: 0.7553 (p) REVERT: E 58 CYS cc_start: 0.8249 (m) cc_final: 0.7783 (m) REVERT: E 65 ILE cc_start: 0.8117 (mt) cc_final: 0.7897 (pt) REVERT: E 70 MET cc_start: 0.7092 (mmm) cc_final: 0.6572 (mmm) REVERT: E 114 GLU cc_start: 0.7143 (mt-10) cc_final: 0.5834 (mt-10) REVERT: E 116 LYS cc_start: 0.7453 (pttt) cc_final: 0.7117 (ptmt) REVERT: E 122 MET cc_start: 0.6290 (tpt) cc_final: 0.5808 (tpt) REVERT: E 141 GLU cc_start: 0.6304 (pt0) cc_final: 0.5921 (pt0) REVERT: E 147 LEU cc_start: 0.8122 (mt) cc_final: 0.7657 (mt) REVERT: E 165 HIS cc_start: 0.6239 (m90) cc_final: 0.5803 (m90) REVERT: E 187 GLU cc_start: 0.8507 (tt0) cc_final: 0.8224 (tt0) REVERT: E 188 SER cc_start: 0.8469 (m) cc_final: 0.8212 (p) REVERT: E 210 LYS cc_start: 0.7840 (tptt) cc_final: 0.7205 (tptt) REVERT: E 215 SER cc_start: 0.7888 (t) cc_final: 0.7593 (p) REVERT: E 228 GLU cc_start: 0.5468 (pt0) cc_final: 0.5222 (pt0) REVERT: E 230 VAL cc_start: 0.8154 (m) cc_final: 0.7885 (m) REVERT: E 239 LYS cc_start: 0.7422 (mttp) cc_final: 0.6913 (mttp) REVERT: E 241 LYS cc_start: 0.7578 (ttmt) cc_final: 0.7199 (ttmt) REVERT: E 251 ASP cc_start: 0.7516 (m-30) cc_final: 0.7255 (m-30) REVERT: E 268 MET cc_start: 0.7761 (tpp) cc_final: 0.7003 (tpp) REVERT: E 274 LYS cc_start: 0.7757 (ptpp) cc_final: 0.7441 (ptpp) REVERT: E 280 ILE cc_start: 0.7192 (mm) cc_final: 0.6918 (mt) REVERT: E 289 ASN cc_start: 0.7169 (m-40) cc_final: 0.6815 (m-40) REVERT: E 290 LYS cc_start: 0.7644 (mtmt) cc_final: 0.6971 (mtmt) REVERT: E 305 PRO cc_start: 0.8016 (Cg_exo) cc_final: 0.7603 (Cg_endo) REVERT: E 309 PHE cc_start: 0.7398 (t80) cc_final: 0.6834 (t80) REVERT: E 318 ILE cc_start: 0.7612 (tp) cc_final: 0.7306 (tt) REVERT: E 319 GLU cc_start: 0.8310 (mt-10) cc_final: 0.7549 (mp0) REVERT: E 326 LYS cc_start: 0.8591 (tttp) cc_final: 0.8289 (ttpt) REVERT: E 332 ILE cc_start: 0.8318 (tp) cc_final: 0.8006 (tt) REVERT: E 342 ARG cc_start: 0.6743 (mtt90) cc_final: 0.6163 (mtt-85) REVERT: E 344 MET cc_start: 0.7187 (mmm) cc_final: 0.6957 (mmm) REVERT: E 348 ARG cc_start: 0.5570 (mtm180) cc_final: 0.5065 (mtp85) REVERT: E 394 GLN cc_start: 0.6992 (mt0) cc_final: 0.6772 (mt0) REVERT: E 397 SER cc_start: 0.8696 (m) cc_final: 0.8113 (p) REVERT: E 406 MET cc_start: 0.8178 (ptp) cc_final: 0.7957 (ptm) REVERT: E 417 GLN cc_start: 0.7553 (mp10) cc_final: 0.7079 (mt0) REVERT: E 418 LEU cc_start: 0.8076 (mm) cc_final: 0.7694 (mm) REVERT: E 422 CYS cc_start: 0.8047 (m) cc_final: 0.7721 (m) REVERT: E 435 VAL cc_start: 0.7853 (m) cc_final: 0.7179 (p) REVERT: E 437 ASN cc_start: 0.7974 (m110) cc_final: 0.7579 (p0) REVERT: E 441 GLU cc_start: 0.7894 (tp30) cc_final: 0.7599 (tp30) REVERT: E 446 PHE cc_start: 0.8098 (m-80) cc_final: 0.7862 (m-80) REVERT: E 452 SER cc_start: 0.7998 (m) cc_final: 0.7500 (p) REVERT: E 454 LYS cc_start: 0.8501 (ttpp) cc_final: 0.8097 (ttpp) REVERT: F 29 LEU cc_start: 0.7262 (mt) cc_final: 0.6684 (mt) REVERT: F 44 MET cc_start: 0.7101 (mtp) cc_final: 0.6476 (mtp) REVERT: F 51 ARG cc_start: 0.8293 (mtm110) cc_final: 0.7852 (ptp-110) REVERT: F 52 ARG cc_start: 0.8723 (ttt90) cc_final: 0.8239 (tpp80) REVERT: F 59 LYS cc_start: 0.8007 (mmmt) cc_final: 0.7456 (mmmm) REVERT: F 60 MET cc_start: 0.7393 (ttm) cc_final: 0.7115 (ttm) REVERT: F 72 LEU cc_start: 0.7039 (tt) cc_final: 0.6475 (mp) REVERT: F 81 LYS cc_start: 0.7984 (ptpp) cc_final: 0.7707 (mtmt) REVERT: F 86 MET cc_start: 0.7301 (mmp) cc_final: 0.6515 (mmp) REVERT: F 90 GLN cc_start: 0.8129 (mm-40) cc_final: 0.7613 (mm110) REVERT: F 94 LYS cc_start: 0.8530 (mmtt) cc_final: 0.8159 (mmtt) REVERT: F 129 ILE cc_start: 0.8168 (mt) cc_final: 0.7834 (mm) REVERT: F 155 GLN cc_start: 0.6702 (tt0) cc_final: 0.6405 (tt0) REVERT: F 165 MET cc_start: 0.8378 (ptm) cc_final: 0.7845 (ptp) REVERT: F 189 VAL cc_start: 0.7862 (t) cc_final: 0.6860 (p) REVERT: F 215 MET cc_start: 0.3604 (tpt) cc_final: 0.3009 (tpt) REVERT: F 243 GLU cc_start: 0.8006 (mt-10) cc_final: 0.6870 (mt-10) REVERT: F 246 VAL cc_start: 0.7963 (t) cc_final: 0.7564 (p) REVERT: F 247 ILE cc_start: 0.8077 (mt) cc_final: 0.7769 (mm) REVERT: F 258 PHE cc_start: 0.8266 (m-80) cc_final: 0.7882 (m-80) REVERT: F 265 ILE cc_start: 0.8113 (mt) cc_final: 0.7869 (mm) REVERT: F 275 THR cc_start: 0.8609 (m) cc_final: 0.8270 (p) REVERT: F 276 LYS cc_start: 0.8576 (tppt) cc_final: 0.8165 (ttmt) REVERT: F 281 LYS cc_start: 0.8734 (tttt) cc_final: 0.8420 (tttm) REVERT: F 288 ILE cc_start: 0.8168 (mt) cc_final: 0.7862 (tt) REVERT: F 294 PHE cc_start: 0.6708 (t80) cc_final: 0.6113 (t80) REVERT: F 295 ILE cc_start: 0.7427 (mt) cc_final: 0.7216 (mm) REVERT: F 297 GLU cc_start: 0.7245 (mm-30) cc_final: 0.6986 (mm-30) REVERT: F 300 MET cc_start: 0.7871 (mmm) cc_final: 0.7559 (mmm) REVERT: F 302 ASP cc_start: 0.7053 (t0) cc_final: 0.6692 (t70) REVERT: F 311 ARG cc_start: 0.8063 (mtp85) cc_final: 0.7403 (mmm-85) REVERT: F 319 PRO cc_start: 0.8729 (Cg_endo) cc_final: 0.8489 (Cg_exo) REVERT: F 322 MET cc_start: 0.6776 (ptm) cc_final: 0.6290 (ptm) REVERT: F 327 ARG cc_start: 0.7056 (mmm160) cc_final: 0.6680 (ttm-80) REVERT: F 352 ILE cc_start: 0.8019 (pt) cc_final: 0.7801 (mm) REVERT: F 353 ILE cc_start: 0.8103 (mt) cc_final: 0.7704 (tp) REVERT: F 358 SER cc_start: 0.7778 (m) cc_final: 0.7539 (p) REVERT: F 363 GLU cc_start: 0.7976 (mt-10) cc_final: 0.7690 (mt-10) REVERT: F 365 LYS cc_start: 0.8470 (ttmm) cc_final: 0.7949 (ttmm) REVERT: F 373 GLN cc_start: 0.8799 (mt0) cc_final: 0.8575 (mt0) REVERT: F 396 LEU cc_start: 0.8355 (tp) cc_final: 0.8114 (tp) REVERT: F 397 ARG cc_start: 0.7410 (mtm-85) cc_final: 0.6082 (mtm-85) REVERT: F 407 GLN cc_start: 0.8155 (tm-30) cc_final: 0.7713 (tm-30) REVERT: F 409 ILE cc_start: 0.8712 (mt) cc_final: 0.8415 (mt) REVERT: F 411 MET cc_start: 0.8270 (mmm) cc_final: 0.7593 (mmm) REVERT: F 439 TYR cc_start: 0.7448 (t80) cc_final: 0.5803 (t80) REVERT: F 443 ASN cc_start: 0.7984 (m-40) cc_final: 0.7379 (m-40) REVERT: F 448 ILE cc_start: 0.7777 (mt) cc_final: 0.7575 (mt) REVERT: G 27 HIS cc_start: 0.6591 (m90) cc_final: 0.6341 (m170) REVERT: G 49 VAL cc_start: 0.8658 (t) cc_final: 0.8338 (m) REVERT: G 69 LYS cc_start: 0.7040 (mtpp) cc_final: 0.6788 (mtpp) REVERT: G 90 LEU cc_start: 0.8216 (mm) cc_final: 0.7941 (mt) REVERT: G 100 VAL cc_start: 0.7933 (t) cc_final: 0.7708 (p) REVERT: G 105 LEU cc_start: 0.7656 (tp) cc_final: 0.7371 (tp) REVERT: G 110 LEU cc_start: 0.8760 (mm) cc_final: 0.8224 (pp) REVERT: G 113 VAL cc_start: 0.7861 (t) cc_final: 0.7323 (m) REVERT: G 116 LYS cc_start: 0.7690 (pttt) cc_final: 0.7477 (ttpt) REVERT: G 122 MET cc_start: 0.7869 (tpp) cc_final: 0.7395 (tpp) REVERT: G 124 ASN cc_start: 0.8555 (m-40) cc_final: 0.8134 (m110) REVERT: G 131 LEU cc_start: 0.7526 (tp) cc_final: 0.7059 (mm) REVERT: G 132 ARG cc_start: 0.7333 (ttm110) cc_final: 0.6504 (mtt-85) REVERT: G 133 ILE cc_start: 0.8553 (mt) cc_final: 0.8337 (tp) REVERT: G 134 LYS cc_start: 0.8686 (mtmm) cc_final: 0.8320 (mtmm) REVERT: G 167 ILE cc_start: 0.6076 (mt) cc_final: 0.5837 (mt) REVERT: G 181 LEU cc_start: 0.7390 (mt) cc_final: 0.7037 (mt) REVERT: G 191 ARG cc_start: 0.8640 (ttp-170) cc_final: 0.8123 (ttp-110) REVERT: G 193 LYS cc_start: 0.7923 (ptpp) cc_final: 0.7634 (ptpp) REVERT: G 210 LYS cc_start: 0.6995 (tppt) cc_final: 0.6603 (tppt) REVERT: G 222 PHE cc_start: 0.6866 (m-80) cc_final: 0.6411 (m-80) REVERT: G 233 PRO cc_start: 0.8084 (Cg_exo) cc_final: 0.7878 (Cg_endo) REVERT: G 238 HIS cc_start: 0.6471 (t-90) cc_final: 0.6218 (t70) REVERT: G 251 ASP cc_start: 0.7397 (m-30) cc_final: 0.7152 (m-30) REVERT: G 260 GLN cc_start: 0.6691 (tp40) cc_final: 0.6318 (tp40) REVERT: G 267 SER cc_start: 0.8272 (m) cc_final: 0.7662 (p) REVERT: G 268 MET cc_start: 0.8098 (mtp) cc_final: 0.7512 (mtp) REVERT: G 271 GLN cc_start: 0.8365 (mt0) cc_final: 0.7841 (mt0) REVERT: G 284 LEU cc_start: 0.8659 (tp) cc_final: 0.8359 (tp) REVERT: G 285 ARG cc_start: 0.8173 (mtt-85) cc_final: 0.7437 (mtp85) REVERT: G 289 ASN cc_start: 0.7972 (m-40) cc_final: 0.7602 (m-40) REVERT: G 292 VAL cc_start: 0.8276 (t) cc_final: 0.8066 (p) REVERT: G 295 TYR cc_start: 0.7798 (m-80) cc_final: 0.7551 (m-80) REVERT: G 298 GLN cc_start: 0.8535 (mt0) cc_final: 0.8171 (mm-40) REVERT: G 314 ASN cc_start: 0.8016 (p0) cc_final: 0.7500 (t0) REVERT: G 315 MET cc_start: 0.7220 (mmp) cc_final: 0.6833 (mmt) REVERT: G 316 LEU cc_start: 0.7151 (mt) cc_final: 0.6613 (mp) REVERT: G 318 ILE cc_start: 0.7685 (tp) cc_final: 0.7406 (mt) REVERT: G 319 GLU cc_start: 0.8279 (mt-10) cc_final: 0.7987 (mt-10) REVERT: G 321 PHE cc_start: 0.8224 (m-80) cc_final: 0.7660 (m-80) REVERT: G 325 ASN cc_start: 0.8002 (m-40) cc_final: 0.7797 (m-40) REVERT: G 337 VAL cc_start: 0.5629 (t) cc_final: 0.5330 (m) REVERT: G 347 VAL cc_start: 0.6769 (t) cc_final: 0.6489 (m) REVERT: G 354 ILE cc_start: 0.7657 (mt) cc_final: 0.7455 (tp) REVERT: G 362 ASP cc_start: 0.7859 (m-30) cc_final: 0.7117 (p0) REVERT: G 365 ASP cc_start: 0.6723 (t0) cc_final: 0.5826 (t0) REVERT: G 371 ARG cc_start: 0.6326 (mtm110) cc_final: 0.5852 (mtm180) REVERT: G 377 LYS cc_start: 0.8487 (ttmt) cc_final: 0.8153 (ttmt) REVERT: G 381 ARG cc_start: 0.7941 (ttt-90) cc_final: 0.7221 (mtp85) REVERT: G 386 ARG cc_start: 0.8312 (mtp85) cc_final: 0.8057 (mtp85) REVERT: G 387 ARG cc_start: 0.8324 (tpt170) cc_final: 0.7424 (tpp-160) REVERT: G 394 GLN cc_start: 0.7713 (mp10) cc_final: 0.7459 (mp10) REVERT: G 400 LEU cc_start: 0.8637 (tp) cc_final: 0.8428 (tp) REVERT: G 401 ASP cc_start: 0.7625 (m-30) cc_final: 0.7152 (m-30) REVERT: G 402 LEU cc_start: 0.7575 (tp) cc_final: 0.6720 (tt) REVERT: G 406 MET cc_start: 0.8296 (mtm) cc_final: 0.7691 (mtm) REVERT: G 409 GLU cc_start: 0.8089 (tt0) cc_final: 0.7858 (tt0) REVERT: G 412 LEU cc_start: 0.8112 (tp) cc_final: 0.7773 (pt) REVERT: G 419 LEU cc_start: 0.7975 (mt) cc_final: 0.7606 (mt) REVERT: H 20 ILE cc_start: 0.6768 (mm) cc_final: 0.6532 (mm) REVERT: H 47 GLN cc_start: 0.6911 (mm-40) cc_final: 0.6346 (mm-40) REVERT: H 81 LYS cc_start: 0.9004 (mtmt) cc_final: 0.8707 (mtmm) REVERT: H 86 MET cc_start: 0.7251 (mmp) cc_final: 0.7042 (mmp) REVERT: H 108 SER cc_start: 0.7799 (t) cc_final: 0.7390 (p) REVERT: H 113 LYS cc_start: 0.7932 (mtmm) cc_final: 0.7413 (mtmm) REVERT: H 117 LEU cc_start: 0.8395 (mt) cc_final: 0.8043 (mt) REVERT: H 127 ILE cc_start: 0.7228 (mm) cc_final: 0.6993 (mp) REVERT: H 130 LYS cc_start: 0.7351 (mtmm) cc_final: 0.7128 (mtmm) REVERT: H 131 GLU cc_start: 0.7099 (tt0) cc_final: 0.6787 (tt0) REVERT: H 144 GLN cc_start: 0.7177 (tt0) cc_final: 0.6711 (pp30) REVERT: H 161 LYS cc_start: 0.7721 (ptmt) cc_final: 0.7498 (ptmt) REVERT: H 174 LYS cc_start: 0.8618 (mtpp) cc_final: 0.8056 (mtpp) REVERT: H 198 LYS cc_start: 0.7456 (tptp) cc_final: 0.6974 (tptp) REVERT: H 223 GLN cc_start: 0.7097 (mt0) cc_final: 0.6714 (mp10) REVERT: H 243 GLU cc_start: 0.6915 (mt-10) cc_final: 0.6175 (mt-10) REVERT: H 244 ILE cc_start: 0.8364 (mt) cc_final: 0.8124 (tt) REVERT: H 247 ILE cc_start: 0.8230 (mt) cc_final: 0.7832 (mm) REVERT: H 255 LEU cc_start: 0.8516 (mt) cc_final: 0.8131 (pp) REVERT: H 258 PHE cc_start: 0.7611 (m-80) cc_final: 0.7235 (m-10) REVERT: H 270 ARG cc_start: 0.8100 (mtt-85) cc_final: 0.6746 (mtt-85) REVERT: H 271 ASP cc_start: 0.8097 (m-30) cc_final: 0.7709 (m-30) REVERT: H 293 LEU cc_start: 0.7724 (tp) cc_final: 0.7193 (tp) REVERT: H 300 MET cc_start: 0.7698 (tpp) cc_final: 0.6737 (mmp) REVERT: H 301 LEU cc_start: 0.8089 (mp) cc_final: 0.7629 (mt) REVERT: H 311 ARG cc_start: 0.7879 (tpt90) cc_final: 0.7523 (tpt90) REVERT: H 314 GLU cc_start: 0.7710 (mt-10) cc_final: 0.7318 (mt-10) REVERT: H 320 ILE cc_start: 0.8282 (mt) cc_final: 0.7999 (mm) REVERT: H 332 THR cc_start: 0.6697 (m) cc_final: 0.6430 (m) REVERT: H 349 ASP cc_start: 0.8019 (t0) cc_final: 0.7663 (t0) REVERT: H 355 THR cc_start: 0.8349 (p) cc_final: 0.8080 (t) REVERT: H 359 TYR cc_start: 0.7104 (m-80) cc_final: 0.6678 (m-10) REVERT: H 389 LYS cc_start: 0.8391 (tttm) cc_final: 0.7148 (ttpp) REVERT: H 390 THR cc_start: 0.7527 (p) cc_final: 0.7113 (t) REVERT: H 393 GLU cc_start: 0.7164 (mt-10) cc_final: 0.6722 (mt-10) REVERT: H 397 ARG cc_start: 0.7847 (mtt180) cc_final: 0.7575 (mtt-85) REVERT: H 408 GLN cc_start: 0.8601 (mm-40) cc_final: 0.8057 (mm-40) REVERT: H 418 VAL cc_start: 0.6645 (m) cc_final: 0.6188 (p) REVERT: H 422 ASP cc_start: 0.8350 (m-30) cc_final: 0.8106 (m-30) REVERT: H 424 LYS cc_start: 0.8531 (mmtp) cc_final: 0.8093 (mtmm) REVERT: H 436 SER cc_start: 0.8914 (t) cc_final: 0.8501 (p) REVERT: H 438 LYS cc_start: 0.8587 (ttmt) cc_final: 0.8218 (ttmt) REVERT: H 441 GLN cc_start: 0.8310 (mt0) cc_final: 0.7944 (mt0) REVERT: I 56 GLU cc_start: 0.8062 (mt-10) cc_final: 0.7245 (mt-10) REVERT: I 61 ILE cc_start: 0.8555 (mm) cc_final: 0.8340 (pt) REVERT: I 68 LYS cc_start: 0.8101 (mtmm) cc_final: 0.7739 (ptmt) REVERT: I 85 LYS cc_start: 0.7869 (mtmm) cc_final: 0.7411 (mttt) REVERT: I 92 ILE cc_start: 0.8851 (mt) cc_final: 0.8523 (mt) REVERT: I 93 SER cc_start: 0.7850 (p) cc_final: 0.7444 (m) REVERT: I 102 PHE cc_start: 0.6877 (t80) cc_final: 0.5969 (t80) REVERT: I 121 LEU cc_start: 0.8460 (tp) cc_final: 0.8189 (tp) REVERT: I 134 LYS cc_start: 0.8034 (pttm) cc_final: 0.7765 (pttm) REVERT: I 179 LEU cc_start: 0.7608 (mt) cc_final: 0.7407 (mm) REVERT: I 181 LEU cc_start: 0.6917 (mt) cc_final: 0.6686 (mt) REVERT: I 185 ILE cc_start: 0.8303 (mm) cc_final: 0.8075 (mp) REVERT: I 187 GLU cc_start: 0.8411 (mt-10) cc_final: 0.8004 (mm-30) REVERT: I 192 GLU cc_start: 0.7336 (mm-30) cc_final: 0.6776 (mm-30) REVERT: I 199 VAL cc_start: 0.7034 (t) cc_final: 0.6672 (p) REVERT: I 202 ILE cc_start: 0.8124 (mt) cc_final: 0.7672 (mm) REVERT: I 238 HIS cc_start: 0.6405 (t70) cc_final: 0.6160 (t-170) REVERT: I 239 LYS cc_start: 0.6927 (ptpp) cc_final: 0.6711 (ptpp) REVERT: I 250 HIS cc_start: 0.7641 (t70) cc_final: 0.7198 (t70) REVERT: I 252 LEU cc_start: 0.8934 (mt) cc_final: 0.8668 (mm) REVERT: I 268 MET cc_start: 0.8493 (ttp) cc_final: 0.8088 (ttp) REVERT: I 269 MET cc_start: 0.7203 (mmp) cc_final: 0.6793 (mmp) REVERT: I 279 GLU cc_start: 0.7513 (pt0) cc_final: 0.7276 (pt0) REVERT: I 283 LYS cc_start: 0.7891 (ttpt) cc_final: 0.7680 (ttmm) REVERT: I 288 VAL cc_start: 0.8027 (t) cc_final: 0.7616 (p) REVERT: I 289 ASN cc_start: 0.8168 (m-40) cc_final: 0.7894 (m-40) REVERT: I 290 LYS cc_start: 0.8815 (mttp) cc_final: 0.8554 (mtpp) REVERT: I 292 VAL cc_start: 0.8453 (t) cc_final: 0.8152 (p) REVERT: I 294 LYS cc_start: 0.8506 (ttpp) cc_final: 0.8297 (mtpp) REVERT: I 303 LEU cc_start: 0.7998 (tp) cc_final: 0.7435 (pp) REVERT: I 319 GLU cc_start: 0.7757 (mt-10) cc_final: 0.7530 (mt-10) REVERT: I 338 LEU cc_start: 0.6594 (mt) cc_final: 0.6174 (mm) REVERT: I 344 MET cc_start: 0.5565 (mmm) cc_final: 0.5243 (mmm) REVERT: I 370 VAL cc_start: 0.8364 (t) cc_final: 0.8109 (p) REVERT: I 391 GLU cc_start: 0.7979 (tt0) cc_final: 0.7607 (mm-30) REVERT: I 406 MET cc_start: 0.8321 (ttm) cc_final: 0.8081 (ttp) REVERT: I 425 LEU cc_start: 0.8453 (mp) cc_final: 0.7762 (tt) REVERT: I 441 GLU cc_start: 0.8034 (tp30) cc_final: 0.7777 (tp30) REVERT: I 444 LEU cc_start: 0.8755 (mm) cc_final: 0.8522 (mt) REVERT: I 451 ARG cc_start: 0.7740 (mtm-85) cc_final: 0.7154 (ptm160) REVERT: J 19 LEU cc_start: 0.6958 (mt) cc_final: 0.6665 (mt) REVERT: J 23 HIS cc_start: 0.6803 (m-70) cc_final: 0.6526 (m170) REVERT: J 44 MET cc_start: 0.6912 (mtp) cc_final: 0.6688 (mtp) REVERT: J 47 GLN cc_start: 0.7744 (mm-40) cc_final: 0.7441 (mm-40) REVERT: J 52 ARG cc_start: 0.7933 (tpt-90) cc_final: 0.7236 (tpt-90) REVERT: J 59 LYS cc_start: 0.8643 (mmtp) cc_final: 0.8071 (tppt) REVERT: J 63 ASN cc_start: 0.7909 (m-40) cc_final: 0.7703 (m110) REVERT: J 72 LEU cc_start: 0.8226 (tp) cc_final: 0.7662 (mm) REVERT: J 117 LEU cc_start: 0.8562 (mt) cc_final: 0.8252 (mt) REVERT: J 123 LYS cc_start: 0.7820 (mttp) cc_final: 0.7546 (mtmt) REVERT: J 125 ILE cc_start: 0.7624 (mm) cc_final: 0.7022 (tp) REVERT: J 129 ILE cc_start: 0.7550 (mt) cc_final: 0.7082 (tp) REVERT: J 136 ILE cc_start: 0.7576 (pt) cc_final: 0.7342 (pt) REVERT: J 139 GLU cc_start: 0.7538 (tt0) cc_final: 0.7169 (tt0) REVERT: J 144 GLN cc_start: 0.7813 (tt0) cc_final: 0.7460 (tt0) REVERT: J 157 LYS cc_start: 0.6402 (mttm) cc_final: 0.5744 (mttm) REVERT: J 169 TYR cc_start: 0.7557 (m-80) cc_final: 0.7314 (m-80) REVERT: J 175 MET cc_start: 0.8396 (tpp) cc_final: 0.7784 (mmm) REVERT: J 241 LEU cc_start: 0.8568 (mt) cc_final: 0.8290 (mt) REVERT: J 243 GLU cc_start: 0.7468 (mt-10) cc_final: 0.6945 (mt-10) REVERT: J 244 ILE cc_start: 0.8537 (mt) cc_final: 0.8282 (pt) REVERT: J 258 PHE cc_start: 0.7552 (m-80) cc_final: 0.7352 (m-80) REVERT: J 261 ASP cc_start: 0.7127 (p0) cc_final: 0.6915 (p0) REVERT: J 266 ARG cc_start: 0.7030 (mtm-85) cc_final: 0.6574 (mtm-85) REVERT: J 271 ASP cc_start: 0.7636 (m-30) cc_final: 0.7251 (m-30) REVERT: J 272 GLN cc_start: 0.8168 (mt0) cc_final: 0.7945 (mt0) REVERT: J 289 VAL cc_start: 0.7965 (t) cc_final: 0.7729 (m) REVERT: J 292 VAL cc_start: 0.7450 (t) cc_final: 0.7022 (m) REVERT: J 294 PHE cc_start: 0.7013 (t80) cc_final: 0.6408 (t80) REVERT: J 309 ILE cc_start: 0.8637 (mt) cc_final: 0.8285 (mm) REVERT: J 310 ASN cc_start: 0.8097 (m-40) cc_final: 0.7601 (m-40) REVERT: J 311 ARG cc_start: 0.8228 (tpt-90) cc_final: 0.7242 (tpt-90) REVERT: J 313 LEU cc_start: 0.8438 (mt) cc_final: 0.8162 (mt) REVERT: J 314 GLU cc_start: 0.8054 (mt-10) cc_final: 0.7390 (mt-10) REVERT: J 337 TYR cc_start: 0.7933 (p90) cc_final: 0.7610 (p90) REVERT: J 362 GLN cc_start: 0.8195 (mp10) cc_final: 0.7874 (mp10) REVERT: J 374 GLU cc_start: 0.7817 (tp30) cc_final: 0.6648 (tp30) REVERT: J 389 LYS cc_start: 0.7739 (ptmm) cc_final: 0.7516 (tptt) REVERT: J 390 THR cc_start: 0.8643 (m) cc_final: 0.8311 (p) REVERT: J 393 GLU cc_start: 0.7604 (mt-10) cc_final: 0.7342 (mt-10) REVERT: J 403 ILE cc_start: 0.8137 (mt) cc_final: 0.7791 (mm) REVERT: J 411 MET cc_start: 0.8031 (mtt) cc_final: 0.7675 (ttp) REVERT: J 414 LYS cc_start: 0.8346 (mptt) cc_final: 0.8013 (mptt) REVERT: J 422 ASP cc_start: 0.7628 (m-30) cc_final: 0.7374 (t0) REVERT: J 424 LYS cc_start: 0.8457 (mttt) cc_final: 0.8200 (mtmm) REVERT: J 431 LEU cc_start: 0.7790 (mp) cc_final: 0.7378 (mp) REVERT: J 435 ARG cc_start: 0.7440 (mtm110) cc_final: 0.7116 (mtm110) REVERT: J 438 LYS cc_start: 0.8452 (tmtt) cc_final: 0.8221 (mmtm) REVERT: J 440 VAL cc_start: 0.7981 (t) cc_final: 0.7566 (m) REVERT: J 450 ASP cc_start: 0.7777 (t70) cc_final: 0.7230 (t0) REVERT: J 451 GLN cc_start: 0.8017 (mm-40) cc_final: 0.7552 (mm-40) REVERT: J 457 SER cc_start: 0.7264 (m) cc_final: 0.6958 (t) REVERT: K 160 MET cc_start: 0.7275 (mtp) cc_final: 0.6974 (mtp) REVERT: K 182 LYS cc_start: 0.8662 (pttp) cc_final: 0.8284 (pttp) REVERT: K 467 TYR cc_start: 0.7500 (m-80) cc_final: 0.6679 (m-80) REVERT: K 471 LYS cc_start: 0.8840 (pttp) cc_final: 0.8319 (tmtt) REVERT: K 507 LYS cc_start: 0.8666 (mmpt) cc_final: 0.8443 (mmpt) REVERT: K 513 LYS cc_start: 0.9121 (tmtt) cc_final: 0.8782 (tmtt) REVERT: K 547 MET cc_start: 0.5958 (mtp) cc_final: 0.5747 (mtp) REVERT: K 574 LYS cc_start: 0.9305 (mptt) cc_final: 0.9057 (mmtm) REVERT: K 576 MET cc_start: 0.8598 (mtp) cc_final: 0.8363 (mmm) REVERT: K 603 LEU cc_start: 0.8282 (tp) cc_final: 0.7891 (tp) REVERT: K 609 PHE cc_start: 0.7561 (t80) cc_final: 0.7172 (t80) REVERT: Q 34 LEU cc_start: 0.8881 (tp) cc_final: 0.8523 (pp) REVERT: Q 35 LEU cc_start: 0.8687 (mt) cc_final: 0.8236 (mt) REVERT: Q 56 LEU cc_start: 0.8881 (mt) cc_final: 0.8668 (mt) REVERT: Q 59 LEU cc_start: 0.8491 (mm) cc_final: 0.8231 (mt) REVERT: Q 62 GLU cc_start: 0.8441 (tp30) cc_final: 0.7611 (tp30) REVERT: Q 66 LEU cc_start: 0.8394 (mt) cc_final: 0.8104 (mt) REVERT: Q 85 GLN cc_start: 0.7596 (tm-30) cc_final: 0.7126 (tm-30) REVERT: Q 86 LEU cc_start: 0.7989 (mt) cc_final: 0.7687 (mt) REVERT: Q 89 ARG cc_start: 0.7472 (mmp80) cc_final: 0.7265 (mmp80) REVERT: Q 94 LEU cc_start: 0.8353 (mm) cc_final: 0.8107 (mp) REVERT: Q 105 GLN cc_start: 0.7659 (mp10) cc_final: 0.7105 (mp10) REVERT: Q 115 ASN cc_start: 0.7931 (m110) cc_final: 0.7544 (m110) REVERT: R 57 ILE cc_start: 0.8533 (tt) cc_final: 0.7768 (pt) REVERT: R 68 PHE cc_start: 0.8401 (t80) cc_final: 0.8096 (t80) REVERT: R 71 ASP cc_start: 0.8887 (t70) cc_final: 0.8577 (t0) REVERT: R 73 PHE cc_start: 0.9014 (t80) cc_final: 0.8577 (t80) REVERT: R 75 ARG cc_start: 0.8255 (mtp180) cc_final: 0.8025 (mtp85) REVERT: R 86 TYR cc_start: 0.6776 (m-80) cc_final: 0.6296 (m-80) REVERT: R 92 ILE cc_start: 0.8315 (mm) cc_final: 0.7874 (tp) REVERT: R 112 HIS cc_start: 0.7829 (m90) cc_final: 0.7168 (m90) REVERT: R 119 ARG cc_start: 0.8858 (mtt-85) cc_final: 0.8262 (mtt-85) REVERT: S 26 PHE cc_start: 0.8390 (m-10) cc_final: 0.7920 (m-10) REVERT: S 34 LEU cc_start: 0.8783 (mt) cc_final: 0.8568 (mt) REVERT: S 37 ARG cc_start: 0.8133 (mtt-85) cc_final: 0.7658 (mtt-85) REVERT: S 58 TYR cc_start: 0.7397 (t80) cc_final: 0.7185 (t80) REVERT: S 62 GLU cc_start: 0.7348 (mp0) cc_final: 0.7098 (mp0) REVERT: S 84 LEU cc_start: 0.8408 (tt) cc_final: 0.8050 (tt) REVERT: S 86 LEU cc_start: 0.8830 (mm) cc_final: 0.8608 (mm) REVERT: S 105 GLN cc_start: 0.6577 (mp10) cc_final: 0.6111 (mp10) REVERT: S 109 LEU cc_start: 0.8502 (mm) cc_final: 0.8243 (mm) REVERT: S 113 HIS cc_start: 0.7489 (t-90) cc_final: 0.7150 (t70) REVERT: T 46 LYS cc_start: 0.9153 (mttt) cc_final: 0.8598 (mttt) REVERT: T 48 LEU cc_start: 0.8718 (tp) cc_final: 0.8483 (tp) REVERT: T 52 HIS cc_start: 0.6762 (m-70) cc_final: 0.6385 (m-70) REVERT: T 55 THR cc_start: 0.7845 (t) cc_final: 0.7625 (t) REVERT: T 60 LYS cc_start: 0.8261 (tptp) cc_final: 0.7666 (tptp) REVERT: T 66 ASN cc_start: 0.7964 (t0) cc_final: 0.7252 (t0) REVERT: T 70 ASN cc_start: 0.7959 (m110) cc_final: 0.7229 (m-40) REVERT: T 74 GLU cc_start: 0.8531 (mt-10) cc_final: 0.8326 (mt-10) REVERT: T 82 LYS cc_start: 0.8838 (mttp) cc_final: 0.8242 (mtmm) REVERT: T 86 TYR cc_start: 0.8198 (m-80) cc_final: 0.7934 (m-80) REVERT: T 96 GLU cc_start: 0.7849 (mm-30) cc_final: 0.7568 (mm-30) REVERT: T 98 GLN cc_start: 0.8332 (tt0) cc_final: 0.7550 (tp40) REVERT: T 102 ARG cc_start: 0.8399 (mmt180) cc_final: 0.7969 (mmt180) REVERT: T 109 LEU cc_start: 0.8168 (tp) cc_final: 0.7687 (mt) REVERT: T 111 LYS cc_start: 0.8564 (ttpp) cc_final: 0.8216 (ttpp) REVERT: T 123 LYS cc_start: 0.8135 (ttpp) cc_final: 0.7891 (ttpp) REVERT: U 70 LEU cc_start: 0.8283 (mp) cc_final: 0.7949 (mm) REVERT: U 72 ARG cc_start: 0.7908 (mmm-85) cc_final: 0.7692 (mmt180) REVERT: U 82 LEU cc_start: 0.7928 (mt) cc_final: 0.7621 (mt) REVERT: U 92 LEU cc_start: 0.8670 (mt) cc_final: 0.8432 (mt) REVERT: U 93 GLN cc_start: 0.8223 (tt0) cc_final: 0.7675 (tm-30) REVERT: U 120 MET cc_start: 0.6258 (mtt) cc_final: 0.5987 (mtt) REVERT: U 126 LEU cc_start: 0.8675 (tp) cc_final: 0.8451 (tp) REVERT: U 129 ARG cc_start: 0.8065 (ttt90) cc_final: 0.7631 (ttt90) REVERT: V 27 GLN cc_start: 0.7994 (tp-100) cc_final: 0.7378 (tp-100) REVERT: V 52 GLU cc_start: 0.7381 (mp0) cc_final: 0.7131 (mp0) REVERT: V 55 ARG cc_start: 0.7956 (mtt180) cc_final: 0.7658 (mtt180) REVERT: V 59 LYS cc_start: 0.8676 (tptm) cc_final: 0.8055 (tttp) REVERT: V 61 PHE cc_start: 0.8363 (t80) cc_final: 0.8046 (t80) REVERT: V 63 GLU cc_start: 0.8474 (mt-10) cc_final: 0.7902 (mt-10) REVERT: V 64 ASN cc_start: 0.8073 (m-40) cc_final: 0.7584 (m-40) REVERT: V 66 ILE cc_start: 0.8730 (mt) cc_final: 0.8389 (tt) REVERT: V 84 MET cc_start: 0.7861 (mmp) cc_final: 0.7472 (mmp) REVERT: V 98 TYR cc_start: 0.7664 (m-10) cc_final: 0.7000 (m-80) REVERT: W 49 ARG cc_start: 0.7884 (ttm-80) cc_final: 0.7599 (ttm-80) REVERT: W 56 LYS cc_start: 0.7765 (mttt) cc_final: 0.7562 (mttt) REVERT: W 64 LYS cc_start: 0.8064 (mtmm) cc_final: 0.7856 (mtmm) REVERT: W 68 GLN cc_start: 0.8708 (tt0) cc_final: 0.8360 (tt0) REVERT: W 69 ARG cc_start: 0.8491 (mtm180) cc_final: 0.7838 (mtm-85) REVERT: W 74 ILE cc_start: 0.8863 (mt) cc_final: 0.8657 (mt) REVERT: W 90 MET cc_start: 0.7663 (mmp) cc_final: 0.6987 (mmp) REVERT: W 93 GLN cc_start: 0.7724 (tm-30) cc_final: 0.7013 (pp30) REVERT: W 103 LEU cc_start: 0.8179 (mm) cc_final: 0.7975 (mm) REVERT: W 108 ASN cc_start: 0.8819 (t0) cc_final: 0.8550 (t0) REVERT: W 112 ILE cc_start: 0.8450 (tt) cc_final: 0.8235 (tt) REVERT: W 118 THR cc_start: 0.7378 (t) cc_final: 0.7147 (t) REVERT: W 126 LEU cc_start: 0.9075 (tp) cc_final: 0.8708 (tp) REVERT: W 130 ILE cc_start: 0.9260 (mt) cc_final: 0.9016 (mm) REVERT: X 27 GLN cc_start: 0.8248 (tp-100) cc_final: 0.7932 (tp-100) REVERT: X 37 LEU cc_start: 0.8009 (mt) cc_final: 0.7682 (mm) REVERT: X 52 GLU cc_start: 0.7635 (tm-30) cc_final: 0.7171 (tm-30) REVERT: X 59 LYS cc_start: 0.8900 (pttt) cc_final: 0.8313 (pttt) REVERT: X 64 ASN cc_start: 0.8923 (m-40) cc_final: 0.8647 (m110) REVERT: X 75 HIS cc_start: 0.8434 (t70) cc_final: 0.7806 (t70) REVERT: X 92 ARG cc_start: 0.8573 (tpt90) cc_final: 0.8277 (mmm160) REVERT: X 96 THR cc_start: 0.7904 (m) cc_final: 0.7681 (p) outliers start: 0 outliers final: 0 residues processed: 1946 average time/residue: 0.7220 time to fit residues: 2252.7028 Evaluate side-chains 1767 residues out of total 4663 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1767 time to evaluate : 4.896 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 562 random chunks: chunk 474 optimal weight: 3.9990 chunk 425 optimal weight: 0.5980 chunk 236 optimal weight: 0.0980 chunk 145 optimal weight: 4.9990 chunk 287 optimal weight: 4.9990 chunk 227 optimal weight: 1.9990 chunk 440 optimal weight: 5.9990 chunk 170 optimal weight: 0.7980 chunk 267 optimal weight: 0.0170 chunk 327 optimal weight: 2.9990 chunk 510 optimal weight: 0.9980 overall best weight: 0.5018 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1070 ASN A1283 ASN A1285 HIS ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 235 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 106 ASN E 29 HIS E 51 GLN E 165 HIS ** F 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 248 ASN G 51 GLN G 250 HIS H 23 HIS H 252 GLN ** H 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 453 ASN ** I 238 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 440 ASN J 119 GLN J 248 ASN J 407 GLN ** K 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 113 HIS ** R 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 108 ASN ** W 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 125 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6752 moved from start: 0.1809 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 51389 Z= 0.205 Angle : 0.645 7.888 70958 Z= 0.353 Chirality : 0.044 0.258 8159 Planarity : 0.004 0.068 7761 Dihedral : 23.334 179.536 9801 Min Nonbonded Distance : 1.897 Molprobity Statistics. All-atom Clashscore : 10.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.00 % Favored : 98.00 % Rotamer: Outliers : 0.21 % Allowed : 3.99 % Favored : 95.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.22 (0.11), residues: 5263 helix: 1.54 (0.10), residues: 2590 sheet: 0.68 (0.18), residues: 767 loop : -0.04 (0.14), residues: 1906 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP A 837 HIS 0.009 0.001 HIS T 112 PHE 0.020 0.002 PHE J 308 TYR 0.022 0.002 TYR C 143 ARG 0.011 0.001 ARG I 386 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1865 residues out of total 4663 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 1855 time to evaluate : 4.678 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: A 702 GLN cc_start: 0.8388 (mt0) cc_final: 0.8017 (tm-30) REVERT: A 727 LYS cc_start: 0.9106 (mttt) cc_final: 0.8697 (mppt) REVERT: A 728 THR cc_start: 0.9006 (m) cc_final: 0.8567 (p) REVERT: A 737 TYR cc_start: 0.8152 (t80) cc_final: 0.7856 (t80) REVERT: A 738 LEU cc_start: 0.8855 (mt) cc_final: 0.8567 (mm) REVERT: A 743 GLU cc_start: 0.7213 (tm-30) cc_final: 0.6735 (tm-30) REVERT: A 748 HIS cc_start: 0.8272 (m-70) cc_final: 0.6840 (m-70) REVERT: A 760 TRP cc_start: 0.8050 (m100) cc_final: 0.7779 (m100) REVERT: A 761 GLU cc_start: 0.8480 (tm-30) cc_final: 0.7091 (tm-30) REVERT: A 765 LYS cc_start: 0.8744 (mmpt) cc_final: 0.7818 (mmpt) REVERT: A 774 LEU cc_start: 0.8381 (mm) cc_final: 0.8114 (mt) REVERT: A 784 LYS cc_start: 0.8692 (pttp) cc_final: 0.8462 (pttp) REVERT: A 786 LYS cc_start: 0.8919 (mttt) cc_final: 0.8268 (mtmt) REVERT: A 787 ARG cc_start: 0.7903 (mmm160) cc_final: 0.7240 (mmm160) REVERT: A 808 GLN cc_start: 0.8390 (tp-100) cc_final: 0.7887 (tm-30) REVERT: A 825 GLU cc_start: 0.9030 (mm-30) cc_final: 0.8558 (mp0) REVERT: A 828 ASN cc_start: 0.8686 (m110) cc_final: 0.8085 (p0) REVERT: A 836 ARG cc_start: 0.8297 (ptm160) cc_final: 0.7748 (ptm160) REVERT: A 843 PHE cc_start: 0.7974 (m-10) cc_final: 0.7769 (m-80) REVERT: A 941 MET cc_start: 0.5030 (tpt) cc_final: 0.4524 (tpt) REVERT: A 944 LYS cc_start: 0.8641 (tttm) cc_final: 0.8384 (tttm) REVERT: A 947 HIS cc_start: 0.7416 (m90) cc_final: 0.6986 (m90) REVERT: A 955 LYS cc_start: 0.8467 (tppt) cc_final: 0.8168 (tppt) REVERT: A 961 TYR cc_start: 0.8003 (t80) cc_final: 0.6735 (t80) REVERT: A 965 MET cc_start: 0.8071 (ptp) cc_final: 0.7183 (ptp) REVERT: A 995 HIS cc_start: 0.7640 (t70) cc_final: 0.7034 (t70) REVERT: A 997 ASN cc_start: 0.8647 (t0) cc_final: 0.8270 (m-40) REVERT: A 1000 GLU cc_start: 0.8202 (tt0) cc_final: 0.7646 (tm-30) REVERT: A 1029 PHE cc_start: 0.7500 (m-80) cc_final: 0.6959 (m-80) REVERT: A 1046 VAL cc_start: 0.7091 (t) cc_final: 0.6734 (p) REVERT: A 1060 GLU cc_start: 0.7637 (pt0) cc_final: 0.7181 (pt0) REVERT: A 1061 GLU cc_start: 0.7239 (tp30) cc_final: 0.6343 (tp30) REVERT: A 1069 LYS cc_start: 0.8455 (mmmt) cc_final: 0.8000 (mmmt) REVERT: A 1073 GLU cc_start: 0.8652 (tt0) cc_final: 0.8331 (pt0) REVERT: A 1106 TYR cc_start: 0.7895 (t80) cc_final: 0.7363 (t80) REVERT: A 1109 LYS cc_start: 0.8196 (pttp) cc_final: 0.7825 (pttt) REVERT: A 1111 LYS cc_start: 0.8673 (ttmm) cc_final: 0.8471 (ttpp) REVERT: A 1123 LYS cc_start: 0.7715 (ttpp) cc_final: 0.7143 (ttmm) REVERT: A 1127 LYS cc_start: 0.8183 (tttm) cc_final: 0.7856 (tttm) REVERT: A 1128 LEU cc_start: 0.8005 (mt) cc_final: 0.7690 (mt) REVERT: A 1131 ASP cc_start: 0.7304 (t0) cc_final: 0.6606 (t0) REVERT: A 1138 LYS cc_start: 0.7479 (ptmt) cc_final: 0.6998 (pttt) REVERT: A 1146 LYS cc_start: 0.7551 (ttmm) cc_final: 0.7162 (ttpp) REVERT: A 1159 ASP cc_start: 0.8325 (m-30) cc_final: 0.8072 (p0) REVERT: A 1163 ILE cc_start: 0.8134 (mt) cc_final: 0.7789 (mp) REVERT: A 1169 ARG cc_start: 0.7926 (mtt-85) cc_final: 0.6823 (ttm110) REVERT: A 1171 LEU cc_start: 0.7979 (mt) cc_final: 0.7777 (mt) REVERT: A 1172 ASP cc_start: 0.7812 (m-30) cc_final: 0.6719 (p0) REVERT: A 1175 LYS cc_start: 0.7264 (mttp) cc_final: 0.7044 (mttm) REVERT: A 1177 ILE cc_start: 0.8673 (mt) cc_final: 0.8437 (mt) REVERT: A 1186 SER cc_start: 0.8203 (m) cc_final: 0.7727 (p) REVERT: A 1192 MET cc_start: 0.7449 (tpt) cc_final: 0.7224 (mmm) REVERT: A 1194 LYS cc_start: 0.8603 (mttm) cc_final: 0.8267 (mttt) REVERT: A 1201 ASP cc_start: 0.7583 (m-30) cc_final: 0.7356 (m-30) REVERT: A 1202 ASP cc_start: 0.6365 (p0) cc_final: 0.5354 (t0) REVERT: A 1207 GLU cc_start: 0.7628 (tp30) cc_final: 0.7326 (mm-30) REVERT: A 1214 MET cc_start: 0.8556 (mtt) cc_final: 0.8105 (tpp) REVERT: A 1215 GLN cc_start: 0.7867 (tm-30) cc_final: 0.7517 (tm-30) REVERT: A 1228 GLN cc_start: 0.8405 (mt0) cc_final: 0.7646 (mt0) REVERT: A 1254 LEU cc_start: 0.9056 (mt) cc_final: 0.8547 (pp) REVERT: A 1268 PHE cc_start: 0.8021 (m-10) cc_final: 0.7816 (m-10) REVERT: A 1269 THR cc_start: 0.8046 (t) cc_final: 0.6590 (m) REVERT: A 1271 MET cc_start: 0.7529 (tpp) cc_final: 0.7318 (tpp) REVERT: A 1273 LYS cc_start: 0.8738 (mmtm) cc_final: 0.8105 (mmtm) REVERT: A 1276 ASP cc_start: 0.7772 (m-30) cc_final: 0.7255 (m-30) REVERT: A 1279 GLU cc_start: 0.8181 (mt-10) cc_final: 0.7916 (mt-10) REVERT: A 1282 LEU cc_start: 0.8460 (mt) cc_final: 0.8159 (tp) REVERT: A 1339 TYR cc_start: 0.7586 (t80) cc_final: 0.5348 (t80) REVERT: A 1340 ASP cc_start: 0.6409 (p0) cc_final: 0.3828 (m-30) REVERT: A 1347 MET cc_start: 0.8471 (tpp) cc_final: 0.7108 (tpp) REVERT: A 1349 LYS cc_start: 0.8529 (tttt) cc_final: 0.8171 (tttt) REVERT: A 1350 GLN cc_start: 0.8917 (mt0) cc_final: 0.8416 (mt0) REVERT: A 1351 CYS cc_start: 0.9168 (m) cc_final: 0.7885 (m) REVERT: A 1352 GLN cc_start: 0.8642 (tm-30) cc_final: 0.8031 (tm-30) REVERT: A 1362 ARG cc_start: 0.7864 (mtm180) cc_final: 0.7651 (mtm-85) REVERT: A 1367 TYR cc_start: 0.6499 (m-80) cc_final: 0.5998 (m-80) REVERT: B 204 MET cc_start: 0.7491 (tmm) cc_final: 0.7162 (tmm) REVERT: B 719 TYR cc_start: 0.7160 (m-80) cc_final: 0.6765 (m-80) REVERT: B 732 GLU cc_start: 0.8362 (mp0) cc_final: 0.7889 (mp0) REVERT: B 734 TYR cc_start: 0.7639 (t80) cc_final: 0.7289 (t80) REVERT: C 47 LYS cc_start: 0.8647 (tppp) cc_final: 0.8393 (tppp) REVERT: C 59 ARG cc_start: 0.7557 (mtt90) cc_final: 0.6883 (mtt90) REVERT: C 106 MET cc_start: 0.6720 (mmm) cc_final: 0.6208 (mmm) REVERT: C 114 HIS cc_start: 0.8708 (m90) cc_final: 0.8318 (m90) REVERT: C 124 GLU cc_start: 0.6361 (pp20) cc_final: 0.6042 (tm-30) REVERT: C 148 ARG cc_start: 0.7743 (ptm-80) cc_final: 0.7325 (ptm-80) REVERT: C 186 ASP cc_start: 0.6971 (m-30) cc_final: 0.6696 (m-30) REVERT: C 222 PHE cc_start: 0.8049 (t80) cc_final: 0.7600 (t80) REVERT: C 223 LEU cc_start: 0.8176 (tp) cc_final: 0.7658 (tp) REVERT: C 229 GLU cc_start: 0.8492 (tt0) cc_final: 0.8097 (tm-30) REVERT: C 238 MET cc_start: 0.6148 (mtp) cc_final: 0.5661 (mtp) REVERT: C 241 GLU cc_start: 0.7039 (mm-30) cc_final: 0.6545 (mt-10) REVERT: C 249 LYS cc_start: 0.7820 (tttm) cc_final: 0.7529 (tttm) REVERT: C 336 GLU cc_start: 0.7341 (tp30) cc_final: 0.6851 (tp30) REVERT: C 340 MET cc_start: 0.4273 (mmp) cc_final: 0.4048 (mmp) REVERT: C 343 GLU cc_start: 0.7115 (mp0) cc_final: 0.6878 (mp0) REVERT: C 346 ARG cc_start: 0.7936 (ptp-170) cc_final: 0.7285 (ttm110) REVERT: C 365 PHE cc_start: 0.7849 (t80) cc_final: 0.7159 (t80) REVERT: C 372 GLU cc_start: 0.8869 (mm-30) cc_final: 0.7133 (mm-30) REVERT: C 375 ARG cc_start: 0.8111 (ttm110) cc_final: 0.6685 (mtm-85) REVERT: C 397 TRP cc_start: 0.7340 (t60) cc_final: 0.6574 (t60) REVERT: C 405 LYS cc_start: 0.8350 (ptpt) cc_final: 0.8020 (mttp) REVERT: C 418 GLU cc_start: 0.8056 (tt0) cc_final: 0.7559 (tt0) REVERT: C 421 GLU cc_start: 0.7105 (mt-10) cc_final: 0.6882 (mt-10) REVERT: C 422 HIS cc_start: 0.6888 (m90) cc_final: 0.6614 (m-70) REVERT: D 1 MET cc_start: 0.4815 (tpp) cc_final: 0.4458 (tpp) REVERT: D 18 TYR cc_start: 0.4845 (t80) cc_final: 0.3471 (t80) REVERT: D 52 SER cc_start: 0.7621 (t) cc_final: 0.7238 (m) REVERT: D 101 ARG cc_start: 0.8056 (ttt-90) cc_final: 0.7707 (ttt-90) REVERT: D 103 MET cc_start: 0.7539 (ttm) cc_final: 0.7152 (tpt) REVERT: D 176 GLN cc_start: 0.8541 (mt0) cc_final: 0.8233 (mt0) REVERT: D 206 ARG cc_start: 0.7550 (ptm160) cc_final: 0.7138 (ptm-80) REVERT: D 220 MET cc_start: 0.8141 (pmm) cc_final: 0.7745 (ptm) REVERT: D 236 LYS cc_start: 0.7478 (tmtt) cc_final: 0.7259 (tmtt) REVERT: D 261 ASN cc_start: 0.6465 (m-40) cc_final: 0.6256 (t0) REVERT: E 31 LYS cc_start: 0.8816 (mmtm) cc_final: 0.8391 (mmtm) REVERT: E 49 VAL cc_start: 0.7778 (t) cc_final: 0.7554 (p) REVERT: E 58 CYS cc_start: 0.8268 (m) cc_final: 0.7900 (m) REVERT: E 69 LYS cc_start: 0.7566 (mtpp) cc_final: 0.7134 (mtmm) REVERT: E 70 MET cc_start: 0.7190 (mmm) cc_final: 0.6866 (mmm) REVERT: E 114 GLU cc_start: 0.6656 (mt-10) cc_final: 0.6102 (mt-10) REVERT: E 122 MET cc_start: 0.6167 (tpt) cc_final: 0.5696 (tpt) REVERT: E 140 TYR cc_start: 0.6878 (m-10) cc_final: 0.6374 (m-10) REVERT: E 147 LEU cc_start: 0.8162 (mt) cc_final: 0.7667 (mt) REVERT: E 165 HIS cc_start: 0.6134 (m-70) cc_final: 0.5856 (m90) REVERT: E 177 LYS cc_start: 0.6801 (ttmm) cc_final: 0.6411 (ttpt) REVERT: E 187 GLU cc_start: 0.8563 (tt0) cc_final: 0.8289 (tt0) REVERT: E 188 SER cc_start: 0.8461 (m) cc_final: 0.8247 (p) REVERT: E 195 SER cc_start: 0.6962 (m) cc_final: 0.6563 (p) REVERT: E 210 LYS cc_start: 0.7810 (tptt) cc_final: 0.7375 (tptt) REVERT: E 225 GLU cc_start: 0.5142 (pm20) cc_final: 0.4912 (pt0) REVERT: E 241 LYS cc_start: 0.7727 (ttmt) cc_final: 0.7459 (ttmt) REVERT: E 274 LYS cc_start: 0.7878 (ptpp) cc_final: 0.7589 (ptpp) REVERT: E 283 LYS cc_start: 0.8699 (mtmt) cc_final: 0.8226 (mtmt) REVERT: E 286 GLN cc_start: 0.7878 (tm-30) cc_final: 0.7514 (tm-30) REVERT: E 287 GLU cc_start: 0.8098 (mm-30) cc_final: 0.7708 (mm-30) REVERT: E 289 ASN cc_start: 0.7204 (m-40) cc_final: 0.6990 (m-40) REVERT: E 294 LYS cc_start: 0.8402 (mttm) cc_final: 0.7912 (mttm) REVERT: E 305 PRO cc_start: 0.8102 (Cg_exo) cc_final: 0.7775 (Cg_endo) REVERT: E 309 PHE cc_start: 0.7395 (t80) cc_final: 0.6810 (t80) REVERT: E 326 LYS cc_start: 0.8534 (tttp) cc_final: 0.8291 (ttpt) REVERT: E 332 ILE cc_start: 0.8226 (tp) cc_final: 0.7950 (tt) REVERT: E 342 ARG cc_start: 0.6652 (mtt90) cc_final: 0.6048 (mtt-85) REVERT: E 380 ILE cc_start: 0.8634 (mt) cc_final: 0.8313 (pt) REVERT: E 381 ARG cc_start: 0.8303 (mtp-110) cc_final: 0.8100 (mmm-85) REVERT: E 391 GLU cc_start: 0.7844 (mt-10) cc_final: 0.7376 (mt-10) REVERT: E 394 GLN cc_start: 0.7151 (mt0) cc_final: 0.6915 (mt0) REVERT: E 397 SER cc_start: 0.8602 (m) cc_final: 0.8010 (t) REVERT: E 414 TYR cc_start: 0.7590 (t80) cc_final: 0.6700 (t80) REVERT: E 418 LEU cc_start: 0.7993 (mm) cc_final: 0.7558 (mm) REVERT: E 419 LEU cc_start: 0.8958 (mt) cc_final: 0.8714 (mt) REVERT: E 422 CYS cc_start: 0.8166 (m) cc_final: 0.7884 (m) REVERT: E 435 VAL cc_start: 0.7804 (m) cc_final: 0.6967 (p) REVERT: E 437 ASN cc_start: 0.7996 (m110) cc_final: 0.7653 (p0) REVERT: E 441 GLU cc_start: 0.7879 (tp30) cc_final: 0.7597 (tp30) REVERT: E 452 SER cc_start: 0.7936 (m) cc_final: 0.7525 (p) REVERT: F 29 LEU cc_start: 0.7075 (mt) cc_final: 0.6163 (mt) REVERT: F 44 MET cc_start: 0.7301 (mtp) cc_final: 0.6502 (mtp) REVERT: F 51 ARG cc_start: 0.8354 (mtm110) cc_final: 0.7890 (ttm110) REVERT: F 59 LYS cc_start: 0.8016 (mmmt) cc_final: 0.7347 (mmmm) REVERT: F 72 LEU cc_start: 0.7099 (tt) cc_final: 0.6855 (tt) REVERT: F 78 SER cc_start: 0.8218 (t) cc_final: 0.7835 (m) REVERT: F 81 LYS cc_start: 0.8193 (ptpp) cc_final: 0.7773 (mtmt) REVERT: F 86 MET cc_start: 0.7266 (mmp) cc_final: 0.6519 (mmp) REVERT: F 90 GLN cc_start: 0.8099 (mm-40) cc_final: 0.7575 (mm110) REVERT: F 94 LYS cc_start: 0.8511 (mmtt) cc_final: 0.8078 (mmtt) REVERT: F 129 ILE cc_start: 0.8181 (mt) cc_final: 0.7942 (mm) REVERT: F 142 GLU cc_start: 0.6265 (tm-30) cc_final: 0.5893 (tm-30) REVERT: F 164 ASP cc_start: 0.7773 (p0) cc_final: 0.7402 (p0) REVERT: F 167 THR cc_start: 0.6863 (m) cc_final: 0.6638 (p) REVERT: F 198 LYS cc_start: 0.7664 (ptmm) cc_final: 0.7398 (ptmm) REVERT: F 231 LYS cc_start: 0.8145 (mtmm) cc_final: 0.7897 (mtmm) REVERT: F 233 LYS cc_start: 0.8165 (ptmm) cc_final: 0.7780 (ptmm) REVERT: F 242 HIS cc_start: 0.7154 (t-90) cc_final: 0.6536 (t-90) REVERT: F 243 GLU cc_start: 0.8039 (mt-10) cc_final: 0.7438 (mt-10) REVERT: F 247 ILE cc_start: 0.7977 (mt) cc_final: 0.7683 (mm) REVERT: F 254 PHE cc_start: 0.7343 (t80) cc_final: 0.6284 (t80) REVERT: F 258 PHE cc_start: 0.8471 (m-80) cc_final: 0.7770 (m-80) REVERT: F 272 GLN cc_start: 0.8163 (mt0) cc_final: 0.7744 (mm110) REVERT: F 275 THR cc_start: 0.8540 (m) cc_final: 0.8300 (p) REVERT: F 276 LYS cc_start: 0.8496 (tppt) cc_final: 0.8144 (ttmt) REVERT: F 279 GLU cc_start: 0.8217 (mt-10) cc_final: 0.7872 (mt-10) REVERT: F 281 LYS cc_start: 0.8719 (tttt) cc_final: 0.8441 (tttm) REVERT: F 295 ILE cc_start: 0.7514 (mt) cc_final: 0.7238 (mm) REVERT: F 297 GLU cc_start: 0.7235 (mm-30) cc_final: 0.6969 (mm-30) REVERT: F 302 ASP cc_start: 0.6783 (t0) cc_final: 0.6562 (t70) REVERT: F 311 ARG cc_start: 0.8246 (mtp85) cc_final: 0.7486 (mmm160) REVERT: F 319 PRO cc_start: 0.8762 (Cg_endo) cc_final: 0.8508 (Cg_exo) REVERT: F 352 ILE cc_start: 0.8060 (pt) cc_final: 0.7835 (pt) REVERT: F 358 SER cc_start: 0.7777 (m) cc_final: 0.7550 (p) REVERT: F 365 LYS cc_start: 0.8588 (ttmm) cc_final: 0.8040 (ttmm) REVERT: F 375 GLU cc_start: 0.7878 (mt-10) cc_final: 0.7046 (mt-10) REVERT: F 376 GLU cc_start: 0.8035 (tm-30) cc_final: 0.7751 (tm-30) REVERT: F 384 LEU cc_start: 0.8175 (tp) cc_final: 0.7947 (tp) REVERT: F 396 LEU cc_start: 0.8327 (tp) cc_final: 0.8052 (tp) REVERT: F 397 ARG cc_start: 0.7710 (mtm-85) cc_final: 0.7395 (mtm-85) REVERT: F 398 TYR cc_start: 0.7825 (t80) cc_final: 0.7444 (t80) REVERT: F 401 ASN cc_start: 0.8205 (m-40) cc_final: 0.7915 (m-40) REVERT: F 407 GLN cc_start: 0.8209 (tm-30) cc_final: 0.7680 (tm-30) REVERT: F 411 MET cc_start: 0.8291 (mmm) cc_final: 0.7636 (mmm) REVERT: F 424 LYS cc_start: 0.8923 (mtmm) cc_final: 0.8576 (mttm) REVERT: F 439 TYR cc_start: 0.7281 (t80) cc_final: 0.5539 (t80) REVERT: F 443 ASN cc_start: 0.7573 (m-40) cc_final: 0.6860 (m-40) REVERT: F 448 ILE cc_start: 0.7804 (mt) cc_final: 0.7578 (mt) REVERT: G 27 HIS cc_start: 0.6727 (m90) cc_final: 0.6394 (m170) REVERT: G 73 ARG cc_start: 0.6078 (mmm160) cc_final: 0.5691 (mmm160) REVERT: G 90 LEU cc_start: 0.8245 (mm) cc_final: 0.7966 (mt) REVERT: G 113 VAL cc_start: 0.7808 (t) cc_final: 0.7335 (m) REVERT: G 114 GLU cc_start: 0.7477 (mt-10) cc_final: 0.6771 (tm-30) REVERT: G 117 LYS cc_start: 0.8061 (pttm) cc_final: 0.7144 (pttm) REVERT: G 119 GLU cc_start: 0.7664 (OUTLIER) cc_final: 0.7241 (pm20) REVERT: G 131 LEU cc_start: 0.7473 (tp) cc_final: 0.7078 (mm) REVERT: G 132 ARG cc_start: 0.7291 (ttm110) cc_final: 0.6743 (ttm-80) REVERT: G 133 ILE cc_start: 0.8541 (mt) cc_final: 0.8244 (tp) REVERT: G 190 GLN cc_start: 0.8453 (tt0) cc_final: 0.8112 (tt0) REVERT: G 191 ARG