Starting phenix.real_space_refine on Fri Mar 6 09:10:23 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9qo3_53255/03_2026/9qo3_53255.cif Found real_map, /net/cci-nas-00/data/ceres_data/9qo3_53255/03_2026/9qo3_53255.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9qo3_53255/03_2026/9qo3_53255.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9qo3_53255/03_2026/9qo3_53255.map" model { file = "/net/cci-nas-00/data/ceres_data/9qo3_53255/03_2026/9qo3_53255.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9qo3_53255/03_2026/9qo3_53255.cif" } resolution = 4.6 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.034 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Zn 1 6.06 5 P 6 5.49 5 S 158 5.16 5 C 18320 2.51 5 N 4916 2.21 5 O 5449 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 38 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 28850 Number of models: 1 Model: "" Number of chains: 16 Chain: "A" Number of atoms: 3291 Number of conformers: 1 Conformer: "" Number of residues, atoms: 414, 3291 Classifications: {'peptide': 414} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 9, 'TRANS': 404} Chain breaks: 2 Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 23 Planarities with less than four sites: {'PHE:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "C" Number of atoms: 3191 Number of conformers: 1 Conformer: "" Number of residues, atoms: 400, 3191 Classifications: {'peptide': 400} Link IDs: {'PTRANS': 13, 'TRANS': 386} Chain breaks: 1 Chain: "D" Number of atoms: 2815 Number of conformers: 1 Conformer: "" Number of residues, atoms: 351, 2815 Classifications: {'peptide': 351} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 8, 'TRANS': 342} Chain breaks: 2 Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'TYR:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "E" Number of atoms: 2377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 300, 2377 Classifications: {'peptide': 300} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 10, 'TRANS': 289} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "F" Number of atoms: 2244 Number of conformers: 1 Conformer: "" Number of residues, atoms: 282, 2244 Classifications: {'peptide': 282} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 271} Chain breaks: 1 Chain: "G" Number of atoms: 1705 Number of conformers: 1 Conformer: "" Number of residues, atoms: 216, 1705 Classifications: {'peptide': 216} Link IDs: {'PTRANS': 4, 'TRANS': 211} Chain: "H" Number of atoms: 1374 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1374 Classifications: {'peptide': 172} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 161} Chain breaks: 1 Chain: "I" Number of atoms: 4156 Number of conformers: 1 Conformer: "" Number of residues, atoms: 577, 4156 Classifications: {'peptide': 577} Incomplete info: {'truncation_to_alanine': 144} Link IDs: {'PTRANS': 8, 'TRANS': 568} Chain breaks: 11 Unresolved non-hydrogen bonds: 610 Unresolved non-hydrogen angles: 747 Unresolved non-hydrogen dihedrals: 525 Unresolved non-hydrogen chiralities: 20 Planarities with less than four sites: {'GLU:plan': 28, 'HIS:plan': 3, 'TYR:plan': 11, 'ASN:plan1': 5, 'ASP:plan': 14, 'PHE:plan': 3, 'GLN:plan1': 8, 'TRP:plan': 1, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 380 Chain: "L" Number of atoms: 1021 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1021 Classifications: {'peptide': 127} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 4, 'TRANS': 122} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "M" Number of atoms: 2561 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2561 Classifications: {'peptide': 324} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 13, 'TRANS': 310} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "N" Number of atoms: 614 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 614 Classifications: {'peptide': 71} Link IDs: {'PTRANS': 6, 'TRANS': 64} Chain: "B" Number of atoms: 3284 Number of conformers: 1 Conformer: "" Number of residues, atoms: 404, 3284 Classifications: {'peptide': 404} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 10, 'TRANS': 393} Chain breaks: 1 Unresolved non-hydrogen bonds: 21 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 17 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "P" Number of atoms: 179 Number of conformers: 1 Conformer: "" Number of residues, atoms: 21, 179 Classifications: {'peptide': 21} Modifications used: {'COO': 1} Link IDs: {'TRANS': 20} Chain: "E" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 36 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 36 Unusual residues: {'IHP': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Time building chain proxies: 6.40, per 1000 atoms: 0.22 Number of scatterers: 28850 At special positions: 0 Unit cell: (138.24, 219.24, 191.16, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 1 29.99 S 158 16.00 P 6 15.00 O 5449 8.00 N 4916 7.00 C 18320 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS G 178 " - pdb=" SG CYS G 181 " distance=2.05 Simple disulfide: pdb=" SG CYS M 240 " - pdb=" SG CYS M 266 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.49 Conformation dependent library (CDL) restraints added in 1.1 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN E 401 " pdb="ZN ZN E 401 " - pdb=" NE2 HIS E 138 " pdb="ZN ZN E 401 " - pdb=" ND1 HIS E 140 " 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7030 Finding SS restraints... Secondary structure from input PDB file: 177 helices and 14 sheets defined 66.9% alpha, 5.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.10 Creating SS restraints... Processing helix chain 'A' and resid 43 through 48 Processing helix chain 'A' and resid 53 through 66 removed outlier: 3.971A pdb=" N ILE A 57 " --> pdb=" O GLY A 53 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N HIS A 66 " --> pdb=" O PHE A 62 " (cutoff:3.500A) Processing helix chain 'A' and resid 70 through 83 removed outlier: 4.052A pdb=" N GLN A 83 " --> pdb=" O LEU A 79 " (cutoff:3.500A) Processing helix chain 'A' and resid 87 through 105 removed outlier: 3.790A pdb=" N TYR A 91 " --> pdb=" O ASN A 87 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLU A 92 " --> pdb=" O VAL A 88 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N GLU A 93 " --> pdb=" O ASP A 89 " (cutoff:3.500A) Processing helix chain 'A' and resid 128 through 156 removed outlier: 3.692A pdb=" N GLU A 132 " --> pdb=" O THR A 128 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N LEU A 149 " --> pdb=" O LEU A 145 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N LYS A 150 " --> pdb=" O ASP A 146 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ASN A 151 " --> pdb=" O THR A 147 " (cutoff:3.500A) Processing helix chain 'A' and resid 157 through 176 Processing helix chain 'A' and resid 177 through 187 Processing helix chain 'A' and resid 194 through 213 removed outlier: 3.635A pdb=" N VAL A 198 " --> pdb=" O SER A 194 " (cutoff:3.500A) Processing helix chain 'A' and resid 214 through 228 Processing helix chain 'A' and resid 240 through 260 removed outlier: 4.256A pdb=" N LEU A 246 " --> pdb=" O THR A 242 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA A 260 " --> pdb=" O ALA A 256 " (cutoff:3.500A) Processing helix chain 'A' and resid 263 through 271 Processing helix chain 'A' and resid 284 through 301 removed outlier: 3.508A pdb=" N LEU A 298 " --> pdb=" O GLY A 294 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ALA A 299 " --> pdb=" O LEU A 295 " (cutoff:3.500A) Processing helix chain 'A' and resid 302 through 310 Processing helix chain 'A' and resid 313 through 322 removed outlier: 3.580A pdb=" N LYS A 317 " --> pdb=" O SER A 313 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N LEU A 318 " --> pdb=" O SER A 314 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N PHE A 319 " --> pdb=" O SER A 315 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N LEU A 322 " --> pdb=" O LEU A 318 " (cutoff:3.500A) Processing helix chain 'A' and resid 323 through 335 removed outlier: 4.185A pdb=" N ARG A 327 " --> pdb=" O GLU A 323 " (cutoff:3.500A) Processing helix chain 'A' and resid 337 through 353 removed outlier: 3.713A pdb=" N ASN A 351 " --> pdb=" O GLU A 347 " (cutoff:3.500A) Processing helix chain 'A' and resid 358 through 360 No H-bonds generated for 'chain 'A' and resid 358 through 360' Processing helix chain 'A' and resid 361 through 379 removed outlier: 3.563A pdb=" N GLN A 368 " --> pdb=" O THR A 364 " (cutoff:3.500A) Processing helix chain 'A' and resid 386 through 393 Processing helix chain 'A' and resid 396 through 411 Processing helix chain 'A' and resid 430 through 463 Processing helix chain 'C' and resid 5 through 16 Processing helix chain 'C' and resid 20 through 31 removed outlier: 4.049A pdb=" N LEU C 24 " --> pdb=" O GLN C 20 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLU C 26 " --> pdb=" O THR C 22 " (cutoff:3.500A) Processing helix chain 'C' and resid 32 through 37 Processing helix chain 'C' and resid 56 through 66 Processing helix chain 'C' and resid 73 through 87 removed outlier: 3.528A pdb=" N LEU C 77 " --> pdb=" O ASP C 73 " (cutoff:3.500A) Processing helix chain 'C' and resid 89 through 95 removed outlier: 3.989A pdb=" N ILE C 93 " --> pdb=" O ASN C 89 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N TYR C 95 " --> pdb=" O GLU C 91 " (cutoff:3.500A) Processing helix chain 'C' and resid 98 through 115 removed outlier: 3.571A pdb=" N GLY C 102 " --> pdb=" O ASP C 98 " (cutoff:3.500A) Processing helix chain 'C' and resid 120 through 130 Processing helix chain 'C' and resid 140 through 152 removed outlier: 4.204A pdb=" N ASP C 144 " --> pdb=" O SER C 140 " (cutoff:3.500A) Processing helix chain 'C' and resid 158 through 162 Processing helix chain 'C' and resid 171 through 175 Processing helix chain 'C' and resid 177 through 195 removed outlier: 3.875A pdb=" N PHE C 181 " --> pdb=" O ASP C 177 " (cutoff:3.500A) Processing helix chain 'C' and resid 197 through 210 removed outlier: 3.625A pdb=" N ALA C 201 " --> pdb=" O ASN C 197 " (cutoff:3.500A) Processing helix chain 'C' and resid 217 through 236 Processing helix chain 'C' and resid 246 through 252 removed outlier: 4.295A pdb=" N GLY C 250 " --> pdb=" O SER C 246 " (cutoff:3.500A) Processing helix chain 'C' and resid 252 through 257 Processing helix chain 'C' and resid 257 through 269 removed outlier: 3.639A pdb=" N THR C 269 " --> pdb=" O GLN C 265 " (cutoff:3.500A) Processing helix chain 'C' and resid 271 through 282 Processing helix chain 'C' and resid 282 through 289 Processing helix chain 'C' and resid 293 through 311 removed outlier: 3.767A pdb=" N THR C 311 " --> pdb=" O ILE C 307 " (cutoff:3.500A) Processing helix chain 'C' and resid 319 through 326 Processing helix chain 'C' and resid 330 through 345 Processing helix chain 'C' and resid 369 through 398 removed outlier: 4.246A pdb=" N LEU C 373 " --> pdb=" O ASN C 369 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N HIS C 374 " --> pdb=" O PRO C 370 " (cutoff:3.500A) Processing helix chain 'C' and resid 400 through 408 removed outlier: 3.862A pdb=" N VAL C 404 " --> pdb=" O ASN C 400 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N MET C 408 " --> pdb=" O VAL C 404 " (cutoff:3.500A) Processing helix chain 'D' and resid 40 through 54 removed outlier: 3.540A pdb=" N GLU D 50 " --> pdb=" O LYS D 46 " (cutoff:3.500A) Processing helix chain 'D' and resid 61 through 73 removed outlier: 3.840A pdb=" N LEU D 65 " --> pdb=" O ILE D 61 " (cutoff:3.500A) Processing helix chain 'D' and resid 77 through 90 Processing helix chain 'D' and resid 100 through 117 removed outlier: 3.594A pdb=" N ALA D 104 " --> pdb=" O GLU D 100 " (cutoff:3.500A) Processing helix chain 'D' and resid 119 through 128 removed outlier: 3.620A pdb=" N LEU D 127 " --> pdb=" O ALA D 123 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N VAL D 128 " --> pdb=" O ALA D 124 " (cutoff:3.500A) Processing helix chain 'D' and resid 143 through 159 Processing helix chain 'D' and resid 160 through 176 removed outlier: 4.999A pdb=" N ALA D 166 " --> pdb=" O VAL D 162 " (cutoff:3.500A) removed outlier: 5.086A pdb=" N TYR D 167 " --> pdb=" O GLN D 163 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N LEU D 173 " --> pdb=" O ASN D 169 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N LEU D 174 " --> pdb=" O ARG D 170 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N ASN D 176 " --> pdb=" O SER D 172 " (cutoff:3.500A) Processing helix chain 'D' and resid 180 through 198 removed outlier: 3.756A pdb=" N GLN D 184 " --> pdb=" O ASN D 180 " (cutoff:3.500A) Processing helix chain 'D' and resid 202 through 213 removed outlier: 4.013A pdb=" N GLN D 206 " --> pdb=" O ILE D 202 " (cutoff:3.500A) Processing helix chain 'D' and resid 218 through 236 removed outlier: 3.568A pdb=" N ARG D 222 " --> pdb=" O HIS D 218 " (cutoff:3.500A) Processing helix chain 'D' and resid 239 through 252 removed outlier: 3.601A pdb=" N ASP D 252 " --> pdb=" O THR D 248 " (cutoff:3.500A) Processing helix chain 'D' and resid 254 through 259 removed outlier: 5.586A pdb=" N ALA D 259 " --> pdb=" O GLN D 256 " (cutoff:3.500A) Processing helix chain 'D' and resid 260 through 270 Processing helix chain 'D' and resid 274 through 284 removed outlier: 4.000A pdb=" N MET D 284 " --> pdb=" O GLU D 280 " (cutoff:3.500A) Processing helix chain 'D' and resid 287 through 291 Processing helix chain 'D' and resid 298 through 315 removed outlier: 3.602A pdb=" N LYS D 314 " --> pdb=" O LEU D 310 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU D 315 " --> pdb=" O SER D 311 " (cutoff:3.500A) Processing helix chain 'D' and resid 321 through 329 Processing helix chain 'D' and resid 331 through 345 Processing helix chain 'D' and resid 365 through 390 removed outlier: 3.572A pdb=" N THR D 369 " --> pdb=" O GLU D 365 " (cutoff:3.500A) Processing helix chain 'D' and resid 392 through 405 Processing helix chain 'E' and resid 25 through 29 removed outlier: 4.335A pdb=" N ILE E 28 " --> pdb=" O ILE E 25 " (cutoff:3.500A) Processing helix chain 'E' and resid 32 through 42 Processing helix chain 'E' and resid 43 through 49 removed outlier: 3.998A pdb=" N LYS E 47 " --> pdb=" O LYS E 43 " (cutoff:3.500A) Processing helix chain 'E' and resid 58 through 72 Processing helix chain 'E' and resid 108 through 125 removed outlier: 3.798A pdb=" N ALA E 112 " --> pdb=" O ASN E 108 " (cutoff:3.500A) Processing helix chain 'E' and resid 148 through 160 removed outlier: 3.651A pdb=" N GLN E 160 " --> pdb=" O MET E 156 " (cutoff:3.500A) Processing helix chain 'E' and resid 171 through 179 Processing helix chain 'E' and resid 207 through 209 No H-bonds generated for 'chain 'E' and resid 207 through 209' Processing helix chain 'E' and resid 210 through 217 removed outlier: 3.569A pdb=" N HIS E 217 " --> pdb=" O ASP E 213 " (cutoff:3.500A) Processing helix chain 'E' and resid 231 through 242 removed outlier: 3.628A pdb=" N TRP E 242 " --> pdb=" O LEU E 238 " (cutoff:3.500A) Processing helix chain 'E' and resid 245 through 252 removed outlier: 3.784A pdb=" N THR E 249 " --> pdb=" O TYR E 245 " (cutoff:3.500A) Processing helix chain 'E' and resid 258 through 281 removed outlier: 3.769A pdb=" N ALA E 278 " --> pdb=" O GLU E 274 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN E 279 " --> pdb=" O GLN E 275 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEU E 280 " --> pdb=" O SER E 276 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLY E 281 " --> pdb=" O GLU E 277 " (cutoff:3.500A) Processing helix chain 'E' and resid 298 through 329 removed outlier: 3.673A pdb=" N LYS E 302 " --> pdb=" O ASP E 298 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N GLU E 313 " --> pdb=" O LYS E 309 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA E 314 " --> pdb=" O THR E 310 " (cutoff:3.500A) Processing helix chain 'F' and resid 44 through 62 removed outlier: 4.026A pdb=" N ILE F 48 " --> pdb=" O HIS F 44 " (cutoff:3.500A) Processing helix chain 'F' and resid 101 through 113 Processing helix chain 'F' and resid 132 through 144 removed outlier: 3.726A pdb=" N ILE F 136 " --> pdb=" O ASP F 132 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N HIS F 137 " --> pdb=" O PRO F 133 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL F 138 " --> pdb=" O SER F 134 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N GLU F 144 " --> pdb=" O LYS F 140 " (cutoff:3.500A) Processing helix chain 'F' and resid 193 through 205 removed outlier: 3.681A pdb=" N ARG F 197 " --> pdb=" O GLU F 193 " (cutoff:3.500A) Processing helix chain 'F' and resid 215 through 248 removed outlier: 3.699A pdb=" N GLU F 219 " --> pdb=" O SER F 215 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N ALA F 223 " --> pdb=" O GLU F 219 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N GLN F 224 " --> pdb=" O HIS F 220 " (cutoff:3.500A) Processing helix chain 'F' and resid 253 through 267 removed outlier: 3.568A pdb=" N LEU F 257 " --> pdb=" O ASN F 253 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N LEU F 267 " --> pdb=" O LEU F 263 " (cutoff:3.500A) Processing helix chain 'F' and resid 272 through 313 removed outlier: 3.607A pdb=" N LYS F 276 " --> pdb=" O THR F 272 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N VAL F 311 " --> pdb=" O ASN F 307 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N LEU F 312 " --> pdb=" O LYS F 308 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N TYR F 313 " --> pdb=" O PHE F 309 " (cutoff:3.500A) Processing helix chain 'G' and resid 11 through 19 removed outlier: 3.869A pdb=" N PHE G 15 " --> pdb=" O LEU G 11 " (cutoff:3.500A) Processing helix chain 'G' and resid 25 through 37 removed outlier: 3.682A pdb=" N GLU G 36 " --> pdb=" O SER G 32 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA G 37 " --> pdb=" O GLN G 33 " (cutoff:3.500A) Processing helix chain 'G' and resid 43 through 48 Processing helix chain 'G' and resid 49 through 54 Processing helix chain 'G' and resid 55 through 57 No H-bonds generated for 'chain 'G' and resid 55 through 57' Processing helix chain 'G' and resid 58 through 59 No H-bonds generated for 'chain 'G' and resid 58 through 59' Processing helix chain 'G' and resid 60 through 73 removed outlier: 3.645A pdb=" N LEU G 64 " --> pdb=" O ASN G 60 " (cutoff:3.500A) Processing helix chain 'G' and resid 74 through 81 Processing helix chain 'G' and resid 89 through 108 removed outlier: 4.265A pdb=" N ARG G 107 " --> pdb=" O SER G 103 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N MET G 108 " --> pdb=" O LEU G 104 " (cutoff:3.500A) Processing helix chain 'G' and resid 113 through 121 Processing helix chain 'G' and resid 124 through 138 removed outlier: 3.867A pdb=" N LEU G 128 " --> pdb=" O ASN G 124 " (cutoff:3.500A) Processing helix chain 'G' and resid 163 through 165 No H-bonds generated for 'chain 'G' and resid 163 through 165' Processing helix chain 'G' and resid 166 through 225 removed outlier: 3.783A pdb=" N ILE G 170 " --> pdb=" O ASP G 166 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLN G 206 " --> pdb=" O HIS G 202 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N GLN G 207 " --> pdb=" O ASN G 203 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N GLN G 208 " --> pdb=" O ARG G 204 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N VAL G 209 " --> pdb=" O THR G 205 " (cutoff:3.500A) Processing helix chain 'H' and resid 12 through 26 removed outlier: 3.546A pdb=" N GLU H 26 " --> pdb=" O ASN H 22 " (cutoff:3.500A) Processing helix chain 'H' and resid 33 through 47 Processing helix chain 'H' and resid 49 through 60 Processing helix chain 'H' and resid 61 through 66 Processing helix chain 'H' and resid 69 through 84 removed outlier: 4.054A pdb=" N VAL H 77 " --> pdb=" O GLY H 73 " (cutoff:3.500A) Processing helix chain 'H' and resid 85 through 94 removed outlier: 3.651A pdb=" N TYR H 90 " --> pdb=" O PHE H 86 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASN H 94 " --> pdb=" O TYR H 90 " (cutoff:3.500A) Processing helix chain 'H' and resid 102 through 124 Processing helix chain 'H' and resid 130 through 138 Processing helix chain 'H' and resid 140 through 151 Processing helix chain 'H' and resid 196 through 208 Processing helix chain 'I' and resid 20 through 33 removed outlier: 3.769A pdb=" N THR I 33 " --> pdb=" O GLN I 29 " (cutoff:3.500A) Processing helix chain 'I' and resid 41 through 55 Processing helix chain 'I' and resid 88 through 106 removed outlier: 3.665A pdb=" N ASP I 106 " --> pdb=" O ASN I 102 " (cutoff:3.500A) Processing helix chain 'I' and resid 116 through 137 Processing helix chain 'I' and resid 158 through 189 removed outlier: 4.915A pdb=" N ARG I 173 " --> pdb=" O ASP I 169 " (cutoff:3.500A) Proline residue: I 174 - end of helix removed outlier: 4.624A pdb=" N LYS I 177 " --> pdb=" O ARG I 173 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N GLN I 178 " --> pdb=" O PRO I 174 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N LYS I 185 " --> pdb=" O ASN I 181 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LEU I 186 " --> pdb=" O ALA I 182 " (cutoff:3.500A) Processing helix chain 'I' and resid 199 through 210 removed outlier: 3.566A pdb=" N GLY I 203 " --> pdb=" O ARG I 199 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N GLU I 210 " --> pdb=" O GLN I 206 " (cutoff:3.500A) Processing helix chain 'I' and resid 228 through 249 removed outlier: 4.248A pdb=" N PHE I 232 " --> pdb=" O TYR I 228 " (cutoff:3.500A) Processing helix chain 'I' and resid 260 through 278 Processing helix chain 'I' and resid 283 through 313 removed outlier: 3.686A pdb=" N LEU I 287 " --> pdb=" O THR I 283 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ALA I 288 " --> pdb=" O GLN I 284 " (cutoff:3.500A) removed outlier: 6.307A pdb=" N GLU I 301 " --> pdb=" O GLU I 297 " (cutoff:3.500A) removed outlier: 5.770A pdb=" N ILE I 302 " --> pdb=" O LYS I 298 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N HIS I 304 " --> pdb=" O LEU I 300 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ALA I 313 " --> pdb=" O ASN I 309 " (cutoff:3.500A) Processing helix chain 'I' and resid 316 through 327 Processing helix chain 'I' and resid 330 through 356 removed outlier: 3.633A pdb=" N GLY I 356 " --> pdb=" O ILE I 352 " (cutoff:3.500A) Processing helix chain 'I' and resid 363 through 384 Processing helix chain 'I' and resid 388 through 405 Processing helix chain 'I' and resid 406 through 412 removed outlier: 3.695A pdb=" N LYS I 410 " --> pdb=" O ASN I 406 " (cutoff:3.500A) Processing helix chain 'I' and resid 417 through 430 removed outlier: 3.674A pdb=" N LEU I 430 " --> pdb=" O CYS I 426 " (cutoff:3.500A) Processing helix chain 'I' and resid 438 through 454 Processing helix chain 'I' and resid 458 through 477 removed outlier: 3.931A pdb=" N PHE I 462 " --> pdb=" O ASP I 458 " (cutoff:3.500A) Processing helix chain 'I' and resid 481 through 496 Processing helix chain 'I' and resid 497 through 502 Processing helix chain 'I' and resid 504 through 527 removed outlier: 4.122A pdb=" N PHE I 508 " --> pdb=" O LEU I 504 " (cutoff:3.500A) Processing helix chain 'I' and resid 556 through 574 removed outlier: 3.519A pdb=" N GLU I 560 " --> pdb=" O PRO I 556 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ARG I 561 " --> pdb=" O SER I 557 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N SER I 562 " --> pdb=" O GLU I 558 " (cutoff:3.500A) Processing helix chain 'I' and resid 582 through 585 Processing helix chain 'I' and resid 622 through 629 Processing helix chain 'I' and resid 632 through 646 removed outlier: 3.686A pdb=" N GLN I 638 " --> pdb=" O ASP I 634 " (cutoff:3.500A) Processing helix chain 'L' and resid 17 through 22 removed outlier: 4.042A pdb=" N ALA L 21 " --> pdb=" O ASP L 17 " (cutoff:3.500A) Processing helix chain 'L' and resid 24 through 33 removed outlier: 3.961A pdb=" N ASP L 33 " --> pdb=" O THR L 29 " (cutoff:3.500A) Processing helix chain 'L' and resid 51 through 65 removed outlier: 3.968A pdb=" N LYS L 57 " --> pdb=" O ALA L 53 " (cutoff:3.500A) Processing helix chain 'L' and resid 89 through 93 removed outlier: 3.698A pdb=" N LEU L 93 " --> pdb=" O ASP L 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 89 through 93' Processing helix chain 'L' and resid 99 through 111 Processing helix chain 'L' and resid 114 through 128 Processing helix chain 'L' and resid 134 through 140 Processing helix chain 'L' and resid 149 through 157 Processing helix chain 'M' and resid 101 through 110 Processing helix chain 'M' and resid 113 through 122 removed outlier: 4.269A pdb=" N GLY M 122 " --> pdb=" O LEU M 118 " (cutoff:3.500A) Processing helix chain 'M' and resid 124 through 132 removed outlier: 3.832A pdb=" N SER M 132 " --> pdb=" O TYR M 128 " (cutoff:3.500A) Processing helix chain 'M' and resid 148 through 158 Processing helix chain 'M' and resid 194 through 202 removed outlier: 3.699A pdb=" N LEU M 198 " --> pdb=" O GLU M 194 " (cutoff:3.500A) Processing helix chain 'M' and resid 219 through 227 Processing helix chain 'M' and resid 244 through 255 removed outlier: 3.608A pdb=" N LEU M 248 " --> pdb=" O SER M 244 " (cutoff:3.500A) Processing helix chain 'M' and resid 270 through 281 Processing helix chain 'M' and resid 298 through 309 removed outlier: 3.550A pdb=" N LEU M 302 " --> pdb=" O GLN M 298 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N CYS M 309 " --> pdb=" O LEU M 305 " (cutoff:3.500A) Processing helix chain 'M' and resid 325 through 331 removed outlier: 4.387A pdb=" N GLN M 329 " --> pdb=" O ASN M 325 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLU M 330 " --> pdb=" O ASP M 326 " (cutoff:3.500A) Processing helix chain 'M' and resid 332 through 334 No H-bonds generated for 'chain 'M' and resid 332 through 334' Processing helix chain 'M' and resid 351 through 359 removed outlier: 3.855A pdb=" N LEU M 354 " --> pdb=" O GLU M 351 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ILE M 359 " --> pdb=" O LEU M 356 " (cutoff:3.500A) Processing helix chain 'M' and resid 375 through 383 Processing helix chain 'N' and resid 25 through 30 removed outlier: 3.621A pdb=" N LYS N 30 " --> pdb=" O LYS N 26 " (cutoff:3.500A) Processing helix chain 'N' and resid 39 through 47 removed outlier: 3.738A pdb=" N GLY N 47 " --> pdb=" O TRP N 43 " (cutoff:3.500A) Processing helix chain 'B' and resid 36 through 43 Processing helix chain 'B' and resid 50 through 61 removed outlier: 4.403A pdb=" N PHE B 54 " --> pdb=" O ALA B 50 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN B 55 " --> pdb=" O LEU B 51 " (cutoff:3.500A) Processing helix chain 'B' and resid 65 through 82 removed outlier: 4.016A pdb=" N PHE B 69 " --> pdb=" O GLY B 65 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LYS B 70 " --> pdb=" O GLU B 66 " (cutoff:3.500A) Processing helix chain 'B' and resid 84 through 96 removed outlier: 4.079A pdb=" N MET B 88 " --> pdb=" O ASN B 84 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N GLN B 94 " --> pdb=" O ASN B 90 " (cutoff:3.500A) Processing helix chain 'B' and resid 97 through 101 Processing helix chain 'B' and resid 104 through 124 removed outlier: 3.583A pdb=" N THR B 121 " --> pdb=" O ASP B 117 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N SER B 122 " --> pdb=" O TYR B 118 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LYS B 123 " --> pdb=" O ILE B 119 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N GLN B 124 " --> pdb=" O SER B 120 " (cutoff:3.500A) Processing helix chain 'B' and resid 125 through 129 removed outlier: 4.212A pdb=" N GLN B 129 " --> pdb=" O ASP B 126 " (cutoff:3.500A) Processing helix chain 'B' and resid 145 through 162 removed outlier: 3.560A pdb=" N PHE B 149 " --> pdb=" O ASP B 145 " (cutoff:3.500A) Processing helix chain 'B' and resid 165 through 172 Processing helix chain 'B' and resid 175 through 180 Processing helix chain 'B' and resid 193 through 209 removed outlier: 3.837A pdb=" N ILE B 197 " --> pdb=" O GLN B 193 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ALA B 207 " --> pdb=" O GLN B 203 " (cutoff:3.500A) Processing helix chain 'B' and resid 211 through 222 removed outlier: 3.777A pdb=" N LYS B 215 " --> pdb=" O ASN B 211 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N ALA B 216 " --> pdb=" O LYS B 212 " (cutoff:3.500A) Processing helix chain 'B' and resid 230 through 249 removed outlier: 3.842A pdb=" N MET B 234 " --> pdb=" O HIS B 230 " (cutoff:3.500A) Processing helix chain 'B' and resid 252 through 269 removed outlier: 3.752A pdb=" N THR B 256 " --> pdb=" O GLU B 252 " (cutoff:3.500A) Processing helix chain 'B' and resid 272 through 287 Processing helix chain 'B' and resid 296 through 304 removed outlier: 3.578A pdb=" N LYS B 300 " --> pdb=" O GLN B 297 " (cutoff:3.500A) Proline residue: B 301 - end of helix removed outlier: 3.604A pdb=" N ASN B 304 " --> pdb=" O PRO B 301 " (cutoff:3.500A) Processing helix chain 'B' and resid 308 through 321 Processing helix chain 'B' and resid 323 through 333 Processing helix chain 'B' and resid 346 through 364 removed outlier: 4.174A pdb=" N LYS B 364 " --> pdb=" O ILE B 360 " (cutoff:3.500A) Processing helix chain 'B' and resid 371 through 379 Processing helix chain 'B' and resid 381 through 395 removed outlier: 3.627A pdb=" N GLU B 386 " --> pdb=" O VAL B 382 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N SER B 387 " --> pdb=" O ALA B 383 " (cutoff:3.500A) Processing helix chain 'B' and resid 419 through 442 removed outlier: 4.084A pdb=" N LEU B 442 " --> pdb=" O VAL B 438 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 383 through 385 removed outlier: 7.659A pdb=" N LEU C 315 " --> pdb=" O ALA A 415 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N VAL A 417 " --> pdb=" O LEU C 315 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N LEU C 317 " --> pdb=" O VAL A 417 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N LEU C 315 " --> pdb=" O PHE C 360 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N PHE C 360 " --> pdb=" O LEU C 315 " (cutoff:3.500A) removed outlier: 7.955A pdb=" N THR H 126 " --> pdb=" O ALA C 349 " (cutoff:3.500A) removed outlier: 7.773A pdb=" N ILE C 351 " --> pdb=" O THR H 126 " (cutoff:3.500A) removed outlier: 6.288A pdb=" N ILE H 128 " --> pdb=" O ILE C 351 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'G' and resid 110 through 112 removed outlier: 3.689A pdb=" N ASP G 146 " --> pdb=" O LEU G 151 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLU G 153 " --> pdb=" O LYS G 144 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N GLN G 142 " --> pdb=" O ASP G 155 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N ASN D 317 " --> pdb=" O PHE D 361 " (cutoff:3.500A) removed outlier: 7.400A pdb=" N THR B 367 " --> pdb=" O GLY D 350 " (cutoff:3.500A) removed outlier: 7.497A pdb=" N ILE D 352 " --> pdb=" O THR B 367 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N ILE B 369 " --> pdb=" O ILE D 352 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ILE B 369 " --> pdb=" O LEU B 409 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'E' and resid 91 through 92 removed outlier: 8.594A pdb=" N ILE E 92 " --> pdb=" O TYR E 54 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N LYS E 56 " --> pdb=" O ILE E 92 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N ALA E 185 " --> pdb=" O LEU E 224 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N VAL E 226 " --> pdb=" O LEU E 183 " (cutoff:3.500A) removed outlier: 9.147A pdb=" N LEU E 183 " --> pdb=" O VAL E 226 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA E 167 " --> pdb=" O PHE E 186 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N TRP E 136 " --> pdb=" O VAL E 166 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ILE E 170 " --> pdb=" O HIS E 138 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'F' and resid 40 through 42 removed outlier: 5.734A pdb=" N VAL F 83 " --> pdb=" O LYS F 75 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N LYS F 75 " --> pdb=" O VAL F 83 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N ASN F 85 " --> pdb=" O ILE F 73 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N GLY F 70 " --> pdb=" O TRP F 124 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N TRP F 124 " --> pdb=" O GLY F 70 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N LEU F 72 " --> pdb=" O LEU F 122 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N THR F 126 " --> pdb=" O LEU F 152 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU F 154 " --> pdb=" O THR F 126 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N PHE F 151 " --> pdb=" O PHE F 168 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N PHE F 168 " --> pdb=" O PHE F 151 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N VAL F 167 " --> pdb=" O LEU F 186 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'F' and resid 91 through 93 Processing sheet with id=AA6, first strand: chain 'I' and resid 587 through 591 removed outlier: 3.578A pdb=" N ALA I 603 " --> pdb=" O GLY I 588 " (cutoff:3.500A) removed outlier: 5.616A pdb=" N THR I 600 " --> pdb=" O LEU I 680 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'I' and resid 619 through 621 removed outlier: 4.680A pdb=" N LYS I 670 " --> pdb=" O VAL I 650 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N VAL I 650 " --> pdb=" O LYS I 670 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'M' and resid 139 through 141 removed outlier: 6.722A pdb=" N LEU M 140 " --> pdb=" O ARG M 164 " (cutoff:3.500A) removed outlier: 7.004A pdb=" N MET M 186 " --> pdb=" O SER M 212 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N LEU M 211 " --> pdb=" O ASN M 236 " (cutoff:3.500A) removed outlier: 7.140A pdb=" N LEU M 261 " --> pdb=" O ASN M 289 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N LEU M 288 " --> pdb=" O ASP M 316 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'M' and resid 216 through 217 removed outlier: 6.831A pdb=" N LEU M 216 " --> pdb=" O SER M 241 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA9 Processing sheet with id=AB1, first strand: chain 'M' and resid 339 through 341 removed outlier: 7.219A pdb=" N LEU M 340 " --> pdb=" O GLN M 366 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU M 365 " --> pdb=" O GLN M 387 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB1 Processing sheet with id=AB2, first strand: chain 'M' and resid 408 through 409 Processing sheet with id=AB3, first strand: chain 'N' and resid 7 through 8 removed outlier: 3.708A pdb=" N TYR N 19 " --> pdb=" O TYR N 12 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N TYR N 12 " --> pdb=" O TYR N 19 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'N' and resid 7 through 8 removed outlier: 3.510A pdb=" N ARG N 20 " --> pdb=" O PHE N 69 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 181 through 182 1684 hydrogen bonds defined for protein. 4944 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 5.18 Time building geometry restraints manager: 3.27 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.35: 9494 1.35 - 1.48: 6837 1.48 - 1.62: 12778 1.62 - 1.75: 3 1.75 - 1.88: 246 Bond restraints: 29358 Sorted by residual: bond pdb=" CB CYS G 178 " pdb=" SG CYS G 178 " ideal model delta sigma weight residual 1.808 1.678 0.130 3.30e-02 9.18e+02 1.55e+01 bond pdb=" O14 IHP B 501 " pdb=" P4 IHP B 501 " ideal model delta sigma weight residual 1.671 1.593 0.078 2.00e-02 2.50e+03 1.51e+01 bond pdb=" O12 IHP B 501 " pdb=" P2 IHP B 501 " ideal model delta sigma weight residual 1.675 1.603 0.072 2.00e-02 2.50e+03 1.30e+01 bond pdb=" O15 IHP B 501 " pdb=" P5 IHP B 501 " ideal model delta sigma weight residual 1.675 1.607 0.068 2.00e-02 2.50e+03 1.15e+01 bond pdb=" O16 IHP B 501 " pdb=" P6 IHP B 501 " ideal model delta sigma weight residual 1.672 1.606 0.066 2.00e-02 2.50e+03 1.09e+01 ... (remaining 29353 not shown) Histogram of bond angle deviations from ideal: 0.00 - 7.54: 39720 7.54 - 15.08: 12 15.08 - 22.62: 0 22.62 - 30.17: 0 30.17 - 37.71: 1 Bond angle restraints: 39733 Sorted by residual: angle pdb=" CA CYS G 178 " pdb=" CB CYS G 178 " pdb=" SG CYS G 178 " ideal model delta sigma weight residual 114.40 152.11 -37.71 2.30e+00 1.89e-01 2.69e+02 angle pdb=" N CYS G 178 " pdb=" CA CYS G 178 " pdb=" C CYS G 178 " ideal model delta sigma weight residual 110.61 120.30 -9.69 1.25e+00 6.40e-01 6.01e+01 angle pdb=" C TRP G 177 " pdb=" N CYS G 178 " pdb=" CA CYS G 178 " ideal model delta sigma weight residual 122.54 109.26 13.28 1.82e+00 3.02e-01 5.33e+01 angle pdb=" CA CYS G 181 " pdb=" CB CYS G 181 " pdb=" SG CYS G 181 " ideal model delta sigma weight residual 114.40 128.42 -14.02 2.30e+00 1.89e-01 3.71e+01 angle pdb=" C CYS G 181 " pdb=" CA CYS G 181 " pdb=" CB CYS G 181 " ideal model delta sigma weight residual 110.84 101.30 9.54 1.66e+00 3.63e-01 3.30e+01 ... (remaining 39728 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.73: 16215 17.73 - 35.47: 1374 35.47 - 53.20: 206 53.20 - 70.93: 44 70.93 - 88.66: 22 Dihedral angle restraints: 17861 sinusoidal: 7068 harmonic: 10793 Sorted by residual: dihedral pdb=" CA CYS G 178 " pdb=" C CYS G 178 " pdb=" N ASP G 179 " pdb=" CA ASP G 179 " ideal model delta harmonic sigma weight residual 180.00 120.22 59.78 0 5.00e+00 4.00e-02 1.43e+02 dihedral pdb=" CA SER M 189 " pdb=" C SER M 189 " pdb=" N ASN M 190 " pdb=" CA ASN M 190 " ideal model delta harmonic sigma weight residual -180.00 -147.20 -32.80 0 5.00e+00 4.00e-02 4.30e+01 dihedral pdb=" CA GLY M 239 " pdb=" C GLY M 239 " pdb=" N CYS M 240 " pdb=" CA CYS M 240 " ideal model delta harmonic sigma weight residual -180.00 -154.48 -25.52 0 5.00e+00 4.00e-02 2.60e+01 ... (remaining 17858 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.106: 4460 0.106 - 0.212: 100 0.212 - 0.317: 2 0.317 - 0.423: 0 0.423 - 0.529: 1 Chirality restraints: 4563 Sorted by residual: chirality pdb=" CA CYS G 178 " pdb=" N CYS G 178 " pdb=" C CYS G 178 " pdb=" CB CYS G 178 " both_signs ideal model delta sigma weight residual False 2.51 1.98 0.53 2.00e-01 2.50e+01 6.99e+00 chirality pdb=" C3 IHP B 501 " pdb=" C2 IHP B 501 " pdb=" C4 IHP B 501 " pdb=" O13 IHP B 501 " both_signs ideal model delta sigma weight residual False -2.34 -2.58 0.24 2.00e-01 2.50e+01 1.47e+00 chirality pdb=" CB VAL I 373 " pdb=" CA VAL I 373 " pdb=" CG1 VAL I 373 " pdb=" CG2 VAL I 373 " both_signs ideal model delta sigma weight residual False -2.63 -2.40 -0.23 2.00e-01 2.50e+01 1.27e+00 ... (remaining 4560 not shown) Planarity restraints: 5073 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA CYS G 178 " 0.026 2.00e-02 2.50e+03 5.33e-02 2.85e+01 pdb=" C CYS G 178 " -0.092 2.00e-02 2.50e+03 pdb=" O CYS G 178 " 0.034 2.00e-02 2.50e+03 pdb=" N ASP G 179 " 0.032 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP M 265 " 0.021 2.00e-02 2.50e+03 1.94e-02 9.45e+00 pdb=" CG TRP M 265 " -0.052 2.00e-02 2.50e+03 pdb=" CD1 TRP M 265 " 0.023 2.00e-02 2.50e+03 pdb=" CD2 TRP M 265 " -0.005 2.00e-02 2.50e+03 pdb=" NE1 TRP M 265 " 0.000 2.00e-02 2.50e+03 pdb=" CE2 TRP M 265 " 0.000 2.00e-02 2.50e+03 pdb=" CE3 TRP M 265 " 0.010 2.00e-02 2.50e+03 pdb=" CZ2 TRP M 265 " 0.002 2.00e-02 2.50e+03 pdb=" CZ3 TRP M 265 " -0.000 2.00e-02 2.50e+03 pdb=" CH2 TRP M 265 " 0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR B 205 " 0.019 2.00e-02 2.50e+03 1.86e-02 6.93e+00 pdb=" CG TYR B 205 " -0.046 2.00e-02 2.50e+03 pdb=" CD1 TYR B 205 " 0.014 2.00e-02 2.50e+03 pdb=" CD2 TYR B 205 " 0.009 2.00e-02 2.50e+03 pdb=" CE1 TYR B 205 " -0.002 2.00e-02 2.50e+03 pdb=" CE2 TYR B 205 " 0.002 2.00e-02 2.50e+03 pdb=" CZ TYR B 205 " 0.001 2.00e-02 2.50e+03 pdb=" OH TYR B 205 " 0.002 2.00e-02 2.50e+03 ... (remaining 5070 not shown) Histogram of nonbonded interaction distances: 2.02 - 2.59: 369 2.59 - 3.17: 27116 3.17 - 3.75: 44471 3.75 - 4.32: 57647 4.32 - 4.90: 93401 Nonbonded interactions: 223004 Sorted by model distance: nonbonded pdb=" O TYR B 218 " pdb=" OG SER B 221 " model vdw 2.017 3.040 nonbonded pdb=" O LEU C 162 " pdb=" OH TYR C 192 " model vdw 2.044 3.040 nonbonded pdb=" O12 IHP B 501 " pdb=" O31 IHP B 501 " model vdw 2.096 3.040 nonbonded pdb=" OG SER F 40 " pdb=" OD1 ASN F 80 " model vdw 2.119 3.040 nonbonded pdb=" O SER I 586 " pdb=" OG1 THR I 605 " model vdw 2.124 3.040 ... (remaining 222999 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 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. 