cc_start: 0.8579 (ttp-170) cc_final: 0.8024 (ttp-110) REVERT: G 192 GLU cc_start: 0.7685 (mm-30) cc_final: 0.7276 (mm-30) REVERT: G 222 PHE cc_start: 0.6834 (m-80) cc_final: 0.6427 (m-80) REVERT: G 238 HIS cc_start: 0.6773 (t-90) cc_final: 0.6238 (t70) REVERT: G 250 HIS cc_start: 0.7236 (t-170) cc_final: 0.6914 (t70) REVERT: G 258 ARG cc_start: 0.6796 (mmp80) cc_final: 0.6547 (mmp80) REVERT: G 267 SER cc_start: 0.8279 (m) cc_final: 0.7394 (p) REVERT: G 268 MET cc_start: 0.7892 (mtp) cc_final: 0.7244 (mtp) REVERT: G 271 GLN cc_start: 0.8269 (mt0) cc_final: 0.7864 (mt0) REVERT: G 277 LYS cc_start: 0.7284 (mtmm) cc_final: 0.6112 (mtmm) REVERT: G 284 LEU cc_start: 0.8824 (tp) cc_final: 0.8484 (tp) REVERT: G 295 TYR cc_start: 0.7686 (m-80) cc_final: 0.7061 (m-80) REVERT: G 298 GLN cc_start: 0.8496 (mt0) cc_final: 0.8172 (mm-40) REVERT: G 314 ASN cc_start: 0.8104 (p0) cc_final: 0.7853 (t0) REVERT: G 315 MET cc_start: 0.7748 (mmp) cc_final: 0.7539 (mmt) REVERT: G 316 LEU cc_start: 0.7276 (mt) cc_final: 0.6623 (mp) REVERT: G 318 ILE cc_start: 0.7572 (tp) cc_final: 0.7311 (tp) REVERT: G 319 GLU cc_start: 0.8082 (mt-10) cc_final: 0.7630 (pm20) REVERT: G 320 ILE cc_start: 0.8367 (mt) cc_final: 0.7414 (mt) REVERT: G 321 PHE cc_start: 0.8301 (m-80) cc_final: 0.7548 (m-80) REVERT: G 325 ASN cc_start: 0.7890 (m-40) cc_final: 0.7614 (m-40) REVERT: G 337 VAL cc_start: 0.5671 (t) cc_final: 0.5238 (m) REVERT: G 344 MET cc_start: 0.7871 (mmp) cc_final: 0.7465 (mmp) REVERT: G 355 SER cc_start: 0.7344 (t) cc_final: 0.7099 (p) REVERT: G 362 ASP cc_start: 0.7993 (m-30) cc_final: 0.7234 (p0) REVERT: G 371 ARG cc_start: 0.6261 (mtm110) cc_final: 0.5856 (mtm180) REVERT: G 377 LYS cc_start: 0.8561 (ttmt) cc_final: 0.8262 (ttmt) REVERT: G 381 ARG cc_start: 0.7863 (ttt-90) cc_final: 0.7439 (tpt-90) REVERT: G 385 GLU cc_start: 0.8376 (pt0) cc_final: 0.7876 (pp20) REVERT: G 386 ARG cc_start: 0.8292 (mtp85) cc_final: 0.7745 (mtp85) REVERT: G 387 ARG cc_start: 0.8257 (tpt170) cc_final: 0.7699 (tpm170) REVERT: G 394 GLN cc_start: 0.7731 (mp10) cc_final: 0.7442 (mp10) REVERT: G 401 ASP cc_start: 0.7450 (m-30) cc_final: 0.6827 (m-30) REVERT: G 402 LEU cc_start: 0.7098 (tp) cc_final: 0.6474 (tp) REVERT: G 406 MET cc_start: 0.8146 (mtm) cc_final: 0.7624 (mtm) REVERT: G 419 LEU cc_start: 0.7950 (mt) cc_final: 0.7658 (mt) REVERT: G 427 GLN cc_start: 0.8296 (tp40) cc_final: 0.7994 (tp40) REVERT: H 47 GLN cc_start: 0.6918 (mm-40) cc_final: 0.6323 (mm110) REVERT: H 51 ARG cc_start: 0.8697 (mtm-85) cc_final: 0.8398 (mtp85) REVERT: H 63 ASN cc_start: 0.7601 (m110) cc_final: 0.7237 (m110) REVERT: H 81 LYS cc_start: 0.8911 (mtmt) cc_final: 0.8464 (mttp) REVERT: H 89 SER cc_start: 0.8176 (p) cc_final: 0.7766 (p) REVERT: H 108 SER cc_start: 0.7821 (t) cc_final: 0.7471 (p) REVERT: H 113 LYS cc_start: 0.7952 (mtmm) cc_final: 0.7263 (mtmm) REVERT: H 117 LEU cc_start: 0.8381 (mt) cc_final: 0.8116 (mt) REVERT: H 121 PHE cc_start: 0.7867 (m-10) cc_final: 0.7592 (m-80) REVERT: H 130 LYS cc_start: 0.7497 (mtmm) cc_final: 0.7104 (mtmm) REVERT: H 131 GLU cc_start: 0.6832 (tt0) cc_final: 0.6546 (tt0) REVERT: H 144 GLN cc_start: 0.7139 (tt0) cc_final: 0.6713 (pp30) REVERT: H 165 MET cc_start: 0.6857 (mtp) cc_final: 0.6600 (mtp) REVERT: H 174 LYS cc_start: 0.8494 (mtpp) cc_final: 0.7925 (mtpp) REVERT: H 182 GLU cc_start: 0.8061 (tp30) cc_final: 0.7657 (tp30) REVERT: H 198 LYS cc_start: 0.7324 (tptp) cc_final: 0.6835 (tptp) REVERT: H 206 PHE cc_start: 0.6139 (t80) cc_final: 0.5938 (t80) REVERT: H 215 MET cc_start: 0.7014 (mmp) cc_final: 0.6452 (mmp) REVERT: H 220 ARG cc_start: 0.6337 (mtm-85) cc_final: 0.6015 (mpp80) REVERT: H 232 ARG cc_start: 0.7228 (tmm160) cc_final: 0.6913 (ttp80) REVERT: H 241 LEU cc_start: 0.7724 (mt) cc_final: 0.7488 (mm) REVERT: H 243 GLU cc_start: 0.6877 (mt-10) cc_final: 0.6042 (mt-10) REVERT: H 258 PHE cc_start: 0.7687 (m-80) cc_final: 0.7223 (m-80) REVERT: H 271 ASP cc_start: 0.8063 (m-30) cc_final: 0.7823 (m-30) REVERT: H 273 ILE cc_start: 0.8279 (tp) cc_final: 0.8078 (tt) REVERT: H 279 GLU cc_start: 0.7879 (mt-10) cc_final: 0.7414 (mt-10) REVERT: H 293 LEU cc_start: 0.7654 (tp) cc_final: 0.7438 (tp) REVERT: H 295 ILE cc_start: 0.7687 (mt) cc_final: 0.7474 (mp) REVERT: H 300 MET cc_start: 0.7478 (tpp) cc_final: 0.6858 (mmp) REVERT: H 301 LEU cc_start: 0.7919 (mp) cc_final: 0.7591 (mt) REVERT: H 314 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7527 (mt-10) REVERT: H 322 MET cc_start: 0.6973 (mtm) cc_final: 0.6454 (mtm) REVERT: H 332 THR cc_start: 0.6996 (m) cc_final: 0.6601 (m) REVERT: H 333 ARG cc_start: 0.6398 (mtp-110) cc_final: 0.6037 (mtp-110) REVERT: H 365 LYS cc_start: 0.8527 (ttmt) cc_final: 0.8220 (tppt) REVERT: H 384 LEU cc_start: 0.7819 (tp) cc_final: 0.7467 (tp) REVERT: H 389 LYS cc_start: 0.8482 (tttm) cc_final: 0.7232 (ttpp) REVERT: H 390 THR cc_start: 0.7502 (p) cc_final: 0.7147 (t) REVERT: H 393 GLU cc_start: 0.7191 (mt-10) cc_final: 0.6767 (mt-10) REVERT: H 405 VAL cc_start: 0.8111 (t) cc_final: 0.7829 (t) REVERT: H 422 ASP cc_start: 0.8365 (m-30) cc_final: 0.8025 (m-30) REVERT: H 424 LYS cc_start: 0.8500 (mmtp) cc_final: 0.8062 (mtmt) REVERT: H 436 SER cc_start: 0.8923 (t) cc_final: 0.8688 (p) REVERT: H 438 LYS cc_start: 0.8618 (ttmt) cc_final: 0.8094 (ttmt) REVERT: H 441 GLN cc_start: 0.8296 (mt0) cc_final: 0.7890 (mt0) REVERT: I 55 ARG cc_start: 0.8533 (mtp180) cc_final: 0.8066 (mtp180) REVERT: I 56 GLU cc_start: 0.8017 (mt-10) cc_final: 0.7169 (mt-10) REVERT: I 61 ILE cc_start: 0.8702 (mm) cc_final: 0.8470 (pt) REVERT: I 66 LYS cc_start: 0.8758 (mtpp) cc_final: 0.8512 (mtpp) REVERT: I 68 LYS cc_start: 0.8113 (mtmm) cc_final: 0.7749 (ptmt) REVERT: I 85 LYS cc_start: 0.7951 (mtmm) cc_final: 0.7604 (mttt) REVERT: I 93 SER cc_start: 0.8339 (p) cc_final: 0.7516 (p) REVERT: I 108 SER cc_start: 0.7611 (p) cc_final: 0.7201 (t) REVERT: I 117 LYS cc_start: 0.7639 (ptpp) cc_final: 0.7341 (mtmm) REVERT: I 119 GLU cc_start: 0.8072 (tp30) cc_final: 0.7559 (mm-30) REVERT: I 121 LEU cc_start: 0.8410 (tp) cc_final: 0.8176 (tp) REVERT: I 122 MET cc_start: 0.8102 (tpp) cc_final: 0.7895 (tpp) REVERT: I 132 ARG cc_start: 0.7005 (ttp-110) cc_final: 0.6155 (ptp-110) REVERT: I 187 GLU cc_start: 0.8467 (mt-10) cc_final: 0.8004 (mm-30) REVERT: I 199 VAL cc_start: 0.7150 (t) cc_final: 0.6794 (p) REVERT: I 210 LYS cc_start: 0.7618 (ttpt) cc_final: 0.6987 (ttpt) REVERT: I 239 LYS cc_start: 0.7210 (ptpp) cc_final: 0.6940 (ptpp) REVERT: I 250 HIS cc_start: 0.7644 (t70) cc_final: 0.7263 (t70) REVERT: I 252 LEU cc_start: 0.8933 (mt) cc_final: 0.8632 (mm) REVERT: I 269 MET cc_start: 0.7321 (mmp) cc_final: 0.7022 (mmp) REVERT: I 274 LYS cc_start: 0.7819 (ptmm) cc_final: 0.7614 (ptmt) REVERT: I 279 GLU cc_start: 0.7672 (pt0) cc_final: 0.7430 (pt0) REVERT: I 283 LYS cc_start: 0.7836 (ttpt) cc_final: 0.7449 (ttmm) REVERT: I 288 VAL cc_start: 0.7954 (t) cc_final: 0.7713 (p) REVERT: I 289 ASN cc_start: 0.8151 (m-40) cc_final: 0.7908 (m-40) REVERT: I 290 LYS cc_start: 0.8782 (mttp) cc_final: 0.8536 (mtpp) REVERT: I 292 VAL cc_start: 0.8431 (t) cc_final: 0.8133 (p) REVERT: I 311 ASP cc_start: 0.6729 (t0) cc_final: 0.6046 (t0) REVERT: I 317 ASP cc_start: 0.6846 (t0) cc_final: 0.6384 (t0) REVERT: I 319 GLU cc_start: 0.7479 (mt-10) cc_final: 0.7011 (mt-10) REVERT: I 338 LEU cc_start: 0.6486 (mt) cc_final: 0.5973 (mm) REVERT: I 341 ASN cc_start: 0.7924 (p0) cc_final: 0.7391 (p0) REVERT: I 342 ARG cc_start: 0.6958 (ptp-170) cc_final: 0.6725 (mtm-85) REVERT: I 344 MET cc_start: 0.5475 (mmm) cc_final: 0.4944 (mmm) REVERT: I 362 ASP cc_start: 0.7426 (m-30) cc_final: 0.7179 (m-30) REVERT: I 391 GLU cc_start: 0.8212 (tt0) cc_final: 0.7019 (tp30) REVERT: I 396 GLU cc_start: 0.7992 (tp30) cc_final: 0.7555 (tp30) REVERT: I 413 ARG cc_start: 0.8174 (ttm170) cc_final: 0.7906 (mtt180) REVERT: I 425 LEU cc_start: 0.8398 (mp) cc_final: 0.7780 (tt) REVERT: I 444 LEU cc_start: 0.8809 (mm) cc_final: 0.8542 (mt) REVERT: I 446 PHE cc_start: 0.7981 (m-80) cc_final: 0.7487 (m-80) REVERT: I 451 ARG cc_start: 0.7620 (mtm-85) cc_final: 0.6944 (ptm160) REVERT: J 34 ASN cc_start: 0.8344 (t0) cc_final: 0.8061 (t0) REVERT: J 44 MET cc_start: 0.7080 (mtp) cc_final: 0.6700 (mtp) REVERT: J 47 GLN cc_start: 0.7823 (mm-40) cc_final: 0.7337 (mm-40) REVERT: J 52 ARG cc_start: 0.7607 (tpt-90) cc_final: 0.7272 (mmm-85) REVERT: J 59 LYS cc_start: 0.8561 (mmtp) cc_final: 0.7846 (tppt) REVERT: J 63 ASN cc_start: 0.7858 (m-40) cc_final: 0.7465 (m110) REVERT: J 115 GLU cc_start: 0.7616 (tp30) cc_final: 0.7256 (tp30) REVERT: J 125 ILE cc_start: 0.7707 (mm) cc_final: 0.6942 (tp) REVERT: J 129 ILE cc_start: 0.7552 (mt) cc_final: 0.7232 (pt) REVERT: J 140 VAL cc_start: 0.7287 (t) cc_final: 0.6988 (m) REVERT: J 144 GLN cc_start: 0.7812 (tt0) cc_final: 0.7485 (tt0) REVERT: J 157 LYS cc_start: 0.6498 (mttm) cc_final: 0.6168 (mttm) REVERT: J 169 TYR cc_start: 0.7487 (m-80) cc_final: 0.7184 (m-80) REVERT: J 175 MET cc_start: 0.8398 (tpp) cc_final: 0.7846 (mmm) REVERT: J 183 LYS cc_start: 0.7158 (tptt) cc_final: 0.6746 (tptp) REVERT: J 241 LEU cc_start: 0.8534 (mt) cc_final: 0.8276 (mt) REVERT: J 243 GLU cc_start: 0.7718 (mt-10) cc_final: 0.6902 (mt-10) REVERT: J 248 ASN cc_start: 0.6819 (m110) cc_final: 0.6511 (m110) REVERT: J 252 GLN cc_start: 0.7650 (tp-100) cc_final: 0.7376 (tp40) REVERT: J 257 LEU cc_start: 0.8451 (mt) cc_final: 0.8193 (mt) REVERT: J 266 ARG cc_start: 0.6957 (mtm-85) cc_final: 0.5688 (mtm-85) REVERT: J 268 GLU cc_start: 0.7813 (pm20) cc_final: 0.7388 (pm20) REVERT: J 271 ASP cc_start: 0.7493 (m-30) cc_final: 0.7163 (m-30) REVERT: J 292 VAL cc_start: 0.7348 (t) cc_final: 0.7065 (m) REVERT: J 294 PHE cc_start: 0.6748 (t80) cc_final: 0.6400 (t80) REVERT: J 301 LEU cc_start: 0.6823 (mt) cc_final: 0.6560 (tp) REVERT: J 306 PHE cc_start: 0.7744 (m-80) cc_final: 0.7309 (m-80) REVERT: J 309 ILE cc_start: 0.8668 (mt) cc_final: 0.8437 (mm) REVERT: J 311 ARG cc_start: 0.8177 (tpt-90) cc_final: 0.7117 (tpt-90) REVERT: J 313 LEU cc_start: 0.8519 (mt) cc_final: 0.8316 (mt) REVERT: J 314 GLU cc_start: 0.8040 (mt-10) cc_final: 0.7698 (mt-10) REVERT: J 337 TYR cc_start: 0.7824 (p90) cc_final: 0.7591 (p90) REVERT: J 362 GLN cc_start: 0.8222 (mp10) cc_final: 0.7893 (mp10) REVERT: J 365 LYS cc_start: 0.8438 (pttp) cc_final: 0.8201 (ttpp) REVERT: J 374 GLU cc_start: 0.7572 (tp30) cc_final: 0.7311 (tp30) REVERT: J 376 GLU cc_start: 0.8058 (mp0) cc_final: 0.7644 (pm20) REVERT: J 378 GLU cc_start: 0.7197 (mp0) cc_final: 0.6811 (mp0) REVERT: J 389 LYS cc_start: 0.7772 (ptmm) cc_final: 0.7310 (ptmm) REVERT: J 390 THR cc_start: 0.8595 (m) cc_final: 0.8208 (p) REVERT: J 393 GLU cc_start: 0.7639 (mt-10) cc_final: 0.7391 (mt-10) REVERT: J 402 LEU cc_start: 0.8069 (mt) cc_final: 0.7707 (mt) REVERT: J 403 ILE cc_start: 0.8059 (mt) cc_final: 0.7749 (mm) REVERT: J 411 MET cc_start: 0.8011 (mtt) cc_final: 0.7698 (ttp) REVERT: J 412 LYS cc_start: 0.8015 (mmmt) cc_final: 0.7673 (mmmm) REVERT: J 414 LYS cc_start: 0.8349 (mptt) cc_final: 0.8046 (mptt) REVERT: J 422 ASP cc_start: 0.7739 (m-30) cc_final: 0.7453 (t0) REVERT: J 431 LEU cc_start: 0.7641 (mp) cc_final: 0.7196 (mp) REVERT: J 432 ASP cc_start: 0.6595 (p0) cc_final: 0.6064 (p0) REVERT: J 435 ARG cc_start: 0.7565 (mtm110) cc_final: 0.7349 (mtm110) REVERT: J 440 VAL cc_start: 0.7860 (t) cc_final: 0.7490 (m) REVERT: J 446 GLN cc_start: 0.7641 (mp10) cc_final: 0.7281 (tp40) REVERT: J 450 ASP cc_start: 0.7749 (t70) cc_final: 0.7542 (t0) REVERT: J 451 GLN cc_start: 0.7915 (mm-40) cc_final: 0.7163 (tm-30) REVERT: J 457 SER cc_start: 0.7180 (m) cc_final: 0.6896 (t) REVERT: K 116 GLU cc_start: 0.4548 (pt0) cc_final: 0.4320 (mp0) REVERT: K 182 LYS cc_start: 0.8623 (pttp) cc_final: 0.8199 (pttp) REVERT: K 467 TYR cc_start: 0.7337 (m-80) cc_final: 0.6579 (m-80) REVERT: K 471 LYS cc_start: 0.8796 (pttp) cc_final: 0.8238 (tmtt) REVERT: K 513 LYS cc_start: 0.9164 (tmtt) cc_final: 0.8926 (tmtt) REVERT: K 545 THR cc_start: 0.7790 (m) cc_final: 0.7502 (p) REVERT: K 574 LYS cc_start: 0.9295 (mptt) cc_final: 0.9083 (mmtm) REVERT: K 576 MET cc_start: 0.8580 (mtp) cc_final: 0.8337 (mmp) REVERT: K 609 PHE cc_start: 0.7545 (t80) cc_final: 0.7166 (t80) REVERT: K 618 MET cc_start: 0.7444 (tpt) cc_final: 0.7220 (tpt) REVERT: Q 21 LYS cc_start: 0.7613 (tptp) cc_final: 0.7394 (tptt) REVERT: Q 34 LEU cc_start: 0.8888 (tp) cc_final: 0.8516 (pp) REVERT: Q 35 LEU cc_start: 0.8684 (mt) cc_final: 0.8206 (mt) REVERT: Q 44 ILE cc_start: 0.7602 (mm) cc_final: 0.7353 (mm) REVERT: Q 56 LEU cc_start: 0.8794 (mt) cc_final: 0.8592 (mt) REVERT: Q 62 GLU cc_start: 0.8436 (tp30) cc_final: 0.7582 (tp30) REVERT: Q 66 LEU cc_start: 0.8449 (mt) cc_final: 0.8178 (mt) REVERT: Q 79 ILE cc_start: 0.8451 (mp) cc_final: 0.8198 (mp) REVERT: Q 85 GLN cc_start: 0.7656 (tm-30) cc_final: 0.7379 (tm-30) REVERT: Q 94 LEU cc_start: 0.8356 (mm) cc_final: 0.8131 (mp) REVERT: Q 101 VAL cc_start: 0.8636 (t) cc_final: 0.8188 (t) REVERT: Q 105 GLN cc_start: 0.7788 (mp10) cc_final: 0.7227 (mp10) REVERT: Q 115 ASN cc_start: 0.7966 (m110) cc_final: 0.7592 (m110) REVERT: R 57 ILE cc_start: 0.8597 (tt) cc_final: 0.7862 (pt) REVERT: R 60 LYS cc_start: 0.8895 (tppp) cc_final: 0.8633 (tppp) REVERT: R 68 PHE cc_start: 0.8451 (t80) cc_final: 0.8122 (t80) REVERT: R 71 ASP cc_start: 0.8697 (t70) cc_final: 0.8377 (t0) REVERT: R 73 PHE cc_start: 0.8996 (t80) cc_final: 0.8599 (t80) REVERT: R 86 TYR cc_start: 0.6687 (m-10) cc_final: 0.6284 (m-80) REVERT: R 109 LEU cc_start: 0.8758 (tp) cc_final: 0.8513 (tp) REVERT: R 112 HIS cc_start: 0.7839 (m90) cc_final: 0.7257 (m90) REVERT: S 26 PHE cc_start: 0.8447 (m-10) cc_final: 0.7894 (m-10) REVERT: S 34 LEU cc_start: 0.8782 (mt) cc_final: 0.8548 (mt) REVERT: S 84 LEU cc_start: 0.8346 (tt) cc_final: 0.7994 (tt) REVERT: S 86 LEU cc_start: 0.8755 (mm) cc_final: 0.8479 (mm) REVERT: S 103 ILE cc_start: 0.7685 (mt) cc_final: 0.7425 (pt) REVERT: S 105 GLN cc_start: 0.6593 (mp10) cc_final: 0.6208 (mp10) REVERT: S 113 HIS cc_start: 0.7466 (t-90) cc_final: 0.7196 (t70) REVERT: T 46 LYS cc_start: 0.9189 (mttt) cc_final: 0.8668 (mttt) REVERT: T 48 LEU cc_start: 0.8717 (tp) cc_final: 0.8444 (tp) REVERT: T 55 THR cc_start: 0.7870 (t) cc_final: 0.7651 (t) REVERT: T 58 SER cc_start: 0.8080 (p) cc_final: 0.7816 (p) REVERT: T 60 LYS cc_start: 0.8255 (tptp) cc_final: 0.7603 (tptp) REVERT: T 62 MET cc_start: 0.8542 (mmt) cc_final: 0.7784 (mmt) REVERT: T 66 ASN cc_start: 0.7774 (t0) cc_final: 0.6990 (t0) REVERT: T 70 ASN cc_start: 0.7858 (m110) cc_final: 0.7154 (m-40) REVERT: T 78 THR cc_start: 0.8823 (p) cc_final: 0.8314 (p) REVERT: T 82 LYS cc_start: 0.8806 (mttp) cc_final: 0.8068 (mtmm) REVERT: T 86 TYR cc_start: 0.8276 (m-80) cc_final: 0.7967 (m-80) REVERT: T 89 LYS cc_start: 0.7753 (mmmt) cc_final: 0.7476 (mmmt) REVERT: T 96 GLU cc_start: 0.7912 (mm-30) cc_final: 0.7506 (mm-30) REVERT: T 98 GLN cc_start: 0.8217 (tt0) cc_final: 0.7556 (tp-100) REVERT: T 102 ARG cc_start: 0.8436 (mmt180) cc_final: 0.7815 (mmt180) REVERT: T 108 GLU cc_start: 0.7211 (tm-30) cc_final: 0.6804 (tm-30) REVERT: T 109 LEU cc_start: 0.8157 (tp) cc_final: 0.7574 (mt) REVERT: T 123 LYS cc_start: 0.8185 (ttpp) cc_final: 0.7920 (ttpp) REVERT: U 45 THR cc_start: 0.8109 (p) cc_final: 0.7788 (p) REVERT: U 49 ARG cc_start: 0.8258 (mpt180) cc_final: 0.8057 (mtt90) REVERT: U 70 LEU cc_start: 0.8297 (mp) cc_final: 0.7995 (mm) REVERT: U 82 LEU cc_start: 0.8044 (mt) cc_final: 0.7745 (mt) REVERT: U 93 GLN cc_start: 0.8260 (tt0) cc_final: 0.7703 (tm-30) REVERT: U 120 MET cc_start: 0.6647 (mtt) cc_final: 0.6431 (mtt) REVERT: U 126 LEU cc_start: 0.8532 (tp) cc_final: 0.8312 (tp) REVERT: U 129 ARG cc_start: 0.7967 (ttt90) cc_final: 0.7430 (ttt90) REVERT: V 27 GLN cc_start: 0.8101 (tp-100) cc_final: 0.7413 (tp-100) REVERT: V 40 ARG cc_start: 0.8233 (tpp80) cc_final: 0.7829 (tpp80) REVERT: V 52 GLU cc_start: 0.7396 (mp0) cc_final: 0.7133 (mp0) REVERT: V 55 ARG cc_start: 0.8159 (mtt180) cc_final: 0.7887 (mtt180) REVERT: V 59 LYS cc_start: 0.8646 (tptm) cc_final: 0.7932 (tttp) REVERT: V 61 PHE cc_start: 0.8284 (t80) cc_final: 0.8039 (t80) REVERT: V 63 GLU cc_start: 0.8482 (mt-10) cc_final: 0.7865 (mt-10) REVERT: V 64 ASN cc_start: 0.8128 (m-40) cc_final: 0.7658 (m-40) REVERT: V 66 ILE cc_start: 0.8651 (mt) cc_final: 0.8257 (tt) REVERT: V 74 GLU cc_start: 0.8496 (mt-10) cc_final: 0.8087 (mt-10) REVERT: V 84 MET cc_start: 0.7929 (mmp) cc_final: 0.7643 (mmp) REVERT: V 96 THR cc_start: 0.7660 (m) cc_final: 0.6989 (p) REVERT: V 98 TYR cc_start: 0.7701 (m-10) cc_final: 0.7350 (m-80) REVERT: V 100 PHE cc_start: 0.7666 (m-10) cc_final: 0.7435 (m-10) REVERT: W 56 LYS cc_start: 0.7684 (mttt) cc_final: 0.7455 (mttt) REVERT: W 64 LYS cc_start: 0.7799 (mtmm) cc_final: 0.7575 (mtmm) REVERT: W 68 GLN cc_start: 0.8672 (tt0) cc_final: 0.7060 (tt0) REVERT: W 69 ARG cc_start: 0.8531 (mtm180) cc_final: 0.8019 (mtm180) REVERT: W 72 ARG cc_start: 0.8557 (mtt-85) cc_final: 0.7888 (mtm-85) REVERT: W 90 MET cc_start: 0.7719 (mmp) cc_final: 0.7019 (mmp) REVERT: W 97 GLU cc_start: 0.8082 (mt-10) cc_final: 0.7304 (mt-10) REVERT: W 103 LEU cc_start: 0.8294 (mm) cc_final: 0.7973 (mm) REVERT: W 115 LYS cc_start: 0.8593 (mmpt) cc_final: 0.8312 (mmpt) REVERT: W 126 LEU cc_start: 0.9116 (tp) cc_final: 0.8824 (tp) REVERT: W 128 ARG cc_start: 0.8473 (ttt90) cc_final: 0.7845 (ttt90) REVERT: W 130 ILE cc_start: 0.9256 (mt) cc_final: 0.9007 (mm) REVERT: X 27 GLN cc_start: 0.8141 (tp-100) cc_final: 0.7902 (tp-100) REVERT: X 52 GLU cc_start: 0.7803 (tm-30) cc_final: 0.7256 (tm-30) REVERT: X 55 ARG cc_start: 0.8461 (mtt90) cc_final: 0.7994 (mtt180) REVERT: X 59 LYS cc_start: 0.8906 (pttt) cc_final: 0.8263 (pttt) REVERT: X 64 ASN cc_start: 0.9009 (m-40) cc_final: 0.8606 (m110) REVERT: X 67 ARG cc_start: 0.8535 (ttp-110) cc_final: 0.8258 (ttp-110) REVERT: X 75 HIS cc_start: 0.8424 (t70) cc_final: 0.8086 (t70) REVERT: X 91 LYS cc_start: 0.9133 (tmtt) cc_final: 0.8663 (tmtt) REVERT: X 92 ARG cc_start: 0.8564 (tpt90) cc_final: 0.8315 (mmm160) REVERT: X 93 GLN cc_start: 0.8467 (tp-100) cc_final: 0.8045 (tp-100) outliers start: 10 outliers final: 4 residues processed: 1858 average time/residue: 0.6814 time to fit residues: 2008.1129 Evaluate side-chains 1735 residues out of total 4663 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 1730 time to evaluate : 4.861 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 562 random chunks: chunk 283 optimal weight: 0.8980 chunk 158 optimal weight: 2.9990 chunk 424 optimal weight: 4.9990 chunk 347 optimal weight: 0.9980 chunk 140 optimal weight: 0.7980 chunk 511 optimal weight: 5.9990 chunk 552 optimal weight: 3.9990 chunk 455 optimal weight: 4.9990 chunk 507 optimal weight: 3.9990 chunk 174 optimal weight: 9.9990 chunk 410 optimal weight: 0.2980 overall best weight: 1.1982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 695 ASN A1226 GLN ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 45 HIS ** C 235 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 352 ASN D 92 GLN D 106 ASN D 227 HIS E 29 HIS E 51 GLN ** F 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 373 GLN G 250 HIS G 256 ASN ** H 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 451 GLN I 298 GLN ** I 325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 357 HIS J 23 HIS J 49 GLN ** J 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 242 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 115 ASN ** R 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6797 moved from start: 0.2412 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 51389 Z= 0.226 Angle : 0.644 9.531 70958 Z= 0.351 Chirality : 0.043 0.259 8159 Planarity : 0.004 0.064 7761 Dihedral : 23.343 177.795 9801 Min Nonbonded Distance : 1.816 Molprobity Statistics. All-atom Clashscore : 11.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.24 % Favored : 97.76 % Rotamer: Outliers : 0.06 % Allowed : 2.75 % Favored : 97.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.06 (0.11), residues: 5263 helix: 1.47 (0.10), residues: 2586 sheet: 0.52 (0.18), residues: 763 loop : -0.17 (0.14), residues: 1914 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP A 837 HIS 0.015 0.001 HIS J 242 PHE 0.037 0.002 PHE E 125 TYR 0.029 0.002 TYR R 43 ARG 0.008 0.001 ARG F 333 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1816 residues out of total 4663 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1813 time to evaluate : 4.886 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: A 702 GLN cc_start: 0.8386 (mt0) cc_final: 0.8018 (tm-30) REVERT: A 737 TYR cc_start: 0.8458 (t80) cc_final: 0.8055 (t80) REVERT: A 738 LEU cc_start: 0.8818 (mt) cc_final: 0.8567 (mm) REVERT: A 743 GLU cc_start: 0.6752 (tm-30) cc_final: 0.6328 (tm-30) REVERT: A 748 HIS cc_start: 0.8138 (m-70) cc_final: 0.6912 (m-70) REVERT: A 760 TRP cc_start: 0.8145 (m100) cc_final: 0.7798 (m100) REVERT: A 761 GLU cc_start: 0.8501 (tm-30) cc_final: 0.6909 (tm-30) REVERT: A 765 LYS cc_start: 0.8785 (mmpt) cc_final: 0.7813 (mmpt) REVERT: A 772 LYS cc_start: 0.7261 (mptt) cc_final: 0.6857 (mptt) REVERT: A 784 LYS cc_start: 0.8731 (pttp) cc_final: 0.8430 (pttp) REVERT: A 787 ARG cc_start: 0.7797 (mmm160) cc_final: 0.7200 (mmm160) REVERT: A 808 GLN cc_start: 0.8400 (tp-100) cc_final: 0.7874 (tm-30) REVERT: A 820 TYR cc_start: 0.6316 (t80) cc_final: 0.6097 (t80) REVERT: A 825 GLU cc_start: 0.9093 (mm-30) cc_final: 0.8677 (mp0) REVERT: A 828 ASN cc_start: 0.8689 (m110) cc_final: 0.8007 (p0) REVERT: A 836 ARG cc_start: 0.8377 (ptm160) cc_final: 0.7800 (ptm160) REVERT: A 837 TRP cc_start: 0.7910 (t60) cc_final: 0.7704 (t60) REVERT: A 862 GLU cc_start: 0.8207 (mp0) cc_final: 0.7971 (mp0) REVERT: A 863 LEU cc_start: 0.8782 (mp) cc_final: 0.8441 (mp) REVERT: A 866 LEU cc_start: 0.8975 (mt) cc_final: 0.8493 (pp) REVERT: A 871 MET cc_start: 0.6718 (mpp) cc_final: 0.6489 (mmp) REVERT: A 934 LYS cc_start: 0.8807 (mmmm) cc_final: 0.8504 (mmmm) REVERT: A 941 MET cc_start: 0.5273 (tpt) cc_final: 0.4229 (tpt) REVERT: A 944 LYS cc_start: 0.8650 (tttm) cc_final: 0.8416 (tttm) REVERT: A 947 HIS cc_start: 0.7351 (m90) cc_final: 0.6880 (m90) REVERT: A 955 LYS cc_start: 0.8496 (tppt) cc_final: 0.8224 (tppt) REVERT: A 961 TYR cc_start: 0.8040 (t80) cc_final: 0.6756 (t80) REVERT: A 965 MET cc_start: 0.8024 (ptp) cc_final: 0.7183 (ptp) REVERT: A 995 HIS cc_start: 0.7776 (t70) cc_final: 0.7231 (t70) REVERT: A 997 ASN cc_start: 0.8625 (t0) cc_final: 0.8304 (m-40) REVERT: A 1000 GLU cc_start: 0.8201 (tt0) cc_final: 0.7438 (tm-30) REVERT: A 1002 ARG cc_start: 0.8193 (tpt90) cc_final: 0.7941 (tpt90) REVERT: A 1029 PHE cc_start: 0.7401 (m-80) cc_final: 0.6817 (m-80) REVERT: A 1042 PHE cc_start: 0.7664 (t80) cc_final: 0.7415 (t80) REVERT: A 1046 VAL cc_start: 0.7125 (t) cc_final: 0.6737 (p) REVERT: A 1051 ASP cc_start: 0.6616 (m-30) cc_final: 0.6385 (m-30) REVERT: A 1055 THR cc_start: 0.7012 (m) cc_final: 0.6787 (m) REVERT: A 1069 LYS cc_start: 0.8396 (mmmt) cc_final: 0.7997 (mmmt) REVERT: A 1073 GLU cc_start: 0.8532 (tt0) cc_final: 0.8327 (pt0) REVERT: A 1106 TYR cc_start: 0.7955 (t80) cc_final: 0.7456 (t80) REVERT: A 1109 LYS cc_start: 0.8244 (pttp) cc_final: 0.7838 (pttm) REVERT: A 1113 GLU cc_start: 0.8657 (tm-30) cc_final: 0.7343 (tm-30) REVERT: A 1117 ASP cc_start: 0.8209 (t0) cc_final: 0.7404 (m-30) REVERT: A 1123 LYS cc_start: 0.7770 (ttpp) cc_final: 0.7184 (ttmm) REVERT: A 1138 LYS cc_start: 0.7398 (ptmt) cc_final: 0.6922 (pttt) REVERT: A 1163 ILE cc_start: 0.8107 (mt) cc_final: 0.7808 (mp) REVERT: A 1169 ARG cc_start: 0.7968 (mtt-85) cc_final: 0.6761 (ttm110) REVERT: A 1171 LEU cc_start: 0.7992 (mt) cc_final: 0.7733 (mt) REVERT: A 1172 ASP cc_start: 0.7898 (m-30) cc_final: 0.6791 (p0) REVERT: A 1180 PHE cc_start: 0.6966 (m-80) cc_final: 0.6711 (m-80) REVERT: A 1186 SER cc_start: 0.8224 (m) cc_final: 0.7672 (p) REVERT: A 1192 MET cc_start: 0.7521 (tpt) cc_final: 0.7256 (ttm) REVERT: A 1194 LYS cc_start: 0.8612 (mttm) cc_final: 0.8225 (mttt) REVERT: A 1201 ASP cc_start: 0.7667 (m-30) cc_final: 0.7445 (p0) REVERT: A 1202 ASP cc_start: 0.6461 (p0) cc_final: 0.5816 (t0) REVERT: A 1207 GLU cc_start: 0.7636 (tp30) cc_final: 0.7333 (mm-30) REVERT: A 1214 MET cc_start: 0.8543 (mtt) cc_final: 0.8135 (tpp) REVERT: A 1215 GLN cc_start: 0.7893 (tm-30) cc_final: 0.7525 (tm-30) REVERT: A 1228 GLN cc_start: 0.8334 (mt0) cc_final: 0.7601 (mt0) REVERT: A 1239 SER cc_start: 0.8435 (m) cc_final: 0.8017 (p) REVERT: A 1247 LYS cc_start: 0.8819 (mtmt) cc_final: 0.7687 (ttpt) REVERT: A 1254 LEU cc_start: 0.9042 (mt) cc_final: 0.8571 (pp) REVERT: A 1269 THR cc_start: 0.8026 (t) cc_final: 0.7812 (m) REVERT: A 1271 MET cc_start: 0.7659 (tpp) cc_final: 0.7453 (tpp) REVERT: A 1276 ASP cc_start: 0.7769 (m-30) cc_final: 0.7321 (m-30) REVERT: A 1279 GLU cc_start: 0.8131 (mt-10) cc_final: 0.7896 (mt-10) REVERT: A 1282 LEU cc_start: 0.8511 (mt) cc_final: 0.8182 (tt) REVERT: A 1347 MET cc_start: 0.8369 (tpp) cc_final: 0.7322 (tpp) REVERT: A 1349 LYS cc_start: 0.8554 (tttt) cc_final: 0.8323 (tttt) REVERT: A 1350 GLN cc_start: 0.8961 (mt0) cc_final: 0.8571 (mt0) REVERT: A 1351 CYS cc_start: 0.8957 (m) cc_final: 0.8298 (m) REVERT: A 1352 GLN cc_start: 0.8526 (tm-30) cc_final: 0.7851 (tm-30) REVERT: A 1367 TYR cc_start: 0.6547 (m-80) cc_final: 0.6047 (m-80) REVERT: B 204 MET cc_start: 0.7502 (tmm) cc_final: 0.7149 (tmm) REVERT: B 306 ARG cc_start: 0.7651 (mtp85) cc_final: 0.7403 (mtp85) REVERT: B 732 GLU cc_start: 0.8351 (mp0) cc_final: 0.7895 (mp0) REVERT: C 34 LYS cc_start: 0.6389 (tptp) cc_final: 0.4836 (mttp) REVERT: C 35 ASP cc_start: 0.6739 (t0) cc_final: 0.5910 (t0) REVERT: C 47 LYS cc_start: 0.8644 (tppp) cc_final: 0.8387 (tppp) REVERT: C 106 MET cc_start: 0.6740 (mmm) cc_final: 0.6342 (mmm) REVERT: C 114 HIS cc_start: 0.8769 (m90) cc_final: 0.8550 (m-70) REVERT: C 124 GLU cc_start: 0.6325 (pp20) cc_final: 0.5949 (tm-30) REVERT: C 125 PHE cc_start: 0.7556 (m-80) cc_final: 0.6993 (m-80) REVERT: C 148 ARG cc_start: 0.7793 (ptm-80) cc_final: 0.7390 (ptm-80) REVERT: C 185 HIS cc_start: 0.7472 (m-70) cc_final: 0.7154 (m170) REVERT: C 186 ASP cc_start: 0.7025 (m-30) cc_final: 0.6724 (m-30) REVERT: C 222 PHE cc_start: 0.8134 (t80) cc_final: 0.7703 (t80) REVERT: C 223 LEU cc_start: 0.8128 (tp) cc_final: 0.7341 (tp) REVERT: C 238 MET cc_start: 0.6173 (mtp) cc_final: 0.5429 (mtp) REVERT: C 239 MET cc_start: 0.6325 (tmm) cc_final: 0.5904 (tmm) REVERT: C 241 GLU cc_start: 0.7043 (mm-30) cc_final: 0.6762 (mp0) REVERT: C 249 LYS cc_start: 0.7815 (tttm) cc_final: 0.7313 (tttm) REVERT: C 311 PHE cc_start: 0.7251 (p90) cc_final: 0.6895 (p90) REVERT: C 332 GLU cc_start: 0.8378 (mp0) cc_final: 0.8176 (mp0) REVERT: C 336 GLU cc_start: 0.7459 (tp30) cc_final: 0.7236 (tp30) REVERT: C 340 MET cc_start: 0.4508 (mmp) cc_final: 0.4221 (mmp) REVERT: C 341 LEU cc_start: 0.7446 (tp) cc_final: 0.6980 (tp) REVERT: C 343 GLU cc_start: 0.7153 (mp0) cc_final: 0.6891 (mp0) REVERT: C 346 ARG cc_start: 0.7870 (ptp-170) cc_final: 0.7408 (ttm170) REVERT: C 365 PHE cc_start: 0.7909 (t80) cc_final: 0.7204 (t80) REVERT: C 372 GLU cc_start: 0.8908 (mm-30) cc_final: 0.7136 (mm-30) REVERT: C 375 ARG cc_start: 0.8185 (ttm110) cc_final: 0.6764 (mtm-85) REVERT: C 397 TRP cc_start: 0.7351 (t60) cc_final: 0.6775 (t60) REVERT: C 405 LYS cc_start: 0.8395 (ptpt) cc_final: 0.7843 (mtmt) REVERT: C 417 GLU cc_start: 0.7503 (pm20) cc_final: 0.7249 (pm20) REVERT: C 418 GLU cc_start: 0.8102 (tt0) cc_final: 0.7599 (tt0) REVERT: C 421 GLU cc_start: 0.7111 (mt-10) cc_final: 0.6886 (mt-10) REVERT: C 422 HIS cc_start: 0.7175 (m90) cc_final: 0.6906 (m-70) REVERT: C 430 HIS cc_start: 0.7877 (m90) cc_final: 0.7530 (m90) REVERT: D 1 MET cc_start: 0.4807 (tpp) cc_final: 0.4423 (tpp) REVERT: D 6 GLU cc_start: 0.6811 (tt0) cc_final: 0.6510 (tm-30) REVERT: D 52 SER cc_start: 0.7635 (t) cc_final: 0.7236 (m) REVERT: D 101 ARG cc_start: 0.8060 (ttt-90) cc_final: 0.7694 (ttt-90) REVERT: D 103 MET cc_start: 0.7525 (ttm) cc_final: 0.7189 (tpt) REVERT: D 174 GLU cc_start: 0.8575 (tp30) cc_final: 0.8298 (mm-30) REVERT: D 206 ARG cc_start: 0.7505 (ptm160) cc_final: 0.7029 (ptm-80) REVERT: D 220 MET cc_start: 0.7926 (pmm) cc_final: 0.7495 (pmm) REVERT: D 261 ASN cc_start: 0.6425 (m-40) cc_final: 0.6162 (t0) REVERT: D 270 LYS cc_start: 0.7898 (pttp) cc_final: 0.7690 (pttm) REVERT: E 24 THR cc_start: 0.8225 (p) cc_final: 0.7938 (t) REVERT: E 31 LYS cc_start: 0.8801 (mmtm) cc_final: 0.8295 (mmtm) REVERT: E 58 CYS cc_start: 0.8279 (m) cc_final: 0.7776 (m) REVERT: E 69 LYS cc_start: 0.7589 (mtpp) cc_final: 0.7351 (mtmm) REVERT: E 70 MET cc_start: 0.7216 (mmm) cc_final: 0.6793 (mmm) REVERT: E 114 GLU cc_start: 0.6345 (mt-10) cc_final: 0.6115 (mt-10) REVERT: E 122 MET cc_start: 0.6233 (tpt) cc_final: 0.5751 (tpt) REVERT: E 140 TYR cc_start: 0.7026 (m-10) cc_final: 0.6510 (m-10) REVERT: E 147 LEU cc_start: 0.8257 (mt) cc_final: 0.7761 (mt) REVERT: E 177 LYS cc_start: 0.6811 (ttmm) cc_final: 0.6441 (ttpt) REVERT: E 187 GLU cc_start: 0.8505 (tt0) cc_final: 0.8267 (tt0) REVERT: E 188 SER cc_start: 0.8476 (m) cc_final: 0.8258 (p) REVERT: E 195 SER cc_start: 0.6890 (m) cc_final: 0.6527 (p) REVERT: E 210 LYS cc_start: 0.7778 (tptt) cc_final: 0.7329 (tptt) REVERT: E 225 GLU cc_start: 0.4982 (pm20) cc_final: 0.4615 (pm20) REVERT: E 228 GLU cc_start: 0.5362 (pt0) cc_final: 0.5135 (pt0) REVERT: E 239 LYS cc_start: 0.7526 (mttp) cc_final: 0.7035 (mmtm) REVERT: E 241 LYS cc_start: 0.7729 (ttmt) cc_final: 0.7369 (ttmt) REVERT: E 247 VAL cc_start: 0.7672 (p) cc_final: 0.7414 (m) REVERT: E 283 LYS cc_start: 0.8691 (mtmt) cc_final: 0.8395 (mtmt) REVERT: E 286 GLN cc_start: 0.7843 (tm-30) cc_final: 0.6854 (tm-30) REVERT: E 287 GLU cc_start: 0.8131 (mm-30) cc_final: 0.7633 (mm-30) REVERT: E 290 LYS cc_start: 0.7825 (mtmt) cc_final: 0.6717 (mtmt) REVERT: E 294 LYS cc_start: 0.8438 (mttm) cc_final: 0.7943 (mttm) REVERT: E 305 PRO cc_start: 0.8042 (Cg_exo) cc_final: 0.7677 (Cg_endo) REVERT: E 315 MET cc_start: 0.5095 (mmm) cc_final: 0.4497 (mmt) REVERT: E 317 ASP cc_start: 0.7470 (t70) cc_final: 0.7125 (t70) REVERT: E 319 GLU cc_start: 0.8200 (mt-10) cc_final: 0.7823 (mt-10) REVERT: E 332 ILE cc_start: 0.8207 (tp) cc_final: 0.7767 (mp) REVERT: E 335 VAL cc_start: 0.7060 (m) cc_final: 0.6737 (p) REVERT: E 342 ARG cc_start: 0.6784 (mtt90) cc_final: 0.6301 (mtt-85) REVERT: E 381 ARG cc_start: 0.8306 (mtp-110) cc_final: 0.8100 (mmm-85) REVERT: E 394 GLN cc_start: 0.7355 (mt0) cc_final: 0.7059 (mt0) REVERT: E 397 SER cc_start: 0.8619 (m) cc_final: 0.8317 (m) REVERT: E 414 TYR cc_start: 0.7647 (t80) cc_final: 0.6925 (t80) REVERT: E 417 GLN cc_start: 0.7976 (pt0) cc_final: 0.7578 (mt0) REVERT: E 418 LEU cc_start: 0.7759 (mm) cc_final: 0.7464 (mm) REVERT: E 419 LEU cc_start: 0.8909 (mt) cc_final: 0.8625 (mt) REVERT: E 422 CYS cc_start: 0.8242 (m) cc_final: 0.7952 (m) REVERT: E 437 ASN cc_start: 0.8061 (m110) cc_final: 0.7763 (p0) REVERT: E 441 GLU cc_start: 0.7931 (tp30) cc_final: 0.7585 (tp30) REVERT: E 452 SER cc_start: 0.7926 (m) cc_final: 0.7541 (p) REVERT: F 29 LEU cc_start: 0.7184 (mt) cc_final: 0.6234 (mt) REVERT: F 44 MET cc_start: 0.7337 (mtp) cc_final: 0.6569 (mtp) REVERT: F 51 ARG cc_start: 0.8307 (mtm110) cc_final: 0.7943 (ttm110) REVERT: F 52 ARG cc_start: 0.8767 (ttt90) cc_final: 0.8187 (tpp80) REVERT: F 59 LYS cc_start: 0.8046 (mmmt) cc_final: 0.7297 (mmmm) REVERT: F 60 MET cc_start: 0.7515 (ttm) cc_final: 0.7090 (mtm) REVERT: F 78 SER cc_start: 0.8198 (t) cc_final: 0.7919 (m) REVERT: F 81 LYS cc_start: 0.8200 (ptpp) cc_final: 0.7830 (mtmt) REVERT: F 86 MET cc_start: 0.7356 (mmp) cc_final: 0.6492 (mmp) REVERT: F 90 GLN cc_start: 0.8139 (mm-40) cc_final: 0.7591 (mm110) REVERT: F 94 LYS cc_start: 0.8514 (mmtt) cc_final: 0.8089 (mmtt) REVERT: F 107 PHE cc_start: 0.7645 (m-80) cc_final: 0.7386 (m-80) REVERT: F 129 ILE cc_start: 0.8226 (mt) cc_final: 0.7931 (mm) REVERT: F 134 GLU cc_start: 0.7026 (mp0) cc_final: 0.6652 (mp0) REVERT: F 142 GLU cc_start: 0.6388 (tm-30) cc_final: 0.6067 (tm-30) REVERT: F 157 LYS cc_start: 0.7396 (ptpt) cc_final: 0.7023 (ptpp) REVERT: F 161 LYS cc_start: 0.8123 (ptmm) cc_final: 0.7675 (ptmm) REVERT: F 164 ASP cc_start: 0.7401 (p0) cc_final: 0.7154 (p0) REVERT: F 167 THR cc_start: 0.6815 (m) cc_final: 0.6606 (p) REVERT: F 171 LEU cc_start: 0.7858 (mt) cc_final: 0.7327 (tp) REVERT: F 198 LYS cc_start: 0.7657 (ptmm) cc_final: 0.7376 (ptmm) REVERT: F 215 MET cc_start: 0.3908 (ttt) cc_final: 0.3598 (ttt) REVERT: F 232 ARG cc_start: 0.7856 (mtp85) cc_final: 0.6511 (mtm180) REVERT: F 233 LYS cc_start: 0.8147 (ptmm) cc_final: 0.7920 (ptmm) REVERT: F 242 HIS cc_start: 0.7164 (t-90) cc_final: 0.6909 (t-90) REVERT: F 243 GLU cc_start: 0.8122 (mt-10) cc_final: 0.7399 (mt-10) REVERT: F 246 VAL cc_start: 0.7965 (t) cc_final: 0.7508 (p) REVERT: F 247 ILE cc_start: 0.8052 (mt) cc_final: 0.7755 (mm) REVERT: F 258 PHE cc_start: 0.8524 (m-80) cc_final: 0.7922 (m-80) REVERT: F 275 THR cc_start: 0.8588 (m) cc_final: 0.8239 (p) REVERT: F 276 LYS cc_start: 0.8524 (tppt) cc_final: 0.8173 (ttmt) REVERT: F 281 LYS cc_start: 0.8705 (tttt) cc_final: 0.8471 (tttm) REVERT: F 294 PHE cc_start: 0.6876 (t80) cc_final: 0.5963 (t80) REVERT: F 295 ILE cc_start: 0.7507 (mt) cc_final: 0.7280 (mm) REVERT: F 311 ARG cc_start: 0.8244 (mtp85) cc_final: 0.7569 (mmm160) REVERT: F 319 PRO cc_start: 0.8780 (Cg_endo) cc_final: 0.8486 (Cg_exo) REVERT: F 322 MET cc_start: 0.6786 (ptp) cc_final: 0.6029 (ptm) REVERT: F 353 ILE cc_start: 0.8070 (mt) cc_final: 0.7774 (tp) REVERT: F 358 SER cc_start: 0.7807 (m) cc_final: 0.7583 (p) REVERT: F 365 LYS cc_start: 0.8632 (ttmm) cc_final: 0.8089 (ttmm) REVERT: F 371 ARG cc_start: 0.8568 (mmm160) cc_final: 0.7970 (tpt170) REVERT: F 373 GLN cc_start: 0.8861 (mt0) cc_final: 0.8639 (mt0) REVERT: F 375 GLU cc_start: 0.7914 (mt-10) cc_final: 0.6803 (mt-10) REVERT: F 384 LEU cc_start: 0.8259 (tp) cc_final: 0.7972 (tp) REVERT: F 396 LEU cc_start: 0.8347 (tp) cc_final: 0.8112 (tp) REVERT: F 397 ARG cc_start: 0.7837 (mtm-85) cc_final: 0.7523 (mtm-85) REVERT: F 398 TYR cc_start: 0.7914 (t80) cc_final: 0.7403 (t80) REVERT: F 401 ASN cc_start: 0.8262 (m-40) cc_final: 0.7955 (m-40) REVERT: F 407 GLN cc_start: 0.8260 (tm-30) cc_final: 0.7329 (tm-30) REVERT: F 411 MET cc_start: 0.8364 (mmm) cc_final: 0.7297 (mmm) REVERT: F 424 LYS cc_start: 0.8946 (mtmm) cc_final: 0.8565 (mttm) REVERT: F 439 TYR cc_start: 0.7353 (t80) cc_final: 0.5662 (t80) REVERT: F 443 ASN cc_start: 0.7743 (m-40) cc_final: 0.7049 (m-40) REVERT: G 27 HIS cc_start: 0.6764 (m90) cc_final: 0.6486 (m170) REVERT: G 61 ILE cc_start: 0.8290 (tt) cc_final: 0.7893 (pt) REVERT: G 63 ASP cc_start: 0.8049 (m-30) cc_final: 0.7763 (m-30) REVERT: G 90 LEU cc_start: 0.8288 (mm) cc_final: 0.7960 (mt) REVERT: G 117 LYS cc_start: 0.8158 (pttm) cc_final: 0.7021 (pttm) REVERT: G 123 GLU cc_start: 0.7720 (mm-30) cc_final: 0.7428 (mm-30) REVERT: G 124 ASN cc_start: 0.8636 (m110) cc_final: 0.8239 (m110) REVERT: G 131 LEU cc_start: 0.7428 (tp) cc_final: 0.7078 (mm) REVERT: G 133 ILE cc_start: 0.8501 (mt) cc_final: 0.8188 (tp) REVERT: G 134 LYS cc_start: 0.8324 (mtmm) cc_final: 0.8062 (mtmm) REVERT: G 190 GLN cc_start: 0.8529 (tt0) cc_final: 0.8144 (tt0) REVERT: G 191 ARG cc_start: 0.8617 (ttp-170) cc_final: 0.8147 (ttp-110) REVERT: G 222 PHE cc_start: 0.6841 (m-80) cc_final: 0.6378 (m-80) REVERT: G 258 ARG cc_start: 0.6866 (mmp80) cc_final: 0.6597 (mmp80) REVERT: G 260 GLN cc_start: 0.6610 (tp40) cc_final: 0.6274 (tp40) REVERT: G 268 MET cc_start: 0.7851 (mtp) cc_final: 0.7512 (mtp) REVERT: G 271 GLN cc_start: 0.8354 (mt0) cc_final: 0.7870 (mt0) REVERT: G 277 LYS cc_start: 0.7472 (mtmm) cc_final: 0.6986 (mtmm) REVERT: G 282 GLU cc_start: 0.7830 (pm20) cc_final: 0.7627 (pm20) REVERT: G 284 LEU cc_start: 0.8807 (tp) cc_final: 0.8502 (tp) REVERT: G 289 ASN cc_start: 0.8336 (m110) cc_final: 0.7958 (m-40) REVERT: G 290 LYS cc_start: 0.8744 (mtmm) cc_final: 0.8516 (mtmm) REVERT: G 314 ASN cc_start: 0.8065 (p0) cc_final: 0.7820 (t0) REVERT: G 315 MET cc_start: 0.7725 (mmp) cc_final: 0.7496 (mmt) REVERT: G 316 LEU cc_start: 0.7246 (mt) cc_final: 0.6635 (mp) REVERT: G 319 GLU cc_start: 0.7846 (mt-10) cc_final: 0.7230 (pm20) REVERT: G 320 ILE cc_start: 0.8389 (mt) cc_final: 0.7260 (mt) REVERT: G 321 PHE cc_start: 0.8196 (m-80) cc_final: 0.7504 (m-80) REVERT: G 337 VAL cc_start: 0.5637 (t) cc_final: 0.5204 (m) REVERT: G 355 SER cc_start: 0.7449 (t) cc_final: 0.7198 (p) REVERT: G 362 ASP cc_start: 0.7929 (m-30) cc_final: 0.7038 (p0) REVERT: G 369 ILE cc_start: 0.8012 (mt) cc_final: 0.7796 (mt) REVERT: G 371 ARG cc_start: 0.6206 (mtm110) cc_final: 0.5859 (mtm180) REVERT: G 377 LYS cc_start: 0.8626 (ttmt) cc_final: 0.8317 (ttmt) REVERT: G 385 GLU cc_start: 0.8446 (pt0) cc_final: 0.7844 (pp20) REVERT: G 386 ARG cc_start: 0.8265 (mtp85) cc_final: 0.7746 (mtp85) REVERT: G 387 ARG cc_start: 0.8363 (tpt170) cc_final: 0.7702 (tpm170) REVERT: G 394 GLN cc_start: 0.7785 (mp10) cc_final: 0.7456 (mp10) REVERT: G 402 LEU cc_start: 0.7167 (tp) cc_final: 0.6653 (tp) REVERT: G 406 MET cc_start: 0.8185 (mtm) cc_final: 0.7861 (mtm) REVERT: G 419 LEU cc_start: 0.8000 (mt) cc_final: 0.7616 (mt) REVERT: G 427 GLN cc_start: 0.8309 (tp40) cc_final: 0.8049 (tp40) REVERT: G 443 LYS cc_start: 0.8678 (ttmt) cc_final: 0.8343 (ttmt) REVERT: G 444 LEU cc_start: 0.7954 (mt) cc_final: 0.7641 (pp) REVERT: G 451 ARG cc_start: 0.7498 (mtm180) cc_final: 0.6961 (mtm180) REVERT: H 42 GLU cc_start: 0.6558 (mt-10) cc_final: 0.6317 (tt0) REVERT: H 47 GLN cc_start: 0.6801 (mm-40) cc_final: 0.6359 (mm-40) REVERT: H 59 LYS cc_start: 0.8351 (mmmm) cc_final: 0.7618 (mmmm) REVERT: H 60 MET cc_start: 0.8097 (ttp) cc_final: 0.7797 (ttp) REVERT: H 63 ASN cc_start: 0.7573 (m110) cc_final: 0.7230 (m110) REVERT: H 81 LYS cc_start: 0.8929 (mtmt) cc_final: 0.8630 (mtmm) REVERT: H 105 GLU cc_start: 0.7575 (mt-10) cc_final: 0.7163 (mt-10) REVERT: H 108 SER cc_start: 0.7922 (t) cc_final: 0.7437 (p) REVERT: H 113 LYS cc_start: 0.7897 (mtmm) cc_final: 0.7340 (mtmm) REVERT: H 117 LEU cc_start: 0.8446 (mt) cc_final: 0.8124 (mt) REVERT: H 121 PHE cc_start: 0.7952 (m-10) cc_final: 0.7709 (m-80) REVERT: H 127 ILE cc_start: 0.7308 (mm) cc_final: 0.6965 (mp) REVERT: H 131 GLU cc_start: 0.6986 (tt0) cc_final: 0.6731 (tt0) REVERT: H 144 GLN cc_start: 0.7152 (tt0) cc_final: 0.6747 (pp30) REVERT: H 165 MET cc_start: 0.6874 (mtp) cc_final: 0.6649 (mtt) REVERT: H 174 LYS cc_start: 0.8444 (mtpp) cc_final: 0.7855 (mtpp) REVERT: H 206 PHE cc_start: 0.6177 (t80) cc_final: 0.5852 (t80) REVERT: H 215 MET cc_start: 0.6896 (mmp) cc_final: 0.6655 (mmp) REVERT: H 231 LYS cc_start: 0.7232 (tppt) cc_final: 0.6934 (mttp) REVERT: H 243 GLU cc_start: 0.6970 (mt-10) cc_final: 0.6161 (mt-10) REVERT: H 247 ILE cc_start: 0.8273 (mt) cc_final: 0.8020 (mm) REVERT: H 258 PHE cc_start: 0.7680 (m-80) cc_final: 0.7300 (m-80) REVERT: H 270 ARG cc_start: 0.8272 (tpp-160) cc_final: 0.7865 (mmt90) REVERT: H 271 ASP cc_start: 0.8124 (m-30) cc_final: 0.7791 (m-30) REVERT: H 272 GLN cc_start: 0.8377 (mm110) cc_final: 0.8038 (mm-40) REVERT: H 273 ILE cc_start: 0.8494 (tp) cc_final: 0.8013 (pt) REVERT: H 279 GLU cc_start: 0.7865 (mt-10) cc_final: 0.7392 (mt-10) REVERT: H 293 LEU cc_start: 0.7702 (tp) cc_final: 0.7472 (tp) REVERT: H 300 MET cc_start: 0.7529 (tpp) cc_final: 0.6897 (mmp) REVERT: H 301 LEU cc_start: 0.7981 (mp) cc_final: 0.7725 (mt) REVERT: H 329 VAL cc_start: 0.8375 (t) cc_final: 0.8144 (m) REVERT: H 332 THR cc_start: 0.7001 (m) cc_final: 0.6631 (m) REVERT: H 333 ARG cc_start: 0.6333 (mtp-110) cc_final: 0.6081 (mtp-110) REVERT: H 355 THR cc_start: 0.8549 (t) cc_final: 0.7960 (m) REVERT: H 357 LYS cc_start: 0.7564 (mmpt) cc_final: 0.7265 (mmpt) REVERT: H 389 LYS cc_start: 0.8506 (tttm) cc_final: 0.7293 (ttpp) REVERT: H 390 THR cc_start: 0.7546 (p) cc_final: 0.7301 (t) REVERT: H 393 GLU cc_start: 0.7189 (mt-10) cc_final: 0.6835 (mt-10) REVERT: H 405 VAL cc_start: 0.8086 (t) cc_final: 0.7752 (m) REVERT: H 422 ASP cc_start: 0.8356 (m-30) cc_final: 0.7976 (m-30) REVERT: H 424 LYS cc_start: 0.8532 (mmtp) cc_final: 0.8062 (mtmt) REVERT: H 436 SER cc_start: 0.8907 (t) cc_final: 0.8636 (p) REVERT: H 438 LYS cc_start: 0.8568 (ttmt) cc_final: 0.8151 (ttmt) REVERT: H 441 GLN cc_start: 0.8353 (mt0) cc_final: 0.7903 (mt0) REVERT: I 55 ARG cc_start: 0.8563 (mtp180) cc_final: 0.8123 (mtp180) REVERT: I 56 GLU cc_start: 0.8096 (mt-10) cc_final: 0.7272 (mt-10) REVERT: I 68 LYS cc_start: 0.8215 (mtmm) cc_final: 0.7895 (ptmt) REVERT: I 102 PHE cc_start: 0.7039 (t80) cc_final: 0.6315 (t80) REVERT: I 108 SER cc_start: 0.7682 (p) cc_final: 0.7216 (t) REVERT: I 119 GLU cc_start: 0.8121 (tp30) cc_final: 0.7491 (mm-30) REVERT: I 121 LEU cc_start: 0.8427 (tp) cc_final: 0.8181 (tp) REVERT: I 122 MET cc_start: 0.8123 (tpp) cc_final: 0.7563 (tpp) REVERT: I 126 ARG cc_start: 0.7435 (mtp85) cc_final: 0.6726 (ttt180) REVERT: I 132 ARG cc_start: 0.6907 (ttp-110) cc_final: 0.6062 (ptp-110) REVERT: I 139 VAL cc_start: 0.7658 (m) cc_final: 0.7439 (t) REVERT: I 177 LYS cc_start: 0.7506 (tttm) cc_final: 0.7144 (tttm) REVERT: I 182 ASP cc_start: 0.6508 (m-30) cc_final: 0.6180 (m-30) REVERT: I 187 GLU cc_start: 0.8426 (mt-10) cc_final: 0.7957 (mm-30) REVERT: I 193 LYS cc_start: 0.8281 (mttp) cc_final: 0.8064 (mttp) REVERT: I 199 VAL cc_start: 0.7126 (t) cc_final: 0.6826 (p) REVERT: I 210 LYS cc_start: 0.7493 (ttpt) cc_final: 0.7048 (ttpt) REVERT: I 250 HIS cc_start: 0.7729 (t70) cc_final: 0.7018 (t70) REVERT: I 252 LEU cc_start: 0.8937 (mt) cc_final: 0.8634 (mm) REVERT: I 269 MET cc_start: 0.7140 (mmp) cc_final: 0.6837 (mmp) REVERT: I 279 GLU cc_start: 0.7678 (pt0) cc_final: 0.7318 (pt0) REVERT: I 285 ARG cc_start: 0.7291 (mtm-85) cc_final: 0.6768 (mtt90) REVERT: I 287 GLU cc_start: 0.8346 (mm-30) cc_final: 0.7454 (tt0) REVERT: I 288 VAL cc_start: 0.8048 (t) cc_final: 0.7733 (p) REVERT: I 289 ASN cc_start: 0.8174 (m-40) cc_final: 0.7704 (m-40) REVERT: I 290 LYS cc_start: 0.8836 (mttp) cc_final: 0.8570 (mtpp) REVERT: I 292 VAL cc_start: 0.8356 (t) cc_final: 0.8150 (p) REVERT: I 311 ASP cc_start: 0.6697 (t0) cc_final: 0.5471 (t0) REVERT: I 317 ASP cc_start: 0.6706 (t0) cc_final: 0.6396 (t0) REVERT: I 319 GLU cc_start: 0.7507 (mt-10) cc_final: 0.7087 (mt-10) REVERT: I 325 ASN cc_start: 0.8116 (m-40) cc_final: 0.7889 (m-40) REVERT: I 326 LYS cc_start: 0.7784 (tptp) cc_final: 0.7513 (tptp) REVERT: I 338 LEU cc_start: 0.6420 (mt) cc_final: 0.5957 (mm) REVERT: I 344 MET cc_start: 0.5573 (mmm) cc_final: 0.5103 (mmm) REVERT: I 357 HIS cc_start: 0.6917 (m90) cc_final: 0.6604 (m90) REVERT: I 391 GLU cc_start: 0.8162 (tt0) cc_final: 0.7000 (tp30) REVERT: I 396 GLU cc_start: 0.8057 (tp30) cc_final: 0.7656 (tp30) REVERT: I 425 LEU cc_start: 0.8486 (mp) cc_final: 0.7804 (tt) REVERT: I 440 ASN cc_start: 0.8688 (m110) cc_final: 0.8425 (m110) REVERT: I 443 LYS cc_start: 0.8438 (ptpt) cc_final: 0.8161 (pttp) REVERT: I 451 ARG cc_start: 0.7621 (mtm-85) cc_final: 0.6975 (ptm160) REVERT: J 44 MET cc_start: 0.7124 (mtp) cc_final: 0.6746 (mtp) REVERT: J 47 GLN cc_start: 0.7772 (mm-40) cc_final: 0.7190 (mm-40) REVERT: J 59 LYS cc_start: 0.8542 (tppp) cc_final: 0.7876 (tppt) REVERT: J 63 ASN cc_start: 0.7788 (m-40) cc_final: 0.7524 (m110) REVERT: J 107 PHE cc_start: 0.7391 (m-80) cc_final: 0.7144 (m-80) REVERT: J 115 GLU cc_start: 0.7606 (tp30) cc_final: 0.7202 (tp30) REVERT: J 125 ILE cc_start: 0.7814 (mm) cc_final: 0.7008 (tp) REVERT: J 129 ILE cc_start: 0.7592 (mt) cc_final: 0.6813 (tp) REVERT: J 140 VAL cc_start: 0.7463 (t) cc_final: 0.7117 (m) REVERT: J 142 GLU cc_start: 0.6892 (pt0) cc_final: 0.6663 (pt0) REVERT: J 144 GLN cc_start: 0.7876 (tt0) cc_final: 0.7439 (tt0) REVERT: J 157 LYS cc_start: 0.6583 (mttm) cc_final: 0.6315 (mttm) REVERT: J 175 MET cc_start: 0.8359 (tpp) cc_final: 0.7804 (mmm) REVERT: J 243 GLU cc_start: 0.7530 (mt-10) cc_final: 0.6842 (mt-10) REVERT: J 252 GLN cc_start: 0.7685 (tp-100) cc_final: 0.7192 (tp40) REVERT: J 254 PHE cc_start: 0.7161 (p90) cc_final: 0.6223 (p90) REVERT: J 266 ARG cc_start: 0.6989 (mtm-85) cc_final: 0.6452 (mtm-85) REVERT: J 276 LYS cc_start: 0.8071 (mptt) cc_final: 0.7691 (tptt) REVERT: J 292 VAL cc_start: 0.7535 (t) cc_final: 0.7017 (m) REVERT: J 294 PHE cc_start: 0.6774 (t80) cc_final: 0.6314 (t80) REVERT: J 299 HIS cc_start: 0.7298 (p90) cc_final: 0.6073 (p90) REVERT: J 300 MET cc_start: 0.6979 (mmm) cc_final: 0.6212 (mpp) REVERT: J 309 ILE cc_start: 0.8693 (mt) cc_final: 0.8353 (mm) REVERT: J 313 LEU cc_start: 0.8547 (mt) cc_final: 0.8312 (mt) REVERT: J 337 TYR cc_start: 0.7996 (p90) cc_final: 0.7688 (p90) REVERT: J 338 LYS cc_start: 0.8431 (ttmt) cc_final: 0.8045 (ttmm) REVERT: J 341 HIS cc_start: 0.6902 (p-80) cc_final: 0.6667 (p-80) REVERT: J 362 GLN cc_start: 0.8050 (mp10) cc_final: 0.7717 (mp10) REVERT: J 365 LYS cc_start: 0.8515 (pttp) cc_final: 0.8285 (ttpp) REVERT: J 374 GLU cc_start: 0.7570 (tp30) cc_final: 0.6828 (tp30) REVERT: J 378 GLU cc_start: 0.7178 (mp0) cc_final: 0.6854 (mp0) REVERT: J 385 ASP cc_start: 0.7787 (t70) cc_final: 0.7547 (t0) REVERT: J 389 LYS cc_start: 0.7818 (ptmm) cc_final: 0.7362 (tppt) REVERT: J 390 THR cc_start: 0.8631 (m) cc_final: 0.8131 (p) REVERT: J 393 GLU cc_start: 0.7679 (mt-10) cc_final: 0.7155 (mt-10) REVERT: J 402 LEU cc_start: 0.8107 (mt) cc_final: 0.7718 (mt) REVERT: J 403 ILE cc_start: 0.8113 (mt) cc_final: 0.7754 (mm) REVERT: J 414 LYS cc_start: 0.8356 (mptt) cc_final: 0.8128 (mptt) REVERT: J 422 ASP cc_start: 0.7661 (m-30) cc_final: 0.7429 (t0) REVERT: J 431 LEU cc_start: 0.7653 (mp) cc_final: 0.7194 (mp) REVERT: J 432 ASP cc_start: 0.6608 (p0) cc_final: 0.6083 (p0) REVERT: J 440 VAL cc_start: 0.7875 (t) cc_final: 0.7614 (m) REVERT: J 449 ASP cc_start: 0.6467 (p0) cc_final: 0.6182 (p0) REVERT: J 450 ASP cc_start: 0.7836 (t70) cc_final: 0.7042 (t0) REVERT: J 451 GLN cc_start: 0.8069 (mm-40) cc_final: 0.7572 (mm-40) REVERT: J 457 SER cc_start: 0.7434 (m) cc_final: 0.7173 (t) REVERT: K 96 LYS cc_start: 0.8423 (tppp) cc_final: 0.8132 (tppt) REVERT: K 119 GLU cc_start: 0.8285 (tt0) cc_final: 0.7786 (tp30) REVERT: K 155 MET cc_start: 0.3806 (mtm) cc_final: 0.3547 (mtm) REVERT: K 182 LYS cc_start: 0.8641 (pttp) cc_final: 0.8237 (pttp) REVERT: K 471 LYS cc_start: 0.8798 (pttp) cc_final: 0.8273 (tmtt) REVERT: K 513 LYS cc_start: 0.9221 (tmtt) cc_final: 0.8939 (tmtt) REVERT: K 545 THR cc_start: 0.7855 (m) cc_final: 0.7548 (p) REVERT: K 576 MET cc_start: 0.8584 (mtp) cc_final: 0.8376 (mmp) REVERT: K 609 PHE cc_start: 0.7642 (t80) cc_final: 0.7177 (t80) REVERT: K 615 GLU cc_start: 0.8130 (tp30) cc_final: 0.7450 (pt0) REVERT: K 618 MET cc_start: 0.7477 (tpt) cc_final: 0.7277 (tpt) REVERT: Q 34 LEU cc_start: 0.8848 (tp) cc_final: 0.8336 (tp) REVERT: Q 62 GLU cc_start: 0.8425 (tp30) cc_final: 0.7561 (tp30) REVERT: Q 66 LEU cc_start: 0.8425 (mt) cc_final: 0.8157 (mt) REVERT: Q 84 LEU cc_start: 0.8221 (mt) cc_final: 0.7998 (mt) REVERT: Q 85 GLN cc_start: 0.7718 (tm-30) cc_final: 0.7400 (tm-30) REVERT: Q 94 LEU cc_start: 0.8362 (mm) cc_final: 0.8081 (mp) REVERT: Q 101 VAL cc_start: 0.8677 (t) cc_final: 0.8314 (t) REVERT: Q 105 GLN cc_start: 0.7797 (mp10) cc_final: 0.7228 (mp10) REVERT: Q 115 ASN cc_start: 0.8001 (m-40) cc_final: 0.7574 (m-40) REVERT: R 60 LYS cc_start: 0.8866 (tppp) cc_final: 0.8504 (tppp) REVERT: R 68 PHE cc_start: 0.8463 (t80) cc_final: 0.8128 (t80) REVERT: R 71 ASP cc_start: 0.8687 (t70) cc_final: 0.8418 (t0) REVERT: R 73 PHE cc_start: 0.9047 (t80) cc_final: 0.8640 (t80) REVERT: R 78 THR cc_start: 0.7968 (p) cc_final: 0.7751 (p) REVERT: R 109 LEU cc_start: 0.8808 (tp) cc_final: 0.8606 (tp) REVERT: R 112 HIS cc_start: 0.7981 (m90) cc_final: 0.7336 (m90) REVERT: S 26 PHE cc_start: 0.8423 (m-10) cc_final: 0.7789 (m-10) REVERT: S 34 LEU cc_start: 0.8853 (mt) cc_final: 0.8640 (mt) REVERT: S 84 LEU cc_start: 0.8379 (tt) cc_final: 0.8035 (tt) REVERT: S 86 LEU cc_start: 0.8828 (mm) cc_final: 0.8481 (mm) REVERT: S 88 ILE cc_start: 0.8197 (mp) cc_final: 0.7976 (mp) REVERT: S 103 ILE cc_start: 0.7769 (mt) cc_final: 0.7516 (pt) REVERT: S 105 GLN cc_start: 0.6903 (mp10) cc_final: 0.6400 (mp10) REVERT: T 46 LYS cc_start: 0.9181 (mttt) cc_final: 0.8478 (mttt) REVERT: T 48 LEU cc_start: 0.8692 (tp) cc_final: 0.8397 (tp) REVERT: T 50 GLN cc_start: 0.8739 (mt0) cc_final: 0.8285 (mt0) REVERT: T 55 THR cc_start: 0.7890 (t) cc_final: 0.7673 (t) REVERT: T 60 LYS cc_start: 0.8276 (tptp) cc_final: 0.7659 (tptp) REVERT: T 62 MET cc_start: 0.8473 (mmt) cc_final: 0.7819 (mmt) REVERT: T 66 ASN cc_start: 0.7772 (t0) cc_final: 0.7001 (t0) REVERT: T 70 ASN cc_start: 0.7937 (m110) cc_final: 0.7078 (m-40) REVERT: T 74 GLU cc_start: 0.8542 (mt-10) cc_final: 0.8306 (mt-10) REVERT: T 86 TYR cc_start: 0.8413 (m-80) cc_final: 0.8048 (m-80) REVERT: T 89 LYS cc_start: 0.7721 (mmmt) cc_final: 0.7372 (mmmt) REVERT: T 96 GLU cc_start: 0.7813 (mm-30) cc_final: 0.7544 (mm-30) REVERT: T 98 GLN cc_start: 0.8220 (tt0) cc_final: 0.7429 (tp40) REVERT: T 102 ARG cc_start: 0.8433 (mmt180) cc_final: 0.7950 (mmt180) REVERT: T 111 LYS cc_start: 0.8606 (ttpt) cc_final: 0.8339 (ttpt) REVERT: T 123 LYS cc_start: 0.8189 (ttpp) cc_final: 0.7941 (ttpp) REVERT: U 45 THR cc_start: 0.8080 (p) cc_final: 0.7784 (p) REVERT: U 70 LEU cc_start: 0.8270 (mp) cc_final: 0.8064 (mm) REVERT: U 82 LEU cc_start: 0.8246 (mt) cc_final: 0.7844 (mt) REVERT: U 93 GLN cc_start: 0.8261 (tt0) cc_final: 0.7723 (tm-30) REVERT: U 120 MET cc_start: 0.6636 (mtt) cc_final: 0.6360 (mtt) REVERT: U 126 LEU cc_start: 0.8579 (tp) cc_final: 0.8350 (tp) REVERT: U 129 ARG cc_start: 0.7990 (ttt90) cc_final: 0.7371 (ttt90) REVERT: V 27 GLN cc_start: 0.8033 (tp-100) cc_final: 0.7326 (tp-100) REVERT: V 52 GLU cc_start: 0.7429 (mp0) cc_final: 0.7116 (mp0) REVERT: V 55 ARG cc_start: 0.8163 (mtt180) cc_final: 0.7667 (mtt180) REVERT: V 59 LYS cc_start: 0.8629 (tptm) cc_final: 0.7952 (tttp) REVERT: V 61 PHE cc_start: 0.8389 (t80) cc_final: 0.8179 (t80) REVERT: V 63 GLU cc_start: 0.8502 (mt-10) cc_final: 0.7856 (mt-10) REVERT: V 64 ASN cc_start: 0.8097 (m-40) cc_final: 0.7785 (m-40) REVERT: V 66 ILE cc_start: 0.8612 (mt) cc_final: 0.8183 (tt) REVERT: V 67 ARG cc_start: 0.8222 (mtt180) cc_final: 0.7901 (mtt180) REVERT: V 74 GLU cc_start: 0.8493 (mt-10) cc_final: 0.8213 (mt-10) REVERT: V 84 MET cc_start: 0.7836 (mmp) cc_final: 0.7505 (mmp) REVERT: V 96 THR cc_start: 0.7710 (m) cc_final: 0.7121 (p) REVERT: V 98 TYR cc_start: 0.7695 (m-10) cc_final: 0.7445 (m-80) REVERT: V 100 PHE cc_start: 0.7741 (m-10) cc_final: 0.7450 (m-10) REVERT: W 56 LYS cc_start: 0.7731 (mttt) cc_final: 0.7478 (mttt) REVERT: W 68 GLN cc_start: 0.8681 (tt0) cc_final: 0.7013 (tt0) REVERT: W 69 ARG cc_start: 0.8518 (mtm180) cc_final: 0.7953 (mtm180) REVERT: W 72 ARG cc_start: 0.8636 (mtt-85) cc_final: 0.7791 (mtm-85) REVERT: W 97 GLU cc_start: 0.8280 (mt-10) cc_final: 0.7127 (mt-10) REVERT: W 103 LEU cc_start: 0.8423 (mm) cc_final: 0.8079 (mt) REVERT: W 112 ILE cc_start: 0.8319 (tp) cc_final: 0.8093 (tp) REVERT: W 115 LYS cc_start: 0.8596 (mmpt) cc_final: 0.8361 (mmpt) REVERT: W 126 LEU cc_start: 0.9102 (tp) cc_final: 0.8901 (tp) REVERT: W 128 ARG cc_start: 0.8517 (ttt90) cc_final: 0.8030 (ttt90) REVERT: W 130 ILE cc_start: 0.9256 (mt) cc_final: 0.9034 (mm) REVERT: X 27 GLN cc_start: 0.8181 (tp-100) cc_final: 0.7876 (tp-100) REVERT: X 52 GLU cc_start: 0.7824 (tm-30) cc_final: 0.7287 (tm-30) REVERT: X 55 ARG cc_start: 0.8479 (mtt90) cc_final: 0.8094 (mtt180) REVERT: X 59 LYS cc_start: 0.8929 (pttt) cc_final: 0.8278 (pttt) REVERT: X 64 ASN cc_start: 0.8974 (m-40) cc_final: 0.8587 (m110) REVERT: X 67 ARG cc_start: 0.8524 (ttp-110) cc_final: 0.8184 (ttp-110) REVERT: X 75 HIS cc_start: 0.8457 (t70) cc_final: 0.8079 (t70) REVERT: X 88 TYR cc_start: 0.8514 (m-10) cc_final: 0.8121 (m-80) REVERT: X 91 LYS cc_start: 0.9126 (tmtt) cc_final: 0.8615 (tmtt) REVERT: X 92 ARG cc_start: 0.8537 (tpt90) cc_final: 0.8275 (mmm160) REVERT: X 93 GLN cc_start: 0.8431 (tp-100) cc_final: 0.8032 (tp-100) outliers start: 3 outliers final: 2 residues processed: 1815 average time/residue: 0.6781 time to fit residues: 1946.6366 Evaluate side-chains 1733 residues out of total 4663 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1731 time to evaluate : 5.022 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 562 random chunks: chunk 505 optimal weight: 5.9990 chunk 384 optimal weight: 7.9990 chunk 265 optimal weight: 0.7980 chunk 56 optimal weight: 7.9990 chunk 244 optimal weight: 8.9990 chunk 343 optimal weight: 1.9990 chunk 513 optimal weight: 5.9990 chunk 543 optimal weight: 10.0000 chunk 268 optimal weight: 10.0000 chunk 486 optimal weight: 8.9990 chunk 146 optimal weight: 4.9990 overall best weight: 3.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 811 HIS A1058 HIS A1070 ASN A1222 ASN ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 766 GLN ** C 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 430 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 227 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 231 ASN E 29 HIS E 51 GLN E 245 GLN E 250 HIS E 341 ASN ** F 153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 242 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 238 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 256 ASN H 63 ASN ** H 299 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 417 GLN J 90 GLN K 97 ASN K 491 HIS ** K 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 616 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 52 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6948 moved from start: 0.3294 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.105 51389 Z= 0.510 Angle : 0.853 11.520 70958 Z= 0.478 Chirality : 0.051 0.273 8159 Planarity : 0.007 0.189 7761 Dihedral : 23.684 178.614 9801 Min Nonbonded Distance : 1.647 Molprobity Statistics. All-atom Clashscore : 17.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.82 % Favored : 96.18 % Rotamer: Outliers : 0.09 % Allowed : 4.05 % Favored : 95.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.36 (0.11), residues: 5263 helix: 0.30 (0.10), residues: 2575 sheet: -0.05 (0.19), residues: 729 loop : -0.89 (0.13), residues: 1959 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.003 TRP K 592 HIS 0.015 0.002 HIS T 112 PHE 0.035 0.003 PHE J 317 TYR 0.029 0.003 TYR A1057 ARG 0.029 0.001 ARG A1354 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1853 residues out of total 4663 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 1849 time to evaluate : 5.060 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: A 702 GLN cc_start: 0.8460 (mt0) cc_final: 0.8132 (mt0) REVERT: A 728 THR cc_start: 0.9030 (m) cc_final: 0.8740 (p) REVERT: A 734 LEU cc_start: 0.8735 (tp) cc_final: 0.8214 (mt) REVERT: A 737 TYR cc_start: 0.8469 (t80) cc_final: 0.7500 (t80) REVERT: A 738 LEU cc_start: 0.8736 (mt) cc_final: 0.8324 (mm) REVERT: A 744 ASN cc_start: 0.8552 (t0) cc_final: 0.8292 (t0) REVERT: A 745 TRP cc_start: 0.7918 (m-10) cc_final: 0.7562 (m-10) REVERT: A 748 HIS cc_start: 0.8197 (m-70) cc_final: 0.6918 (m-70) REVERT: A 751 VAL cc_start: 0.7582 (t) cc_final: 0.7360 (p) REVERT: A 760 TRP cc_start: 0.8426 (m100) cc_final: 0.8173 (m100) REVERT: A 761 GLU cc_start: 0.8651 (tm-30) cc_final: 0.7718 (tm-30) REVERT: A 762 MET cc_start: 0.8672 (tmm) cc_final: 0.8387 (tmm) REVERT: A 765 LYS cc_start: 0.8830 (mmpt) cc_final: 0.7903 (mtmm) REVERT: A 784 LYS cc_start: 0.8772 (pttp) cc_final: 0.8295 (pttp) REVERT: A 787 ARG cc_start: 0.7789 (mmm160) cc_final: 0.7278 (mmm160) REVERT: A 808 GLN cc_start: 0.8390 (tp-100) cc_final: 0.7883 (tm-30) REVERT: A 809 ASP cc_start: 0.7776 (t0) cc_final: 0.7330 (t0) REVERT: A 811 HIS cc_start: 0.8274 (m-70) cc_final: 0.8020 (m90) REVERT: A 814 LYS cc_start: 0.8169 (ptpp) cc_final: 0.7929 (pttt) REVERT: A 820 TYR cc_start: 0.6395 (t80) cc_final: 0.6105 (t80) REVERT: A 825 GLU cc_start: 0.9031 (mm-30) cc_final: 0.8659 (mm-30) REVERT: A 828 ASN cc_start: 0.8729 (m110) cc_final: 0.8101 (p0) REVERT: A 836 ARG cc_start: 0.8468 (ptm160) cc_final: 0.7829 (ptm160) REVERT: A 837 TRP cc_start: 0.8059 (t60) cc_final: 0.7805 (t60) REVERT: A 840 LEU cc_start: 0.9039 (mt) cc_final: 0.8770 (mt) REVERT: A 863 LEU cc_start: 0.8870 (mp) cc_final: 0.8659 (mp) REVERT: A 866 LEU cc_start: 0.9134 (mt) cc_final: 0.8712 (pp) REVERT: A 941 MET cc_start: 0.5779 (tpt) cc_final: 0.4950 (tpt) REVERT: A 944 LYS cc_start: 0.8950 (tttm) cc_final: 0.8676 (ttpp) REVERT: A 947 HIS cc_start: 0.7191 (m90) cc_final: 0.6772 (m90) REVERT: A 955 LYS cc_start: 0.8729 (tppt) cc_final: 0.8224 (tptp) REVERT: A 961 TYR cc_start: 0.8163 (t80) cc_final: 0.6851 (t80) REVERT: A 965 MET cc_start: 0.8223 (ptp) cc_final: 0.7412 (ptp) REVERT: A 985 CYS cc_start: 0.9136 (m) cc_final: 0.8594 (p) REVERT: A 995 HIS cc_start: 0.8012 (t70) cc_final: 0.7773 (t70) REVERT: A 1000 GLU cc_start: 0.8162 (tt0) cc_final: 0.7613 (tm-30) REVERT: A 1002 ARG cc_start: 0.8253 (tpt90) cc_final: 0.7904 (tpt90) REVERT: A 1017 ASP cc_start: 0.7883 (m-30) cc_final: 0.7597 (m-30) REVERT: A 1019 LYS cc_start: 0.8474 (mtmm) cc_final: 0.7929 (mtmm) REVERT: A 1027 LYS cc_start: 0.8760 (ttmm) cc_final: 0.8501 (ttmm) REVERT: A 1029 PHE cc_start: 0.7372 (m-80) cc_final: 0.6787 (m-80) REVERT: A 1042 PHE cc_start: 0.7903 (t80) cc_final: 0.7264 (t80) REVERT: A 1049 LEU cc_start: 0.7747 (mm) cc_final: 0.7158 (mt) REVERT: A 1052 LYS cc_start: 0.8224 (mtmt) cc_final: 0.8005 (mttp) REVERT: A 1055 THR cc_start: 0.7000 (m) cc_final: 0.6614 (m) REVERT: A 1061 GLU cc_start: 0.7402 (tp30) cc_final: 0.7151 (tp30) REVERT: A 1069 LYS cc_start: 0.8419 (mmmt) cc_final: 0.7849 (mmmt) REVERT: A 1070 ASN cc_start: 0.7490 (m110) cc_final: 0.6791 (m110) REVERT: A 1073 GLU cc_start: 0.8629 (tt0) cc_final: 0.8376 (tt0) REVERT: A 1106 TYR cc_start: 0.8114 (t80) cc_final: 0.7795 (t80) REVERT: A 1109 LYS cc_start: 0.8245 (pttp) cc_final: 0.7734 (pttm) REVERT: A 1113 GLU cc_start: 0.8674 (tm-30) cc_final: 0.7498 (tm-30) REVERT: A 1117 ASP cc_start: 0.8211 (t0) cc_final: 0.7423 (m-30) REVERT: A 1123 LYS cc_start: 0.7859 (ttpp) cc_final: 0.7248 (ttmm) REVERT: A 1131 ASP cc_start: 0.7468 (t0) cc_final: 0.6935 (t70) REVERT: A 1132 ARG cc_start: 0.6832 (mmt180) cc_final: 0.6565 (mpt-90) REVERT: A 1138 LYS cc_start: 0.7232 (ptmt) cc_final: 0.6822 (pttt) REVERT: A 1163 ILE cc_start: 0.8244 (mt) cc_final: 0.7968 (mp) REVERT: A 1164 LYS cc_start: 0.7749 (mtpp) cc_final: 0.7065 (ptmm) REVERT: A 1169 ARG cc_start: 0.7949 (mtt-85) cc_final: 0.6740 (mmm-85) REVERT: A 1170 VAL cc_start: 0.7894 (t) cc_final: 0.7346 (m) REVERT: A 1171 LEU cc_start: 0.8107 (mt) cc_final: 0.7856 (mt) REVERT: A 1172 ASP cc_start: 0.8129 (m-30) cc_final: 0.7277 (p0) REVERT: A 1173 ASN cc_start: 0.7415 (m-40) cc_final: 0.6626 (p0) REVERT: A 1177 ILE cc_start: 0.8719 (mt) cc_final: 0.8516 (mt) REVERT: A 1180 PHE cc_start: 0.7368 (m-80) cc_final: 0.7166 (m-80) REVERT: A 1186 SER cc_start: 0.8341 (m) cc_final: 0.8036 (p) REVERT: A 1192 MET cc_start: 0.7717 (tpt) cc_final: 0.7375 (mtp) REVERT: A 1194 LYS cc_start: 0.8654 (mttm) cc_final: 0.8331 (mttt) REVERT: A 1195 LEU cc_start: 0.8478 (tp) cc_final: 0.8135 (mt) REVERT: A 1214 MET cc_start: 0.8572 (mtt) cc_final: 0.8206 (tpp) REVERT: A 1215 GLN cc_start: 0.7880 (tm-30) cc_final: 0.7489 (tm-30) REVERT: A 1228 GLN cc_start: 0.8466 (mt0) cc_final: 0.7748 (mt0) REVERT: A 1231 LEU cc_start: 0.7627 (mt) cc_final: 0.7344 (mt) REVERT: A 1239 SER cc_start: 0.8517 (m) cc_final: 0.8061 (p) REVERT: A 1243 TYR cc_start: 0.7646 (m-80) cc_final: 0.7202 (m-80) REVERT: A 1256 GLN cc_start: 0.8447 (tp-100) cc_final: 0.8195 (tp-100) REVERT: A 1268 PHE cc_start: 0.8205 (m-10) cc_final: 0.7963 (m-10) REVERT: A 1269 THR cc_start: 0.8311 (t) cc_final: 0.8010 (m) REVERT: A 1276 ASP cc_start: 0.7904 (m-30) cc_final: 0.7407 (m-30) REVERT: A 1279 GLU cc_start: 0.8153 (mt-10) cc_final: 0.7899 (mt-10) REVERT: A 1282 LEU cc_start: 0.8628 (mt) cc_final: 0.8326 (tp) REVERT: A 1284 TYR cc_start: 0.8365 (t80) cc_final: 0.8005 (t80) REVERT: A 1339 TYR cc_start: 0.7701 (t80) cc_final: 0.7289 (t80) REVERT: A 1347 MET cc_start: 0.8506 (tpp) cc_final: 0.7170 (tpp) REVERT: A 1349 LYS cc_start: 0.8817 (tttt) cc_final: 0.8407 (tttt) REVERT: A 1350 GLN cc_start: 0.9051 (mt0) cc_final: 0.8447 (mt0) REVERT: A 1351 CYS cc_start: 0.9043 (m) cc_final: 0.8160 (m) REVERT: A 1352 GLN cc_start: 0.8478 (tm-30) cc_final: 0.8092 (tm-30) REVERT: A 1367 TYR cc_start: 0.6783 (m-80) cc_final: 0.6293 (m-80) REVERT: B 204 MET cc_start: 0.7596 (tmm) cc_final: 0.7265 (tmm) REVERT: B 306 ARG cc_start: 0.7674 (mtp85) cc_final: 0.7459 (mtp85) REVERT: B 719 TYR cc_start: 0.7176 (m-80) cc_final: 0.6841 (m-10) REVERT: B 732 GLU cc_start: 0.8623 (mp0) cc_final: 0.8205 (mp0) REVERT: C 16 LYS cc_start: 0.7361 (mppt) cc_final: 0.7088 (mppt) REVERT: C 34 LYS cc_start: 0.6317 (tptp) cc_final: 0.4817 (mttp) REVERT: C 61 HIS cc_start: 0.5594 (OUTLIER) cc_final: 0.3910 (m-70) REVERT: C 70 GLU cc_start: 0.8062 (mm-30) cc_final: 0.7806 (mm-30) REVERT: C 106 MET cc_start: 0.6809 (mmm) cc_final: 0.6420 (mmm) REVERT: C 114 HIS cc_start: 0.8997 (m90) cc_final: 0.8765 (m90) REVERT: C 124 GLU cc_start: 0.6591 (pp20) cc_final: 0.5879 (tm-30) REVERT: C 144 LYS cc_start: 0.7340 (mptt) cc_final: 0.7112 (mptt) REVERT: C 223 LEU cc_start: 0.8095 (tp) cc_final: 0.7180 (tp) REVERT: C 238 MET cc_start: 0.6309 (mtp) cc_final: 0.5909 (mtp) REVERT: C 241 GLU cc_start: 0.7209 (mm-30) cc_final: 0.6863 (mp0) REVERT: C 249 LYS cc_start: 0.7882 (tttm) cc_final: 0.7326 (tttm) REVERT: C 250 GLU cc_start: 0.7833 (tt0) cc_final: 0.7449 (tm-30) REVERT: C 269 LYS cc_start: 0.8580 (tppt) cc_final: 0.8119 (tppt) REVERT: C 309 GLU cc_start: 0.7567 (OUTLIER) cc_final: 0.7352 (pm20) REVERT: C 310 LEU cc_start: 0.8189 (mt) cc_final: 0.7826 (mt) REVERT: C 311 PHE cc_start: 0.7506 (p90) cc_final: 0.7204 (p90) REVERT: C 321 GLU cc_start: 0.8085 (mp0) cc_final: 0.7882 (mp0) REVERT: C 346 ARG cc_start: 0.7758 (ptp-170) cc_final: 0.7028 (ttm110) REVERT: C 365 PHE cc_start: 0.8137 (t80) cc_final: 0.7559 (t80) REVERT: C 374 GLN cc_start: 0.8702 (tp40) cc_final: 0.7969 (tp40) REVERT: C 375 ARG cc_start: 0.8428 (ttm110) cc_final: 0.7866 (ttm110) REVERT: C 397 TRP cc_start: 0.7360 (t60) cc_final: 0.6573 (t60) REVERT: C 407 ASP cc_start: 0.7792 (t0) cc_final: 0.7475 (t0) REVERT: C 411 LYS cc_start: 0.8534 (tmmt) cc_final: 0.8290 (ptmm) REVERT: C 417 GLU cc_start: 0.7822 (pm20) cc_final: 0.7616 (pm20) REVERT: C 418 GLU cc_start: 0.8245 (tt0) cc_final: 0.7765 (tt0) REVERT: C 421 GLU cc_start: 0.7304 (mt-10) cc_final: 0.7066 (mt-10) REVERT: C 430 HIS cc_start: 0.8024 (m90) cc_final: 0.7440 (m90) REVERT: D 1 MET cc_start: 0.4925 (tpp) cc_final: 0.4484 (tpp) REVERT: D 6 GLU cc_start: 0.6949 (tt0) cc_final: 0.6641 (tm-30) REVERT: D 18 TYR cc_start: 0.4984 (t80) cc_final: 0.4743 (t80) REVERT: D 52 SER cc_start: 0.7823 (t) cc_final: 0.7335 (m) REVERT: D 101 ARG cc_start: 0.8180 (ttt-90) cc_final: 0.7753 (ttt-90) REVERT: D 103 MET cc_start: 0.7499 (ttm) cc_final: 0.7100 (tpt) REVERT: D 205 LYS cc_start: 0.8451 (mmmt) cc_final: 0.8146 (tptp) REVERT: D 206 ARG cc_start: 0.7685 (ptm160) cc_final: 0.7312 (ptm-80) REVERT: D 211 PHE cc_start: 0.8481 (m-10) cc_final: 0.7996 (m-10) REVERT: D 219 LEU cc_start: 0.7882 (mp) cc_final: 0.7654 (mp) REVERT: D 220 MET cc_start: 0.8002 (pmm) cc_final: 0.7518 (pmm) REVERT: D 261 ASN cc_start: 0.6472 (m-40) cc_final: 0.6252 (p0) REVERT: D 270 LYS cc_start: 0.7967 (pttp) cc_final: 0.7721 (pttm) REVERT: E 24 THR cc_start: 0.8243 (p) cc_final: 0.7986 (t) REVERT: E 31 LYS cc_start: 0.8760 (mmtm) cc_final: 0.8436 (mmtp) REVERT: E 58 CYS cc_start: 0.8212 (m) cc_final: 0.7671 (m) REVERT: E 66 LYS cc_start: 0.8369 (mtmt) cc_final: 0.7984 (mtmm) REVERT: E 70 MET cc_start: 0.7210 (mmm) cc_final: 0.6967 (mmm) REVERT: E 114 GLU cc_start: 0.6472 (mt-10) cc_final: 0.5557 (mt-10) REVERT: E 117 LYS cc_start: 0.7728 (ptpp) cc_final: 0.7514 (ptpp) REVERT: E 122 MET cc_start: 0.6274 (tpt) cc_final: 0.6033 (tpt) REVERT: E 127 ARG cc_start: 0.7499 (ttm110) cc_final: 0.7252 (ptp-110) REVERT: E 140 TYR cc_start: 0.7266 (m-10) cc_final: 0.6687 (m-10) REVERT: E 141 GLU cc_start: 0.6650 (pt0) cc_final: 0.6222 (pt0) REVERT: E 147 LEU cc_start: 0.8342 (mt) cc_final: 0.7980 (mt) REVERT: E 188 SER cc_start: 0.8554 (m) cc_final: 0.8302 (p) REVERT: E 190 GLN cc_start: 0.8287 (tp-100) cc_final: 0.7898 (tp-100) REVERT: E 195 SER cc_start: 0.6678 (m) cc_final: 0.6441 (p) REVERT: E 239 LYS cc_start: 0.7372 (mttp) cc_final: 0.6577 (mtmm) REVERT: E 241 LYS cc_start: 0.7755 (ttmt) cc_final: 0.7407 (ttmt) REVERT: E 245 GLN cc_start: 0.6828 (pt0) cc_final: 0.6625 (pt0) REVERT: E 269 MET cc_start: 0.8403 (mtm) cc_final: 0.7959 (ttm) REVERT: E 276 LYS cc_start: 0.7792 (mmmt) cc_final: 0.7111 (tptt) REVERT: E 283 LYS cc_start: 0.8977 (mtmt) cc_final: 0.8586 (mtmt) REVERT: E 286 GLN cc_start: 0.7949 (tm-30) cc_final: 0.6966 (tm-30) REVERT: E 287 GLU cc_start: 0.8318 (mm-30) cc_final: 0.7714 (mm-30) REVERT: E 290 LYS cc_start: 0.8013 (mtmt) cc_final: 0.7552 (mmtm) REVERT: E 294 LYS cc_start: 0.8553 (mttm) cc_final: 0.8119 (mttm) REVERT: E 311 ASP cc_start: 0.7319 (t0) cc_final: 0.6409 (t0) REVERT: E 312 GLU cc_start: 0.7150 (mm-30) cc_final: 0.6309 (mm-30) REVERT: E 332 ILE cc_start: 0.8279 (tp) cc_final: 0.7787 (mp) REVERT: E 335 VAL cc_start: 0.7230 (m) cc_final: 0.6929 (p) REVERT: E 344 MET cc_start: 0.7028 (mmm) cc_final: 0.6344 (mmm) REVERT: E 394 GLN cc_start: 0.7515 (mt0) cc_final: 0.7134 (mt0) REVERT: E 397 SER cc_start: 0.8615 (m) cc_final: 0.8328 (m) REVERT: E 414 TYR cc_start: 0.7779 (t80) cc_final: 0.7256 (t80) REVERT: E 419 LEU cc_start: 0.8937 (mt) cc_final: 0.8669 (mt) REVERT: E 422 CYS cc_start: 0.8203 (m) cc_final: 0.7806 (m) REVERT: E 437 ASN cc_start: 0.7852 (m110) cc_final: 0.7497 (p0) REVERT: E 441 GLU cc_start: 0.8035 (tp30) cc_final: 0.7719 (tp30) REVERT: E 443 LYS cc_start: 0.8568 (tttt) cc_final: 0.8285 (tttt) REVERT: E 452 SER cc_start: 0.8057 (m) cc_final: 0.7851 (p) REVERT: E 454 LYS cc_start: 0.8487 (ttpp) cc_final: 0.8067 (ttpp) REVERT: F 29 LEU cc_start: 0.7293 (mt) cc_final: 0.6462 (mt) REVERT: F 44 MET cc_start: 0.7331 (mtp) cc_final: 0.6562 (mtp) REVERT: F 51 ARG cc_start: 0.8301 (mtm110) cc_final: 0.7754 (ptp-110) REVERT: F 52 ARG cc_start: 0.8828 (ttt90) cc_final: 0.8289 (tpp80) REVERT: F 59 LYS cc_start: 0.8044 (mmmt) cc_final: 0.7380 (mmmm) REVERT: F 60 MET cc_start: 0.7546 (ttm) cc_final: 0.7145 (tpt) REVERT: F 66 ILE cc_start: 0.8214 (mm) cc_final: 0.7721 (tp) REVERT: F 86 MET cc_start: 0.7261 (mmp) cc_final: 0.6854 (mmp) REVERT: F 89 SER cc_start: 0.8267 (p) cc_final: 0.7809 (t) REVERT: F 90 GLN cc_start: 0.8174 (mm-40) cc_final: 0.7733 (mm110) REVERT: F 94 LYS cc_start: 0.8651 (mmtt) cc_final: 0.8248 (mmtt) REVERT: F 108 SER cc_start: 0.8031 (m) cc_final: 0.7738 (t) REVERT: F 113 LYS cc_start: 0.8740 (mtmt) cc_final: 0.8521 (mtmt) REVERT: F 118 THR cc_start: 0.8604 (m) cc_final: 0.8215 (t) REVERT: F 119 GLN cc_start: 0.7860 (tp-100) cc_final: 0.7634 (tp40) REVERT: F 129 ILE cc_start: 0.8297 (mt) cc_final: 0.7861 (mm) REVERT: F 134 GLU cc_start: 0.7312 (mp0) cc_final: 0.6675 (mp0) REVERT: F 139 GLU cc_start: 0.7266 (tp30) cc_final: 0.6533 (tp30) REVERT: F 142 GLU cc_start: 0.6226 (tm-30) cc_final: 0.6022 (tm-30) REVERT: F 157 LYS cc_start: 0.7552 (ptpt) cc_final: 0.7012 (ptpt) REVERT: F 164 ASP cc_start: 0.7394 (p0) cc_final: 0.7162 (p0) REVERT: F 170 GLU cc_start: 0.6912 (mt-10) cc_final: 0.6117 (mt-10) REVERT: F 171 LEU cc_start: 0.8053 (mt) cc_final: 0.7530 (tp) REVERT: F 215 MET cc_start: 0.3861 (ttt) cc_final: 0.3572 (ttt) REVERT: F 232 ARG cc_start: 0.8056 (mtp85) cc_final: 0.6337 (mtm180) REVERT: F 243 GLU cc_start: 0.8104 (mt-10) cc_final: 0.7772 (mt-10) REVERT: F 247 ILE cc_start: 0.8046 (mt) cc_final: 0.7807 (mm) REVERT: F 252 GLN cc_start: 0.7795 (pm20) cc_final: 0.7506 (pm20) REVERT: F 255 LEU cc_start: 0.8903 (mt) cc_final: 0.8696 (mt) REVERT: F 265 ILE cc_start: 0.7895 (mm) cc_final: 0.7147 (mm) REVERT: F 270 ARG cc_start: 0.8286 (mtt-85) cc_final: 0.7955 (mtt-85) REVERT: F 274 ASN cc_start: 0.8125 (m-40) cc_final: 0.7780 (m-40) REVERT: F 275 THR cc_start: 0.8672 (m) cc_final: 0.8421 (p) REVERT: F 276 LYS cc_start: 0.8623 (tppt) cc_final: 0.8369 (tppt) REVERT: F 279 GLU cc_start: 0.8256 (mt-10) cc_final: 0.7983 (mt-10) REVERT: F 295 ILE cc_start: 0.7491 (mt) cc_final: 0.7162 (tt) REVERT: F 297 GLU cc_start: 0.7661 (mm-30) cc_final: 0.7409 (mm-30) REVERT: F 308 PHE cc_start: 0.8230 (t80) cc_final: 0.7895 (t80) REVERT: F 311 ARG cc_start: 0.8245 (mtp85) cc_final: 0.7809 (mmm160) REVERT: F 317 PHE cc_start: 0.7098 (m-80) cc_final: 0.6406 (m-80) REVERT: F 319 PRO cc_start: 0.8796 (Cg_endo) cc_final: 0.8464 (Cg_exo) REVERT: F 322 MET cc_start: 0.6713 (ptp) cc_final: 0.6281 (ptp) REVERT: F 348 LEU cc_start: 0.8155 (mt) cc_final: 0.7906 (mt) REVERT: F 353 ILE cc_start: 0.8220 (mt) cc_final: 0.7831 (tt) REVERT: F 365 LYS cc_start: 0.8787 (ttmm) cc_final: 0.8276 (ttmm) REVERT: F 371 ARG cc_start: 0.8738 (mmm160) cc_final: 0.8435 (tpt90) REVERT: F 384 LEU cc_start: 0.8395 (tp) cc_final: 0.8122 (tp) REVERT: F 397 ARG cc_start: 0.7946 (mtm-85) cc_final: 0.7424 (mtt90) REVERT: F 401 ASN cc_start: 0.8434 (m-40) cc_final: 0.7016 (m110) REVERT: F 407 GLN cc_start: 0.8411 (tm-30) cc_final: 0.7610 (tm-30) REVERT: F 411 MET cc_start: 0.8319 (mmm) cc_final: 0.7417 (mmm) REVERT: F 439 TYR cc_start: 0.7336 (t80) cc_final: 0.6032 (t80) REVERT: F 441 GLN cc_start: 0.8781 (mt0) cc_final: 0.8479 (mp10) REVERT: F 443 ASN cc_start: 0.7857 (m-40) cc_final: 0.7193 (m-40) REVERT: F 455 GLN cc_start: 0.7926 (tp-100) cc_final: 0.7642 (mp10) REVERT: G 60 VAL cc_start: 0.8949 (m) cc_final: 0.8714 (p) REVERT: G 63 ASP cc_start: 0.8173 (m-30) cc_final: 0.7857 (m-30) REVERT: G 70 MET cc_start: 0.6829 (mpp) cc_final: 0.6447 (mpp) REVERT: G 85 LYS cc_start: 0.8088 (mtmt) cc_final: 0.7858 (mtmt) REVERT: G 90 LEU cc_start: 0.8333 (mm) cc_final: 0.7943 (mp) REVERT: G 94 GLN cc_start: 0.8577 (tp-100) cc_final: 0.8222 (tm-30) REVERT: G 110 LEU cc_start: 0.8638 (mm) cc_final: 0.8265 (pp) REVERT: G 117 LYS cc_start: 0.8443 (pttm) cc_final: 0.7424 (pttm) REVERT: G 119 GLU cc_start: 0.8177 (pm20) cc_final: 0.7856 (pm20) REVERT: G 122 MET cc_start: 0.7986 (tpp) cc_final: 0.7736 (tpp) REVERT: G 123 GLU cc_start: 0.7593 (mm-30) cc_final: 0.7349 (mm-30) REVERT: G 124 ASN cc_start: 0.8697 (m110) cc_final: 0.8379 (m110) REVERT: G 133 ILE cc_start: 0.8529 (mt) cc_final: 0.8248 (tp) REVERT: G 134 LYS cc_start: 0.8370 (mtmm) cc_final: 0.8133 (mtmm) REVERT: G 190 GLN cc_start: 0.8562 (tt0) cc_final: 0.8170 (tt0) REVERT: G 191 ARG cc_start: 0.8657 (ttp-170) cc_final: 0.8173 (ttp-110) REVERT: G 210 LYS cc_start: 0.7146 (tptp) cc_final: 0.6929 (tptp) REVERT: G 260 GLN cc_start: 0.6791 (tp40) cc_final: 0.6538 (tp40) REVERT: G 267 SER cc_start: 0.8229 (m) cc_final: 0.7619 (p) REVERT: G 271 GLN cc_start: 0.8550 (mt0) cc_final: 0.7999 (mt0) REVERT: G 277 LYS cc_start: 0.7595 (mtmm) cc_final: 0.7301 (mtmm) REVERT: G 284 LEU cc_start: 0.8962 (tp) cc_final: 0.8694 (mt) REVERT: G 289 ASN cc_start: 0.8417 (m110) cc_final: 0.7916 (m110) REVERT: G 290 LYS cc_start: 0.8739 (mtmm) cc_final: 0.8450 (mtmm) REVERT: G 315 MET cc_start: 0.7811 (mmp) cc_final: 0.7588 (mmt) REVERT: G 316 LEU cc_start: 0.7213 (mt) cc_final: 0.6614 (mp) REVERT: G 319 GLU cc_start: 0.8413 (mt-10) cc_final: 0.7699 (pm20) REVERT: G 320 ILE cc_start: 0.8552 (mt) cc_final: 0.7559 (mt) REVERT: G 321 PHE cc_start: 0.8340 (m-80) cc_final: 0.7826 (m-80) REVERT: G 337 VAL cc_start: 0.5522 (t) cc_final: 0.5103 (m) REVERT: G 344 MET cc_start: 0.7895 (mmm) cc_final: 0.7672 (mmp) REVERT: G 362 ASP cc_start: 0.8246 (m-30) cc_final: 0.7366 (p0) REVERT: G 371 ARG cc_start: 0.6287 (mtm110) cc_final: 0.5972 (mtm180) REVERT: G 377 LYS cc_start: 0.8698 (ttmt) cc_final: 0.8419 (ttmt) REVERT: G 381 ARG cc_start: 0.8038 (ttt-90) cc_final: 0.7333 (ttt90) REVERT: G 386 ARG cc_start: 0.8307 (mtp85) cc_final: 0.8068 (mtp85) REVERT: G 387 ARG cc_start: 0.8339 (tpt170) cc_final: 0.8048 (tpp-160) REVERT: G 400 LEU cc_start: 0.8775 (tp) cc_final: 0.8439 (tp) REVERT: G 402 LEU cc_start: 0.7344 (tp) cc_final: 0.6766 (tp) REVERT: G 403 LEU cc_start: 0.8265 (tp) cc_final: 0.7909 (tp) REVERT: G 406 MET cc_start: 0.8506 (mtm) cc_final: 0.8200 (mtm) REVERT: G 409 GLU cc_start: 0.8006 (mm-30) cc_final: 0.7770 (mm-30) REVERT: G 419 LEU cc_start: 0.8014 (mt) cc_final: 0.7651 (mt) REVERT: G 427 GLN cc_start: 0.8352 (tp40) cc_final: 0.8134 (tp40) REVERT: G 443 LYS cc_start: 0.8903 (ttmt) cc_final: 0.8597 (ttmt) REVERT: G 446 PHE cc_start: 0.7284 (m-80) cc_final: 0.6831 (m-80) REVERT: G 448 ASP cc_start: 0.6641 (p0) cc_final: 0.6224 (p0) REVERT: G 452 SER cc_start: 0.9017 (p) cc_final: 0.8792 (p) REVERT: H 20 ILE cc_start: 0.6066 (pt) cc_final: 0.5405 (tt) REVERT: H 44 MET cc_start: 0.5694 (ptp) cc_final: 0.5285 (ppp) REVERT: H 51 ARG cc_start: 0.8370 (mtp180) cc_final: 0.7870 (mtp180) REVERT: H 59 LYS cc_start: 0.8412 (mmmm) cc_final: 0.7843 (mmmm) REVERT: H 60 MET cc_start: 0.8033 (ttp) cc_final: 0.7691 (ttp) REVERT: H 63 ASN cc_start: 0.7574 (m-40) cc_final: 0.7352 (m-40) REVERT: H 90 GLN cc_start: 0.7968 (tp-100) cc_final: 0.7219 (tp-100) REVERT: H 107 PHE cc_start: 0.7626 (m-80) cc_final: 0.7406 (m-80) REVERT: H 108 SER cc_start: 0.7895 (t) cc_final: 0.7185 (p) REVERT: H 113 LYS cc_start: 0.7991 (mtmm) cc_final: 0.7438 (mtmm) REVERT: H 117 LEU cc_start: 0.8581 (mt) cc_final: 0.8215 (mt) REVERT: H 127 ILE cc_start: 0.7224 (mm) cc_final: 0.6907 (mp) REVERT: H 139 GLU cc_start: 0.7364 (tt0) cc_final: 0.6573 (tp30) REVERT: H 165 MET cc_start: 0.6711 (mtp) cc_final: 0.6413 (mtp) REVERT: H 174 LYS cc_start: 0.8571 (mtpp) cc_final: 0.7977 (mtpp) REVERT: H 175 MET cc_start: 0.7999 (tpt) cc_final: 0.7472 (mmt) REVERT: H 183 LYS cc_start: 0.8465 (mtpt) cc_final: 0.8048 (mtpt) REVERT: H 198 LYS cc_start: 0.7581 (tptp) cc_final: 0.7253 (tptp) REVERT: H 206 PHE cc_start: 0.6449 (t80) cc_final: 0.6114 (t80) REVERT: H 215 MET cc_start: 0.6753 (mmp) cc_final: 0.6199 (mmp) REVERT: H 232 ARG cc_start: 0.7973 (tmm160) cc_final: 0.7557 (tmt170) REVERT: H 241 LEU cc_start: 0.7685 (mt) cc_final: 0.7482 (mm) REVERT: H 243 GLU cc_start: 0.7154 (mt-10) cc_final: 0.6137 (mt-10) REVERT: H 265 ILE cc_start: 0.7673 (pt) cc_final: 0.7144 (pt) REVERT: H 268 GLU cc_start: 0.8032 (pm20) cc_final: 0.7690 (pm20) REVERT: H 270 ARG cc_start: 0.8349 (tpp-160) cc_final: 0.8025 (tpp-160) REVERT: H 272 GLN cc_start: 0.8321 (mm110) cc_final: 0.8017 (mm110) REVERT: H 273 ILE cc_start: 0.8653 (tp) cc_final: 0.8344 (tt) REVERT: H 279 GLU cc_start: 0.8008 (mt-10) cc_final: 0.7480 (mt-10) REVERT: H 299 HIS cc_start: 0.7525 (p90) cc_final: 0.6624 (p90) REVERT: H 301 LEU cc_start: 0.8006 (mp) cc_final: 0.7716 (mt) REVERT: H 303 ILE cc_start: 0.7925 (mm) cc_final: 0.7686 (mm) REVERT: H 311 ARG cc_start: 0.7981 (tpt90) cc_final: 0.7412 (tpt90) REVERT: H 314 GLU cc_start: 0.7725 (mt-10) cc_final: 0.7488 (mt-10) REVERT: H 332 THR cc_start: 0.7106 (m) cc_final: 0.6815 (m) REVERT: H 355 THR cc_start: 0.8556 (t) cc_final: 0.7789 (m) REVERT: H 362 GLN cc_start: 0.8555 (mp10) cc_final: 0.8103 (mp10) REVERT: H 376 GLU cc_start: 0.7605 (pt0) cc_final: 0.7313 (pt0) REVERT: H 389 LYS cc_start: 0.8587 (tttm) cc_final: 0.8058 (ttpp) REVERT: H 398 TYR cc_start: 0.7609 (t80) cc_final: 0.7302 (t80) REVERT: H 405 VAL cc_start: 0.8244 (t) cc_final: 0.7942 (m) REVERT: H 422 ASP cc_start: 0.8302 (m-30) cc_final: 0.7769 (m-30) REVERT: H 424 LYS cc_start: 0.8550 (mmmm) cc_final: 0.8108 (ptpp) REVERT: H 432 ASP cc_start: 0.7124 (p0) cc_final: 0.6199 (p0) REVERT: H 436 SER cc_start: 0.8983 (t) cc_final: 0.8766 (p) REVERT: H 438 LYS cc_start: 0.8555 (ttmt) cc_final: 0.8101 (ttmt) REVERT: H 439 TYR cc_start: 0.7424 (m-10) cc_final: 0.7204 (m-10) REVERT: H 441 GLN cc_start: 0.8432 (mt0) cc_final: 0.8123 (mt0) REVERT: H 451 GLN cc_start: 0.8020 (tp-100) cc_final: 0.7763 (tp40) REVERT: I 35 LEU cc_start: 0.8541 (mt) cc_final: 0.8252 (mm) REVERT: I 56 GLU cc_start: 0.8339 (mt-10) cc_final: 0.7941 (mm-30) REVERT: I 58 CYS cc_start: 0.8171 (m) cc_final: 0.7838 (m) REVERT: I 68 LYS cc_start: 0.8213 (mtmm) cc_final: 0.7980 (ptmt) REVERT: I 92 ILE cc_start: 0.9011 (mt) cc_final: 0.8616 (mm) REVERT: I 102 PHE cc_start: 0.7123 (t80) cc_final: 0.6849 (t80) REVERT: I 103 CYS cc_start: 0.7992 (t) cc_final: 0.7750 (t) REVERT: I 109 GLU cc_start: 0.7433 (mt-10) cc_final: 0.7223 (mp0) REVERT: I 120 THR cc_start: 0.7751 (p) cc_final: 0.7320 (t) REVERT: I 123 GLU cc_start: 0.7488 (pp20) cc_final: 0.7020 (pp20) REVERT: I 124 ASN cc_start: 0.7919 (m-40) cc_final: 0.7548 (m-40) REVERT: I 126 ARG cc_start: 0.7599 (mtp85) cc_final: 0.7274 (mtp85) REVERT: I 132 ARG cc_start: 0.6870 (ttp-110) cc_final: 0.6594 (ttm-80) REVERT: I 177 LYS cc_start: 0.7522 (tttm) cc_final: 0.7208 (tttm) REVERT: I 181 LEU cc_start: 0.7103 (mt) cc_final: 0.6796 (mt) REVERT: I 187 GLU cc_start: 0.8464 (mt-10) cc_final: 0.8050 (mm-30) REVERT: I 199 VAL cc_start: 0.7167 (t) cc_final: 0.6767 (p) REVERT: I 202 ILE cc_start: 0.8311 (tt) cc_final: 0.8108 (tt) REVERT: I 210 LYS cc_start: 0.7669 (ttpt) cc_final: 0.7260 (ttpt) REVERT: I 239 LYS cc_start: 0.7510 (ptpp) cc_final: 0.7233 (ptpp) REVERT: I 240 LYS cc_start: 0.7124 (ttpp) cc_final: 0.6701 (ttpp) REVERT: I 250 HIS cc_start: 0.7816 (t70) cc_final: 0.7179 (t70) REVERT: I 252 LEU cc_start: 0.8939 (mt) cc_final: 0.8663 (mm) REVERT: I 268 MET cc_start: 0.8200 (mmp) cc_final: 0.7976 (mmp) REVERT: I 269 MET cc_start: 0.7246 (mmp) cc_final: 0.7013 (mmp) REVERT: I 279 GLU cc_start: 0.7411 (pt0) cc_final: 0.6896 (tt0) REVERT: I 285 ARG cc_start: 0.7140 (mtm-85) cc_final: 0.6867 (ttm170) REVERT: I 288 VAL cc_start: 0.8211 (t) cc_final: 0.7924 (p) REVERT: I 289 ASN cc_start: 0.8193 (m-40) cc_final: 0.7722 (m-40) REVERT: I 292 VAL cc_start: 0.8396 (t) cc_final: 0.8120 (p) REVERT: I 311 ASP cc_start: 0.6558 (t0) cc_final: 0.5646 (t0) REVERT: I 312 GLU cc_start: 0.7355 (mp0) cc_final: 0.7132 (mp0) REVERT: I 323 TYR cc_start: 0.7679 (t80) cc_final: 0.7082 (t80) REVERT: I 325 ASN cc_start: 0.8261 (m-40) cc_final: 0.7943 (m110) REVERT: I 326 LYS cc_start: 0.7978 (tptp) cc_final: 0.7721 (tptp) REVERT: I 338 LEU cc_start: 0.6268 (mt) cc_final: 0.6010 (mm) REVERT: I 344 MET cc_start: 0.5671 (mmm) cc_final: 0.5296 (mmm) REVERT: I 370 VAL cc_start: 0.8367 (t) cc_final: 0.8022 (p) REVERT: I 391 GLU cc_start: 0.8201 (tt0) cc_final: 0.7295 (tm-30) REVERT: I 396 GLU cc_start: 0.8025 (tp30) cc_final: 0.7503 (tp30) REVERT: I 406 MET cc_start: 0.8348 (ttp) cc_final: 0.8125 (ptt) REVERT: I 425 LEU cc_start: 0.8519 (mp) cc_final: 0.7956 (tt) REVERT: J 44 MET cc_start: 0.6892 (mtp) cc_final: 0.6667 (mtp) REVERT: J 115 GLU cc_start: 0.7407 (tp30) cc_final: 0.7156 (tp30) REVERT: J 123 LYS cc_start: 0.8186 (mmmt) cc_final: 0.7824 (mmmt) REVERT: J 125 ILE cc_start: 0.7802 (mm) cc_final: 0.7116 (tp) REVERT: J 129 ILE cc_start: 0.7577 (mt) cc_final: 0.7316 (pt) REVERT: J 139 GLU cc_start: 0.7577 (tt0) cc_final: 0.7112 (tt0) REVERT: J 144 GLN cc_start: 0.8008 (tt0) cc_final: 0.7529 (tt0) REVERT: J 157 LYS cc_start: 0.6420 (mttm) cc_final: 0.5994 (mttm) REVERT: J 241 LEU cc_start: 0.8608 (mt) cc_final: 0.7992 (mt) REVERT: J 242 HIS cc_start: 0.7611 (t-90) cc_final: 0.7046 (t-90) REVERT: J 243 GLU cc_start: 0.7658 (mt-10) cc_final: 0.7242 (mt-10) REVERT: J 250 ARG cc_start: 0.7875 (mtm-85) cc_final: 0.7659 (mmm-85) REVERT: J 252 GLN cc_start: 0.7734 (tp-100) cc_final: 0.7471 (tp-100) REVERT: J 254 PHE cc_start: 0.7505 (p90) cc_final: 0.6255 (p90) REVERT: J 255 LEU cc_start: 0.7752 (mp) cc_final: 0.7235 (mm) REVERT: J 261 ASP cc_start: 0.7491 (p0) cc_final: 0.7278 (p0) REVERT: J 266 ARG cc_start: 0.7181 (mtm-85) cc_final: 0.6641 (mtm-85) REVERT: J 271 ASP cc_start: 0.7745 (m-30) cc_final: 0.7418 (m-30) REVERT: J 292 VAL cc_start: 0.7299 (t) cc_final: 0.6880 (m) REVERT: J 294 PHE cc_start: 0.6894 (t80) cc_final: 0.6384 (t80) REVERT: J 299 HIS cc_start: 0.7039 (p90) cc_final: 0.5933 (p90) REVERT: J 300 MET cc_start: 0.7148 (mmm) cc_final: 0.6324 (mmm) REVERT: J 306 PHE cc_start: 0.7879 (m-10) cc_final: 0.7558 (m-80) REVERT: J 308 PHE cc_start: 0.8107 (t80) cc_final: 0.7738 (t80) REVERT: J 313 LEU cc_start: 0.8444 (mt) cc_final: 0.8218 (mt) REVERT: J 314 GLU cc_start: 0.7844 (mt-10) cc_final: 0.7292 (mp0) REVERT: J 336 ASN cc_start: 0.8927 (p0) cc_final: 0.8630 (p0) REVERT: J 337 TYR cc_start: 0.8053 (p90) cc_final: 0.7678 (p90) REVERT: J 338 LYS cc_start: 0.8509 (ttmt) cc_final: 0.8243 (tttt) REVERT: J 358 SER cc_start: 0.8035 (t) cc_final: 0.7346 (m) REVERT: J 361 GLU cc_start: 0.7840 (pt0) cc_final: 0.7593 (pt0) REVERT: J 365 LYS cc_start: 0.8572 (pttp) cc_final: 0.8341 (ttpp) REVERT: J 374 GLU cc_start: 0.7639 (tp30) cc_final: 0.7118 (tp30) REVERT: J 378 GLU cc_start: 0.7104 (mp0) cc_final: 0.6790 (mp0) REVERT: J 389 LYS cc_start: 0.7809 (ptmm) cc_final: 0.7411 (tppt) REVERT: J 390 THR cc_start: 0.8679 (m) cc_final: 0.8249 (p) REVERT: J 393 GLU cc_start: 0.7869 (mt-10) cc_final: 0.7394 (mt-10) REVERT: J 402 LEU cc_start: 0.8269 (mt) cc_final: 0.8017 (mt) REVERT: J 403 ILE cc_start: 0.8284 (mt) cc_final: 0.7971 (tp) REVERT: J 440 VAL cc_start: 0.7971 (t) cc_final: 0.7705 (m) REVERT: J 450 ASP cc_start: 0.8058 (t70) cc_final: 0.7371 (t0) REVERT: J 451 GLN cc_start: 0.8189 (mm-40) cc_final: 0.7864 (mm-40) REVERT: K 105 LEU cc_start: 0.8431 (mt) cc_final: 0.8222 (mt) REVERT: K 119 GLU cc_start: 0.8445 (tt0) cc_final: 0.8192 (tt0) REVERT: K 467 TYR cc_start: 0.7850 (m-80) cc_final: 0.6928 (m-80) REVERT: K 471 LYS cc_start: 0.8724 (pttp) cc_final: 0.8162 (tmtt) REVERT: K 513 LYS cc_start: 0.9271 (tmtt) cc_final: 0.8989 (tmtt) REVERT: K 603 LEU cc_start: 0.8414 (tp) cc_final: 0.8001 (tp) REVERT: K 609 PHE cc_start: 0.7886 (t80) cc_final: 0.7426 (t80) REVERT: K 615 GLU cc_start: 0.8261 (tp30) cc_final: 0.7732 (tp30) REVERT: Q 34 LEU cc_start: 0.8832 (tp) cc_final: 0.8307 (tp) REVERT: Q 62 GLU cc_start: 0.8416 (tp30) cc_final: 0.7573 (tp30) REVERT: Q 66 LEU cc_start: 0.8400 (mt) cc_final: 0.8116 (mt) REVERT: Q 76 LYS cc_start: 0.7829 (mttt) cc_final: 0.7586 (mttt) REVERT: Q 84 LEU cc_start: 0.8340 (mt) cc_final: 0.8120 (mt) REVERT: Q 85 GLN cc_start: 0.7545 (tm-30) cc_final: 0.7175 (tm-30) REVERT: Q 94 LEU cc_start: 0.8401 (mm) cc_final: 0.8067 (mp) REVERT: Q 95 ASN cc_start: 0.8226 (t0) cc_final: 0.7210 (m-40) REVERT: Q 101 VAL cc_start: 0.8681 (t) cc_final: 0.8214 (t) REVERT: Q 105 GLN cc_start: 0.8029 (mp10) cc_final: 0.7476 (mp10) REVERT: Q 113 HIS cc_start: 0.7727 (t70) cc_final: 0.6862 (t-170) REVERT: Q 115 ASN cc_start: 0.8026 (m-40) cc_final: 0.7498 (m-40) REVERT: R 57 ILE cc_start: 0.8444 (tt) cc_final: 0.8048 (pt) REVERT: R 60 LYS cc_start: 0.8940 (tppp) cc_final: 0.8727 (tppp) REVERT: R 62 MET cc_start: 0.8730 (mmp) cc_final: 