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: 2.730 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: 0.020 Extract box with map and model: 0.330 Check model and map are aligned: 0.090 Set scattering table: 0.080 Process input model: 29.190 Find NCS groups from input model: 0.300 Set up NCS constraints: 0.060 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.420 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 34.230 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7443 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 0.130 29362 Z= 0.156 Angle : 0.677 37.708 39737 Z= 0.359 Chirality : 0.040 0.529 4563 Planarity : 0.005 0.101 5073 Dihedral : 13.567 88.663 10825 Min Nonbonded Distance : 2.017 Molprobity Statistics. All-atom Clashscore : 5.14 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.79 % Favored : 95.18 % Rotamer: Outliers : 0.16 % Allowed : 0.23 % Favored : 99.61 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.96 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.10 (0.14), residues: 3589 helix: 1.16 (0.11), residues: 2184 sheet: -0.84 (0.39), residues: 196 loop : -1.83 (0.18), residues: 1209 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG D 364 TYR 0.046 0.001 TYR B 205 PHE 0.032 0.001 PHE C 204 TRP 0.052 0.002 TRP M 265 HIS 0.011 0.001 HIS I 143 Details of bonding type rmsd covalent geometry : bond 0.00333 (29358) covalent geometry : angle 0.66928 (39733) SS BOND : bond 0.01327 ( 2) SS BOND : angle 9.92653 ( 4) hydrogen bonds : bond 0.15247 ( 1682) hydrogen bonds : angle 5.96557 ( 4944) metal coordination : bond 0.00283 ( 2) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1412 residues out of total 3257 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 1407 time to evaluate : 1.037 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: A 55 MET cc_start: 0.8692 (tmm) cc_final: 0.7458 (tmm) REVERT: A 56 ARG cc_start: 0.8769 (ttp-170) cc_final: 0.8463 (ptm-80) REVERT: A 58 GLU cc_start: 0.9045 (mp0) cc_final: 0.8644 (mp0) REVERT: A 59 ARG cc_start: 0.8387 (mmt90) cc_final: 0.8132 (mmt90) REVERT: A 61 GLN cc_start: 0.9230 (tm-30) cc_final: 0.8963 (tm-30) REVERT: A 91 TYR cc_start: 0.8917 (t80) cc_final: 0.8037 (t80) REVERT: A 93 GLU cc_start: 0.9060 (pm20) cc_final: 0.8718 (pm20) REVERT: A 95 HIS cc_start: 0.8991 (t-90) cc_final: 0.8696 (t-90) REVERT: A 97 LYS cc_start: 0.9394 (tttt) cc_final: 0.9085 (tptt) REVERT: A 136 LYS cc_start: 0.9359 (mmtt) cc_final: 0.9016 (mmtt) REVERT: A 137 LYS cc_start: 0.9464 (tmtt) cc_final: 0.8957 (ttpp) REVERT: A 142 LEU cc_start: 0.9170 (tp) cc_final: 0.8831 (tp) REVERT: A 143 GLU cc_start: 0.9134 (mt-10) cc_final: 0.8828 (mm-30) REVERT: A 145 LEU cc_start: 0.9191 (mt) cc_final: 0.8827 (pp) REVERT: A 201 MET cc_start: 0.8579 (ttt) cc_final: 0.8362 (ptm) REVERT: A 202 CYS cc_start: 0.8832 (m) cc_final: 0.8317 (m) REVERT: A 204 ASN cc_start: 0.8603 (m110) cc_final: 0.8180 (m110) REVERT: A 217 HIS cc_start: 0.8950 (m90) cc_final: 0.7735 (m90) REVERT: A 221 TYR cc_start: 0.8834 (m-80) cc_final: 0.8357 (m-80) REVERT: A 292 TYR cc_start: 0.7860 (m-10) cc_final: 0.7552 (m-10) REVERT: A 300 THR cc_start: 0.8238 (p) cc_final: 0.6883 (t) REVERT: A 304 GLN cc_start: 0.7970 (tm-30) cc_final: 0.7700 (tm-30) REVERT: A 305 GLU cc_start: 0.8634 (mt-10) cc_final: 0.8187 (mt-10) REVERT: A 307 GLN cc_start: 0.8224 (tm-30) cc_final: 0.7998 (tm-30) REVERT: A 309 ASN cc_start: 0.8179 (m-40) cc_final: 0.7814 (m-40) REVERT: A 321 GLU cc_start: 0.8688 (mm-30) cc_final: 0.8304 (mm-30) REVERT: A 325 GLN cc_start: 0.8693 (mp10) cc_final: 0.8470 (mp10) REVERT: A 327 ARG cc_start: 0.8625 (ttp-170) cc_final: 0.8064 (ttp-170) REVERT: A 328 ASP cc_start: 0.8906 (m-30) cc_final: 0.8035 (t0) REVERT: A 337 LYS cc_start: 0.8127 (mmtm) cc_final: 0.7741 (mmtp) REVERT: A 341 CYS cc_start: 0.8709 (p) cc_final: 0.8373 (p) REVERT: A 343 LYS cc_start: 0.9084 (ptpp) cc_final: 0.8878 (ptpp) REVERT: A 344 MET cc_start: 0.8582 (mtp) cc_final: 0.8135 (mtp) REVERT: A 347 GLU cc_start: 0.8342 (mp0) cc_final: 0.8127 (mp0) REVERT: A 353 LEU cc_start: 0.8469 (mt) cc_final: 0.7912 (pp) REVERT: A 363 ARG cc_start: 0.8635 (ttm-80) cc_final: 0.8285 (ttm-80) REVERT: A 365 LEU cc_start: 0.8340 (mp) cc_final: 0.8029 (mm) REVERT: A 371 ASN cc_start: 0.7672 (m110) cc_final: 0.7451 (m110) REVERT: A 386 MET cc_start: 0.8131 (mtt) cc_final: 0.7921 (mmp) REVERT: A 393 PHE cc_start: 0.9022 (m-80) cc_final: 0.8303 (m-80) REVERT: A 401 GLU cc_start: 0.8308 (pt0) cc_final: 0.7851 (pp20) REVERT: A 407 LEU cc_start: 0.8646 (mm) cc_final: 0.8441 (mm) REVERT: A 408 ILE cc_start: 0.8385 (mp) cc_final: 0.8150 (mp) REVERT: A 424 LEU cc_start: 0.7749 (tp) cc_final: 0.6891 (pt) REVERT: A 437 GLU cc_start: 0.8485 (mt-10) cc_final: 0.8032 (mt-10) REVERT: A 438 LYS cc_start: 0.9050 (mmmm) cc_final: 0.8750 (mtpp) REVERT: A 442 MET cc_start: 0.8514 (tmm) cc_final: 0.8160 (tmm) REVERT: A 444 LYS cc_start: 0.8645 (tttm) cc_final: 0.8084 (tttm) REVERT: A 447 GLN cc_start: 0.8611 (mt0) cc_final: 0.7922 (mt0) REVERT: A 449 ARG cc_start: 0.8908 (mmm-85) cc_final: 0.8051 (mtp85) REVERT: A 453 MET cc_start: 0.8127 (tmm) cc_final: 0.7697 (tmm) REVERT: A 454 MET cc_start: 0.8130 (mmm) cc_final: 0.7885 (mmm) REVERT: A 462 ASN cc_start: 0.8529 (m-40) cc_final: 0.8205 (m-40) REVERT: A 467 LYS cc_start: 0.8559 (tptt) cc_final: 0.8205 (tptt) REVERT: C 21 MET cc_start: 0.8116 (ttm) cc_final: 0.7564 (ttm) REVERT: C 65 LYS cc_start: 0.9016 (mttt) cc_final: 0.8695 (ptpp) REVERT: C 74 PHE cc_start: 0.8442 (t80) cc_final: 0.8226 (t80) REVERT: C 80 GLN cc_start: 0.8911 (mt0) cc_final: 0.8536 (mt0) REVERT: C 91 GLU cc_start: 0.8544 (pp20) cc_final: 0.8326 (pm20) REVERT: C 94 ARG cc_start: 0.8167 (mmt-90) cc_final: 0.7671 (mmm160) REVERT: C 100 PHE cc_start: 0.8515 (t80) cc_final: 0.7784 (t80) REVERT: C 106 GLN cc_start: 0.8686 (mm-40) cc_final: 0.8390 (mm-40) REVERT: C 118 LEU cc_start: 0.8768 (tt) cc_final: 0.8488 (tt) REVERT: C 119 ARG cc_start: 0.8290 (mtp180) cc_final: 0.7996 (mtp180) REVERT: C 126 GLN cc_start: 0.8771 (mt0) cc_final: 0.8332 (mt0) REVERT: C 131 MET cc_start: 0.8150 (tmm) cc_final: 0.7315 (tmm) REVERT: C 133 MET cc_start: 0.8163 (mmp) cc_final: 0.7678 (mmp) REVERT: C 148 LEU cc_start: 0.8794 (mp) cc_final: 0.8468 (mp) REVERT: C 151 LEU cc_start: 0.8519 (tp) cc_final: 0.8303 (pp) REVERT: C 155 PHE cc_start: 0.8018 (m-10) cc_final: 0.7719 (m-10) REVERT: C 165 ASP cc_start: 0.8239 (m-30) cc_final: 0.7385 (m-30) REVERT: C 176 TYR cc_start: 0.7872 (t80) cc_final: 0.7659 (t80) REVERT: C 181 PHE cc_start: 0.8589 (t80) cc_final: 0.7555 (t80) REVERT: C 185 TYR cc_start: 0.8580 (m-80) cc_final: 0.7222 (m-80) REVERT: C 187 TYR cc_start: 0.8131 (m-80) cc_final: 0.7657 (m-80) REVERT: C 190 MET cc_start: 0.7905 (mtp) cc_final: 0.7401 (mtp) REVERT: C 195 LEU cc_start: 0.8642 (mt) cc_final: 0.8384 (mp) REVERT: C 197 ASN cc_start: 0.8296 (t0) cc_final: 0.7409 (t0) REVERT: C 206 GLU cc_start: 0.8308 (tt0) cc_final: 0.7992 (tt0) REVERT: C 219 ILE cc_start: 0.8030 (mt) cc_final: 0.7451 (mt) REVERT: C 222 GLU cc_start: 0.8704 (mp0) cc_final: 0.8003 (mp0) REVERT: C 224 TYR cc_start: 0.8680 (t80) cc_final: 0.7536 (t80) REVERT: C 239 GLN cc_start: 0.8811 (tp-100) cc_final: 0.8540 (tp-100) REVERT: C 240 GLN cc_start: 0.8917 (tp40) cc_final: 0.8706 (tp40) REVERT: C 243 LYS cc_start: 0.8780 (tttp) cc_final: 0.8573 (tttp) REVERT: C 244 TYR cc_start: 0.8523 (p90) cc_final: 0.7887 (p90) REVERT: C 247 GLN cc_start: 0.8172 (pm20) cc_final: 0.7871 (pm20) REVERT: C 248 ILE cc_start: 0.8513 (mm) cc_final: 0.7649 (mm) REVERT: C 251 ARG cc_start: 0.8456 (mtp-110) cc_final: 0.7127 (mtp-110) REVERT: C 252 PHE cc_start: 0.8221 (m-10) cc_final: 0.7076 (m-10) REVERT: C 254 LYS cc_start: 0.8732 (mtpp) cc_final: 0.8201 (tttp) REVERT: C 261 HIS cc_start: 0.7097 (m-70) cc_final: 0.5031 (m90) REVERT: C 274 GLU cc_start: 0.8532 (mm-30) cc_final: 0.8202 (mm-30) REVERT: C 276 ARG cc_start: 0.8741 (ttm-80) cc_final: 0.8418 (ttm-80) REVERT: C 286 PHE cc_start: 0.8993 (m-80) cc_final: 0.8382 (m-10) REVERT: C 289 ASP cc_start: 0.8660 (m-30) cc_final: 0.8216 (p0) REVERT: C 290 ASN cc_start: 0.8000 (m-40) cc_final: 0.7712 (t0) REVERT: C 297 GLN cc_start: 0.8819 (mt0) cc_final: 0.8569 (mt0) REVERT: C 305 LYS cc_start: 0.9289 (tttt) cc_final: 0.8922 (tttt) REVERT: C 306 ASN cc_start: 0.8940 (m-40) cc_final: 0.8669 (p0) REVERT: C 307 ILE cc_start: 0.9171 (mt) cc_final: 0.8867 (mt) REVERT: C 308 GLN cc_start: 0.8895 (tp-100) cc_final: 0.8371 (tp-100) REVERT: C 310 LEU cc_start: 0.9110 (mt) cc_final: 0.8859 (mt) REVERT: C 312 LYS cc_start: 0.8675 (tppp) cc_final: 0.7955 (tppp) REVERT: C 320 GLN cc_start: 0.8820 (tp40) cc_final: 0.8540 (tp40) REVERT: C 325 ARG cc_start: 0.8498 (mtt-85) cc_final: 0.8216 (mtt-85) REVERT: C 333 GLU cc_start: 0.8066 (mp0) cc_final: 0.7537 (mp0) REVERT: C 341 MET cc_start: 0.7656 (mmm) cc_final: 0.7237 (mmm) REVERT: C 354 LYS cc_start: 0.9014 (ttmm) cc_final: 0.8710 (ttmm) REVERT: C 357 MET cc_start: 0.7789 (mmm) cc_final: 0.7436 (mmm) REVERT: C 360 PHE cc_start: 0.8254 (m-80) cc_final: 0.7849 (m-10) REVERT: C 361 HIS cc_start: 0.7048 (m-70) cc_final: 0.6744 (m-70) REVERT: C 365 GLU cc_start: 0.8358 (tp30) cc_final: 0.7857 (tp30) REVERT: C 367 TYR cc_start: 0.8516 (m-80) cc_final: 0.7909 (m-80) REVERT: C 378 GLN cc_start: 0.7910 (mm-40) cc_final: 0.7230 (mm-40) REVERT: C 379 GLU cc_start: 0.8265 (mm-30) cc_final: 0.7923 (mm-30) REVERT: C 380 MET cc_start: 0.8441 (ttp) cc_final: 0.8226 (ptm) REVERT: C 382 LYS cc_start: 0.8208 (mttp) cc_final: 0.7818 (mppt) REVERT: C 384 ILE cc_start: 0.8120 (mt) cc_final: 0.7868 (mt) REVERT: C 388 GLU cc_start: 0.8298 (mm-30) cc_final: 0.7906 (mm-30) REVERT: D 165 GLU cc_start: 0.8759 (pp20) cc_final: 0.8507 (pp20) REVERT: D 185 ILE cc_start: 0.9002 (mm) cc_final: 0.8504 (mm) REVERT: D 188 LYS cc_start: 0.9227 (mttt) cc_final: 0.8829 (mttt) REVERT: D 197 TYR cc_start: 0.7481 (t80) cc_final: 0.7102 (t80) REVERT: D 210 GLU cc_start: 0.8671 (mt-10) cc_final: 0.8272 (mt-10) REVERT: D 219 GLU cc_start: 0.8514 (pm20) cc_final: 0.7738 (tp30) REVERT: D 223 LEU cc_start: 0.8678 (tp) cc_final: 0.8266 (tp) REVERT: D 228 HIS cc_start: 0.8787 (m170) cc_final: 0.8477 (m170) REVERT: D 230 LEU cc_start: 0.9053 (tp) cc_final: 0.8783 (tp) REVERT: D 231 HIS cc_start: 0.9073 (m-70) cc_final: 0.8742 (m170) REVERT: D 235 LEU cc_start: 0.8724 (mt) cc_final: 0.8459 (mt) REVERT: D 240 GLN cc_start: 0.9042 (mm-40) cc_final: 0.8365 (mm-40) REVERT: D 244 ARG cc_start: 0.8985 (mmt90) cc_final: 0.8707 (mmt90) REVERT: D 250 PHE cc_start: 0.8536 (t80) cc_final: 0.8233 (t80) REVERT: D 252 ASP cc_start: 0.8391 (t70) cc_final: 0.7923 (t70) REVERT: D 261 TYR cc_start: 0.8129 (t80) cc_final: 0.7757 (t80) REVERT: D 264 LEU cc_start: 0.9403 (tp) cc_final: 0.9064 (tp) REVERT: D 266 LYS cc_start: 0.8931 (mtmm) cc_final: 0.8601 (mtmm) REVERT: D 277 GLN cc_start: 0.9144 (mp10) cc_final: 0.8393 (mp10) REVERT: D 280 GLU cc_start: 0.8618 (tt0) cc_final: 0.8370 (pt0) REVERT: D 281 PHE cc_start: 0.8830 (t80) cc_final: 0.8497 (t80) REVERT: D 286 MET cc_start: 0.8229 (mtm) cc_final: 0.7657 (mmp) REVERT: D 302 ARG cc_start: 0.8850 (mmm160) cc_final: 0.8544 (mmp80) REVERT: D 305 ILE cc_start: 0.9368 (mt) cc_final: 0.9097 (mt) REVERT: D 306 GLU cc_start: 0.8638 (mt-10) cc_final: 0.8410 (mm-30) REVERT: D 314 LYS cc_start: 0.9160 (mttp) cc_final: 0.8870 (mtpp) REVERT: D 321 PHE cc_start: 0.8925 (m-80) cc_final: 0.8703 (m-80) REVERT: D 324 LEU cc_start: 0.9107 (tp) cc_final: 0.8895 (tp) REVERT: D 329 GLU cc_start: 0.8403 (mt-10) cc_final: 0.8085 (mp0) REVERT: D 334 LYS cc_start: 0.8823 (tttm) cc_final: 0.8505 (tttm) REVERT: D 337 LYS cc_start: 0.8389 (mmmm) cc_final: 0.8099 (mmmm) REVERT: D 345 GLU cc_start: 0.8296 (pt0) cc_final: 0.7775 (pt0) REVERT: D 348 MET cc_start: 0.8196 (ttm) cc_final: 0.7968 (ttm) REVERT: D 349 ASN cc_start: 0.8655 (m-40) cc_final: 0.8381 (t0) REVERT: D 353 ASP cc_start: 0.6293 (t0) cc_final: 0.5972 (t0) REVERT: D 377 LEU cc_start: 0.9306 (tp) cc_final: 0.8940 (tp) REVERT: D 380 GLN cc_start: 0.8841 (mt0) cc_final: 0.8641 (mt0) REVERT: D 386 GLU cc_start: 0.8538 (tm-30) cc_final: 0.7892 (tm-30) REVERT: D 387 LYS cc_start: 0.8833 (tttt) cc_final: 0.8608 (tttt) REVERT: D 390 GLN cc_start: 0.8412 (mm110) cc_final: 0.7977 (mm-40) REVERT: E 37 GLN cc_start: 0.9211 (mm110) cc_final: 0.8987 (mp10) REVERT: E 57 ILE cc_start: 0.7601 (mt) cc_final: 0.7337 (mm) REVERT: E 62 LEU cc_start: 0.8822 (tp) cc_final: 0.8537 (tp) REVERT: E 64 LYS cc_start: 0.8295 (mtmt) cc_final: 0.7844 (mtmt) REVERT: E 70 ARG cc_start: 0.8760 (tpt-90) cc_final: 0.8504 (ttt180) REVERT: E 81 MET cc_start: 0.8409 (mtm) cc_final: 0.8159 (mtm) REVERT: E 82 LEU cc_start: 0.8152 (mt) cc_final: 0.7612 (mt) REVERT: E 93 MET cc_start: 0.8431 (mmm) cc_final: 0.7363 (ppp) REVERT: E 115 GLU cc_start: 0.8567 (tp30) cc_final: 0.8089 (tp30) REVERT: E 122 GLU cc_start: 0.8164 (tm-30) cc_final: 0.7888 (tm-30) REVERT: E 176 ILE cc_start: 0.9076 (tp) cc_final: 0.8483 (tp) REVERT: E 204 GLN cc_start: 0.7864 (mm-40) cc_final: 0.7604 (mm-40) REVERT: E 207 PRO cc_start: 0.7776 (Cg_exo) cc_final: 0.7431 (Cg_endo) REVERT: E 221 TYR cc_start: 0.7921 (p90) cc_final: 0.7610 (p90) REVERT: E 222 TYR cc_start: 0.6979 (p90) cc_final: 0.6554 (p90) REVERT: E 234 ASP cc_start: 0.7925 (t0) cc_final: 0.7469 (t0) REVERT: E 235 ARG cc_start: 0.8605 (ttt180) cc_final: 0.8340 (ttt180) REVERT: E 238 LEU cc_start: 0.7715 (mt) cc_final: 0.7281 (mt) REVERT: E 239 GLU cc_start: 0.7873 (tp30) cc_final: 0.7366 (tp30) REVERT: E 245 TYR cc_start: 0.6440 (t80) cc_final: 0.5896 (t80) REVERT: E 248 ASN cc_start: 0.8112 (m110) cc_final: 0.7516 (m110) REVERT: E 249 THR cc_start: 0.8377 (m) cc_final: 0.8027 (p) REVERT: E 250 LEU cc_start: 0.8681 (mt) cc_final: 0.8409 (mt) REVERT: E 267 PHE cc_start: 0.8827 (m-80) cc_final: 0.8476 (m-80) REVERT: E 271 GLU cc_start: 0.8889 (mt-10) cc_final: 0.8617 (mt-10) REVERT: E 299 LYS cc_start: 0.8893 (mttm) cc_final: 0.7497 (mttm) REVERT: E 302 LYS cc_start: 0.8686 (mttp) cc_final: 0.8366 (mttt) REVERT: E 309 LYS cc_start: 0.8809 (ttmm) cc_final: 0.8360 (ttmm) REVERT: E 312 ILE cc_start: 0.8670 (mt) cc_final: 0.8463 (mt) REVERT: E 315 ILE cc_start: 0.9185 (mm) cc_final: 0.8877 (tp) REVERT: E 316 HIS cc_start: 0.9235 (m-70) cc_final: 0.8985 (m-70) REVERT: E 318 LEU cc_start: 0.8454 (tp) cc_final: 0.8253 (tp) REVERT: E 321 GLN cc_start: 0.8927 (mm-40) cc_final: 0.8388 (mm-40) REVERT: E 323 ILE cc_start: 0.8887 (mt) cc_final: 0.8436 (mt) REVERT: E 324 LYS cc_start: 0.9329 (mtmt) cc_final: 0.8941 (mtmm) REVERT: E 326 LYS cc_start: 0.8816 (mttt) cc_final: 0.8519 (mttt) REVERT: F 69 ILE cc_start: 0.8841 (tp) cc_final: 0.8622 (tp) REVERT: F 79 ARG cc_start: 0.6235 (ptm-80) cc_final: 0.5446 (ttt-90) REVERT: F 82 GLU cc_start: 0.6070 (pp20) cc_final: 0.4696 (pp20) REVERT: F 84 MET cc_start: 0.7414 (mtm) cc_final: 0.6816 (mpp) REVERT: F 101 ASP cc_start: 0.8799 (t0) cc_final: 0.8281 (p0) REVERT: F 106 TYR cc_start: 0.8700 (m-10) cc_final: 0.8441 (m-10) REVERT: F 108 LYS cc_start: 0.9271 (mmpt) cc_final: 0.8708 (mmpt) REVERT: F 111 GLN cc_start: 0.9363 (tt0) cc_final: 0.8407 (tm-30) REVERT: F 119 LEU cc_start: 0.8651 (mt) cc_final: 0.8090 (mt) REVERT: F 122 LEU cc_start: 0.7862 (mt) cc_final: 0.7570 (mt) REVERT: F 125 TYR cc_start: 0.7706 (p90) cc_final: 0.7328 (p90) REVERT: F 136 ILE cc_start: 0.8716 (mt) cc_final: 0.8188 (mt) REVERT: F 137 HIS cc_start: 0.9229 (m90) cc_final: 0.8836 (m90) REVERT: F 139 HIS cc_start: 0.8655 (t-90) cc_final: 0.8068 (t-90) REVERT: F 193 GLU cc_start: 0.6926 (mp0) cc_final: 0.6239 (mp0) REVERT: F 194 GLU cc_start: 0.7449 (pm20) cc_final: 0.6877 (pp20) REVERT: F 196 GLU cc_start: 0.8262 (mp0) cc_final: 0.7088 (mp0) REVERT: F 202 HIS cc_start: 0.9274 (t-90) cc_final: 0.8810 (t-90) REVERT: F 219 GLU cc_start: 0.8467 (tp30) cc_final: 0.7944 (tp30) REVERT: F 229 LYS cc_start: 0.8406 (mtpp) cc_final: 0.7884 (mtpp) REVERT: F 230 MET cc_start: 0.8674 (mmm) cc_final: 0.8409 (mmm) REVERT: F 232 HIS cc_start: 0.9021 (t-90) cc_final: 0.8043 (t70) REVERT: F 236 LYS cc_start: 0.8817 (mmpt) cc_final: 0.8059 (mmpt) REVERT: F 239 LEU cc_start: 0.9210 (tp) cc_final: 0.8627 (tt) REVERT: F 240 GLU cc_start: 0.8589 (mm-30) cc_final: 0.7897 (mm-30) REVERT: F 243 LYS cc_start: 0.9122 (mtpt) cc_final: 0.8536 (mtpt) REVERT: F 274 LYS cc_start: 0.7843 (ptmt) cc_final: 0.7258 (ptmt) REVERT: F 275 PHE cc_start: 0.8408 (t80) cc_final: 0.8044 (t80) REVERT: F 276 LYS cc_start: 0.8594 (mttp) cc_final: 0.8111 (mttp) REVERT: F 278 ASP cc_start: 0.8316 (m-30) cc_final: 0.7987 (m-30) REVERT: F 279 PHE cc_start: 0.8393 (t80) cc_final: 0.8046 (t80) REVERT: F 283 CYS cc_start: 0.9002 (m) cc_final: 0.8635 (m) REVERT: F 292 LEU cc_start: 0.9124 (mt) cc_final: 0.8581 (mt) REVERT: F 296 THR cc_start: 0.8743 (m) cc_final: 0.8467 (p) REVERT: G 18 LEU cc_start: 0.8992 (mp) cc_final: 0.8759 (mp) REVERT: G 51 ASN cc_start: 0.9143 (m-40) cc_final: 0.8846 (p0) REVERT: G 65 GLN cc_start: 0.8818 (mt0) cc_final: 0.8324 (mp10) REVERT: G 68 ASN cc_start: 0.8481 (m110) cc_final: 0.8268 (m110) REVERT: G 92 GLN cc_start: 0.9239 (mt0) cc_final: 0.8927 (mt0) REVERT: G 93 GLN cc_start: 0.9296 (pt0) cc_final: 0.8805 (pp30) REVERT: G 94 ASN cc_start: 0.8979 (m-40) cc_final: 0.8275 (m-40) REVERT: G 96 LEU cc_start: 0.9191 (tp) cc_final: 0.8976 (tp) REVERT: G 97 LYS cc_start: 0.8919 (mmtp) cc_final: 0.8429 (mmmt) REVERT: G 98 HIS cc_start: 0.8847 (m-70) cc_final: 0.8323 (m-70) REVERT: G 107 ARG cc_start: 0.7992 (ptp-170) cc_final: 0.7675 (ptt-90) REVERT: G 108 MET cc_start: 0.7281 (ttm) cc_final: 0.6754 (ttm) REVERT: G 113 TYR cc_start: 0.7230 (m-10) cc_final: 0.6769 (m-10) REVERT: G 125 LEU cc_start: 0.8785 (mp) cc_final: 0.8317 (mp) REVERT: G 126 ARG cc_start: 0.7723 (tpm170) cc_final: 0.6926 (tpm170) REVERT: G 128 LEU cc_start: 0.8777 (tp) cc_final: 0.8387 (tp) REVERT: G 129 GLU cc_start: 0.8081 (mm-30) cc_final: 0.7329 (mm-30) REVERT: G 131 LEU cc_start: 0.9405 (tp) cc_final: 0.9157 (tp) REVERT: G 134 GLU cc_start: 0.8984 (tt0) cc_final: 0.8728 (tt0) REVERT: G 142 GLN cc_start: 0.7986 (mp10) cc_final: 0.7379 (mp10) REVERT: G 147 GLN cc_start: 0.7025 (mm-40) cc_final: 0.6737 (mm-40) REVERT: G 151 LEU cc_start: 0.7041 (mm) cc_final: 0.6794 (mm) REVERT: G 156 PHE cc_start: 0.8404 (t80) cc_final: 0.7791 (t80) REVERT: G 158 ILE cc_start: 0.8433 (mm) cc_final: 0.8173 (mm) REVERT: G 175 HIS cc_start: 0.7630 (t70) cc_final: 0.7150 (t70) REVERT: G 176 GLU cc_start: 0.8568 (tt0) cc_final: 0.8202 (tt0) REVERT: G 186 LEU cc_start: 0.8732 (tp) cc_final: 0.8431 (tp) REVERT: G 189 GLU cc_start: 0.9161 (mt-10) cc_final: 0.8869 (mt-10) REVERT: G 196 ASN cc_start: 0.8992 (m110) cc_final: 0.8730 (m110) REVERT: G 198 TYR cc_start: 0.8263 (t80) cc_final: 0.7676 (t80) REVERT: G 199 LYS cc_start: 0.8965 (tttp) cc_final: 0.8527 (pttt) REVERT: G 204 ARG cc_start: 0.8888 (ttp80) cc_final: 0.8437 (ttp80) REVERT: G 208 GLN cc_start: 0.8395 (mp10) cc_final: 0.8065 (mp10) REVERT: G 212 GLU cc_start: 0.8833 (tt0) cc_final: 0.8444 (tt0) REVERT: G 215 ASN cc_start: 0.9063 (m110) cc_final: 0.8800 (m110) REVERT: G 218 LYS cc_start: 0.9435 (tptp) cc_final: 0.9049 (tptp) REVERT: H 14 LYS cc_start: 0.8746 (ttmt) cc_final: 0.8376 (ttmt) REVERT: H 22 ASN cc_start: 0.8684 (m-40) cc_final: 0.8382 (m-40) REVERT: H 23 GLN cc_start: 0.8981 (mt0) cc_final: 0.8463 (mt0) REVERT: H 47 HIS cc_start: 0.8737 (m90) cc_final: 0.8420 (m90) REVERT: H 57 TRP cc_start: 0.8797 (t-100) cc_final: 0.8312 (t-100) REVERT: H 58 LYS cc_start: 0.8752 (tttm) cc_final: 0.8517 (tttm) REVERT: H 79 GLN cc_start: 0.8482 (mt0) cc_final: 0.8103 (mp10) REVERT: H 107 GLU cc_start: 0.8979 (mt-10) cc_final: 0.8286 (mt-10) REVERT: H 154 GLN cc_start: 0.7468 (mt0) cc_final: 0.7221 (mt0) REVERT: H 195 GLN cc_start: 0.8092 (tp-100) cc_final: 0.7835 (tm-30) REVERT: I 120 THR cc_start: 0.8816 (m) cc_final: 0.8420 (m) REVERT: I 127 ARG cc_start: 0.9298 (tpt90) cc_final: 0.8915 (tpt90) REVERT: I 128 PHE cc_start: 0.8651 (t80) cc_final: 0.8356 (t80) REVERT: I 262 LYS cc_start: 0.8813 (pttp) cc_final: 0.8566 (ptpp) REVERT: I 274 ARG cc_start: 0.8287 (mtm180) cc_final: 0.6552 (mtm180) REVERT: I 293 GLN cc_start: 0.9032 (pp30) cc_final: 0.8800 (pp30) REVERT: I 294 VAL cc_start: 0.8938 (p) cc_final: 0.8537 (m) REVERT: I 303 PHE cc_start: 0.8387 (m-80) cc_final: 0.7543 (m-80) REVERT: I 307 PHE cc_start: 0.7753 (m-80) cc_final: 0.6950 (m-80) REVERT: I 322 MET cc_start: 0.8559 (ttm) cc_final: 0.8153 (ttm) REVERT: I 337 LYS cc_start: 0.8781 (mttt) cc_final: 0.8442 (mttt) REVERT: I 386 ASN cc_start: 0.9033 (t0) cc_final: 0.8795 (t0) REVERT: I 391 PHE cc_start: 0.8958 (m-80) cc_final: 0.8488 (m-80) REVERT: I 425 TYR cc_start: 0.8521 (t80) cc_final: 0.8133 (t80) REVERT: I 443 GLU cc_start: 0.7816 (tm-30) cc_final: 0.6686 (tm-30) REVERT: I 444 ASP cc_start: 0.7926 (m-30) cc_final: 0.6866 (m-30) REVERT: I 447 ASN cc_start: 0.8625 (m-40) cc_final: 0.7985 (m-40) REVERT: I 450 MET cc_start: 0.8523 (tmm) cc_final: 0.8065 (tmm) REVERT: I 451 VAL cc_start: 0.9077 (t) cc_final: 0.8433 (t) REVERT: I 453 PHE cc_start: 0.8548 (t80) cc_final: 0.8185 (t80) REVERT: I 468 LYS cc_start: 0.9144 (tmtt) cc_final: 0.8493 (tmtt) REVERT: I 469 MET cc_start: 0.7843 (mmt) cc_final: 0.7612 (mmt) REVERT: I 482 ASP cc_start: 0.8388 (p0) cc_final: 0.8174 (p0) REVERT: I 485 GLU cc_start: 0.8388 (mt-10) cc_final: 0.8047 (mt-10) REVERT: I 488 MET cc_start: 0.8348 (ttm) cc_final: 0.8024 (ttm) REVERT: I 493 LYS cc_start: 0.8930 (ttmt) cc_final: 0.8547 (ttmt) REVERT: I 507 MET cc_start: 0.7823 (mpp) cc_final: 0.7173 (mmm) REVERT: I 510 ASP cc_start: 0.8537 (m-30) cc_final: 0.7998 (m-30) REVERT: I 522 LYS cc_start: 0.9000 (tppp) cc_final: 0.8476 (tppp) REVERT: I 566 PHE cc_start: 0.8608 (t80) cc_final: 0.8386 (t80) REVERT: I 605 THR cc_start: 0.8114 (m) cc_final: 0.7673 (m) REVERT: I 672 TYR cc_start: 0.7915 (t80) cc_final: 0.7604 (t80) REVERT: L 30 MET cc_start: 0.9081 (tpt) cc_final: 0.8818 (tpt) REVERT: L 108 ASN cc_start: 0.9133 (m-40) cc_final: 0.8903 (m-40) REVERT: M 103 GLU cc_start: 0.8816 (tt0) cc_final: 0.8586 (pm20) REVERT: M 129 ARG cc_start: 0.7129 (tmt170) cc_final: 0.6916 (ptm160) REVERT: M 137 TRP cc_start: 0.8038 (m100) cc_final: 0.7373 (m100) REVERT: M 146 ASN cc_start: 0.8327 (m-40) cc_final: 0.7764 (m-40) REVERT: M 169 PHE cc_start: 0.6308 (t80) cc_final: 0.5722 (t80) REVERT: M 186 MET cc_start: 0.7504 (ttm) cc_final: 0.7290 (ttm) REVERT: M 218 LEU cc_start: 0.8571 (mt) cc_final: 0.8137 (mt) REVERT: M 224 ASN cc_start: 0.9021 (m-40) cc_final: 0.8737 (m-40) REVERT: M 231 ASN cc_start: 0.8909 (m110) cc_final: 0.8300 (m-40) REVERT: M 243 PHE cc_start: 0.6530 (p90) cc_final: 0.6317 (p90) REVERT: M 257 ARG cc_start: 0.8780 (mtp180) cc_final: 0.8461 (mtp180) REVERT: M 272 LYS cc_start: 0.9470 (ttpt) cc_final: 0.9203 (tptp) REVERT: M 293 TYR cc_start: 0.7284 (m-80) cc_final: 0.7057 (m-80) REVERT: M 335 ASN cc_start: 0.8981 (p0) cc_final: 0.8498 (p0) REVERT: N 36 HIS cc_start: 0.8007 (p90) cc_final: 0.7408 (p90) REVERT: N 42 GLU cc_start: 0.7822 (mt-10) cc_final: 0.7285 (mt-10) REVERT: N 65 HIS cc_start: 0.7102 (p90) cc_final: 0.6845 (p90) REVERT: B 67 TRP cc_start: 0.7413 (m100) cc_final: 0.6856 (m100) REVERT: B 72 LEU cc_start: 0.8757 (mt) cc_final: 0.8040 (tt) REVERT: B 76 ILE cc_start: 0.8605 (mt) cc_final: 0.8273 (mt) REVERT: B 113 ASN cc_start: 0.8895 (m-40) cc_final: 0.8625 (m110) REVERT: B 118 TYR cc_start: 0.8021 (t80) cc_final: 0.7669 (t80) REVERT: B 148 TRP cc_start: 0.8797 (t60) cc_final: 0.8563 (t60) REVERT: B 152 ASN cc_start: 0.8766 (t0) cc_final: 0.8205 (t0) REVERT: B 154 LYS cc_start: 0.9062 (mmmm) cc_final: 0.8799 (mmmm) REVERT: B 155 LEU cc_start: 0.8941 (mp) cc_final: 0.7625 (mp) REVERT: B 157 LYS cc_start: 0.9193 (mmtp) cc_final: 0.8679 (mmtp) REVERT: B 158 LEU cc_start: 0.9218 (mm) cc_final: 0.8698 (pp) REVERT: B 159 TYR cc_start: 0.8329 (m-10) cc_final: 0.7701 (m-80) REVERT: B 161 GLU cc_start: 0.8429 (tm-30) cc_final: 0.8184 (tm-30) REVERT: B 162 ARG cc_start: 0.8349 (ptp-110) cc_final: 0.8091 (ptp-110) REVERT: B 163 GLU cc_start: 0.8157 (tp30) cc_final: 0.7808 (tp30) REVERT: B 176 HIS cc_start: 0.8155 (m-70) cc_final: 0.7798 (m-70) REVERT: B 179 CYS cc_start: 0.9111 (p) cc_final: 0.8721 (p) REVERT: B 196 GLU cc_start: 0.8544 (tt0) cc_final: 0.7740 (tt0) REVERT: B 212 LYS cc_start: 0.9147 (mppt) cc_final: 0.8663 (mppt) REVERT: B 223 HIS cc_start: 0.8880 (m170) cc_final: 0.8532 (m170) REVERT: B 250 GLU cc_start: 0.8278 (tm-30) cc_final: 0.7342 (tm-30) REVERT: B 251 PHE cc_start: 0.7183 (m-80) cc_final: 0.6746 (m-80) REVERT: B 257 ASP cc_start: 0.8745 (m-30) cc_final: 0.8444 (m-30) REVERT: B 258 PHE cc_start: 0.8494 (m-80) cc_final: 0.8080 (m-80) REVERT: B 263 LYS cc_start: 0.8911 (ttmm) cc_final: 0.8645 (mmtt) REVERT: B 264 ASN cc_start: 0.8838 (m-40) cc_final: 0.8422 (m-40) REVERT: B 267 GLU cc_start: 0.8315 (mt-10) cc_final: 0.7962 (mt-10) REVERT: B 287 MET cc_start: 0.7940 (ptm) cc_final: 0.7528 (ptm) REVERT: B 294 PHE cc_start: 0.8641 (m-80) cc_final: 0.8242 (m-80) REVERT: B 311 MET cc_start: 0.9033 (mmp) cc_final: 0.8753 (mmp) REVERT: B 314 LEU cc_start: 0.9033 (tt) cc_final: 0.8737 (pp) REVERT: B 325 GLU cc_start: 0.8747 (tp30) cc_final: 0.7692 (tp30) REVERT: B 328 LYS cc_start: 0.9561 (mtpp) cc_final: 0.9096 (mtpp) REVERT: B 329 ILE cc_start: 0.9271 (mm) cc_final: 0.8562 (mm) REVERT: B 338 MET cc_start: 0.7486 (mtm) cc_final: 0.6860 (mtm) REVERT: B 348 GLU cc_start: 0.8811 (mp0) cc_final: 0.8431 (mp0) REVERT: B 351 LEU cc_start: 0.8951 (mt) cc_final: 0.8695 (mt) REVERT: B 352 ARG cc_start: 0.8727 (ttm170) cc_final: 0.8366 (ttm110) REVERT: B 355 ARG cc_start: 0.9165 (mtt90) cc_final: 0.8848 (mtt-85) REVERT: B 371 ILE cc_start: 0.8657 (mt) cc_final: 0.8354 (mt) REVERT: B 377 GLU cc_start: 0.8153 (mm-30) cc_final: 0.7797 (mm-30) REVERT: B 380 ILE cc_start: 0.8546 (mm) cc_final: 0.8224 (mm) REVERT: B 381 ASP cc_start: 0.7997 (p0) cc_final: 0.7228 (p0) REVERT: B 392 CYS cc_start: 0.8735 (p) cc_final: 0.8471 (p) REVERT: B 410 GLU cc_start: 0.7975 (pt0) cc_final: 0.7717 (pt0) REVERT: B 414 GLN cc_start: 0.7525 (pm20) cc_final: 0.7269 (pm20) REVERT: B 425 ASP cc_start: 0.8090 (m-30) cc_final: 0.7697 (m-30) REVERT: B 426 LYS cc_start: 0.8864 (ttmm) cc_final: 0.8237 (ttmm) REVERT: B 427 TRP cc_start: 0.8734 (t60) cc_final: 0.8187 (t60) REVERT: B 442 LEU cc_start: 0.8323 (tt) cc_final: 0.8015 (tt) REVERT: P 53 ASP cc_start: 0.7935 (OUTLIER) cc_final: 0.7549 (t0) outliers start: 5 outliers final: 0 residues processed: 1411 average time/residue: 0.1964 time to fit residues: 428.2904 Evaluate side-chains 1349 residues out of total 3257 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1348 time to evaluate : 1.130 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 197 optimal weight: 1.9990 chunk 215 optimal weight: 0.1980 chunk 20 optimal weight: 4.9990 chunk 132 optimal weight: 4.9990 chunk 261 optimal weight: 20.0000 chunk 248 optimal weight: 3.9990 chunk 207 optimal weight: 4.9990 chunk 155 optimal weight: 7.9990 chunk 244 optimal weight: 0.5980 chunk 183 optimal weight: 3.9990 chunk 298 optimal weight: 0.8980 overall best weight: 1.5384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 282 HIS C 340 HIS C 353 GLN D 341 GLN D 360 HIS F 282 GLN G 147 GLN G 203 ASN I 192 ASN I 406 ASN ** I 564 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 190 ASN M 338 GLN ** B 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 208 GLN B 220 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3827 r_free = 0.3827 target = 0.123779 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3357 r_free = 0.3357 target = 0.090746 restraints weight = 78558.603| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3416 r_free = 0.3416 target = 0.094318 restraints weight = 48504.648| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3456 r_free = 0.3456 target = 0.096810 restraints weight = 33636.896| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.3484 r_free = 0.3484 target = 0.098599 restraints weight = 25501.946| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 45)----------------| | r_work = 0.3503 r_free = 0.3503 target = 0.099891 restraints weight = 20590.250| |-----------------------------------------------------------------------------| r_work (final): 0.3480 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7547 moved from start: 0.1614 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.156 29362 Z= 0.174 Angle : 0.634 22.076 39737 Z= 0.340 Chirality : 0.042 0.557 4563 Planarity : 0.005 0.105 5073 Dihedral : 5.174 57.219 3954 Min Nonbonded Distance : 2.170 Molprobity Statistics. All-atom Clashscore : 6.38 Ramachandran Plot: Outliers : 0.03 % Allowed : 5.10 % Favored : 94.87 % Rotamer: Outliers : 0.42 % Allowed : 4.20 % Favored : 95.38 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.96 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.29 (0.14), residues: 3589 helix: 1.26 (0.11), residues: 2251 sheet: -0.51 (0.39), residues: 188 loop : -1.86 (0.18), residues: 1150 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG D 222 TYR 0.024 0.001 TYR E 114 PHE 0.024 0.001 PHE F 112 TRP 0.020 0.002 TRP N 54 HIS 0.011 0.001 HIS I 143 Details of bonding type rmsd covalent geometry : bond 0.00335 (29358) covalent geometry : angle 0.62597 (39733) SS BOND : bond 0.00703 ( 2) SS BOND : angle 9.83445 ( 4) hydrogen bonds : bond 0.04949 ( 1682) hydrogen bonds : angle 4.91740 ( 4944) metal coordination : bond 0.00767 ( 2) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1416 residues out of total 3257 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 1403 time to evaluate : 1.098 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 45 GLU cc_start: 0.8440 (tm-30) cc_final: 0.8087 (tm-30) REVERT: A 46 GLN cc_start: 0.8384 (tm-30) cc_final: 0.8114 (tm-30) REVERT: A 55 MET cc_start: 0.8814 (tmm) cc_final: 0.7235 (tmm) REVERT: A 57 ILE cc_start: 0.9316 (mp) cc_final: 0.9111 (mp) REVERT: A 58 GLU cc_start: 0.9081 (mp0) cc_final: 0.8746 (mp0) REVERT: A 59 ARG cc_start: 0.8423 (mmt90) cc_final: 0.8053 (mmt90) REVERT: A 61 GLN cc_start: 0.9274 (tm-30) cc_final: 0.8976 (tm-30) REVERT: A 73 GLU cc_start: 0.8627 (mp0) cc_final: 0.8354 (mp0) REVERT: A 91 TYR cc_start: 0.8890 (t80) cc_final: 0.8079 (t80) REVERT: A 94 ILE cc_start: 0.9367 (tt) cc_final: 0.9143 (pt) REVERT: A 95 HIS cc_start: 0.8960 (t-90) cc_final: 0.8637 (t-90) REVERT: A 96 ARG cc_start: 0.9286 (ppt170) cc_final: 0.9055 (ttp80) REVERT: A 97 LYS cc_start: 0.9321 (tttt) cc_final: 0.8976 (tttt) REVERT: A 136 LYS cc_start: 0.9318 (mmtt) cc_final: 0.8968 (mmtt) REVERT: A 137 LYS cc_start: 0.9312 (tmtt) cc_final: 0.8789 (ttpp) REVERT: A 141 LYS cc_start: 0.9116 (mtmm) cc_final: 0.8885 (ptpt) REVERT: A 142 LEU cc_start: 0.9205 (tp) cc_final: 0.8898 (tp) REVERT: A 143 GLU cc_start: 0.9132 (mt-10) cc_final: 0.8821 (mm-30) REVERT: A 145 LEU cc_start: 0.9210 (mt) cc_final: 0.8787 (pp) REVERT: A 149 LEU cc_start: 0.9024 (tt) cc_final: 0.8794 (tt) REVERT: A 150 LYS cc_start: 0.8373 (mppt) cc_final: 0.8120 (mppt) REVERT: A 153 LYS cc_start: 0.9152 (pttp) cc_final: 0.8886 (pttp) REVERT: A 202 CYS cc_start: 0.8841 (m) cc_final: 0.8327 (m) REVERT: A 204 ASN cc_start: 0.8590 (m110) cc_final: 0.8152 (m110) REVERT: A 209 SER cc_start: 0.9099 (m) cc_final: 0.8788 (p) REVERT: A 212 LEU cc_start: 0.9492 (tp) cc_final: 0.9261 (tp) REVERT: A 217 HIS cc_start: 0.8799 (m90) cc_final: 0.7840 (m90) REVERT: A 221 TYR cc_start: 0.8814 (m-80) cc_final: 0.8320 (m-80) REVERT: A 265 GLN cc_start: 0.7407 (tp-100) cc_final: 0.6883 (tp-100) REVERT: A 288 ASN cc_start: 0.7932 (t0) cc_final: 0.7632 (m-40) REVERT: A 292 TYR cc_start: 0.7966 (m-10) cc_final: 0.7414 (m-10) REVERT: A 302 ASP cc_start: 0.7702 (p0) cc_final: 0.7486 (p0) REVERT: A 304 GLN cc_start: 0.7916 (tm-30) cc_final: 0.7615 (tm-30) REVERT: A 305 GLU cc_start: 0.8707 (mt-10) cc_final: 0.8239 (mt-10) REVERT: A 309 ASN cc_start: 0.8056 (m-40) cc_final: 0.7639 (m-40) REVERT: A 311 ILE cc_start: 0.9265 (mm) cc_final: 0.8997 (pt) REVERT: A 321 GLU cc_start: 0.8691 (mm-30) cc_final: 0.8046 (mm-30) REVERT: A 325 GLN cc_start: 0.8764 (mp10) cc_final: 0.8285 (mp10) REVERT: A 327 ARG cc_start: 0.8710 (ttp-170) cc_final: 0.8202 (ptm160) REVERT: A 328 ASP cc_start: 0.8905 (m-30) cc_final: 0.8330 (t70) REVERT: A 337 LYS cc_start: 0.7982 (mmtm) cc_final: 0.7566 (mmtp) REVERT: A 341 CYS cc_start: 0.8314 (p) cc_final: 0.7926 (p) REVERT: A 343 LYS cc_start: 0.9025 (ptpp) cc_final: 0.8744 (ptpp) REVERT: A 344 MET cc_start: 0.8648 (mtp) cc_final: 0.8084 (ptm) REVERT: A 353 LEU cc_start: 0.8457 (mt) cc_final: 0.7868 (pp) REVERT: A 358 LEU cc_start: 0.7860 (tp) cc_final: 0.7571 (mp) REVERT: A 363 ARG cc_start: 0.8568 (ttm-80) cc_final: 0.8148 (mmp80) REVERT: A 365 LEU cc_start: 0.8331 (mp) cc_final: 0.8032 (mm) REVERT: A 368 GLN cc_start: 0.8085 (pt0) cc_final: 0.7859 (pp30) REVERT: A 383 SER cc_start: 0.7890 (p) cc_final: 0.7681 (p) REVERT: A 393 PHE cc_start: 0.8909 (m-80) cc_final: 0.8130 (m-80) REVERT: A 401 GLU cc_start: 0.8312 (pt0) cc_final: 0.7902 (pp20) REVERT: A 424 LEU cc_start: 0.7867 (tp) cc_final: 0.6999 (pp) REVERT: A 437 GLU cc_start: 0.8488 (mt-10) cc_final: 0.8080 (mt-10) REVERT: A 438 LYS cc_start: 0.9009 (mmmm) cc_final: 0.8720 (mtpp) REVERT: A 442 MET cc_start: 0.8412 (tmm) cc_final: 0.8062 (tmm) REVERT: A 444 LYS cc_start: 0.8709 (tttm) cc_final: 0.8148 (tttm) REVERT: A 447 GLN cc_start: 0.8662 (mt0) cc_final: 0.7953 (mt0) REVERT: A 453 MET cc_start: 0.7997 (tmm) cc_final: 0.7262 (tmm) REVERT: A 454 MET cc_start: 0.8273 (mmm) cc_final: 0.7707 (mmm) REVERT: A 467 LYS cc_start: 0.8497 (tptt) cc_final: 0.8025 (tptt) REVERT: C 21 MET cc_start: 0.8058 (ttm) cc_final: 0.7572 (ttm) REVERT: C 42 LEU cc_start: 0.9227 (tt) cc_final: 0.9019 (tt) REVERT: C 45 VAL cc_start: 0.6583 (OUTLIER) cc_final: 0.6236 (p) REVERT: C 65 LYS cc_start: 0.8824 (mttt) cc_final: 0.8435 (mtmm) REVERT: C 74 PHE cc_start: 0.8527 (t80) cc_final: 0.8300 (t80) REVERT: C 80 GLN cc_start: 0.8952 (mt0) cc_final: 0.8586 (mt0) REVERT: C 82 GLN cc_start: 0.8426 (tm-30) cc_final: 0.8200 (tm-30) REVERT: C 91 GLU cc_start: 0.8615 (pp20) cc_final: 0.8318 (pm20) REVERT: C 100 PHE cc_start: 0.8445 (t80) cc_final: 0.7868 (t80) REVERT: C 105 HIS cc_start: 0.8322 (m90) cc_final: 0.8027 (m90) REVERT: C 106 GLN cc_start: 0.8631 (mm-40) cc_final: 0.8350 (mm-40) REVERT: C 118 LEU cc_start: 0.8715 (tt) cc_final: 0.8456 (tt) REVERT: C 119 ARG cc_start: 0.8192 (mtp180) cc_final: 0.7977 (mtp180) REVERT: C 126 GLN cc_start: 0.8761 (mt0) cc_final: 0.8471 (mt0) REVERT: C 131 MET cc_start: 0.7986 (tmm) cc_final: 0.7279 (tmm) REVERT: C 133 MET cc_start: 0.8183 (mmp) cc_final: 0.7618 (mmp) REVERT: C 148 LEU cc_start: 0.8769 (mp) cc_final: 0.8560 (mp) REVERT: C 155 PHE cc_start: 0.8294 (m-10) cc_final: 0.7814 (m-10) REVERT: C 156 LYS cc_start: 0.8936 (tptt) cc_final: 0.8696 (tptp) REVERT: C 165 ASP cc_start: 0.8093 (m-30) cc_final: 0.7452 (m-30) REVERT: C 176 TYR cc_start: 0.8056 (t80) cc_final: 0.7699 (t80) REVERT: C 181 PHE cc_start: 0.8597 (t80) cc_final: 0.7412 (t80) REVERT: C 185 TYR cc_start: 0.8588 (m-80) cc_final: 0.7151 (m-80) REVERT: C 187 TYR cc_start: 0.8383 (m-10) cc_final: 0.8099 (m-80) REVERT: C 195 LEU cc_start: 0.8400 (mt) cc_final: 0.8197 (mm) REVERT: C 206 GLU cc_start: 0.8245 (tt0) cc_final: 0.8015 (tt0) REVERT: C 218 HIS cc_start: 0.8738 (m90) cc_final: 0.8426 (m170) REVERT: C 219 ILE cc_start: 0.8789 (mt) cc_final: 0.8551 (mt) REVERT: C 227 TYR cc_start: 0.8683 (t80) cc_final: 0.8284 (t80) REVERT: C 232 LEU cc_start: 0.8857 (mt) cc_final: 0.8535 (mt) REVERT: C 239 GLN cc_start: 0.8881 (tp-100) cc_final: 0.8449 (tp-100) REVERT: C 243 LYS cc_start: 0.8856 (tttp) cc_final: 0.8597 (tttp) REVERT: C 244 TYR cc_start: 0.8621 (p90) cc_final: 0.7866 (p90) REVERT: C 248 ILE cc_start: 0.8634 (mm) cc_final: 0.8319 (mm) REVERT: C 252 PHE cc_start: 0.8554 (m-10) cc_final: 0.8053 (m-10) REVERT: C 254 LYS cc_start: 0.8534 (mtpp) cc_final: 0.7759 (mmmm) REVERT: C 261 HIS cc_start: 0.6899 (m-70) cc_final: 0.5356 (m-70) REVERT: C 274 GLU cc_start: 0.8500 (mm-30) cc_final: 0.8114 (mm-30) REVERT: C 276 ARG cc_start: 0.8768 (ttm-80) cc_final: 0.8399 (ttm-80) REVERT: C 281 LYS cc_start: 0.9321 (ttpp) cc_final: 0.9021 (ttpp) REVERT: C 282 HIS cc_start: 0.8307 (m-70) cc_final: 0.7405 (m170) REVERT: C 286 PHE cc_start: 0.8988 (m-80) cc_final: 0.8460 (m-10) REVERT: C 289 ASP cc_start: 0.8612 (m-30) cc_final: 0.8361 (p0) REVERT: C 292 MET cc_start: 0.7248 (tpt) cc_final: 0.6845 (tpt) REVERT: C 294 LEU cc_start: 0.8665 (mp) cc_final: 0.8227 (mt) REVERT: C 297 GLN cc_start: 0.8749 (mt0) cc_final: 0.8382 (mt0) REVERT: C 298 CYS cc_start: 0.8769 (m) cc_final: 0.8534 (m) REVERT: C 305 LYS cc_start: 0.9293 (tttt) cc_final: 0.8848 (tttt) REVERT: C 308 GLN cc_start: 0.9007 (tp-100) cc_final: 0.8422 (tp-100) REVERT: C 310 LEU cc_start: 0.9143 (mt) cc_final: 0.8858 (mt) REVERT: C 312 LYS cc_start: 0.8760 (tppp) cc_final: 0.8134 (tppp) REVERT: C 325 ARG cc_start: 0.8503 (mtt-85) cc_final: 0.8218 (mtt-85) REVERT: C 333 GLU cc_start: 0.8392 (mp0) cc_final: 0.7799 (mp0) REVERT: C 341 MET cc_start: 0.7565 (mmm) cc_final: 0.6988 (mmm) REVERT: C 346 GLU cc_start: 0.7805 (mt-10) cc_final: 0.6700 (mt-10) REVERT: C 354 LYS cc_start: 0.9088 (ttmm) cc_final: 0.8754 (ttmm) REVERT: C 361 HIS cc_start: 0.7145 (m-70) cc_final: 0.6915 (m-70) REVERT: C 365 GLU cc_start: 0.8140 (tp30) cc_final: 0.7813 (tp30) REVERT: C 367 TYR cc_start: 0.8465 (m-80) cc_final: 0.7872 (m-80) REVERT: C 378 GLN cc_start: 0.7991 (mm-40) cc_final: 0.7503 (mm-40) REVERT: C 379 GLU cc_start: 0.8438 (mm-30) cc_final: 0.8071 (mm-30) REVERT: C 384 ILE cc_start: 0.8198 (mt) cc_final: 0.7967 (mt) REVERT: C 388 GLU cc_start: 0.8309 (mm-30) cc_final: 0.7944 (mm-30) REVERT: C 397 ILE cc_start: 0.8608 (mt) cc_final: 0.8297 (mt) REVERT: C 404 VAL cc_start: 0.9071 (t) cc_final: 0.8808 (t) REVERT: D 165 GLU cc_start: 0.8736 (pp20) cc_final: 0.8268 (pp20) REVERT: D 185 ILE cc_start: 0.9040 (mm) cc_final: 0.8723 (mt) REVERT: D 188 LYS cc_start: 0.9247 (mttt) cc_final: 0.8858 (mttt) REVERT: D 197 TYR cc_start: 0.7315 (t80) cc_final: 0.6958 (t80) REVERT: D 210 GLU cc_start: 0.8589 (mt-10) cc_final: 0.8322 (mt-10) REVERT: D 219 GLU cc_start: 0.8466 (pm20) cc_final: 0.7739 (tm-30) REVERT: D 223 LEU cc_start: 0.8699 (tp) cc_final: 0.8277 (tp) REVERT: D 228 HIS cc_start: 0.8839 (m170) cc_final: 0.8544 (m170) REVERT: D 230 LEU cc_start: 0.9073 (tp) cc_final: 0.8860 (tp) REVERT: D 231 HIS cc_start: 0.9071 (m-70) cc_final: 0.8710 (m90) REVERT: D 240 GLN cc_start: 0.8926 (mm-40) cc_final: 0.8105 (mm-40) REVERT: D 242 ARG cc_start: 0.8797 (ttt180) cc_final: 0.8445 (ttm170) REVERT: D 244 ARG cc_start: 0.8911 (mmt90) cc_final: 0.8678 (mmt90) REVERT: D 248 THR cc_start: 0.9390 (m) cc_final: 0.9112 (m) REVERT: D 250 PHE cc_start: 0.8462 (t80) cc_final: 0.8135 (t80) REVERT: D 252 ASP cc_start: 0.8469 (t70) cc_final: 0.7966 (t70) REVERT: D 261 TYR cc_start: 0.8133 (t80) cc_final: 0.7759 (t80) REVERT: D 264 LEU cc_start: 0.9268 (tp) cc_final: 0.8919 (tp) REVERT: D 266 LYS cc_start: 0.8967 (mtmm) cc_final: 0.8474 (mtmm) REVERT: D 277 GLN cc_start: 0.8753 (mp10) cc_final: 0.8239 (mp10) REVERT: D 280 GLU cc_start: 0.8687 (tt0) cc_final: 0.8382 (tt0) REVERT: D 281 PHE cc_start: 0.8877 (t80) cc_final: 0.8494 (t80) REVERT: D 286 MET cc_start: 0.8374 (mtm) cc_final: 0.7796 (mmp) REVERT: D 314 LYS cc_start: 0.9156 (mttp) cc_final: 0.8864 (mtpp) REVERT: D 316 TYR cc_start: 0.8089 (m-80) cc_final: 0.7667 (m-80) REVERT: D 329 GLU cc_start: 0.8262 (mt-10) cc_final: 0.7632 (mp0) REVERT: D 334 LYS cc_start: 0.8840 (tttm) cc_final: 0.8260 (tttm) REVERT: D 337 LYS cc_start: 0.8415 (mmmm) cc_final: 0.8064 (mmmm) REVERT: D 342 MET cc_start: 0.7966 (tpt) cc_final: 0.7274 (tpp) REVERT: D 345 GLU cc_start: 0.8581 (pt0) cc_final: 0.7255 (pt0) REVERT: D 347 ARG cc_start: 0.8259 (mtp85) cc_final: 0.7789 (ptp-110) REVERT: D 348 MET cc_start: 0.8445 (ttm) cc_final: 0.8009 (ttm) REVERT: D 353 ASP cc_start: 0.6526 (t0) cc_final: 0.6237 (t0) REVERT: D 364 ARG cc_start: 0.8201 (mtm110) cc_final: 0.7844 (mtm110) REVERT: D 372 LYS cc_start: 0.8582 (mmtt) cc_final: 0.8357 (mmtt) REVERT: D 380 GLN cc_start: 0.8913 (mt0) cc_final: 0.8639 (mt0) REVERT: D 386 GLU cc_start: 0.8545 (tm-30) cc_final: 0.7930 (tm-30) REVERT: D 387 LYS cc_start: 0.8843 (tttt) cc_final: 0.8542 (tttt) REVERT: D 390 GLN cc_start: 0.8458 (mm110) cc_final: 0.7974 (mm-40) REVERT: E 36 GLN cc_start: 0.9038 (mm-40) cc_final: 0.8709 (mt0) REVERT: E 37 GLN cc_start: 0.9203 (mm110) cc_final: 0.8892 (mm110) REVERT: E 57 ILE cc_start: 0.7595 (mt) cc_final: 0.7383 (mm) REVERT: E 62 LEU cc_start: 0.8785 (tp) cc_final: 0.8531 (tp) REVERT: E 64 LYS cc_start: 0.8304 (mtmt) cc_final: 0.7861 (mtmt) REVERT: E 81 MET cc_start: 0.8187 (mtm) cc_final: 0.7986 (mtm) REVERT: E 93 MET cc_start: 0.8447 (mmm) cc_final: 0.6743 (tmm) REVERT: E 115 GLU cc_start: 0.8565 (tp30) cc_final: 0.8092 (tp30) REVERT: E 122 GLU cc_start: 0.8271 (tm-30) cc_final: 0.7858 (tm-30) REVERT: E 123 ASN cc_start: 0.8753 (p0) cc_final: 0.8542 (p0) REVERT: E 134 ILE cc_start: 0.8197 (tt) cc_final: 0.7810 (pt) REVERT: E 146 TRP cc_start: 0.6993 (p-90) cc_final: 0.6165 (p-90) REVERT: E 156 MET cc_start: 0.9112 (ptp) cc_final: 0.8859 (ptt) REVERT: E 163 GLU cc_start: 0.7557 (mm-30) cc_final: 0.7239 (mm-30) REVERT: E 176 ILE cc_start: 0.9106 (tp) cc_final: 0.8588 (tp) REVERT: E 204 GLN cc_start: 0.7957 (mm-40) cc_final: 0.7555 (mm-40) REVERT: E 219 LYS cc_start: 0.8335 (mmtp) cc_final: 0.8082 (mmtp) REVERT: E 221 TYR cc_start: 0.7920 (p90) cc_final: 0.7564 (p90) REVERT: E 222 TYR cc_start: 0.7062 (p90) cc_final: 0.6575 (p90) REVERT: E 230 LYS cc_start: 0.9111 (ptmt) cc_final: 0.7671 (ptmt) REVERT: E 234 ASP cc_start: 0.7962 (t0) cc_final: 0.7249 (t0) REVERT: E 238 LEU cc_start: 0.7739 (mt) cc_final: 0.7089 (mt) REVERT: E 239 GLU cc_start: 0.7933 (tp30) cc_final: 0.7414 (tp30) REVERT: E 245 TYR cc_start: 0.6629 (t80) cc_final: 0.6018 (t80) REVERT: E 248 ASN cc_start: 0.8178 (m110) cc_final: 0.7815 (m110) REVERT: E 249 THR cc_start: 0.8270 (m) cc_final: 0.7945 (p) REVERT: E 250 LEU cc_start: 0.8720 (mt) cc_final: 0.8391 (mt) REVERT: E 268 ASP cc_start: 0.8498 (t0) cc_final: 0.8212 (t0) REVERT: E 271 GLU cc_start: 0.8918 (mt-10) cc_final: 0.8714 (mt-10) REVERT: E 272 LYS cc_start: 0.9088 (mttp) cc_final: 0.8446 (mmtp) REVERT: E 274 GLU cc_start: 0.8254 (tm-30) cc_final: 0.7956 (tm-30) REVERT: E 275 GLN cc_start: 0.8616 (tm-30) cc_final: 0.7953 (tm-30) REVERT: E 299 LYS cc_start: 0.8749 (mttm) cc_final: 0.8013 (mttm) REVERT: E 302 LYS cc_start: 0.8863 (mttp) cc_final: 0.8200 (mttt) REVERT: E 306 ASP cc_start: 0.8440 (m-30) cc_final: 0.8030 (m-30) REVERT: E 315 ILE cc_start: 0.9229 (mm) cc_final: 0.8971 (tp) REVERT: E 321 GLN cc_start: 0.8836 (mm-40) cc_final: 0.8587 (mm-40) REVERT: E 323 ILE cc_start: 0.8862 (mt) cc_final: 0.8432 (mt) REVERT: E 324 LYS cc_start: 0.9306 (mtmt) cc_final: 0.8813 (mtmm) REVERT: E 326 LYS cc_start: 0.8828 (mttt) cc_final: 0.8501 (mttt) REVERT: F 76 GLN cc_start: 0.7798 (tp40) cc_final: 0.7356 (tp-100) REVERT: F 82 GLU cc_start: 0.6643 (pp20) cc_final: 0.5265 (pp20) REVERT: F 84 MET cc_start: 0.7715 (mtm) cc_final: 0.7073 (mpp) REVERT: F 101 ASP cc_start: 0.8397 (t0) cc_final: 0.8179 (t0) REVERT: F 104 TYR cc_start: 0.8681 (t80) cc_final: 0.8429 (t80) REVERT: F 106 TYR cc_start: 0.8776 (m-10) cc_final: 0.8475 (m-10) REVERT: F 107 THR cc_start: 0.9307 (p) cc_final: 0.8769 (p) REVERT: F 108 LYS cc_start: 0.9177 (mmpt) cc_final: 0.8535 (mmpt) REVERT: F 109 GLU cc_start: 0.9015 (tt0) cc_final: 0.8439 (tp30) REVERT: F 113 LYS cc_start: 0.8636 (mmpt) cc_final: 0.8360 (tppt) REVERT: F 116 PHE cc_start: 0.8259 (m-80) cc_final: 0.7910 (m-80) REVERT: F 119 LEU cc_start: 0.8193 (mt) cc_final: 0.7926 (mt) REVERT: F 122 LEU cc_start: 0.8059 (mt) cc_final: 0.7729 (mt) REVERT: F 125 TYR cc_start: 0.7836 (p90) cc_final: 0.7336 (p90) REVERT: F 137 HIS cc_start: 0.9222 (m90) cc_final: 0.8960 (m90) REVERT: F 139 HIS cc_start: 0.8724 (t-90) cc_final: 0.8232 (t-90) REVERT: F 153 LYS cc_start: 0.6501 (tttp) cc_final: 0.6190 (tppt) REVERT: F 193 GLU cc_start: 0.7185 (mp0) cc_final: 0.6602 (mp0) REVERT: F 194 GLU cc_start: 0.7430 (pm20) cc_final: 0.6515 (pp20) REVERT: F 196 GLU cc_start: 0.8300 (mp0) cc_final: 0.7602 (mp0) REVERT: F 198 ILE cc_start: 0.8331 (mt) cc_final: 0.8089 (mt) REVERT: F 202 HIS cc_start: 0.9255 (t-90) cc_final: 0.8883 (t-90) REVERT: F 219 GLU cc_start: 0.8444 (tp30) cc_final: 0.7813 (tp30) REVERT: F 229 LYS cc_start: 0.8529 (mtpp) cc_final: 0.7996 (mtpp) REVERT: F 230 MET cc_start: 0.8775 (mmm) cc_final: 0.8493 (mmm) REVERT: F 232 HIS cc_start: 0.9042 (t-90) cc_final: 0.7615 (t70) REVERT: F 236 LYS cc_start: 0.8874 (mmpt) cc_final: 0.8119 (mmpt) REVERT: F 239 LEU cc_start: 0.9202 (tp) cc_final: 0.8671 (tp) REVERT: F 240 GLU cc_start: 0.8654 (mm-30) cc_final: 0.7985 (mm-30) REVERT: F 243 LYS cc_start: 0.9150 (mtpt) cc_final: 0.8621 (mtpt) REVERT: F 270 LEU cc_start: 0.8399 (tt) cc_final: 0.8126 (tt) REVERT: F 274 LYS cc_start: 0.7831 (ptmt) cc_final: 0.7288 (ptmt) REVERT: F 275 PHE cc_start: 0.8267 (t80) cc_final: 0.7881 (t80) REVERT: F 276 LYS cc_start: 0.8590 (mttp) cc_final: 0.8123 (mttp) REVERT: F 278 ASP cc_start: 0.8226 (m-30) cc_final: 0.7888 (m-30) REVERT: F 279 PHE cc_start: 0.8275 (t80) cc_final: 0.7911 (t80) REVERT: F 283 CYS cc_start: 0.9051 (m) cc_final: 0.8680 (m) REVERT: F 288 LEU cc_start: 0.8788 (tp) cc_final: 0.8357 (tp) REVERT: F 292 LEU cc_start: 0.9045 (mt) cc_final: 0.8385 (mt) REVERT: F 296 THR cc_start: 0.8671 (m) cc_final: 0.8433 (p) REVERT: F 307 ASN cc_start: 0.8334 (m-40) cc_final: 0.7916 (m110) REVERT: G 14 GLN cc_start: 0.8698 (mp10) cc_final: 0.8487 (mp10) REVERT: G 18 LEU cc_start: 0.8987 (mp) cc_final: 0.8784 (mp) REVERT: G 65 GLN cc_start: 0.8823 (mt0) cc_final: 0.8339 (mp10) REVERT: G 78 TYR cc_start: 0.8967 (t80) cc_final: 0.8710 (t80) REVERT: G 93 GLN cc_start: 0.9349 (pt0) cc_final: 0.8864 (pp30) REVERT: G 94 ASN cc_start: 0.9062 (m-40) cc_final: 0.8247 (m-40) REVERT: G 96 LEU cc_start: 0.9170 (tp) cc_final: 0.8881 (tp) REVERT: G 97 LYS cc_start: 0.8970 (mmtp) cc_final: 0.8536 (mmmt) REVERT: G 98 HIS cc_start: 0.8887 (m-70) cc_final: 0.8421 (m-70) REVERT: G 107 ARG cc_start: 0.8042 (ptp-170) cc_final: 0.7749 (ptp-170) REVERT: G 108 MET cc_start: 0.7387 (ttm) cc_final: 0.6835 (ttm) REVERT: G 111 ILE cc_start: 0.8418 (mt) cc_final: 0.8099 (tp) REVERT: G 125 LEU cc_start: 0.8498 (mp) cc_final: 0.7983 (mp) REVERT: G 126 ARG cc_start: 0.7564 (tpm170) cc_final: 0.7100 (tpm170) REVERT: G 129 GLU cc_start: 0.8424 (mm-30) cc_final: 0.7422 (mm-30) REVERT: G 131 LEU cc_start: 0.9442 (tp) cc_final: 0.9193 (tp) REVERT: G 141 ILE cc_start: 0.8921 (pt) cc_final: 0.8683 (mm) REVERT: G 142 GLN cc_start: 0.8315 (mp10) cc_final: 0.7641 (mp10) REVERT: G 145 LEU cc_start: 0.8311 (mt) cc_final: 0.8050 (mp) REVERT: G 151 LEU cc_start: 0.6519 (mm) cc_final: 0.6244 (mm) REVERT: G 155 ASP cc_start: 0.8698 (p0) cc_final: 0.8489 (p0) REVERT: G 156 PHE cc_start: 0.8496 (t80) cc_final: 0.7755 (t80) REVERT: G 158 ILE cc_start: 0.8504 (mm) cc_final: 0.8246 (mm) REVERT: G 169 ASN cc_start: 0.8515 (m110) cc_final: 0.8305 (m110) REVERT: G 176 GLU cc_start: 0.8554 (tt0) cc_final: 0.8260 (tt0) REVERT: G 178 CYS cc_start: 0.6049 (OUTLIER) cc_final: 0.5281 (p) REVERT: G 182 GLU cc_start: 0.8530 (pp20) cc_final: 0.8161 (pp20) REVERT: G 186 LEU cc_start: 0.8710 (tp) cc_final: 0.8413 (tp) REVERT: G 189 GLU cc_start: 0.9173 (mt-10) cc_final: 0.8896 (mt-10) REVERT: G 194 ARG cc_start: 0.8684 (mtp85) cc_final: 0.8226 (mtp-110) REVERT: G 196 ASN cc_start: 0.9017 (m110) cc_final: 0.8730 (m110) REVERT: G 198 TYR cc_start: 0.8177 (t80) cc_final: 0.7607 (t80) REVERT: G 199 LYS cc_start: 0.8987 (tttp) cc_final: 0.8592 (pttt) REVERT: G 208 GLN cc_start: 0.8413 (mp10) cc_final: 0.8115 (mp10) REVERT: G 212 GLU cc_start: 0.8845 (tt0) cc_final: 0.8506 (tt0) REVERT: G 215 ASN cc_start: 0.9057 (m110) cc_final: 0.8790 (m110) REVERT: G 218 LYS cc_start: 0.9437 (tptp) cc_final: 0.9057 (tptp) REVERT: H 14 LYS cc_start: 0.8751 (ttmt) cc_final: 0.8371 (ttmt) REVERT: H 22 ASN cc_start: 0.8704 (m-40) cc_final: 0.8403 (m-40) REVERT: H 23 GLN cc_start: 0.9016 (mt0) cc_final: 0.8491 (mt0) REVERT: H 57 TRP cc_start: 0.8774 (t-100) cc_final: 0.8208 (t-100) REVERT: H 79 GLN cc_start: 0.8502 (mt0) cc_final: 0.8133 (mp10) REVERT: H 106 MET cc_start: 0.8604 (tmm) cc_final: 0.8280 (tmm) REVERT: H 107 GLU cc_start: 0.8958 (mt-10) cc_final: 0.8263 (mt-10) REVERT: H 110 ARG cc_start: 0.8679 (ttm170) cc_final: 0.8219 (mmt90) REVERT: H 154 GLN cc_start: 0.7828 (mt0) cc_final: 0.7433 (mt0) REVERT: H 202 ASP cc_start: 0.8091 (m-30) cc_final: 0.7858 (m-30) REVERT: I 127 ARG cc_start: 0.9277 (tpt90) cc_final: 0.8850 (tpt90) REVERT: I 128 PHE cc_start: 0.8513 (t80) cc_final: 0.8250 (t80) REVERT: I 274 ARG cc_start: 0.8072 (mtm180) cc_final: 0.6610 (mtm180) REVERT: I 293 GLN cc_start: 0.8977 (pp30) cc_final: 0.8739 (pp30) REVERT: I 294 VAL cc_start: 0.8946 (p) cc_final: 0.8646 (m) REVERT: I 303 PHE cc_start: 0.8338 (m-80) cc_final: 0.7465 (m-80) REVERT: I 307 PHE cc_start: 0.7757 (m-80) cc_final: 0.7109 (m-80) REVERT: I 322 MET cc_start: 0.8410 (ttm) cc_final: 0.7980 (ttm) REVERT: I 337 LYS cc_start: 0.8814 (mttt) cc_final: 0.8402 (mttt) REVERT: I 376 LYS cc_start: 0.9183 (pttp) cc_final: 0.8877 (pttp) REVERT: I 386 ASN cc_start: 0.8966 (t0) cc_final: 0.8600 (t0) REVERT: I 391 PHE cc_start: 0.8885 (m-80) cc_final: 0.8413 (m-80) REVERT: I 422 LEU cc_start: 0.8804 (tp) cc_final: 0.8515 (tp) REVERT: I 424 ARG cc_start: 0.8441 (mtm-85) cc_final: 0.8059 (mtt-85) REVERT: I 425 TYR cc_start: 0.8229 (t80) cc_final: 0.7835 (t80) REVERT: I 443 GLU cc_start: 0.7825 (tm-30) cc_final: 0.6627 (tm-30) REVERT: I 444 ASP cc_start: 0.7864 (m-30) cc_final: 0.6835 (m-30) REVERT: I 447 ASN cc_start: 0.8547 (m-40) cc_final: 0.7794 (m110) REVERT: I 450 MET cc_start: 0.8540 (tmm) cc_final: 0.8139 (tmm) REVERT: I 453 PHE cc_start: 0.8450 (t80) cc_final: 0.8076 (t80) REVERT: I 468 LYS cc_start: 0.9122 (tmtt) cc_final: 0.8448 (tmtt) REVERT: I 469 MET cc_start: 0.7790 (mmt) cc_final: 0.7518 (mmt) REVERT: I 485 GLU cc_start: 0.8205 (mt-10) cc_final: 0.7740 (mt-10) REVERT: I 488 MET cc_start: 0.8196 (ttm) cc_final: 0.7844 (ttm) REVERT: I 493 LYS cc_start: 0.8963 (ttmt) cc_final: 0.8677 (ttmt) REVERT: I 507 MET cc_start: 0.7840 (mpp) cc_final: 0.6958 (mmt) REVERT: I 509 GLN cc_start: 0.9173 (OUTLIER) cc_final: 0.8890 (mm-40) REVERT: I 510 ASP cc_start: 0.8474 (m-30) cc_final: 0.8011 (m-30) REVERT: I 522 LYS cc_start: 0.8960 (tppp) cc_final: 0.8474 (tppp) REVERT: I 672 TYR cc_start: 0.8077 (t80) cc_final: 0.7759 (t80) REVERT: L 30 MET cc_start: 0.8939 (tpt) cc_final: 0.8660 (tpt) REVERT: L 108 ASN cc_start: 0.9192 (m-40) cc_final: 0.8945 (m-40) REVERT: M 103 GLU cc_start: 0.8916 (tt0) cc_final: 0.8546 (pm20) REVERT: M 104 LEU cc_start: 0.9513 (mt) cc_final: 0.9278 (pp) REVERT: M 137 TRP cc_start: 0.7885 (m100) cc_final: 0.7149 (m100) REVERT: M 146 ASN cc_start: 0.8367 (m-40) cc_final: 0.7752 (m-40) REVERT: M 169 PHE cc_start: 0.6503 (t80) cc_final: 0.5810 (t80) REVERT: M 186 MET cc_start: 0.7578 (ttm) cc_final: 0.7378 (ttm) REVERT: M 198 LEU cc_start: 0.8621 (tp) cc_final: 0.8366 (tp) REVERT: M 218 LEU cc_start: 0.8584 (mt) cc_final: 0.8114 (mt) REVERT: M 224 ASN cc_start: 0.9011 (m-40) cc_final: 0.8724 (m-40) REVERT: M 234 ARG cc_start: 0.7841 (mtm180) cc_final: 0.7479 (mtm180) REVERT: M 243 PHE cc_start: 0.6846 (p90) cc_final: 0.6575 (p90) REVERT: M 271 GLU cc_start: 0.8556 (pp20) cc_final: 0.8294 (pp20) REVERT: M 293 TYR cc_start: 0.7124 (m-80) cc_final: 0.6345 (m-80) REVERT: M 335 ASN cc_start: 0.9106 (p0) cc_final: 0.8722 (p0) REVERT: M 405 LYS cc_start: 0.8335 (mmpt) cc_final: 0.8132 (mmpt) REVERT: N 36 HIS cc_start: 0.8053 (p90) cc_final: 0.7346 (p90) REVERT: N 37 LEU cc_start: 0.8142 (mp) cc_final: 0.7052 (mp) REVERT: N 42 GLU cc_start: 0.7584 (mt-10) cc_final: 0.6623 (mt-10) REVERT: B 67 TRP cc_start: 0.7753 (m100) cc_final: 0.6995 (m100) REVERT: B 72 LEU cc_start: 0.8823 (mt) cc_final: 0.8446 (tt) REVERT: B 112 ILE cc_start: 0.9356 (mt) cc_final: 0.9109 (mt) REVERT: B 113 ASN cc_start: 0.8841 (m-40) cc_final: 0.8376 (m110) REVERT: B 118 TYR cc_start: 0.7787 (t80) cc_final: 0.7487 (t80) REVERT: B 131 PHE cc_start: 0.8513 (m-10) cc_final: 0.8299 (m-10) REVERT: B 148 TRP cc_start: 0.8883 (t60) cc_final: 0.8513 (t60) REVERT: B 152 ASN cc_start: 0.8660 (t0) cc_final: 0.8225 (t0) REVERT: B 153 THR cc_start: 0.8929 (p) cc_final: 0.8715 (p) REVERT: B 154 LYS cc_start: 0.9126 (mmmm) cc_final: 0.8867 (mmmm) REVERT: B 155 LEU cc_start: 0.8959 (mp) cc_final: 0.8081 (mp) REVERT: B 157 LYS cc_start: 0.9123 (mmtp) cc_final: 0.8626 (mmtp) REVERT: B 159 TYR cc_start: 0.8282 (m-10) cc_final: 0.8007 (m-80) REVERT: B 161 GLU cc_start: 0.8495 (tm-30) cc_final: 0.8196 (tm-30) REVERT: B 162 ARG cc_start: 0.8217 (ptp-110) cc_final: 0.7787 (ptp-110) REVERT: B 163 GLU cc_start: 0.8282 (tp30) cc_final: 0.7253 (tp30) REVERT: B 176 HIS cc_start: 0.8071 (m-70) cc_final: 0.7802 (m-70) REVERT: B 179 CYS cc_start: 0.9027 (p) cc_final: 0.8567 (p) REVERT: B 196 GLU cc_start: 0.8618 (tt0) cc_final: 0.7846 (tt0) REVERT: B 201 GLU cc_start: 0.8397 (pp20) cc_final: 0.8067 (pp20) REVERT: B 213 LYS cc_start: 0.8958 (pttp) cc_final: 0.8723 (pptt) REVERT: B 223 HIS cc_start: 0.8424 (m170) cc_final: 0.8153 (m90) REVERT: B 225 LYS cc_start: 0.9014 (mtmm) cc_final: 0.8368 (mmtm) REVERT: B 257 ASP cc_start: 0.8760 (m-30) cc_final: 0.8309 (m-30) REVERT: B 258 PHE cc_start: 0.8360 (m-80) cc_final: 0.7832 (m-80) REVERT: B 263 LYS cc_start: 0.8897 (ttmm) cc_final: 0.8605 (mmtt) REVERT: B 264 ASN cc_start: 0.8869 (m-40) cc_final: 0.8440 (m-40) REVERT: B 267 GLU cc_start: 0.8380 (mt-10) cc_final: 0.8038 (mt-10) REVERT: B 278 LYS cc_start: 0.8520 (tttp) cc_final: 0.8243 (tttp) REVERT: B 288 LYS cc_start: 0.8893 (mppt) cc_final: 0.8665 (mtmm) REVERT: B 300 LYS cc_start: 0.9284 (mmmt) cc_final: 0.9018 (mmmt) REVERT: B 303 LYS cc_start: 0.9054 (ptpt) cc_final: 0.8513 (mtmm) REVERT: B 305 ASP cc_start: 0.8406 (m-30) cc_final: 0.8143 (m-30) REVERT: B 311 MET cc_start: 0.9049 (mmp) cc_final: 0.8571 (mmm) REVERT: B 314 LEU cc_start: 0.9145 (tt) cc_final: 0.8650 (pp) REVERT: B 323 ILE cc_start: 0.9021 (mt) cc_final: 0.8789 (mt) REVERT: B 325 GLU cc_start: 0.8706 (tp30) cc_final: 0.7582 (tp30) REVERT: B 328 LYS cc_start: 0.9546 (mtpp) cc_final: 0.9141 (mtpp) REVERT: B 329 ILE cc_start: 0.9288 (mm) cc_final: 0.8734 (mm) REVERT: B 330 LEU cc_start: 0.9302 (mp) cc_final: 0.9002 (mp) REVERT: B 338 MET cc_start: 0.7315 (mtm) cc_final: 0.6649 (mtm) REVERT: B 340 ASP cc_start: 0.9188 (t70) cc_final: 0.8804 (t70) REVERT: B 345 GLU cc_start: 0.8514 (pm20) cc_final: 0.8246 (pm20) REVERT: B 348 GLU cc_start: 0.8761 (mp0) cc_final: 0.8393 (mp0) REVERT: B 351 LEU cc_start: 0.8926 (mt) cc_final: 0.8709 (mt) REVERT: B 352 ARG cc_start: 0.8629 (ttm170) cc_final: 0.8232 (ttm110) REVERT: B 355 ARG cc_start: 0.9112 (mtt90) cc_final: 0.8797 (mtt-85) REVERT: B 370 HIS cc_start: 0.8054 (m-70) cc_final: 0.7830 (m-70) REVERT: B 371 ILE cc_start: 0.8783 (mt) cc_final: 0.8433 (mt) REVERT: B 377 GLU cc_start: 0.8211 (mm-30) cc_final: 0.7868 (mm-30) REVERT: B 380 ILE cc_start: 0.8406 (mm) cc_final: 0.8063 (mm) REVERT: B 381 ASP cc_start: 0.7958 (p0) cc_final: 0.7255 (p0) REVERT: B 384 ASP cc_start: 0.8405 (m-30) cc_final: 0.8200 (m-30) REVERT: B 392 CYS cc_start: 0.8712 (p) cc_final: 0.8402 (p) REVERT: B 410 GLU cc_start: 0.8043 (pt0) cc_final: 0.7736 (pt0) REVERT: B 425 ASP cc_start: 0.8069 (m-30) cc_final: 0.7678 (m-30) REVERT: B 426 LYS cc_start: 0.8902 (ttmm) cc_final: 0.8649 (ttmm) REVERT: B 427 TRP cc_start: 0.8746 (t60) cc_final: 0.8361 (t60) REVERT: B 442 LEU cc_start: 0.8436 (tt) cc_final: 0.8174 (tt) outliers start: 13 outliers final: 2 residues processed: 1407 average time/residue: 0.1907 time to fit residues: 415.5321 Evaluate side-chains 1353 residues out of total 3257 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 1348 time to evaluate : 1.058 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 38 optimal weight: 2.9990 chunk 171 optimal weight: 1.9990 chunk 218 optimal weight: 4.9990 chunk 149 optimal weight: 4.9990 chunk 165 optimal weight: 0.9980 chunk 133 optimal weight: 0.0070 chunk 355 optimal weight: 0.3980 chunk 272 optimal weight: 10.0000 chunk 236 optimal weight: 0.9990 chunk 2 optimal weight: 0.8980 chunk 3 optimal weight: 2.9990 overall best weight: 0.6600 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 243 GLN ** A 361 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 371 ASN A 463 GLN C 340 HIS D 341 GLN E 316 HIS ** F 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 147 GLN G 202 HIS I 192 ASN I 494 GLN I 509 GLN L 97 GLN M 190 ASN B 79 ASN B 208 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3856 r_free = 0.3856 target = 0.125551 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3403 r_free = 0.3403 target = 0.093036 restraints weight = 78343.640| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3461 r_free = 0.3461 target = 0.096575 restraints weight = 48477.571| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3500 r_free = 0.3500 target = 0.099053 restraints weight = 33665.168| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3527 r_free = 0.3527 target = 0.100826 restraints weight = 25478.450| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3546 r_free = 0.3546 target = 0.102110 restraints weight = 20565.341| |-----------------------------------------------------------------------------| r_work (final): 0.3517 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7499 moved from start: 0.2167 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.151 29362 Z= 0.124 Angle : 0.605 23.286 39737 Z= 0.314 Chirality : 0.041 0.506 4563 Planarity : 0.004 0.066 5073 Dihedral : 4.955 56.763 3954 Min Nonbonded Distance : 2.335 Molprobity Statistics. All-atom Clashscore : 6.55 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.46 % Favored : 95.51 % Rotamer: Outliers : 0.29 % Allowed : 2.78 % Favored : 96.93 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.96 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.53 (0.14), residues: 3589 helix: 1.46 (0.11), residues: 2258 sheet: -0.48 (0.38), residues: 195 loop : -1.78 (0.18), residues: 1136 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG H 116 TYR 0.034 0.001 TYR E 261 PHE 0.028 0.001 PHE M 331 TRP 0.023 0.001 TRP N 54 HIS 0.008 0.001 HIS F 232 Details of bonding type rmsd covalent geometry : bond 0.00262 (29358) covalent geometry : angle 0.59488 (39733) SS BOND : bond 0.00779 ( 2) SS BOND : angle 10.77755 ( 4) hydrogen bonds : bond 0.04327 ( 1682) hydrogen bonds : angle 4.52722 ( 4944) metal coordination : bond 0.00623 ( 2) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1401 residues out of total 3257 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 1392 time to evaluate : 1.016 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: A 45 GLU cc_start: 0.8411 (tm-30) cc_final: 0.8061 (tm-30) REVERT: A 46 GLN cc_start: 0.8443 (tm-30) cc_final: 0.8174 (tm-30) REVERT: A 55 MET cc_start: 0.8766 (tmm) cc_final: 0.7208 (tmm) REVERT: A 56 ARG cc_start: 0.8576 (ttp-170) cc_final: 0.8231 (ptm-80) REVERT: A 57 ILE cc_start: 0.9329 (mp) cc_final: 0.9100 (mp) REVERT: A 58 GLU cc_start: 0.9042 (mp0) cc_final: 0.8740 (mp0) REVERT: A 59 ARG cc_start: 0.8342 (mmt90) cc_final: 0.7938 (mmt90) REVERT: A 61 GLN cc_start: 0.9285 (tm-30) cc_final: 0.8990 (tm-30) REVERT: A 73 GLU cc_start: 0.8612 (mp0) cc_final: 0.8353 (mp0) REVERT: A 91 TYR cc_start: 0.8871 (t80) cc_final: 0.7951 (t80) REVERT: A 94 ILE cc_start: 0.9335 (tt) cc_final: 0.9125 (pt) REVERT: A 95 HIS cc_start: 0.9001 (t-90) cc_final: 0.8584 (t-90) REVERT: A 96 ARG cc_start: 0.9348 (ppt170) cc_final: 0.8941 (ttp80) REVERT: A 97 LYS cc_start: 0.9300 (tttt) cc_final: 0.8843 (tttt) REVERT: A 100 GLU cc_start: 0.9162 (pt0) cc_final: 0.8849 (mt-10) REVERT: A 136 LYS cc_start: 0.9325 (mmtt) cc_final: 0.8978 (mmtt) REVERT: A 137 LYS cc_start: 0.9296 (tmtt) cc_final: 0.8726 (ttpp) REVERT: A 142 LEU cc_start: 0.9150 (tp) cc_final: 0.8842 (tp) REVERT: A 143 GLU cc_start: 0.9109 (mt-10) cc_final: 0.8803 (mm-30) REVERT: A 145 LEU cc_start: 0.9189 (mt) cc_final: 0.8819 (pp) REVERT: A 149 LEU cc_start: 0.8998 (tt) cc_final: 0.8790 (tt) REVERT: A 150 LYS cc_start: 0.8381 (mppt) cc_final: 0.8055 (mppt) REVERT: A 153 LYS cc_start: 0.9142 (pttp) cc_final: 0.8870 (pttp) REVERT: A 202 CYS cc_start: 0.8702 (m) cc_final: 0.8308 (m) REVERT: A 204 ASN cc_start: 0.8613 (m110) cc_final: 0.8326 (m110) REVERT: A 209 SER cc_start: 0.9085 (m) cc_final: 0.8697 (p) REVERT: A 218 VAL cc_start: 0.9235 (t) cc_final: 0.8974 (t) REVERT: A 221 TYR cc_start: 0.8739 (m-10) cc_final: 0.8386 (m-80) REVERT: A 224 LYS cc_start: 0.9054 (mtmm) cc_final: 0.8833 (mtmm) REVERT: A 261 ARG cc_start: 0.8180 (mmm160) cc_final: 0.7896 (mtp85) REVERT: A 265 GLN cc_start: 0.7371 (tp-100) cc_final: 0.6836 (tp-100) REVERT: A 283 LEU cc_start: 0.8120 (pt) cc_final: 0.7879 (pt) REVERT: A 292 TYR cc_start: 0.7913 (m-10) cc_final: 0.6948 (m-10) REVERT: A 305 GLU cc_start: 0.8701 (mt-10) cc_final: 0.8348 (mt-10) REVERT: A 309 ASN cc_start: 0.7948 (m-40) cc_final: 0.7540 (m-40) REVERT: A 311 ILE cc_start: 0.9235 (mm) cc_final: 0.8961 (pt) REVERT: A 321 GLU cc_start: 0.8661 (mm-30) cc_final: 0.7698 (mm-30) REVERT: A 325 GLN cc_start: 0.8776 (mp10) cc_final: 0.8399 (mp10) REVERT: A 327 ARG cc_start: 0.8730 (ttp-170) cc_final: 0.8206 (ptm160) REVERT: A 328 ASP cc_start: 0.8876 (m-30) cc_final: 0.8401 (t70) REVERT: A 333 PHE cc_start: 0.7861 (t80) cc_final: 0.7414 (t80) REVERT: A 337 LYS cc_start: 0.8002 (mmtm) cc_final: 0.7262 (mmtp) REVERT: A 343 LYS cc_start: 0.9033 (ptpp) cc_final: 0.8754 (ptpp) REVERT: A 353 LEU cc_start: 0.8369 (mt) cc_final: 0.7886 (pp) REVERT: A 358 LEU cc_start: 0.7919 (tp) cc_final: 0.7699 (mp) REVERT: A 363 ARG cc_start: 0.8606 (ttm-80) cc_final: 0.7969 (ttm-80) REVERT: A 365 LEU cc_start: 0.8410 (mp) cc_final: 0.8195 (mm) REVERT: A 383 SER cc_start: 0.7727 (p) cc_final: 0.7471 (p) REVERT: A 386 MET cc_start: 0.7938 (mmp) cc_final: 0.7315 (mmp) REVERT: A 393 PHE cc_start: 0.8815 (m-80) cc_final: 0.7992 (m-80) REVERT: A 401 GLU cc_start: 0.8327 (pt0) cc_final: 0.7820 (pp20) REVERT: A 404 LEU cc_start: 0.8991 (mt) cc_final: 0.8574 (mp) REVERT: A 416 ARG cc_start: 0.7449 (mmt-90) cc_final: 0.6894 (mmt-90) REVERT: A 422 LYS cc_start: 0.8350 (mmpt) cc_final: 0.7507 (mmpt) REVERT: A 424 LEU cc_start: 0.7398 (tp) cc_final: 0.6960 (pp) REVERT: A 430 ASP cc_start: 0.8671 (t0) cc_final: 0.8317 (t0) REVERT: A 437 GLU cc_start: 0.8488 (mt-10) cc_final: 0.8040 (mt-10) REVERT: A 438 LYS cc_start: 0.9026 (mmmm) cc_final: 0.8807 (mtpp) REVERT: A 442 MET cc_start: 0.8372 (tmm) cc_final: 0.8002 (tmm) REVERT: A 444 LYS cc_start: 0.8632 (tttm) cc_final: 0.8125 (tttm) REVERT: A 447 GLN cc_start: 0.8592 (mt0) cc_final: 0.7888 (mt0) REVERT: A 448 ARG cc_start: 0.8756 (ttm-80) cc_final: 0.8542 (ttm-80) REVERT: A 449 ARG cc_start: 0.8654 (mmm-85) cc_final: 0.8189 (mmm-85) REVERT: A 453 MET cc_start: 0.8008 (tmm) cc_final: 0.7555 (tmm) REVERT: A 454 MET cc_start: 0.8155 (mmm) cc_final: 0.7910 (mmm) REVERT: A 467 LYS cc_start: 0.8475 (tptt) cc_final: 0.7989 (tptt) REVERT: C 15 LEU cc_start: 0.8837 (mt) cc_final: 0.8538 (tt) REVERT: C 21 MET cc_start: 0.8066 (ttm) cc_final: 0.7599 (ttm) REVERT: C 42 LEU cc_start: 0.9187 (tt) cc_final: 0.8938 (tt) REVERT: C 65 LYS cc_start: 0.8748 (mttt) cc_final: 0.8376 (mtmm) REVERT: C 74 PHE cc_start: 0.8484 (t80) cc_final: 0.8267 (t80) REVERT: C 80 GLN cc_start: 0.8969 (mt0) cc_final: 0.8565 (mt0) REVERT: C 82 GLN cc_start: 0.8342 (tm-30) cc_final: 0.8105 (tm-30) REVERT: C 91 GLU cc_start: 0.8679 (pp20) cc_final: 0.8319 (pm20) REVERT: C 94 ARG cc_start: 0.8316 (mmt180) cc_final: 0.8076 (mmt180) REVERT: C 100 PHE cc_start: 0.8402 (t80) cc_final: 0.7796 (t80) REVERT: C 106 GLN cc_start: 0.8569 (mm-40) cc_final: 0.8279 (mm-40) REVERT: C 118 LEU cc_start: 0.8670 (tt) cc_final: 0.8410 (tt) REVERT: C 119 ARG cc_start: 0.8139 (mtp180) cc_final: 0.7931 (mtp180) REVERT: C 126 GLN cc_start: 0.8709 (mt0) cc_final: 0.8268 (mt0) REVERT: C 133 MET cc_start: 0.8313 (mmp) cc_final: 0.7707 (mmp) REVERT: C 148 LEU cc_start: 0.8757 (mp) cc_final: 0.8552 (mp) REVERT: C 155 PHE cc_start: 0.8334 (m-10) cc_final: 0.7875 (m-10) REVERT: C 156 LYS cc_start: 0.8911 (tptt) cc_final: 0.8674 (tptp) REVERT: C 165 ASP cc_start: 0.8058 (m-30) cc_final: 0.7570 (m-30) REVERT: C 176 TYR cc_start: 0.7864 (t80) cc_final: 0.7548 (t80) REVERT: C 181 PHE cc_start: 0.8545 (t80) cc_final: 0.7343 (t80) REVERT: C 185 TYR cc_start: 0.8543 (m-80) cc_final: 0.7094 (m-80) REVERT: C 187 TYR cc_start: 0.8314 (m-10) cc_final: 0.8083 (m-80) REVERT: C 206 GLU cc_start: 0.8265 (tt0) cc_final: 0.7926 (tt0) REVERT: C 218 HIS cc_start: 0.8577 (m90) cc_final: 0.8358 (m170) REVERT: C 227 TYR cc_start: 0.8682 (t80) cc_final: 0.8162 (t80) REVERT: C 232 LEU cc_start: 0.8834 (mt) cc_final: 0.8518 (mt) REVERT: C 239 GLN cc_start: 0.8867 (tp-100) cc_final: 0.8308 (tp-100) REVERT: C 243 LYS cc_start: 0.8788 (tttp) cc_final: 0.8552 (tttp) REVERT: C 244 TYR cc_start: 0.8659 (p90) cc_final: 0.7790 (p90) REVERT: C 247 GLN cc_start: 0.8076 (pm20) cc_final: 0.7598 (pp30) REVERT: C 252 PHE cc_start: 0.8574 (m-10) cc_final: 0.8178 (m-10) REVERT: C 254 LYS cc_start: 0.8495 (mtpp) cc_final: 0.7677 (mmmm) REVERT: C 258 ASN cc_start: 0.8110 (p0) cc_final: 0.7870 (p0) REVERT: C 261 HIS cc_start: 0.6907 (m-70) cc_final: 0.5514 (m-70) REVERT: C 265 GLN cc_start: 0.8954 (tt0) cc_final: 0.8563 (tm-30) REVERT: C 274 GLU cc_start: 0.8460 (mm-30) cc_final: 0.8070 (mm-30) REVERT: C 276 ARG cc_start: 0.8771 (ttm-80) cc_final: 0.8343 (ttm-80) REVERT: C 286 PHE cc_start: 0.8911 (m-80) cc_final: 0.8394 (m-10) REVERT: C 294 LEU cc_start: 0.8658 (mp) cc_final: 0.8211 (mt) REVERT: C 297 GLN cc_start: 0.8675 (mt0) cc_final: 0.8353 (mt0) REVERT: C 305 LYS cc_start: 0.9261 (tttt) cc_final: 0.8827 (tttt) REVERT: C 310 LEU cc_start: 0.9066 (mt) cc_final: 0.8843 (mt) REVERT: C 312 LYS cc_start: 0.8802 (tppp) cc_final: 0.7535 (tppp) REVERT: C 320 GLN cc_start: 0.8787 (tp40) cc_final: 0.8574 (tp40) REVERT: C 325 ARG cc_start: 0.8497 (mtt-85) cc_final: 0.8274 (mtt-85) REVERT: C 333 GLU cc_start: 0.8337 (mp0) cc_final: 0.7992 (mp0) REVERT: C 341 MET cc_start: 0.7600 (mmm) cc_final: 0.6958 (mmm) REVERT: C 346 GLU cc_start: 0.7818 (mt-10) cc_final: 0.6611 (mt-10) REVERT: C 361 HIS cc_start: 0.7091 (m-70) cc_final: 0.6803 (m90) REVERT: C 365 GLU cc_start: 0.8234 (tp30) cc_final: 0.7813 (tp30) REVERT: C 367 TYR