0.8444 (mmp) REVERT: R 68 PHE cc_start: 0.8553 (t80) cc_final: 0.8197 (t80) REVERT: R 73 PHE cc_start: 0.9098 (t80) cc_final: 0.8636 (t80) REVERT: R 96 GLU cc_start: 0.8705 (mp0) cc_final: 0.8267 (mp0) REVERT: R 102 ARG cc_start: 0.8325 (mtt180) cc_final: 0.7982 (mtt180) REVERT: R 112 HIS cc_start: 0.8156 (m90) cc_final: 0.7593 (m90) REVERT: R 119 ARG cc_start: 0.8873 (mtt-85) cc_final: 0.8353 (mtt-85) REVERT: S 26 PHE cc_start: 0.8392 (m-10) cc_final: 0.7908 (m-10) REVERT: S 37 ARG cc_start: 0.8147 (mtt-85) cc_final: 0.7581 (mtt-85) REVERT: S 43 ARG cc_start: 0.7152 (mtp180) cc_final: 0.6891 (mtp180) REVERT: S 84 LEU cc_start: 0.8599 (tt) cc_final: 0.8338 (tt) REVERT: S 86 LEU cc_start: 0.8911 (mm) cc_final: 0.8575 (mm) REVERT: S 88 ILE cc_start: 0.8521 (mp) cc_final: 0.8320 (mp) REVERT: S 105 GLN cc_start: 0.6702 (mp10) cc_final: 0.6197 (mp10) REVERT: S 109 LEU cc_start: 0.8527 (mm) cc_final: 0.8201 (mm) REVERT: S 114 GLN cc_start: 0.7483 (tm-30) cc_final: 0.7199 (tm-30) REVERT: T 46 LYS cc_start: 0.9161 (mttt) cc_final: 0.8578 (mttt) REVERT: T 50 GLN cc_start: 0.8713 (mt0) cc_final: 0.8351 (mt0) REVERT: T 60 LYS cc_start: 0.8475 (tptp) cc_final: 0.7812 (tptp) REVERT: T 62 MET cc_start: 0.8693 (mmt) cc_final: 0.8072 (mmt) REVERT: T 66 ASN cc_start: 0.7966 (t0) cc_final: 0.7375 (t0) REVERT: T 70 ASN cc_start: 0.7937 (m110) cc_final: 0.6897 (m110) REVERT: T 78 THR cc_start: 0.8890 (p) cc_final: 0.8494 (p) REVERT: T 82 LYS cc_start: 0.8871 (mttp) cc_final: 0.8431 (mttp) REVERT: T 86 TYR cc_start: 0.8548 (m-80) cc_final: 0.8256 (m-80) REVERT: T 89 LYS cc_start: 0.7719 (mmmt) cc_final: 0.7359 (mmmt) REVERT: T 98 GLN cc_start: 0.8261 (tt0) cc_final: 0.7532 (tp-100) REVERT: T 102 ARG cc_start: 0.8562 (mmt180) cc_final: 0.7906 (mmt180) REVERT: T 111 LYS cc_start: 0.8734 (ttpt) cc_final: 0.8374 (ttpt) REVERT: T 114 VAL cc_start: 0.8918 (m) cc_final: 0.8637 (p) REVERT: T 123 LYS cc_start: 0.8138 (ttpp) cc_final: 0.7889 (ttpp) REVERT: U 45 THR cc_start: 0.8248 (p) cc_final: 0.8009 (p) REVERT: U 70 LEU cc_start: 0.8437 (mp) cc_final: 0.8112 (mm) REVERT: U 82 LEU cc_start: 0.8359 (mt) cc_final: 0.7902 (mt) REVERT: U 93 GLN cc_start: 0.8192 (tt0) cc_final: 0.7728 (tm-30) REVERT: U 126 LEU cc_start: 0.8618 (tp) cc_final: 0.8417 (tp) REVERT: U 129 ARG cc_start: 0.7991 (ttt90) cc_final: 0.7348 (ttt90) REVERT: V 25 ASN cc_start: 0.8472 (m-40) cc_final: 0.8223 (m-40) REVERT: V 34 ILE cc_start: 0.7954 (mt) cc_final: 0.7697 (mt) REVERT: V 52 GLU cc_start: 0.7488 (mp0) cc_final: 0.7139 (mp0) REVERT: V 55 ARG cc_start: 0.8040 (mtt180) cc_final: 0.7632 (mtt180) REVERT: V 59 LYS cc_start: 0.8742 (tptm) cc_final: 0.8139 (tttp) REVERT: V 61 PHE cc_start: 0.8564 (t80) cc_final: 0.8344 (t80) REVERT: V 63 GLU cc_start: 0.8672 (mt-10) cc_final: 0.8062 (mt-10) REVERT: V 64 ASN cc_start: 0.8214 (m-40) cc_final: 0.7888 (m-40) REVERT: V 66 ILE cc_start: 0.8813 (mt) cc_final: 0.8507 (tt) REVERT: V 71 THR cc_start: 0.8629 (t) cc_final: 0.8345 (p) REVERT: V 74 GLU cc_start: 0.8685 (mt-10) cc_final: 0.8319 (mt-10) REVERT: V 84 MET cc_start: 0.7787 (mmp) cc_final: 0.7531 (mmp) REVERT: V 96 THR cc_start: 0.7651 (m) cc_final: 0.7025 (p) REVERT: V 98 TYR cc_start: 0.7835 (m-10) cc_final: 0.7515 (m-80) REVERT: V 100 PHE cc_start: 0.7827 (m-10) cc_final: 0.7561 (m-10) REVERT: W 49 ARG cc_start: 0.8105 (ttm-80) cc_final: 0.7676 (ttm-80) REVERT: W 51 ILE cc_start: 0.8894 (mm) cc_final: 0.8676 (mm) REVERT: W 68 GLN cc_start: 0.8736 (tt0) cc_final: 0.7484 (tt0) REVERT: W 69 ARG cc_start: 0.8529 (mtm180) cc_final: 0.8086 (mtm180) REVERT: W 72 ARG cc_start: 0.8639 (mtt-85) cc_final: 0.7868 (mtm-85) REVERT: W 90 MET cc_start: 0.7456 (mmp) cc_final: 0.7172 (mmp) REVERT: W 97 GLU cc_start: 0.8322 (mt-10) cc_final: 0.6986 (mt-10) REVERT: W 103 LEU cc_start: 0.8576 (mm) cc_final: 0.8232 (mm) REVERT: W 126 LEU cc_start: 0.9131 (tp) cc_final: 0.8913 (tp) REVERT: W 128 ARG cc_start: 0.8581 (ttt90) cc_final: 0.7756 (ttp80) REVERT: X 27 GLN cc_start: 0.8145 (tp-100) cc_final: 0.7835 (tp-100) REVERT: X 37 LEU cc_start: 0.8016 (mt) cc_final: 0.7777 (mm) REVERT: X 52 GLU cc_start: 0.7985 (tm-30) cc_final: 0.7508 (tm-30) REVERT: X 59 LYS cc_start: 0.9095 (pttt) cc_final: 0.8515 (pttt) REVERT: X 64 ASN cc_start: 0.8857 (m-40) cc_final: 0.8588 (m110) REVERT: X 67 ARG cc_start: 0.8526 (ttp-110) cc_final: 0.8227 (ttp-110) REVERT: X 75 HIS cc_start: 0.8515 (t70) cc_final: 0.8106 (t70) REVERT: X 88 TYR cc_start: 0.8434 (m-10) cc_final: 0.8026 (m-80) REVERT: X 91 LYS cc_start: 0.9128 (tmtt) cc_final: 0.8662 (tmtt) REVERT: X 92 ARG cc_start: 0.8571 (tpt90) cc_final: 0.8261 (mmm160) REVERT: X 93 GLN cc_start: 0.8504 (tp-100) cc_final: 0.8165 (tp-100) outliers start: 4 outliers final: 0 residues processed: 1852 average time/residue: 0.7164 time to fit residues: 2120.6405 Evaluate side-chains 1743 residues out of total 4663 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1741 time to evaluate : 5.144 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 562 random chunks: chunk 452 optimal weight: 0.8980 chunk 308 optimal weight: 4.9990 chunk 7 optimal weight: 0.7980 chunk 404 optimal weight: 3.9990 chunk 224 optimal weight: 0.0030 chunk 463 optimal weight: 0.7980 chunk 375 optimal weight: 0.4980 chunk 0 optimal weight: 6.9990 chunk 277 optimal weight: 3.9990 chunk 487 optimal weight: 2.9990 chunk 137 optimal weight: 0.0470 overall best weight: 0.4288 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1044 ASN ** A1058 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 312 GLN C 61 HIS C 247 ASN C 430 HIS D 106 ASN E 29 HIS E 51 GLN E 94 GLN F 153 HIS F 155 GLN ** F 242 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 274 ASN G 27 HIS ** G 238 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 256 ASN ** G 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 394 GLN G 417 GLN ** I 325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 417 GLN J 23 HIS J 63 ASN J 252 GLN J 341 HIS K 93 GLN ** R 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 69 ASN S 83 HIS ** U 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6799 moved from start: 0.3398 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 51389 Z= 0.199 Angle : 0.653 9.607 70958 Z= 0.353 Chirality : 0.044 0.401 8159 Planarity : 0.005 0.140 7761 Dihedral : 23.468 179.303 9801 Min Nonbonded Distance : 1.913 Molprobity Statistics. All-atom Clashscore : 11.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.28 % Favored : 97.72 % Rotamer: Outliers : 0.04 % Allowed : 1.85 % Favored : 98.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: 0.44 (0.11), residues: 5263 helix: 1.06 (0.10), residues: 2578 sheet: 0.11 (0.19), residues: 736 loop : -0.56 (0.14), residues: 1949 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP K 614 HIS 0.008 0.001 HIS Q 32 PHE 0.018 0.001 PHE K 444 TYR 0.026 0.002 TYR R 86 ARG 0.014 0.001 ARG K 170 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1789 residues out of total 4663 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1787 time to evaluate : 4.830 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: A 698 THR cc_start: 0.7688 (p) cc_final: 0.7140 (p) REVERT: A 702 GLN cc_start: 0.8384 (mt0) cc_final: 0.8073 (mt0) REVERT: A 713 ASN cc_start: 0.8764 (m-40) cc_final: 0.8556 (m-40) REVERT: A 735 LEU cc_start: 0.9148 (mt) cc_final: 0.8592 (pp) REVERT: A 737 TYR cc_start: 0.8439 (t80) cc_final: 0.7996 (t80) REVERT: A 738 LEU cc_start: 0.8833 (mt) cc_final: 0.8588 (mm) REVERT: A 744 ASN cc_start: 0.8443 (t0) cc_final: 0.8201 (t0) REVERT: A 745 TRP cc_start: 0.7664 (m-10) cc_final: 0.7368 (m-10) REVERT: A 748 HIS cc_start: 0.8061 (m-70) cc_final: 0.6677 (m-70) REVERT: A 758 LEU cc_start: 0.9141 (mm) cc_final: 0.8790 (mt) REVERT: A 760 TRP cc_start: 0.8153 (m100) cc_final: 0.7816 (m100) REVERT: A 761 GLU cc_start: 0.8527 (tm-30) cc_final: 0.7604 (tm-30) REVERT: A 762 MET cc_start: 0.8541 (tmm) cc_final: 0.8331 (tmm) REVERT: A 765 LYS cc_start: 0.8831 (mmpt) cc_final: 0.7956 (mtmm) REVERT: A 774 LEU cc_start: 0.8415 (mm) cc_final: 0.8151 (mt) REVERT: A 784 LYS cc_start: 0.8680 (pttp) cc_final: 0.8192 (ptpp) REVERT: A 787 ARG cc_start: 0.7740 (mmm160) cc_final: 0.7050 (tpt170) REVERT: A 808 GLN cc_start: 0.8384 (tp-100) cc_final: 0.7847 (tm-30) REVERT: A 809 ASP cc_start: 0.7612 (t0) cc_final: 0.7171 (t0) REVERT: A 824 ASP cc_start: 0.7697 (t0) cc_final: 0.7254 (t0) REVERT: A 825 GLU cc_start: 0.8958 (mm-30) cc_final: 0.8160 (mm-30) REVERT: A 828 ASN cc_start: 0.8803 (m110) cc_final: 0.8482 (p0) REVERT: A 863 LEU cc_start: 0.8774 (mp) cc_final: 0.8552 (mp) REVERT: A 866 LEU cc_start: 0.9025 (mt) cc_final: 0.8569 (pp) REVERT: A 941 MET cc_start: 0.5138 (tpt) cc_final: 0.4187 (tpt) REVERT: A 947 HIS cc_start: 0.7253 (m90) cc_final: 0.6875 (m90) REVERT: A 955 LYS cc_start: 0.8438 (tppt) cc_final: 0.8158 (tptp) REVERT: A 961 TYR cc_start: 0.8044 (t80) cc_final: 0.6756 (t80) REVERT: A 965 MET cc_start: 0.8190 (ptp) cc_final: 0.7473 (ptp) REVERT: A 985 CYS cc_start: 0.9074 (m) cc_final: 0.8480 (p) REVERT: A 995 HIS cc_start: 0.7763 (t70) cc_final: 0.7453 (t-90) REVERT: A 1000 GLU cc_start: 0.8247 (tt0) cc_final: 0.7581 (tm-30) REVERT: A 1002 ARG cc_start: 0.8196 (tpt90) cc_final: 0.7963 (tpt90) REVERT: A 1017 ASP cc_start: 0.7496 (m-30) cc_final: 0.7114 (m-30) REVERT: A 1023 ARG cc_start: 0.7995 (ttp-110) cc_final: 0.7479 (tmm-80) REVERT: A 1027 LYS cc_start: 0.8708 (ttmm) cc_final: 0.8238 (mmtp) REVERT: A 1029 PHE cc_start: 0.7362 (m-80) cc_final: 0.6706 (m-80) REVERT: A 1052 LYS cc_start: 0.8108 (mtmt) cc_final: 0.7481 (ptpp) REVERT: A 1073 GLU cc_start: 0.8632 (tt0) cc_final: 0.8015 (tt0) REVERT: A 1106 TYR cc_start: 0.8104 (t80) cc_final: 0.7722 (t80) REVERT: A 1113 GLU cc_start: 0.8635 (tm-30) cc_final: 0.7450 (tm-30) REVERT: A 1117 ASP cc_start: 0.8200 (t0) cc_final: 0.7404 (m-30) REVERT: A 1127 LYS cc_start: 0.8293 (tmtt) cc_final: 0.7551 (ttpp) REVERT: A 1128 LEU cc_start: 0.7940 (mt) cc_final: 0.7460 (mm) REVERT: A 1131 ASP cc_start: 0.7275 (t0) cc_final: 0.6657 (t70) REVERT: A 1163 ILE cc_start: 0.8168 (mt) cc_final: 0.7848 (mp) REVERT: A 1164 LYS cc_start: 0.7755 (mtpt) cc_final: 0.7206 (mtmm) REVERT: A 1169 ARG cc_start: 0.7910 (mtt-85) cc_final: 0.6643 (mtp85) REVERT: A 1171 LEU cc_start: 0.8052 (mt) cc_final: 0.7831 (mt) REVERT: A 1172 ASP cc_start: 0.7963 (m-30) cc_final: 0.6928 (p0) REVERT: A 1177 ILE cc_start: 0.8580 (mt) cc_final: 0.8218 (mt) REVERT: A 1186 SER cc_start: 0.8005 (m) cc_final: 0.7680 (p) REVERT: A 1192 MET cc_start: 0.7768 (tpp) cc_final: 0.7514 (ttm) REVERT: A 1194 LYS cc_start: 0.8511 (mttm) cc_final: 0.7912 (mtpp) REVERT: A 1195 LEU cc_start: 0.8397 (tp) cc_final: 0.8077 (mt) REVERT: A 1214 MET cc_start: 0.8505 (mtt) cc_final: 0.8132 (tpp) REVERT: A 1215 GLN cc_start: 0.7859 (tm-30) cc_final: 0.7446 (tm-30) REVERT: A 1228 GLN cc_start: 0.8304 (mt0) cc_final: 0.7679 (mt0) REVERT: A 1239 SER cc_start: 0.8400 (m) cc_final: 0.8070 (p) REVERT: A 1247 LYS cc_start: 0.8759 (mtmt) cc_final: 0.8310 (mmtt) REVERT: A 1254 LEU cc_start: 0.9056 (mt) cc_final: 0.8556 (pp) REVERT: A 1269 THR cc_start: 0.7970 (t) cc_final: 0.7681 (m) REVERT: A 1272 THR cc_start: 0.8289 (p) cc_final: 0.7735 (p) REVERT: A 1273 LYS cc_start: 0.8748 (mmtm) cc_final: 0.8218 (mmtm) REVERT: A 1282 LEU cc_start: 0.8519 (mt) cc_final: 0.8234 (tp) REVERT: A 1339 TYR cc_start: 0.7637 (t80) cc_final: 0.6407 (t80) REVERT: A 1347 MET cc_start: 0.8422 (tpp) cc_final: 0.7010 (tpp) REVERT: A 1349 LYS cc_start: 0.8706 (tttt) cc_final: 0.8288 (mmtt) REVERT: A 1350 GLN cc_start: 0.9003 (mt0) cc_final: 0.8440 (mt0) REVERT: A 1351 CYS cc_start: 0.9110 (m) cc_final: 0.8350 (m) REVERT: A 1352 GLN cc_start: 0.8291 (tm-30) cc_final: 0.8076 (tm-30) REVERT: A 1367 TYR cc_start: 0.6751 (m-80) cc_final: 0.6317 (m-80) REVERT: B 204 MET cc_start: 0.7513 (tmm) cc_final: 0.7201 (tmm) REVERT: B 732 GLU cc_start: 0.8388 (mp0) cc_final: 0.7833 (mp0) REVERT: C 34 LYS cc_start: 0.6519 (tptp) cc_final: 0.4965 (mttp) REVERT: C 106 MET cc_start: 0.6824 (mmm) cc_final: 0.6443 (mmm) REVERT: C 114 HIS cc_start: 0.8876 (m90) cc_final: 0.8634 (m-70) REVERT: C 144 LYS cc_start: 0.7331 (mptt) cc_final: 0.7116 (mptt) REVERT: C 238 MET cc_start: 0.6209 (mtp) cc_final: 0.5823 (mtp) REVERT: C 241 GLU cc_start: 0.7158 (mm-30) cc_final: 0.6790 (mp0) REVERT: C 269 LYS cc_start: 0.8540 (tppt) cc_final: 0.8025 (tppt) REVERT: C 311 PHE cc_start: 0.7296 (p90) cc_final: 0.6943 (p90) REVERT: C 317 PHE cc_start: 0.8075 (m-80) cc_final: 0.7604 (m-80) REVERT: C 346 ARG cc_start: 0.7733 (ptp-170) cc_final: 0.6992 (ttm110) REVERT: C 365 PHE cc_start: 0.7884 (t80) cc_final: 0.7097 (t80) REVERT: C 368 ARG cc_start: 0.8622 (mmm160) cc_final: 0.8183 (mmm-85) REVERT: C 372 GLU cc_start: 0.8750 (mm-30) cc_final: 0.7025 (mm-30) REVERT: C 375 ARG cc_start: 0.8155 (ttm110) cc_final: 0.6584 (mtm-85) REVERT: C 385 VAL cc_start: 0.8759 (t) cc_final: 0.8421 (m) REVERT: C 397 TRP cc_start: 0.7271 (t60) cc_final: 0.6631 (t60) REVERT: C 405 LYS cc_start: 0.8457 (ptpt) cc_final: 0.7990 (mttp) REVERT: C 407 ASP cc_start: 0.7706 (t0) cc_final: 0.7368 (t0) REVERT: C 411 LYS cc_start: 0.8461 (tmmt) cc_final: 0.8202 (ptmm) REVERT: C 418 GLU cc_start: 0.8144 (tt0) cc_final: 0.7671 (tt0) REVERT: C 421 GLU cc_start: 0.7170 (mt-10) cc_final: 0.6909 (mt-10) REVERT: C 422 HIS cc_start: 0.7300 (m90) cc_final: 0.7022 (m-70) REVERT: D 1 MET cc_start: 0.4747 (tpp) cc_final: 0.4329 (tpp) REVERT: D 18 TYR cc_start: 0.4608 (t80) cc_final: 0.4246 (t80) REVERT: D 52 SER cc_start: 0.7729 (t) cc_final: 0.7291 (m) REVERT: D 97 GLN cc_start: 0.8388 (tm-30) cc_final: 0.8132 (tm-30) REVERT: D 101 ARG cc_start: 0.8157 (ttt-90) cc_final: 0.7721 (ttt-90) REVERT: D 103 MET cc_start: 0.7487 (ttm) cc_final: 0.7107 (tpt) REVERT: D 176 GLN cc_start: 0.8482 (mt0) cc_final: 0.8072 (mt0) REVERT: D 205 LYS cc_start: 0.8372 (mmmt) cc_final: 0.8156 (tptp) REVERT: D 206 ARG cc_start: 0.7633 (ptm160) cc_final: 0.7112 (ptm-80) REVERT: D 211 PHE cc_start: 0.8465 (m-10) cc_final: 0.7985 (m-10) REVERT: D 219 LEU cc_start: 0.7464 (mp) cc_final: 0.7228 (mp) REVERT: D 220 MET cc_start: 0.7937 (pmm) cc_final: 0.7390 (pmm) REVERT: D 261 ASN cc_start: 0.6498 (m-40) cc_final: 0.6246 (m-40) REVERT: D 270 LYS cc_start: 0.7888 (pttp) cc_final: 0.7661 (pttm) REVERT: E 23 ARG cc_start: 0.7040 (ttp80) cc_final: 0.6206 (tmm160) REVERT: E 31 LYS cc_start: 0.8775 (mmtm) cc_final: 0.8363 (mmtm) REVERT: E 58 CYS cc_start: 0.8217 (m) cc_final: 0.7742 (m) REVERT: E 70 MET cc_start: 0.7160 (mmm) cc_final: 0.6787 (mmm) REVERT: E 114 GLU cc_start: 0.6530 (mt-10) cc_final: 0.5348 (mt-10) REVERT: E 122 MET cc_start: 0.6310 (tpt) cc_final: 0.6038 (tpt) REVERT: E 123 GLU cc_start: 0.6342 (tt0) cc_final: 0.5949 (tt0) REVERT: E 127 ARG cc_start: 0.7468 (ttm110) cc_final: 0.6166 (ptp-170) REVERT: E 136 THR cc_start: 0.7723 (t) cc_final: 0.7440 (t) REVERT: E 140 TYR cc_start: 0.7208 (m-10) cc_final: 0.6832 (m-80) REVERT: E 147 LEU cc_start: 0.8242 (mt) cc_final: 0.7772 (mt) REVERT: E 171 LYS cc_start: 0.7369 (pttp) cc_final: 0.7098 (ttpp) REVERT: E 187 GLU cc_start: 0.8603 (tt0) cc_final: 0.7849 (tt0) REVERT: E 188 SER cc_start: 0.8455 (m) cc_final: 0.8174 (p) REVERT: E 189 ILE cc_start: 0.8490 (mt) cc_final: 0.8258 (mm) REVERT: E 195 SER cc_start: 0.6825 (m) cc_final: 0.6527 (p) REVERT: E 210 LYS cc_start: 0.7812 (tptt) cc_final: 0.7426 (tptt) REVERT: E 239 LYS cc_start: 0.7479 (mttp) cc_final: 0.7024 (mmtm) REVERT: E 241 LYS cc_start: 0.7769 (ttmt) cc_final: 0.7348 (ttmt) REVERT: E 269 MET cc_start: 0.8319 (mtm) cc_final: 0.7854 (ttm) REVERT: E 276 LYS cc_start: 0.7844 (mmmt) cc_final: 0.7317 (tptt) REVERT: E 283 LYS cc_start: 0.8870 (mtmt) cc_final: 0.8328 (mtmt) REVERT: E 286 GLN cc_start: 0.8065 (tm-30) cc_final: 0.7585 (tm-30) REVERT: E 287 GLU cc_start: 0.8240 (mm-30) cc_final: 0.7841 (mm-30) REVERT: E 294 LYS cc_start: 0.8402 (mttm) cc_final: 0.8195 (mttm) REVERT: E 312 GLU cc_start: 0.7041 (mm-30) cc_final: 0.6622 (mm-30) REVERT: E 315 MET cc_start: 0.4399 (tpp) cc_final: 0.3457 (mmt) REVERT: E 317 ASP cc_start: 0.7694 (t0) cc_final: 0.7457 (t70) REVERT: E 335 VAL cc_start: 0.6906 (m) cc_final: 0.6627 (p) REVERT: E 364 ILE cc_start: 0.7897 (tp) cc_final: 0.7612 (tp) REVERT: E 369 ILE cc_start: 0.8353 (mt) cc_final: 0.7903 (tp) REVERT: E 380 ILE cc_start: 0.8675 (mt) cc_final: 0.8377 (pt) REVERT: E 394 GLN cc_start: 0.7455 (mt0) cc_final: 0.7132 (mt0) REVERT: E 397 SER cc_start: 0.8593 (m) cc_final: 0.8320 (m) REVERT: E 414 TYR cc_start: 0.7748 (t80) cc_final: 0.7005 (t80) REVERT: E 417 GLN cc_start: 0.8371 (mt0) cc_final: 0.7655 (mt0) REVERT: E 418 LEU cc_start: 0.7829 (mm) cc_final: 0.7495 (mm) REVERT: E 419 LEU cc_start: 0.8779 (mt) cc_final: 0.8482 (mt) REVERT: E 422 CYS cc_start: 0.8133 (m) cc_final: 0.7894 (m) REVERT: E 443 LYS cc_start: 0.8337 (tttt) cc_final: 0.7904 (tptp) REVERT: E 452 SER cc_start: 0.8045 (m) cc_final: 0.7822 (p) REVERT: F 29 LEU cc_start: 0.7018 (mt) cc_final: 0.6453 (mt) REVERT: F 44 MET cc_start: 0.7190 (mtp) cc_final: 0.6487 (mtp) REVERT: F 51 ARG cc_start: 0.8466 (mtm110) cc_final: 0.7782 (ptp-110) REVERT: F 52 ARG cc_start: 0.8773 (ttt90) cc_final: 0.8164 (tpp80) REVERT: F 60 MET cc_start: 0.7542 (ttm) cc_final: 0.7168 (mtm) REVERT: F 78 SER cc_start: 0.8178 (t) cc_final: 0.7713 (m) REVERT: F 86 MET cc_start: 0.7239 (mmp) cc_final: 0.6348 (mmp) REVERT: F 90 GLN cc_start: 0.8136 (mm-40) cc_final: 0.7582 (mm110) REVERT: F 94 LYS cc_start: 0.8533 (mmtt) cc_final: 0.8099 (mmtt) REVERT: F 108 SER cc_start: 0.8091 (m) cc_final: 0.7758 (t) REVERT: F 113 LYS cc_start: 0.8448 (mtmt) cc_final: 0.8122 (mtmt) REVERT: F 129 ILE cc_start: 0.8209 (mt) cc_final: 0.7811 (mm) REVERT: F 139 GLU cc_start: 0.6899 (tp30) cc_final: 0.6529 (tp30) REVERT: F 142 GLU cc_start: 0.6328 (tm-30) cc_final: 0.5944 (tm-30) REVERT: F 157 LYS cc_start: 0.7340 (ptpt) cc_final: 0.7129 (ptpt) REVERT: F 161 LYS cc_start: 0.7799 (ptmm) cc_final: 0.7596 (ptmm) REVERT: F 164 ASP cc_start: 0.7401 (p0) cc_final: 0.7167 (p0) REVERT: F 170 GLU cc_start: 0.6662 (mt-10) cc_final: 0.6172 (mt-10) REVERT: F 179 LEU cc_start: 0.8458 (mt) cc_final: 0.8144 (mt) REVERT: F 215 MET cc_start: 0.3804 (ttt) cc_final: 0.3508 (ttt) REVERT: F 243 GLU cc_start: 0.7839 (mt-10) cc_final: 0.7490 (mt-10) REVERT: F 247 ILE cc_start: 0.8272 (mt) cc_final: 0.7963 (mm) REVERT: F 265 ILE cc_start: 0.7915 (mm) cc_final: 0.7175 (mm) REVERT: F 268 GLU cc_start: 0.8179 (pm20) cc_final: 0.7419 (mp0) REVERT: F 275 THR cc_start: 0.8551 (m) cc_final: 0.8232 (p) REVERT: F 276 LYS cc_start: 0.8464 (tppt) cc_final: 0.8157 (ttmt) REVERT: F 283 GLU cc_start: 0.8219 (tt0) cc_final: 0.7998 (tt0) REVERT: F 294 PHE cc_start: 0.7241 (t80) cc_final: 0.6818 (t80) REVERT: F 295 ILE cc_start: 0.7580 (mt) cc_final: 0.7211 (tt) REVERT: F 297 GLU cc_start: 0.7537 (mm-30) cc_final: 0.7300 (mm-30) REVERT: F 302 ASP cc_start: 0.6677 (t0) cc_final: 0.5938 (t0) REVERT: F 311 ARG cc_start: 0.8194 (mtp85) cc_final: 0.7880 (mmm160) REVERT: F 316 GLU cc_start: 0.7199 (mt-10) cc_final: 0.6912 (mt-10) REVERT: F 319 PRO cc_start: 0.8748 (Cg_endo) cc_final: 0.8419 (Cg_exo) REVERT: F 322 MET cc_start: 0.6816 (ptp) cc_final: 0.6301 (ptm) REVERT: F 352 ILE cc_start: 0.8218 (pt) cc_final: 0.7878 (mm) REVERT: F 353 ILE cc_start: 0.8168 (mt) cc_final: 0.7761 (tt) REVERT: F 365 LYS cc_start: 0.8571 (ttmm) cc_final: 0.7982 (ttmm) REVERT: F 371 ARG cc_start: 0.8642 (mmm160) cc_final: 0.7696 (ttm-80) REVERT: F 375 GLU cc_start: 0.8256 (mt-10) cc_final: 0.8024 (mt-10) REVERT: F 384 LEU cc_start: 0.8305 (tp) cc_final: 0.8017 (tp) REVERT: F 396 LEU cc_start: 0.8384 (tp) cc_final: 0.7987 (tp) REVERT: F 397 ARG cc_start: 0.7813 (mtm-85) cc_final: 0.7298 (mtt90) REVERT: F 407 GLN cc_start: 0.8319 (tm-30) cc_final: 0.7403 (tm-30) REVERT: F 411 MET cc_start: 0.8303 (mmm) cc_final: 0.7276 (mmm) REVERT: F 413 ARG cc_start: 0.7998 (mtp85) cc_final: 0.7793 (mtp85) REVERT: F 424 LYS cc_start: 0.8936 (mtmm) cc_final: 0.8588 (mttm) REVERT: F 439 TYR cc_start: 0.7287 (t80) cc_final: 0.5744 (t80) REVERT: F 443 ASN cc_start: 0.7609 (m-40) cc_final: 0.6975 (m-40) REVERT: F 455 GLN cc_start: 0.7821 (tp-100) cc_final: 0.7554 (mp10) REVERT: G 27 HIS cc_start: 0.6802 (m-70) cc_final: 0.6413 (m-70) REVERT: G 60 VAL cc_start: 0.8770 (m) cc_final: 0.8550 (p) REVERT: G 63 ASP cc_start: 0.8048 (m-30) cc_final: 0.7750 (m-30) REVERT: G 69 LYS cc_start: 0.7071 (mtmt) cc_final: 0.6565 (mtmt) REVERT: G 70 MET cc_start: 0.6874 (mpp) cc_final: 0.6219 (mpp) REVERT: G 90 LEU cc_start: 0.8186 (mm) cc_final: 0.7639 (mp) REVERT: G 110 LEU cc_start: 0.8718 (mm) cc_final: 0.8249 (pp) REVERT: G 117 LYS cc_start: 0.8188 (pttm) cc_final: 0.7263 (pttm) REVERT: G 119 GLU cc_start: 0.7913 (pm20) cc_final: 0.7321 (pm20) REVERT: G 124 ASN cc_start: 0.8542 (m110) cc_final: 0.8307 (m110) REVERT: G 127 ARG cc_start: 0.8345 (ptm160) cc_final: 0.7553 (ttm110) REVERT: G 133 ILE cc_start: 0.8460 (mt) cc_final: 0.8127 (tp) REVERT: G 134 LYS cc_start: 0.8347 (mtmm) cc_final: 0.8061 (mtmm) REVERT: G 190 GLN cc_start: 0.8488 (tt0) cc_final: 0.8084 (tt0) REVERT: G 191 ARG cc_start: 0.8594 (ttp-170) cc_final: 0.8092 (ttp-110) REVERT: G 236 GLU cc_start: 0.6292 (pp20) cc_final: 0.5916 (tm-30) REVERT: G 260 GLN cc_start: 0.6628 (tp40) cc_final: 0.6291 (tp40) REVERT: G 271 GLN cc_start: 0.8338 (mt0) cc_final: 0.7835 (mt0) REVERT: G 284 LEU cc_start: 0.8810 (tp) cc_final: 0.8527 (tp) REVERT: G 289 ASN cc_start: 0.8253 (m110) cc_final: 0.7677 (m-40) REVERT: G 290 LYS cc_start: 0.8806 (mtmm) cc_final: 0.8496 (mtmm) REVERT: G 316 LEU cc_start: 0.7138 (mt) cc_final: 0.6442 (mp) REVERT: G 319 GLU cc_start: 0.8310 (mt-10) cc_final: 0.7425 (pm20) REVERT: G 320 ILE cc_start: 0.8421 (mt) cc_final: 0.7099 (mp) REVERT: G 321 PHE cc_start: 0.8169 (m-80) cc_final: 0.7496 (m-80) REVERT: G 325 ASN cc_start: 0.8000 (m110) cc_final: 0.7463 (m110) REVERT: G 337 VAL cc_start: 0.5464 (t) cc_final: 0.5142 (m) REVERT: G 362 ASP cc_start: 0.7972 (m-30) cc_final: 0.7126 (p0) REVERT: G 363 LEU cc_start: 0.7669 (tp) cc_final: 0.7163 (mt) REVERT: G 371 ARG cc_start: 0.6108 (mtm110) cc_final: 0.5828 (mtm180) REVERT: G 377 LYS cc_start: 0.8439 (ttmt) cc_final: 0.8088 (ttmt) REVERT: G 385 GLU cc_start: 0.8493 (pt0) cc_final: 0.7714 (pp20) REVERT: G 386 ARG cc_start: 0.8295 (mtp85) cc_final: 0.7785 (mtp85) REVERT: G 387 ARG cc_start: 0.8317 (tpt170) cc_final: 0.7700 (tpm170) REVERT: G 394 GLN cc_start: 0.7873 (mp-120) cc_final: 0.7594 (mp10) REVERT: G 403 LEU cc_start: 0.8226 (tp) cc_final: 0.7940 (tp) REVERT: G 409 GLU cc_start: 0.7869 (mm-30) cc_final: 0.7555 (mm-30) REVERT: G 419 LEU cc_start: 0.7954 (mt) cc_final: 0.7614 (mt) REVERT: G 443 LYS cc_start: 0.8608 (ttmt) cc_final: 0.8323 (ttmt) REVERT: G 444 LEU cc_start: 0.7929 (mt) cc_final: 0.7668 (pp) REVERT: G 448 ASP cc_start: 0.6897 (p0) cc_final: 0.6463 (p0) REVERT: H 42 GLU cc_start: 0.6302 (mt-10) cc_final: 0.5935 (mt-10) REVERT: H 44 MET cc_start: 0.5606 (ptp) cc_final: 0.5116 (ptp) REVERT: H 60 MET cc_start: 0.7940 (ttp) cc_final: 0.7544 (ttp) REVERT: H 63 ASN cc_start: 0.7634 (m-40) cc_final: 0.7280 (m110) REVERT: H 81 LYS cc_start: 0.8930 (mtmt) cc_final: 0.8704 (mtmm) REVERT: H 89 SER cc_start: 0.8272 (p) cc_final: 0.8036 (p) REVERT: H 99 THR cc_start: 0.6884 (m) cc_final: 0.6590 (p) REVERT: H 108 SER cc_start: 0.7656 (t) cc_final: 0.7181 (p) REVERT: H 117 LEU cc_start: 0.8494 (mt) cc_final: 0.8133 (mt) REVERT: H 127 ILE cc_start: 0.7273 (mm) cc_final: 0.7004 (mp) REVERT: H 129 ILE cc_start: 0.7563 (pt) cc_final: 0.7338 (pt) REVERT: H 165 MET cc_start: 0.7017 (mtp) cc_final: 0.6726 (mtp) REVERT: H 174 LYS cc_start: 0.8515 (mtpp) cc_final: 0.7898 (mtpp) REVERT: H 183 LYS cc_start: 0.8371 (mtpt) cc_final: 0.7979 (mtpt) REVERT: H 200 THR cc_start: 0.7733 (m) cc_final: 0.7531 (p) REVERT: H 206 PHE cc_start: 0.6271 (t80) cc_final: 0.5931 (t80) REVERT: H 215 MET cc_start: 0.6737 (mmp) cc_final: 0.6303 (mmp) REVERT: H 232 ARG cc_start: 0.8089 (tmm160) cc_final: 0.7670 (tmt170) REVERT: H 243 GLU cc_start: 0.7025 (mt-10) cc_final: 0.6121 (mt-10) REVERT: H 244 ILE cc_start: 0.8105 (tt) cc_final: 0.7857 (tp) REVERT: H 247 ILE cc_start: 0.8202 (mt) cc_final: 0.7881 (mm) REVERT: H 272 GLN cc_start: 0.8240 (mm110) cc_final: 0.7865 (mm-40) REVERT: H 299 HIS cc_start: 0.7221 (p90) cc_final: 0.6872 (p90) REVERT: H 300 MET cc_start: 0.7522 (tpp) cc_final: 0.5810 (tpp) REVERT: H 331 LYS cc_start: 0.8013 (ttmt) cc_final: 0.7765 (tppt) REVERT: H 355 THR cc_start: 0.8381 (t) cc_final: 0.7596 (m) REVERT: H 362 GLN cc_start: 0.8500 (mp10) cc_final: 0.8067 (mp10) REVERT: H 374 GLU cc_start: 0.7155 (mm-30) cc_final: 0.6946 (tp30) REVERT: H 378 GLU cc_start: 0.6914 (tp30) cc_final: 0.6708 (tp30) REVERT: H 382 ASP cc_start: 0.8424 (p0) cc_final: 0.8131 (p0) REVERT: H 389 LYS cc_start: 0.8487 (tttm) cc_final: 0.7243 (ttpp) REVERT: H 393 GLU cc_start: 0.7119 (mt-10) cc_final: 0.6818 (mt-10) REVERT: H 397 ARG cc_start: 0.7978 (mtt-85) cc_final: 0.7603 (mtt90) REVERT: H 422 ASP cc_start: 0.8270 (m-30) cc_final: 0.7948 (m-30) REVERT: H 424 LYS cc_start: 0.8534 (mmmm) cc_final: 0.8190 (ptpp) REVERT: H 432 ASP cc_start: 0.7045 (p0) cc_final: 0.6377 (p0) REVERT: H 436 SER cc_start: 0.8847 (t) cc_final: 0.8531 (p) REVERT: H 438 LYS cc_start: 0.8532 (ttmt) cc_final: 0.8069 (ttmt) REVERT: H 441 GLN cc_start: 0.8325 (mt0) cc_final: 0.7970 (mt0) REVERT: H 451 GLN cc_start: 0.8051 (tp-100) cc_final: 0.7748 (tp40) REVERT: I 29 HIS cc_start: 0.7833 (p90) cc_final: 0.7607 (p90) REVERT: I 30 ILE cc_start: 0.8432 (mm) cc_final: 0.8002 (tp) REVERT: I 56 GLU cc_start: 0.8077 (mt-10) cc_final: 0.7586 (mm-30) REVERT: I 68 LYS cc_start: 0.8127 (mtmm) cc_final: 0.7907 (ptmt) REVERT: I 103 CYS cc_start: 0.8065 (t) cc_final: 0.7838 (t) REVERT: I 110 LEU cc_start: 0.8401 (mm) cc_final: 0.8196 (mm) REVERT: I 116 LYS cc_start: 0.6616 (ptpt) cc_final: 0.6381 (ptpt) REVERT: I 126 ARG cc_start: 0.7494 (mtp85) cc_final: 0.7007 (ttt180) REVERT: I 177 LYS cc_start: 0.7390 (tttm) cc_final: 0.7058 (tttm) REVERT: I 181 LEU cc_start: 0.6918 (mt) cc_final: 0.6673 (mt) REVERT: I 187 GLU cc_start: 0.8328 (mt-10) cc_final: 0.7874 (mm-30) REVERT: I 199 VAL cc_start: 0.7093 (t) cc_final: 0.6752 (p) REVERT: I 239 LYS cc_start: 0.7461 (ptpp) cc_final: 0.7193 (ptpp) REVERT: I 240 LYS cc_start: 0.7204 (ttpp) cc_final: 0.6876 (ttpp) REVERT: I 250 HIS cc_start: 0.7758 (t70) cc_final: 0.7169 (t70) REVERT: I 252 LEU cc_start: 0.8902 (mt) cc_final: 0.8556 (mm) REVERT: I 268 MET cc_start: 0.8155 (mmp) cc_final: 0.7953 (mmp) REVERT: I 269 MET cc_start: 0.7150 (mmp) cc_final: 0.6792 (mmp) REVERT: I 279 GLU cc_start: 0.7528 (pt0) cc_final: 0.7269 (tt0) REVERT: I 288 VAL cc_start: 0.8032 (t) cc_final: 0.7811 (p) REVERT: I 289 ASN cc_start: 0.8217 (m-40) cc_final: 0.7799 (m-40) REVERT: I 292 VAL cc_start: 0.8354 (t) cc_final: 0.8116 (p) REVERT: I 294 LYS cc_start: 0.8564 (ttmm) cc_final: 0.8345 (mtpp) REVERT: I 311 ASP cc_start: 0.6441 (t0) cc_final: 0.5010 (t0) REVERT: I 312 GLU cc_start: 0.7171 (mp0) cc_final: 0.6900 (mp0) REVERT: I 325 ASN cc_start: 0.8190 (m-40) cc_final: 0.7893 (m-40) REVERT: I 326 LYS cc_start: 0.7817 (tptp) cc_final: 0.7531 (tptp) REVERT: I 344 MET cc_start: 0.5664 (mmm) cc_final: 0.5208 (mmm) REVERT: I 357 HIS cc_start: 0.6822 (m90) cc_final: 0.6503 (m90) REVERT: I 370 VAL cc_start: 0.8377 (t) cc_final: 0.8054 (p) REVERT: I 391 GLU cc_start: 0.7987 (tt0) cc_final: 0.7236 (tm-30) REVERT: I 396 GLU cc_start: 0.8100 (tp30) cc_final: 0.7651 (tp30) REVERT: I 406 MET cc_start: 0.8306 (ttp) cc_final: 0.7885 (ppp) REVERT: I 418 LEU cc_start: 0.7733 (tp) cc_final: 0.7498 (tp) REVERT: I 425 LEU cc_start: 0.8449 (mp) cc_final: 0.7832 (tp) REVERT: I 440 ASN cc_start: 0.8512 (m110) cc_final: 0.8312 (m110) REVERT: I 451 ARG cc_start: 0.7462 (mtp85) cc_final: 0.7105 (ptm160) REVERT: J 20 ILE cc_start: 0.7121 (mm) cc_final: 0.6745 (mm) REVERT: J 44 MET cc_start: 0.6986 (mtp) cc_final: 0.6607 (mtp) REVERT: J 47 GLN cc_start: 0.7515 (mm-40) cc_final: 0.6956 (mm-40) REVERT: J 59 LYS cc_start: 0.8378 (tppp) cc_final: 0.7709 (tppt) REVERT: J 63 ASN cc_start: 0.7633 (m-40) cc_final: 0.7393 (m110) REVERT: J 98 PHE cc_start: 0.7360 (t80) cc_final: 0.6785 (t80) REVERT: J 118 THR cc_start: 0.8639 (m) cc_final: 0.8331 (p) REVERT: J 122 ARG cc_start: 0.7919 (ttm-80) cc_final: 0.7617 (ttm-80) REVERT: J 123 LYS cc_start: 0.8246 (mmmt) cc_final: 0.7765 (mmmt) REVERT: J 125 ILE cc_start: 0.7912 (mm) cc_final: 0.6998 (tp) REVERT: J 129 ILE cc_start: 0.7611 (mt) cc_final: 0.7047 (pt) REVERT: J 139 GLU cc_start: 0.7704 (tt0) cc_final: 0.7205 (tt0) REVERT: J 144 GLN cc_start: 0.7927 (tt0) cc_final: 0.7535 (tt0) REVERT: J 145 ILE cc_start: 0.8054 (mp) cc_final: 0.7833 (mp) REVERT: J 157 LYS cc_start: 0.6514 (mttm) cc_final: 0.6139 (mttm) REVERT: J 175 MET cc_start: 0.8285 (mmp) cc_final: 0.7685 (mmm) REVERT: J 241 LEU cc_start: 0.8516 (mt) cc_final: 0.8118 (mt) REVERT: J 242 HIS cc_start: 0.7494 (t-90) cc_final: 0.6893 (t-90) REVERT: J 243 GLU cc_start: 0.7406 (mt-10) cc_final: 0.6810 (mt-10) REVERT: J 252 GLN cc_start: 0.7724 (tp40) cc_final: 0.7270 (tp40) REVERT: J 258 PHE cc_start: 0.7309 (m-80) cc_final: 0.6991 (m-80) REVERT: J 261 ASP cc_start: 0.7354 (p0) cc_final: 0.7098 (p0) REVERT: J 266 ARG cc_start: 0.6995 (mtm-85) cc_final: 0.6482 (mtm-85) REVERT: J 271 ASP cc_start: 0.7664 (m-30) cc_final: 0.7281 (m-30) REVERT: J 276 LYS cc_start: 0.8041 (mptt) cc_final: 0.7738 (tptt) REVERT: J 294 PHE cc_start: 0.6657 (t80) cc_final: 0.6238 (t80) REVERT: J 299 HIS cc_start: 0.7206 (p90) cc_final: 0.6798 (p90) REVERT: J 300 MET cc_start: 0.6993 (mmm) cc_final: 0.6594 (tpp) REVERT: J 306 PHE cc_start: 0.7862 (m-80) cc_final: 0.7641 (m-80) REVERT: J 309 ILE cc_start: 0.8609 (mt) cc_final: 0.8378 (mm) REVERT: J 311 ARG cc_start: 0.7737 (tpt-90) cc_final: 0.6527 (tpt-90) REVERT: J 313 LEU cc_start: 0.8413 (mt) cc_final: 0.8190 (mt) REVERT: J 314 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7050 (mp0) REVERT: J 337 TYR cc_start: 0.7990 (p90) cc_final: 0.7700 (p90) REVERT: J 338 LYS cc_start: 0.8422 (ttmt) cc_final: 0.8145 (tttt) REVERT: J 358 SER cc_start: 0.7892 (t) cc_final: 0.7234 (m) REVERT: J 361 GLU cc_start: 0.7770 (pt0) cc_final: 0.7549 (pt0) REVERT: J 365 LYS cc_start: 0.8455 (pttp) cc_final: 0.8231 (ttpp) REVERT: J 374 GLU cc_start: 0.7590 (tp30) cc_final: 0.6834 (tp30) REVERT: J 378 GLU cc_start: 0.7030 (mp0) cc_final: 0.6694 (mp0) REVERT: J 389 LYS cc_start: 0.7788 (ptmm) cc_final: 0.7436 (tptt) REVERT: J 390 THR cc_start: 0.8588 (m) cc_final: 0.8178 (p) REVERT: J 393 GLU cc_start: 0.7725 (mt-10) cc_final: 0.7316 (mt-10) REVERT: J 402 LEU cc_start: 0.8035 (mt) cc_final: 0.7624 (mt) REVERT: J 403 ILE cc_start: 0.8097 (mt) cc_final: 0.7766 (mm) REVERT: J 422 ASP cc_start: 0.7429 (m-30) cc_final: 0.7150 (t0) REVERT: J 430 PHE cc_start: 0.7056 (m-80) cc_final: 0.6683 (m-80) REVERT: J 431 LEU cc_start: 0.7906 (mp) cc_final: 0.7614 (mp) REVERT: J 437 VAL cc_start: 0.8360 (t) cc_final: 0.8150 (t) REVERT: J 438 LYS cc_start: 0.8278 (mmtt) cc_final: 0.7875 (mmtt) REVERT: J 440 VAL cc_start: 0.7864 (t) cc_final: 0.7420 (m) REVERT: J 442 GLU cc_start: 0.7928 (pt0) cc_final: 0.7709 (mp0) REVERT: J 450 ASP cc_start: 0.7944 (t70) cc_final: 0.7178 (t0) REVERT: J 451 GLN cc_start: 0.7894 (mm-40) cc_final: 0.7646 (mm-40) REVERT: K 96 LYS cc_start: 0.8296 (tppp) cc_final: 0.7998 (tppp) REVERT: K 119 GLU cc_start: 0.8221 (tt0) cc_final: 0.7967 (tt0) REVERT: K 182 LYS cc_start: 0.8794 (pttp) cc_final: 0.8459 (pptt) REVERT: K 467 TYR cc_start: 0.7568 (m-80) cc_final: 0.6649 (m-80) REVERT: K 471 LYS cc_start: 0.8609 (pttp) cc_final: 0.8132 (tmmt) REVERT: K 513 LYS cc_start: 0.9200 (tmtt) cc_final: 0.8904 (tmtt) REVERT: K 609 PHE cc_start: 0.7556 (t80) cc_final: 0.7130 (t80) REVERT: K 618 MET cc_start: 0.7693 (ptp) cc_final: 0.7309 (tmm) REVERT: Q 34 LEU cc_start: 0.8808 (tp) cc_final: 0.8238 (tp) REVERT: Q 62 GLU cc_start: 0.8358 (tp30) cc_final: 0.7400 (tp30) REVERT: Q 66 LEU cc_start: 0.8365 (mt) cc_final: 0.8060 (mt) REVERT: Q 76 LYS cc_start: 0.7776 (mttt) cc_final: 0.7531 (mttt) REVERT: Q 85 GLN cc_start: 0.7546 (tm-30) cc_final: 0.7258 (tm-30) REVERT: Q 94 LEU cc_start: 0.8388 (mm) cc_final: 0.8128 (mp) REVERT: Q 95 ASN cc_start: 0.8104 (t0) cc_final: 0.7847 (t0) REVERT: Q 101 VAL cc_start: 0.8598 (t) cc_final: 0.8032 (t) REVERT: Q 105 GLN cc_start: 0.7822 (mp10) cc_final: 0.7105 (mp10) REVERT: Q 115 ASN cc_start: 0.8003 (m-40) cc_final: 0.7580 (m-40) REVERT: R 57 ILE cc_start: 0.8546 (tt) cc_final: 0.7981 (pt) REVERT: R 62 MET cc_start: 0.8753 (mmp) cc_final: 0.8382 (mmp) REVERT: R 68 PHE cc_start: 0.8426 (t80) cc_final: 0.8031 (t80) REVERT: R 73 PHE cc_start: 0.8972 (t80) cc_final: 0.8583 (t80) REVERT: R 109 LEU cc_start: 0.8868 (tp) cc_final: 0.8486 (tp) REVERT: R 112 HIS cc_start: 0.7883 (m90) cc_final: 0.7363 (m90) REVERT: R 119 ARG cc_start: 0.8798 (mtt-85) cc_final: 0.8197 (mtt-85) REVERT: S 26 PHE cc_start: 0.8319 (m-10) cc_final: 0.7826 (m-10) REVERT: S 64 LEU cc_start: 0.9287 (mt) cc_final: 0.9085 (mt) REVERT: S 74 ASN cc_start: 0.8497 (t0) cc_final: 0.8257 (t0) REVERT: S 84 LEU cc_start: 0.8361 (tt) cc_final: 0.8005 (tt) REVERT: S 86 LEU cc_start: 0.8875 (mm) cc_final: 0.8499 (mm) REVERT: S 88 ILE cc_start: 0.8337 (mp) cc_final: 0.8117 (mp) REVERT: S 105 GLN cc_start: 0.6719 (mp10) cc_final: 0.6144 (mp10) REVERT: S 109 LEU cc_start: 0.8561 (mm) cc_final: 0.8299 (mm) REVERT: T 46 LYS cc_start: 0.9084 (mttt) cc_final: 0.8605 (mttt) REVERT: T 60 LYS cc_start: 0.8142 (tptp) cc_final: 0.7484 (tptp) REVERT: T 62 MET cc_start: 0.8411 (mmt) cc_final: 0.7887 (mmt) REVERT: T 66 ASN cc_start: 0.7849 (t0) cc_final: 0.7124 (t0) REVERT: T 70 ASN cc_start: 0.7970 (m110) cc_final: 0.7075 (m-40) REVERT: T 74 GLU cc_start: 0.8525 (mt-10) cc_final: 0.8221 (mt-10) REVERT: T 78 THR cc_start: 0.8789 (p) cc_final: 0.8425 (p) REVERT: T 82 LYS cc_start: 0.8791 (mttp) cc_final: 0.8380 (mttp) REVERT: T 86 TYR cc_start: 0.8357 (m-80) cc_final: 0.8050 (m-80) REVERT: T 89 LYS cc_start: 0.7647 (mmmt) cc_final: 0.7224 (mmmt) REVERT: T 96 GLU cc_start: 0.7901 (mm-30) cc_final: 0.7598 (mm-30) REVERT: T 98 GLN cc_start: 0.8209 (tt0) cc_final: 0.7471 (tp40) REVERT: T 102 ARG cc_start: 0.8433 (mmt180) cc_final: 0.7998 (mmt180) REVERT: T 108 GLU cc_start: 0.7499 (pp20) cc_final: 0.7073 (pp20) REVERT: T 111 LYS cc_start: 0.8550 (ttpt) cc_final: 0.8208 (ttpt) REVERT: T 123 LYS cc_start: 0.8177 (ttpp) cc_final: 0.7876 (ttpp) REVERT: U 45 THR cc_start: 0.8105 (p) cc_final: 0.7671 (p) REVERT: U 70 LEU cc_start: 0.8376 (mp) cc_final: 0.8024 (mm) REVERT: U 82 LEU cc_start: 0.8240 (mt) cc_final: 0.7799 (mt) REVERT: U 93 GLN cc_start: 0.8229 (tt0) cc_final: 0.7731 (tm-30) REVERT: U 103 LEU cc_start: 0.8558 (tp) cc_final: 0.8353 (tp) REVERT: U 117 VAL cc_start: 0.8211 (m) cc_final: 0.7958 (p) REVERT: U 120 MET cc_start: 0.6438 (mtt) cc_final: 0.6191 (mtt) REVERT: U 126 LEU cc_start: 0.8505 (tp) cc_final: 0.8269 (tp) REVERT: U 129 ARG cc_start: 0.7956 (ttt90) cc_final: 0.7307 (ttt90) REVERT: V 27 GLN cc_start: 0.8017 (tp-100) cc_final: 0.7341 (tp-100) REVERT: V 34 ILE cc_start: 0.7882 (mt) cc_final: 0.7653 (pt) REVERT: V 52 GLU cc_start: 0.7424 (mp0) cc_final: 0.7132 (mp0) REVERT: V 55 ARG cc_start: 0.8116 (mtt180) cc_final: 0.7874 (mtt180) REVERT: V 59 LYS cc_start: 0.8612 (tptm) cc_final: 0.7889 (tttp) REVERT: V 63 GLU cc_start: 0.8531 (mt-10) cc_final: 0.7848 (mt-10) REVERT: V 64 ASN cc_start: 0.8157 (m-40) cc_final: 0.7791 (m-40) REVERT: V 66 ILE cc_start: 0.8585 (mt) cc_final: 0.8186 (tt) REVERT: V 74 GLU cc_start: 0.8556 (mt-10) cc_final: 0.8273 (mt-10) REVERT: V 84 MET cc_start: 0.7722 (mmp) cc_final: 0.7430 (mmp) REVERT: V 96 THR cc_start: 0.7656 (m) cc_final: 0.7165 (p) REVERT: V 98 TYR cc_start: 0.7768 (m-10) cc_final: 0.7369 (m-80) REVERT: W 52 ARG cc_start: 0.8006 (mpt180) cc_final: 0.7594 (mpt180) REVERT: W 56 LYS cc_start: 0.7791 (mttt) cc_final: 0.7515 (mttt) REVERT: W 61 LEU cc_start: 0.7707 (tt) cc_final: 0.7478 (mm) REVERT: W 68 GLN cc_start: 0.8653 (tt0) cc_final: 0.6922 (tt0) REVERT: W 69 ARG cc_start: 0.8460 (mtm180) cc_final: 0.7894 (mtm180) REVERT: W 72 ARG cc_start: 0.8465 (mtt-85) cc_final: 0.7857 (mtm-85) REVERT: W 74 ILE cc_start: 0.8871 (mt) cc_final: 0.8400 (mt) REVERT: W 78 PHE cc_start: 0.7295 (m-80) cc_final: 0.6647 (m-80) REVERT: W 97 GLU cc_start: 0.8479 (mt-10) cc_final: 0.7123 (mt-10) REVERT: W 115 LYS cc_start: 0.8677 (mptt) cc_final: 0.8413 (mptt) REVERT: W 126 LEU cc_start: 0.9129 (tp) cc_final: 0.8858 (tp) REVERT: W 128 ARG cc_start: 0.8536 (ttt90) cc_final: 0.7623 (ttp80) REVERT: X 39 ARG cc_start: 0.8362 (mmt180) cc_final: 0.7971 (tpp-160) REVERT: X 52 GLU cc_start: 0.7929 (tm-30) cc_final: 0.7452 (tm-30) REVERT: X 53 GLU cc_start: 0.8082 (tp30) cc_final: 0.7161 (tp30) REVERT: X 55 ARG cc_start: 0.8423 (mtt90) cc_final: 0.8058 (mtt180) REVERT: X 59 LYS cc_start: 0.8918 (pttt) cc_final: 0.8269 (pttt) REVERT: X 64 ASN cc_start: 0.8843 (m-40) cc_final: 0.8501 (m110) REVERT: X 67 ARG cc_start: 0.8469 (ttp-110) cc_final: 0.8215 (ttp-110) REVERT: X 75 HIS cc_start: 0.8373 (t70) cc_final: 0.8129 (t70) REVERT: X 91 LYS cc_start: 0.9037 (tmtt) cc_final: 0.8520 (tmtt) REVERT: X 92 ARG cc_start: 0.8537 (tpt90) cc_final: 0.8245 (mmm160) REVERT: X 93 GLN cc_start: 0.8378 (tp-100) cc_final: 0.8001 (tp-100) outliers start: 2 outliers final: 0 residues processed: 1787 average time/residue: 0.6844 time to fit residues: 1938.3427 Evaluate side-chains 1701 residues out of total 4663 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1701 time to evaluate : 4.878 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 562 random chunks: chunk 182 optimal weight: 0.0980 chunk 489 optimal weight: 0.6980 chunk 107 optimal weight: 9.9990 chunk 318 optimal weight: 5.9990 chunk 134 optimal weight: 4.9990 chunk 543 optimal weight: 10.0000 chunk 451 optimal weight: 0.6980 chunk 251 optimal weight: 5.9990 chunk 45 optimal weight: 0.8980 chunk 179 optimal weight: 0.9980 chunk 285 optimal weight: 1.9990 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 782 GLN A1044 ASN ** A1058 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1356 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 247 ASN D 106 ASN D 109 ASN E 29 HIS E 51 GLN ** E 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 242 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 451 GLN ** G 238 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 250 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 256 ASN ** G 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 299 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 455 GLN I 325 ASN ** I 440 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 23 HIS ** K 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 165 HIS S 83 HIS ** U 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 108 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6803 moved from start: 0.3604 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 51389 Z= 0.196 Angle : 0.632 8.424 70958 Z= 0.340 Chirality : 0.043 0.330 8159 Planarity : 0.004 0.140 7761 Dihedral : 23.242 179.875 9801 Min Nonbonded Distance : 1.876 Molprobity Statistics. All-atom Clashscore : 11.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.68 % Favored : 97.32 % Rotamer: Outliers : 0.04 % Allowed : 1.39 % Favored : 98.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.56 (0.11), residues: 5263 helix: 1.17 (0.10), residues: 2581 sheet: 0.23 (0.19), residues: 715 loop : -0.55 (0.14), residues: 1967 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.002 TRP A 837 HIS 0.009 0.001 HIS S 83 PHE 0.019 0.001 PHE V 100 TYR 0.031 0.002 TYR R 86 ARG 0.012 0.001 ARG K 170 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1765 residues out of total 4663 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1763 time to evaluate : 5.098 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: A 702 GLN cc_start: 0.8396 (mt0) cc_final: 0.8008 (tm-30) REVERT: A 713 ASN cc_start: 0.8749 (m-40) cc_final: 0.8539 (m-40) REVERT: A 735 LEU cc_start: 0.9109 (mt) cc_final: 0.8571 (pp) REVERT: A 737 TYR cc_start: 0.8463 (t80) cc_final: 0.7986 (t80) REVERT: A 744 ASN cc_start: 0.8455 (t0) cc_final: 0.8242 (t0) REVERT: A 745 TRP cc_start: 0.7721 (m-10) cc_final: 0.7384 (m-10) REVERT: A 748 HIS cc_start: 0.8187 (m-70) cc_final: 0.6869 (m-70) REVERT: A 760 TRP cc_start: 0.8205 (m100) cc_final: 0.7834 (m100) REVERT: A 761 GLU cc_start: 0.8507 (tm-30) cc_final: 0.8166 (tm-30) REVERT: A 784 LYS cc_start: 0.8692 (pttp) cc_final: 0.8208 (ptpp) REVERT: A 787 ARG cc_start: 0.7754 (mmm160) cc_final: 0.7134 (tpt170) REVERT: A 808 GLN cc_start: 0.8388 (tp-100) cc_final: 0.7842 (tm-30) REVERT: A 809 ASP cc_start: 0.7585 (t0) cc_final: 0.7201 (t0) REVERT: A 825 GLU cc_start: 0.8961 (mm-30) cc_final: 0.8402 (mm-30) REVERT: A 828 ASN cc_start: 0.8788 (m110) cc_final: 0.8451 (p0) REVERT: A 837 TRP cc_start: 0.7905 (t60) cc_final: 0.7684 (t60) REVERT: A 840 LEU cc_start: 0.8957 (mm) cc_final: 0.8636 (mt) REVERT: A 863 LEU cc_start: 0.8792 (mp) cc_final: 0.8517 (mp) REVERT: A 866 LEU cc_start: 0.9040 (mt) cc_final: 0.8583 (pp) REVERT: A 941 MET cc_start: 0.4855 (tpt) cc_final: 0.4082 (tpt) REVERT: A 947 HIS cc_start: 0.7251 (m90) cc_final: 0.6859 (m90) REVERT: A 955 LYS cc_start: 0.8436 (tppt) cc_final: 0.8055 (tptp) REVERT: A 961 TYR cc_start: 0.8063 (t80) cc_final: 0.6780 (t80) REVERT: A 965 MET cc_start: 0.8096 (ptp) cc_final: 0.7338 (ptp) REVERT: A 985 CYS cc_start: 0.9073 (m) cc_final: 0.8461 (p) REVERT: A 995 HIS cc_start: 0.7672 (t70) cc_final: 0.7278 (t-90) REVERT: A 1000 GLU cc_start: 0.8286 (tt0) cc_final: 0.7639 (tm-30) REVERT: A 1002 ARG cc_start: 0.8174 (tpt90) cc_final: 0.7902 (tpt90) REVERT: A 1011 GLU cc_start: 0.7963 (mt-10) cc_final: 0.7564 (mt-10) REVERT: A 1017 ASP cc_start: 0.7557 (m-30) cc_final: 0.7218 (m-30) REVERT: A 1023 ARG cc_start: 0.8017 (ttp-110) cc_final: 0.7743 (tmm-80) REVERT: A 1027 LYS cc_start: 0.8708 (ttmm) cc_final: 0.8443 (pttt) REVERT: A 1029 PHE cc_start: 0.7463 (m-80) cc_final: 0.6745 (m-80) REVERT: A 1051 ASP cc_start: 0.6509 (m-30) cc_final: 0.6206 (m-30) REVERT: A 1052 LYS cc_start: 0.7872 (mtmt) cc_final: 0.7406 (mttp) REVERT: A 1069 LYS cc_start: 0.8555 (tmtt) cc_final: 0.8064 (tptt) REVERT: A 1073 GLU cc_start: 0.8618 (tt0) cc_final: 0.7817 (tt0) REVERT: A 1098 GLN cc_start: 0.6467 (mm-40) cc_final: 0.6133 (mm-40) REVERT: A 1106 TYR cc_start: 0.8174 (t80) cc_final: 0.7769 (t80) REVERT: A 1113 GLU cc_start: 0.8636 (tm-30) cc_final: 0.8299 (tm-30) REVERT: A 1127 LYS cc_start: 0.8286 (tmtt) cc_final: 0.7619 (ttpp) REVERT: A 1131 ASP cc_start: 0.7345 (t0) cc_final: 0.6557 (t0) REVERT: A 1163 ILE cc_start: 0.8188 (mt) cc_final: 0.7919 (mp) REVERT: A 1164 LYS cc_start: 0.7700 (mtpt) cc_final: 0.6611 (mtpt) REVERT: A 1169 ARG cc_start: 0.7866 (mtt-85) cc_final: 0.6985 (ttm110) REVERT: A 1186 SER cc_start: 0.8123 (m) cc_final: 0.7669 (p) REVERT: A 1194 LYS cc_start: 0.8540 (mttm) cc_final: 0.7990 (mtpp) REVERT: A 1195 LEU cc_start: 0.8429 (tp) cc_final: 0.8206 (mt) REVERT: A 1202 ASP cc_start: 0.6751 (p0) cc_final: 0.5838 (t0) REVERT: A 1214 MET cc_start: 0.8500 (mtt) cc_final: 0.8143 (tpp) REVERT: A 1215 GLN cc_start: 0.7857 (tm-30) cc_final: 0.7453 (tm-30) REVERT: A 1226 GLN cc_start: 0.7201 (tt0) cc_final: 0.6967 (tt0) REVERT: A 1228 GLN cc_start: 0.8284 (mt0) cc_final: 0.7624 (mt0) REVERT: A 1247 LYS cc_start: 0.8794 (mtmt) cc_final: 0.8366 (mmtt) REVERT: A 1254 LEU cc_start: 0.9067 (mt) cc_final: 0.8572 (pp) REVERT: A 1269 THR cc_start: 0.7949 (t) cc_final: 0.7646 (m) REVERT: A 1271 MET cc_start: 0.7857 (tpt) cc_final: 0.7638 (tpp) REVERT: A 1273 LYS cc_start: 0.8770 (mmtm) cc_final: 0.8316 (mmtm) REVERT: A 1282 LEU cc_start: 0.8472 (mt) cc_final: 0.8199 (tp) REVERT: A 1290 MET cc_start: 0.6093 (tmm) cc_final: 0.5863 (tmm) REVERT: A 1297 LYS cc_start: 0.9098 (mptt) cc_final: 0.8855 (mmtm) REVERT: A 1339 TYR cc_start: 0.7662 (t80) cc_final: 0.6427 (t80) REVERT: A 1347 MET cc_start: 0.8467 (tpp) cc_final: 0.7131 (tpp) REVERT: A 1349 LYS cc_start: 0.8697 (tttt) cc_final: 0.8094 (tmmt) REVERT: A 1350 GLN cc_start: 0.9020 (mt0) cc_final: 0.8061 (mt0) REVERT: A 1351 CYS cc_start: 0.9195 (m) cc_final: 0.8379 (m) REVERT: A 1352 GLN cc_start: 0.8321 (tm-30) cc_final: 0.8065 (tm-30) REVERT: A 1367 TYR cc_start: 0.6689 (m-80) cc_final: 0.6242 (m-80) REVERT: B 204 MET cc_start: 0.7533 (tmm) cc_final: 0.7198 (tmm) REVERT: B 306 ARG cc_start: 0.7580 (mtp85) cc_final: 0.7321 (mtp85) REVERT: B 721 ASP cc_start: 0.6686 (p0) cc_final: 0.6329 (p0) REVERT: B 732 GLU cc_start: 0.8373 (mp0) cc_final: 0.7841 (mp0) REVERT: C 34 LYS cc_start: 0.6306 (tptp) cc_final: 0.4884 (mttp) REVERT: C 47 LYS cc_start: 0.8806 (tppp) cc_final: 0.8498 (tppp) REVERT: C 106 MET cc_start: 0.6922 (mmm) cc_final: 0.6634 (mmm) REVERT: C 114 HIS cc_start: 0.8795 (m90) cc_final: 0.8563 (m-70) REVERT: C 148 ARG cc_start: 0.7847 (ptm-80) cc_final: 0.7392 (ptm-80) REVERT: C 185 HIS cc_start: 0.7428 (m-70) cc_final: 0.7162 (m-70) REVERT: C 186 ASP cc_start: 0.6865 (m-30) cc_final: 0.6623 (m-30) REVERT: C 238 MET cc_start: 0.6089 (mtp) cc_final: 0.5612 (mtp) REVERT: C 241 GLU cc_start: 0.7064 (mm-30) cc_final: 0.6762 (mp0) REVERT: C 269 LYS cc_start: 0.8551 (tppt) cc_final: 0.7995 (tppt) REVERT: C 278 ASP cc_start: 0.7558 (t70) cc_final: 0.7207 (t0) REVERT: C 311 PHE cc_start: 0.7301 (p90) cc_final: 0.6940 (p90) REVERT: C 317 PHE cc_start: 0.8006 (m-80) cc_final: 0.7550 (m-80) REVERT: C 336 GLU cc_start: 0.7438 (tp30) cc_final: 0.7224 (tp30) REVERT: C 365 PHE cc_start: 0.7842 (t80) cc_final: 0.7139 (t80) REVERT: C 368 ARG cc_start: 0.8578 (mmm160) cc_final: 0.7766 (mmm160) REVERT: C 372 GLU cc_start: 0.8766 (mm-30) cc_final: 0.7041 (mm-30) REVERT: C 375 ARG cc_start: 0.8154 (ttm110) cc_final: 0.6611 (mtm-85) REVERT: C 385 VAL cc_start: 0.8717 (t) cc_final: 0.8402 (m) REVERT: C 387 VAL cc_start: 0.7057 (t) cc_final: 0.6815 (m) REVERT: C 397 TRP cc_start: 0.7324 (t60) cc_final: 0.6720 (t60) REVERT: C 405 LYS cc_start: 0.8358 (ptpt) cc_final: 0.7778 (mttp) REVERT: C 407 ASP cc_start: 0.7709 (t0) cc_final: 0.7385 (t0) REVERT: C 411 LYS cc_start: 0.8475 (tmmt) cc_final: 0.8161 (ptmm) REVERT: C 421 GLU cc_start: 0.7107 (mt-10) cc_final: 0.6859 (mt-10) REVERT: D 1 MET cc_start: 0.4702 (tpp) cc_final: 0.4363 (tpp) REVERT: D 18 TYR cc_start: 0.4678 (t80) cc_final: 0.4192 (t80) REVERT: D 52 SER cc_start: 0.7697 (t) cc_final: 0.7238 (m) REVERT: D 97 GLN cc_start: 0.8381 (tm-30) cc_final: 0.8127 (tm-30) REVERT: D 101 ARG cc_start: 0.8164 (ttt-90) cc_final: 0.7714 (ttt-90) REVERT: D 103 MET cc_start: 0.7524 (ttm) cc_final: 0.7113 (tpt) REVERT: D 206 ARG cc_start: 0.7627 (ptm160) cc_final: 0.7181 (ptm-80) REVERT: D 207 ASN cc_start: 0.8249 (t0) cc_final: 0.6817 (p0) REVERT: D 211 PHE cc_start: 0.8475 (m-10) cc_final: 0.7990 (m-10) REVERT: D 220 MET cc_start: 0.7970 (pmm) cc_final: 0.7397 (pmm) REVERT: D 261 ASN cc_start: 0.6470 (m-40) cc_final: 0.6263 (m-40) REVERT: D 270 LYS cc_start: 0.7912 (pttp) cc_final: 0.7699 (pttm) REVERT: E 23 ARG cc_start: 0.6819 (ttp80) cc_final: 0.5854 (tmm160) REVERT: E 31 LYS cc_start: 0.8737 (mmtm) cc_final: 0.8292 (mmtm) REVERT: E 58 CYS cc_start: 0.8216 (m) cc_final: 0.7737 (m) REVERT: E 69 LYS cc_start: 0.7599 (mtpp) cc_final: 0.7376 (mtmm) REVERT: E 70 MET cc_start: 0.7178 (mmm) cc_final: 0.6829 (mmm) REVERT: E 114 GLU cc_start: 0.6403 (mt-10) cc_final: 0.5320 (mt-10) REVERT: E 122 MET cc_start: 0.6158 (tpt) cc_final: 0.5796 (tpt) REVERT: E 123 GLU cc_start: 0.6351 (tt0) cc_final: 0.5903 (tt0) REVERT: E 127 ARG cc_start: 0.7406 (ttm110) cc_final: 0.6785 (ptp-170) REVERT: E 136 THR cc_start: 0.7821 (t) cc_final: 0.7496 (t) REVERT: E 140 TYR cc_start: 0.7247 (m-10) cc_final: 0.6873 (m-80) REVERT: E 147 LEU cc_start: 0.8230 (mt) cc_final: 0.7776 (mt) REVERT: E 171 LYS cc_start: 0.7322 (pttp) cc_final: 0.7073 (ttpp) REVERT: E 187 GLU cc_start: 0.8660 (tt0) cc_final: 0.7908 (tt0) REVERT: E 188 SER cc_start: 0.8455 (m) cc_final: 0.8207 (p) REVERT: E 189 ILE cc_start: 0.8552 (mt) cc_final: 0.8282 (mm) REVERT: E 195 SER cc_start: 0.6799 (m) cc_final: 0.6472 (p) REVERT: E 210 LYS cc_start: 0.7834 (tptt) cc_final: 0.7256 (tmtt) REVERT: E 239 LYS cc_start: 0.7469 (mttp) cc_final: 0.6990 (mmtm) REVERT: E 241 LYS cc_start: 0.7821 (ttmt) cc_final: 0.7395 (ttmt) REVERT: E 256 ASN cc_start: 0.8112 (p0) cc_final: 0.7901 (p0) REVERT: E 269 MET cc_start: 0.8307 (mtm) cc_final: 0.7855 (ttm) REVERT: E 276 LYS cc_start: 0.7848 (mmmt) cc_final: 0.7209 (tptt) REVERT: E 283 LYS cc_start: 0.8848 (mtmt) cc_final: 0.8350 (mtmt) REVERT: E 286 GLN cc_start: 0.7974 (tm-30) cc_final: 0.7574 (tm-30) REVERT: E 287 GLU cc_start: 0.8227 (mm-30) cc_final: 0.7848 (mm-30) REVERT: E 294 LYS cc_start: 0.8409 (mttm) cc_final: 0.8162 (mttm) REVERT: E 315 MET cc_start: 0.4911 (tpp) cc_final: 0.4241 (mmt) REVERT: E 317 ASP cc_start: 0.7604 (t0) cc_final: 0.7113 (t70) REVERT: E 332 ILE cc_start: 0.8218 (tp) cc_final: 0.7691 (mp) REVERT: E 335 VAL cc_start: 0.6897 (m) cc_final: 0.6557 (p) REVERT: E 348 ARG cc_start: 0.6368 (mtp180) cc_final: 0.5885 (mtp85) REVERT: E 364 ILE cc_start: 0.7875 (tp) cc_final: 0.7592 (tp) REVERT: E 369 ILE cc_start: 0.8348 (mt) cc_final: 0.8040 (tp) REVERT: E 380 ILE cc_start: 0.8653 (mt) cc_final: 0.8313 (pt) REVERT: E 381 ARG cc_start: 0.8283 (mtp-110) cc_final: 0.7948 (mmm160) REVERT: E 394 GLN cc_start: 0.7482 (mt0) cc_final: 0.7079 (mt0) REVERT: E 397 SER cc_start: 0.8597 (m) cc_final: 0.8159 (m) REVERT: E 401 ASP cc_start: 0.8583 (m-30) cc_final: 0.7888 (m-30) REVERT: E 414 TYR cc_start: 0.7774 (t80) cc_final: 0.6984 (t80) REVERT: E 418 LEU cc_start: 0.7848 (mm) cc_final: 0.7573 (mm) REVERT: E 419 LEU cc_start: 0.8811 (mt) cc_final: 0.8543 (mt) REVERT: E 422 CYS cc_start: 0.8125 (m) cc_final: 0.7838 (m) REVERT: E 443 LYS cc_start: 0.8331 (tttt) cc_final: 0.8026 (tptm) REVERT: F 29 LEU cc_start: 0.7082 (mt) cc_final: 0.6492 (mt) REVERT: F 44 MET cc_start: 0.7273 (mtp) cc_final: 0.6471 (mtp) REVERT: F 51 ARG cc_start: 0.8456 (mtm180) cc_final: 0.7792 (ptp-110) REVERT: F 52 ARG cc_start: 0.8780 (ttt90) cc_final: 0.8217 (tpp80) REVERT: F 60 MET cc_start: 0.7488 (ttm) cc_final: 0.7269 (mtm) REVERT: F 86 MET cc_start: 0.7233 (mmp) cc_final: 0.6327 (mmp) REVERT: F 90 GLN cc_start: 0.8145 (mm-40) cc_final: 0.7574 (mm110) REVERT: F 94 LYS cc_start: 0.8588 (mmtt) cc_final: 0.8144 (mmtt) REVERT: F 108 SER cc_start: 0.8208 (m) cc_final: 0.7910 (t) REVERT: F 113 LYS cc_start: 0.8505 (mtmt) cc_final: 0.8097 (mtmt) REVERT: F 122 ARG cc_start: 0.7525 (mmm-85) cc_final: 0.7106 (mmm-85) REVERT: F 129 ILE cc_start: 0.8174 (mt) cc_final: 0.7797 (mm) REVERT: F 132 GLU cc_start: 0.7747 (tp30) cc_final: 0.7101 (tp30) REVERT: F 134 GLU cc_start: 0.7058 (mp0) cc_final: 0.6420 (mp0) REVERT: F 135 LEU cc_start: 0.8093 (tp) cc_final: 0.7467 (mm) REVERT: F 139 GLU cc_start: 0.7088 (tp30) cc_final: 0.6684 (tp30) REVERT: F 142 GLU cc_start: 0.6409 (tm-30) cc_final: 0.5940 (tm-30) REVERT: F 157 LYS cc_start: 0.7379 (ptpt) cc_final: 0.6871 (ptpp) REVERT: F 161 LYS cc_start: 0.7787 (ptmm) cc_final: 0.7570 (ptmm) REVERT: F 170 GLU cc_start: 0.6667 (mt-10) cc_final: 0.6070 (mt-10) REVERT: F 171 LEU cc_start: 0.7954 (mt) cc_final: 0.7378 (tp) REVERT: F 215 MET cc_start: 0.3788 (ttt) cc_final: 0.3520 (ttt) REVERT: F 242 HIS cc_start: 0.7199 (t-90) cc_final: 0.6951 (t-90) REVERT: F 243 GLU cc_start: 0.7828 (mt-10) cc_final: 0.7470 (mt-10) REVERT: F 247 ILE cc_start: 0.8191 (mt) cc_final: 0.7915 (mm) REVERT: F 255 LEU cc_start: 0.8907 (mt) cc_final: 0.8662 (mt) REVERT: F 270 ARG cc_start: 0.7615 (mpp-170) cc_final: 0.7268 (mtm-85) REVERT: F 272 GLN cc_start: 0.7969 (mm-40) cc_final: 0.7691 (mm-40) REVERT: F 275 THR cc_start: 0.8493 (m) cc_final: 0.8164 (p) REVERT: F 276 LYS cc_start: 0.8447 (tppt) cc_final: 0.8146 (ttmt) REVERT: F 294 PHE cc_start: 0.7153 (t80) cc_final: 0.6196 (t80) REVERT: F 295 ILE cc_start: 0.7525 (mt) cc_final: 0.7271 (tt) REVERT: F 297 GLU cc_start: 0.7399 (mm-30) cc_final: 0.7116 (mm-30) REVERT: F 300 MET cc_start: 0.7773 (mmp) cc_final: 0.7490 (mmm) REVERT: F 302 ASP cc_start: 0.6558 (t0) cc_final: 0.5836 (t0) REVERT: F 311 ARG cc_start: 0.8208 (mtp85) cc_final: 0.7748 (mmm160) REVERT: F 316 GLU cc_start: 0.7185 (mt-10) cc_final: 0.6828 (mt-10) REVERT: F 319 PRO cc_start: 0.8647 (Cg_endo) cc_final: 0.8373 (Cg_exo) REVERT: F 322 MET cc_start: 0.6748 (ptp) cc_final: 0.6347 (ptm) REVERT: F 331 LYS cc_start: 0.8286 (mtmt) cc_final: 0.7973 (mtmt) REVERT: F 353 ILE cc_start: 0.8222 (mt) cc_final: 0.7805 (tt) REVERT: F 364 ILE cc_start: 0.8666 (mt) cc_final: 0.8419 (mt) REVERT: F 365 LYS cc_start: 0.8587 (ttmm) cc_final: 0.8065 (ttmm) REVERT: F 371 ARG cc_start: 0.8693 (mmm160) cc_final: 0.7921 (tpp-160) REVERT: F 373 GLN cc_start: 0.8796 (mt0) cc_final: 0.8525 (mt0) REVERT: F 375 GLU cc_start: 0.8324 (mt-10) cc_final: 0.8050 (mt-10) REVERT: F 376 GLU cc_start: 0.8419 (tp30) cc_final: 0.7875 (tp30) REVERT: F 384 LEU cc_start: 0.8274 (tp) cc_final: 0.7975 (tp) REVERT: F 396 LEU cc_start: 0.8417 (tp) cc_final: 0.8182 (tp) REVERT: F 397 ARG cc_start: 0.7801 (mtm-85) cc_final: 0.7292 (mtt90) REVERT: F 407 GLN cc_start: 0.8213 (tm-30) cc_final: 0.7309 (tm-30) REVERT: F 411 MET cc_start: 0.8268 (mmm) cc_final: 0.7290 (mmm) REVERT: F 421 GLU cc_start: 0.8807 (pm20) cc_final: 0.8419 (mp0) REVERT: F 424 LYS cc_start: 0.8932 (mtmm) cc_final: 0.8510 (mttm) REVERT: F 438 LYS cc_start: 0.8448 (tmmt) cc_final: 0.7778 (tmmt) REVERT: F 439 TYR cc_start: 0.7231 (t80) cc_final: 0.6054 (t80) REVERT: F 443 ASN cc_start: 0.7680 (m-40) cc_final: 0.6978 (m-40) REVERT: F 455 GLN cc_start: 0.7782 (tp-100) cc_final: 0.7563 (mp10) REVERT: G 27 HIS cc_start: 0.6926 (m-70) cc_final: 0.6519 (m-70) REVERT: G 60 VAL cc_start: 0.8627 (m) cc_final: 0.8321 (p) REVERT: G 63 ASP cc_start: 0.7998 (m-30) cc_final: 0.7690 (m-30) REVERT: G 68 LYS cc_start: 0.7533 (mtmt) cc_final: 0.7206 (mtmt) REVERT: G 69 LYS cc_start: 0.7024 (mtmt) cc_final: 0.6585 (mtmt) REVERT: G 70 MET cc_start: 0.6908 (mpp) cc_final: 0.6271 (mpp) REVERT: G 86 THR cc_start: 0.7808 (m) cc_final: 0.7491 (m) REVERT: G 90 LEU cc_start: 0.8205 (mm) cc_final: 0.7782 (mp) REVERT: G 110 LEU cc_start: 0.8713 (mm) cc_final: 0.7893 (pp) REVERT: G 117 LYS cc_start: 0.8173 (pttm) cc_final: 0.7571 (mmtt) REVERT: G 119 GLU cc_start: 0.7969 (pm20) cc_final: 0.7312 (mp0) REVERT: G 122 MET cc_start: 0.7780 (tpp) cc_final: 0.7407 (tpp) REVERT: G 123 GLU cc_start: 0.7393 (mm-30) cc_final: 0.7180 (mm-30) REVERT: G 124 ASN cc_start: 0.8518 (m110) cc_final: 0.8298 (m110) REVERT: G 127 ARG cc_start: 0.8247 (ptm160) cc_final: 0.7254 (ttp-110) REVERT: G 133 ILE cc_start: 0.8397 (mt) cc_final: 0.8089 (tp) REVERT: G 190 GLN cc_start: 0.8480 (tt0) cc_final: 0.8058 (tt0) REVERT: G 191 ARG cc_start: 0.8620 (ttp-170) cc_final: 0.8100 (ttp-110) REVERT: G 222 PHE cc_start: 0.6795 (m-80) cc_final: 0.6472 (m-10) REVERT: G 236 GLU cc_start: 0.6529 (pp20) cc_final: 0.6117 (tm-30) REVERT: G 238 HIS cc_start: 0.7345 (t70) cc_final: 0.6915 (t70) REVERT: G 250 HIS cc_start: 0.7335 (t70) cc_final: 0.6986 (t70) REVERT: G 256 ASN cc_start: 0.8307 (m-40) cc_final: 0.7740 (m-40) REVERT: G 258 ARG cc_start: 0.6838 (mmp80) cc_final: 0.6528 (mmp80) REVERT: G 260 GLN cc_start: 0.6506 (tp40) cc_final: 0.6196 (tp40) REVERT: G 268 MET cc_start: 0.7924 (mtp) cc_final: 0.7516 (mtp) REVERT: G 271 GLN cc_start: 0.8358 (mt0) cc_final: 0.7838 (mt0) REVERT: G 284 LEU cc_start: 0.8830 (tp) cc_final: 0.8567 (tp) REVERT: G 289 ASN cc_start: 0.8249 (m110) cc_final: 0.7711 (m-40) REVERT: G 290 LYS cc_start: 0.8731 (mtmm) cc_final: 0.8501 (mtmm) REVERT: G 291 VAL cc_start: 0.8702 (m) cc_final: 0.8183 (m) REVERT: G 298 GLN cc_start: 0.8232 (mm-40) cc_final: 0.7772 (mp10) REVERT: G 316 LEU cc_start: 0.7172 (mt) cc_final: 0.6435 (mp) REVERT: G 319 GLU cc_start: 0.8195 (mt-10) cc_final: 0.7711 (pm20) REVERT: G 321 PHE cc_start: 0.8197 (m-80) cc_final: 0.7630 (m-80) REVERT: G 325 ASN cc_start: 0.8059 (m110) cc_final: 0.7635 (m110) REVERT: G 337 VAL cc_start: 0.5551 (t) cc_final: 0.5187 (m) REVERT: G 362 ASP cc_start: 0.8032 (m-30) cc_final: 0.7155 (p0) REVERT: G 363 LEU cc_start: 0.7640 (tp) cc_final: 0.7311 (tp) REVERT: G 371 ARG cc_start: 0.6102 (mtm110) cc_final: 0.5841 (mtm180) REVERT: G 377 LYS cc_start: 0.8454 (ttmt) cc_final: 0.8115 (ttmt) REVERT: G 385 GLU cc_start: 0.8512 (pt0) cc_final: 0.7670 (pp20) REVERT: G 386 ARG cc_start: 0.8280 (mtp85) cc_final: 0.7793 (mtp85) REVERT: G 387 ARG cc_start: 0.8338 (tpt170) cc_final: 0.7735 (tpt90) REVERT: G 409 GLU cc_start: 0.7867 (mm-30) cc_final: 0.7601 (mm-30) REVERT: G 419 LEU cc_start: 0.7978 (mt) cc_final: 0.7608 (mt) REVERT: G 432 LYS cc_start: 0.8101 (mtpp) cc_final: 0.7566 (mtpp) REVERT: G 443 LYS cc_start: 0.8658 (ttmt) cc_final: 0.8231 (ttmt) REVERT: G 446 PHE cc_start: 0.7182 (m-80) cc_final: 0.6624 (m-80) REVERT: G 448 ASP cc_start: 0.7116 (p0) cc_final: 0.6598 (p0) REVERT: G 451 ARG cc_start: 0.7598 (mtm180) cc_final: 0.6894 (mtm-85) REVERT: H 20 ILE cc_start: 0.6045 (pt) cc_final: 0.5463 (tt) REVERT: H 42 GLU cc_start: 0.6479 (mt-10) cc_final: 0.5996 (mt-10) REVERT: H 47 GLN cc_start: 0.6889 (mm-40) cc_final: 0.6677 (mm110) REVERT: H 51 ARG cc_start: 0.8676 (mmm-85) cc_final: 0.7839 (mtp85) REVERT: H 60 MET cc_start: 0.7948 (ttp) cc_final: 0.7556 (ttp) REVERT: H 63 ASN cc_start: 0.7681 (m-40) cc_final: 0.7337 (m-40) REVERT: H 89 SER cc_start: 0.8214 (p) cc_final: 0.7989 (p) REVERT: H 99 THR cc_start: 0.6915 (m) cc_final: 0.6626 (p) REVERT: H 108 SER cc_start: 0.7637 (t) cc_final: 0.7064 (p) REVERT: H 117 LEU cc_start: 0.8502 (mt) cc_final: 0.8073 (mt) REVERT: H 127 ILE cc_start: 0.7313 (mm) cc_final: 0.6968 (mp) REVERT: H 129 ILE cc_start: 0.7567 (pt) cc_final: 0.7351 (pt) REVERT: H 160 ILE cc_start: 0.7984 (mt) cc_final: 0.7775 (mt) REVERT: H 165 MET cc_start: 0.7021 (mtp) cc_final: 0.6704 (mtp) REVERT: H 174 LYS cc_start: 0.8525 (mtpp) cc_final: 0.7897 (mtpp) REVERT: H 175 MET cc_start: 0.8072 (tpt) cc_final: 0.7665 (mmt) REVERT: H 177 ASP cc_start: 0.8202 (m-30) cc_final: 0.7996 (m-30) REVERT: H 183 LYS cc_start: 0.8302 (mtpt) cc_final: 0.7945 (mtpt) REVERT: H 206 PHE cc_start: 0.6214 (t80) cc_final: 0.5797 (t80) REVERT: H 212 TYR cc_start: 0.6386 (m-80) cc_final: 0.5891 (m-80) REVERT: H 215 MET cc_start: 0.6899 (mmp) cc_final: 0.6410 (mmp) REVERT: H 232 ARG cc_start: 0.8116 (tmm160) cc_final: 0.7613 (tmt170) REVERT: H 243 GLU cc_start: 0.7116 (mt-10) cc_final: 0.6180 (mt-10) REVERT: H 265 ILE cc_start: 0.7351 (pt) cc_final: 0.7088 (pt) REVERT: H 272 GLN cc_start: 0.8234 (mm110) cc_final: 0.7851 (mm-40) REVERT: H 281 LYS cc_start: 0.8394 (tmtt) cc_final: 0.8156 (tmtt) REVERT: H 294 PHE cc_start: 0.8012 (t80) cc_final: 0.7653 (t80) REVERT: H 299 HIS cc_start: 0.7013 (p90) cc_final: 0.6806 (p90) REVERT: H 300 MET cc_start: 0.7443 (tpp) cc_final: 0.5784 (tpp) REVERT: H 333 ARG cc_start: 0.6526 (mtp-110) cc_final: 0.5516 (mtp-110) REVERT: H 357 LYS cc_start: 0.7506 (mmpt) cc_final: 0.7247 (mmpt) REVERT: H 359 TYR cc_start: 0.7402 (m-10) cc_final: 0.7158 (m-10) REVERT: H 362 GLN cc_start: 0.8507 (mp10) cc_final: 0.8088 (mp10) REVERT: H 378 GLU cc_start: 0.6901 (tp30) cc_final: 0.6686 (tp30) REVERT: H 382 ASP cc_start: 0.8401 (p0) cc_final: 0.8153 (p0) REVERT: H 389 LYS cc_start: 0.8462 (tttm) cc_final: 0.7335 (ttpp) REVERT: H 393 GLU cc_start: 0.6980 (mt-10) cc_final: 0.6649 (mt-10) REVERT: H 405 VAL cc_start: 0.8189 (t) cc_final: 0.7815 (m) REVERT: H 415 ASN cc_start: 0.6923 (t0) cc_final: 0.6717 (t0) REVERT: H 422 ASP cc_start: 0.8297 (m-30) cc_final: 0.7763 (m-30) REVERT: H 424 LYS cc_start: 0.8535 (mmmm) cc_final: 0.8237 (ptpt) REVERT: H 432 ASP cc_start: 0.7134 (p0) cc_final: 0.6488 (p0) REVERT: H 436 SER cc_start: 0.8849 (t) cc_final: 0.8532 (p) REVERT: H 438 LYS cc_start: 0.8544 (ttmt) cc_final: 0.7993 (ttmt) REVERT: H 441 GLN cc_start: 0.8343 (mt0) cc_final: 0.7958 (mt0) REVERT: H 451 GLN cc_start: 0.8049 (tp-100) cc_final: 0.7751 (tp40) REVERT: I 29 HIS cc_start: 0.7891 (p90) cc_final: 0.7502 (p90) REVERT: I 56 GLU cc_start: 0.8086 (mt-10) cc_final: 0.7589 (mm-30) REVERT: I 68 LYS cc_start: 0.8146 (mtmm) cc_final: 0.7917 (ptmt) REVERT: I 102 PHE cc_start: 0.6893 (t80) cc_final: 0.6545 (t80) REVERT: I 117 LYS cc_start: 0.7568 (ptpp) cc_final: 0.7261 (mtmm) REVERT: I 126 ARG cc_start: 0.7553 (mtp85) cc_final: 0.7188 (mtp85) REVERT: I 132 ARG cc_start: 0.6643 (ttm-80) cc_final: 0.5960 (ptp-110) REVERT: I 177 LYS cc_start: 0.7342 (tttm) cc_final: 0.7050 (tttm) REVERT: I 187 GLU cc_start: 0.8351 (mt-10) cc_final: 0.7891 (mm-30) REVERT: I 199 VAL cc_start: 0.7085 (t) cc_final: 0.6768 (p) REVERT: I 236 GLU cc_start: 0.7104 (mm-30) cc_final: 0.6424 (tp30) REVERT: I 239 LYS cc_start: 0.7421 (ptpp) cc_final: 0.7173 (ptpp) REVERT: I 240 LYS cc_start: 0.7164 (ttpp) cc_final: 0.6818 (ttpp) REVERT: I 250 HIS cc_start: 0.7640 (t70) cc_final: 0.7065 (t70) REVERT: I 252 LEU cc_start: 0.8882 (mt) cc_final: 0.8546 (mm) REVERT: I 269 MET cc_start: 0.7144 (mmp) cc_final: 0.6845 (mmp) REVERT: I 279 GLU cc_start: 0.7656 (pt0) cc_final: 0.7172 (pt0) REVERT: I 283 LYS cc_start: 0.8196 (tttp) cc_final: 0.7810 (ttmm) REVERT: I 285 ARG cc_start: 0.7151 (mtm-85) cc_final: 0.6859 (mtm-85) REVERT: I 288 VAL cc_start: 0.8051 (t) cc_final: 0.7760 (p) REVERT: I 289 ASN cc_start: 0.8193 (m-40) cc_final: 0.7818 (m-40) REVERT: I 292 VAL cc_start: 0.8338 (t) cc_final: 0.8080 (p) REVERT: I 294 LYS cc_start: 0.8557 (ttmm) cc_final: 0.8329 (mtpp) REVERT: I 311 ASP cc_start: 0.6475 (t0) cc_final: 0.5054 (t0) REVERT: I 314 ASN cc_start: 0.8452 (p0) cc_final: 0.8235 (p0) REVERT: I 325 ASN cc_start: 0.8316 (m110) cc_final: 0.6761 (m110) REVERT: I 326 LYS cc_start: 0.7855 (tptp) cc_final: 0.7496 (tptp) REVERT: I 344 MET cc_start: 0.5694 (mmm) cc_final: 0.5207 (mmm) REVERT: I 357 HIS cc_start: 0.6775 (m90) cc_final: 0.6483 (m90) REVERT: I 370 VAL cc_start: 0.8420 (t) cc_final: 0.8129 (p) REVERT: I 391 GLU cc_start: 0.8057 (tt0) cc_final: 0.7346 (tm-30) REVERT: I 396 GLU cc_start: 0.8101 (tp30) cc_final: 0.7639 (tp30) REVERT: I 406 MET cc_start: 0.8324 (ttp) cc_final: 0.7872 (ppp) REVERT: I 418 LEU cc_start: 0.7710 (tp) cc_final: 0.7481 (tp) REVERT: I 425 LEU cc_start: 0.8505 (mp) cc_final: 0.7851 (tt) REVERT: I 451 ARG cc_start: 0.7446 (mtp85) cc_final: 0.7083 (ptm160) REVERT: J 34 ASN cc_start: 0.8721 (p0) cc_final: 0.8342 (p0) REVERT: J 36 GLN cc_start: 0.7864 (mp10) cc_final: 0.7620 (mp10) REVERT: J 44 MET cc_start: 0.6968 (mtp) cc_final: 0.6653 (mtp) REVERT: J 47 GLN cc_start: 0.7549 (mm-40) cc_final: 0.7002 (mm-40) REVERT: J 60 MET cc_start: 0.8536 (ttm) cc_final: 0.7687 (tpp) REVERT: J 107 PHE cc_start: 0.7551 (m-80) cc_final: 0.6927 (m-80) REVERT: J 113 LYS cc_start: 0.7733 (ptpp) cc_final: 0.7227 (ptpp) REVERT: J 115 GLU cc_start: 0.7579 (tp30) cc_final: 0.7083 (tp30) REVERT: J 118 THR cc_start: 0.8697 (m) cc_final: 0.8419 (p) REVERT: J 122 ARG cc_start: 0.7895 (ttm-80) cc_final: 0.7575 (ttm-80) REVERT: J 123 LYS cc_start: 0.8286 (mmmt) cc_final: 0.7840 (mmmt) REVERT: J 125 ILE cc_start: 0.7925 (mm) cc_final: 0.7041 (tp) REVERT: J 128 LYS cc_start: 0.7635 (mtpp) cc_final: 0.7317 (mtpp) REVERT: J 129 ILE cc_start: 0.7703 (mt) cc_final: 0.6515 (tp) REVERT: J 139 GLU cc_start: 0.7725 (tt0) cc_final: 0.7215 (tt0) REVERT: J 144 GLN cc_start: 0.7949 (tt0) cc_final: 0.7565 (tt0) REVERT: J 145 ILE cc_start: 0.8026 (mp) cc_final: 0.7763 (mp) REVERT: J 175 MET cc_start: 0.8337 (mmp) cc_final: 0.7796 (mmm) REVERT: J 241 LEU cc_start: 0.8502 (mt) cc_final: 0.8235 (mt) REVERT: J 242 HIS cc_start: 0.7539 (t-90) cc_final: 0.7047 (t-90) REVERT: J 243 GLU cc_start: 0.7306 (mt-10) cc_final: 0.6705 (mt-10) REVERT: J 244 ILE cc_start: 0.8042 (pt) cc_final: 0.7764 (pt) REVERT: J 252 GLN cc_start: 0.7746 (tp40) cc_final: 0.7411 (tp-100) REVERT: J 258 PHE cc_start: 0.7372 (m-80) cc_final: 0.7058 (m-80) REVERT: J 266 ARG cc_start: 0.6978 (mtm-85) cc_final: 0.6466 (mtm-85) REVERT: J 271 ASP cc_start: 0.7686 (m-30) cc_final: 0.7320 (m-30) REVERT: J 276 LYS cc_start: 0.8145 (mptt) cc_final: 0.7747 (tptt) REVERT: J 294 PHE cc_start: 0.6623 (t80) cc_final: 0.6088 (t80) REVERT: J 299 HIS cc_start: 0.7215 (p90) cc_final: 0.6920 (p90) REVERT: J 300 MET cc_start: 0.7120 (mmm) cc_final: 0.6866 (tpp) REVERT: J 306 PHE cc_start: 0.7846 (m-80) cc_final: 0.7640 (m-80) REVERT: J 309 ILE cc_start: 0.8584 (mt) cc_final: 0.8314 (mm) REVERT: J 311 ARG cc_start: 0.7767 (tpt-90) cc_final: 0.6642 (tpt-90) REVERT: J 313 LEU cc_start: 0.8441 (mt) cc_final: 0.8199 (mt) REVERT: J 314 GLU cc_start: 0.7810 (mt-10) cc_final: 0.7157 (mp0) REVERT: J 337 TYR cc_start: 0.8044 (p90) cc_final: 0.7722 (p90) REVERT: J 338 LYS cc_start: 0.8384 (ttmt) cc_final: 0.8091 (tttt) REVERT: J 358 SER cc_start: 0.7865 (t) cc_final: 0.7279 (m) REVERT: J 361 GLU cc_start: 0.7774 (pt0) cc_final: 0.7391 (pt0) REVERT: J 365 LYS cc_start: 0.8451 (pttp) cc_final: 0.8240 (ttpp) REVERT: J 374 GLU cc_start: 0.7592 (tp30) cc_final: 0.6881 (tp30) REVERT: J 378 GLU cc_start: 0.7055 (mp0) cc_final: 0.6723 (mp0) REVERT: J 389 LYS cc_start: 0.7806 (ptmm) cc_final: 0.7397 (tppt) REVERT: J 390 THR cc_start: 0.8637 (m) cc_final: 0.8112 (p) REVERT: J 393 GLU cc_start: 0.7738 (mt-10) cc_final: 0.7361 (mt-10) REVERT: J 430 PHE cc_start: 0.7014 (m-80) cc_final: 0.6659 (m-80) REVERT: J 438 LYS cc_start: 0.8384 (mmtt) cc_final: 0.8042 (mmtt) REVERT: J 440 VAL cc_start: 0.7872 (t) cc_final: 0.7460 (m) REVERT: J 442 GLU cc_start: 0.8040 (pt0) cc_final: 0.7800 (mp0) REVERT: J 443 ASN cc_start: 0.8139 (m-40) cc_final: 0.7849 (m-40) REVERT: J 446 GLN cc_start: 0.7885 (mp10) cc_final: 0.7518 (mp10) REVERT: J 450 ASP cc_start: 0.7888 (t70) cc_final: 0.7118 (t0) REVERT: J 451 GLN cc_start: 0.7909 (mm-40) cc_final: 0.7552 (mm-40) REVERT: K 119 GLU cc_start: 0.8227 (tt0) cc_final: 0.7970 (tt0) REVERT: K 155 MET cc_start: 0.5641 (mtm) cc_final: 0.5056 (mtm) REVERT: K 467 TYR cc_start: 0.7552 (m-80) cc_final: 0.6684 (m-80) REVERT: K 471 LYS cc_start: 0.8771 (pttp) cc_final: 0.8001 (tptt) REVERT: K 513 LYS cc_start: 0.9196 (tmtt) cc_final: 0.8928 (tmtt) REVERT: K 545 THR cc_start: 0.7944 (m) cc_final: 0.7544 (p) REVERT: K 609 PHE cc_start: 0.7573 (t80) cc_final: 0.7144 (t80) REVERT: K 618 MET cc_start: 0.7645 (ptp) cc_final: 0.7200 (tmm) REVERT: Q 34 LEU cc_start: 0.8836 (tp) cc_final: 0.8312 (tp) REVERT: Q 62 GLU cc_start: 0.8420 (tp30) cc_final: 0.7444 (tp30) REVERT: Q 66 LEU cc_start: 0.8335 (mt) cc_final: 0.7996 (mt) REVERT: Q 76 LYS cc_start: 0.7869 (mttt) cc_final: 0.7598 (mttt) REVERT: Q 84 LEU cc_start: 0.8229 (mt) cc_final: 0.8001 (mt) REVERT: Q 85 GLN cc_start: 0.7499 (tm-30) cc_final: 0.7220 (tm-30) REVERT: Q 94 LEU cc_start: 0.8332 (mm) cc_final: 0.8042 (mp) REVERT: Q 101 VAL cc_start: 0.8631 (t) cc_final: 0.8068 (t) REVERT: Q 105 GLN cc_start: 0.7781 (mp10) cc_final: 0.7265 (mp10) REVERT: Q 115 ASN cc_start: 0.8029 (m-40) cc_final: 0.7636 (m-40) REVERT: R 57 ILE cc_start: 0.8507 (tt) cc_final: 0.7875 (pt) REVERT: R 60 LYS cc_start: 0.8693 (tppp) cc_final: 0.8362 (tppp) REVERT: R 62 MET cc_start: 0.8746 (mmp) cc_final: 0.8424 (mmp) REVERT: R 68 PHE cc_start: 0.8477 (t80) cc_final: 0.8066 (t80) REVERT: R 73 PHE cc_start: 0.8979 (t80) cc_final: 0.8627 (t80) REVERT: R 82 LYS cc_start: 0.7862 (mppt) cc_final: 0.7466 (mptt) REVERT: R 95 ARG cc_start: 0.8358 (ttt-90) cc_final: 0.8029 (ttt-90) REVERT: R 109 LEU cc_start: 0.8851 (tp) cc_final: 0.8536 (tp) REVERT: R 112 HIS cc_start: 0.7939 (m90) cc_final: 0.7369 (m90) REVERT: R 119 ARG cc_start: 0.8807 (mtt-85) cc_final: 0.8196 (mtt-85) REVERT: S 26 PHE cc_start: 0.8332 (m-10) cc_final: 0.7844 (m-10) REVERT: S 84 LEU cc_start: 0.8353 (tt) cc_final: 0.7946 (tt) REVERT: S 86 LEU cc_start: 0.8968 (mm) cc_final: 0.8689 (mm) REVERT: S 88 ILE cc_start: 0.8228 (mp) cc_final: 0.8013 (mp) REVERT: S 105 GLN cc_start: 0.6739 (mp10) cc_final: 0.6196 (mp10) REVERT: S 109 LEU cc_start: 0.8612 (mm) cc_final: 0.8351 (mm) REVERT: T 46 LYS cc_start: 0.9070 (mttt) cc_final: 0.8574 (mttt) REVERT: T 60 LYS cc_start: 0.8170 (tptp) cc_final: 0.7466 (tptp) REVERT: T 62 MET cc_start: 0.8346 (mmt) cc_final: 0.7882 (mmt) REVERT: T 66 ASN cc_start: 0.7888 (t0) cc_final: 0.7010 (t0) REVERT: T 70 ASN cc_start: 0.7836 (m110) cc_final: 0.6995 (m-40) REVERT: T 74 GLU cc_start: 0.8467 (mt-10) cc_final: 0.8247 (mt-10) REVERT: T 78 THR cc_start: 0.8844 (p) cc_final: 0.8507 (p) REVERT: T 82 LYS cc_start: 0.8786 (mttp) cc_final: 0.8404 (mttp) REVERT: T 86 TYR cc_start: 0.8356 (m-80) cc_final: 0.8115 (m-80) REVERT: T 89 LYS cc_start: 0.7678 (mmmt) cc_final: 0.7246 (mmmt) REVERT: T 98 GLN cc_start: 0.8231 (tt0) cc_final: 0.7553 (tp40) REVERT: T 102 ARG cc_start: 0.8402 (mmt180) cc_final: 0.7986 (mmt180) REVERT: T 111 LYS cc_start: 0.8564 (ttpt) cc_final: 0.8260 (ttpt) REVERT: T 123 LYS cc_start: 0.8177 (ttpp) cc_final: 0.7886 (ttpp) REVERT: U 45 THR cc_start: 0.8145 (p) cc_final: 0.7700 (p) REVERT: U 52 ARG cc_start: 0.8186 (ptp90) cc_final: 0.7324 (ptp90) REVERT: U 56 LYS cc_start: 0.7889 (mtmm) cc_final: 0.7597 (mtmm) REVERT: U 70 LEU cc_start: 0.8309 (mp) cc_final: 0.7990 (mm) REVERT: U 82 LEU cc_start: 0.8246 (mt) cc_final: 0.7789 (mt) REVERT: U 93 GLN cc_start: 0.8270 (tt0) cc_final: 0.7747 (tm-30) REVERT: U 117 VAL cc_start: 0.8147 (m) cc_final: 0.7897 (p) REVERT: U 120 MET cc_start: 0.6473 (mtt) cc_final: 0.6160 (mtt) REVERT: U 126 LEU cc_start: 0.8526 (tp) cc_final: 0.8286 (tp) REVERT: U 129 ARG cc_start: 0.7959 (ttt90) cc_final: 0.7301 (ttt90) REVERT: V 34 ILE cc_start: 0.7936 (mt) cc_final: 0.7700 (pt) REVERT: V 52 GLU cc_start: 0.7410 (mp0) cc_final: 0.7104 (mp0) REVERT: V 55 ARG cc_start: 0.8182 (mtt180) cc_final: 0.7948 (mtt180) REVERT: V 59 LYS cc_start: 0.8615 (tptm) cc_final: 0.7897 (tttp) REVERT: V 61 PHE cc_start: 0.8374 (t80) cc_final: 0.8094 (t80) REVERT: V 63 GLU cc_start: 0.8549 (mt-10) cc_final: 0.7860 (mt-10) REVERT: V 64 ASN cc_start: 0.8271 (m-40) cc_final: 0.7861 (m-40) REVERT: V 66 ILE cc_start: 0.8637 (mt) cc_final: 0.8279 (tt) REVERT: V 74 GLU cc_start: 0.8552 (mt-10) cc_final: 0.8243 (mt-10) REVERT: V 84 MET cc_start: 0.7738 (mmp) cc_final: 0.7465 (mmp) REVERT: V 96 THR cc_start: 0.7651 (m) cc_final: 0.7026 (p) REVERT: V 98 TYR cc_start: 0.7714 (m-10) cc_final: 0.7488 (m-80) REVERT: W 52 ARG cc_start: 0.8076 (mpt180) cc_final: 0.7736 (mpt180) REVERT: W 56 LYS cc_start: 0.7821 (mttt) cc_final: 0.7548 (mttt) REVERT: W 68 GLN cc_start: 0.8681 (tt0) cc_final: 0.6950 (tt0) REVERT: W 69 ARG cc_start: 0.8464 (mtm180) cc_final: 0.7961 (mtm180) REVERT: W 72 ARG cc_start: 0.8491 (mtt-85) cc_final: 0.7865 (mtm-85) REVERT: W 74 ILE cc_start: 0.8848 (mt) cc_final: 0.8306 (mt) REVERT: W 78 PHE cc_start: 0.7325 (m-80) cc_final: 0.6633 (m-80) REVERT: W 93 GLN cc_start: 0.7670 (pp30) cc_final: 0.7325 (pp30) REVERT: W 97 GLU cc_start: 0.8510 (mt-10) cc_final: 0.7135 (mt-10) REVERT: W 103 LEU cc_start: 0.8230 (mm) cc_final: 0.8008 (mm) REVERT: W 115 LYS cc_start: 0.8718 (mptt) cc_final: 0.8430 (mptt) REVERT: W 126 LEU cc_start: 0.9106 (tp) cc_final: 0.8824 (tp) REVERT: W 128 ARG cc_start: 0.8563 (ttt90) cc_final: 0.8018 (ttt90) REVERT: W 129 ARG cc_start: 0.8625 (tmt-80) cc_final: 0.8002 (tmt-80) REVERT: W 130 ILE cc_start: 0.9262 (mm) cc_final: 0.8720 (mm) REVERT: X 27 GLN cc_start: 0.8174 (tp-100) cc_final: 0.7764 (tp-100) REVERT: X 39 ARG cc_start: 0.8367 (mmt180) cc_final: 0.8027 (tpp-160) REVERT: X 52 GLU cc_start: 0.7916 (tm-30) cc_final: 0.7484 (tm-30) REVERT: X 53 GLU cc_start: 0.8067 (tp30) cc_final: 0.7185 (tp30) REVERT: X 59 LYS cc_start: 0.8907 (pttt) cc_final: 0.8285 (pttt) REVERT: X 64 ASN cc_start: 0.8905 (m-40) cc_final: 0.8452 (m110) REVERT: X 75 HIS cc_start: 0.8373 (t70) cc_final: 0.6615 (t70) REVERT: X 91 LYS cc_start: 0.9015 (tmtt) cc_final: 0.8542 (tmtt) REVERT: X 92 ARG cc_start: 0.8527 (tpt90) cc_final: 0.8265 (mmm160) REVERT: X 93 GLN cc_start: 0.8364 (tp-100) cc_final: 0.8007 (tp-100) outliers start: 2 outliers final: 0 residues processed: 1763 average time/residue: 0.7299 time to fit residues: 2064.8318 Evaluate side-chains 1696 residues out of total 4663 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1696 time to evaluate : 4.992 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 562 random chunks: chunk 524 optimal weight: 5.9990 chunk 61 optimal weight: 0.3980 chunk 309 optimal weight: 6.9990 chunk 397 optimal weight: 0.7980 chunk 307 optimal weight: 0.9980 chunk 457 optimal weight: 0.9980 chunk 303 optimal weight: 2.9990 chunk 541 optimal weight: 4.9990 chunk 338 optimal weight: 8.9990 chunk 330 optimal weight: 2.9990 chunk 250 optimal weight: 8.9990 overall best weight: 1.2382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 811 HIS A1058 HIS A1173 ASN A1356 HIS ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 246 ASN C 430 HIS D 106 ASN E 29 HIS E 51 GLN E 417 GLN F 47 GLN F 237 HIS ** F 242 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 238 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 250 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 455 GLN I 165 HIS I 417 GLN ** I 440 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 63 ASN ** K 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 165 HIS Q 32 HIS ** R 52 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 25 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6831 moved from start: 0.3826 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 51389 Z= 0.225 Angle : 0.646 11.188 70958 Z= 0.349 Chirality : 0.043 0.267 8159 Planarity : 0.005 0.127 7761 Dihedral : 23.179 179.433 9801 Min Nonbonded Distance : 1.831 Molprobity Statistics. All-atom Clashscore : 11.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.06 % Favored : 96.94 % Rotamer: Outliers : 0.00 % Allowed : 1.61 % Favored : 98.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.46 (0.11), residues: 5263 helix: 1.11 (0.10), residues: 2571 sheet: 0.01 (0.19), residues: 732 loop : -0.56 (0.14), residues: 1960 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP A 837 HIS 0.019 0.001 HIS S 83 PHE 0.021 0.002 PHE V 100 TYR 0.021 0.002 TYR S 40 ARG 0.008 0.001 ARG A1133 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1767 residues out of total 4663 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1767 time to evaluate : 5.007 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: A 702 GLN cc_start: 0.8413 (mt0) cc_final: 0.8049 (mt0) REVERT: A 713 ASN cc_start: 0.8778 (m-40) cc_final: 0.8576 (m-40) REVERT: A 729 ILE cc_start: 0.8682 (tt) cc_final: 0.8178 (pt) REVERT: A 735 LEU cc_start: 0.9111 (mt) cc_final: 0.8593 (pp) REVERT: A 737 TYR cc_start: 0.8468 (t80) cc_final: 0.8007 (t80) REVERT: A 738 LEU cc_start: 0.8856 (mm) cc_final: 0.8613 (mm) REVERT: A 745 TRP cc_start: 0.7747 (m-10) cc_final: 0.7426 (m-10) REVERT: A 748 HIS cc_start: 0.8219 (m-70) cc_final: 0.7093 (m-70) REVERT: A 758 LEU cc_start: 0.9100 (mm) cc_final: 0.8899 (mm) REVERT: A 760 TRP cc_start: 0.8229 (m100) cc_final: 0.7880 (m100) REVERT: A 761 GLU cc_start: 0.8553 (tm-30) cc_final: 0.8199 (tm-30) REVERT: A 784 LYS cc_start: 0.8741 (pttp) cc_final: 0.8231 (ptpp) REVERT: A 787 ARG cc_start: 0.7771 (mmm160) cc_final: 0.7166 (tpt170) REVERT: A 808 GLN cc_start: 0.8405 (tp-100) cc_final: 0.7852 (tm-30) REVERT: A 809 ASP cc_start: 0.7621 (t0) cc_final: 0.7214 (t0) REVERT: A 825 GLU cc_start: 0.8969 (mm-30) cc_final: 0.8501 (mm-30) REVERT: A 837 TRP cc_start: 0.7964 (t60) cc_final: 0.7726 (t60) REVERT: A 840 LEU cc_start: 0.8859 (mm) cc_final: 0.8581 (mt) REVERT: A 863 LEU cc_start: 0.8837 (mp) cc_final: 0.8599 (mp) REVERT: A 866 LEU cc_start: 0.9048 (mt) cc_final: 0.8614 (pp) REVERT: A 941 MET cc_start: 0.4752 (tpt) cc_final: 0.3945 (tpt) REVERT: A 947 HIS cc_start: 0.7148 (m90) cc_final: 0.6756 (m90) REVERT: A 955 LYS cc_start: 0.8503 (tppt) cc_final: 0.8177 (tptp) REVERT: A 961 TYR cc_start: 0.8072 (t80) cc_final: 0.6801 (t80) REVERT: A 965 MET cc_start: 0.8064 (ptp) cc_final: 0.7322 (ptp) REVERT: A 985 CYS cc_start: 0.9075 (m) cc_final: 0.8465 (p) REVERT: A 995 HIS cc_start: 0.7755 (t70) cc_final: 0.7393 (t-90) REVERT: A 1000 GLU cc_start: 0.8335 (tt0) cc_final: 0.7629 (tm-30) REVERT: A 1002 ARG cc_start: 0.8128 (tpt90) cc_final: 0.7917 (tpt90) REVERT: A 1017 ASP cc_start: 0.7652 (m-30) cc_final: 0.7330 (m-30) REVERT: A 1023 ARG cc_start: 0.8048 (ttp-110) cc_final: 0.7710 (ttp-110) REVERT: A 1027 LYS cc_start: 0.8714 (ttmm) cc_final: 0.8176 (mmtm) REVERT: A 1029 PHE cc_start: 0.7416 (m-80) cc_final: 0.6759 (m-80) REVERT: A 1051 ASP cc_start: 0.6525 (m-30) cc_final: 0.6222 (m-30) REVERT: A 1069 LYS cc_start: 0.8547 (tmtt) cc_final: 0.8051 (tptt) REVERT: A 1073 GLU cc_start: 0.8522 (tt0) cc_final: 0.7840 (tt0) REVERT: A 1098 GLN cc_start: 0.6416 (mm-40) cc_final: 0.6106 (mm-40) REVERT: A 1106 TYR cc_start: 0.8171 (t80) cc_final: 0.7765 (t80) REVERT: A 1113 GLU cc_start: 0.8617 (tm-30) cc_final: 0.7427 (tm-30) REVERT: A 1117 ASP cc_start: 0.8205 (t0) cc_final: 0.7433 (m-30) REVERT: A 1136 PHE cc_start: 0.5969 (m-80) cc_final: 0.5275 (m-80) REVERT: A 1163 ILE cc_start: 0.8216 (mt) cc_final: 0.7926 (mp) REVERT: A 1164 LYS cc_start: 0.7725 (mtpt) cc_final: 0.7408 (mppt) REVERT: A 1169 ARG cc_start: 0.7849 (mtt-85) cc_final: 0.7292 (mtp85) REVERT: A 1186 SER cc_start: 0.8214 (m) cc_final: 0.7784 (p) REVERT: A 1192 MET cc_start: 0.7828 (ttm) cc_final: 0.7421 (ttp) REVERT: A 1194 LYS cc_start: 0.8603 (mttm) cc_final: 0.8016 (mtpp) REVERT: A 1195 LEU cc_start: 0.8637 (tp) cc_final: 0.8155 (mt) REVERT: A 1202 ASP cc_start: 0.6690 (p0) cc_final: 0.5790 (t0) REVERT: A 1214 MET cc_start: 0.8502 (mtt) cc_final: 0.8167 (tpp) REVERT: A 1215 GLN cc_start: 0.7851 (tm-30) cc_final: 0.7448 (tm-30) REVERT: A 1228 GLN cc_start: 0.8185 (mt0) cc_final: 0.7526 (mt0) REVERT: A 1247 LYS cc_start: 0.8872 (mtmt) cc_final: 0.8429 (mmtt) REVERT: A 1254 LEU cc_start: 0.9121 (mt) cc_final: 0.8558 (pp) REVERT: A 1269 THR cc_start: 0.7990 (t) cc_final: 0.7659 (m) REVERT: A 1272 THR cc_start: 0.8286 (p) cc_final: 0.7876 (p) REVERT: A 1273 LYS cc_start: 0.8807 (mmtm) cc_final: 0.8460 (mmtm) REVERT: A 1280 GLN cc_start: 0.8280 (tm-30) cc_final: 0.8079 (tm-30) REVERT: A 1282 LEU cc_start: 0.8501 (mt) cc_final: 0.8244 (tp) REVERT: A 1297 LYS cc_start: 0.9099 (mptt) cc_final: 0.8888 (mmtm) REVERT: A 1339 TYR cc_start: 0.7684 (t80) cc_final: 0.6422 (t80) REVERT: A 1347 MET cc_start: 0.8484 (tpp) cc_final: 0.7071 (tpp) REVERT: A 1349 LYS cc_start: 0.8421 (tttt) cc_final: 0.8111 (tmmt) REVERT: A 1350 GLN cc_start: 0.8962 (mt0) cc_final: 0.8041 (mt0) REVERT: A 1351 CYS cc_start: 0.9180 (m) cc_final: 0.8375 (m) REVERT: A 1367 TYR cc_start: 0.6787 (m-80) cc_final: 0.6341 (m-80) REVERT: B 204 MET cc_start: 0.7438 (tmm) cc_final: 0.7106 (tmm) REVERT: B 306 ARG cc_start: 0.7486 (mtp85) cc_final: 0.7241 (mtp85) REVERT: B 732 GLU cc_start: 0.8157 (mp0) cc_final: 0.7640 (mp0) REVERT: C 34 LYS cc_start: 0.6276 (tptp) cc_final: 0.4820 (mttp) REVERT: C 47 LYS cc_start: 0.8783 (tppp) cc_final: 0.8478 (tppp) REVERT: C 106 MET cc_start: 0.6943 (mmm) cc_final: 0.6592 (mmm) REVERT: C 148 ARG cc_start: 0.7949 (ptm-80) cc_final: 0.7529 (ptm-80) REVERT: C 185 HIS cc_start: 0.7324 (m-70) cc_final: 0.7046 (m-70) REVERT: C 186 ASP cc_start: 0.6944 (m-30) cc_final: 0.6694 (m-30) REVERT: C 191 ILE cc_start: 0.7196 (mm) cc_final: 0.6914 (pt) REVERT: C 238 MET cc_start: 0.6093 (mtp) cc_final: 0.4576 (mtp) REVERT: C 239 MET cc_start: 0.6233 (tmm) cc_final: 0.6011 (tmm) REVERT: C 241 GLU cc_start: 0.7090 (mm-30) cc_final: 0.6374 (pm20) REVERT: C 246 ASN cc_start: 0.8626 (t160) cc_final: 0.8239 (t0) REVERT: C 247 ASN cc_start: 0.8597 (m110) cc_final: 0.8332 (m110) REVERT: C 249 LYS cc_start: 0.7886 (ttpp) cc_final: 0.7575 (ttpp) REVERT: C 250 GLU cc_start: 0.7908 (tt0) cc_final: 0.7479 (tm-30) REVERT: C 269 LYS cc_start: 0.8567 (tppt) cc_final: 0.7992 (tppt) REVERT: C 278 ASP cc_start: 0.7605 (t70) cc_final: 0.7228 (t0) REVERT: C 311 PHE cc_start: 0.7280 (p90) cc_final: 0.6977 (p90) REVERT: C 317 PHE cc_start: 0.8055 (m-80) cc_final: 0.7648 (m-80) REVERT: C 365 PHE cc_start: 0.7874 (t80) cc_final: 0.7170 (t80) REVERT: C 368 ARG cc_start: 0.8608 (mmm160) cc_final: 0.8056 (mmm-85) REVERT: C 372 GLU cc_start: 0.8744 (mm-30) cc_final: 0.8185 (mm-30) REVERT: C 397 TRP cc_start: 0.7352 (t60) cc_final: 0.6315 (t60) REVERT: C 405 LYS cc_start: 0.8447 (ptpt) cc_final: 0.7864 (mttp) REVERT: C 421 GLU cc_start: 0.7183 (mt-10) cc_final: 0.6965 (mt-10) REVERT: C 430 HIS cc_start: 0.7837 (m90) cc_final: 0.7422 (m-70) REVERT: D 1 MET cc_start: 0.4679 (tpp) cc_final: 0.4361 (tpp) REVERT: D 18 TYR cc_start: 0.4853 (t80) cc_final: 0.4394 (t80) REVERT: D 52 SER cc_start: 0.7740 (t) cc_final: 0.7274 (m) REVERT: D 97 GLN cc_start: 0.8370 (tm-30) cc_final: 0.8117 (tm-30) REVERT: D 101 ARG cc_start: 0.8165 (ttt-90) cc_final: 0.7731 (ttt-90) REVERT: D 103 MET cc_start: 0.7425 (ttm) cc_final: 0.7011 (tpt) REVERT: D 207 ASN cc_start: 0.8269 (t0) cc_final: 0.7601 (p0) REVERT: D 219 LEU cc_start: 0.7761 (mp) cc_final: 0.7547 (mp) REVERT: D 220 MET cc_start: 0.8000 (pmm) cc_final: 0.7409 (pmm) REVERT: D 261 ASN cc_start: 0.6420 (m-40) cc_final: 0.6193 (m-40) REVERT: E 23 ARG cc_start: 0.6751 (ttp80) cc_final: 0.5949 (tmm160) REVERT: E 31 LYS cc_start: 0.8653 (mmtm) cc_final: 0.8175 (mmtm) REVERT: E 58 CYS cc_start: 0.8156 (m) cc_final: 0.7599 (m) REVERT: E 70 MET cc_start: 0.7223 (mmm) cc_final: 0.6865 (mmm) REVERT: E 122 MET cc_start: 0.6242 (tpt) cc_final: 0.5806 (tpt) REVERT: E 126 ARG cc_start: 0.7256 (mtp85) cc_final: 0.7052 (mmm-85) REVERT: E 136 THR cc_start: 0.7905 (t) cc_final: 0.7606 (t) REVERT: E 140 TYR cc_start: 0.7222 (m-10) cc_final: 0.6904 (m-80) REVERT: E 147 LEU cc_start: 0.8216 (mt) cc_final: 0.7800 (mt) REVERT: E 171 LYS cc_start: 0.7337 (pttp) cc_final: 0.7102 (ttpp) REVERT: E 177 LYS cc_start: 0.6778 (ttmm) cc_final: 0.6386 (ttpt) REVERT: E 187 GLU cc_start: 0.8647 (tt0) cc_final: 0.7913 (tt0) REVERT: E 188 SER cc_start: 0.8508 (m) cc_final: 0.8229 (p) REVERT: E 189 ILE cc_start: 0.8554 (mt) cc_final: 0.8260 (mm) REVERT: E 190 GLN cc_start: 0.8123 (tp-100) cc_final: 0.7642 (tp-100) REVERT: E 192 GLU cc_start: 0.7931 (tp30) cc_final: 0.7720 (tp30) REVERT: E 195 SER cc_start: 0.6936 (m) cc_final: 0.6534 (p) REVERT: E 210 LYS cc_start: 0.7856 (tptt) cc_final: 0.7330 (tmtt) REVERT: E 214 ARG cc_start: 0.7637 (tpt90) cc_final: 0.7408 (tpt90) REVERT: E 218 TYR cc_start: 0.7256 (m-10) cc_final: 0.6671 (m-10) REVERT: E 239 LYS cc_start: 0.7432 (mttp) cc_final: 0.6931 (mmtm) REVERT: E 241 LYS cc_start: 0.7896 (ttmt) cc_final: 0.7467 (ttmt) REVERT: E 269 MET