cc_start: 0.8459 (m-80) cc_final: 0.7822 (m-80) REVERT: C 378 GLN cc_start: 0.7968 (mm-40) cc_final: 0.7504 (mm110) REVERT: C 379 GLU cc_start: 0.8421 (mm-30) cc_final: 0.8049 (mm-30) REVERT: C 380 MET cc_start: 0.8512 (ttp) cc_final: 0.8274 (ttp) REVERT: C 388 GLU cc_start: 0.8288 (mm-30) cc_final: 0.7867 (mm-30) REVERT: C 402 GLN cc_start: 0.9150 (mm-40) cc_final: 0.8874 (mp10) REVERT: C 404 VAL cc_start: 0.8966 (t) cc_final: 0.8689 (t) REVERT: C 406 LYS cc_start: 0.9316 (mmmm) cc_final: 0.9023 (mmtm) REVERT: D 185 ILE cc_start: 0.9037 (mm) cc_final: 0.8715 (mt) REVERT: D 188 LYS cc_start: 0.9236 (mttt) cc_final: 0.8843 (mttt) REVERT: D 197 TYR cc_start: 0.7310 (t80) cc_final: 0.6940 (t80) REVERT: D 210 GLU cc_start: 0.8559 (mt-10) cc_final: 0.8195 (mt-10) REVERT: D 228 HIS cc_start: 0.8824 (m170) cc_final: 0.8599 (m170) REVERT: D 231 HIS cc_start: 0.9080 (m-70) cc_final: 0.8672 (m-70) REVERT: D 235 LEU cc_start: 0.8681 (mt) cc_final: 0.8422 (mt) REVERT: D 240 GLN cc_start: 0.8895 (mm-40) cc_final: 0.8010 (mm-40) REVERT: D 242 ARG cc_start: 0.8816 (ttt180) cc_final: 0.8614 (ttt180) REVERT: D 244 ARG cc_start: 0.8864 (mmt90) cc_final: 0.8624 (mmt90) REVERT: D 250 PHE cc_start: 0.8433 (t80) cc_final: 0.8007 (t80) REVERT: D 252 ASP cc_start: 0.8392 (t70) cc_final: 0.7851 (t70) REVERT: D 253 GLU cc_start: 0.8557 (pp20) cc_final: 0.8176 (pm20) REVERT: D 261 TYR cc_start: 0.8043 (t80) cc_final: 0.7630 (t80) REVERT: D 264 LEU cc_start: 0.9217 (tp) cc_final: 0.8896 (tp) REVERT: D 276 ASN cc_start: 0.9087 (p0) cc_final: 0.8711 (p0) REVERT: D 279 GLN cc_start: 0.8727 (pp30) cc_final: 0.8481 (pp30) REVERT: D 280 GLU cc_start: 0.8467 (tt0) cc_final: 0.8130 (pt0) REVERT: D 281 PHE cc_start: 0.8891 (t80) cc_final: 0.8439 (t80) REVERT: D 286 MET cc_start: 0.8351 (mtm) cc_final: 0.7809 (mmp) REVERT: D 314 LYS cc_start: 0.9129 (mttp) cc_final: 0.8861 (mtpp) REVERT: D 316 TYR cc_start: 0.7979 (m-80) cc_final: 0.7375 (m-80) REVERT: D 319 ILE cc_start: 0.7999 (tt) cc_final: 0.7782 (tt) REVERT: D 334 LYS cc_start: 0.8768 (tttm) cc_final: 0.8368 (tttm) REVERT: D 337 LYS cc_start: 0.8431 (mmmm) cc_final: 0.8096 (mmmm) REVERT: D 342 MET cc_start: 0.7966 (tpt) cc_final: 0.7116 (tpp) REVERT: D 352 ILE cc_start: 0.8399 (mt) cc_final: 0.7643 (mt) REVERT: D 353 ASP cc_start: 0.6569 (t0) cc_final: 0.6011 (t0) REVERT: D 361 PHE cc_start: 0.7709 (m-80) cc_final: 0.7442 (m-10) REVERT: D 377 LEU cc_start: 0.9170 (tp) cc_final: 0.8851 (tp) REVERT: D 380 GLN cc_start: 0.8909 (mt0) cc_final: 0.8618 (mt0) REVERT: D 390 GLN cc_start: 0.8422 (mm110) cc_final: 0.7914 (mm-40) REVERT: E 29 TYR cc_start: 0.8096 (m-80) cc_final: 0.7795 (m-80) REVERT: E 36 GLN cc_start: 0.8976 (mm-40) cc_final: 0.8732 (mt0) REVERT: E 37 GLN cc_start: 0.9194 (mm110) cc_final: 0.8752 (mm110) REVERT: E 52 PHE cc_start: 0.8080 (m-80) cc_final: 0.7549 (m-80) REVERT: E 57 ILE cc_start: 0.7485 (mt) cc_final: 0.7256 (mm) REVERT: E 62 LEU cc_start: 0.8723 (tp) cc_final: 0.8520 (tp) REVERT: E 64 LYS cc_start: 0.8291 (mtmt) cc_final: 0.7857 (mtmt) REVERT: E 76 GLU cc_start: 0.7368 (mp0) cc_final: 0.7091 (mp0) REVERT: E 82 LEU cc_start: 0.8213 (mt) cc_final: 0.7818 (mt) REVERT: E 93 MET cc_start: 0.8432 (mmm) cc_final: 0.6744 (tmm) REVERT: E 115 GLU cc_start: 0.8540 (tp30) cc_final: 0.8049 (tp30) REVERT: E 122 GLU cc_start: 0.8227 (tm-30) cc_final: 0.7816 (tm-30) REVERT: E 134 ILE cc_start: 0.8056 (tt) cc_final: 0.7779 (mt) REVERT: E 204 GLN cc_start: 0.7971 (mm-40) cc_final: 0.7569 (mm-40) REVERT: E 208 LEU cc_start: 0.8847 (tp) cc_final: 0.8579 (tp) REVERT: E 221 TYR cc_start: 0.7798 (p90) cc_final: 0.7462 (p90) REVERT: E 222 TYR cc_start: 0.7028 (p90) cc_final: 0.6642 (p90) REVERT: E 230 LYS cc_start: 0.8691 (ptmt) cc_final: 0.7526 (ptmt) REVERT: E 234 ASP cc_start: 0.8059 (t0) cc_final: 0.7251 (t0) REVERT: E 238 LEU cc_start: 0.7854 (mt) cc_final: 0.7282 (mt) REVERT: E 239 GLU cc_start: 0.7908 (tp30) cc_final: 0.7362 (tp30) REVERT: E 245 TYR cc_start: 0.6597 (t80) cc_final: 0.5995 (t80) REVERT: E 248 ASN cc_start: 0.8168 (m110) cc_final: 0.7820 (m110) REVERT: E 249 THR cc_start: 0.8234 (m) cc_final: 0.7915 (p) REVERT: E 250 LEU cc_start: 0.8711 (mt) cc_final: 0.8357 (mt) REVERT: E 268 ASP cc_start: 0.8507 (t0) cc_final: 0.8142 (t0) REVERT: E 271 GLU cc_start: 0.8900 (mt-10) cc_final: 0.8659 (mt-10) REVERT: E 272 LYS cc_start: 0.9089 (mttp) cc_final: 0.8554 (mmtp) REVERT: E 274 GLU cc_start: 0.8274 (tm-30) cc_final: 0.7982 (tm-30) REVERT: E 275 GLN cc_start: 0.8640 (tm-30) cc_final: 0.8000 (tm-30) REVERT: E 299 LYS cc_start: 0.8780 (mttm) cc_final: 0.8341 (mttm) REVERT: E 315 ILE cc_start: 0.9171 (mm) cc_final: 0.8743 (tp) REVERT: E 316 HIS cc_start: 0.9105 (m90) cc_final: 0.8788 (m170) REVERT: E 318 LEU cc_start: 0.8509 (tp) cc_final: 0.8286 (tp) REVERT: E 321 GLN cc_start: 0.8851 (mm-40) cc_final: 0.8622 (mm-40) REVERT: E 323 ILE cc_start: 0.8865 (mt) cc_final: 0.8339 (mt) REVERT: E 324 LYS cc_start: 0.9283 (mtmt) cc_final: 0.8703 (mtmm) REVERT: E 326 LYS cc_start: 0.8743 (mttt) cc_final: 0.8503 (mttt) REVERT: E 327 LEU cc_start: 0.8833 (tp) cc_final: 0.8580 (tp) REVERT: E 328 PHE cc_start: 0.8572 (m-80) cc_final: 0.7850 (m-80) REVERT: F 49 LEU cc_start: 0.8423 (tp) cc_final: 0.8218 (pp) REVERT: F 76 GLN cc_start: 0.7950 (tp40) cc_final: 0.7610 (tp-100) REVERT: F 101 ASP cc_start: 0.8503 (t0) cc_final: 0.8089 (t0) REVERT: F 103 GLU cc_start: 0.8693 (pm20) cc_final: 0.8485 (pm20) REVERT: F 104 TYR cc_start: 0.8698 (t80) cc_final: 0.8421 (t80) REVERT: F 106 TYR cc_start: 0.8689 (m-10) cc_final: 0.8379 (m-10) REVERT: F 107 THR cc_start: 0.9311 (p) cc_final: 0.8775 (p) REVERT: F 108 LYS cc_start: 0.9158 (mmpt) cc_final: 0.8428 (mmtt) REVERT: F 109 GLU cc_start: 0.9013 (tt0) cc_final: 0.8464 (tp30) REVERT: F 113 LYS cc_start: 0.8602 (mmpt) cc_final: 0.8294 (tppt) REVERT: F 116 PHE cc_start: 0.8231 (m-80) cc_final: 0.7852 (m-80) REVERT: F 119 LEU cc_start: 0.8187 (mt) cc_final: 0.7948 (mt) REVERT: F 122 LEU cc_start: 0.8077 (mt) cc_final: 0.7727 (mt) REVERT: F 125 TYR cc_start: 0.7855 (p90) cc_final: 0.7383 (p90) REVERT: F 136 ILE cc_start: 0.8799 (mt) cc_final: 0.8517 (mt) REVERT: F 137 HIS cc_start: 0.9203 (m90) cc_final: 0.8993 (m90) REVERT: F 139 HIS cc_start: 0.8758 (t-90) cc_final: 0.8181 (t-90) REVERT: F 153 LYS cc_start: 0.6423 (tttp) cc_final: 0.6138 (tppt) REVERT: F 193 GLU cc_start: 0.6999 (mp0) cc_final: 0.6732 (mp0) REVERT: F 196 GLU cc_start: 0.8241 (mp0) cc_final: 0.7496 (mp0) REVERT: F 202 HIS cc_start: 0.9204 (t-90) cc_final: 0.8823 (t-90) REVERT: F 219 GLU cc_start: 0.8408 (tp30) cc_final: 0.7777 (tp30) REVERT: F 224 GLN cc_start: 0.8819 (mp10) cc_final: 0.8514 (mp10) REVERT: F 229 LYS cc_start: 0.8409 (mtpp) cc_final: 0.7881 (mtpp) REVERT: F 230 MET cc_start: 0.8660 (mmm) cc_final: 0.8361 (mmm) REVERT: F 232 HIS cc_start: 0.8938 (t-90) cc_final: 0.7797 (t70) REVERT: F 236 LYS cc_start: 0.8820 (mmpt) cc_final: 0.8091 (mmpt) REVERT: F 239 LEU cc_start: 0.9137 (tp) cc_final: 0.8512 (tp) REVERT: F 240 GLU cc_start: 0.8680 (mm-30) cc_final: 0.7998 (mm-30) REVERT: F 243 LYS cc_start: 0.8939 (mtpt) cc_final: 0.8439 (mtpt) REVERT: F 274 LYS cc_start: 0.7702 (ptmt) cc_final: 0.7177 (ptmt) REVERT: F 275 PHE cc_start: 0.8234 (t80) cc_final: 0.7845 (t80) REVERT: F 276 LYS cc_start: 0.8597 (mttp) cc_final: 0.8118 (mttp) REVERT: F 278 ASP cc_start: 0.8176 (m-30) cc_final: 0.7879 (m-30) REVERT: F 283 CYS cc_start: 0.9053 (m) cc_final: 0.8791 (p) REVERT: F 288 LEU cc_start: 0.8723 (tp) cc_final: 0.8304 (tp) REVERT: F 289 MET cc_start: 0.8655 (ttp) cc_final: 0.8395 (ttp) REVERT: F 292 LEU cc_start: 0.9022 (mt) cc_final: 0.8369 (mt) REVERT: F 296 THR cc_start: 0.8576 (m) cc_final: 0.8367 (p) REVERT: F 303 ASN cc_start: 0.8628 (t0) cc_final: 0.8351 (t0) REVERT: F 307 ASN cc_start: 0.8319 (m-40) cc_final: 0.7857 (m110) REVERT: F 309 PHE cc_start: 0.8749 (t80) cc_final: 0.8346 (t80) REVERT: G 65 GLN cc_start: 0.8841 (mt0) cc_final: 0.8335 (mp10) REVERT: G 92 GLN cc_start: 0.9302 (mt0) cc_final: 0.9051 (mt0) REVERT: G 93 GLN cc_start: 0.9266 (pt0) cc_final: 0.8791 (pp30) REVERT: G 94 ASN cc_start: 0.9019 (m-40) cc_final: 0.8265 (m-40) REVERT: G 96 LEU cc_start: 0.9151 (tp) cc_final: 0.8941 (tp) REVERT: G 97 LYS cc_start: 0.8992 (mmtp) cc_final: 0.8484 (mmmt) REVERT: G 98 HIS cc_start: 0.8838 (m-70) cc_final: 0.8196 (m-70) REVERT: G 107 ARG cc_start: 0.8080 (ptp-170) cc_final: 0.7725 (ptp90) REVERT: G 108 MET cc_start: 0.7276 (ttm) cc_final: 0.6786 (ttm) REVERT: G 111 ILE cc_start: 0.8446 (mt) cc_final: 0.8162 (tp) REVERT: G 115 VAL cc_start: 0.8270 (m) cc_final: 0.7604 (m) REVERT: G 118 LYS cc_start: 0.9170 (ttpp) cc_final: 0.8936 (ttpp) REVERT: G 122 MET cc_start: 0.7834 (ttm) cc_final: 0.7403 (ttm) REVERT: G 126 ARG cc_start: 0.7592 (tpm170) cc_final: 0.6682 (tpm170) REVERT: G 128 LEU cc_start: 0.8808 (tp) cc_final: 0.8480 (tp) REVERT: G 134 GLU cc_start: 0.8947 (tt0) cc_final: 0.8650 (tt0) REVERT: G 141 ILE cc_start: 0.8808 (pt) cc_final: 0.8586 (mm) REVERT: G 142 GLN cc_start: 0.8388 (mp10) cc_final: 0.7615 (mp10) REVERT: G 155 ASP cc_start: 0.8712 (p0) cc_final: 0.8478 (p0) REVERT: G 156 PHE cc_start: 0.8496 (t80) cc_final: 0.7714 (t80) REVERT: G 158 ILE cc_start: 0.8500 (mm) cc_final: 0.8220 (mm) REVERT: G 182 GLU cc_start: 0.8518 (pp20) cc_final: 0.8183 (pp20) REVERT: G 186 LEU cc_start: 0.8634 (tp) cc_final: 0.8338 (tp) REVERT: G 189 GLU cc_start: 0.9144 (mt-10) cc_final: 0.8823 (mt-10) REVERT: G 194 ARG cc_start: 0.8707 (mtp85) cc_final: 0.8449 (mtp85) REVERT: G 196 ASN cc_start: 0.9030 (m110) cc_final: 0.8707 (m110) REVERT: G 198 TYR cc_start: 0.8142 (t80) cc_final: 0.7572 (t80) REVERT: G 199 LYS cc_start: 0.8945 (tttp) cc_final: 0.8547 (pttt) REVERT: G 205 THR cc_start: 0.8698 (p) cc_final: 0.8410 (p) REVERT: G 208 GLN cc_start: 0.8472 (mp10) cc_final: 0.8227 (mp10) REVERT: G 218 LYS cc_start: 0.9432 (tptp) cc_final: 0.9055 (tptp) REVERT: H 14 LYS cc_start: 0.8702 (ttmt) cc_final: 0.8307 (ttmt) REVERT: H 22 ASN cc_start: 0.8710 (m-40) cc_final: 0.8424 (m-40) REVERT: H 23 GLN cc_start: 0.8976 (mt0) cc_final: 0.8457 (mt0) REVERT: H 57 TRP cc_start: 0.8688 (t-100) cc_final: 0.8169 (t-100) REVERT: H 79 GLN cc_start: 0.8481 (mt0) cc_final: 0.8213 (mp10) REVERT: H 106 MET cc_start: 0.8622 (tmm) cc_final: 0.8282 (tmm) REVERT: H 107 GLU cc_start: 0.8967 (mt-10) cc_final: 0.8266 (mt-10) REVERT: H 154 GLN cc_start: 0.7846 (mt0) cc_final: 0.7357 (mt0) REVERT: H 196 GLN cc_start: 0.8434 (mp10) cc_final: 0.8082 (mp10) REVERT: H 200 LEU cc_start: 0.8762 (mt) cc_final: 0.8559 (mt) REVERT: H 202 ASP cc_start: 0.8033 (m-30) cc_final: 0.7832 (m-30) REVERT: I 92 LEU cc_start: 0.8935 (mt) cc_final: 0.8465 (pp) REVERT: I 127 ARG cc_start: 0.9310 (tpt90) cc_final: 0.8979 (tpt90) REVERT: I 128 PHE cc_start: 0.8547 (t80) cc_final: 0.8234 (t80) REVERT: I 262 LYS cc_start: 0.8758 (pttm) cc_final: 0.8540 (pttp) REVERT: I 272 GLN cc_start: 0.8300 (mt0) cc_final: 0.7979 (mt0) REVERT: I 274 ARG cc_start: 0.8018 (mtm180) cc_final: 0.6626 (mtm180) REVERT: I 293 GLN cc_start: 0.8942 (pp30) cc_final: 0.8719 (pp30) REVERT: I 294 VAL cc_start: 0.8960 (p) cc_final: 0.8655 (m) REVERT: I 303 PHE cc_start: 0.8229 (m-80) cc_final: 0.7341 (m-80) REVERT: I 307 PHE cc_start: 0.7768 (m-80) cc_final: 0.7042 (m-80) REVERT: I 322 MET cc_start: 0.8359 (ttm) cc_final: 0.7966 (ttm) REVERT: I 337 LYS cc_start: 0.8816 (mttt) cc_final: 0.8414 (mttt) REVERT: I 376 LYS cc_start: 0.9155 (pttp) cc_final: 0.8890 (pttp) REVERT: I 386 ASN cc_start: 0.8937 (t0) cc_final: 0.8528 (t0) REVERT: I 391 PHE cc_start: 0.8861 (m-80) cc_final: 0.8415 (m-80) REVERT: I 422 LEU cc_start: 0.8780 (tp) cc_final: 0.8486 (tp) REVERT: I 425 TYR cc_start: 0.8115 (t80) cc_final: 0.7749 (t80) REVERT: I 442 LEU cc_start: 0.8980 (tp) cc_final: 0.8738 (tp) REVERT: I 443 GLU cc_start: 0.7681 (tm-30) cc_final: 0.6561 (tm-30) REVERT: I 444 ASP cc_start: 0.7890 (m-30) cc_final: 0.6774 (m-30) REVERT: I 447 ASN cc_start: 0.8477 (m-40) cc_final: 0.7701 (m110) REVERT: I 450 MET cc_start: 0.8439 (tmm) cc_final: 0.8031 (tmm) REVERT: I 453 PHE cc_start: 0.8384 (t80) cc_final: 0.7985 (t80) REVERT: I 468 LYS cc_start: 0.9099 (tmtt) cc_final: 0.8436 (tmtt) REVERT: I 469 MET cc_start: 0.7752 (mmt) cc_final: 0.7492 (mmt) REVERT: I 488 MET cc_start: 0.8123 (ttm) cc_final: 0.7548 (ttm) REVERT: I 493 LYS cc_start: 0.8992 (ttmt) cc_final: 0.8622 (ttmt) REVERT: I 494 GLN cc_start: 0.9028 (OUTLIER) cc_final: 0.8592 (mm-40) REVERT: I 507 MET cc_start: 0.7796 (mpp) cc_final: 0.7021 (mmp) REVERT: I 510 ASP cc_start: 0.8465 (m-30) cc_final: 0.7997 (m-30) REVERT: I 522 LYS cc_start: 0.8836 (tppp) cc_final: 0.8328 (tppp) REVERT: I 561 ARG cc_start: 0.8454 (ptt90) cc_final: 0.8248 (ppt170) REVERT: I 564 GLN cc_start: 0.8622 (pp30) cc_final: 0.8379 (pp30) REVERT: I 672 TYR cc_start: 0.8129 (t80) cc_final: 0.7831 (t80) REVERT: L 30 MET cc_start: 0.8963 (tpt) cc_final: 0.8678 (tpt) REVERT: L 62 CYS cc_start: 0.9047 (p) cc_final: 0.8803 (p) REVERT: M 104 LEU cc_start: 0.9514 (mt) cc_final: 0.9257 (pp) REVERT: M 137 TRP cc_start: 0.7777 (m100) cc_final: 0.7025 (m100) REVERT: M 146 ASN cc_start: 0.8260 (m-40) cc_final: 0.7691 (m-40) REVERT: M 169 PHE cc_start: 0.6391 (t80) cc_final: 0.5771 (t80) REVERT: M 185 HIS cc_start: 0.7994 (m-70) cc_final: 0.7749 (m-70) REVERT: M 186 MET cc_start: 0.7560 (ttm) cc_final: 0.7291 (ttm) REVERT: M 198 LEU cc_start: 0.8590 (tp) cc_final: 0.8348 (tp) REVERT: M 218 LEU cc_start: 0.8537 (mt) cc_final: 0.8038 (mt) REVERT: M 224 ASN cc_start: 0.9032 (m-40) cc_final: 0.8745 (m-40) REVERT: M 243 PHE cc_start: 0.6917 (p90) cc_final: 0.6707 (p90) REVERT: M 261 LEU cc_start: 0.7934 (tp) cc_final: 0.7607 (tp) REVERT: M 271 GLU cc_start: 0.8565 (pp20) cc_final: 0.8162 (pp20) REVERT: M 335 ASN cc_start: 0.9086 (p0) cc_final: 0.8745 (p0) REVERT: M 410 TRP cc_start: 0.8632 (m100) cc_final: 0.8095 (m100) REVERT: N 36 HIS cc_start: 0.8462 (p90) cc_final: 0.7844 (p90) REVERT: N 37 LEU cc_start: 0.8049 (mp) cc_final: 0.7269 (mp) REVERT: N 42 GLU cc_start: 0.7708 (mt-10) cc_final: 0.7397 (mt-10) REVERT: N 56 HIS cc_start: 0.7455 (t-170) cc_final: 0.7225 (t-170) REVERT: B 67 TRP cc_start: 0.7766 (m100) cc_final: 0.6991 (m100) REVERT: B 72 LEU cc_start: 0.8739 (mt) cc_final: 0.8433 (tt) REVERT: B 74 GLN cc_start: 0.8401 (mt0) cc_final: 0.8075 (mt0) REVERT: B 79 ASN cc_start: 0.8536 (t160) cc_final: 0.7452 (t0) REVERT: B 88 MET cc_start: 0.7750 (ptm) cc_final: 0.7224 (ttp) REVERT: B 113 ASN cc_start: 0.8727 (m-40) cc_final: 0.8512 (m110) REVERT: B 118 TYR cc_start: 0.7720 (t80) cc_final: 0.7448 (t80) REVERT: B 148 TRP cc_start: 0.8809 (t60) cc_final: 0.8418 (t60) REVERT: B 150 LYS cc_start: 0.9327 (mttm) cc_final: 0.9063 (mmmm) REVERT: B 152 ASN cc_start: 0.8676 (t0) cc_final: 0.8159 (t0) REVERT: B 153 THR cc_start: 0.8904 (p) cc_final: 0.8684 (p) REVERT: B 154 LYS cc_start: 0.9100 (mmmm) cc_final: 0.8830 (mmmm) REVERT: B 157 LYS cc_start: 0.9149 (mmtp) cc_final: 0.8619 (mmtp) REVERT: B 159 TYR cc_start: 0.8245 (m-10) cc_final: 0.7947 (m-80) REVERT: B 161 GLU cc_start: 0.8431 (tm-30) cc_final: 0.8198 (tm-30) REVERT: B 162 ARG cc_start: 0.8148 (ptp-110) cc_final: 0.7771 (ptp-110) REVERT: B 163 GLU cc_start: 0.8324 (tp30) cc_final: 0.7360 (tp30) REVERT: B 176 HIS cc_start: 0.8378 (m-70) cc_final: 0.7766 (m-70) REVERT: B 179 CYS cc_start: 0.9055 (p) cc_final: 0.8618 (p) REVERT: B 189 LYS cc_start: 0.7991 (tmmt) cc_final: 0.7656 (tptp) REVERT: B 196 GLU cc_start: 0.8606 (tt0) cc_final: 0.7821 (tt0) REVERT: B 201 GLU cc_start: 0.8335 (pp20) cc_final: 0.8067 (pp20) REVERT: B 220 GLN cc_start: 0.8622 (pt0) cc_final: 0.8225 (pp30) REVERT: B 225 LYS cc_start: 0.8915 (mtmm) cc_final: 0.8420 (mmtp) REVERT: B 237 ILE cc_start: 0.9004 (mt) cc_final: 0.8229 (mt) REVERT: B 238 ARG cc_start: 0.8671 (mmp-170) cc_final: 0.8096 (mmp80) REVERT: B 257 ASP cc_start: 0.8791 (m-30) cc_final: 0.8380 (m-30) REVERT: B 258 PHE cc_start: 0.8220 (m-80) cc_final: 0.7967 (m-80) REVERT: B 259 PHE cc_start: 0.8545 (t80) cc_final: 0.8297 (t80) REVERT: B 260 GLU cc_start: 0.8417 (pt0) cc_final: 0.8031 (pt0) REVERT: B 264 ASN cc_start: 0.8868 (m-40) cc_final: 0.8357 (m-40) REVERT: B 267 GLU cc_start: 0.8273 (mt-10) cc_final: 0.7836 (mt-10) REVERT: B 278 LYS cc_start: 0.8475 (tttp) cc_final: 0.8101 (tttp) REVERT: B 285 MET cc_start: 0.8609 (mtt) cc_final: 0.8256 (mtt) REVERT: B 300 LYS cc_start: 0.9287 (mmmt) cc_final: 0.8710 (mmmt) REVERT: B 303 LYS cc_start: 0.9001 (ptpt) cc_final: 0.8357 (mttt) REVERT: B 305 ASP cc_start: 0.8397 (m-30) cc_final: 0.8093 (m-30) REVERT: B 307 GLU cc_start: 0.7226 (tm-30) cc_final: 0.6739 (tm-30) REVERT: B 308 ILE cc_start: 0.8500 (mp) cc_final: 0.7927 (mp) REVERT: B 311 MET cc_start: 0.9007 (mmp) cc_final: 0.8461 (mmp) REVERT: B 314 LEU cc_start: 0.9156 (tt) cc_final: 0.8608 (tt) REVERT: B 325 GLU cc_start: 0.8654 (tp30) cc_final: 0.7498 (tp30) REVERT: B 328 LYS cc_start: 0.9570 (mtpp) cc_final: 0.9067 (mtpp) REVERT: B 329 ILE cc_start: 0.9339 (mm) cc_final: 0.8709 (mm) REVERT: B 330 LEU cc_start: 0.9302 (mp) cc_final: 0.9035 (mp) REVERT: B 338 MET cc_start: 0.7226 (mtm) cc_final: 0.6577 (mtm) REVERT: B 340 ASP cc_start: 0.9195 (t70) cc_final: 0.8943 (t0) REVERT: B 342 PHE cc_start: 0.8308 (m-80) cc_final: 0.8088 (m-80) REVERT: B 348 GLU cc_start: 0.8837 (mp0) cc_final: 0.8426 (mp0) REVERT: B 351 LEU cc_start: 0.8857 (mt) cc_final: 0.8645 (mt) REVERT: B 352 ARG cc_start: 0.8598 (ttm170) cc_final: 0.8205 (ttm110) REVERT: B 355 ARG cc_start: 0.9143 (mtt90) cc_final: 0.8837 (mtt-85) REVERT: B 366 TYR cc_start: 0.8132 (m-80) cc_final: 0.7213 (m-10) REVERT: B 369 ILE cc_start: 0.8477 (tp) cc_final: 0.8269 (tp) REVERT: B 371 ILE cc_start: 0.8811 (mt) cc_final: 0.8470 (mt) REVERT: B 377 GLU cc_start: 0.8200 (mm-30) cc_final: 0.7885 (mm-30) REVERT: B 380 ILE cc_start: 0.8462 (mm) cc_final: 0.7420 (mm) REVERT: B 381 ASP cc_start: 0.8004 (p0) cc_final: 0.7296 (p0) REVERT: B 385 VAL cc_start: 0.8944 (p) cc_final: 0.8682 (p) REVERT: B 388 LEU cc_start: 0.8866 (mm) cc_final: 0.8627 (mm) REVERT: B 391 GLN cc_start: 0.8667 (tm-30) cc_final: 0.8141 (tm-30) REVERT: B 392 CYS cc_start: 0.8688 (p) cc_final: 0.8363 (p) REVERT: B 395 ASP cc_start: 0.8572 (m-30) cc_final: 0.8137 (m-30) REVERT: B 408 LEU cc_start: 0.7586 (mt) cc_final: 0.7216 (mt) REVERT: B 410 GLU cc_start: 0.8048 (pt0) cc_final: 0.7730 (pt0) REVERT: B 414 GLN cc_start: 0.7672 (pm20) cc_final: 0.7305 (pm20) REVERT: B 425 ASP cc_start: 0.8053 (m-30) cc_final: 0.7635 (m-30) REVERT: B 427 TRP cc_start: 0.8736 (t60) cc_final: 0.8316 (t60) outliers start: 9 outliers final: 0 residues processed: 1394 average time/residue: 0.1951 time to fit residues: 421.4297 Evaluate side-chains 1326 residues out of total 3257 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1325 time to evaluate : 1.030 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 8 optimal weight: 0.8980 chunk 72 optimal weight: 0.1980 chunk 232 optimal weight: 7.9990 chunk 277 optimal weight: 0.9980 chunk 185 optimal weight: 5.9990 chunk 337 optimal weight: 0.5980 chunk 106 optimal weight: 3.9990 chunk 47 optimal weight: 9.9990 chunk 263 optimal weight: 7.9990 chunk 139 optimal weight: 4.9990 chunk 223 optimal weight: 0.6980 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 361 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 308 GLN C 340 HIS ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 44 HIS F 232 HIS G 202 HIS I 192 ASN I 404 ASN L 108 ASN M 190 ASN ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3858 r_free = 0.3858 target = 0.125593 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3403 r_free = 0.3403 target = 0.092895 restraints weight = 77880.253| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3461 r_free = 0.3461 target = 0.096395 restraints weight = 48120.287| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3501 r_free = 0.3501 target = 0.098882 restraints weight = 33557.216| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3528 r_free = 0.3528 target = 0.100649 restraints weight = 25412.140| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.3547 r_free = 0.3547 target = 0.101914 restraints weight = 20557.456| |-----------------------------------------------------------------------------| r_work (final): 0.3516 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7498 moved from start: 0.2543 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.138 29362 Z= 0.125 Angle : 0.610 20.059 39737 Z= 0.313 Chirality : 0.040 0.441 4563 Planarity : 0.004 0.062 5073 Dihedral : 4.870 53.404 3954 Min Nonbonded Distance : 2.289 Molprobity Statistics. All-atom Clashscore : 7.04 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.54 % Favored : 95.43 % Rotamer: Outliers : 0.23 % Allowed : 2.55 % Favored : 97.