cc_start: 0.8287 (mtm) cc_final: 0.7843 (ttm) REVERT: E 283 LYS cc_start: 0.8903 (mtmt) cc_final: 0.8300 (mtmt) REVERT: E 284 LEU cc_start: 0.8577 (tp) cc_final: 0.8359 (tp) REVERT: E 286 GLN cc_start: 0.7968 (tm-30) cc_final: 0.6917 (tm-30) REVERT: E 287 GLU cc_start: 0.8278 (mm-30) cc_final: 0.7748 (mm-30) REVERT: E 290 LYS cc_start: 0.7991 (mtmt) cc_final: 0.7563 (mmtm) REVERT: E 291 VAL cc_start: 0.8343 (t) cc_final: 0.8100 (p) REVERT: E 294 LYS cc_start: 0.8420 (mttm) cc_final: 0.8179 (mttm) REVERT: E 317 ASP cc_start: 0.7543 (t0) cc_final: 0.7321 (t70) REVERT: E 319 GLU cc_start: 0.8076 (mt-10) cc_final: 0.7812 (mt-10) REVERT: E 332 ILE cc_start: 0.8245 (tp) cc_final: 0.7864 (mm) REVERT: E 335 VAL cc_start: 0.6870 (m) cc_final: 0.6532 (p) REVERT: E 364 ILE cc_start: 0.7855 (tp) cc_final: 0.7493 (tp) REVERT: E 369 ILE cc_start: 0.8392 (mt) cc_final: 0.8077 (tp) REVERT: E 380 ILE cc_start: 0.8666 (mt) cc_final: 0.8338 (pt) REVERT: E 381 ARG cc_start: 0.8268 (mtp-110) cc_final: 0.7852 (mmm160) REVERT: E 394 GLN cc_start: 0.7520 (mt0) cc_final: 0.7074 (mt0) REVERT: E 397 SER cc_start: 0.8548 (m) cc_final: 0.8109 (m) REVERT: E 401 ASP cc_start: 0.8581 (m-30) cc_final: 0.7915 (m-30) REVERT: E 414 TYR cc_start: 0.7668 (t80) cc_final: 0.6977 (t80) REVERT: E 417 GLN cc_start: 0.8233 (mt0) cc_final: 0.7908 (mt0) REVERT: E 418 LEU cc_start: 0.7868 (mm) cc_final: 0.7628 (mm) REVERT: E 419 LEU cc_start: 0.8831 (mt) cc_final: 0.8559 (mt) REVERT: E 422 CYS cc_start: 0.8114 (m) cc_final: 0.7815 (m) REVERT: E 443 LYS cc_start: 0.8381 (tttt) cc_final: 0.8042 (tptm) REVERT: F 29 LEU cc_start: 0.7057 (mt) cc_final: 0.6428 (mt) REVERT: F 44 MET cc_start: 0.7284 (mtp) cc_final: 0.6476 (mtp) REVERT: F 51 ARG cc_start: 0.8415 (mtm180) cc_final: 0.7782 (ptp-110) REVERT: F 52 ARG cc_start: 0.8762 (ttt90) cc_final: 0.8223 (tpp80) REVERT: F 86 MET cc_start: 0.7254 (mmp) cc_final: 0.6421 (mmp) REVERT: F 90 GLN cc_start: 0.8132 (mm-40) cc_final: 0.7550 (mm110) REVERT: F 94 LYS cc_start: 0.8611 (mmtt) cc_final: 0.8178 (mmtt) REVERT: F 108 SER cc_start: 0.8327 (m) cc_final: 0.7862 (p) REVERT: F 113 LYS cc_start: 0.8638 (mtmt) cc_final: 0.8238 (mtmt) REVERT: F 119 GLN cc_start: 0.7653 (tp-100) cc_final: 0.7148 (tp40) REVERT: F 122 ARG cc_start: 0.7571 (mmm-85) cc_final: 0.6758 (mtm-85) REVERT: F 129 ILE cc_start: 0.8216 (mt) cc_final: 0.7885 (mm) REVERT: F 134 GLU cc_start: 0.7137 (mp0) cc_final: 0.6434 (mp0) REVERT: F 142 GLU cc_start: 0.6390 (tm-30) cc_final: 0.5959 (tm-30) REVERT: F 157 LYS cc_start: 0.7417 (ptpt) cc_final: 0.7093 (ptpp) REVERT: F 161 LYS cc_start: 0.7752 (ptmm) cc_final: 0.7522 (ptmm) REVERT: F 164 ASP cc_start: 0.7346 (p0) cc_final: 0.7138 (p0) REVERT: F 170 GLU cc_start: 0.6719 (mt-10) cc_final: 0.6355 (mt-10) REVERT: F 215 MET cc_start: 0.3796 (ttt) cc_final: 0.3509 (ttt) REVERT: F 242 HIS cc_start: 0.7270 (t-90) cc_final: 0.6773 (t-90) REVERT: F 243 GLU cc_start: 0.7850 (mt-10) cc_final: 0.7463 (mt-10) REVERT: F 247 ILE cc_start: 0.8048 (mt) cc_final: 0.7779 (mm) REVERT: F 255 LEU cc_start: 0.8906 (mt) cc_final: 0.8683 (mt) REVERT: F 270 ARG cc_start: 0.7606 (mpp-170) cc_final: 0.7324 (mtm-85) REVERT: F 272 GLN cc_start: 0.8008 (mm-40) cc_final: 0.7734 (mm-40) REVERT: F 274 ASN cc_start: 0.8004 (m110) cc_final: 0.7570 (m110) REVERT: F 275 THR cc_start: 0.8525 (m) cc_final: 0.8173 (p) REVERT: F 276 LYS cc_start: 0.8450 (tppt) cc_final: 0.8234 (tppt) REVERT: F 283 GLU cc_start: 0.8206 (tt0) cc_final: 0.7745 (tp30) REVERT: F 295 ILE cc_start: 0.7513 (mt) cc_final: 0.7076 (tt) REVERT: F 297 GLU cc_start: 0.7472 (mm-30) cc_final: 0.7172 (mm-30) REVERT: F 300 MET cc_start: 0.7747 (mmp) cc_final: 0.7474 (mmm) REVERT: F 302 ASP cc_start: 0.6653 (t0) cc_final: 0.5848 (t0) REVERT: F 311 ARG cc_start: 0.8176 (mtp85) cc_final: 0.7787 (mmm160) REVERT: F 316 GLU cc_start: 0.7377 (mt-10) cc_final: 0.7053 (mt-10) REVERT: F 317 PHE cc_start: 0.7097 (m-80) cc_final: 0.6390 (m-80) REVERT: F 319 PRO cc_start: 0.8725 (Cg_endo) cc_final: 0.8427 (Cg_exo) REVERT: F 331 LYS cc_start: 0.8315 (mtmt) cc_final: 0.8013 (mtmt) REVERT: F 353 ILE cc_start: 0.8245 (mt) cc_final: 0.7859 (tt) REVERT: F 365 LYS cc_start: 0.8671 (ttmm) cc_final: 0.8095 (ttmm) REVERT: F 373 GLN cc_start: 0.8784 (mt0) cc_final: 0.8525 (mt0) REVERT: F 384 LEU cc_start: 0.8278 (tp) cc_final: 0.7965 (tp) REVERT: F 396 LEU cc_start: 0.8477 (tp) cc_final: 0.8070 (tp) REVERT: F 397 ARG cc_start: 0.7840 (mtm-85) cc_final: 0.7258 (mtt90) REVERT: F 407 GLN cc_start: 0.8216 (tm-30) cc_final: 0.7388 (tm-30) REVERT: F 411 MET cc_start: 0.8277 (mmm) cc_final: 0.7263 (mmm) REVERT: F 421 GLU cc_start: 0.8696 (pm20) cc_final: 0.8079 (mp0) REVERT: F 422 ASP cc_start: 0.8517 (m-30) cc_final: 0.8257 (m-30) REVERT: F 424 LYS cc_start: 0.8930 (mtmm) cc_final: 0.8366 (mttm) REVERT: F 438 LYS cc_start: 0.8547 (tmmt) cc_final: 0.8316 (ttmt) REVERT: F 439 TYR cc_start: 0.7249 (t80) cc_final: 0.5817 (t80) REVERT: F 443 ASN cc_start: 0.7744 (m-40) cc_final: 0.7081 (m-40) REVERT: F 455 GLN cc_start: 0.7877 (tp-100) cc_final: 0.7632 (mp10) REVERT: G 27 HIS cc_start: 0.6900 (m-70) cc_final: 0.6462 (m-70) REVERT: G 68 LYS cc_start: 0.7565 (mtmt) cc_final: 0.7247 (mtmt) REVERT: G 69 LYS cc_start: 0.7114 (mtmt) cc_final: 0.6674 (mtmt) REVERT: G 70 MET cc_start: 0.7169 (mpp) cc_final: 0.6764 (mpp) REVERT: G 86 THR cc_start: 0.7844 (m) cc_final: 0.7543 (m) REVERT: G 90 LEU cc_start: 0.8250 (mm) cc_final: 0.7842 (mp) REVERT: G 92 ILE cc_start: 0.8885 (mt) cc_final: 0.8664 (mt) REVERT: G 105 LEU cc_start: 0.7906 (tp) cc_final: 0.7679 (tp) REVERT: G 110 LEU cc_start: 0.8690 (mm) cc_final: 0.8126 (pp) REVERT: G 117 LYS cc_start: 0.8060 (pttm) cc_final: 0.6955 (pttm) REVERT: G 119 GLU cc_start: 0.7861 (pm20) cc_final: 0.6641 (pt0) REVERT: G 123 GLU cc_start: 0.7393 (mm-30) cc_final: 0.6960 (mm-30) REVERT: G 124 ASN cc_start: 0.8569 (m110) cc_final: 0.8316 (m110) REVERT: G 127 ARG cc_start: 0.8267 (ptm160) cc_final: 0.7584 (ttp-110) REVERT: G 133 ILE cc_start: 0.8461 (mt) cc_final: 0.8114 (tp) REVERT: G 134 LYS cc_start: 0.8475 (pttm) cc_final: 0.8202 (pttm) REVERT: G 190 GLN cc_start: 0.8469 (tt0) cc_final: 0.8056 (tt0) REVERT: G 191 ARG cc_start: 0.8653 (ttp-170) cc_final: 0.8122 (ttp-110) REVERT: G 222 PHE cc_start: 0.6789 (m-80) cc_final: 0.6490 (m-10) REVERT: G 250 HIS cc_start: 0.7301 (t70) cc_final: 0.6982 (t70) REVERT: G 258 ARG cc_start: 0.6905 (mmp80) cc_final: 0.6608 (mmp80) REVERT: G 267 SER cc_start: 0.8291 (m) cc_final: 0.7608 (p) REVERT: G 268 MET cc_start: 0.7906 (mtp) cc_final: 0.7579 (mtp) REVERT: G 271 GLN cc_start: 0.8355 (mt0) cc_final: 0.7844 (mt0) REVERT: G 284 LEU cc_start: 0.8804 (tp) cc_final: 0.8553 (tp) REVERT: G 285 ARG cc_start: 0.8264 (mmt-90) cc_final: 0.7869 (mmm-85) REVERT: G 289 ASN cc_start: 0.8225 (m110) cc_final: 0.7676 (m-40) REVERT: G 290 LYS cc_start: 0.8744 (mtmm) cc_final: 0.8479 (mtmm) REVERT: G 291 VAL cc_start: 0.8711 (m) cc_final: 0.8383 (m) REVERT: G 298 GLN cc_start: 0.8260 (mm-40) cc_final: 0.7753 (mp10) REVERT: G 315 MET cc_start: 0.7352 (mmp) cc_final: 0.6308 (mmp) REVERT: G 316 LEU cc_start: 0.7215 (mt) cc_final: 0.6640 (mp) REVERT: G 319 GLU cc_start: 0.8255 (mt-10) cc_final: 0.7430 (pm20) REVERT: G 321 PHE cc_start: 0.8203 (m-80) cc_final: 0.7615 (m-80) REVERT: G 325 ASN cc_start: 0.8120 (m110) cc_final: 0.7625 (m110) REVERT: G 337 VAL cc_start: 0.5653 (t) cc_final: 0.5305 (m) REVERT: G 355 SER cc_start: 0.7496 (t) cc_final: 0.7258 (p) REVERT: G 362 ASP cc_start: 0.8011 (m-30) cc_final: 0.7166 (p0) REVERT: G 363 LEU cc_start: 0.7698 (tp) cc_final: 0.7179 (mt) REVERT: G 371 ARG cc_start: 0.6136 (mtm110) cc_final: 0.5882 (mtm180) REVERT: G 377 LYS cc_start: 0.8501 (ttmt) cc_final: 0.8152 (ttmt) REVERT: G 386 ARG cc_start: 0.8273 (mtp85) cc_final: 0.8069 (mtp85) REVERT: G 387 ARG cc_start: 0.8355 (tpt170) cc_final: 0.7819 (tpm170) REVERT: G 394 GLN cc_start: 0.8071 (mp10) cc_final: 0.7828 (mp10) REVERT: G 400 LEU cc_start: 0.8711 (tp) cc_final: 0.8343 (tp) REVERT: G 406 MET cc_start: 0.8230 (mtm) cc_final: 0.7947 (mtm) REVERT: G 409 GLU cc_start: 0.7914 (mm-30) cc_final: 0.7665 (mm-30) REVERT: G 419 LEU cc_start: 0.8018 (mt) cc_final: 0.7605 (mt) REVERT: G 427 GLN cc_start: 0.8025 (tp40) cc_final: 0.7775 (tp40) REVERT: G 432 LYS cc_start: 0.8079 (mtpp) cc_final: 0.7518 (mtpp) REVERT: G 443 LYS cc_start: 0.8694 (ttmt) cc_final: 0.8252 (ttmt) REVERT: G 446 PHE cc_start: 0.7135 (m-80) cc_final: 0.6624 (m-80) REVERT: G 448 ASP cc_start: 0.7185 (p0) cc_final: 0.6486 (p0) REVERT: G 451 ARG cc_start: 0.7632 (mtm180) cc_final: 0.6916 (mtm180) REVERT: H 42 GLU cc_start: 0.6285 (mt-10) cc_final: 0.6001 (mt-10) REVERT: H 44 MET cc_start: 0.3918 (ptt) cc_final: 0.3175 (ptt) REVERT: H 47 GLN cc_start: 0.7000 (mm-40) cc_final: 0.6784 (mm110) REVERT: H 51 ARG cc_start: 0.8717 (mmm-85) cc_final: 0.7718 (mtp85) REVERT: H 52 ARG cc_start: 0.8372 (mtt-85) cc_final: 0.7788 (mmt180) REVERT: H 60 MET cc_start: 0.7963 (ttp) cc_final: 0.7512 (ttp) REVERT: H 63 ASN cc_start: 0.7638 (m-40) cc_final: 0.7334 (m-40) REVERT: H 69 ARG cc_start: 0.7906 (tpp-160) cc_final: 0.7442 (mmt-90) REVERT: H 86 MET cc_start: 0.7218 (mmp) cc_final: 0.7002 (mmp) REVERT: H 90 GLN cc_start: 0.7899 (tp-100) cc_final: 0.7117 (tp-100) REVERT: H 99 THR cc_start: 0.6948 (m) cc_final: 0.6728 (p) REVERT: H 108 SER cc_start: 0.7736 (t) cc_final: 0.7111 (p) REVERT: H 117 LEU cc_start: 0.8474 (mt) cc_final: 0.8077 (mt) REVERT: H 129 ILE cc_start: 0.7675 (pt) cc_final: 0.7464 (pt) REVERT: H 139 GLU cc_start: 0.7436 (mt-10) cc_final: 0.7107 (pt0) REVERT: H 161 LYS cc_start: 0.7705 (ptmm) cc_final: 0.6921 (ptmm) REVERT: H 165 MET cc_start: 0.7047 (mtp) cc_final: 0.6674 (mtp) REVERT: H 169 TYR cc_start: 0.6425 (m-80) cc_final: 0.5895 (m-80) REVERT: H 174 LYS cc_start: 0.8489 (mtpp) cc_final: 0.7823 (mtmm) REVERT: H 175 MET cc_start: 0.8069 (tpt) cc_final: 0.7578 (mmt) REVERT: H 177 ASP cc_start: 0.8209 (m-30) cc_final: 0.8005 (m-30) REVERT: H 183 LYS cc_start: 0.8288 (mtpt) cc_final: 0.7742 (mtpt) REVERT: H 206 PHE cc_start: 0.6270 (t80) cc_final: 0.5937 (t80) REVERT: H 212 TYR cc_start: 0.6117 (m-80) cc_final: 0.5860 (m-80) REVERT: H 215 MET cc_start: 0.6764 (mmp) cc_final: 0.6329 (mmp) REVERT: H 243 GLU cc_start: 0.7280 (mt-10) cc_final: 0.6371 (mt-10) REVERT: H 244 ILE cc_start: 0.8208 (tt) cc_final: 0.7979 (tp) REVERT: H 247 ILE cc_start: 0.8211 (mt) cc_final: 0.7969 (mm) REVERT: H 272 GLN cc_start: 0.8211 (mm110) cc_final: 0.7799 (mm-40) REVERT: H 273 ILE cc_start: 0.8490 (tp) cc_final: 0.7935 (pt) REVERT: H 281 LYS cc_start: 0.8394 (tmtt) cc_final: 0.8151 (tttt) REVERT: H 294 PHE cc_start: 0.8075 (t80) cc_final: 0.7467 (t80) REVERT: H 296 ASP cc_start: 0.6407 (m-30) cc_final: 0.6085 (m-30) REVERT: H 300 MET cc_start: 0.7424 (tpp) cc_final: 0.5704 (tpp) REVERT: H 310 ASN cc_start: 0.8163 (m-40) cc_final: 0.7868 (m-40) REVERT: H 357 LYS cc_start: 0.7521 (mmpt) cc_final: 0.7259 (mmpt) REVERT: H 362 GLN cc_start: 0.8524 (mp10) cc_final: 0.8088 (mp10) REVERT: H 382 ASP cc_start: 0.8405 (p0) cc_final: 0.8140 (p0) REVERT: H 389 LYS cc_start: 0.8458 (tttm) cc_final: 0.7970 (ttpp) REVERT: H 397 ARG cc_start: 0.8141 (mtt-85) cc_final: 0.7919 (mpt-90) REVERT: H 405 VAL cc_start: 0.8181 (t) cc_final: 0.7975 (m) REVERT: H 415 ASN cc_start: 0.6902 (t0) cc_final: 0.6690 (t0) REVERT: H 422 ASP cc_start: 0.8300 (m-30) cc_final: 0.7837 (m-30) REVERT: H 424 LYS cc_start: 0.8568 (mmmm) cc_final: 0.8253 (ptpt) REVERT: H 432 ASP cc_start: 0.7169 (p0) cc_final: 0.6561 (p0) REVERT: H 436 SER cc_start: 0.8863 (t) cc_final: 0.8541 (p) REVERT: H 438 LYS cc_start: 0.8553 (ttmt) cc_final: 0.8032 (ttmt) REVERT: H 441 GLN cc_start: 0.8351 (mt0) cc_final: 0.7951 (mt0) REVERT: H 451 GLN cc_start: 0.8049 (tp-100) cc_final: 0.7780 (tp40) REVERT: I 29 HIS cc_start: 0.7883 (p90) cc_final: 0.7478 (p90) REVERT: I 56 GLU cc_start: 0.8154 (mt-10) cc_final: 0.7703 (mm-30) REVERT: I 68 LYS cc_start: 0.8170 (mtmm) cc_final: 0.7929 (ptmt) REVERT: I 102 PHE cc_start: 0.7097 (t80) cc_final: 0.6800 (t80) REVERT: I 110 LEU cc_start: 0.8448 (mm) cc_final: 0.8211 (mm) REVERT: I 132 ARG cc_start: 0.6608 (ttm-80) cc_final: 0.5894 (ptp-110) REVERT: I 177 LYS cc_start: 0.7321 (tttm) cc_final: 0.7061 (tttm) REVERT: I 187 GLU cc_start: 0.8362 (mt-10) cc_final: 0.7898 (mm-30) REVERT: I 199 VAL cc_start: 0.7051 (t) cc_final: 0.6717 (p) REVERT: I 236 GLU cc_start: 0.7092 (mm-30) cc_final: 0.6432 (tp30) REVERT: I 239 LYS cc_start: 0.7425 (ptpp) cc_final: 0.7195 (ptpp) REVERT: I 240 LYS cc_start: 0.7136 (ttpp) cc_final: 0.6809 (ttpp) REVERT: I 250 HIS cc_start: 0.7694 (t70) cc_final: 0.6982 (t70) REVERT: I 252 LEU cc_start: 0.8893 (mt) cc_final: 0.8552 (mm) REVERT: I 269 MET cc_start: 0.7148 (mmp) cc_final: 0.6873 (mmp) REVERT: I 279 GLU cc_start: 0.7622 (pt0) cc_final: 0.7223 (pt0) REVERT: I 283 LYS cc_start: 0.8189 (tttp) cc_final: 0.7857 (ttmm) REVERT: I 288 VAL cc_start: 0.8088 (t) cc_final: 0.7841 (p) REVERT: I 289 ASN cc_start: 0.8188 (m-40) cc_final: 0.7823 (m-40) REVERT: I 292 VAL cc_start: 0.8379 (t) cc_final: 0.8118 (p) REVERT: I 294 LYS cc_start: 0.8552 (ttmm) cc_final: 0.8337 (mtpp) REVERT: I 311 ASP cc_start: 0.6471 (t0) cc_final: 0.5344 (t0) REVERT: I 312 GLU cc_start: 0.7107 (mp0) cc_final: 0.6709 (mp0) REVERT: I 344 MET cc_start: 0.5671 (mmm) cc_final: 0.5179 (mmm) REVERT: I 357 HIS cc_start: 0.6629 (m90) cc_final: 0.6379 (m90) REVERT: I 370 VAL cc_start: 0.8379 (t) cc_final: 0.8063 (p) REVERT: I 391 GLU cc_start: 0.8087 (tt0) cc_final: 0.7189 (tm-30) REVERT: I 396 GLU cc_start: 0.8070 (tp30) cc_final: 0.7574 (tp30) REVERT: I 425 LEU cc_start: 0.8507 (mp) cc_final: 0.7921 (tt) REVERT: I 443 LYS cc_start: 0.8405 (pttm) cc_final: 0.8191 (pttp) REVERT: I 451 ARG cc_start: 0.7438 (mtp85) cc_final: 0.7219 (ptp-110) REVERT: J 20 ILE cc_start: 0.7087 (mm) cc_final: 0.6699 (mm) REVERT: J 44 MET cc_start: 0.6994 (mtp) cc_final: 0.6706 (mtp) REVERT: J 47 GLN cc_start: 0.7572 (mm-40) cc_final: 0.7035 (mm-40) REVERT: J 60 MET cc_start: 0.8543 (ttm) cc_final: 0.7692 (tpp) REVERT: J 107 PHE cc_start: 0.7592 (m-80) cc_final: 0.6985 (m-80) REVERT: J 115 GLU cc_start: 0.7601 (tp30) cc_final: 0.7100 (tp30) REVERT: J 119 GLN cc_start: 0.7655 (tm-30) cc_final: 0.7438 (tm-30) REVERT: J 123 LYS cc_start: 0.8297 (mmmt) cc_final: 0.7845 (mmmt) REVERT: J 125 ILE cc_start: 0.7971 (mm) cc_final: 0.7169 (tp) REVERT: J 129 ILE cc_start: 0.7778 (mt) cc_final: 0.6568 (tp) REVERT: J 139 GLU cc_start: 0.7741 (tt0) cc_final: 0.7269 (tt0) REVERT: J 144 GLN cc_start: 0.7987 (tt0) cc_final: 0.7603 (tt0) REVERT: J 175 MET cc_start: 0.8361 (mmp) cc_final: 0.7853 (mmm) REVERT: J 183 LYS cc_start: 0.7827 (tmtt) cc_final: 0.7592 (tptp) REVERT: J 241 LEU cc_start: 0.8549 (mt) cc_final: 0.8307 (mt) REVERT: J 242 HIS cc_start: 0.7486 (t-90) cc_final: 0.6966 (t-90) REVERT: J 243 GLU cc_start: 0.7335 (mt-10) cc_final: 0.6789 (mt-10) REVERT: J 244 ILE cc_start: 0.8094 (pt) cc_final: 0.7876 (pt) REVERT: J 252 GLN cc_start: 0.7733 (tp40) cc_final: 0.7174 (tp-100) REVERT: J 255 LEU cc_start: 0.7605 (mp) cc_final: 0.7001 (mm) REVERT: J 258 PHE cc_start: 0.7422 (m-80) cc_final: 0.7137 (m-80) REVERT: J 261 ASP cc_start: 0.7394 (p0) cc_final: 0.7159 (p0) REVERT: J 266 ARG cc_start: 0.7008 (mtm-85) cc_final: 0.6508 (mtm-85) REVERT: J 271 ASP cc_start: 0.7689 (m-30) cc_final: 0.7368 (m-30) REVERT: J 276 LYS cc_start: 0.8170 (mptt) cc_final: 0.7766 (tptt) REVERT: J 294 PHE cc_start: 0.6717 (t80) cc_final: 0.6123 (t80) REVERT: J 300 MET cc_start: 0.7056 (mmm) cc_final: 0.6829 (mmm) REVERT: J 306 PHE cc_start: 0.7882 (m-80) cc_final: 0.7523 (m-80) REVERT: J 311 ARG cc_start: 0.7825 (tpt-90) cc_final: 0.6636 (tpt-90) REVERT: J 314 GLU cc_start: 0.7816 (mt-10) cc_final: 0.7311 (mt-10) REVERT: J 315 ASP cc_start: 0.8091 (m-30) cc_final: 0.7849 (m-30) REVERT: J 337 TYR cc_start: 0.8060 (p90) cc_final: 0.7762 (p90) REVERT: J 338 LYS cc_start: 0.8405 (ttmt) cc_final: 0.8145 (tttt) REVERT: J 358 SER cc_start: 0.7875 (t) cc_final: 0.7272 (m) REVERT: J 365 LYS cc_start: 0.8454 (pttp) cc_final: 0.8229 (ttpp) REVERT: J 374 GLU cc_start: 0.7626 (tp30) cc_final: 0.7030 (tp30) REVERT: J 378 GLU cc_start: 0.7000 (mp0) cc_final: 0.6625 (mp0) REVERT: J 389 LYS cc_start: 0.7795 (ptmm) cc_final: 0.7321 (tppt) REVERT: J 390 THR cc_start: 0.8590 (m) cc_final: 0.8073 (p) REVERT: J 393 GLU cc_start: 0.7760 (mt-10) cc_final: 0.7263 (mt-10) REVERT: J 402 LEU cc_start: 0.8058 (mt) cc_final: 0.7671 (mt) REVERT: J 413 ARG cc_start: 0.7539 (tmm-80) cc_final: 0.7130 (ptt180) REVERT: J 422 ASP cc_start: 0.7317 (t0) cc_final: 0.6977 (t70) REVERT: J 430 PHE cc_start: 0.7045 (m-80) cc_final: 0.6711 (m-80) REVERT: J 437 VAL cc_start: 0.8408 (t) cc_final: 0.8206 (t) REVERT: J 440 VAL cc_start: 0.7870 (t) cc_final: 0.7531 (m) REVERT: J 450 ASP cc_start: 0.7934 (t70) cc_final: 0.7098 (t0) REVERT: J 451 GLN cc_start: 0.7918 (mm-40) cc_final: 0.7594 (mm-40) REVERT: K 119 GLU cc_start: 0.8255 (tt0) cc_final: 0.8015 (tt0) REVERT: K 182 LYS cc_start: 0.8700 (ptmm) cc_final: 0.8391 (pptt) REVERT: K 467 TYR cc_start: 0.7628 (m-80) cc_final: 0.6802 (m-80) REVERT: K 471 LYS cc_start: 0.8806 (pttp) cc_final: 0.8311 (tmmt) REVERT: K 513 LYS cc_start: 0.9213 (tmtt) cc_final: 0.8942 (tmtt) REVERT: K 545 THR cc_start: 0.8002 (m) cc_final: 0.7485 (p) REVERT: K 609 PHE cc_start: 0.7625 (t80) cc_final: 0.7179 (t80) REVERT: K 618 MET cc_start: 0.7697 (ptp) cc_final: 0.7261 (tmm) REVERT: Q 34 LEU cc_start: 0.8851 (tp) cc_final: 0.8322 (tp) REVERT: Q 62 GLU cc_start: 0.8386 (tp30) cc_final: 0.7432 (tp30) REVERT: Q 66 LEU cc_start: 0.8330 (mt) cc_final: 0.7995 (mt) REVERT: Q 76 LYS cc_start: 0.7901 (mttt) cc_final: 0.7690 (mttt) REVERT: Q 84 LEU cc_start: 0.8235 (mt) cc_final: 0.8028 (mt) REVERT: Q 85 GLN cc_start: 0.7506 (tm-30) cc_final: 0.7220 (tm-30) REVERT: Q 94 LEU cc_start: 0.8351 (mm) cc_final: 0.8003 (mp) REVERT: Q 101 VAL cc_start: 0.8594 (t) cc_final: 0.7945 (t) REVERT: Q 105 GLN cc_start: 0.7784 (mp10) cc_final: 0.7289 (mp10) REVERT: Q 115 ASN cc_start: 0.8056 (m-40) cc_final: 0.7676 (m-40) REVERT: R 57 ILE cc_start: 0.8557 (tt) cc_final: 0.7977 (pt) REVERT: R 60 LYS cc_start: 0.8753 (tppp) cc_final: 0.8410 (tppp) REVERT: R 62 MET cc_start: 0.8748 (mmp) cc_final: 0.8476 (mmp) REVERT: R 68 PHE cc_start: 0.8484 (t80) cc_final: 0.8077 (t80) REVERT: R 73 PHE cc_start: 0.8964 (t80) cc_final: 0.8622 (t80) REVERT: R 95 ARG cc_start: 0.8423 (ttt-90) cc_final: 0.8125 (ttt-90) REVERT: R 96 GLU cc_start: 0.8544 (mp0) cc_final: 0.8316 (mp0) REVERT: R 112 HIS cc_start: 0.7955 (m90) cc_final: 0.7368 (m90) REVERT: R 119 ARG cc_start: 0.8809 (mtt-85) cc_final: 0.8224 (mtt-85) REVERT: S 26 PHE cc_start: 0.8318 (m-10) cc_final: 0.7844 (m-10) REVERT: S 58 TYR cc_start: 0.7804 (t80) cc_final: 0.7513 (t80) REVERT: S 84 LEU cc_start: 0.8307 (tt) cc_final: 0.7920 (tt) REVERT: S 86 LEU cc_start: 0.8965 (mm) cc_final: 0.8632 (mt) REVERT: S 88 ILE cc_start: 0.8326 (mp) cc_final: 0.8079 (mp) REVERT: S 105 GLN cc_start: 0.6700 (mp10) cc_final: 0.6125 (mp10) REVERT: S 109 LEU cc_start: 0.8658 (mm) cc_final: 0.8393 (mm) REVERT: T 46 LYS cc_start: 0.9087 (mttt) cc_final: 0.8600 (mttt) REVERT: T 60 LYS cc_start: 0.8184 (tptp) cc_final: 0.7498 (tptp) REVERT: T 62 MET cc_start: 0.8362 (mmt) cc_final: 0.7910 (mmt) REVERT: T 70 ASN cc_start: 0.7773 (m110) cc_final: 0.7019 (m110) REVERT: T 74 GLU cc_start: 0.8529 (mt-10) cc_final: 0.8288 (mt-10) REVERT: T 82 LYS cc_start: 0.8786 (mttp) cc_final: 0.8404 (mttp) REVERT: T 86 TYR cc_start: 0.8322 (m-80) cc_final: 0.8114 (m-80) REVERT: T 89 LYS cc_start: 0.7651 (mmmt) cc_final: 0.7227 (mmmt) REVERT: T 98 GLN cc_start: 0.8171 (tt0) cc_final: 0.7394 (tp40) REVERT: T 102 ARG cc_start: 0.8400 (mmt180) cc_final: 0.8050 (mmt180) REVERT: T 111 LYS cc_start: 0.8653 (ttpt) cc_final: 0.8282 (ttpt) REVERT: T 123 LYS cc_start: 0.8191 (ttpp) cc_final: 0.7901 (ttpp) REVERT: U 45 THR cc_start: 0.8126 (p) cc_final: 0.7722 (p) REVERT: U 52 ARG cc_start: 0.8191 (ptp90) cc_final: 0.7319 (ptp90) REVERT: U 56 LYS cc_start: 0.7936 (mtmm) cc_final: 0.7621 (mtmm) REVERT: U 70 LEU cc_start: 0.8369 (mp) cc_final: 0.7978 (mm) REVERT: U 82 LEU cc_start: 0.8283 (mt) cc_final: 0.7824 (mt) REVERT: U 93 GLN cc_start: 0.8270 (tt0) cc_final: 0.7756 (tm-30) REVERT: U 108 ASN cc_start: 0.8500 (t0) cc_final: 0.8212 (t0) REVERT: U 117 VAL cc_start: 0.8174 (m) cc_final: 0.7930 (p) REVERT: U 120 MET cc_start: 0.6421 (mtt) cc_final: 0.6203 (mtt) REVERT: U 126 LEU cc_start: 0.8545 (tp) cc_final: 0.8325 (tp) REVERT: U 129 ARG cc_start: 0.7992 (ttt90) cc_final: 0.7332 (ttt90) REVERT: V 27 GLN cc_start: 0.8035 (tp-100) cc_final: 0.7256 (tp-100) REVERT: V 34 ILE cc_start: 0.7915 (mt) cc_final: 0.7682 (pt) REVERT: V 52 GLU cc_start: 0.7405 (mp0) cc_final: 0.7110 (mp0) REVERT: V 55 ARG cc_start: 0.8188 (mtt180) cc_final: 0.7903 (mtt180) REVERT: V 59 LYS cc_start: 0.8643 (tptm) cc_final: 0.7915 (tttp) REVERT: V 61 PHE cc_start: 0.8328 (t80) cc_final: 0.8044 (t80) REVERT: V 63 GLU cc_start: 0.8609 (mt-10) cc_final: 0.7929 (mt-10) REVERT: V 64 ASN cc_start: 0.8257 (m-40) cc_final: 0.7891 (m-40) REVERT: V 66 ILE cc_start: 0.8666 (mt) cc_final: 0.8298 (tt) REVERT: V 74 GLU cc_start: 0.8575 (mt-10) cc_final: 0.8293 (mt-10) REVERT: V 84 MET cc_start: 0.7785 (mmp) cc_final: 0.7508 (mmp) REVERT: V 96 THR cc_start: 0.7689 (m) cc_final: 0.7047 (p) REVERT: W 52 ARG cc_start: 0.8130 (mpt180) cc_final: 0.7805 (mpt180) REVERT: W 56 LYS cc_start: 0.7846 (mttt) cc_final: 0.7539 (mttt) REVERT: W 68 GLN cc_start: 0.8695 (tt0) cc_final: 0.6968 (tt0) REVERT: W 69 ARG cc_start: 0.8456 (mtm180) cc_final: 0.8060 (mtm180) REVERT: W 72 ARG cc_start: 0.8557 (mtt-85) cc_final: 0.7798 (mtm-85) REVERT: W 74 ILE cc_start: 0.8930 (mt) cc_final: 0.8380 (mt) REVERT: W 78 PHE cc_start: 0.7339 (m-80) cc_final: 0.6680 (m-80) REVERT: W 90 MET cc_start: 0.7343 (mmp) cc_final: 0.6980 (mmp) REVERT: W 97 GLU cc_start: 0.8554 (mt-10) cc_final: 0.8057 (mt-10) REVERT: W 103 LEU cc_start: 0.8334 (mm) cc_final: 0.8113 (mm) REVERT: W 112 ILE cc_start: 0.8415 (tp) cc_final: 0.8209 (tp) REVERT: W 115 LYS cc_start: 0.8746 (mptt) cc_final: 0.8479 (mptt) REVERT: W 126 LEU cc_start: 0.9105 (tp) cc_final: 0.8869 (tp) REVERT: W 128 ARG cc_start: 0.8575 (ttt90) cc_final: 0.7679 (ttp80) REVERT: X 27 GLN cc_start: 0.8213 (tp-100) cc_final: 0.7868 (tp-100) REVERT: X 39 ARG cc_start: 0.8375 (mmt180) cc_final: 0.8057 (tpp-160) REVERT: X 52 GLU cc_start: 0.7963 (tm-30) cc_final: 0.7530 (tm-30) REVERT: X 53 GLU cc_start: 0.8084 (tp30) cc_final: 0.7183 (tp30) REVERT: X 55 ARG cc_start: 0.8446 (mtt90) cc_final: 0.8049 (mtt180) REVERT: X 59 LYS cc_start: 0.8947 (pttt) cc_final: 0.8303 (pttt) REVERT: X 64 ASN cc_start: 0.8917 (m-40) cc_final: 0.8386 (m110) REVERT: X 67 ARG cc_start: 0.8505 (ttp-110) cc_final: 0.8241 (ttp-110) REVERT: X 75 HIS cc_start: 0.8379 (t70) cc_final: 0.6597 (t70) REVERT: X 91 LYS cc_start: 0.9033 (tmtt) cc_final: 0.8531 (tmtt) REVERT: X 92 ARG cc_start: 0.8533 (tpt90) cc_final: 0.8260 (mmm160) REVERT: X 93 GLN cc_start: 0.8349 (tp-100) cc_final: 0.8012 (tp-100) outliers start: 0 outliers final: 0 residues processed: 1767 average time/residue: 0.6812 time to fit residues: 1908.0576 Evaluate side-chains 1706 residues out of total 4663 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1706 time to evaluate : 4.945 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 562 random chunks: chunk 335 optimal weight: 3.9990 chunk 216 optimal weight: 2.9990 chunk 323 optimal weight: 0.0170 chunk 163 optimal weight: 0.9980 chunk 106 optimal weight: 0.7980 chunk 104 optimal weight: 9.9990 chunk 344 optimal weight: 2.9990 chunk 369 optimal weight: 0.5980 chunk 267 optimal weight: 1.9990 chunk 50 optimal weight: 0.0060 chunk 425 optimal weight: 1.9990 overall best weight: 0.4834 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 246 ASN D 106 ASN D 109 ASN E 29 HIS ** E 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 242 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 238 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 250 HIS ** G 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 237 HIS H 408 GLN H 455 GLN I 298 GLN I 417 GLN ** I 440 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 49 GLN J 63 ASN K 67 ASN K 165 HIS K 559 ASN ** U 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 125 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6789 moved from start: 0.3972 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 51389 Z= 0.185 Angle : 0.634 13.733 70958 Z= 0.338 Chirality : 0.042 0.181 8159 Planarity : 0.005 0.148 7761 Dihedral : 23.085 178.775 9801 Min Nonbonded Distance : 1.937 Molprobity Statistics. All-atom Clashscore : 11.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.49 % Favored : 97.51 % Rotamer: Outliers : 0.00 % Allowed : 0.84 % Favored : 99.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.55 (0.11), residues: 5263 helix: 1.19 (0.10), residues: 2581 sheet: 0.04 (0.19), residues: 731 loop : -0.52 (0.14), residues: 1951 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP A 706 HIS 0.029 0.001 HIS G 250 PHE 0.022 0.001 PHE V 100 TYR 0.046 0.002 TYR G 295 ARG 0.018 0.001 ARG F 122 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1749 residues out of total 4663 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1749 time to evaluate : 4.670 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: A 698 THR cc_start: 0.7392 (p) cc_final: 0.7174 (p) REVERT: A 702 GLN cc_start: 0.8384 (mt0) cc_final: 0.8022 (mt0) REVERT: A 713 ASN cc_start: 0.8774 (m-40) cc_final: 0.8557 (m-40) REVERT: A 729 ILE cc_start: 0.8654 (tt) cc_final: 0.8175 (pt) REVERT: A 735 LEU cc_start: 0.9088 (mt) cc_final: 0.8555 (pp) REVERT: A 737 TYR cc_start: 0.8442 (t80) cc_final: 0.7976 (t80) REVERT: A 738 LEU cc_start: 0.8911 (mm) cc_final: 0.8656 (mm) REVERT: A 745 TRP cc_start: 0.7694 (m-10) cc_final: 0.7422 (m-10) REVERT: A 748 HIS cc_start: 0.8224 (m-70) cc_final: 0.6895 (m-70) REVERT: A 758 LEU cc_start: 0.9072 (mm) cc_final: 0.8765 (mt) REVERT: A 760 TRP cc_start: 0.8163 (m100) cc_final: 0.7802 (m100) REVERT: A 761 GLU cc_start: 0.8513 (tm-30) cc_final: 0.7589 (tm-30) REVERT: A 762 MET cc_start: 0.8490 (tmm) cc_final: 0.8284 (tmm) REVERT: A 765 LYS cc_start: 0.8820 (mmpt) cc_final: 0.8007 (mtmm) REVERT: A 772 LYS cc_start: 0.7859 (mmmm) cc_final: 0.7410 (mmtm) REVERT: A 784 LYS cc_start: 0.8723 (pttp) cc_final: 0.8211 (ptpp) REVERT: A 787 ARG cc_start: 0.7775 (mmm160) cc_final: 0.7188 (tpt170) REVERT: A 808 GLN cc_start: 0.8396 (tp-100) cc_final: 0.7807 (tp-100) REVERT: A 809 ASP cc_start: 0.7543 (t0) cc_final: 0.7241 (t0) REVERT: A 825 GLU cc_start: 0.8928 (mm-30) cc_final: 0.8441 (mm-30) REVERT: A 837 TRP cc_start: 0.7936 (t60) cc_final: 0.7705 (t60) REVERT: A 840 LEU cc_start: 0.8811 (mm) cc_final: 0.8588 (mt) REVERT: A 863 LEU cc_start: 0.8739 (mp) cc_final: 0.8521 (mp) REVERT: A 866 LEU cc_start: 0.9028 (mt) cc_final: 0.8610 (pp) REVERT: A 941 MET cc_start: 0.4482 (tpt) cc_final: 0.3658 (tpt) REVERT: A 947 HIS cc_start: 0.7215 (m90) cc_final: 0.6796 (m90) REVERT: A 955 LYS cc_start: 0.8452 (tppt) cc_final: 0.8136 (tptp) REVERT: A 961 TYR cc_start: 0.8045 (t80) cc_final: 0.6755 (t80) REVERT: A 965 MET cc_start: 0.8060 (ptp) cc_final: 0.7277 (ptp) REVERT: A 985 CYS cc_start: 0.9050 (m) cc_final: 0.8429 (p) REVERT: A 995 HIS cc_start: 0.7658 (t70) cc_final: 0.7262 (t-90) REVERT: A 1000 GLU cc_start: 0.8330 (tt0) cc_final: 0.7623 (tm-30) REVERT: A 1017 ASP cc_start: 0.7552 (m-30) cc_final: 0.7210 (m-30) REVERT: A 1023 ARG cc_start: 0.8027 (ttp-110) cc_final: 0.7476 (tmm-80) REVERT: A 1027 LYS cc_start: 0.8702 (ttmm) cc_final: 0.8169 (mmtm) REVERT: A 1029 PHE cc_start: 0.7433 (m-80) cc_final: 0.6786 (m-80) REVERT: A 1051 ASP cc_start: 0.6366 (m-30) cc_final: 0.6138 (m-30) REVERT: A 1052 LYS cc_start: 0.7818 (mtmt) cc_final: 0.7358 (ptpt) REVERT: A 1069 LYS cc_start: 0.8567 (tmtt) cc_final: 0.8067 (tptt) REVERT: A 1073 GLU cc_start: 0.8555 (tt0) cc_final: 0.7749 (tt0) REVERT: A 1074 GLU cc_start: 0.7826 (mp0) cc_final: 0.7581 (mp0) REVERT: A 1098 GLN cc_start: 0.6318 (mm-40) cc_final: 0.6096 (mm110) REVERT: A 1106 TYR cc_start: 0.8094 (t80) cc_final: 0.7672 (t80) REVERT: A 1113 GLU cc_start: 0.8621 (tm-30) cc_final: 0.7485 (tm-30) REVERT: A 1117 ASP cc_start: 0.8198 (t0) cc_final: 0.7428 (m-30) REVERT: A 1127 LYS cc_start: 0.8235 (tttp) cc_final: 0.7677 (tptp) REVERT: A 1132 ARG cc_start: 0.6700 (mmt180) cc_final: 0.6456 (mmt180) REVERT: A 1138 LYS cc_start: 0.7447 (tptt) cc_final: 0.7049 (mmtp) REVERT: A 1164 LYS cc_start: 0.7706 (mtpt) cc_final: 0.7302 (mppt) REVERT: A 1169 ARG cc_start: 0.7933 (mtt-85) cc_final: 0.6611 (mtp85) REVERT: A 1172 ASP cc_start: 0.7827 (m-30) cc_final: 0.6921 (p0) REVERT: A 1186 SER cc_start: 0.8136 (m) cc_final: 0.7684 (p) REVERT: A 1194 LYS cc_start: 0.8521 (mttm) cc_final: 0.7932 (mtpp) REVERT: A 1195 LEU cc_start: 0.8608 (tp) cc_final: 0.8106 (mt) REVERT: A 1202 ASP cc_start: 0.6602 (p0) cc_final: 0.5669 (t0) REVERT: A 1214 MET cc_start: 0.8498 (mtt) cc_final: 0.8133 (tpp) REVERT: A 1215 GLN cc_start: 0.7834 (tm-30) cc_final: 0.7450 (tm-30) REVERT: A 1228 GLN cc_start: 0.8169 (mt0) cc_final: 0.7495 (mt0) REVERT: A 1238 LYS cc_start: 0.8578 (ptpt) cc_final: 0.8168 (ptpp) REVERT: A 1247 LYS cc_start: 0.8846 (mtmt) cc_final: 0.8129 (mmtt) REVERT: A 1254 LEU cc_start: 0.9060 (mt) cc_final: 0.8579 (pp) REVERT: A 1273 LYS cc_start: 0.8787 (mmtm) cc_final: 0.8243 (mmtm) REVERT: A 1282 LEU cc_start: 0.8478 (mt) cc_final: 0.8207 (tp) REVERT: A 1297 LYS cc_start: 0.9067 (mptt) cc_final: 0.8823 (mmtm) REVERT: A 1347 MET cc_start: 0.8555 (tpp) cc_final: 0.7161 (tpp) REVERT: A 1349 LYS cc_start: 0.8663 (tttt) cc_final: 0.8064 (tmmt) REVERT: A 1350 GLN cc_start: 0.9003 (mt0) cc_final: 0.8082 (mt0) REVERT: A 1351 CYS cc_start: 0.9242 (m) cc_final: 0.8461 (m) REVERT: A 1367 TYR cc_start: 0.6771 (m-80) cc_final: 0.6324 (m-80) REVERT: B 204 MET cc_start: 0.7416 (tmm) cc_final: 0.7070 (tmm) REVERT: B 732 GLU cc_start: 0.8101 (mp0) cc_final: 0.7618 (mp0) REVERT: C 34 LYS cc_start: 0.6427 (tptp) cc_final: 0.4955 (mttp) REVERT: C 47 LYS cc_start: 0.8779 (tppp) cc_final: 0.8442 (tppp) REVERT: C 106 MET cc_start: 0.6986 (mmm) cc_final: 0.6654 (mmm) REVERT: C 114 HIS cc_start: 0.8902 (m90) cc_final: 0.8596 (m-70) REVERT: C 124 GLU cc_start: 0.7509 (pp20) cc_final: 0.6860 (tm-30) REVERT: C 148 ARG cc_start: 0.7888 (ptm-80) cc_final: 0.7458 (ptm-80) REVERT: C 238 MET cc_start: 0.6051 (mtp) cc_final: 0.5674 (mtp) REVERT: C 241 GLU cc_start: 0.7059 (mm-30) cc_final: 0.6720 (mp0) REVERT: C 246 ASN cc_start: 0.8576 (t160) cc_final: 0.8105 (t0) REVERT: C 247 ASN cc_start: 0.8627 (m110) cc_final: 0.8391 (m110) REVERT: C 249 LYS cc_start: 0.7887 (ttpp) cc_final: 0.7605 (ttpp) REVERT: C 250 GLU cc_start: 0.7901 (tt0) cc_final: 0.7439 (tm-30) REVERT: C 269 LYS cc_start: 0.8570 (tppt) cc_final: 0.8332 (tppt) REVERT: C 278 ASP cc_start: 0.7619 (t70) cc_final: 0.7252 (t0) REVERT: C 311 PHE cc_start: 0.7232 (p90) cc_final: 0.6939 (p90) REVERT: C 335 LEU cc_start: 0.7904 (mt) cc_final: 0.7680 (mt) REVERT: C 336 GLU cc_start: 0.7365 (tp30) cc_final: 0.7110 (tp30) REVERT: C 365 PHE cc_start: 0.7798 (t80) cc_final: 0.7147 (t80) REVERT: C 372 GLU cc_start: 0.8731 (mm-30) cc_final: 0.7129 (mm-30) REVERT: C 375 ARG cc_start: 0.8094 (ttm110) cc_final: 0.6708 (mtm-85) REVERT: C 397 TRP cc_start: 0.7256 (t60) cc_final: 0.6651 (t60) REVERT: C 405 LYS cc_start: 0.8407 (ptpt) cc_final: 0.7966 (mttp) REVERT: C 407 ASP cc_start: 0.7714 (t0) cc_final: 0.7453 (t0) REVERT: C 411 LYS cc_start: 0.8526 (tmmt) cc_final: 0.8264 (ptmm) REVERT: C 430 HIS cc_start: 0.7907 (m90) cc_final: 0.7367 (m-70) REVERT: D 1 MET cc_start: 0.4678 (tpp) cc_final: 0.4343 (tpp) REVERT: D 18 TYR cc_start: 0.4753 (t80) cc_final: 0.4186 (t80) REVERT: D 52 SER cc_start: 0.7680 (t) cc_final: 0.7267 (m) REVERT: D 97 GLN cc_start: 0.8376 (tm-30) cc_final: 0.8088 (tm-30) REVERT: D 101 ARG cc_start: 0.8129 (ttt-90) cc_final: 0.7722 (ttt-90) REVERT: D 103 MET cc_start: 0.7444 (ttm) cc_final: 0.7084 (tpt) REVERT: D 207 ASN cc_start: 0.8352 (t0) cc_final: 0.7705 (p0) REVERT: D 219 LEU cc_start: 0.7722 (mp) cc_final: 0.7516 (mp) REVERT: D 220 MET cc_start: 0.7993 (pmm) cc_final: 0.7399 (pmm) REVERT: D 261 ASN cc_start: 0.6349 (m-40) cc_final: 0.6101 (m-40) REVERT: E 31 LYS cc_start: 0.8678 (mmtm) cc_final: 0.8218 (mmtm) REVERT: E 58 CYS cc_start: 0.8252 (m) cc_final: 0.7794 (m) REVERT: E 111 TYR cc_start: 0.7905 (m-80) cc_final: 0.7613 (m-10) REVERT: E 123 GLU cc_start: 0.6216 (tt0) cc_final: 0.5796 (tt0) REVERT: E 127 ARG cc_start: 0.7254 (ttm110) cc_final: 0.6124 (ptp-170) REVERT: E 136 THR cc_start: 0.7794 (t) cc_final: 0.7552 (t) REVERT: E 138 GLU cc_start: 0.6922 (mt-10) cc_final: 0.6602 (mt-10) REVERT: E 140 TYR cc_start: 0.7162 (m-10) cc_final: 0.6796 (m-80) REVERT: E 147 LEU cc_start: 0.8205 (mt) cc_final: 0.7747 (mt) REVERT: E 177 LYS cc_start: 0.6733 (ttmm) cc_final: 0.6406 (ttpt) REVERT: E 187 GLU cc_start: 0.8658 (tt0) cc_final: 0.7891 (tt0) REVERT: E 188 SER cc_start: 0.8446 (m) cc_final: 0.8163 (p) REVERT: E 189 ILE cc_start: 0.8463 (mt) cc_final: 0.8212 (mm) REVERT: E 190 GLN cc_start: 0.8076 (tp-100) cc_final: 0.7604 (tp-100) REVERT: E 192 GLU cc_start: 0.7947 (tp30) cc_final: 0.7710 (tp30) REVERT: E 195 SER cc_start: 0.6960 (m) cc_final: 0.6633 (p) REVERT: E 214 ARG cc_start: 0.7365 (tpt170) cc_final: 0.7122 (tpt90) REVERT: E 218 TYR cc_start: 0.7096 (m-10) cc_final: 0.6697 (m-10) REVERT: E 239 LYS cc_start: 0.7449 (mttp) cc_final: 0.6966 (mmtm) REVERT: E 241 LYS cc_start: 0.7914 (ttmt) cc_final: 0.7475 (ttmt) REVERT: E 269 MET cc_start: 0.8245 (mtm) cc_final: 0.7837 (ttm) REVERT: E 274 LYS cc_start: 0.8074 (ptpp) cc_final: 0.7873 (ptpp) REVERT: E 283 LYS cc_start: 0.8862 (mtmt) cc_final: 0.8376 (mtmt) REVERT: E 284 LEU cc_start: 0.8530 (tp) cc_final: 0.8296 (tp) REVERT: E 286 GLN cc_start: 0.7993 (tm-30) cc_final: 0.7577 (tm-30) REVERT: E 287 GLU cc_start: 0.8266 (mm-30) cc_final: 0.7892 (mm-30) REVERT: E 291 VAL cc_start: 0.8284 (t) cc_final: 0.8065 (p) REVERT: E 294 LYS cc_start: 0.8387 (mttm) cc_final: 0.8113 (mttm) REVERT: E 317 ASP cc_start: 0.7573 (t0) cc_final: 0.7355 (t70) REVERT: E 319 GLU cc_start: 0.8079 (mt-10) cc_final: 0.7872 (mt-10) REVERT: E 332 ILE cc_start: 0.8249 (tp) cc_final: 0.7896 (mm) REVERT: E 364 ILE cc_start: 0.7851 (tp) cc_final: 0.7483 (tp) REVERT: E 369 ILE cc_start: 0.8340 (mt) cc_final: 0.8064 (tp) REVERT: E 380 ILE cc_start: 0.8628 (mt) cc_final: 0.8330 (pt) REVERT: E 394 GLN cc_start: 0.7508 (mt0) cc_final: 0.7065 (mt0) REVERT: E 397 SER cc_start: 0.8515 (m) cc_final: 0.8160 (m) REVERT: E 414 TYR cc_start: 0.7595 (t80) cc_final: 0.6894 (t80) REVERT: E 417 GLN cc_start: 0.8280 (mt0) cc_final: 0.7980 (mt0) REVERT: E 418 LEU cc_start: 0.7830 (mm) cc_final: 0.7522 (mm) REVERT: E 419 LEU cc_start: 0.8795 (mt) cc_final: 0.8488 (mt) REVERT: E 422 CYS cc_start: 0.8140 (m) cc_final: 0.7805 (m) REVERT: E 441 GLU cc_start: 0.8011 (tp30) cc_final: 0.7576 (tp30) REVERT: E 443 LYS cc_start: 0.8373 (tttt) cc_final: 0.8006 (tptm) REVERT: F 25 HIS cc_start: 0.6874 (p-80) cc_final: 0.6303 (p90) REVERT: F 44 MET cc_start: 0.7292 (mtp) cc_final: 0.6925 (mtp) REVERT: F 52 ARG cc_start: 0.8732 (ttt90) cc_final: 0.8186 (tpp80) REVERT: F 59 LYS cc_start: 0.7950 (mmmt) cc_final: 0.6939 (mmmm) REVERT: F 66 ILE cc_start: 0.8121 (mm) cc_final: 0.7526 (mm) REVERT: F 86 MET cc_start: 0.7245 (mmp) cc_final: 0.6412 (mmp) REVERT: F 90 GLN cc_start: 0.8118 (mm-40) cc_final: 0.7584 (mm110) REVERT: F 94 LYS cc_start: 0.8512 (mmtt) cc_final: 0.8108 (mmtt) REVERT: F 119 GLN cc_start: 0.7615 (tp-100) cc_final: 0.7182 (tp-100) REVERT: F 129 ILE cc_start: 0.8255 (mt) cc_final: 0.7912 (mm) REVERT: F 134 GLU cc_start: 0.7121 (mp0) cc_final: 0.6529 (mp0) REVERT: F 142 GLU cc_start: 0.6484 (tm-30) cc_final: 0.6047 (tm-30) REVERT: F 170 GLU cc_start: 0.6634 (mt-10) cc_final: 0.6213 (mt-10) REVERT: F 179 LEU cc_start: 0.8481 (mt) cc_final: 0.8171 (mt) REVERT: F 215 MET cc_start: 0.3790 (ttt) cc_final: 0.3508 (ttt) REVERT: F 243 GLU cc_start: 0.7765 (mt-10) cc_final: 0.7095 (mt-10) REVERT: F 247 ILE cc_start: 0.8080 (mt) cc_final: 0.7874 (mm) REVERT: F 268 GLU cc_start: 0.8127 (pm20) cc_final: 0.7772 (pm20) REVERT: F 275 THR cc_start: 0.8373 (m) cc_final: 0.7938 (p) REVERT: F 276 LYS cc_start: 0.8381 (tppt) cc_final: 0.8128 (ttmt) REVERT: F 283 GLU cc_start: 0.8137 (tt0) cc_final: 0.7531 (tp30) REVERT: F 295 ILE cc_start: 0.7500 (mt) cc_final: 0.7090 (tt) REVERT: F 297 GLU cc_start: 0.7322 (mm-30) cc_final: 0.7043 (mm-30) REVERT: F 300 MET cc_start: 0.7712 (mmp) cc_final: 0.7444 (mmm) REVERT: F 302 ASP cc_start: 0.6595 (t0) cc_final: 0.6310 (t0) REVERT: F 311 ARG cc_start: 0.8192 (mtp85) cc_final: 0.7842 (mmm160) REVERT: F 317 PHE cc_start: 0.7180 (m-80) cc_final: 0.6819 (m-80) REVERT: F 331 LYS cc_start: 0.8253 (mtmt) cc_final: 0.7937 (mtmt) REVERT: F 353 ILE cc_start: 0.8225 (mt) cc_final: 0.8017 (mp) REVERT: F 365 LYS cc_start: 0.8618 (ttmm) cc_final: 0.8024 (ttmm) REVERT: F 371 ARG cc_start: 0.8615 (mmm160) cc_final: 0.7544 (mmp-170) REVERT: F 373 GLN cc_start: 0.8806 (mt0) cc_final: 0.8551 (mt0) REVERT: F 384 LEU cc_start: 0.8219 (tp) cc_final: 0.7937 (tp) REVERT: F 396 LEU cc_start: 0.8496 (tp) cc_final: 0.8109 (tp) REVERT: F 397 ARG cc_start: 0.7786 (mtm-85) cc_final: 0.7301 (mtt180) REVERT: F 407 GLN cc_start: 0.8161 (tm-30) cc_final: 0.7185 (tm-30) REVERT: F 411 MET cc_start: 0.8201 (mmm) cc_final: 0.7219 (mmm) REVERT: F 421 GLU cc_start: 0.8696 (pm20) cc_final: 0.8305 (mp0) REVERT: F 424 LYS cc_start: 0.8938 (mtmm) cc_final: 0.8470 (mttm) REVERT: F 439 TYR cc_start: 0.7181 (t80) cc_final: 0.5677 (t80) REVERT: F 443 ASN cc_start: 0.7753 (m-40) cc_final: 0.7116 (m-40) REVERT: F 455 GLN cc_start: 0.7834 (tp-100) cc_final: 0.7572 (mp10) REVERT: G 27 HIS cc_start: 0.6818 (m-70) cc_final: 0.6407 (m-70) REVERT: G 63 ASP cc_start: 0.8037 (m-30) cc_final: 0.7647 (m-30) REVERT: G 68 LYS cc_start: 0.7522 (mtmt) cc_final: 0.7166 (mtmt) REVERT: G 90 LEU cc_start: 0.8228 (mm) cc_final: 0.7990 (mp) REVERT: G 92 ILE cc_start: 0.8808 (mt) cc_final: 0.8547 (mt) REVERT: G 94 GLN cc_start: 0.8365 (tp-100) cc_final: 0.8135 (tp-100) REVERT: G 105 LEU cc_start: 0.7844 (tp) cc_final: 0.7643 (tp) REVERT: G 110 LEU cc_start: 0.8679 (mm) cc_final: 0.8169 (pp) REVERT: G 114 GLU cc_start: 0.7848 (mt-10) cc_final: 0.7402 (mt-10) REVERT: G 117 LYS cc_start: 0.7993 (pttm) cc_final: 0.7006 (pttm) REVERT: G 119 GLU cc_start: 0.7906 (pm20) cc_final: 0.7150 (pt0) REVERT: G 122 MET cc_start: 0.7872 (tpp) cc_final: 0.7520 (tpp) REVERT: G 124 ASN cc_start: 0.8616 (m110) cc_final: 0.8406 (m110) REVERT: G 133 ILE cc_start: 0.8450 (mt) cc_final: 0.8091 (tp) REVERT: G 190 GLN cc_start: 0.8477 (tt0) cc_final: 0.8061 (tt0) REVERT: G 191 ARG cc_start: 0.8612 (ttp-170) cc_final: 0.8073 (ttp-110) REVERT: G 222 PHE cc_start: 0.6754 (m-80) cc_final: 0.6457 (m-10) REVERT: G 236 GLU cc_start: 0.7363 (pm20) cc_final: 0.6859 (tm-30) REVERT: G 238 HIS cc_start: 0.7351 (t70) cc_final: 0.6672 (t70) REVERT: G 258 ARG cc_start: 0.6878 (mmp80) cc_final: 0.6557 (mmp80) REVERT: G 267 SER cc_start: 0.8285 (m) cc_final: 0.7571 (p) REVERT: G 268 MET cc_start: 0.7859 (mtp) cc_final: 0.7547 (mtp) REVERT: G 271 GLN cc_start: 0.8300 (mt0) cc_final: 0.7806 (mt0) REVERT: G 284 LEU cc_start: 0.8869 (tp) cc_final: 0.8608 (tp) REVERT: G 285 ARG cc_start: 0.8223 (mmt-90) cc_final: 0.7992 (mmm-85) REVERT: G 289 ASN cc_start: 0.8084 (m110) cc_final: 0.7614 (m110) REVERT: G 290 LYS cc_start: 0.8659 (mtmm) cc_final: 0.8395 (mtmm) REVERT: G 291 VAL cc_start: 0.8711 (m) cc_final: 0.8208 (p) REVERT: G 298 GLN cc_start: 0.8182 (mm-40) cc_final: 0.7699 (mp10) REVERT: G 316 LEU cc_start: 0.7274 (mt) cc_final: 0.6727 (mp) REVERT: G 319 GLU cc_start: 0.8219 (mt-10) cc_final: 0.7359 (pm20) REVERT: G 320 ILE cc_start: 0.8343 (mt) cc_final: 0.7203 (mt) REVERT: G 321 PHE cc_start: 0.8198 (m-80) cc_final: 0.7634 (m-80) REVERT: G 325 ASN cc_start: 0.8036 (m110) cc_final: 0.7541 (m110) REVERT: G 337 VAL cc_start: 0.5660 (t) cc_final: 0.5302 (m) REVERT: G 355 SER cc_start: 0.7577 (t) cc_final: 0.7345 (p) REVERT: G 362 ASP cc_start: 0.7996 (m-30) cc_final: 0.7123 (p0) REVERT: G 363 LEU cc_start: 0.7588 (tp) cc_final: 0.7098 (mt) REVERT: G 371 ARG cc_start: 0.6123 (mtm110) cc_final: 0.5845 (mtm180) REVERT: G 377 LYS cc_start: 0.8444 (ttmt) cc_final: 0.8084 (ttmt) REVERT: G 385 GLU cc_start: 0.8319 (pt0) cc_final: 0.7705 (pp20) REVERT: G 386 ARG cc_start: 0.8289 (mtp85) cc_final: 0.7774 (mtp85) REVERT: G 387 ARG cc_start: 0.8308 (tpt170) cc_final: 0.7797 (tpm170) REVERT: G 394 GLN cc_start: 0.8093 (mp10) cc_final: 0.7881 (mp10) REVERT: G 406 MET cc_start: 0.8156 (mtm) cc_final: 0.7955 (mtm) REVERT: G 409 GLU cc_start: 0.7900 (mm-30) cc_final: 0.7625 (mm-30) REVERT: G 419 LEU cc_start: 0.7976 (mt) cc_final: 0.7584 (mt) REVERT: G 427 GLN cc_start: 0.8055 (tp40) cc_final: 0.7832 (tp40) REVERT: G 432 LYS cc_start: 0.8005 (mtpp) cc_final: 0.7433 (mtpp) REVERT: G 443 LYS cc_start: 0.8651 (ttmt) cc_final: 0.8239 (ttmt) REVERT: G 448 ASP cc_start: 0.7294 (p0) cc_final: 0.6405 (p0) REVERT: G 451 ARG cc_start: 0.7648 (mtm180) cc_final: 0.6892 (mtm180) REVERT: H 42 GLU cc_start: 0.6475 (mt-10) cc_final: 0.6020 (mt-10) REVERT: H 47 GLN cc_start: 0.6960 (mm-40) cc_final: 0.6458 (mm110) REVERT: H 51 ARG cc_start: 0.8716 (mmm-85) cc_final: 0.8293 (mtp85) REVERT: H 60 MET cc_start: 0.7918 (ttp) cc_final: 0.7560 (ttp) REVERT: H 63 ASN cc_start: 0.7661 (m-40) cc_final: 0.7312 (m-40) REVERT: H 99 THR cc_start: 0.6850 (m) cc_final: 0.6619 (p) REVERT: H 108 SER cc_start: 0.7912 (t) cc_final: 0.7156 (p) REVERT: H 117 LEU cc_start: 0.8446 (mt) cc_final: 0.8064 (mt) REVERT: H 139 GLU cc_start: 0.7443 (mt-10) cc_final: 0.7083 (pt0) REVERT: H 161 LYS cc_start: 0.7592 (ptmm) cc_final: 0.7050 (ptmm) REVERT: H 165 MET cc_start: 0.7059 (mtp) cc_final: 0.6685 (mtp) REVERT: H 169 TYR cc_start: 0.6291 (m-80) cc_final: 0.5842 (m-80) REVERT: H 174 LYS cc_start: 0.8512 (mtpp) cc_final: 0.7910 (mtpp) REVERT: H 175 MET cc_start: 0.8141 (tpt) cc_final: 0.7699 (mmt) REVERT: H 177 ASP cc_start: 0.8174 (m-30) cc_final: 0.7912 (m-30) REVERT: H 182 GLU cc_start: 0.8073 (tp30) cc_final: 0.7792 (tm-30) REVERT: H 183 LYS cc_start: 0.8213 (mtpt) cc_final: 0.7719 (mtpt) REVERT: H 206 PHE cc_start: 0.6207 (t80) cc_final: 0.5989 (t80) REVERT: H 212 TYR cc_start: 0.6072 (m-80) cc_final: 0.5682 (m-80) REVERT: H 215 MET cc_start: 0.6678 (mmp) cc_final: 0.6250 (mmp) REVERT: H 232 ARG cc_start: 0.7766 (tmm160) cc_final: 0.7114 (tmt170) REVERT: H 243 GLU cc_start: 0.7164 (mt-10) cc_final: 0.6342 (mt-10) REVERT: H 244 ILE cc_start: 0.8083 (tt) cc_final: 0.7829 (tp) REVERT: H 247 ILE cc_start: 0.8209 (mt) cc_final: 0.7948 (mm) REVERT: H 267 SER cc_start: 0.7769 (t) cc_final: 0.7217 (t) REVERT: H 272 GLN cc_start: 0.8143 (mm110) cc_final: 0.7683 (mm-40) REVERT: H 273 ILE cc_start: 0.8434 (tp) cc_final: 0.7828 (pt) REVERT: H 281 LYS cc_start: 0.8385 (tmtt) cc_final: 0.8157 (tmtt) REVERT: H 294 PHE cc_start: 0.8056 (t80) cc_final: 0.7837 (t80) REVERT: H 300 MET cc_start: 0.7443 (tpp) cc_final: 0.5730 (tpp) REVERT: H 310 ASN cc_start: 0.8167 (m-40) cc_final: 0.7816 (m-40) REVERT: H 333 ARG cc_start: 0.6730 (mtp-110) cc_final: 0.5821 (mtp-110) REVERT: H 357 LYS cc_start: 0.7515 (mmpt) cc_final: 0.7292 (mmpt) REVERT: H 362 GLN cc_start: 0.8507 (mp10) cc_final: 0.8102 (mp10) REVERT: H 382 ASP cc_start: 0.8405 (p0) cc_final: 0.8128 (p0) REVERT: H 389 LYS cc_start: 0.8434 (tttm) cc_final: 0.7876 (ttpp) REVERT: H 397 ARG cc_start: 0.8121 (mtt-85) cc_final: 0.7904 (mpt-90) REVERT: H 405 VAL cc_start: 0.8188 (t) cc_final: 0.7960 (m) REVERT: H 415 ASN cc_start: 0.6929 (t0) cc_final: 0.6726 (t0) REVERT: H 422 ASP cc_start: 0.8109 (m-30) cc_final: 0.7751 (m-30) REVERT: H 424 LYS cc_start: 0.8525 (mmmm) cc_final: 0.8211 (ptpp) REVERT: H 432 ASP cc_start: 0.7147 (p0) cc_final: 0.6594 (p0) REVERT: H 436 SER cc_start: 0.8849 (t) cc_final: 0.8530 (p) REVERT: H 438 LYS cc_start: 0.8518 (ttmt) cc_final: 0.7948 (ttmt) REVERT: H 441 GLN cc_start: 0.8321 (mt0) cc_final: 0.7898 (mt0) REVERT: I 29 HIS cc_start: 0.7990 (p90) cc_final: 0.7426 (p90) REVERT: I 56 GLU cc_start: 0.8049 (mt-10) cc_final: 0.7509 (mm-30) REVERT: I 68 LYS cc_start: 0.8118 (mtmm) cc_final: 0.7867 (ptmt) REVERT: I 102 PHE cc_start: 0.7120 (t80) cc_final: 0.6814 (t80) REVERT: I 110 LEU cc_start: 0.8423 (mm) cc_final: 0.8219 (mm) REVERT: I 122 MET cc_start: 0.7796 (tpt) cc_final: 0.7461 (tpt) REVERT: I 132 ARG cc_start: 0.6602 (ttm-80) cc_final: 0.5885 (ptp-110) REVERT: I 177 LYS cc_start: 0.7368 (tttm) cc_final: 0.7098 (tttm) REVERT: I 187 GLU cc_start: 0.8309 (mt-10) cc_final: 0.7893 (mm-30) REVERT: I 199 VAL cc_start: 0.7041 (t) cc_final: 0.6733 (p) REVERT: I 215 SER cc_start: 0.8446 (t) cc_final: 0.8148 (p) REVERT: I 236 GLU cc_start: 0.7226 (mm-30) cc_final: 0.6564 (mm-30) REVERT: I 239 LYS cc_start: 0.7463 (ptpp) cc_final: 0.7216 (ptpp) REVERT: I 240 LYS cc_start: 0.7161 (ttpp) cc_final: 0.6846 (ttpp) REVERT: I 250 HIS cc_start: 0.7613 (t70) cc_final: 0.6902 (t70) REVERT: I 252 LEU cc_start: 0.8880 (mt) cc_final: 0.8561 (mm) REVERT: I 268 MET cc_start: 0.8196 (mmp) cc_final: 0.7977 (mmp) REVERT: I 269 MET cc_start: 0.7105 (mmp) cc_final: 0.6764 (mmp) REVERT: I 279 GLU cc_start: 0.7749 (pt0) cc_final: 0.7300 (pt0) REVERT: I 283 LYS cc_start: 0.8174 (tttp) cc_final: 0.7756 (ttmm) REVERT: I 285 ARG cc_start: 0.7257 (mtm-85) cc_final: 0.6958 (ttm170) REVERT: I 288 VAL cc_start: 0.8069 (t) cc_final: 0.7808 (p) REVERT: I 289 ASN cc_start: 0.8204 (m-40) cc_final: 0.7876 (m-40) REVERT: I 292 VAL cc_start: 0.8335 (t) cc_final: 0.8072 (p) REVERT: I 294 LYS cc_start: 0.8550 (ttmm) cc_final: 0.8332 (mtpp) REVERT: I 312 GLU cc_start: 0.7020 (mp0) cc_final: 0.6703 (mp0) REVERT: I 317 ASP cc_start: 0.6200 (t0) cc_final: 0.5926 (t0) REVERT: I 319 GLU cc_start: 0.7237 (pm20) cc_final: 0.6809 (pm20) REVERT: I 326 LYS cc_start: 0.7975 (tptp) cc_final: 0.7646 (tptp) REVERT: I 344 MET cc_start: 0.5723 (mmm) cc_final: 0.5223 (mmm) REVERT: I 357 HIS cc_start: 0.6675 (m90) cc_final: 0.6407 (m90) REVERT: I 370 VAL cc_start: 0.8357 (t) cc_final: 0.8061 (p) REVERT: I 391 GLU cc_start: 0.8105 (tt0) cc_final: 0.7315 (tm-30) REVERT: I 396 GLU cc_start: 0.8087 (tp30) cc_final: 0.7670 (tp30) REVERT: I 425 LEU cc_start: 0.8484 (mp) cc_final: 0.7858 (tt) REVERT: J 19 LEU cc_start: 0.7157 (mp) cc_final: 0.6730 (mp) REVERT: J 20 ILE cc_start: 0.7104 (mm) cc_final: 0.6679 (mm) REVERT: J 44 MET cc_start: 0.6997 (mtp) cc_final: 0.6664 (mtp) REVERT: J 47 GLN cc_start: 0.7577 (mm-40) cc_final: 0.6915 (mm-40) REVERT: J 60 MET cc_start: 0.8507 (ttm) cc_final: 0.7570 (tpp) REVERT: J 107 PHE cc_start: 0.7593 (m-80) cc_final: 0.7033 (m-80) REVERT: J 115 GLU cc_start: 0.7672 (tp30) cc_final: 0.7136 (tp30) REVERT: J 118 THR cc_start: 0.8648 (m) cc_final: 0.8394 (p) REVERT: J 123 LYS cc_start: 0.8262 (mmmt) cc_final: 0.7850 (mmmt) REVERT: J 125 ILE cc_start: 0.7998 (mm) cc_final: 0.7070 (tp) REVERT: J 129 ILE cc_start: 0.7736 (mt) cc_final: 0.6956 (pt) REVERT: J 139 GLU cc_start: 0.7781 (tt0) cc_final: 0.7296 (tt0) REVERT: J 144 GLN cc_start: 0.7996 (tt0) cc_final: 0.7589 (tt0) REVERT: J 145 ILE cc_start: 0.7998 (mp) cc_final: 0.7664 (mp) REVERT: J 175 MET cc_start: 0.8373 (mmp) cc_final: 0.7900 (mmm) REVERT: J 241 LEU cc_start: 0.8456 (mt) cc_final: 0.8189 (mt) REVERT: J 242 HIS cc_start: 0.7460 (t-90) cc_final: 0.6930 (t-90) REVERT: J 243 GLU cc_start: 0.7259 (mt-10) cc_final: 0.6696 (mt-10) REVERT: J 244 ILE cc_start: 0.7950 (pt) cc_final: 0.7683 (pt) REVERT: J 252 GLN cc_start: 0.7662 (tp40) cc_final: 0.7350 (tp-100) REVERT: J 258 PHE cc_start: 0.7399 (m-80) cc_final: 0.7108 (m-80) REVERT: J 266 ARG cc_start: 0.6984 (mtm-85) cc_final: 0.6483 (mtm-85) REVERT: J 271 ASP cc_start: 0.7670 (m-30) cc_final: 0.7329 (m-30) REVERT: J 276 LYS cc_start: 0.8137 (mptt) cc_final: 0.7734 (tptt) REVERT: J 294 PHE cc_start: 0.6675 (t80) cc_final: 0.6092 (t80) REVERT: J 306 PHE cc_start: 0.7882 (m-80) cc_final: 0.7567 (m-80) REVERT: J 309 ILE cc_start: 0.8526 (mt) cc_final: 0.8312 (mm) REVERT: J 311 ARG cc_start: 0.7770 (tpt-90) cc_final: 0.6715 (tpt-90) REVERT: J 314 GLU cc_start: 0.7817 (mt-10) cc_final: 0.7329 (mt-10) REVERT: J 315 ASP cc_start: 0.8090 (m-30) cc_final: 0.7860 (m-30) REVERT: J 337 TYR cc_start: 0.8032 (p90) cc_final: 0.7684 (p90) REVERT: J 338 LYS cc_start: 0.8378 (ttmt) cc_final: 0.8077 (tttt) REVERT: J 358 SER cc_start: 0.7735 (t) cc_final: 0.7182 (m) REVERT: J 361 GLU cc_start: 0.7912 (pt0) cc_final: 0.7633 (pt0) REVERT: J 365 LYS cc_start: 0.8431 (pttp) cc_final: 0.8165 (ttpp) REVERT: J 374 GLU cc_start: 0.7610 (tp30) cc_final: 0.7067 (tp30) REVERT: J 378 GLU cc_start: 0.7028 (mp0) cc_final: 0.6600 (mp0) REVERT: J 389 LYS cc_start: 0.7727 (ttpp) cc_final: 0.7315 (tptt) REVERT: J 390 THR cc_start: 0.8547 (m) cc_final: 0.8180 (p) REVERT: J 393 GLU cc_start: 0.7762 (mt-10) cc_final: 0.7379 (mt-10) REVERT: J 402 LEU cc_start: 0.8002 (mt) cc_final: 0.7611 (mt) REVERT: J 414 LYS cc_start: 0.8498 (mmmt) cc_final: 0.8196 (mmmt) REVERT: J 430 PHE cc_start: 0.6993 (m-80) cc_final: 0.6616 (m-80) REVERT: J 437 VAL cc_start: 0.8381 (t) cc_final: 0.8130 (t) REVERT: J 440 VAL cc_start: 0.7963 (t) cc_final: 0.7617 (m) REVERT: J 450 ASP cc_start: 0.7858 (t70) cc_final: 0.7049 (t0) REVERT: J 451 GLN cc_start: 0.7862 (mm-40) cc_final: 0.7542 (mm-40) REVERT: K 117 MET cc_start: 0.6700 (ptt) cc_final: 0.6360 (pmm) REVERT: K 119 GLU cc_start: 0.8192 (tt0) cc_final: 0.7955 (tt0) REVERT: K 182 LYS cc_start: 0.8682 (ptmm) cc_final: 0.8361 (pptt) REVERT: K 467 TYR cc_start: 0.7544 (m-80) cc_final: 0.6762 (m-80) REVERT: K 471 LYS cc_start: 0.8780 (pttp) cc_final: 0.7986 (tmtt) REVERT: K 513 LYS cc_start: 0.9195 (tmtt) cc_final: 0.8923 (tmtt) REVERT: K 545 THR cc_start: 0.8068 (m) cc_final: 0.7616 (p) REVERT: K 609 PHE cc_start: 0.7518 (t80) cc_final: 0.7085 (t80) REVERT: K 618 MET cc_start: 0.7799 (ptp) cc_final: 0.7338 (tmm) REVERT: Q 34 LEU cc_start: 0.8858 (tp) cc_final: 0.8313 (tp) REVERT: Q 62 GLU cc_start: 0.8380 (tp30) cc_final: 0.7427 (tp30) REVERT: Q 66 LEU cc_start: 0.8318 (mt) cc_final: 0.7977 (mt) REVERT: Q 76 LYS cc_start: 0.7935 (mttt) cc_final: 0.7696 (mttt) REVERT: Q 84 LEU cc_start: 0.8181 (mt) cc_final: 0.7970 (mt) REVERT: Q 85 GLN cc_start: 0.7524 (tm-30) cc_final: 0.7294 (tm-30) REVERT: Q 94 LEU cc_start: 0.8269 (mm) cc_final: 0.7915 (mp) REVERT: Q 101 VAL cc_start: 0.8629 (t) cc_final: 0.7938 (t) REVERT: Q 105 GLN cc_start: 0.7706 (mp10) cc_final: 0.7232 (mp10) REVERT: Q 115 ASN cc_start: 0.8055 (m-40) cc_final: 0.7715 (m-40) REVERT: R 51 THR cc_start: 0.8124 (p) cc_final: 0.7844 (t) REVERT: R 57 ILE cc_start: 0.8512 (tt) cc_final: 0.7852 (pt) REVERT: R 60 LYS cc_start: 0.8682 (tppp) cc_final: 0.8396 (tppp) REVERT: R 62 MET cc_start: 0.8743 (mmp) cc_final: 0.8446 (mmp) REVERT: R 68 PHE cc_start: 0.8399 (t80) cc_final: 0.8093 (t80) REVERT: R 73 PHE cc_start: 0.8915 (t80) cc_final: 0.8616 (t80) REVERT: R 95 ARG cc_start: 0.8437 (ttt-90) cc_final: 0.8065 (ttt-90) REVERT: R 112 HIS cc_start: 0.7900 (m90) cc_final: 0.7319 (m90) REVERT: R 119 ARG cc_start: 0.8801 (mtt-85) cc_final: 0.8201 (mtt-85) REVERT: S 26 PHE cc_start: 0.8227 (m-10) cc_final: 0.7783 (m-10) REVERT: S 58 TYR cc_start: 0.7966 (t80) cc_final: 0.7574 (t80) REVERT: S 76 LYS cc_start: 0.7490 (mmmt) cc_final: 0.7163 (tptt) REVERT: S 84 LEU cc_start: 0.8166 (tt) cc_final: 0.7797 (tt) REVERT: S 86 LEU cc_start: 0.8968 (mm) cc_final: 0.8655 (mt) REVERT: S 88 ILE cc_start: 0.8289 (mp) cc_final: 0.8055 (mp) REVERT: S 105 GLN cc_start: 0.6678 (mp10) cc_final: 0.6148 (mp10) REVERT: S 109 LEU cc_start: 0.8681 (mm) cc_final: 0.8416 (mm) REVERT: T 46 LYS cc_start: 0.9045 (mttt) cc_final: 0.8342 (mttt) REVERT: T 50 GLN cc_start: 0.8664 (mt0) cc_final: 0.8250 (mt0) REVERT: T 60 LYS cc_start: 0.8047 (tptp) cc_final: 0.7388 (tptp) REVERT: T 62 MET cc_start: 0.8310 (mmt) cc_final: 0.7907 (mmt) REVERT: T 70 ASN cc_start: 0.7943 (m110) cc_final: 0.7221 (m110) REVERT: T 74 GLU cc_start: 0.8500 (mt-10) cc_final: 0.8284 (mt-10) REVERT: T 78 THR cc_start: 0.8830 (p) cc_final: 0.8514 (p) REVERT: T 82 LYS cc_start: 0.8787 (mttp) cc_final: 0.8417 (mttp) REVERT: T 89 LYS cc_start: 0.7620 (mmmt) cc_final: 0.7202 (mmmt) REVERT: T 95 ARG cc_start: 0.8604 (ttt90) cc_final: 0.7941 (ttt90) REVERT: T 98 GLN cc_start: 0.8137 (tt0) cc_final: 0.7099 (tp40) REVERT: T 102 ARG cc_start: 0.8401 (mmt180) cc_final: 0.7606 (mmt180) REVERT: T 111 LYS cc_start: 0.8577 (ttpt) cc_final: 0.8368 (ttpt) REVERT: T 123 LYS cc_start: 0.8157 (ttpp) cc_final: 0.7846 (ttpp) REVERT: U 52 ARG cc_start: 0.8221 (ptp90) cc_final: 0.7218 (ptp90) REVERT: U 70 LEU cc_start: 0.8291 (mp) cc_final: 0.7953 (mm) REVERT: U 82 LEU cc_start: 0.8256 (mt) cc_final: 0.7835 (mt) REVERT: U 93 GLN cc_start: 0.8242 (tt0) cc_final: 0.7734 (tm-30) REVERT: U 108 ASN cc_start: 0.8458 (t0) cc_final: 0.8191 (t0) REVERT: U 120 MET cc_start: 0.6542 (mtt) cc_final: 0.6245 (mtt) REVERT: U 125 GLN cc_start: 0.8044 (mt0) cc_final: 0.7813 (mt0) REVERT: U 126 LEU cc_start: 0.8517 (tp) cc_final: 0.8278 (tp) REVERT: U 129 ARG cc_start: 0.7968 (ttt90) cc_final: 0.7299 (ttt90) REVERT: V 52 GLU cc_start: 0.7409 (mp0) cc_final: 0.7110 (mp0) REVERT: V 55 ARG cc_start: 0.8257 (mtt180) cc_final: 0.7985 (mtt180) REVERT: V 59 LYS cc_start: 0.8606 (tptm) cc_final: 0.7877 (tttp) REVERT: V 61 PHE cc_start: 0.8351 (t80) cc_final: 0.8029 (t80) REVERT: V 63 GLU cc_start: 0.8545 (mt-10) cc_final: 0.7846 (mt-10) REVERT: V 64 ASN cc_start: 0.8272 (m-40) cc_final: 0.7890 (m-40) REVERT: V 66 ILE cc_start: 0.8622 (mt) cc_final: 0.8257 (tt) REVERT: V 74 GLU cc_start: 0.8528 (mt-10) cc_final: 0.8163 (mt-10) REVERT: V 84 MET cc_start: 0.7749 (mmp) cc_final: 0.7481 (mmp) REVERT: V 96 THR cc_start: 0.7830 (m) cc_final: 0.7253 (p) REVERT: V 98 TYR cc_start: 0.7563 (m-80) cc_final: 0.7279 (m-80) REVERT: W 52 ARG cc_start: 0.8093 (mpt180) cc_final: 0.7694 (mpt180) REVERT: W 56 LYS cc_start: 0.7804 (mttt) cc_final: 0.7509 (mttt) REVERT: W 68 GLN cc_start: 0.8682 (tt0) cc_final: 0.7639 (tt0) REVERT: W 69 ARG cc_start: 0.8463 (mtm180) cc_final: 0.7999 (mtm180) REVERT: W 72 ARG cc_start: 0.8508 (mtt-85) cc_final: 0.7821 (mtm-85) REVERT: W 74 ILE cc_start: 0.8903 (mt) cc_final: 0.8374 (mt) REVERT: W 78 PHE cc_start: 0.7302 (m-80) cc_final: 0.6722 (m-80) REVERT: W 90 MET cc_start: 0.7332 (mmp) cc_final: 0.7037 (mmp) REVERT: W 97 GLU cc_start: 0.8524 (mt-10) cc_final: 0.7969 (mt-10) REVERT: W 103 LEU cc_start: 0.8344 (mm) cc_final: 0.8107 (mm) REVERT: W 115 LYS cc_start: 0.8750 (mptt) cc_final: 0.8459 (mptt) REVERT: W 126 LEU cc_start: 0.9037 (tp) cc_final: 0.8729 (tp) REVERT: W 128 ARG cc_start: 0.8587 (ttt90) cc_final: 0.8020 (ttt90) REVERT: W 129 ARG cc_start: 0.8650 (tmt-80) cc_final: 0.8026 (tmt-80) REVERT: W 130 ILE cc_start: 0.9282 (mm) cc_final: 0.8807 (mm) REVERT: X 27 GLN cc_start: 0.8202 (tp-100) cc_final: 0.7834 (tp-100) REVERT: X 39 ARG cc_start: 0.8367 (mmt180) cc_final: 0.8040 (tpp-160) REVERT: X 52 GLU cc_start: 0.7926 (tm-30) cc_final: 0.7494 (tm-30) REVERT: X 59 LYS cc_start: 0.8911 (pttt) cc_final: 0.8287 (pttt) REVERT: X 64 ASN cc_start: 0.8889 (m-40) cc_final: 0.8389 (m110) REVERT: X 67 ARG cc_start: 0.8515 (ttp-110) cc_final: 0.8244 (ttp-110) REVERT: X 75 HIS cc_start: 0.8360 (t70) cc_final: 0.6579 (t70) REVERT: X 91 LYS cc_start: 0.9005 (tmtt) cc_final: 0.8499 (tmtt) REVERT: X 92 ARG cc_start: 0.8529 (tpt90) cc_final: 0.8260 (mmm160) REVERT: X 93 GLN cc_start: 0.8272 (tp-100) cc_final: 0.7931 (tp-100) outliers start: 0 outliers final: 0 residues processed: 1749 average time/residue: 0.6778 time to fit residues: 1878.7625 Evaluate side-chains 1678 residues out of total 4663 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1678 time to evaluate : 5.423 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 562 random chunks: chunk 492 optimal weight: 5.9990 chunk 518 optimal weight: 10.0000 chunk 473 optimal weight: 5.9990 chunk 504 optimal weight: 0.5980 chunk 303 optimal weight: 5.9990 chunk 219 optimal weight: 0.9980 chunk 396 optimal weight: 10.0000 chunk 154 optimal weight: 1.9990 chunk 456 optimal weight: 2.9990 chunk 477 optimal weight: 4.9990 chunk 503 optimal weight: 0.9980 overall best weight: 1.5184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 811 HIS ** A 994 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 246 ASN C 352 ASN ** C 430 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 106 ASN E 29 HIS ** F 242 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 238 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 256 ASN ** G 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 408 GLN H 455 GLN I 417 GLN ** I 440 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 49 GLN ** J 299 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 32 HIS ** T 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 39 HIS ** U 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 25 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6845 moved from start: 0.4161 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 51389 Z= 0.252 Angle : 0.673 11.879 70958 Z= 0.363 Chirality : 0.043 0.271 8159 Planarity : 0.005 0.116 7761 Dihedral : 23.081 179.550 9801 Min Nonbonded Distance : 1.802 Molprobity Statistics. All-atom Clashscore : 13.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.40 % Favored : 96.60 % Rotamer: Outliers : 0.00 % Allowed : 0.56 % Favored : 99.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.26 (0.11), residues: 5263 helix: 0.96 (0.10), residues: 2577 sheet: -0.13 (0.19), residues: 725 loop : -0.65 (0.14), residues: 1961 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP A 706 HIS 0.017 0.001 HIS S 83 PHE 0.022 0.002 PHE A1136 TYR 0.034 0.002 TYR R 86 ARG 0.013 0.001 ARG E 23 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1741 residues out of total 4663 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1741 time to evaluate : 5.199 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: A 702 GLN cc_start: 0.8413 (mt0) cc_final: 0.8062 (mt0) REVERT: A 713 ASN cc_start: 0.8791 (m-40) cc_final: 0.8573 (m-40) REVERT: A 729 ILE cc_start: 0.8683 (tt) cc_final: 0.8213 (pt) REVERT: A 737 TYR cc_start: 0.8491 (t80) cc_final: 0.8045 (t80) REVERT: A 738 LEU cc_start: 0.8953 (mm) cc_final: 0.8621 (mm) REVERT: A 745 TRP cc_start: 0.7847 (m-10) cc_final: 0.7446 (m-10) REVERT: A 748 HIS cc_start: 0.8144 (m-70) cc_final: 0.7053 (m-70) REVERT: A 751 VAL cc_start: 0.7137 (t) cc_final: 0.6635 (p) REVERT: A 760 TRP cc_start: 0.8241 (m100) cc_final: 0.7890 (m100) REVERT: A 761 GLU cc_start: 0.8570 (tm-30) cc_final: 0.7664 (tm-30) REVERT: A 762 MET cc_start: 0.8548 (tmm) cc_final: 0.8340 (tmm) REVERT: A 765 LYS cc_start: 0.8831 (mmpt) cc_final: 0.8096 (mtmm) REVERT: A 774 LEU cc_start: 0.8293 (mm) cc_final: 0.8031 (mt) REVERT: A 784 LYS cc_start: 0.8712 (pttp) cc_final: 0.8222 (ptpp) REVERT: A 787 ARG cc_start: 0.7786 (mmm160) cc_final: 0.7201 (tpt170) REVERT: A 808 GLN cc_start: 0.8413 (tp-100) cc_final: 0.7835 (tp-100) REVERT: A 809 ASP cc_start: 0.7643 (t0) cc_final: 0.7337 (t0) REVERT: A 824 ASP cc_start: 0.7717 (t0) cc_final: 0.7143 (t0) REVERT: A 825 GLU cc_start: 0.8943 (mm-30) cc_final: 0.8118 (mm-30) REVERT: A 828 ASN cc_start: 0.8717 (m110) cc_final: 0.8393 (m110) REVERT: A 837 TRP cc_start: 0.8037 (t60) cc_final: 0.7832 (t60) REVERT: A 863 LEU cc_start: 0.8809 (mp) cc_final: 0.8594 (mp) REVERT: A 866 LEU cc_start: 0.9106 (mt) cc_final: 0.8687 (pp) REVERT: A 941 MET cc_start: 0.4796 (tpt) cc_final: 0.4037 (tpt) REVERT: A 947 HIS cc_start: 0.7173 (m90) cc_final: 0.6670 (m90) REVERT: A 955 LYS cc_start: 0.8558 (tppt) cc_final: 0.8255 (tptp) REVERT: A 961 TYR cc_start: 0.8066 (t80) cc_final: 0.6796 (t80) REVERT: A 965 MET cc_start: 0.8078 (ptp) cc_final: 0.7237 (ptp) REVERT: A 985 CYS cc_start: 0.9089 (m) cc_final: 0.8451 (p) REVERT: A 995 HIS cc_start: 0.7654 (t70) cc_final: 0.7321 (t-90) REVERT: A 1000 GLU cc_start: 0.8372 (tt0) cc_final: 0.7612 (tm-30) REVERT: A 1002 ARG cc_start: 0.8112 (tpt90) cc_final: 0.7906 (tpm170) REVERT: A 1017 ASP cc_start: 0.7682 (m-30) cc_final: 0.7370 (m-30) REVERT: A 1023 ARG cc_start: 0.8069 (ttp-110) cc_final: 0.7750 (ttp-110) REVERT: A 1027 LYS cc_start: 0.8724 (ttmm) cc_final: 0.8188 (mmtm) REVERT: A 1042 PHE cc_start: 0.7518 (t80) cc_final: 0.7228 (t80) REVERT: A 1047 PHE cc_start: 0.7862 (p90) cc_final: 0.7329 (p90) REVERT: A 1049 LEU cc_start: 0.7670 (mm) cc_final: 0.7229 (mt) REVERT: A 1052 LYS cc_start: 0.7857 (mtmt) cc_final: 0.7467 (ptpt) REVERT: A 1069 LYS cc_start: 0.8571 (tmtt) cc_final: 0.8074 (tptt) REVERT: A 1070 ASN cc_start: 0.7538 (m110) cc_final: 0.7185 (m110) REVERT: A 1073 GLU cc_start: 0.8561 (tt0) cc_final: 0.7954 (tt0) REVERT: A 1106 TYR cc_start: 0.8192 (t80) cc_final: 0.7815 (t80) REVERT: A 1113 GLU cc_start: 0.8616 (tm-30) cc_final: 0.7439 (tm-30) REVERT: A 1117 ASP cc_start: 0.8195 (t0) cc_final: 0.7459 (m-30) REVERT: A 1123 LYS cc_start: 0.7890 (pptt) cc_final: 0.7289 (ttmm) REVERT: A 1127 LYS cc_start: 0.8322 (tttp) cc_final: 0.7805 (ttpp) REVERT: A 1132 ARG cc_start: 0.6782 (mmt180) cc_final: 0.6398 (mmt180) REVERT: A 1136 PHE cc_start: 0.6169 (m-80) cc_final: 0.5528 (m-80) REVERT: A 1169 ARG cc_start: 0.7843 (mtt-85) cc_final: 0.7515 (mtp85) REVERT: A 1186 SER cc_start: 0.8188 (m) cc_final: 0.7965 (p) REVERT: A 1194 LYS cc_start: 0.8599 (mttm) cc_final: 0.8001 (mtpp) REVERT: A 1195 LEU cc_start: 0.8639 (tp) cc_final: 0.8127 (mt) REVERT: A 1202 ASP cc_start: 0.6640 (p0) cc_final: 0.5767 (t0) REVERT: A 1214 MET cc_start: 0.8501 (mtt) cc_final: 0.8145 (tpp) REVERT: A 1215 GLN cc_start: 0.7846 (tm-30) cc_final: 0.7431 (tm-30) REVERT: A 1228 GLN cc_start: 0.8162 (mt0) cc_final: 0.7524 (mt0) REVERT: A 1238 LYS cc_start: 0.8598 (ptpt) cc_final: 0.8195 (ptpp) REVERT: A 1239 SER cc_start: 0.8479 (m) cc_final: 0.8081 (m) REVERT: A 1240 LEU cc_start: 0.8116 (mm) cc_final: 0.7685 (tp) REVERT: A 1247 LYS cc_start: 0.8750 (mtmt) cc_final: 0.8277 (mmtt) REVERT: A 1254 LEU cc_start: 0.9115 (mt) cc_final: 0.8631 (pp) REVERT: A 1282 LEU cc_start: 0.8462 (mt) cc_final: 0.8225 (tp) REVERT: A 1347 MET cc_start: 0.8567 (tpp) cc_final: 0.7145 (tpp) REVERT: A 1349 LYS cc_start: 0.8606 (tttt) cc_final: 0.7981 (mttt) REVERT: A 1350 GLN cc_start: 0.8994 (mt0) cc_final: 0.8296 (mt0) REVERT: A 1351 CYS cc_start: 0.9203 (m) cc_final: 0.8431 (m) REVERT: A 1353 ASP cc_start: 0.8506 (m-30) cc_final: 0.8252 (m-30) REVERT: B 204 MET cc_start: 0.7419 (tmm) cc_final: 0.7083 (tmm) REVERT: B 732 GLU cc_start: 0.8186 (mp0) cc_final: 0.7758 (mp0) REVERT: C 47 LYS cc_start: 0.8779 (tppp) cc_final: 0.8482 (tppp) REVERT: C 59 ARG cc_start: 0.7767 (mtt90) cc_final: 0.7147 (tpp80) REVERT: C 106 MET cc_start: 0.7027 (mmm) cc_final: 0.6619 (mmm) REVERT: C 114 HIS cc_start: 0.8875 (m90) cc_final: 0.8608 (m90) REVERT: C 124 GLU cc_start: 0.7478 (pp20) cc_final: 0.6796 (tm-30) REVERT: C 148 ARG cc_start: 0.7942 (ptm-80) cc_final: 0.7529 (ptm-80) REVERT: C 238 MET cc_start: 0.6079 (mtp) cc_final: 0.5690 (mtp) REVERT: C 239 MET cc_start: 0.6172 (tmm) cc_final: 0.5527 (tmm) REVERT: C 241 GLU cc_start: 0.7154 (mm-30) cc_final: 0.6797 (mp0) REVERT: C 247 ASN cc_start: 0.8621 (m110) cc_final: 0.8324 (m110) REVERT: C 249 LYS cc_start: 0.7922 (ttpp) cc_final: 0.7679 (ttpp) REVERT: C 250 GLU cc_start: 0.7948 (tt0) cc_final: 0.7478 (tm-30) REVERT: C 255 VAL cc_start: 0.7155 (t) cc_final: 0.6741 (t) REVERT: C 269 LYS cc_start: 0.8587 (tppt) cc_final: 0.8343 (tppt) REVERT: C 278 ASP cc_start: 0.7697 (t70) cc_final: 0.7334 (t0) REVERT: C 311 PHE cc_start: 0.7288 (p90) cc_final: 0.6980 (p90) REVERT: C 335 LEU cc_start: 0.7948 (mt) cc_final: 0.7731 (mt) REVERT: C 340 MET cc_start: 0.4091 (mmp) cc_final: 0.3787 (mmp) REVERT: C 346 ARG cc_start: 0.7641 (ptp-170) cc_final: 0.7260 (ttm170) REVERT: C 365 PHE cc_start: 0.7903 (t80) cc_final: 0.7195 (t80) REVERT: C 368 ARG cc_start: 0.8548 (mmm160) cc_final: 0.8101 (mmm-85) REVERT: C 372 GLU cc_start: 0.8706 (mm-30) cc_final: 0.7756 (mm-30) REVERT: C 375 ARG cc_start: 0.8237 (ttm110) cc_final: 0.7069 (mtm-85) REVERT: C 397 TRP cc_start: 0.7458 (t60) cc_final: 0.7193 (t60) REVERT: C 405 LYS cc_start: 0.8352 (ptpt) cc_final: 0.7963 (ptpt) REVERT: C 430 HIS cc_start: 0.7880 (m90) cc_final: 0.7445 (m90) REVERT: D 1 MET cc_start: 0.4846 (tpp) cc_final: 0.4524 (tpp) REVERT: D 52 SER cc_start: 0.7747 (t) cc_final: 0.7249 (m) REVERT: D 97 GLN cc_start: 0.8371 (tm-30) cc_final: 0.8094 (tm-30) REVERT: D 101 ARG cc_start: 0.8152 (ttt-90) cc_final: 0.7748 (ttt-90) REVERT: D 103 MET cc_start: 0.7445 (ttm) cc_final: 0.7099 (tpt) REVERT: D 206 ARG cc_start: 0.7624 (ptm160) cc_final: 0.7109 (ptm-80) REVERT: D 207 ASN cc_start: 0.8385 (t0) cc_final: 0.7734 (p0) REVERT: D 219 LEU cc_start: 0.7569 (mp) cc_final: 0.7345 (mp) REVERT: D 220 MET cc_start: 0.8023 (pmm) cc_final: 0.7411 (pmm) REVERT: D 261 ASN cc_start: 0.6450 (m-40) cc_final: 0.6235 (m-40) REVERT: E 31 LYS cc_start: 0.8559 (mmtm) cc_final: 0.8073 (mmtp) REVERT: E 55 ARG cc_start: 0.8673 (mtm-85) cc_final: 0.8023 (mtt180) REVERT: E 58 CYS cc_start: 0.8180 (m) cc_final: 0.7645 (m) REVERT: E 111 TYR cc_start: 0.7906 (m-80) cc_final: 0.7596 (m-10) REVERT: E 136 THR cc_start: 0.7832 (t) cc_final: 0.7504 (t) REVERT: E 140 TYR cc_start: 0.7218 (m-10) cc_final: 0.6888 (m-80) REVERT: E 147 LEU cc_start: 0.8210 (mt) cc_final: 0.7768 (mt) REVERT: E 171 LYS cc_start: 0.7496 (ttpp) cc_final: 0.7276 (ttpp) REVERT: E 177 LYS cc_start: 0.6770 (ttmm) cc_final: 0.6449 (ttpt) REVERT: E 187 GLU cc_start: 0.8635 (tt0) cc_final: 0.7908 (tt0) REVERT: E 188 SER cc_start: 0.8493 (m) cc_final: 0.8221 (p) REVERT: E 190 GLN cc_start: 0.8160 (tp-100) cc_final: 0.7725 (tp-100) REVERT: E 192 GLU cc_start: 0.7977 (tp30) cc_final: 0.7669 (tp30) REVERT: E 195 SER cc_start: 0.6957 (m) cc_final: 0.6604 (p) REVERT: E 210 LYS cc_start: 0.7737 (tptt) cc_final: 0.7323 (tmtt) REVERT: E 211 ARG cc_start: 0.7611 (ttp80) cc_final: 0.6756 (tmm-80) REVERT: E 218 TYR cc_start: 0.7192 (m-10) cc_final: 0.6739 (m-10) REVERT: E 239 LYS cc_start: 0.7436 (mttp) cc_final: 0.6952 (mmtm) REVERT: E 241 LYS cc_start: 0.7952 (ttmt) cc_final: 0.7538 (ttmt) REVERT: E 269 MET cc_start: 0.8277 (mtm) cc_final: 0.7804 (ttm) REVERT: E 283 LYS cc_start: 0.8919 (mtmt) cc_final: 0.8400 (mtmt) REVERT: E 286 GLN cc_start: 0.7928 (tm-30) cc_final: 0.7554 (tm-30) REVERT: E 287 GLU cc_start: 0.8310 (mm-30) cc_final: 0.7876 (mm-30) REVERT: E 291 VAL cc_start: 0.8338 (t) cc_final: 0.8072 (p) REVERT: E 294 LYS cc_start: 0.8441 (mttm) cc_final: 0.7944 (mttm) REVERT: E 312 GLU cc_start: 0.7036 (mm-30) cc_final: 0.6619 (mm-30) REVERT: E 319 GLU cc_start: 0.8115 (mt-10) cc_final: 0.7912 (mt-10) REVERT: E 332 ILE cc_start: 0.8330 (tp) cc_final: 0.7914 (mm) REVERT: E 344 MET cc_start: 0.7196 (mmm) cc_final: 0.6608 (tpt) REVERT: E 364 ILE cc_start: 0.7850 (tp) cc_final: 0.7583 (tp) REVERT: E 369 ILE cc_start: 0.8335 (mt) cc_final: 0.7998 (tp) REVERT: E 380 ILE cc_start: 0.8649 (mt) cc_final: 0.8355 (pt) REVERT: E 394 GLN cc_start: 0.7526 (mt0) cc_final: 0.7068 (mt0) REVERT: E 397 SER cc_start: 0.8643 (m) cc_final: 0.8363 (m) REVERT: E 414 TYR cc_start: 0.7638 (t80) cc_final: 0.7024 (t80) REVERT: E 418 LEU cc_start: 0.7877 (mm) cc_final: 0.7665 (mm) REVERT: E 419 LEU cc_start: 0.8894 (mt) cc_final: 0.8670 (mt) REVERT: E 422 CYS cc_start: 0.8126 (m) cc_final: 0.7827 (m) REVERT: E 427 GLN cc_start: 0.7876 (tp40) cc_final: 0.7650 (tp40) REVERT: E 443 LYS cc_start: 0.8371 (tttt) cc_final: 0.8031 (tptm) REVERT: F 44 MET cc_start: 0.7375 (mtp) cc_final: 0.6738 (mtp) REVERT: F 51 ARG cc_start: 0.8535 (ttm110) cc_final: 0.8318 (ttm110) REVERT: F 52 ARG cc_start: 0.8743 (ttt90) cc_final: 0.8208 (tpp80) REVERT: F 86 MET cc_start: 0.7355 (mmp) cc_final: 0.6463 (mmp) REVERT: F 90 GLN cc_start: 0.8120 (mm-40) cc_final: 0.7535 (mm110) REVERT: F 94 LYS cc_start: 0.8625 (mmtt) cc_final: 0.8205 (mmtt) REVERT: F 113 LYS cc_start: 0.8691 (mtmt) cc_final: 0.8397 (mtmt) REVERT: F 119 GLN cc_start: 0.7559 (tp-100) cc_final: 0.7156 (tp-100) REVERT: F 122 ARG cc_start: 0.7307 (mtp180) cc_final: 0.6896 (mtp-110) REVERT: F 129 ILE cc_start: 0.8254 (mt) cc_final: 0.7916 (mm) REVERT: F 142 GLU cc_start: 0.6338 (tm-30) cc_final: 0.5948 (tm-30) REVERT: F 198 LYS cc_start: 0.7813 (mmmt) cc_final: 0.7294 (mmmm) REVERT: F 215 MET cc_start: 0.3800 (ttt) cc_final: 0.3528 (ttt) REVERT: F 243 GLU cc_start: 0.7861 (mt-10) cc_final: 0.7417 (mt-10) REVERT: F 247 ILE cc_start: 0.7973 (mt) cc_final: 0.7730 (mm) REVERT: F 255 LEU cc_start: 0.8903 (mt) cc_final: 0.8663 (mt) REVERT: F 268 GLU cc_start: 0.8114 (pm20) cc_final: 0.7543 (pm20) REVERT: F 272 GLN cc_start: 0.8026 (mm-40) cc_final: 0.7706 (mm-40) REVERT: F 275 THR cc_start: 0.8469 (m) cc_final: 0.8098 (p) REVERT: F 283 GLU cc_start: 0.8198 (tt0) cc_final: 0.7644 (tp30) REVERT: F 295 ILE cc_start: 0.7473 (mt) cc_final: 0.7004 (tt) REVERT: F 297 GLU cc_start: 0.7440 (mm-30) cc_final: 0.7125 (mm-30) REVERT: F 300 MET cc_start: 0.7697 (mmp) cc_final: 0.7390 (mmm) REVERT: F 302 ASP cc_start: 0.6719 (t0) cc_final: 0.6128 (t0) REVERT: F 311 ARG cc_start: 0.8278 (mtp85) cc_final: 0.7634 (mmm160) REVERT: F 322 MET cc_start: 0.7049 (ptp) cc_final: 0.6337 (pmm) REVERT: F 331 LYS cc_start: 0.8333 (mtmt) cc_final: 0.8037 (mtmt) REVERT: F 365 LYS cc_start: 0.8709 (ttmm) cc_final: 0.8083 (ttmm) REVERT: F 371 ARG cc_start: 0.8753 (mmm160) cc_final: 0.7929 (mmp-170) REVERT: F 373 GLN cc_start: 0.8854 (mt0) cc_final: 0.8634 (mt0) REVERT: F 384 LEU cc_start: 0.8255 (tp) cc_final: 0.7972 (tp) REVERT: F 385 ASP cc_start: 0.8351 (m-30) cc_final: 0.8137 (m-30) REVERT: F 397 ARG cc_start: 0.7872 (mtm-85) cc_final: 0.7534 (mtt180) REVERT: F 407 GLN cc_start: 0.8173 (tm-30) cc_final: 0.7266 (tm-30) REVERT: F 411 MET cc_start: 0.8303 (mmm) cc_final: 0.7315 (mmm) REVERT: F 421 GLU cc_start: 0.8668 (pm20) cc_final: 0.7921 (mp0) REVERT: F 424 LYS cc_start: 0.8948 (mtmm) cc_final: 0.8367 (mttm) REVERT: F 439 TYR cc_start: 0.7255 (t80) cc_final: 0.5831 (t80) REVERT: F 443 ASN cc_start: 0.7856 (m-40) cc_final: 0.7199 (m-40) REVERT: F 455 GLN cc_start: 0.7879 (tp-100) cc_final: 0.7645 (mp10) REVERT: G 68 LYS cc_start: 0.7404 (mtmt) cc_final: 0.7084 (mtmt) REVERT: G 90 LEU cc_start: 0.8279 (mm) cc_final: 0.8073 (mp) REVERT: G 92 ILE cc_start: 0.8819 (mt) cc_final: 0.8595 (mt) REVERT: G 105 LEU cc_start: 0.7959 (tp) cc_final: 0.7727 (tp) REVERT: G 114 GLU cc_start: 0.7859 (mt-10) cc_final: 0.7373 (mt-10) REVERT: G 117 LYS cc_start: 0.8036 (pttm) cc_final: 0.6872 (pttm) REVERT: G 122 MET cc_start: 0.7870 (tpp) cc_final: 0.7656 (tpp) REVERT: G 133 ILE cc_start: 0.8449 (mt) cc_final: 0.7938 (tp) REVERT: G 135 GLU cc_start: 0.7798 (pm20) cc_final: 0.7533 (pm20) REVERT: G 190 GLN cc_start: 0.8502 (tt0) cc_final: 0.8075 (tt0) REVERT: G 191 ARG cc_start: 0.8660 (ttp-170) cc_final: 0.8100 (ttp-110) REVERT: G 222 PHE cc_start: 0.6752 (m-80) cc_final: 0.6486 (m-10) REVERT: G 236 GLU cc_start: 0.7319 (pm20) cc_final: 0.6867 (tm-30) REVERT: G 238 HIS cc_start: 0.7358 (t70) cc_final: 0.6638 (t70) REVERT: G 250 HIS cc_start: 0.6555 (t-90) cc_final: 0.6158 (t-90) REVERT: G 258 ARG cc_start: 0.6945 (mmp80) cc_final: 0.6602 (mmp80) REVERT: G 267 SER cc_start: 0.8291 (m) cc_final: 0.8039 (p) REVERT: G 289 ASN cc_start: 0.8209 (m110) cc_final: 0.7756 (m110) REVERT: G 290 LYS cc_start: 0.8753 (mtmm) cc_final: 0.8463 (mtmm) REVERT: G 291 VAL cc_start: 0.8795 (m) cc_final: 0.8544 (p) REVERT: G 298 GLN cc_start: 0.8200 (mm-40) cc_final: 0.7713 (mp10) REVERT: G 315 MET cc_start: 0.7376 (mmp) cc_final: 0.6236 (mmp) REVERT: G 316 LEU cc_start: 0.7277 (mt) cc_final: 0.6853 (mp) REVERT: G 319 GLU cc_start: 0.8284 (mt-10) cc_final: 0.7443 (pm20) REVERT: G 321 PHE cc_start: 0.8231 (m-80) cc_final: 0.7683 (m-80) REVERT: G 325 ASN cc_start: 0.8177 (m110) cc_final: 0.7655 (m110) REVERT: G 337 VAL cc_start: 0.5703 (t) cc_final: 0.5362 (m) REVERT: G 355 SER cc_start: 0.7567 (t) cc_final: 0.7321 (p) REVERT: G 362 ASP cc_start: 0.8037 (m-30) cc_final: 0.7232 (p0) REVERT: G 363 LEU cc_start: 0.7700 (tp) cc_final: 0.7275 (mt) REVERT: G 371 ARG cc_start: 0.6111 (mtm110) cc_final: 0.5856 (mtm180) REVERT: G 377 LYS cc_start: 0.8524 (ttmt) cc_final: 0.8152 (ttmt) REVERT: G 385 GLU cc_start: 0.8410 (pt0) cc_final: 0.7802 (pp20) REVERT: G 386 ARG cc_start: 0.8248 (mtp85) cc_final: 0.7834 (mtp85) REVERT: G 387 ARG cc_start: 0.8295 (tpt170) cc_final: 0.7699 (tpt170) REVERT: G 394 GLN cc_start: 0.8136 (mp10) cc_final: 0.7867 (mp10) REVERT: G 406 MET cc_start: 0.8220 (mtm) cc_final: 0.8012 (mtm) REVERT: G 409 GLU cc_start: 0.7930 (mm-30) cc_final: 0.7728 (mm-30) REVERT: G 419 LEU cc_start: 0.7974 (mt) cc_final: 0.7480 (mt) REVERT: G 432 LYS cc_start: 0.8000 (mtpp) cc_final: 0.7433 (mtpp) REVERT: G 443 LYS cc_start: 0.8726 (ttmt) cc_final: 0.8367 (ttmt) REVERT: G 446 PHE cc_start: 0.7271 (m-80) cc_final: 0.6682 (m-80) REVERT: G 451 ARG cc_start: 0.7662 (mtm180) cc_final: 0.7359 (mtm180) REVERT: H 42 GLU cc_start: 0.6643 (mt-10) cc_final: 0.6140 (mt-10) REVERT: H 51 ARG cc_start: 0.8814 (mmm-85) cc_final: 0.7690 (mtt180) REVERT: H 52 ARG cc_start: 0.8297 (mtt-85) cc_final: 0.7973 (mtp85) REVERT: H 60 MET cc_start: 0.7969 (ttp) cc_final: 0.7533 (ttp) REVERT: H 63 ASN cc_start: 0.7661 (m-40) cc_final: 0.7333 (m110) REVERT: H 90 GLN cc_start: 0.7928 (tp-100) cc_final: 0.7159 (tp-100) REVERT: H 108 SER cc_start: 0.8009 (t) cc_final: 0.7256 (p) REVERT: H 113 LYS cc_start: 0.7893 (mtmm) cc_final: 0.7398 (mtmm) REVERT: H 117 LEU cc_start: 0.8500 (mt) cc_final: 0.8106 (mt) REVERT: H 127 ILE cc_start: 0.7320 (mm) cc_final: 0.7087 (mm) REVERT: H 129 ILE cc_start: 0.7734 (pt) cc_final: 0.7500 (pt) REVERT: H 132 GLU cc_start: 0.6522 (mm-30) cc_final: 0.6067 (mm-30) REVERT: H 165 MET cc_start: 0.6937 (mtp) cc_final: 0.6658 (mtp) REVERT: H 169 TYR cc_start: 0.6268 (m-80) cc_final: 0.5788 (m-80) REVERT: H 174 LYS cc_start: 0.8542 (mtpp) cc_final: 0.7827 (mtmm) REVERT: H 175 MET cc_start: 0.8143 (tpt) cc_final: 0.7610 (mmt) REVERT: H 177 ASP cc_start: 0.8202 (m-30) cc_final: 0.7988 (m-30) REVERT: H 182 GLU cc_start: 0.8166 (tp30) cc_final: 0.7942 (tm-30) REVERT: H 183 LYS cc_start: 0.8270 (mtpt) cc_final: 0.7889 (mtpt) REVERT: H 206 PHE cc_start: 0.6233 (t80) cc_final: 0.6008 (t80) REVERT: H 212 TYR cc_start: 0.6107 (m-80) cc_final: 0.5762 (m-80) REVERT: H 215 MET cc_start: 0.6680 (mmp) cc_final: 0.6218 (mmp) REVERT: H 232 ARG cc_start: 0.7853 (tmm160) cc_final: 0.7123 (tmt170) REVERT: H 243 GLU cc_start: 0.7321 (mt-10) cc_final: 0.6410 (mt-10) REVERT: H 244 ILE cc_start: 0.8103 (tt) cc_final: 0.7899 (tp) REVERT: H 247 ILE cc_start: 0.8315 (mt) cc_final: 0.8079 (mm) REVERT: H 252 GLN cc_start: 0.8040 (mm-40) cc_final: 0.7032 (mm-40) REVERT: H 255 LEU cc_start: 0.8118 (pp) cc_final: 0.7815 (pp) REVERT: H 265 ILE cc_start: 0.7315 (pt) cc_final: 0.7050 (pt) REVERT: H 267 SER cc_start: 0.7952 (t) cc_final: 0.7445 (t) REVERT: H 272 GLN cc_start: 0.8187 (mm110) cc_final: 0.7756 (mm110) REVERT: H 281 LYS cc_start: 0.8420 (tmtt) cc_final: 0.8180 (tttt) REVERT: H 294 PHE cc_start: 0.8011 (t80) cc_final: 0.7597 (t80) REVERT: H 310 ASN cc_start: 0.8256 (m-40) cc_final: 0.7952 (m-40) REVERT: H 362 GLN cc_start: 0.8556 (mp10) cc_final: 0.8138 (mp10) REVERT: H 382 ASP cc_start: 0.8400 (p0) cc_final: 0.8127 (p0) REVERT: H 389 LYS cc_start: 0.8474 (tttm) cc_final: 0.7980 (ttpp) REVERT: H 397 ARG cc_start: 0.8209 (mtt-85) cc_final: 0.7998 (mpt-90) REVERT: H 405 VAL cc_start: 0.8201 (t) cc_final: 0.7958 (t) REVERT: H 422 ASP cc_start: 0.8115 (m-30) cc_final: 0.7687 (m-30) REVERT: H 424 LYS cc_start: 0.8525 (mmmm) cc_final: 0.8238 (ptpp) REVERT: H 432 ASP cc_start: 0.7166 (p0) cc_final: 0.6693 (p0) REVERT: H 436 SER cc_start: 0.8849 (t) cc_final: 0.8543 (p) REVERT: H 438 LYS cc_start: 0.8493 (ttmt) cc_final: 0.7967 (ttmt) REVERT: H 441 GLN cc_start: 0.8336 (mt0) cc_final: 0.7920 (mt0) REVERT: I 29 HIS cc_start: 0.7866 (p90) cc_final: 0.7342 (p90) REVERT: I 30 ILE cc_start: 0.8401 (mm) cc_final: 0.7965 (tp) REVERT: I 56 GLU cc_start: 0.8176 (mt-10) cc_final: 0.7708 (mm-30) REVERT: I 68 LYS cc_start: 0.8099 (mtmm) cc_final: 0.7859 (ptmt) REVERT: I 92 ILE cc_start: 0.8900 (mt) cc_final: 0.8652 (mt) REVERT: I 102 PHE cc_start: 0.7211 (t80) cc_final: 0.6934 (t80) REVERT: I 126 ARG cc_start: 0.7516 (mtp85) cc_final: 0.6434 (ttt180) REVERT: I 177 LYS cc_start: 0.7349 (tttm) cc_final: 0.7107 (tttm) REVERT: I 187 GLU cc_start: 0.8351 (mt-10) cc_final: 0.7954 (mm-30) REVERT: I 199 VAL cc_start: 0.6993 (t) cc_final: 0.6670 (p) REVERT: I 215 SER cc_start: 0.8475 (t) cc_final: 0.8208 (p) REVERT: I 236 GLU cc_start: 0.7163 (mm-30) cc_final: 0.6474 (tp30) REVERT: I 240 LYS cc_start: 0.7135 (ttpp) cc_final: 0.6770 (ttpp) REVERT: I 241 LYS cc_start: 0.8011 (pttm) cc_final: 0.7577 (pttm) REVERT: I 250 HIS cc_start: 0.7645 (t70) cc_final: 0.7036 (t70) REVERT: I 252 LEU cc_start: 0.8901 (mt) cc_final: 0.8568 (mm) REVERT: I 269 MET cc_start: 0.7148 (mmp) cc_final: 0.6891 (mmp) REVERT: I 279 GLU cc_start: 0.7788 (pt0) cc_final: 0.7242 (pt0) REVERT: I 283 LYS cc_start: 0.8254 (tttp) cc_final: 0.7818 (ttmm) REVERT: I 285 ARG cc_start: 0.7307 (mtm-85) cc_final: 0.6595 (mtt90) REVERT: I 288 VAL cc_start: 0.8144 (t) cc_final: 0.7844 (p) REVERT: I 289 ASN cc_start: 0.8189 (m-40) cc_final: 0.7676 (m-40) REVERT: I 292 VAL cc_start: 0.8382 (t) cc_final: 0.8121 (p) REVERT: I 311 ASP cc_start: 0.6524 (t0) cc_final: 0.5528 (t0) REVERT: I 312 GLU cc_start: 0.7043 (mp0) cc_final: 0.6793 (mp0) REVERT: I 344 MET cc_start: 0.5632 (mmm) cc_final: 0.5133 (mmm) REVERT: I 357 HIS cc_start: 0.6577 (m90) cc_final: 0.6325 (m90) REVERT: I 370 VAL cc_start: 0.8329 (t) cc_final: 0.8055 (p) REVERT: I 391 GLU cc_start: 0.8107 (tt0) cc_final: 0.7183 (tm-30) REVERT: I 396 GLU cc_start: 0.8059 (tp30) cc_final: 0.7593 (tp30) REVERT: I 425 LEU cc_start: 0.8520 (mp) cc_final: 0.7934 (tt) REVERT: J 19 LEU cc_start: 0.7245 (mp) cc_final: 0.6797 (mp) REVERT: J 34 ASN cc_start: 0.8753 (p0) cc_final: 0.8538 (p0) REVERT: J 44 MET cc_start: 0.6987 (mtp) cc_final: 0.6698 (mtp) REVERT: J 47 GLN cc_start: 0.7755 (mm-40) cc_final: 0.7212 (mm-40) REVERT: J 60 MET cc_start: 0.8545 (ttm) cc_final: 0.7701 (tpp) REVERT: J 107 PHE cc_start: 0.7608 (m-80) cc_final: 0.7033 (m-80) REVERT: J 113 LYS cc_start: 0.7810 (ptpp) cc_final: 0.7440 (ptpp) REVERT: J 115 GLU cc_start: 0.7598 (tp30) cc_final: 0.7116 (tp30) REVERT: J 122 ARG cc_start: 0.7895 (ttm-80) cc_final: 0.7618 (ttm-80) REVERT: J 123 LYS cc_start: 0.8253 (mmmt) cc_final: 0.7811 (mmmt) REVERT: J 125 ILE cc_start: 0.7973 (mm) cc_final: 0.7112 (tp) REVERT: J 127 ILE cc_start: 0.7507 (mm) cc_final: 0.7285 (tp) REVERT: J 129 ILE cc_start: 0.7764 (mt) cc_final: 0.6792 (pt) REVERT: J 139 GLU cc_start: 0.7767 (tt0) cc_final: 0.7312 (tt0) REVERT: J 144 GLN cc_start: 0.7981 (tt0) cc_final: 0.7628 (tt0) REVERT: J 175 MET cc_start: 0.8346 (mmp) cc_final: 0.7853 (mmm) REVERT: J 241 LEU cc_start: 0.8583 (mt) cc_final: 0.8201 (mt) REVERT: J 242 HIS cc_start: 0.7609 (t-90) cc_final: 0.7203 (t-90) REVERT: J 243 GLU cc_start: 0.7304 (mt-10) cc_final: 0.6762 (mt-10) REVERT: J 244 ILE cc_start: 0.8106 (pt) cc_final: 0.7897 (pt) REVERT: J 252 GLN cc_start: 0.7704 (tp40) cc_final: 0.7067 (tp-100) REVERT: J 254 PHE cc_start: 0.7312 (p90) cc_final: 0.6256 (p90) REVERT: J 255 LEU cc_start: 0.7703 (mp) cc_final: 0.6901 (mm) REVERT: J 258 PHE cc_start: 0.7458 (m-80) cc_final: 0.7103 (m-80) REVERT: J 261 ASP cc_start: 0.7399 (p0) cc_final: 0.7187 (p0) REVERT: J 266 ARG cc_start: 0.7087 (mtm-85) cc_final: 0.6549 (mtm-85) REVERT: J 271 ASP cc_start: 0.7703 (m-30) cc_final: 0.7379 (m-30) REVERT: J 276 LYS cc_start: 0.8162 (mptt) cc_final: 0.7718 (tptt) REVERT: J 309 ILE cc_start: 0.8528 (mt) cc_final: 0.8251 (mm) REVERT: J 313 LEU cc_start: 0.8370 (mt) cc_final: 0.8060 (mt) REVERT: J 314 GLU cc_start: 0.7894 (mt-10) cc_final: 0.7561 (mt-10) REVERT: J 315 ASP cc_start: 0.8066 (m-30) cc_final: 0.7726 (m-30) REVERT: J 337 TYR cc_start: 0.8047 (p90) cc_final: 0.7741 (p90) REVERT: J 338 LYS cc_start: 0.8423 (ttmt) cc_final: 0.8155 (tttt) REVERT: J 358 SER cc_start: 0.7841 (t) cc_final: 0.7251 (m) REVERT: J 361 GLU cc_start: 0.7798 (pt0) cc_final: 0.7589 (pt0) REVERT: J 365 LYS cc_start: 0.8472 (pttp) cc_final: 0.8265 (ttpp) REVERT: J 374 GLU cc_start: 0.7640 (tp30) cc_final: 0.7065 (tp30) REVERT: J 378 GLU cc_start: 0.7070 (mp0) cc_final: 0.6707 (mp0) REVERT: J 389 LYS cc_start: 0.7788 (ttpp) cc_final: 0.7187 (ttpp) REVERT: J 390 THR cc_start: 0.8618 (m) cc_final: 0.8158 (p) REVERT: J 393 GLU cc_start: 0.7790 (mt-10) cc_final: 0.7512 (mt-10) REVERT: J 402 LEU cc_start: 0.8055 (mt) cc_final: 0.7715 (mt) REVERT: J 414 LYS cc_start: 0.8504 (mmmt) cc_final: 0.8202 (mmmt) REVERT: J 422 ASP cc_start: 0.7430 (t0) cc_final: 0.7009 (t70) REVERT: J 438 LYS cc_start: 0.8294 (mmtt) cc_final: 0.8024 (mmtt) REVERT: J 442 GLU cc_start: 0.7717 (mp0) cc_final: 0.7418 (mp0) REVERT: J 450 ASP cc_start: 0.7930 (t70) cc_final: 0.7117 (t0) REVERT: J 451 GLN cc_start: 0.7925 (mm-40) cc_final: 0.7456 (mm-40) REVERT: K 110 ARG cc_start: 0.7284 (tpm170) cc_final: 0.6746 (tpm170) REVERT: K 117 MET cc_start: 0.6530 (ptt) cc_final: 0.6253 (pmm) REVERT: K 155 MET cc_start: 0.5837 (mtm) cc_final: 0.5445 (mtm) REVERT: K 182 LYS cc_start: 0.8670 (ptmm) cc_final: 0.8371 (pptt) REVERT: K 467 TYR cc_start: 0.7678 (m-80) cc_final: 0.6855 (m-80) REVERT: K 471 LYS cc_start: 0.8834 (pttp) cc_final: 0.8051 (tmtt) REVERT: K 513 LYS cc_start: 0.9208 (tmtt) cc_final: 0.8932 (tmtt) REVERT: K 532 ASN cc_start: 0.8357 (m-40) cc_final: 0.8133 (m-40) REVERT: K 545 THR cc_start: 0.8158 (m) cc_final: 0.7788 (p) REVERT: K 609 PHE cc_start: 0.7595 (t80) cc_final: 0.7160 (t80) REVERT: K 618 MET cc_start: 0.7811 (ptp) cc_final: 0.7367 (tmm) REVERT: Q 34 LEU cc_start: 0.8847 (tp) cc_final: 0.8365 (tp) REVERT: Q 62 GLU cc_start: 0.8376 (tp30) cc_final: 0.7432 (tp30) REVERT: Q 66 LEU cc_start: 0.8294 (mt) cc_final: 0.7974 (mt) REVERT: Q 76 LYS cc_start: 0.8014 (mttt) cc_final: 0.7809 (mttt) REVERT: Q 85 GLN cc_start: 0.7455 (tm-30) cc_final: 0.7213 (tm-30) REVERT: Q 94 LEU cc_start: 0.8339 (mm) cc_final: 0.7999 (mp) REVERT: Q 101 VAL cc_start: 0.8660 (t) cc_final: 0.7944 (t) REVERT: Q 105 GLN cc_start: 0.7782 (mp10) cc_final: 0.7292 (mp10) REVERT: Q 115 ASN cc_start: 0.8093 (m-40) cc_final: 0.7685 (m-40) REVERT: R 57 ILE cc_start: 0.8571 (tt) cc_final: 0.7935 (pt) REVERT: R 60 LYS cc_start: 0.8750 (tppp) cc_final: 0.8478 (tppp) REVERT: R 62 MET cc_start: 0.8717 (mmp) cc_final: 0.8431 (mmp) REVERT: R 68 PHE cc_start: 0.8428 (t80) cc_final: 0.8114 (t80) REVERT: R 73 PHE cc_start: 0.8984 (t80) cc_final: 0.8644 (t80) REVERT: R 82 LYS cc_start: 0.7734 (mppt) cc_final: 0.7257 (mptt) REVERT: R 112 HIS cc_start: 0.7999 (m90) cc_final: 0.7378 (m90) REVERT: R 119 ARG cc_start: 0.8842 (mtt-85) cc_final: 0.8271 (mtt-85) REVERT: S 26 PHE cc_start: 0.8319 (m-10) cc_final: 0.7863 (m-10) REVERT: S 80 ILE cc_start: 0.8267 (pt) cc_final: 0.7925 (pt) REVERT: S 84 LEU cc_start: 0.8179 (tt) cc_final: 0.7854 (tt) REVERT: S 86 LEU cc_start: 0.9006 (mm) cc_final: 0.8689 (mp) REVERT: S 88 ILE cc_start: 0.8422 (mp) cc_final: 0.8174 (mp) REVERT: S 105 GLN cc_start: 0.6641 (mp10) cc_final: 0.6007 (mp10) REVERT: S 109 LEU cc_start: 0.8665 (mm) cc_final: 0.8388 (mm) REVERT: T 46 LYS cc_start: 0.9077 (mttt) cc_final: 0.8572 (mttt) REVERT: T 49 LYS cc_start: 0.8929 (tppt) cc_final: 0.8542 (mmmt) REVERT: T 60 LYS cc_start: 0.8165 (tptp) cc_final: 0.7537 (tptp) REVERT: T 62 MET cc_start: 0.8374 (mmt) cc_final: 0.7954 (mmt) REVERT: T 70 ASN cc_start: 0.7754 (m110) cc_final: 0.6999 (m110) REVERT: T 74 GLU cc_start: 0.8497 (mt-10) cc_final: 0.8277 (mt-10) REVERT: T 78 THR cc_start: 0.8867 (p) cc_final: 0.8492 (p) REVERT: T 82 LYS cc_start: 0.8904 (mttp) cc_final: 0.8029 (mtmm) REVERT: T 86 TYR cc_start: 0.8108 (m-80) cc_final: 0.7654 (m-80) REVERT: T 89 LYS cc_start: 0.7685 (mmmt) cc_final: 0.7253 (mmmt) REVERT: T 98 GLN cc_start: 0.8193 (tt0) cc_final: 0.7396 (tp40) REVERT: T 111 LYS cc_start: 0.8699 (ttpt) cc_final: 0.8411 (ttpt) REVERT: T 123 LYS cc_start: 0.8198 (ttpp) cc_final: 0.7895 (ttpp) REVERT: U 70 LEU cc_start: 0.8374 (mp) cc_final: 0.8009 (mm) REVERT: U 82 LEU cc_start: 0.8306 (mt) cc_final: 0.7852 (mt) REVERT: U 93 GLN cc_start: 0.8263 (tt0) cc_final: 0.7740 (tm-30) REVERT: U 120 MET cc_start: 0.6429 (mtt) cc_final: 0.6208 (mtt) REVERT: U 126 LEU cc_start: 0.8618 (tp) cc_final: 0.8399 (tp) REVERT: U 129 ARG cc_start: 0.8016 (ttt90) cc_final: 0.7337 (ttt90) REVERT: V 35 ARG cc_start: 0.8133 (mmm160) cc_final: 0.7822 (mmm-85) REVERT: V 43 VAL cc_start: 0.8747 (m) cc_final: 0.8537 (m) REVERT: V 47 SER cc_start: 0.7014 (t) cc_final: 0.6707 (t) REVERT: V 52 GLU cc_start: 0.7529 (mp0) cc_final: 0.7213 (mp0) REVERT: V 59 LYS cc_start: 0.8692 (tptm) cc_final: 0.8103 (tttp) REVERT: V 61 PHE cc_start: 0.8357 (t80) cc_final: 0.8043 (t80) REVERT: V 63 GLU cc_start: 0.8624 (mt-10) cc_final: 0.7946 (mt-10) REVERT: V 64 ASN cc_start: 0.8266 (m-40) cc_final: 0.7923 (m-40) REVERT: V 66 ILE cc_start: 0.8685 (mt) cc_final: 0.8288 (tt) REVERT: V 74 GLU cc_start: 0.8588 (mt-10) cc_final: 0.8346 (mt-10) REVERT: V 84 MET cc_start: 0.7925 (mmp) cc_final: 0.7601 (mmp) REVERT: V 96 THR cc_start: 0.7807 (m) cc_final: 0.7256 (p) REVERT: V 98 TYR cc_start: 0.7548 (m-80) cc_final: 0.7227 (m-80) REVERT: W 52 ARG cc_start: 0.8147 (mpt180) cc_final: 0.7803 (mpt180) REVERT: W 60 LEU cc_start: 0.7960 (mm) cc_final: 0.7245 (mm) REVERT: W 68 GLN cc_start: 0.8684 (tt0) cc_final: 0.7714 (tt0) REVERT: W 69 ARG cc_start: 0.8452 (mtm180) cc_final: 0.8077 (mtm180) REVERT: W 72 ARG cc_start: 0.8605 (mtt-85) cc_final: 0.7943 (mtm-85) REVERT: W 74 ILE cc_start: 0.8929 (mt) cc_final: 0.8404 (mt) REVERT: W 78 PHE cc_start: 0.7342 (m-80) cc_final: 0.6761 (m-80) REVERT: W 90 MET cc_start: 0.7398 (mmp) cc_final: 0.7097 (mmp) REVERT: W 97 GLU cc_start: 0.8544 (mt-10) cc_final: 0.7776 (mt-10) REVERT: W 103 LEU cc_start: 0.8406 (mm) cc_final: 0.8127 (mm) REVERT: W 112 ILE cc_start: 0.8386 (tp) cc_final: 0.8176 (tp) REVERT: W 115 LYS cc_start: 0.8786 (mptt) cc_final: 0.8497 (mptt) REVERT: W 126 LEU cc_start: 0.9090 (tp) cc_final: 0.8859 (tp) REVERT: W 128 ARG cc_start: 0.8550 (ttt90) cc_final: 0.8053 (ttt90) REVERT: W 129 ARG cc_start: 0.8672 (tmt-80) cc_final: 0.8039 (tmt-80) REVERT: W 130 ILE cc_start: 0.9278 (mm) cc_final: 0.8631 (mm) REVERT: X 27 GLN cc_start: 0.8227 (tp-100) cc_final: 0.7899 (tp-100) REVERT: X 37 LEU cc_start: 0.8220 (mm) cc_final: 0.8010 (mm) REVERT: X 39 ARG cc_start: 0.8368 (mmt180) cc_final: 0.8007 (tpp-160) REVERT: X 52 GLU cc_start: 0.7965 (tm-30) cc_final: 0.7510 (tm-30) REVERT: X 55 ARG cc_start: 0.8586 (mtt90) cc_final: 0.8172 (mtt180) REVERT: X 59 LYS cc_start: 0.8979 (pttt) cc_final: 0.8355 (pttt) REVERT: X 64 ASN cc_start: 0.8876 (m-40) cc_final: 0.8492 (m110) REVERT: X 67 ARG cc_start: 0.8516 (ttp-110) cc_final: 0.8212 (ttp-110) REVERT: X 75 HIS cc_start: 0.8502 (t70) cc_final: 0.8289 (t70) REVERT: X 90 LEU cc_start: 0.8830 (mt) cc_final: 0.8620 (mt) REVERT: X 91 LYS cc_start: 0.9053 (tmtt) cc_final: 0.8567 (tmtt) REVERT: X 92 ARG cc_start: 0.8565 (tpt90) cc_final: 0.8278 (mmm160) REVERT: X 93 GLN cc_start: 0.8362 (tp-100) cc_final: 0.8016 (tp-100) outliers start: 0 outliers final: 0 residues processed: 1741 average time/residue: 0.7178 time to fit residues: 1987.0105 Evaluate side-chains 1678 residues out of total 4663 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1678 time to evaluate : 4.945 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 562 random chunks: chunk 331 optimal weight: 5.9990 chunk 533 optimal weight: 3.9990 chunk 325 optimal weight: 0.8980 chunk 253 optimal weight: 0.6980 chunk 371 optimal weight: 0.0870 chunk 559 optimal weight: 10.0000 chunk 515 optimal weight: 4.9990 chunk 445 optimal weight: 0.6980 chunk 46 optimal weight: 0.9990 chunk 344 optimal weight: 0.6980 chunk 273 optimal weight: 2.9990 overall best weight: 0.6158 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 246 ASN ** C 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 430 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 106 ASN E 29 HIS E 51 GLN E 417 GLN ** F 242 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 401 ASN G 124 ASN ** G 238 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 47 GLN ** H 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 408 GLN H 455 GLN ** I 440 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 63 ASN S 69 ASN ** T 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 108 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6797 moved from start: 0.4274 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 51389 Z= 0.194 Angle : 0.654 12.295 70958 Z= 0.347 Chirality : 0.042 0.290 8159 Planarity : 0.005 0.115 7761 Dihedral : 23.042 179.811 9801 Min Nonbonded Distance : 1.917 Molprobity Statistics. All-atom Clashscore : 11.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.72 % Favored : 97.28 % Rotamer: Outliers : 0.02 % Allowed : 0.43 % Favored : 99.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.36 (0.11), residues: 5263 helix: 1.03 (0.10), residues: 2569 sheet: -0.08 (0.19), residues: 729 loop : -0.57 (0.14), residues: 1965 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP C 76 HIS 0.010 0.001 HIS S 83 PHE 0.035 0.001 PHE X 61 TYR 0.047 0.002 TYR R 86 ARG 0.020 0.001 ARG E 366 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10526 Ramachandran restraints generated. 5263 Oldfield, 0 Emsley, 5263 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1720 residues out of total 4663 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1719 time to evaluate : 4.885 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: A 702 GLN cc_start: 0.8355 (mt0) cc_final: 0.8027 (mt0) REVERT: A 737 TYR cc_start: 0.8396 (t80) cc_final: 0.8044 (t80) REVERT: A 738 LEU cc_start: 0.8937 (mm) cc_final: 0.8599 (mm) REVERT: A 745 TRP cc_start: 0.7780 (m-10) cc_final: 0.7557 (m-10) REVERT: A 748 HIS cc_start: 0.8191 (m-70) cc_final: 0.6919 (m-70) REVERT: A 758 LEU cc_start: 0.9080 (mm) cc_final: 0.8878 (mm) REVERT: A 760 TRP cc_start: 0.8180 (m100) cc_final: 0.7857 (m100) REVERT: A 761 GLU cc_start: 0.8541 (tm-30) cc_final: 0.7754 (tm-30) REVERT: A 765 LYS cc_start: 0.8875 (mmpt) cc_final: 0.8051 (mtmm) REVERT: A 774 LEU cc_start: 0.8284 (mm) cc_final: 0.8030 (mt) REVERT: A 784 LYS cc_start: 0.8667 (pttp) cc_final: 0.8175 (ptpp) REVERT: A 787 ARG cc_start: 0.7769 (mmm160) cc_final: 0.7178 (tpt170) REVERT: A 808 GLN cc_start: 0.8407 (tp-100) cc_final: 0.7816 (tp-100) REVERT: A 809 ASP cc_start: 0.7607 (t0) cc_final: 0.7280 (t0) REVERT: A 825 GLU cc_start: 0.8907 (mm-30) cc_final: 0.8451 (mm-30) REVERT: A 828 ASN cc_start: 0.8730 (m110) cc_final: 0.8414 (m110) REVERT: A 829 ILE cc_start: 0.8910 (mp) cc_final: 0.8594 (tp) REVERT: A 837 TRP cc_start: 0.8016 (t60) cc_final: 0.7795 (t60) REVERT: A 843 PHE cc_start: 0.7525 (m-80) cc_final: 0.7270 (m-80) REVERT: A 863 LEU cc_start: 0.8798 (mp) cc_final: 0.8578 (mp) REVERT: A 866 LEU cc_start: 0.9042 (mt) cc_final: 0.8635 (pp) REVERT: A 941 MET cc_start: 0.4925 (tpt) cc_final: 0.4260 (tpt) REVERT: A 947 HIS cc_start: 0.7244 (m90) cc_final: 0.6732 (m90) REVERT: A 955 LYS cc_start: 0.8486 (tppt) cc_final: 0.8200 (tptp) REVERT: A 961 TYR cc_start: 0.8057 (t80) cc_final: 0.6771 (t80) REVERT: A 965 MET cc_start: 0.8082 (ptp) cc_final: 0.7272 (ptp) REVERT: A 985 CYS cc_start: 0.9049 (m) cc_final: 0.8398 (p) REVERT: A 995 HIS cc_start: 0.7638 (t70) cc_final: 0.7221 (t-90) REVERT: A 1000 GLU cc_start: 0.8370 (tt0) cc_final: 0.7595 (tm-30) REVERT: A 1002 ARG cc_start: 0.8059 (tpt90) cc_final: 0.7793 (tpm170) REVERT: A 1017 ASP cc_start: 0.7585 (m-30) cc_final: 0.7235 (m-30) REVERT: A 1023 ARG cc_start: 0.8058 (ttp-110) cc_final: 0.7735 (ttp-110) REVERT: A 1027 LYS cc_start: 0.8705 (ttmm) cc_final: 0.8173 (mmtm) REVERT: A 1035 VAL cc_start: 0.7227 (m) cc_final: 0.7025 (t) REVERT: A 1042 PHE cc_start: 0.7476 (t80) cc_final: 0.7248 (t80) REVERT: A 1047 PHE cc_start: 0.7890 (p90) cc_final: 0.7401 (p90) REVERT: A 1052 LYS cc_start: 0.7805 (mtmt) cc_final: 0.7337 (mttp) REVERT: A 1069 LYS cc_start: 0.8576 (tmtt) cc_final: 0.8060 (tptt) REVERT: A 1073 GLU cc_start: 0.8586 (tt0) cc_final: 0.7830 (tt0) REVERT: A 1106 TYR cc_start: 0.8134 (t80) cc_final: 0.7732 (t80) REVERT: A 1113 GLU cc_start: 0.8615 (tm-30) cc_final: 0.8290 (tm-30) REVERT: A 1127 LYS cc_start: 0.8235 (tttp) cc_final: 0.7670 (ttpp) REVERT: A 1132 ARG cc_start: 0.6780 (mmt180) cc_final: 0.6326 (mmt180) REVERT: A 1136 PHE cc_start: 0.6047 (m-80) cc_final: 0.5430 (m-80) REVERT: A 1138 LYS cc_start: 0.7577 (tptt) cc_final: 0.7215 (mmtp) REVERT: A 1169 ARG cc_start: 0.7979 (mtt-85) cc_final: 0.6762 (mtp85) REVERT: A 1172 ASP cc_start: 0.7826 (m-30) cc_final: 0.6802 (p0) REVERT: A 1186 SER cc_start: 0.8255 (m) cc_final: 0.7865 (p) REVERT: A 1194 LYS cc_start: 0.8539 (mttm) cc_final: 0.8024 (mtpp) REVERT: A 1195 LEU cc_start: 0.8653 (tp) cc_final: 0.8107 (mt) REVERT: A 1202 ASP cc_start: 0.6576 (p0) cc_final: 0.5683 (t0) REVERT: A 1214 MET cc_start: 0.8479 (mtt) cc_final: 0.8118 (tpp) REVERT: A 1215 GLN cc_start: 0.7828 (tm-30) cc_final: 0.7419 (tm-30) REVERT: A 1228 GLN cc_start: 0.8158 (mt0) cc_final: 0.7496 (mt0) REVERT: A 1238 LYS cc_start: 0.8565 (ptpt) cc_final: 0.8160 (ptpp) REVERT: A 1239 SER cc_start: 0.8445 (m) cc_final: 0.8157 (m) REVERT: A 1247 LYS cc_start: 0.8868 (mtmt) cc_final: 0.8205 (mmtt) REVERT: A 1254 LEU cc_start: 0.9067 (mt) cc_final: 0.8601 (pp) REVERT: A 1271 MET cc_start: 0.7835 (tpt) cc_final: 0.7214 (tpp) REVERT: A 1273 LYS cc_start: 0.8636 (mmtm) cc_final: 0.8161 (mmtm) REVERT: A 1282 LEU cc_start: 0.8430 (mt) cc_final: 0.8118 (tp) REVERT: A 1347 MET cc_start: 0.8527 (tpp) cc_final: 0.7108 (tpp) REVERT: A 1349 LYS cc_start: 0.8545 (tttt) cc_final: 0.7926 (mttt) REVERT: A 1350 GLN cc_start: 0.8962 (mt0) cc_final: 0.8339 (mt0) REVERT: A 1351 CYS cc_start: 0.9174 (m) cc_final: 0.8397 (m) REVERT: A 1353 ASP cc_start: 0.8511 (m-30) cc_final: 0.8249 (m-30) REVERT: B 204 MET cc_start: 0.7386 (tmm) cc_final: 0.7071 (tmm) REVERT: B 732 GLU cc_start: 0.8112 (mp0) cc_final: 0.7714 (mp0) REVERT: C 47 LYS cc_start: 0.8757 (tppp) cc_final: 0.8424 (tppp) REVERT: C 106 MET cc_start: 0.7030 (mmm) cc_final: 0.6662 (mmm) REVERT: C 114 HIS cc_start: 0.8850 (m90) cc_final: 0.8593 (m-70) REVERT: C 124 GLU cc_start: 0.7557 (pp20) cc_final: 0.6956 (tm-30) REVERT: C 238 MET cc_start: 0.6051 (mtp) cc_final: 0.5698 (mtp) REVERT: C 241 GLU cc_start: 0.7132 (mm-30) cc_final: 0.6805 (mp0) REVERT: C 247 ASN cc_start: 0.8640 (m110) cc_final: 0.8381 (m-40) REVERT: C 249 LYS cc_start: 0.7906 (ttpp) cc_final: 0.7653 (ttpp) REVERT: C 250 GLU cc_start: 0.7946 (tt0) cc_final: 0.7464 (tm-30) REVERT: C 269 LYS cc_start: 0.8555 (tppt) cc_final: 0.8312 (tppt) REVERT: C 278 ASP cc_start: 0.7635 (t70) cc_final: 0.7280 (t0) REVERT: C 311 PHE cc_start: 0.7155 (p90) cc_final: 0.6898 (p90) REVERT: C 335 LEU cc_start: 0.7946 (mt) cc_final: 0.7726 (mt) REVERT: C 365 PHE cc_start: 0.7816 (t80) cc_final: 0.7150 (t80) REVERT: C 368 ARG cc_start: 0.8554 (mmm160) cc_final: 0.7859 (mmm-85) REVERT: C 372 GLU cc_start: 0.8639 (mm-30) cc_final: 0.7723 (mm-30) REVERT: C 375 ARG cc_start: 0.8162 (ttm110) cc_final: 0.6995 (mtm-85) REVERT: C 387 VAL cc_start: 0.7142 (t) cc_final: 0.6895 (m) REVERT: C 397 TRP cc_start: 0.7492 (t60) cc_final: 0.6968 (t60) REVERT: C 407 ASP cc_start: 0.7721 (t0) cc_final: 0.7466 (t0) REVERT: C 411 LYS cc_start: 0.8549 (tmmt) cc_final: 0.8309 (ptmm) REVERT: C 416 ARG cc_start: 0.7960 (mtt90) cc_final: 0.7638 (mtt90) REVERT: C 430 HIS cc_start: 0.7897 (m90) cc_final: 0.7586 (m90) REVERT: D 1 MET cc_start: 0.4925 (tpp) cc_final: 0.4564 (tpp) REVERT: D 52 SER cc_start: 0.7665 (t) cc_final: 0.7224 (m) REVERT: D 97 GLN cc_start: 0.8302 (tm-30) cc_final: 0.8004 (tm-30) REVERT: D 101 ARG cc_start: 0.8132 (ttt-90) cc_final: 0.7725 (ttt-90) REVERT: D 103 MET cc_start: 0.7414 (ttm) cc_final: 0.7076 (tpt) REVERT: D 206 ARG cc_start: 0.7614 (ptm160) cc_final: 0.7120 (ptm-80) REVERT: D 207 ASN cc_start: 0.8391 (t0) cc_final: 0.7773 (p0) REVERT: D 218 ASN cc_start: 0.6823 (m-40) cc_final: 0.6439 (m-40) REVERT: D 219 LEU cc_start: 0.7533 (mp) cc_final: 0.7325 (mp) REVERT: D 220 MET cc_start: 0.7978 (pmm) cc_final: 0.7264 (pmm) REVERT: D 261 ASN cc_start: 0.6435 (m-40) cc_final: 0.6211 (m-40) REVERT: E 23 ARG cc_start: 0.7293 (ptm160) cc_final: 0.7038 (ttt-90) REVERT: E 31 LYS cc_start: 0.8551 (mmtm) cc_final: 0.8203 (mmtp) REVERT: E 49 VAL cc_start: 0.8231 (p) cc_final: 0.7897 (m) REVERT: E 55 ARG cc_start: 0.8630 (mtm-85) cc_final: 0.7993 (mtt180) REVERT: E 58 CYS cc_start: 0.8239 (m) cc_final: 0.7834 (m) REVERT: E 70 MET cc_start: 0.7112 (mmm) cc_final: 0.5886 (mmm) REVERT: E 73 ARG cc_start: 0.6416 (mmt-90) cc_final: 0.5702 (mmt-90) REVERT: E 111 TYR cc_start: 0.7863 (m-80) cc_final: 0.7564 (m-10) REVERT: E 114 GLU cc_start: 0.6766 (pm20) cc_final: 0.6363 (pm20) REVERT: E 123 GLU cc_start: 0.6248 (tt0) cc_final: 0.5800 (tt0) REVERT: E 127 ARG cc_start: 0.7270 (ttm110) cc_final: 0.6095 (ptp-170) REVERT: E 140 TYR cc_start: 0.7227 (m-10) cc_final: 0.6891 (m-80) REVERT: E 147 LEU cc_start: 0.8207 (mt) cc_final: 0.7742 (mt) REVERT: E 171 LYS cc_start: 0.7438 (ttpp) cc_final: 0.7122 (ttpp) REVERT: E 177 LYS cc_start: 0.6800 (ttmm) cc_final: 0.6483 (ttpt) REVERT: E 187 GLU cc_start: 0.8633 (tt0) cc_final: 0.7880 (tt0) REVERT: E 188 SER cc_start: 0.8439 (m) cc_final: 0.8162 (p) REVERT: E 195 SER cc_start: 0.7019 (m) cc_final: 0.6640 (p) REVERT: E 210 LYS cc_start: 0.7639 (tptt) cc_final: 0.7388 (tptt) REVERT: E 232 LEU cc_start: 0.8758 (mm) cc_final: 0.8357 (tp) REVERT: E 239 LYS cc_start: 0.7452 (mttp) cc_final: 0.7041 (mmtm) REVERT: E 241 LYS cc_start: 0.7896 (ttmt) cc_final: 0.7501 (ttmt) REVERT: E 269 MET cc_start: 0.8237 (mtm) cc_final: 0.7802 (ttm) REVERT: E 274 LYS cc_start: 0.7914 (ptpp) cc_final: 0.7707 (ptpp) REVERT: E 276 LYS cc_start: 0.7829 (tptp) cc_final: 0.7616 (tptt) REVERT: E 283 LYS cc_start: 0.8929 (mtmt) cc_final: 0.8413 (mtmt) REVERT: E 286 GLN cc_start: 0.7978 (tm-30) cc_final: 0.7595 (tm-30) REVERT: E 287 GLU cc_start: 0.8264 (mm-30) cc_final: 0.7920 (mm-30) REVERT: E 291 VAL cc_start: 0.8304 (t) cc_final: 0.8085 (p) REVERT: E 294 LYS cc_start: 0.8416 (mttm) cc_final: 0.8107 (mttm) REVERT: E 303 LEU cc_start: 0.8335 (tp) cc_final: 0.8058 (tt) REVERT: E 312 GLU cc_start: 0.6979 (mm-30) cc_final: 0.6618 (mm-30) REVERT: E 317 ASP cc_start: 0.7511 (t0) cc_final: 0.7124 (t70) REVERT: E 319 GLU cc_start: 0.8033 (mt-10) cc_final: 0.7830 (mt-10) REVERT: E 332 ILE cc_start: 0.8310 (tp) cc_final: 0.7865 (mm) REVERT: E 344 MET cc_start: 0.7151 (mmm) cc_final: 0.6694 (tpt) REVERT: E 364 ILE cc_start: 0.7875 (tp) cc_final: 0.7552 (tp) REVERT: E 369 ILE cc_start: 0.8289 (mt) cc_final: 0.8006 (tp) REVERT: E 380 ILE cc_start: 0.8626 (mt) cc_final: 0.8315 (pt) REVERT: E 381 ARG cc_start: 0.8135 (mtp85) cc_final: 0.7794 (mmm-85) REVERT: E 394 GLN cc_start: 0.7493 (mt0) cc_final: 0.7027 (mt0) REVERT: E 397 SER cc_start: 0.8591 (m) cc_final: 0.8287 (m) REVERT: E 401 ASP cc_start: 0.8482 (m-30) cc_final: 0.8217 (m-30) REVERT: E 414 TYR cc_start: 0.7569 (t80) cc_final: 0.6978 (t80) REVERT: E 418 LEU cc_start: 0.7956 (mm) cc_final: 0.7738 (mm) REVERT: E 422 CYS cc_start: 0.8113 (m) cc_final: 0.7839 (m) REVERT: E 427 GLN cc_start: 0.7805 (tp40) cc_final: 0.7603 (tp40) REVERT: E 435 VAL cc_start: 0.7548 (p) cc_final: 0.7317 (p) REVERT: E 441 GLU cc_start: 0.8016 (tp30) cc_final: 0.7579 (tp30) REVERT: F 44 MET cc_start: 0.7356 (mtp) cc_final: 0.6593 (mtp) REVERT: F 52 ARG cc_start: 0.8742 (ttt90) cc_final: 0.8174 (tpp80) REVERT: F 60 MET cc_start: 0.7338 (mtm) cc_final: 0.6977 (mtm) REVERT: F 66 ILE cc_start: 0.8215 (mm) cc_final: 0.7666 (tp) REVERT: F 86 MET cc_start: 0.7276 (mmp) cc_final: 0.6412 (mmp) REVERT: F 90 GLN cc_start: 0.8004 (mm-40) cc_final: 0.7374 (mm110) REVERT: F 94 LYS cc_start: 0.8560 (mmtt) cc_final: 0.8150 (mmtt) REVERT: F 113 LYS cc_start: 0.8652 (mtmt) cc_final: 0.8303 (mtmt) REVERT: F 119 GLN cc_start: 0.7568 (tp-100) cc_final: 0.7089 (tp-100) REVERT: F 129 ILE cc_start: 0.8217 (mt) cc_final: 0.7699 (mm) REVERT: F 135 LEU cc_start: 0.8134 (mp) cc_final: 0.7778 (mp) REVERT: F 139 GLU cc_start: 0.7186 (tp30) cc_final: 0.6232 (tp30) REVERT: F 142 GLU cc_start: 0.6399 (tm-30) cc_final: 0.5956 (tm-30) REVERT: F 170 GLU cc_start: 0.6569 (mt-10) cc_final: 0.6357 (mt-10) REVERT: F 215 MET cc_start: 0.3804 (ttt) cc_final: 0.3543 (ttt) REVERT: F 233 LYS cc_start: 0.8454 (ptpp) cc_final: 0.8078 (ptpp) REVERT: F 243 GLU cc_start: 0.7728 (mt-10) cc_final: 0.7205 (mt-10) REVERT: F 255 LEU cc_start: 0.8880 (mt) cc_final: 0.8662 (mt) REVERT: F 268 GLU cc_start: 0.8059 (pm20) cc_final: 0.7352 (mp0) REVERT: F 275 THR cc_start: 0.8311 (m) cc_final: 0.7865 (p) REVERT: F 295 ILE cc_start: 0.7454 (mt) cc_final: 0.7193 (tt) REVERT: F 297 GLU cc_start: 0.7265 (mm-30) cc_final: 0.6978 (mm-30) REVERT: F 300 MET cc_start: 0.7698 (mmp) cc_final: 0.7455 (mmm) REVERT: F 302 ASP cc_start: 0.6657 (t0) cc_final: 0.6099 (t0) REVERT: F 311 ARG cc_start: 0.8264 (mtp85) cc_final: 0.7927 (mmm160) REVERT: F 322 MET cc_start: 0.6979 (ptp) cc_final: 0.6187 (pmm) REVERT: F 331 LYS cc_start: 0.8284 (mtmt) cc_final: 0.7972 (mtmt) REVERT: F 352 ILE cc_start: 0.8106 (pt) cc_final: 0.7796 (mm) REVERT: F 365 LYS cc_start: 0.8635 (ttmm) cc_final: 0.7962 (ttmm) REVERT: F 371 ARG cc_start: 0.8737 (mmm160) cc_final: 0.7969 (tpp-160) REVERT: F 373 GLN cc_start: 0.8808 (mt0) cc_final: 0.8579 (mt0) REVERT: F 376 GLU cc_start: 0.8272 (tp30) cc_final: 0.7781 (tp30) REVERT: F 384 LEU cc_start: 0.8225 (tp) cc_final: 0.7949 (tp) REVERT: F 385 ASP cc_start: 0.8328 (m-30) cc_final: 0.8122 (m-30) REVERT: F 397 ARG cc_start: 0.7907 (mtm-85) cc_final: 0.7500 (mtt180) REVERT: F 398 TYR cc_start: 0.7935 (t80) cc_final: 0.7689 (t80) REVERT: F 407 GLN cc_start: 0.8060 (tm-30) cc_final: 0.7180 (tm-30) REVERT: F 411 MET cc_start: 0.8275 (mmm) cc_final: 0.7265 (mmm) REVERT: F 421 GLU cc_start: 0.8605 (pm20) cc_final: 0.7918 (mp0) REVERT: F 424 LYS cc_start: 0.8957 (mtmm) cc_final: 0.8413 (mttm) REVERT: F 439 TYR cc_start: 0.7175 (t80) cc_final: 0.5569 (t80) REVERT: F 443 ASN cc_start: 0.7722 (m-40) cc_final: 0.7077 (m-40) REVERT: F 455 GLN cc_start: 0.7849 (tp-100) cc_final: 0.7614 (mp10) REVERT: G 27 HIS cc_start: 0.6870 (m-70) cc_final: 0.6373 (m-70) REVERT: G 68 LYS cc_start: 0.7440 (mtmt) cc_final: 0.7163 (mtmt) REVERT: G 90 LEU cc_start: 0.8228 (mm) cc_final: 0.7957 (mp) REVERT: G 92 ILE cc_start: 0.8813 (mt) cc_final: 0.8561 (mt) REVERT: G 105 LEU cc_start: 0.7892 (tp) cc_final: 0.7659 (tp) REVERT: G 110 LEU cc_start: 0.8671 (mm) cc_final: 0.8225 (pp) REVERT: G 114 GLU cc_start: 0.7819 (mt-10) cc_final: 0.7263 (mt-10) REVERT: G 117 LYS cc_start: 0.7986 (pttm) cc_final: 0.6936 (pttm) REVERT: G 122 MET cc_start: 0.7928 (tpp) cc_final: 0.7566 (tpp) REVERT: G 124 ASN cc_start: 0.8605 (m-40) cc_final: 0.8402 (m110) REVERT: G 133 ILE cc_start: 0.8427 (mt) cc_final: 0.7876 (tp) REVERT: G 135 GLU cc_start: 0.7818 (pm20) cc_final: 0.7491 (pm20) REVERT: G 190 GLN cc_start: 0.8474 (tt0) cc_final: 0.8051 (tt0) REVERT: G 191 ARG cc_start: 0.8648 (ttp-170) cc_final: 0.8085 (ttp-110) REVERT: G 222 PHE cc_start: 0.6721 (m-80) cc_final: 0.6454 (m-10) REVERT: G 236 GLU cc_start: 0.7259 (pm20) cc_final: 0.6830 (tm-30) REVERT: G 238 HIS cc_start: 0.7282 (t70) cc_final: 0.6467 (t70) REVERT: G 258 ARG cc_start: 0.6887 (mmp80) cc_final: 0.6530 (mmp80) REVERT: G 267 SER cc_start: 0.8262 (m) cc_final: 0.7979 (p) REVERT: G 285 ARG cc_start: 0.8267 (mpt90) cc_final: 0.8053 (mmm160) REVERT: G 290 LYS cc_start: 0.8699 (mtmm) cc_final: 0.8479 (mtmm) REVERT: G 298 GLN cc_start: 0.8187 (mm-40) cc_final: 0.7684 (mp10) REVERT: G 316 LEU cc_start: 0.7277 (mt) cc_final: 0.6727 (mp) REVERT: G 319 GLU cc_start: 0.8250 (mt-10) cc_final: 0.7410 (pm20) REVERT: G 320 ILE cc_start: 0.8357 (mt) cc_final: 0.7205 (mt) REVERT: G 321 PHE cc_start: 0.8205 (m-80) cc_final: 0.7654 (m-80) REVERT: G 325 ASN cc_start: 0.8051 (m110) cc_final: 0.7559 (m110) REVERT: G 337 VAL cc_start: 0.5666 (t) cc_final: 0.5326 (m) REVERT: G 355 SER cc_start: 0.7512 (t) cc_final: 0.7279 (p) REVERT: G 362 ASP cc_start: 0.7980 (m-30) cc_final: 0.7135 (p0) REVERT: G 363 LEU cc_start: 0.7591 (tp) cc_final: 0.7104 (mt) REVERT: G 371 ARG cc_start: 0.6107 (mtm110) cc_final: 0.5825 (mtm180) REVERT: G 377 LYS cc_start: 0.8471 (ttmt) cc_final: 0.8068 (ttmt) REVERT: G 381 ARG cc_start: 0.7973 (ttt-90) cc_final: 0.7204 (ttt90) REVERT: G 385 GLU cc_start: 0.8326 (pt0) cc_final: 0.7743 (pp20) REVERT: G 386 ARG cc_start: 0.8256 (mtp85) cc_final: 0.7868 (mtp85) REVERT: G 387 ARG cc_start: 0.8279 (tpt170) cc_final: 0.7651 (tpm170) REVERT: G 400 LEU cc_start: 0.8609 (tp) cc_final: 0.8358 (tp) REVERT: G 409 GLU cc_start: 0.7931 (mm-30) cc_final: 0.7698 (mm-30) REVERT: G 419 LEU cc_start: 0.7787 (mt) cc_final: 0.7466 (mt) REVERT: G 427 GLN cc_start: 0.8068 (tp40) cc_final: 0.7868 (tp40) REVERT: G 432 LYS cc_start: 0.8009 (mtpp) cc_final: 0.7441 (mtpp) REVERT: G 443 LYS cc_start: 0.8686 (ttmt) cc_final: 0.8267 (ttmt) REVERT: G 447 LEU cc_start: 0.7812 (tp) cc_final: 0.7486 (tp) REVERT: G 448 ASP cc_start: 0.7204 (p0) cc_final: 0.6361 (p0) REVERT: G 451 ARG cc_start: 0.7624 (mtm180) cc_final: 0.6993 (mtm180) REVERT: H 42 GLU cc_start: 0.6524 (mt-10) cc_final: 0.6055 (mt-10) REVERT: H 47 GLN cc_start: 0.6904 (mm-40) cc_final: 0.6703 (mm-40) REVERT: H 51 ARG cc_start: 0.8724 (mmm-85) cc_final: 0.7676 (mtt180) REVERT: H 52 ARG cc_start: 0.8204 (mtt-85) cc_final: 0.7677 (ttm-80) REVERT: H 60 MET cc_start: 0.8026 (ttp) cc_final: 0.7649 (ttp) REVERT: H 63 ASN cc_start: 0.7688 (m-40) cc_final: 0.7417 (m-40) REVERT: H 90 GLN cc_start: 0.7928 (tp-100) cc_final: 0.7188 (tp-100) REVERT: H 108 SER cc_start: 0.7930 (t) cc_final: 0.7206 (p) REVERT: H 113 LYS cc_start: 0.7836 (mtmm) cc_final: 0.7381 (mtmm) REVERT: H 117 LEU cc_start: 0.8462 (mt) cc_final: 0.8070 (mt) REVERT: H 127 ILE cc_start: 0.7342 (mm) cc_final: 0.7093 (mm) REVERT: H 129 ILE cc_start: 0.7680 (pt) cc_final: 0.7456 (pt) REVERT: H 132 GLU cc_start: 0.6604 (mm-30) cc_final: 0.6140 (mm-30) REVERT: H 165 MET cc_start: 0.7014 (mtp) cc_final: 0.6807 (mtp) REVERT: H 169 TYR cc_start: 0.6173 (m-80) cc_final: 0.5824 (m-80) REVERT: H 174 LYS cc_start: 0.8517 (mtpp) cc_final: 0.7843 (mtmm) REVERT: H 175 MET cc_start: 0.8175 (tpt) cc_final: 0.7693 (mmt) REVERT: H 177 ASP cc_start: 0.8160 (m-30) cc_final: 0.7896 (m-30) REVERT: H 183 LYS cc_start: 0.8217 (mtpt) cc_final: 0.7675 (mtpt) REVERT: H 206 PHE cc_start: 0.6281 (t80) cc_final: 0.6004 (t80) REVERT: H 212 TYR cc_start: 0.5994 (m-80) cc_final: 0.5690 (m-80) REVERT: H 215 MET cc_start: 0.6607 (mmp) cc_final: 0.6147 (mmp) REVERT: H 232 ARG cc_start: 0.7820 (tmm160) cc_final: 0.7084 (tmt170) REVERT: H 243 GLU cc_start: 0.7234 (mt-10) cc_final: 0.6340 (mt-10) REVERT: H 244 ILE cc_start: 0.8042 (tt) cc_final: 0.7774 (tp) REVERT: H 247 ILE cc_start: 0.8219 (mt) cc_final: 0.7988 (mm) REVERT: H 252 GLN cc_start: 0.7995 (mm-40) cc_final: 0.7019 (mm-40) REVERT: H 255 LEU cc_start: 0.8050 (pp) cc_final: 0.7739 (pp) REVERT: H 267 SER cc_start: 0.7754 (t) cc_final: 0.7296 (t) REVERT: H 272 GLN cc_start: 0.8154 (mm110) cc_final: 0.7731 (mm110) REVERT: H 273 ILE cc_start: 0.8445 (tp) cc_final: 0.7863 (pt) REVERT: H 281 LYS cc_start: 0.8411 (tmtt) cc_final: 0.8157 (tttt) REVERT: H 294 PHE cc_start: 0.7922 (t80) cc_final: 0.7131 (t80) REVERT: H 300 MET cc_start: 0.7798 (mmp) cc_final: 0.7123 (mmm) REVERT: H 303 ILE cc_start: 0.7930 (mm) cc_final: 0.7593 (mt) REVERT: H 310 ASN cc_start: 0.8148 (m-40) cc_final: 0.7798 (m-40) REVERT: H 353 ILE cc_start: 0.7486 (mm) cc_final: 0.7274 (mm) REVERT: H 362 GLN cc_start: 0.8549 (mp10) cc_final: 0.8157 (mp10) REVERT: H 379 LEU cc_start: 0.7749 (tp) cc_final: 0.7540 (tp) REVERT: H 382 ASP cc_start: 0.8387 (p0) cc_final: 0.8108 (p0) REVERT: H 384 LEU cc_start: 0.7905 (tp) cc_final: 0.7655 (tp) REVERT: H 389 LYS cc_start: 0.8463 (tttm) cc_final: 0.7905 (ttpp) REVERT: H 397 ARG cc_start: 0.8161 (mtt-85) cc_final: 0.7946 (mpt-90) REVERT: H 405 VAL cc_start: 0.8173 (t) cc_final: 0.7948 (m) REVERT: H 422 ASP cc_start: 0.8064 (m-30) cc_final: 0.7695 (m-30) REVERT: H 424 LYS cc_start: 0.8513 (mmmm) cc_final: 0.8220 (ptpp) REVERT: H 432 ASP cc_start: 0.7202 (p0) cc_final: 0.6721 (p0) REVERT: H 436 SER cc_start: 0.8823 (t) cc_final: 0.8535 (p) REVERT: H 438 LYS cc_start: 0.8472 (ttmt) cc_final: 0.7891 (ttmt) REVERT: H 441 GLN cc_start: 0.8308 (mt0) cc_final: 0.7879 (mt0) REVERT: I 29 HIS cc_start: 0.7922 (p90) cc_final: 0.7386 (p90) REVERT: I 30 ILE cc_start: 0.8341 (mm) cc_final: 0.7895 (tp) REVERT: I 56 GLU cc_start: 0.8080 (mt-10) cc_final: 0.7573 (mm-30) REVERT: I 68 LYS cc_start: 0.8078 (mtmm) cc_final: 0.7827 (ptmt) REVERT: I 102 PHE cc_start: 0.7166 (t80) cc_final: 0.6933 (t80) REVERT: I 122 MET cc_start: 0.7835 (tpt) cc_final: 0.7411 (tmm) REVERT: I 123 GLU cc_start: 0.7880 (mm-30) cc_final: 0.7568 (tm-30) REVERT: I 124 ASN cc_start: 0.8379 (m-40) cc_final: 0.7116 (m-40) REVERT: I 126 ARG cc_start: 0.7445 (mtp85) cc_final: 0.7123 (mtp85) REVERT: I 177 LYS cc_start: 0.7347 (tttm) cc_final: 0.7122 (tttm) REVERT: I 187 GLU cc_start: 0.8368 (mt-10) cc_final: 0.7833 (mm-30) REVERT: I 199 VAL cc_start: 0.7014 (t) cc_final: 0.6684 (p) REVERT: I 215 SER cc_start: 0.8474 (t) cc_final: 0.8213 (p) REVERT: I 236 GLU cc_start: 0.7273 (mm-30) cc_final: 0.6441 (mm-30) REVERT: I 239 LYS cc_start: 0.7748 (ptpp) cc_final: 0.7351 (ptpp) REVERT: I 240 LYS cc_start: 0.7156 (ttpp) cc_final: 0.6744 (ttpp) REVERT: I 250 HIS cc_start: 0.7567 (t70) cc_final: 0.6804 (t70) REVERT: I 252 LEU cc_start: 0.8870 (mt) cc_final: 0.8561 (mm) REVERT: I 269 MET cc_start: 0.7110 (mmp) cc_final: 0.6771 (mmp) REVERT: I 279 GLU cc_start: 0.7851 (pt0) cc_final: 0.7208 (pt0) REVERT: I 283 LYS cc_start: 0.8184 (tttp) cc_final: 0.7722 (ttmm) REVERT: I 285 ARG cc_start: 0.7272 (mtm-85) cc_final: 0.6994 (ttm170) REVERT: I 288 VAL cc_start: 0.8076 (t) cc_final: 0.7816 (p) REVERT: I 289 ASN cc_start: 0.8210 (m-40) cc_final: 0.7805 (m-40) REVERT: I 292 VAL cc_start: 0.8356 (t) cc_final: 0.8103 (p) REVERT: I 294 LYS cc_start: 0.8536 (ttmm) cc_final: 0.8293 (mtpp) REVERT: I 311 ASP cc_start: 0.6425 (t0) cc_final: 0.4985 (t0) REVERT: I 312 GLU cc_start: 0.6996 (mp0) cc_final: 0.6753 (mp0) REVERT: I 317 ASP cc_start: 0.6367 (t0) cc_final: 0.5730 (t0) REVERT: I 319 GLU cc_start: 0.7094 (pm20) cc_final: 0.6808 (pm20) REVERT: I 344 MET cc_start: 0.5676 (mmm) cc_final: 0.5163 (mmm) REVERT: I 357 HIS cc_start: 0.6646 (m90) cc_final: 0.6399 (m90) REVERT: I 370 VAL cc_start: 0.8348 (t) cc_final: 0.8084 (p) REVERT: I 391 GLU cc_start: 0.8115 (tt0) cc_final: 0.7340 (tm-30) REVERT: I 396 GLU cc_start: 0.8059 (tp30) cc_final: 0.7841 (tp30) REVERT: I 425 LEU cc_start: 0.8488 (mp) cc_final: 0.7912 (tt) REVERT: I 443 LYS cc_start: 0.8308 (pttm) cc_final: 0.7573 (pttm) REVERT: J 19 LEU cc_start: 0.7135 (mp) cc_final: 0.6871 (mp) REVERT: J 20 ILE cc_start: 0.6889 (mm) cc_final: 0.6664 (pt) REVERT: J 34 ASN cc_start: 0.8817 (p0) cc_final: 0.8528 (p0) REVERT: J 44 MET cc_start: 0.6969 (mtp) cc_final: 0.6654 (mtp) REVERT: J 47 GLN cc_start: 0.7713 (mm-40) cc_final: 0.7060 (mm-40) REVERT: J 52 ARG cc_start: 0.7991 (ttp-110) cc_final: 0.7543 (ptm-80) REVERT: J 60 MET cc_start: 0.8515 (ttm) cc_final: 0.7619 (tpp) REVERT: J 107 PHE cc_start: 0.7547 (m-80) cc_final: 0.7106 (m-80) REVERT: J 113 LYS cc_start: 0.7854 (ptpp) cc_final: 0.7447 (ptpp) REVERT: J 115 GLU cc_start: 0.7662 (tp30) cc_final: 0.7202 (tp30) REVERT: J 122 ARG cc_start: 0.7896 (ttm-80) cc_final: 0.7508 (ttm-80) REVERT: J 123 LYS cc_start: 0.8228 (mmmt) cc_final: 0.7793 (mmmt) REVERT: J 125 ILE cc_start: 0.7985 (mm) cc_final: 0.7217 (tp) REVERT: J 129 ILE cc_start: 0.7774 (mt) cc_final: 0.6812 (pt) REVERT: J 139 GLU cc_start: 0.7820 (tt0) cc_final: 0.7367 (tt0) REVERT: J 144 GLN cc_start: 0.7948 (tt0) cc_final: 0.7585 (tt0) REVERT: J 175 MET cc_start: 0.8319 (mmp) cc_final: 0.7876 (mmm) REVERT: J 241 LEU cc_start: 0.8552 (mt) cc_final: 0.8269 (mt) REVERT: J 242 HIS cc_start: 0.7580 (t-90) cc_final: 0.7057 (t-90) REVERT: J 243 GLU cc_start: 0.7239 (mt-10) cc_final: 0.6736 (mt-10) REVERT: J 252 GLN cc_start: 0.7613 (tp40) cc_final: 0.7335 (tp-100) REVERT: J 258 PHE cc_start: 0.7390 (m-80) cc_final: 0.7053 (m-80) REVERT: J 266 ARG cc_start: 0.7023 (mtm-85) cc_final: 0.6491 (mtm-85) REVERT: J 271 ASP cc_start: 0.7706 (m-30) cc_final: 0.7346 (m-30) REVERT: J 276 LYS cc_start: 0.8160 (mptt) cc_final: 0.7682 (tptt) REVERT: J 306 PHE cc_start: 0.7825 (m-80) cc_final: 0.7511 (m-10) REVERT: J 311 ARG cc_start: 0.7813 (tpt-90) cc_final: 0.6724 (tpt-90) REVERT: J 314 GLU cc_start: 0.7840 (mt-10) cc_final: 0.7468 (mt-10) REVERT: J 315 ASP cc_start: 0.8066 (m-30) cc_final: 0.7731 (m-30) REVERT: J 337 TYR cc_start: 0.8033 (p90) cc_final: 0.7723 (p90) REVERT: J 338 LYS cc_start: 0.8426 (ttmt) cc_final: 0.8133 (tttt) REVERT: J 358 SER cc_start: 0.7780 (t) cc_final: 0.7216 (m) REVERT: J 361 GLU cc_start: 0.7799 (pt0) cc_final: 0.7530 (pt0) REVERT: J 365 LYS cc_start: 0.8454 (pttp) cc_final: 0.8237 (ttpp) REVERT: J 374 GLU cc_start: 0.7642 (tp30) cc_final: 0.7090 (tp30) REVERT: J 378 GLU cc_start: 0.7042 (mp0) cc_final: 0.6712 (mp0) REVERT: J 389 LYS cc_start: 0.7728 (ttpp) cc_final: 0.7240 (tppt) REVERT: J 390 THR cc_start: 0.8563 (m) cc_final: 0.8041 (p) REVERT: J 393 GLU cc_start: 0.7699 (mt-10) cc_final: 0.7379 (mt-10) REVERT: J 402 LEU cc_start: 0.8026 (mt) cc_final: 0.7610 (mt) REVERT: J 411 MET cc_start: 0.8306 (ttp) cc_final: 0.8037 (ttp) REVERT: J 414 LYS cc_start: 0.8489 (mmmt) cc_final: 0.8139 (mmmt) REVERT: J 422 ASP cc_start: 0.7378 (t0) cc_final: 0.6824 (t70) REVERT: J 433 SER cc_start: 0.8451 (m) cc_final: 0.8246 (m) REVERT: J 438 LYS cc_start: 0.8514 (mmtt) cc_final: 0.8183 (mmtt) REVERT: J 442 GLU cc_start: 0.7651 (mp0) cc_final: 0.7339 (mp0) REVERT: J 450 ASP cc_start: 0.7830 (t70) cc_final: 0.7015 (t0) REVERT: J 451 GLN cc_start: 0.7877 (mm-40) cc_final: 0.7394 (mm-40) REVERT: K 117 MET cc_start: 0.6634 (ptt) cc_final: 0.6368 (pmm) REVERT: K 119 GLU cc_start: 0.8186 (tt0) cc_final: 0.7958 (tt0) REVERT: K 155 MET cc_start: 0.6254 (mtm) cc_final: 0.5652 (mtm) REVERT: K 170 ARG cc_start: 0.8218 (ttt90) cc_final: 0.7923 (tmt170) REVERT: K 182 LYS cc_start: 0.8700 (ptmm) cc_final: 0.8360 (pptt) REVERT: K 467 TYR cc_start: 0.7542 (m-80) cc_final: 0.6681 (m-80) REVERT: K 471 LYS cc_start: 0.8800 (pttp) cc_final: 0.7972 (tptt) REVERT: K 513 LYS cc_start: 0.9191 (tmtt) cc_final: 0.8909 (tmtt) REVERT: K 545 THR cc_start: 0.8149 (m) cc_final: 0.7798 (p) REVERT: K 574 LYS cc_start: 0.9313 (mptt) cc_final: 0.9109 (mmtt) REVERT: K 578 LYS cc_start: 0.8606 (tptt) cc_final: 0.8002 (tptt) REVERT: K 609 PHE cc_start: 0.7387 (t80) cc_final: 0.6967 (t80) REVERT: K 615 GLU cc_start: 0.8056 (tp30) cc_final: 0.7439 (pt0) REVERT: K 618 MET cc_start: 0.7802 (ptp) cc_final: 0.7459 (tmm) REVERT: Q 34 LEU cc_start: 0.8848 (tp) cc_final: 0.8341 (tp) REVERT: Q 62 GLU cc_start: 0.8339 (tp30) cc_final: 0.7407 (tp30) REVERT: Q 66 LEU cc_start: 0.8299 (mt) cc_final: 0.7997 (mt) REVERT: Q 76 LYS cc_start: 0.8084 (mttt) cc_final: 0.7853 (mttt) REVERT: Q 84 LEU cc_start: 0.8169 (mt) cc_final: 0.7946 (mt) REVERT: Q 85 GLN cc_start: 0.7512 (tm-30) cc_final: 0.7233 (tm-30) REVERT: Q 94 LEU cc_start: 0.8320 (mm) cc_final: 0.7966 (mp) REVERT: Q 101 VAL cc_start: 0.8663 (t) cc_final: 0.7908 (t) REVERT: Q 105 GLN cc_start: 0.7766 (mp10) cc_final: 0.7267 (mp10) REVERT: Q 113 HIS cc_start: 0.7644 (t70) cc_final: 0.6897 (t70) REVERT: Q 115 ASN cc_start: 0.8067 (m-40) cc_final: 0.7280 (m-40) REVERT: R 51 THR cc_start: 0.8141 (p) cc_final: 0.7881 (t) REVERT: R 57 ILE cc_start: 0.8502 (tt) cc_final: 0.7800 (pt) REVERT: R 60 LYS cc_start: 0.8686 (tppp) cc_final: 0.8387 (tppp) REVERT: R 62 MET cc_start: 0.8704 (mmp) cc_final: 0.8391 (mmp) REVERT: R 64 ILE cc_start: 0.9102 (mm) cc_final: 0.8842 (mm) REVERT: R 68 PHE cc_start: 0.8441 (t80) cc_final: 0.8113 (t80) REVERT: R 73 PHE cc_start: 0.8940 (t80) cc_final: 0.8671 (t80) REVERT: R 112 HIS cc_start: 0.7831 (m90) cc_final: 0.7231 (m90) REVERT: R 119 ARG cc_start: 0.8808 (mtt-85) cc_final: 0.8227 (mtt-85) REVERT: S 26 PHE cc_start: 0.8272 (m-10) cc_final: 0.7799 (m-10) REVERT: S 66 LEU cc_start: 0.9156 (mt) cc_final: 0.8461 (mt) REVERT: S 76 LYS cc_start: 0.7457 (mmmt) cc_final: 0.7109 (tppt) REVERT: S 80 ILE cc_start: 0.8239 (pt) cc_final: 0.8021 (pt) REVERT: S 84 LEU cc_start: 0.8085 (tt) cc_final: 0.7777 (tt) REVERT: S 86 LEU cc_start: 0.8990 (mm) cc_final: 0.8701 (mp) REVERT: S 88 ILE cc_start: 0.8315 (mp) cc_final: 0.8102 (mp) REVERT: S 105 GLN cc_start: 0.6670 (mp10) cc_final: 0.6066 (mp10) REVERT: S 109 LEU cc_start: 0.8654 (mm) cc_final: 0.8405 (mm) REVERT: T 46 LYS cc_start: 0.9025 (mttt) cc_final: 0.8330 (mttt) REVERT: T 49 LYS cc_start: 0.8898 (tppt) cc_final: 0.8498 (mmmt) REVERT: T 50 GLN cc_start: 0.8655 (mt0) cc_final: 0.8205 (mt0) REVERT: T 60 LYS cc_start: 0.8018 (tptp) cc_final: 0.7374 (tptp) REVERT: T 62 MET cc_start: 0.8334 (mmt) cc_final: 0.7976 (mmt) REVERT: T 70 ASN cc_start: 0.7910 (m110) cc_final: 0.7225 (m110) REVERT: T 74 GLU cc_start: 0.8539 (mt-10) cc_final: 0.8269 (mt-10) REVERT: T 82 LYS cc_start: 0.8897 (mttp) cc_final: 0.8247 (mttp) REVERT: T 86 TYR cc_start: 0.8033 (m-80) cc_final: 0.7047 (m-80) REVERT: T 89 LYS cc_start: 0.7671 (mmmt) cc_final: 0.7249 (mmmt) REVERT: T 95 ARG cc_start: 0.8625 (ttt90) cc_final: 0.7981 (ttt90) REVERT: T 98 GLN cc_start: 0.8114 (tt0) cc_final: 0.7136 (tp40) REVERT: T 102 ARG cc_start: 0.8423 (mmt180) cc_final: 0.7598 (mmt180) REVERT: T 111 LYS cc_start: 0.8632 (ttpt) cc_final: 0.8351 (ttpt) REVERT: T 123 LYS cc_start: 0.8189 (ttpp) cc_final: 0.7874 (ttpp) REVERT: U 45 THR cc_start: 0.8070 (p) cc_final: 0.7672 (p) REVERT: U 52 ARG cc_start: 0.8395 (ptp90) cc_final: 0.7838 (ptp90) REVERT: U 70 LEU cc_start: 0.8344 (mp) cc_final: 0.8029 (mm) REVERT: U 82 LEU cc_start: 0.8283 (mt) cc_final: 0.7839 (mt) REVERT: U 93 GLN cc_start: 0.8263 (tt0) cc_final: 0.7740 (tm-30) REVERT: U 120 MET cc_start: 0.6441 (mtt) cc_final: 0.6136 (mtt) REVERT: U 126 LEU cc_start: 0.8612 (tp) cc_final: 0.8392 (tp) REVERT: U 129 ARG cc_start: 0.7989 (ttt90) cc_final: 0.7325 (ttt90) REVERT: V 25 ASN cc_start: 0.8033 (m-40) cc_final: 0.7789 (m-40) REVERT: V 35 ARG cc_start: 0.8082 (mmm160) cc_final: 0.7805 (mmm-85) REVERT: V 47 SER cc_start: 0.7016 (t) cc_final: 0.6601 (t) REVERT: V 52 GLU cc_start: 0.7413 (mp0) cc_final: 0.7102 (mp0) REVERT: V 59 LYS cc_start: 0.8633 (tptm) cc_final: 0.7974 (tttp) REVERT: V 61 PHE cc_start: 0.8363 (t80) cc_final: 0.8050 (t80) REVERT: V 63 GLU cc_start: 0.8605 (mt-10) cc_final: 0.7897 (mt-10) REVERT: V 64 ASN cc_start: 0.8292 (m-40) cc_final: 0.7921 (m-40) REVERT: V 66 ILE cc_start: 0.8655 (mt) cc_final: 0.8260 (tt) REVERT: V 74 GLU cc_start: 0.8513 (mt-10) cc_final: 0.8170 (mt-10) REVERT: V 96 THR cc_start: 0.7739 (m) cc_final: 0.7141 (p) REVERT: V 98 TYR cc_start: 0.7358 (m-80) cc_final: 0.7151 (m-80) REVERT: W 52 ARG cc_start: 0.8125 (mpt180) cc_final: 0.7686 (mpt180) REVERT: W 56 LYS cc_start: 0.7846 (mttt) cc_final: 0.7531 (mttt) REVERT: W 68 GLN cc_start: 0.8673 (tt0) cc_final: 0.7664 (tt0) REVERT: W 69 ARG cc_start: 0.8434 (mtm180) cc_final: 0.7989 (mtm180) REVERT: W 72 ARG cc_start: 0.8529 (mtt-85) cc_final: 0.7873 (mtm-85) REVERT: W 74 ILE cc_start: 0.8893 (mt) cc_final: 0.8377 (mt) REVERT: W 78 PHE cc_start: 0.7314 (m-80) cc_final: 0.6704 (m-80) REVERT: W 90 MET cc_start: 0.7370 (mmp) cc_final: 0.7025 (mmp) REVERT: W 97 GLU cc_start: 0.8495 (mt-10) cc_final: 0.7965 (mt-10) REVERT: W 103 LEU cc_start: 0.8420 (mm) cc_final: 0.8069 (mm) REVERT: W 115 LYS cc_start: 0.8766 (mptt) cc_final: 0.8478 (mptt) REVERT: W 128 ARG cc_start: 0.8565 (ttt90) cc_final: 0.8000 (ttt90) REVERT: W 129 ARG cc_start: 0.8657 (tmt-80) cc_final: 0.8029 (tmt-80) REVERT: W 130 ILE cc_start: 0.9320 (mm) cc_final: 0.8681 (mm) REVERT: X 37 LEU cc_start: 0.8252 (mm) cc_final: 0.8019 (mm) REVERT: X 39 ARG cc_start: 0.8339 (mmt180) cc_final: 0.7990 (tpp-160) REVERT: X 52 GLU cc_start: 0.7917 (tm-30) cc_final: 0.7465 (tm-30) REVERT: X 55 ARG cc_start: 0.8388 (mtt90) cc_final: 0.8044 (mtt180) REVERT: X 59 LYS cc_start: 0.8927 (pttt) cc_final: 0.8309 (pttt) REVERT: X 64 ASN cc_start: 0.8872 (m-40) cc_final: 0.8483 (m110) REVERT: X 67 ARG cc_start: 0.8504 (ttp-110) cc_final: 0.8182 (ttp-110) REVERT: X 75 HIS cc_start: 0.8521 (t70) cc_final: 0.8233 (t70) REVERT: X 90 LEU cc_start: 0.8799 (mt) cc_final: 0.8554 (mt) REVERT: X 91 LYS cc_start: 0.9012 (tmtt) cc_final: 0.8509 (tmtt) REVERT: X 92 ARG cc_start: 0.8554 (tpt90) cc_final: 0.8250 (mmm160) REVERT: X 93 GLN cc_start: 0.8312 (tp-100) cc_final: 0.7916 (tp-100) outliers start: 1 outliers final: 1 residues processed: 1719 average time/residue: 0.7026 time to fit residues: 1920.9873 Evaluate side-chains 1650 residues out of total 4663 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1649 time to evaluate : 4.462 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 562 random chunks: chunk 354 optimal weight: 0.0570 chunk 474 optimal weight: 4.9990 chunk 136 optimal weight: 2.9990 chunk 411 optimal weight: 0.9990 chunk 65 optimal weight: 0.9980 chunk 123 optimal weight: 1.9990 chunk 446 optimal weight: 0.6980 chunk 186 optimal weight: 1.9990 chunk 458 optimal weight: 7.9990 chunk 56 optimal weight: 1.9990 chunk 82 optimal weight: 6.9990 overall best weight: 0.9502 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 246 ASN ** C 430 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 106 ASN D 109 ASN ** D 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 29 HIS E 51 GLN F 242 HIS F 248 ASN F 451 GLN ** G 238 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 256 ASN G 417 GLN ** H 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 408 GLN H 455 GLN I 417 GLN ** I 440 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 49 GLN ** K 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 32 HIS ** T 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 27 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4094 r_free = 0.4094 target = 0.152121 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3717 r_free = 0.3717 target = 0.121678 restraints weight = 116141.853| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3779 r_free = 0.3779 target = 0.126623 restraints weight = 71873.235| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3819 r_free = 0.3819 target = 0.129436 restraints weight = 45809.558| |-----------------------------------------------------------------------------| r_work (final): 0.3797 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6814 moved from start: 0.4386 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 51389 Z= 0.209 Angle : 0.649 11.241 70958 Z= 0.348 Chirality : 0.043 0.271 8159 Planarity : 0.005 0.107 7761 Dihedral : 23.009 179.277 9801 Min Nonbonded Distance : 1.861 Molprobity Statistics. All-atom Clashscore : 12.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.06 % Favored : 96.94 % Rotamer: Outliers : 0.02 % Allowed : 0.36 % Favored : 99.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.32 (0.11), residues: 5263 helix: 0.99 (0.10), residues: 2577 sheet: -0.12 (0.19), residues: 725 loop : -0.58 (0.14), residues: 1961 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP A 706 HIS 0.009 0.001 HIS S 83 PHE 0.025 0.001 PHE E 125 TYR 0.029 0.002 TYR X 88 ARG 0.016 0.001 ARG K 170 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 24483.94 seconds wall clock time: 425 minutes 55.02 seconds (25555.02 seconds total)