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.96 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.65 (0.14), residues: 3589 helix: 1.51 (0.11), residues: 2260 sheet: -0.61 (0.34), residues: 234 loop : -1.65 (0.19), residues: 1095 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG A 388 TYR 0.043 0.001 TYR D 148 PHE 0.033 0.001 PHE M 269 TRP 0.035 0.001 TRP F 124 HIS 0.008 0.001 HIS F 54 Details of bonding type rmsd covalent geometry : bond 0.00268 (29358) covalent geometry : angle 0.60084 (39733) SS BOND : bond 0.00457 ( 2) SS BOND : angle 10.47106 ( 4) hydrogen bonds : bond 0.04051 ( 1682) hydrogen bonds : angle 4.38306 ( 4944) metal coordination : bond 0.00393 ( 2) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1415 residues out of total 3257 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 1408 time to evaluate : 1.168 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: A 55 MET cc_start: 0.8785 (tmm) cc_final: 0.6951 (tmm) REVERT: A 56 ARG cc_start: 0.8541 (ttp-170) cc_final: 0.8246 (ptm-80) REVERT: A 57 ILE cc_start: 0.9335 (mp) cc_final: 0.9122 (mp) REVERT: A 59 ARG cc_start: 0.8335 (mmt90) cc_final: 0.7933 (mmt90) REVERT: A 61 GLN cc_start: 0.9329 (tm-30) cc_final: 0.9032 (tm-30) REVERT: A 73 GLU cc_start: 0.8602 (mp0) cc_final: 0.8329 (pm20) REVERT: A 91 TYR cc_start: 0.8917 (t80) cc_final: 0.8028 (t80) REVERT: A 95 HIS cc_start: 0.9012 (t-90) cc_final: 0.8559 (t-90) REVERT: A 96 ARG cc_start: 0.9362 (ppt170) cc_final: 0.8954 (ttp80) REVERT: A 97 LYS cc_start: 0.9319 (tttt) cc_final: 0.8962 (tttt) REVERT: A 100 GLU cc_start: 0.9146 (pt0) cc_final: 0.8866 (mt-10) REVERT: A 136 LYS cc_start: 0.9299 (mmtt) cc_final: 0.8942 (mmtt) REVERT: A 141 LYS cc_start: 0.9323 (ptpp) cc_final: 0.9054 (pttm) REVERT: A 142 LEU cc_start: 0.9085 (tp) cc_final: 0.8865 (tp) REVERT: A 143 GLU cc_start: 0.9035 (mt-10) cc_final: 0.8625 (mm-30) REVERT: A 144 LYS cc_start: 0.9390 (pttm) cc_final: 0.9156 (pttm) REVERT: A 145 LEU cc_start: 0.9213 (mt) cc_final: 0.8763 (pp) REVERT: A 149 LEU cc_start: 0.8983 (tt) cc_final: 0.8187 (tt) REVERT: A 150 LYS cc_start: 0.8412 (mppt) cc_final: 0.7688 (mppt) REVERT: A 153 LYS cc_start: 0.9185 (pttp) cc_final: 0.8834 (pttp) REVERT: A 202 CYS cc_start: 0.8799 (m) cc_final: 0.8397 (m) REVERT: A 204 ASN cc_start: 0.8726 (m110) cc_final: 0.8390 (m110) REVERT: A 209 SER cc_start: 0.9089 (m) cc_final: 0.8637 (p) REVERT: A 218 VAL cc_start: 0.9226 (t) cc_final: 0.8967 (t) REVERT: A 221 TYR cc_start: 0.8721 (m-10) cc_final: 0.8185 (m-80) REVERT: A 224 LYS cc_start: 0.9037 (mtmm) cc_final: 0.8807 (mttt) REVERT: A 261 ARG cc_start: 0.8249 (mmm160) cc_final: 0.7925 (mmp80) REVERT: A 264 LYS cc_start: 0.8424 (tppp) cc_final: 0.8126 (tppp) REVERT: A 265 GLN cc_start: 0.7316 (tp-100) cc_final: 0.6674 (tp-100) REVERT: A 292 TYR cc_start: 0.7914 (m-10) cc_final: 0.7382 (m-10) REVERT: A 305 GLU cc_start: 0.8774 (mt-10) cc_final: 0.8394 (mt-10) REVERT: A 309 ASN cc_start: 0.7993 (m-40) cc_final: 0.7539 (m-40) REVERT: A 311 ILE cc_start: 0.9249 (mm) cc_final: 0.9004 (pt) REVERT: A 325 GLN cc_start: 0.8715 (mp10) cc_final: 0.8402 (mp10) REVERT: A 327 ARG cc_start: 0.8721 (ttp-170) cc_final: 0.8075 (ttp-110) REVERT: A 328 ASP cc_start: 0.8856 (m-30) cc_final: 0.8311 (t70) REVERT: A 343 LYS cc_start: 0.9047 (ptpp) cc_final: 0.8725 (ptpp) REVERT: A 344 MET cc_start: 0.8581 (mtp) cc_final: 0.7992 (mtp) REVERT: A 353 LEU cc_start: 0.8370 (mt) cc_final: 0.7861 (pp) REVERT: A 358 LEU cc_start: 0.7846 (tp) cc_final: 0.7534 (mp) REVERT: A 363 ARG cc_start: 0.8649 (ttm-80) cc_final: 0.8034 (ttm-80) REVERT: A 367 THR cc_start: 0.7723 (p) cc_final: 0.7456 (p) REVERT: A 371 ASN cc_start: 0.7737 (m-40) cc_final: 0.7474 (m110) REVERT: A 386 MET cc_start: 0.8132 (mmp) cc_final: 0.7482 (mmp) REVERT: A 393 PHE cc_start: 0.8868 (m-80) cc_final: 0.8020 (m-80) REVERT: A 401 GLU cc_start: 0.8325 (pt0) cc_final: 0.7857 (pp20) REVERT: A 404 LEU cc_start: 0.8995 (mt) cc_final: 0.8617 (mt) REVERT: A 416 ARG cc_start: 0.7387 (mmt-90) cc_final: 0.6825 (mmt-90) REVERT: A 422 LYS cc_start: 0.8354 (mmpt) cc_final: 0.7838 (mmmt) REVERT: A 424 LEU cc_start: 0.7375 (tp) cc_final: 0.6958 (pt) REVERT: A 430 ASP cc_start: 0.8626 (t0) cc_final: 0.8240 (t0) REVERT: A 437 GLU cc_start: 0.8457 (mt-10) cc_final: 0.8029 (mt-10) REVERT: A 438 LYS cc_start: 0.9017 (mmmm) cc_final: 0.8801 (mtpp) REVERT: A 442 MET cc_start: 0.8373 (tmm) cc_final: 0.7940 (tmm) REVERT: A 444 LYS cc_start: 0.8610 (tttm) cc_final: 0.7906 (tttm) REVERT: A 447 GLN cc_start: 0.8586 (mt0) cc_final: 0.7878 (mt0) REVERT: A 448 ARG cc_start: 0.8771 (ttm-80) cc_final: 0.8033 (ttm-80) REVERT: A 449 ARG cc_start: 0.8506 (mmm-85) cc_final: 0.8269 (mmm-85) REVERT: A 453 MET cc_start: 0.8099 (tmm) cc_final: 0.7460 (tmm) REVERT: A 454 MET cc_start: 0.8159 (mmm) cc_final: 0.7925 (mmm) REVERT: A 467 LYS cc_start: 0.8455 (tptt) cc_final: 0.7978 (tptt) REVERT: C 15 LEU cc_start: 0.8828 (mt) cc_final: 0.8514 (tt) REVERT: C 21 MET cc_start: 0.8049 (ttm) cc_final: 0.7603 (ttm) REVERT: C 74 PHE cc_start: 0.8463 (t80) cc_final: 0.8237 (t80) REVERT: C 80 GLN cc_start: 0.8961 (mt0) cc_final: 0.8632 (mt0) REVERT: C 82 GLN cc_start: 0.8395 (tm-30) cc_final: 0.8139 (tm-30) REVERT: C 91 GLU cc_start: 0.8418 (pp20) cc_final: 0.8002 (pm20) REVERT: C 94 ARG cc_start: 0.8317 (mmt180) cc_final: 0.7997 (mmt180) REVERT: C 100 PHE cc_start: 0.8374 (t80) cc_final: 0.7818 (t80) REVERT: C 106 GLN cc_start: 0.8581 (mm-40) cc_final: 0.8359 (mm-40) REVERT: C 115 LYS cc_start: 0.9070 (mttm) cc_final: 0.8771 (mptt) REVERT: C 118 LEU cc_start: 0.8635 (tt) cc_final: 0.8380 (tt) REVERT: C 126 GLN cc_start: 0.8767 (mt0) cc_final: 0.8474 (mt0) REVERT: C 131 MET cc_start: 0.8030 (tmm) cc_final: 0.7216 (tmm) REVERT: C 133 MET cc_start: 0.8366 (mmp) cc_final: 0.7789 (mmp) REVERT: C 148 LEU cc_start: 0.8764 (mp) cc_final: 0.8563 (mp) REVERT: C 155 PHE cc_start: 0.8284 (m-10) cc_final: 0.7804 (m-10) REVERT: C 156 LYS cc_start: 0.8904 (tptt) cc_final: 0.8678 (tptp) REVERT: C 164 VAL cc_start: 0.7886 (m) cc_final: 0.7523 (m) REVERT: C 165 ASP cc_start: 0.8124 (m-30) cc_final: 0.7564 (m-30) REVERT: C 206 GLU cc_start: 0.8288 (tt0) cc_final: 0.8038 (tt0) REVERT: C 227 TYR cc_start: 0.8695 (t80) cc_final: 0.8282 (t80) REVERT: C 232 LEU cc_start: 0.8861 (mt) cc_final: 0.8525 (mt) REVERT: C 239 GLN cc_start: 0.8873 (tp-100) cc_final: 0.8474 (tp-100) REVERT: C 240 GLN cc_start: 0.8733 (tp40) cc_final: 0.8374 (tp40) REVERT: C 243 LYS cc_start: 0.8837 (tttp) cc_final: 0.8549 (tttp) REVERT: C 244 TYR cc_start: 0.8641 (p90) cc_final: 0.7766 (p90) REVERT: C 247 GLN cc_start: 0.8045 (pm20) cc_final: 0.7819 (pm20) REVERT: C 252 PHE cc_start: 0.8667 (m-10) cc_final: 0.8268 (m-10) REVERT: C 254 LYS cc_start: 0.8503 (mtpp) cc_final: 0.7643 (mmmm) REVERT: C 258 ASN cc_start: 0.8114 (p0) cc_final: 0.7866 (p0) REVERT: C 261 HIS cc_start: 0.7110 (m-70) cc_final: 0.5546 (m-70) REVERT: C 274 GLU cc_start: 0.8441 (mm-30) cc_final: 0.8056 (mm-30) REVERT: C 276 ARG cc_start: 0.8779 (ttm-80) cc_final: 0.8375 (ttm-80) REVERT: C 282 HIS cc_start: 0.8292 (m-70) cc_final: 0.7314 (m170) REVERT: C 286 PHE cc_start: 0.8859 (m-80) cc_final: 0.8446 (m-10) REVERT: C 292 MET cc_start: 0.7048 (tpt) cc_final: 0.6735 (tpt) REVERT: C 294 LEU cc_start: 0.8719 (mp) cc_final: 0.8396 (mt) REVERT: C 296 LYS cc_start: 0.9390 (mmtm) cc_final: 0.9031 (mmtp) REVERT: C 305 LYS cc_start: 0.9270 (tttt) cc_final: 0.8845 (tttt) REVERT: C 308 GLN cc_start: 0.8963 (tp-100) cc_final: 0.8384 (tp-100) REVERT: C 310 LEU cc_start: 0.9051 (mt) cc_final: 0.8786 (mt) REVERT: C 312 LYS cc_start: 0.8787 (tppp) cc_final: 0.7560 (tppp) REVERT: C 313 THR cc_start: 0.8907 (p) cc_final: 0.8523 (p) REVERT: C 320 GLN cc_start: 0.8806 (tp40) cc_final: 0.8530 (tp40) REVERT: C 333 GLU cc_start: 0.8440 (mp0) cc_final: 0.8016 (mp0) REVERT: C 341 MET cc_start: 0.7598 (mmm) cc_final: 0.6966 (mmm) REVERT: C 346 GLU cc_start: 0.7877 (mt-10) cc_final: 0.6646 (mt-10) REVERT: C 361 HIS cc_start: 0.7070 (m-70) cc_final: 0.6729 (m90) REVERT: C 365 GLU cc_start: 0.8271 (tp30) cc_final: 0.7698 (tp30) REVERT: C 367 TYR cc_start: 0.8485 (m-80) cc_final: 0.7979 (m-80) REVERT: C 378 GLN cc_start: 0.8011 (mm-40) cc_final: 0.7498 (mm-40) REVERT: C 379 GLU cc_start: 0.8426 (mm-30) cc_final: 0.8051 (mm-30) REVERT: C 384 ILE cc_start: 0.8141 (mt) cc_final: 0.7913 (mt) REVERT: C 388 GLU cc_start: 0.8224 (mm-30) cc_final: 0.7823 (mm-30) REVERT: C 397 ILE cc_start: 0.8617 (mt) cc_final: 0.8380 (mt) REVERT: C 404 VAL cc_start: 0.9133 (t) cc_final: 0.8850 (t) REVERT: C 406 LYS cc_start: 0.9320 (mmmm) cc_final: 0.9088 (mmmm) REVERT: D 185 ILE cc_start: 0.9058 (mm) cc_final: 0.8735 (mt) REVERT: D 188 LYS cc_start: 0.9229 (mttt) cc_final: 0.8834 (mttt) REVERT: D 197 TYR cc_start: 0.7292 (t80) cc_final: 0.6907 (t80) REVERT: D 210 GLU cc_start: 0.8545 (mt-10) cc_final: 0.8127 (mt-10) REVERT: D 219 GLU cc_start: 0.8436 (pm20) cc_final: 0.7683 (tp30) REVERT: D 223 LEU cc_start: 0.8676 (tp) cc_final: 0.8246 (tp) REVERT: D 228 HIS cc_start: 0.8819 (m170) cc_final: 0.8610 (m170) REVERT: D 230 LEU cc_start: 0.9096 (tp) cc_final: 0.8883 (tp) REVERT: D 231 HIS cc_start: 0.9072 (m-70) cc_final: 0.8714 (m-70) REVERT: D 235 LEU cc_start: 0.8690 (mt) cc_final: 0.8443 (mt) REVERT: D 240 GLN cc_start: 0.8894 (mm-40) cc_final: 0.8077 (mm-40) REVERT: D 250 PHE cc_start: 0.8417 (t80) cc_final: 0.8059 (t80) REVERT: D 253 GLU cc_start: 0.8580 (pp20) cc_final: 0.8241 (pm20) REVERT: D 261 TYR cc_start: 0.7954 (t80) cc_final: 0.7566 (t80) REVERT: D 264 LEU cc_start: 0.9181 (tp) cc_final: 0.8859 (tp) REVERT: D 277 GLN cc_start: 0.8469 (pt0) cc_final: 0.8251 (pm20) REVERT: D 281 PHE cc_start: 0.8879 (t80) cc_final: 0.8476 (t80) REVERT: D 286 MET cc_start: 0.8384 (mtm) cc_final: 0.7828 (mmp) REVERT: D 306 GLU cc_start: 0.8667 (mt-10) cc_final: 0.7955 (mm-30) REVERT: D 314 LYS cc_start: 0.9146 (mttp) cc_final: 0.8806 (mtpp) REVERT: D 329 GLU cc_start: 0.7881 (mp0) cc_final: 0.7571 (mp0) REVERT: D 334 LYS cc_start: 0.8786 (tttp) cc_final: 0.8344 (tttp) REVERT: D 338 ILE cc_start: 0.8969 (mm) cc_final: 0.8644 (mm) REVERT: D 345 GLU cc_start: 0.8452 (pt0) cc_final: 0.7395 (pt0) REVERT: D 347 ARG cc_start: 0.8383 (ptp-110) cc_final: 0.7981 (ttm110) REVERT: D 353 ASP cc_start: 0.6494 (t0) cc_final: 0.6105 (t0) REVERT: D 362 GLU cc_start: 0.8641 (tm-30) cc_final: 0.8331 (tm-30) REVERT: D 377 LEU cc_start: 0.9146 (tp) cc_final: 0.8836 (tp) REVERT: D 380 GLN cc_start: 0.8900 (mt0) cc_final: 0.8637 (mt0) REVERT: D 386 GLU cc_start: 0.8585 (tm-30) cc_final: 0.7744 (tm-30) REVERT: D 390 GLN cc_start: 0.8370 (mm110) cc_final: 0.7595 (mm-40) REVERT: E 25 ILE cc_start: 0.8705 (pt) cc_final: 0.8418 (pt) REVERT: E 26 ASP cc_start: 0.8704 (p0) cc_final: 0.7010 (t0) REVERT: E 29 TYR cc_start: 0.8096 (m-80) cc_final: 0.7523 (m-80) REVERT: E 36 GLN cc_start: 0.8983 (mm-40) cc_final: 0.8733 (mt0) REVERT: E 37 GLN cc_start: 0.9193 (mm110) cc_final: 0.8898 (mm-40) REVERT: E 53 LYS cc_start: 0.8632 (mttp) cc_final: 0.8330 (mmmt) REVERT: E 62 LEU cc_start: 0.8729 (tp) cc_final: 0.8509 (tp) REVERT: E 64 LYS cc_start: 0.8299 (mtmt) cc_final: 0.7866 (mtmt) REVERT: E 76 GLU cc_start: 0.7394 (mp0) cc_final: 0.7070 (mp0) REVERT: E 81 MET cc_start: 0.7994 (mtm) cc_final: 0.7742 (mtm) REVERT: E 82 LEU cc_start: 0.8250 (mt) cc_final: 0.7844 (mt) REVERT: E 93 MET cc_start: 0.8454 (mmm) cc_final: 0.6722 (tmm) REVERT: E 110 GLN cc_start: 0.7618 (mp10) cc_final: 0.7377 (mp10) REVERT: E 115 GLU cc_start: 0.8531 (tp30) cc_final: 0.8069 (tp30) REVERT: E 122 GLU cc_start: 0.8245 (tm-30) cc_final: 0.7853 (tm-30) REVERT: E 125 LYS cc_start: 0.9515 (mttm) cc_final: 0.9165 (mmmt) REVERT: E 134 ILE cc_start: 0.8106 (tt) cc_final: 0.7788 (mt) REVERT: E 220 GLN cc_start: 0.7745 (mp10) cc_final: 0.7100 (mp10) REVERT: E 221 TYR cc_start: 0.7772 (p90) cc_final: 0.7360 (p90) REVERT: E 230 LYS cc_start: 0.8736 (ptmt) cc_final: 0.7630 (ptmt) REVERT: E 234 ASP cc_start: 0.8064 (t0) cc_final: 0.7276 (t0) REVERT: E 238 LEU cc_start: 0.7868 (mt) cc_final: 0.7252 (mt) REVERT: E 239 GLU cc_start: 0.7931 (tp30) cc_final: 0.7383 (tp30) REVERT: E 245 TYR cc_start: 0.6662 (t80) cc_final: 0.6013 (t80) REVERT: E 248 ASN cc_start: 0.8180 (m110) cc_final: 0.7801 (m110) REVERT: E 249 THR cc_start: 0.8224 (m) cc_final: 0.7890 (p) REVERT: E 250 LEU cc_start: 0.8704 (mt) cc_final: 0.8353 (mt) REVERT: E 261 TYR cc_start: 0.8109 (t80) cc_final: 0.7601 (t80) REVERT: E 267 PHE cc_start: 0.8644 (m-80) cc_final: 0.8426 (m-80) REVERT: E 271 GLU cc_start: 0.8936 (mt-10) cc_final: 0.8596 (mt-10) REVERT: E 274 GLU cc_start: 0.8288 (tm-30) cc_final: 0.7997 (tm-30) REVERT: E 275 GLN cc_start: 0.8646 (tm-30) cc_final: 0.8073 (tm-30) REVERT: E 299 LYS cc_start: 0.8826 (mttm) cc_final: 0.8382 (mttm) REVERT: E 308 CYS cc_start: 0.8827 (m) cc_final: 0.8441 (m) REVERT: E 309 LYS cc_start: 0.8998 (ttmm) cc_final: 0.8544 (ttmm) REVERT: E 315 ILE cc_start: 0.9018 (mm) cc_final: 0.8703 (tp) REVERT: E 318 LEU cc_start: 0.8472 (tp) cc_final: 0.8267 (tp) REVERT: E 321 GLN cc_start: 0.8789 (mm-40) cc_final: 0.8125 (mm-40) REVERT: E 323 ILE cc_start: 0.8863 (mt) cc_final: 0.8353 (mt) REVERT: E 324 LYS cc_start: 0.9267 (mtmt) cc_final: 0.8594 (mtmm) REVERT: E 326 LYS cc_start: 0.8744 (mttt) cc_final: 0.8507 (mttt) REVERT: E 327 LEU cc_start: 0.8829 (tp) cc_final: 0.8569 (tp) REVERT: E 328 PHE cc_start: 0.8553 (m-80) cc_final: 0.7798 (m-80) REVERT: F 49 LEU cc_start: 0.8475 (tp) cc_final: 0.8253 (pp) REVERT: F 69 ILE cc_start: 0.8891 (tp) cc_final: 0.8596 (mp) REVERT: F 81 ILE cc_start: 0.8362 (mm) cc_final: 0.8031 (mm) REVERT: F 82 GLU cc_start: 0.7181 (pm20) cc_final: 0.5891 (pp20) REVERT: F 84 MET cc_start: 0.7748 (mpp) cc_final: 0.5783 (mpp) REVERT: F 101 ASP cc_start: 0.8573 (t0) cc_final: 0.8099 (t0) REVERT: F 103 GLU cc_start: 0.8682 (pm20) cc_final: 0.8426 (pm20) REVERT: F 104 TYR cc_start: 0.8650 (t80) cc_final: 0.8431 (t80) REVERT: F 106 TYR cc_start: 0.8748 (m-10) cc_final: 0.8502 (m-80) REVERT: F 108 LYS cc_start: 0.9092 (mmpt) cc_final: 0.8378 (mmtt) REVERT: F 109 GLU cc_start: 0.9067 (tt0) cc_final: 0.8444 (tp30) REVERT: F 113 LYS cc_start: 0.8543 (mmpt) cc_final: 0.8235 (tppt) REVERT: F 116 PHE cc_start: 0.8255 (m-80) cc_final: 0.7897 (m-80) REVERT: F 122 LEU cc_start: 0.8016 (mt) cc_final: 0.7662 (mt) REVERT: F 125 TYR cc_start: 0.7893 (p90) cc_final: 0.7327 (p90) REVERT: F 139 HIS cc_start: 0.8671 (t-90) cc_final: 0.8215 (t-90) REVERT: F 151 PHE cc_start: 0.7973 (t80) cc_final: 0.7061 (t80) REVERT: F 153 LYS cc_start: 0.6489 (tttp) cc_final: 0.6114 (tppt) REVERT: F 193 GLU cc_start: 0.7041 (mp0) cc_final: 0.6737 (mp0) REVERT: F 196 GLU cc_start: 0.8225 (mp0) cc_final: 0.7269 (mp0) REVERT: F 202 HIS cc_start: 0.9178 (t-90) cc_final: 0.8852 (t-90) REVERT: F 219 GLU cc_start: 0.8447 (tp30) cc_final: 0.8154 (tp30) REVERT: F 229 LYS cc_start: 0.8416 (mtpp) cc_final: 0.7861 (mtpp) REVERT: F 230 MET cc_start: 0.8723 (mmm) cc_final: 0.8444 (mmm) REVERT: F 232 HIS cc_start: 0.8849 (t70) cc_final: 0.7876 (t70) REVERT: F 236 LYS cc_start: 0.8860 (mmpt) cc_final: 0.8058 (mmpt) REVERT: F 239 LEU cc_start: 0.9128 (tp) cc_final: 0.8489 (tp) REVERT: F 240 GLU cc_start: 0.8675 (mm-30) cc_final: 0.8004 (mm-30) REVERT: F 243 LYS cc_start: 0.8938 (mtpt) cc_final: 0.8446 (mtpt) REVERT: F 274 LYS cc_start: 0.7719 (ptmt) cc_final: 0.7403 (mmtm) REVERT: F 275 PHE cc_start: 0.8196 (t80) cc_final: 0.7789 (t80) REVERT: F 276 LYS cc_start: 0.8603 (mttp) cc_final: 0.8148 (mttt) REVERT: F 278 ASP cc_start: 0.8152 (m-30) cc_final: 0.7896 (m-30) REVERT: F 283 CYS cc_start: 0.9114 (m) cc_final: 0.8788 (p) REVERT: F 288 LEU cc_start: 0.8738 (tp) cc_final: 0.8277 (tp) REVERT: F 292 LEU cc_start: 0.9012 (mt) cc_final: 0.8336 (mt) REVERT: F 296 THR cc_start: 0.8586 (m) cc_final: 0.8355 (p) REVERT: F 303 ASN cc_start: 0.8652 (t0) cc_final: 0.8392 (t0) REVERT: F 307 ASN cc_start: 0.8403 (m-40) cc_final: 0.7849 (m110) REVERT: G 51 ASN cc_start: 0.9133 (m-40) cc_final: 0.8784 (p0) REVERT: G 65 GLN cc_start: 0.8855 (mt0) cc_final: 0.8314 (mt0) REVERT: G 68 ASN cc_start: 0.8693 (m110) cc_final: 0.8415 (m-40) REVERT: G 92 GLN cc_start: 0.9313 (mt0) cc_final: 0.9055 (mt0) REVERT: G 93 GLN cc_start: 0.9269 (pt0) cc_final: 0.8825 (pp30) REVERT: G 94 ASN cc_start: 0.9005 (m-40) cc_final: 0.8221 (m-40) REVERT: G 96 LEU cc_start: 0.9136 (tp) cc_final: 0.8909 (tp) REVERT: G 97 LYS cc_start: 0.8930 (mmtp) cc_final: 0.8448 (mmmt) REVERT: G 98 HIS cc_start: 0.8822 (m-70) cc_final: 0.8202 (m-70) REVERT: G 107 ARG cc_start: 0.8088 (ptp-170) cc_final: 0.7805 (ptp-170) REVERT: G 108 MET cc_start: 0.7314 (ttm) cc_final: 0.6777 (ttm) REVERT: G 111 ILE cc_start: 0.8414 (mt) cc_final: 0.8012 (tp) REVERT: G 115 VAL cc_start: 0.8306 (m) cc_final: 0.7905 (m) REVERT: G 118 LYS cc_start: 0.9181 (ttpp) cc_final: 0.8966 (ttpp) REVERT: G 122 MET cc_start: 0.7695 (ttm) cc_final: 0.7164 (ttm) REVERT: G 126 ARG cc_start: 0.7768 (tpm170) cc_final: 0.7290 (tpm170) REVERT: G 128 LEU cc_start: 0.8863 (tp) cc_final: 0.8374 (tp) REVERT: G 129 GLU cc_start: 0.8518 (mm-30) cc_final: 0.7390 (mm-30) REVERT: G 131 LEU cc_start: 0.9384 (tp) cc_final: 0.9178 (tp) REVERT: G 134 GLU cc_start: 0.8920 (tt0) cc_final: 0.8696 (tt0) REVERT: G 141 ILE cc_start: 0.8795 (pt) cc_final: 0.8558 (mm) REVERT: G 142 GLN cc_start: 0.8385 (mp10) cc_final: 0.7592 (mp10) REVERT: G 155 ASP cc_start: 0.8702 (p0) cc_final: 0.8498 (p0) REVERT: G 156 PHE cc_start: 0.8485 (t80) cc_final: 0.7666 (t80) REVERT: G 158 ILE cc_start: 0.8501 (mm) cc_final: 0.8213 (mm) REVERT: G 166 ASP cc_start: 0.8488 (m-30) cc_final: 0.8285 (m-30) REVERT: G 176 GLU cc_start: 0.8393 (tt0) cc_final: 0.7961 (tt0) REVERT: G 186 LEU cc_start: 0.8601 (tp) cc_final: 0.8309 (tp) REVERT: G 189 GLU cc_start: 0.9128 (mt-10) cc_final: 0.8830 (mt-10) REVERT: G 194 ARG cc_start: 0.8715 (mtp85) cc_final: 0.8349 (mtp-110) REVERT: G 196 ASN cc_start: 0.9029 (m110) cc_final: 0.8698 (m110) REVERT: G 198 TYR cc_start: 0.8196 (t80) cc_final: 0.7596 (t80) REVERT: G 199 LYS cc_start: 0.8936 (tttp) cc_final: 0.8542 (pttt) REVERT: G 205 THR cc_start: 0.8704 (p) cc_final: 0.8457 (p) REVERT: G 206 GLN cc_start: 0.9118 (tp-100) cc_final: 0.8766 (tp-100) REVERT: G 212 GLU cc_start: 0.8809 (tt0) cc_final: 0.8279 (tt0) REVERT: G 215 ASN cc_start: 0.9026 (m110) cc_final: 0.8733 (p0) REVERT: G 218 LYS cc_start: 0.9441 (tptp) cc_final: 0.9084 (tptp) REVERT: H 14 LYS cc_start: 0.8700 (ttmt) cc_final: 0.8325 (ttmt) REVERT: H 22 ASN cc_start: 0.8729 (m-40) cc_final: 0.8445 (m-40) REVERT: H 23 GLN cc_start: 0.8974 (mt0) cc_final: 0.8469 (mt0) REVERT: H 39 GLN cc_start: 0.9269 (mp10) cc_final: 0.8924 (mp10) REVERT: H 57 TRP cc_start: 0.8697 (t-100) cc_final: 0.8178 (t-100) REVERT: H 107 GLU cc_start: 0.8969 (mt-10) cc_final: 0.8761 (mt-10) REVERT: H 110 ARG cc_start: 0.8606 (ttm170) cc_final: 0.8380 (mtt180) REVERT: H 154 GLN cc_start: 0.7912 (mt0) cc_final: 0.7430 (mt0) REVERT: H 196 GLN cc_start: 0.8422 (mp10) cc_final: 0.8098 (mp10) REVERT: H 200 LEU cc_start: 0.8714 (mt) cc_final: 0.8495 (mt) REVERT: I 92 LEU cc_start: 0.8986 (mt) cc_final: 0.8518 (pp) REVERT: I 127 ARG cc_start: 0.9321 (tpt90) cc_final: 0.8983 (tpt90) REVERT: I 128 PHE cc_start: 0.8549 (t80) cc_final: 0.8237 (t80) REVERT: I 200 LEU cc_start: 0.8454 (tp) cc_final: 0.8158 (tp) REVERT: I 272 GLN cc_start: 0.8329 (mt0) cc_final: 0.8017 (mt0) REVERT: I 274 ARG cc_start: 0.8120 (mtm180) cc_final: 0.6792 (mtm180) REVERT: I 294 VAL cc_start: 0.9027 (p) cc_final: 0.8753 (m) REVERT: I 322 MET cc_start: 0.8217 (ttm) cc_final: 0.7868 (ttm) REVERT: I 376 LYS cc_start: 0.9103 (pttp) cc_final: 0.8876 (pttp) REVERT: I 386 ASN cc_start: 0.8922 (t0) cc_final: 0.8488 (t0) REVERT: I 391 PHE cc_start: 0.8871 (m-80) cc_final: 0.8405 (m-80) REVERT: I 422 LEU cc_start: 0.8722 (tp) cc_final: 0.8381 (tp) REVERT: I 425 TYR cc_start: 0.8128 (t80) cc_final: 0.7778 (t80) REVERT: I 442 LEU cc_start: 0.8972 (tp) cc_final: 0.8731 (pp) REVERT: I 443 GLU cc_start: 0.7680 (tm-30) cc_final: 0.6798 (tm-30) REVERT: I 444 ASP cc_start: 0.7942 (m-30) cc_final: 0.6898 (m-30) REVERT: I 447 ASN cc_start: 0.8492 (m-40) cc_final: 0.7661 (m110) REVERT: I 450 MET cc_start: 0.8501 (tmm) cc_final: 0.8143 (tmm) REVERT: I 453 PHE cc_start: 0.8333 (t80) cc_final: 0.8088 (t80) REVERT: I 468 LYS cc_start: 0.9082 (tmtt) cc_final: 0.8503 (tmtt) REVERT: I 469 MET cc_start: 0.7771 (mmt) cc_final: 0.7518 (mmt) REVERT: I 488 MET cc_start: 0.8036 (ttm) cc_final: 0.7444 (ttm) REVERT: I 493 LYS cc_start: 0.8995 (ttmt) cc_final: 0.8672 (ttmt) REVERT: I 507 MET cc_start: 0.7769 (mpp) cc_final: 0.7022 (mmp) REVERT: I 510 ASP cc_start: 0.8485 (m-30) cc_final: 0.8048 (m-30) REVERT: I 522 LYS cc_start: 0.8867 (tppp) cc_final: 0.8351 (tppp) REVERT: I 561 ARG cc_start: 0.8443 (ptt90) cc_final: 0.7753 (ppt170) REVERT: I 564 GLN cc_start: 0.8617 (pp30) cc_final: 0.7695 (pp30) REVERT: I 565 ARG cc_start: 0.8388 (ptp-110) cc_final: 0.7726 (ptp-110) REVERT: I 605 THR cc_start: 0.8104 (m) cc_final: 0.7458 (m) REVERT: I 608 MET cc_start: 0.8470 (mtm) cc_final: 0.8157 (mtt) REVERT: I 672 TYR cc_start: 0.8142 (t80) cc_final: 0.7865 (t80) REVERT: L 30 MET cc_start: 0.8888 (tpt) cc_final: 0.8625 (tpt) REVERT: L 65 HIS cc_start: 0.7836 (m90) cc_final: 0.7493 (m90) REVERT: L 108 ASN cc_start: 0.9115 (m-40) cc_final: 0.8555 (p0) REVERT: M 120 VAL cc_start: 0.8282 (p) cc_final: 0.8047 (m) REVERT: M 127 TRP cc_start: 0.8892 (m-10) cc_final: 0.8415 (m-10) REVERT: M 137 TRP cc_start: 0.7777 (m100) cc_final: 0.6979 (m100) REVERT: M 146 ASN cc_start: 0.8238 (m-40) cc_final: 0.7675 (m-40) REVERT: M 169 PHE cc_start: 0.6499 (t80) cc_final: 0.6198 (t80) REVERT: M 185 HIS cc_start: 0.8117 (m-70) cc_final: 0.7853 (m-70) REVERT: M 186 MET cc_start: 0.7511 (ttm) cc_final: 0.7210 (ttm) REVERT: M 224 ASN cc_start: 0.9049 (m-40) cc_final: 0.8753 (m-40) REVERT: M 234 ARG cc_start: 0.7693 (mtm180) cc_final: 0.7211 (mtm180) REVERT: M 236 ASN cc_start: 0.8686 (t0) cc_final: 0.8100 (t0) REVERT: M 271 GLU cc_start: 0.8523 (pp20) cc_final: 0.8179 (pp20) REVERT: M 335 ASN cc_start: 0.9115 (p0) cc_final: 0.8794 (p0) REVERT: N 23 MET cc_start: 0.7609 (ttm) cc_final: 0.7312 (ttm) REVERT: N 36 HIS cc_start: 0.8499 (p90) cc_final: 0.7892 (p90) REVERT: N 42 GLU cc_start: 0.8050 (mt-10) cc_final: 0.7740 (mt-10) REVERT: B 67 TRP cc_start: 0.7819 (m100) cc_final: 0.7018 (m100) REVERT: B 72 LEU cc_start: 0.8787 (mt) cc_final: 0.8410 (tt) REVERT: B 74 GLN cc_start: 0.8541 (mt0) cc_final: 0.8165 (mt0) REVERT: B 112 ILE cc_start: 0.9370 (mt) cc_final: 0.9109 (mt) REVERT: B 113 ASN cc_start: 0.8833 (m-40) cc_final: 0.8364 (m110) REVERT: B 118 TYR cc_start: 0.7690 (t80) cc_final: 0.7368 (t80) REVERT: B 148 TRP cc_start: 0.8831 (t60) cc_final: 0.8246 (t60) REVERT: B 150 LYS cc_start: 0.9335 (mttm) cc_final: 0.9058 (mmmm) REVERT: B 152 ASN cc_start: 0.8687 (t0) cc_final: 0.8192 (t0) REVERT: B 154 LYS cc_start: 0.9129 (mmmm) cc_final: 0.8863 (mmmm) REVERT: B 157 LYS cc_start: 0.9114 (mmtp) cc_final: 0.8353 (mmtp) REVERT: B 159 TYR cc_start: 0.8282 (m-10) cc_final: 0.7996 (m-80) REVERT: B 161 GLU cc_start: 0.8412 (tm-30) cc_final: 0.8195 (tm-30) REVERT: B 162 ARG cc_start: 0.8107 (ptp-110) cc_final: 0.7728 (ptp-110) REVERT: B 163 GLU cc_start: 0.8329 (tp30) cc_final: 0.7577 (tp30) REVERT: B 176 HIS cc_start: 0.8495 (m-70) cc_final: 0.7668 (m-70) REVERT: B 179 CYS cc_start: 0.9060 (p) cc_final: 0.8731 (p) REVERT: B 189 LYS cc_start: 0.7968 (tmmt) cc_final: 0.7670 (tptp) REVERT: B 196 GLU cc_start: 0.8650 (tt0) cc_final: 0.7818 (tt0) REVERT: B 212 LYS cc_start: 0.9123 (tmtt) cc_final: 0.8860 (tmtt) REVERT: B 220 GLN cc_start: 0.8616 (pt0) cc_final: 0.8396 (pt0) REVERT: B 225 LYS cc_start: 0.8913 (mtmm) cc_final: 0.8255 (mmtm) REVERT: B 243 LYS cc_start: 0.8689 (ttmm) cc_final: 0.8468 (ttmm) REVERT: B 257 ASP cc_start: 0.8803 (m-30) cc_final: 0.8446 (m-30) REVERT: B 258 PHE cc_start: 0.8215 (m-80) cc_final: 0.7729 (m-80) REVERT: B 259 PHE cc_start: 0.8566 (t80) cc_final: 0.8322 (t80) REVERT: B 260 GLU cc_start: 0.8450 (pt0) cc_final: 0.8037 (pt0) REVERT: B 264 ASN cc_start: 0.8814 (m-40) cc_final: 0.8297 (m-40) REVERT: B 267 GLU cc_start: 0.8277 (mt-10) cc_final: 0.7857 (mt-10) REVERT: B 278 LYS cc_start: 0.8501 (tttp) cc_final: 0.8032 (tttp) REVERT: B 285 MET cc_start: 0.8525 (mtt) cc_final: 0.8291 (mtt) REVERT: B 300 LYS cc_start: 0.9267 (mmmt) cc_final: 0.8831 (mmmt) REVERT: B 303 LYS cc_start: 0.9014 (ptpt) cc_final: 0.8524 (ptpt) REVERT: B 305 ASP cc_start: 0.8455 (m-30) cc_final: 0.8195 (m-30) REVERT: B 307 GLU cc_start: 0.6999 (tm-30) cc_final: 0.6529 (tm-30) REVERT: B 308 ILE cc_start: 0.8398 (mp) cc_final: 0.7623 (mp) REVERT: B 311 MET cc_start: 0.8963 (mmp) cc_final: 0.8349 (mmp) REVERT: B 314 LEU cc_start: 0.9146 (tt) cc_final: 0.8563 (tt) REVERT: B 320 ASN cc_start: 0.8278 (t0) cc_final: 0.8067 (t0) REVERT: B 323 ILE cc_start: 0.9044 (mt) cc_final: 0.8833 (mt) REVERT: B 325 GLU cc_start: 0.8674 (tp30) cc_final: 0.7539 (tp30) REVERT: B 328 LYS cc_start: 0.9581 (mtpp) cc_final: 0.8890 (mtpp) REVERT: B 329 ILE cc_start: 0.9324 (mm) cc_final: 0.8657 (mm) REVERT: B 331 LYS cc_start: 0.9567 (pptt) cc_final: 0.9340 (pptt) REVERT: B 338 MET cc_start: 0.7213 (mtm) cc_final: 0.6516 (mtm) REVERT: B 340 ASP cc_start: 0.9210 (t70) cc_final: 0.8952 (t0) REVERT: B 342 PHE cc_start: 0.8393 (m-80) cc_final: 0.8046 (m-80) REVERT: B 345 GLU cc_start: 0.8631 (pm20) cc_final: 0.8400 (pm20) REVERT: B 348 GLU cc_start: 0.8835 (mp0) cc_final: 0.8432 (mp0) REVERT: B 352 ARG cc_start: 0.8579 (ttm170) cc_final: 0.8243 (ttm110) REVERT: B 371 ILE cc_start: 0.8804 (mt) cc_final: 0.8494 (mt) REVERT: B 377 GLU cc_start: 0.8257 (mm-30) cc_final: 0.7936 (mm-30) REVERT: B 388 LEU cc_start: 0.8906 (mm) cc_final: 0.8611 (mm) REVERT: B 391 GLN cc_start: 0.8643 (tm-30) cc_final: 0.8129 (tm-30) REVERT: B 395 ASP cc_start: 0.8566 (m-30) cc_final: 0.8082 (m-30) REVERT: B 408 LEU cc_start: 0.7527 (mt) cc_final: 0.7320 (mt) REVERT: B 410 GLU cc_start: 0.8066 (pt0) cc_final: 0.7791 (pt0) REVERT: B 414 GLN cc_start: 0.7748 (pm20) cc_final: 0.7329 (pm20) REVERT: B 425 ASP cc_start: 0.8007 (m-30) cc_final: 0.7573 (m-30) REVERT: B 426 LYS cc_start: 0.9038 (mttm) cc_final: 0.8496 (mttm) REVERT: B 427 TRP cc_start: 0.8716 (t60) cc_final: 0.8322 (t60) REVERT: B 442 LEU cc_start: 0.8329 (tt) cc_final: 0.8077 (tt) REVERT: P 45 ASN cc_start: 0.8209 (t0) cc_final: 0.7856 (t0) outliers start: 7 outliers final: 0 residues processed: 1410 average time/residue: 0.2000 time to fit residues: 435.0211 Evaluate side-chains 1346 residues out of total 3257 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1346 time to evaluate : 1.024 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 85 optimal weight: 5.9990 chunk 320 optimal weight: 0.0050 chunk 14 optimal weight: 0.5980 chunk 162 optimal weight: 1.9990 chunk 337 optimal weight: 0.0980 chunk 252 optimal weight: 0.2980 chunk 345 optimal weight: 3.9990 chunk 319 optimal weight: 2.9990 chunk 100 optimal weight: 0.8980 chunk 190 optimal weight: 0.8980 chunk 78 optimal weight: 1.9990 overall best weight: 0.3794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 361 HIS A 368 GLN C 282 HIS C 340 HIS D 122 ASN ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 204 GLN G 147 GLN H 103 GLN I 192 ASN ** M 190 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 193 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3876 r_free = 0.3876 target = 0.126687 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3419 r_free = 0.3419 target = 0.093976 restraints weight = 78539.813| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.3477 r_free = 0.3477 target = 0.097541 restraints weight = 48116.866| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3517 r_free = 0.3517 target = 0.100064 restraints weight = 33354.779| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3544 r_free = 0.3544 target = 0.101848 restraints weight = 25169.159| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.3563 r_free = 0.3563 target = 0.103129 restraints weight = 20269.565| |-----------------------------------------------------------------------------| r_work (final): 0.3536 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7476 moved from start: 0.2928 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.138 29362 Z= 0.117 Angle : 0.601 19.855 39737 Z= 0.309 Chirality : 0.040 0.448 4563 Planarity : 0.004 0.062 5073 Dihedral : 4.751 52.868 3954 Min Nonbonded Distance : 2.292 Molprobity Statistics. All-atom Clashscore : 7.04 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.21 % Favored : 95.76 % Rotamer: Outliers : 0.06 % Allowed : 2.03 % Favored : 97.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.96 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.71 (0.14), residues: 3589 helix: 1.55 (0.11), residues: 2255 sheet: -0.47 (0.34), residues: 221 loop : -1.61 (0.18), residues: 1113 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG M 154 TYR 0.036 0.001 TYR D 148 PHE 0.031 0.001 PHE I 303 TRP 0.030 0.001 TRP F 124 HIS 0.008 0.001 HIS F 54 Details of bonding type rmsd covalent geometry : bond 0.00248 (29358) covalent geometry : angle 0.59212 (39733) SS BOND : bond 0.00133 ( 2) SS BOND : angle 10.51062 ( 4) hydrogen bonds : bond 0.03826 ( 1682) hydrogen bonds : angle 4.26358 ( 4944) metal coordination : bond 0.00146 ( 2) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1404 residues out of total 3257 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1402 time to evaluate : 1.085 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 45 GLU cc_start: 0.8498 (tp30) cc_final: 0.8218 (tp30) REVERT: A 55 MET cc_start: 0.8741 (tmm) cc_final: 0.7039 (tmm) REVERT: A 56 ARG cc_start: 0.8478 (ttp-170) cc_final: 0.8250 (ptm-80) REVERT: A 57 ILE cc_start: 0.9268 (mp) cc_final: 0.9044 (mp) REVERT: A 58 GLU cc_start: 0.9113 (mp0) cc_final: 0.8694 (mp0) REVERT: A 59 ARG cc_start: 0.8394 (mmt90) cc_final: 0.7857 (mmt90) REVERT: A 61 GLN cc_start: 0.9353 (tm-30) cc_final: 0.9057 (tm-30) REVERT: A 91 TYR cc_start: 0.8891 (t80) cc_final: 0.8012 (t80) REVERT: A 95 HIS cc_start: 0.8971 (t-90) cc_final: 0.8576 (t-90) REVERT: A 96 ARG cc_start: 0.9376 (ppt170) cc_final: 0.8919 (ttp80) REVERT: A 97 LYS cc_start: 0.9363 (tttt) cc_final: 0.9032 (tttt) REVERT: A 100 GLU cc_start: 0.9129 (pt0) cc_final: 0.8827 (mt-10) REVERT: A 136 LYS cc_start: 0.9317 (mmtt) cc_final: 0.8996 (mmtt) REVERT: A 137 LYS cc_start: 0.9397 (tmtt) cc_final: 0.8878 (ptmm) REVERT: A 141 LYS cc_start: 0.9247 (ptpp) cc_final: 0.8874 (pttm) REVERT: A 143 GLU cc_start: 0.9039 (mt-10) cc_final: 0.8599 (mm-30) REVERT: A 144 LYS cc_start: 0.9436 (pttp) cc_final: 0.9132 (pttm) REVERT: A 145 LEU cc_start: 0.9202 (mt) cc_final: 0.8769 (pp) REVERT: A 149 LEU cc_start: 0.8982 (tt) cc_final: 0.8181 (tt) REVERT: A 150 LYS cc_start: 0.8415 (mppt) cc_final: 0.7733 (mppt) REVERT: A 153 LYS cc_start: 0.9230 (pttp) cc_final: 0.8830 (pttp) REVERT: A 162 ARG cc_start: 0.8085 (ptp-170) cc_final: 0.7537 (ptm160) REVERT: A 202 CYS cc_start: 0.8772 (m) cc_final: 0.8447 (m) REVERT: A 204 ASN cc_start: 0.8753 (m110) cc_final: 0.8405 (m110) REVERT: A 209 SER cc_start: 0.9056 (m) cc_final: 0.8553 (p) REVERT: A 218 VAL cc_start: 0.9216 (t) cc_final: 0.8949 (t) REVERT: A 221 TYR cc_start: 0.8679 (m-10) cc_final: 0.8154 (m-80) REVERT: A 224 LYS cc_start: 0.9020 (mtmm) cc_final: 0.8783 (mttt) REVERT: A 265 GLN cc_start: 0.7278 (tp-100) cc_final: 0.6660 (tp-100) REVERT: A 288 ASN cc_start: 0.8514 (m110) cc_final: 0.8194 (m110) REVERT: A 305 GLU cc_start: 0.8755 (mt-10) cc_final: 0.8443 (mt-10) REVERT: A 309 ASN cc_start: 0.7959 (m-40) cc_final: 0.7541 (m-40) REVERT: A 311 ILE cc_start: 0.9251 (mm) cc_final: 0.8982 (pt) REVERT: A 325 GLN cc_start: 0.8696 (mp10) cc_final: 0.8373 (mp10) REVERT: A 328 ASP cc_start: 0.8859 (m-30) cc_final: 0.8326 (t70) REVERT: A 343 LYS cc_start: 0.9043 (ptpp) cc_final: 0.8804 (ptpp) REVERT: A 344 MET cc_start: 0.8549 (mtp) cc_final: 0.8096 (mtp) REVERT: A 353 LEU cc_start: 0.8356 (mt) cc_final: 0.7757 (pp) REVERT: A 363 ARG cc_start: 0.8642 (ttm-80) cc_final: 0.8000 (ttm-80) REVERT: A 367 THR cc_start: 0.7754 (p) cc_final: 0.7443 (p) REVERT: A 371 ASN cc_start: 0.7691 (m-40) cc_final: 0.7416 (m110) REVERT: A 386 MET cc_start: 0.8154 (mmp) cc_final: 0.7655 (mmp) REVERT: A 393 PHE cc_start: 0.8814 (m-80) cc_final: 0.8003 (m-80) REVERT: A 401 GLU cc_start: 0.8393 (pt0) cc_final: 0.7851 (pp20) REVERT: A 422 LYS cc_start: 0.8369 (mmpt) cc_final: 0.7596 (mmpt) REVERT: A 424 LEU cc_start: 0.7348 (tp) cc_final: 0.6948 (pt) REVERT: A 437 GLU cc_start: 0.8412 (mt-10) cc_final: 0.7983 (mt-10) REVERT: A 438 LYS cc_start: 0.8988 (mmmm) cc_final: 0.8656 (mtpp) REVERT: A 442 MET cc_start: 0.8299 (tmm) cc_final: 0.7949 (tmm) REVERT: A 444 LYS cc_start: 0.8583 (tttm) cc_final: 0.7890 (tttm) REVERT: A 447 GLN cc_start: 0.8545 (mt0) cc_final: 0.7827 (mt0) REVERT: A 448 ARG cc_start: 0.8733 (ttm-80) cc_final: 0.8001 (ttm-80) REVERT: A 449 ARG cc_start: 0.8445 (mmm-85) cc_final: 0.8118 (mtp-110) REVERT: A 456 ARG cc_start: 0.8858 (ttt90) cc_final: 0.8039 (tpp80) REVERT: A 467 LYS cc_start: 0.8420 (tptt) cc_final: 0.7964 (tptt) REVERT: C 15 LEU cc_start: 0.8806 (mt) cc_final: 0.8486 (tt) REVERT: C 21 MET cc_start: 0.7979 (ttm) cc_final: 0.7581 (ttm) REVERT: C 74 PHE cc_start: 0.8449 (t80) cc_final: 0.8202 (t80) REVERT: C 80 GLN cc_start: 0.8971 (mt0) cc_final: 0.8603 (mt0) REVERT: C 82 GLN cc_start: 0.8352 (tm-30) cc_final: 0.7899 (tm-30) REVERT: C 91 GLU cc_start: 0.8322 (pp20) cc_final: 0.7880 (pm20) REVERT: C 94 ARG cc_start: 0.8331 (mmt180) cc_final: 0.8104 (mmt180) REVERT: C 100 PHE cc_start: 0.8372 (t80) cc_final: 0.7898 (t80) REVERT: C 106 GLN cc_start: 0.8549 (mm-40) cc_final: 0.8292 (mm-40) REVERT: C 115 LYS cc_start: 0.9086 (mttm) cc_final: 0.8813 (mmtm) REVERT: C 118 LEU cc_start: 0.8631 (tt) cc_final: 0.8396 (tt) REVERT: C 126 GLN cc_start: 0.8757 (mt0) cc_final: 0.8257 (mt0) REVERT: C 128 ILE cc_start: 0.8552 (mt) cc_final: 0.8336 (mt) REVERT: C 131 MET cc_start: 0.7952 (tmm) cc_final: 0.7173 (tmm) REVERT: C 133 MET cc_start: 0.8408 (mmp) cc_final: 0.7696 (mmp) REVERT: C 155 PHE cc_start: 0.8194 (m-10) cc_final: 0.7779 (m-10) REVERT: C 156 LYS cc_start: 0.8899 (tptt) cc_final: 0.8688 (tptp) REVERT: C 164 VAL cc_start: 0.7908 (m) cc_final: 0.7562 (m) REVERT: C 165 ASP cc_start: 0.8133 (m-30) cc_final: 0.7573 (m-30) REVERT: C 181 PHE cc_start: 0.8650 (t80) cc_final: 0.7556 (t80) REVERT: C 185 TYR cc_start: 0.8539 (m-80) cc_final: 0.7412 (m-80) REVERT: C 190 MET cc_start: 0.8050 (mtp) cc_final: 0.7702 (mtp) REVERT: C 206 GLU cc_start: 0.8253 (tt0) cc_final: 0.7963 (tt0) REVERT: C 227 TYR cc_start: 0.8690 (t80) cc_final: 0.8090 (t80) REVERT: C 232 LEU cc_start: 0.8855 (mt) cc_final: 0.8553 (mt) REVERT: C 239 GLN cc_start: 0.8887 (tp-100) cc_final: 0.8389 (tp-100) REVERT: C 240 GLN cc_start: 0.8732 (tp40) cc_final: 0.8356 (tp40) REVERT: C 243 LYS cc_start: 0.8788 (tttp) cc_final: 0.8459 (tttp) REVERT: C 244 TYR cc_start: 0.8645 (p90) cc_final: 0.7804 (p90) REVERT: C 247 GLN cc_start: 0.8046 (pm20) cc_final: 0.7417 (pm20) REVERT: C 251 ARG cc_start: 0.8445 (mtp-110) cc_final: 0.7134 (mtp-110) REVERT: C 252 PHE cc_start: 0.8715 (m-10) cc_final: 0.7661 (m-10) REVERT: C 254 LYS cc_start: 0.8507 (mtpp) cc_final: 0.7623 (mmmm) REVERT: C 258 ASN cc_start: 0.8117 (p0) cc_final: 0.7851 (p0) REVERT: C 261 HIS cc_start: 0.7172 (m-70) cc_final: 0.6078 (m-70) REVERT: C 274 GLU cc_start: 0.8459 (mm-30) cc_final: 0.8137 (mm-30) REVERT: C 276 ARG cc_start: 0.8778 (ttm-80) cc_final: 0.8350 (ttm-80) REVERT: C 282 HIS cc_start: 0.8230 (m90) cc_final: 0.7935 (m90) REVERT: C 292 MET cc_start: 0.7055 (tpt) cc_final: 0.6801 (tpt) REVERT: C 294 LEU cc_start: 0.8604 (mp) cc_final: 0.8188 (mt) REVERT: C 297 GLN cc_start: 0.8707 (mt0) cc_final: 0.8441 (mt0) REVERT: C 305 LYS cc_start: 0.9279 (tttt) cc_final: 0.8836 (tttt) REVERT: C 308 GLN cc_start: 0.8948 (tp-100) cc_final: 0.8346 (tp-100) REVERT: C 310 LEU cc_start: 0.9013 (mt) cc_final: 0.8769 (mt) REVERT: C 312 LYS cc_start: 0.8783 (tppp) cc_final: 0.8176 (tppp) REVERT: C 320 GLN cc_start: 0.8773 (tp40) cc_final: 0.8508 (tp40) REVERT: C 333 GLU cc_start: 0.8446 (mp0) cc_final: 0.8056 (mp0) REVERT: C 340 HIS cc_start: 0.8471 (m90) cc_final: 0.8125 (m-70) REVERT: C 341 MET cc_start: 0.7620 (mmm) cc_final: 0.6927 (mmm) REVERT: C 346 GLU cc_start: 0.7904 (mt-10) cc_final: 0.6639 (mt-10) REVERT: C 361 HIS cc_start: 0.7026 (m-70) cc_final: 0.6660 (m90) REVERT: C 365 GLU cc_start: 0.8328 (tp30) cc_final: 0.7602 (tp30) REVERT: C 367 TYR cc_start: 0.8301 (m-80) cc_final: 0.7883 (m-80) REVERT: C 378 GLN cc_start: 0.8044 (mm-40) cc_final: 0.7465 (mm-40) REVERT: C 379 GLU cc_start: 0.8394 (mm-30) cc_final: 0.8014 (mm-30) REVERT: C 380 MET cc_start: 0.8302 (ttp) cc_final: 0.7707 (ptm) REVERT: C 384 ILE cc_start: 0.8134 (mt) cc_final: 0.7903 (mt) REVERT: C 388 GLU cc_start: 0.8217 (mm-30) cc_final: 0.7816 (mm-30) REVERT: C 397 ILE cc_start: 0.8558 (mt) cc_final: 0.8328 (mt) REVERT: C 402 GLN cc_start: 0.8920 (tp-100) cc_final: 0.8563 (mm-40) REVERT: C 404 VAL cc_start: 0.8997 (t) cc_final: 0.8701 (t) REVERT: C 406 LYS cc_start: 0.9246 (mmmm) cc_final: 0.8878 (mmtm) REVERT: D 165 GLU cc_start: 0.8672 (pp20) cc_final: 0.8425 (pp20) REVERT: D 185 ILE cc_start: 0.9054 (mm) cc_final: 0.8759 (mt) REVERT: D 188 LYS cc_start: 0.9222 (mttt) cc_final: 0.8854 (mttt) REVERT: D 197 TYR cc_start: 0.7270 (t80) cc_final: 0.6870 (t80) REVERT: D 210 GLU cc_start: 0.8520 (mt-10) cc_final: 0.8091 (mt-10) REVERT: D 228 HIS cc_start: 0.8833 (m170) cc_final: 0.8100 (m170) REVERT: D 231 HIS cc_start: 0.9076 (m-70) cc_final: 0.8624 (m-70) REVERT: D 242 ARG cc_start: 0.8849 (ttt180) cc_final: 0.8432 (ttt180) REVERT: D 250 PHE cc_start: 0.8437 (t80) cc_final: 0.8061 (t80) REVERT: D 253 GLU cc_start: 0.8548 (pp20) cc_final: 0.8212 (pm20) REVERT: D 261 TYR cc_start: 0.7881 (t80) cc_final: 0.7458 (t80) REVERT: D 264 LEU cc_start: 0.9125 (tp) cc_final: 0.8807 (tp) REVERT: D 274 ARG cc_start: 0.7142 (mtm-85) cc_final: 0.6217 (mtm-85) REVERT: D 277 GLN cc_start: 0.8522 (pt0) cc_final: 0.7958 (pt0) REVERT: D 280 GLU cc_start: 0.8510 (tt0) cc_final: 0.8217 (mt-10) REVERT: D 281 PHE cc_start: 0.8866 (t80) cc_final: 0.8323 (t80) REVERT: D 286 MET cc_start: 0.8379 (mtm) cc_final: 0.7817 (mmp) REVERT: D 302 ARG cc_start: 0.8963 (mmm-85) cc_final: 0.8644 (mmp80) REVERT: D 306 GLU cc_start: 0.8678 (mt-10) cc_final: 0.8238 (mm-30) REVERT: D 314 LYS cc_start: 0.9104 (mttp) cc_final: 0.8734 (mtpp) REVERT: D 316 TYR cc_start: 0.8197 (m-10) cc_final: 0.7667 (m-10) REVERT: D 329 GLU cc_start: 0.7782 (mp0) cc_final: 0.7332 (mp0) REVERT: D 334 LYS cc_start: 0.8773 (tttp) cc_final: 0.8562 (tttp) REVERT: D 345 GLU cc_start: 0.8118 (pt0) cc_final: 0.6596 (pt0) REVERT: D 347 ARG cc_start: 0.8004 (ptp-110) cc_final: 0.7190 (mtm-85) REVERT: D 353 ASP cc_start: 0.6720 (t0) cc_final: 0.6474 (t0) REVERT: D 370 TRP cc_start: 0.8706 (t60) cc_final: 0.8482 (t60) REVERT: D 377 LEU cc_start: 0.9141 (tp) cc_final: 0.8853 (tp) REVERT: D 380 GLN cc_start: 0.8889 (mt0) cc_final: 0.8685 (mt0) REVERT: D 383 ASN cc_start: 0.7760 (m-40) cc_final: 0.7287 (m-40) REVERT: D 386 GLU cc_start: 0.8537 (tm-30) cc_final: 0.7689 (tm-30) REVERT: D 390 GLN cc_start: 0.8337 (mm110) cc_final: 0.7545 (mm-40) REVERT: E 26 ASP cc_start: 0.8643 (p0) cc_final: 0.6853 (t0) REVERT: E 29 TYR cc_start: 0.8107 (m-80) cc_final: 0.7547 (m-80) REVERT: E 30 LYS cc_start: 0.8384 (mmmt) cc_final: 0.7780 (mmmt) REVERT: E 35 GLN cc_start: 0.9170 (tp-100) cc_final: 0.8957 (tp-100) REVERT: E 36 GLN cc_start: 0.9072 (mm-40) cc_final: 0.8831 (mt0) REVERT: E 52 PHE cc_start: 0.7922 (m-80) cc_final: 0.6948 (m-80) REVERT: E 62 LEU cc_start: 0.8735 (tp) cc_final: 0.8442 (tp) REVERT: E 64 LYS cc_start: 0.8304 (mtmt) cc_final: 0.7866 (mtmt) REVERT: E 76 GLU cc_start: 0.7354 (mp0) cc_final: 0.7040 (mp0) REVERT: E 81 MET cc_start: 0.7965 (mtm) cc_final: 0.7625 (mtm) REVERT: E 82 LEU cc_start: 0.8196 (mt) cc_final: 0.7893 (mt) REVERT: E 93 MET cc_start: 0.8492 (mmm) cc_final: 0.6699 (tmm) REVERT: E 115 GLU cc_start: 0.8497 (tp30) cc_final: 0.8025 (tp30) REVERT: E 122 GLU cc_start: 0.8258 (tm-30) cc_final: 0.7733 (tm-30) REVERT: E 134 ILE cc_start: 0.8071 (tt) cc_final: 0.7680 (mt) REVERT: E 204 GLN cc_start: 0.8168 (tp-100) cc_final: 0.7935 (tp40) REVERT: E 220 GLN cc_start: 0.7767 (mp10) cc_final: 0.7102 (mp10) REVERT: E 221 TYR cc_start: 0.7758 (p90) cc_final: 0.7335 (p90) REVERT: E 222 TYR cc_start: 0.7145 (p90) cc_final: 0.6746 (p90) REVERT: E 224 LEU cc_start: 0.8651 (mm) cc_final: 0.8266 (tp) REVERT: E 230 LYS cc_start: 0.8734 (ptmt) cc_final: 0.7587 (ptmt) REVERT: E 234 ASP cc_start: 0.8028 (t0) cc_final: 0.7223 (t0) REVERT: E 238 LEU cc_start: 0.7880 (mt) cc_final: 0.7258 (mt) REVERT: E 239 GLU cc_start: 0.7915 (tp30) cc_final: 0.7364 (tp30) REVERT: E 245 TYR cc_start: 0.6676 (t80) cc_final: 0.5941 (t80) REVERT: E 248 ASN cc_start: 0.8297 (m110) cc_final: 0.7834 (m110) REVERT: E 249 THR cc_start: 0.8212 (m) cc_final: 0.7982 (p) REVERT: E 250 LEU cc_start: 0.8681 (mt) cc_final: 0.8365 (mt) REVERT: E 252 SER cc_start: 0.8196 (p) cc_final: 0.7671 (p) REVERT: E 261 TYR cc_start: 0.7973 (t80) cc_final: 0.7706 (t80) REVERT: E 268 ASP cc_start: 0.8402 (t70) cc_final: 0.8145 (t70) REVERT: E 272 LYS cc_start: 0.8824 (mttp) cc_final: 0.8049 (mmtp) REVERT: E 274 GLU cc_start: 0.8266 (tm-30) cc_final: 0.7949 (tm-30) REVERT: E 275 GLN cc_start: 0.8576 (tm-30) cc_final: 0.8050 (tm-30) REVERT: E 299 LYS cc_start: 0.8852 (mttm) cc_final: 0.8404 (mttm) REVERT: E 308 CYS cc_start: 0.8751 (m) cc_final: 0.8467 (m) REVERT: E 309 LYS cc_start: 0.8958 (ttmm) cc_final: 0.8538 (ttmm) REVERT: E 315 ILE cc_start: 0.9010 (mm) cc_final: 0.8764 (tp) REVERT: E 321 GLN cc_start: 0.8801 (mm-40) cc_final: 0.8123 (mm-40) REVERT: E 323 ILE cc_start: 0.8871 (mt) cc_final: 0.8303 (mt) REVERT: E 324 LYS cc_start: 0.9254 (mtmt) cc_final: 0.8568 (mtmm) REVERT: E 326 LYS cc_start: 0.8731 (mttt) cc_final: 0.8508 (mttt) REVERT: F 49 LEU cc_start: 0.8487 (tp) cc_final: 0.8267 (pp) REVERT: F 81 ILE cc_start: 0.8262 (mm) cc_final: 0.7941 (mm) REVERT: F 82 GLU cc_start: 0.7267 (pm20) cc_final: 0.5839 (pp20) REVERT: F 84 MET cc_start: 0.7570 (mpp) cc_final: 0.5715 (mpp) REVERT: F 101 ASP cc_start: 0.8534 (t0) cc_final: 0.8100 (t0) REVERT: F 103 GLU cc_start: 0.8630 (pm20) cc_final: 0.8364 (pm20) REVERT: F 106 TYR cc_start: 0.8764 (m-10) cc_final: 0.8484 (m-80) REVERT: F 108 LYS cc_start: 0.9087 (mmpt) cc_final: 0.8511 (mmtt) REVERT: F 109 GLU cc_start: 0.9037 (tt0) cc_final: 0.8450 (tp30) REVERT: F 113 LYS cc_start: 0.8524 (mmpt) cc_final: 0.8221 (tppt) REVERT: F 116 PHE cc_start: 0.8205 (m-80) cc_final: 0.7883 (m-80) REVERT: F 122 LEU cc_start: 0.8065 (mt) cc_final: 0.7660 (mt) REVERT: F 125 TYR cc_start: 0.7864 (p90) cc_final: 0.7402 (p90) REVERT: F 139 HIS cc_start: 0.8689 (t-90) cc_final: 0.8174 (t-90) REVERT: F 151 PHE cc_start: 0.8114 (t80) cc_final: 0.7134 (t80) REVERT: F 193 GLU cc_start: 0.7013 (mp0) cc_final: 0.6561 (mp0) REVERT: F 196 GLU cc_start: 0.8214 (mp0) cc_final: 0.7204 (mp0) REVERT: F 202 HIS cc_start: 0.9175 (t-90) cc_final: 0.8809 (t-90) REVERT: F 219 GLU cc_start: 0.8468 (tp30) cc_final: 0.8089 (tp30) REVERT: F 229 LYS cc_start: 0.8380 (mtpp) cc_final: 0.7829 (mtpp) REVERT: F 230 MET cc_start: 0.8611 (mmm) cc_final: 0.8323 (mmm) REVERT: F 232 HIS cc_start: 0.8864 (t70) cc_final: 0.7741 (t70) REVERT: F 236 LYS cc_start: 0.8799 (mmpt) cc_final: 0.7972 (mmpt) REVERT: F 239 LEU cc_start: 0.9094 (tp) cc_final: 0.8578 (tp) REVERT: F 240 GLU cc_start: 0.8662 (mm-30) cc_final: 0.8099 (mm-30) REVERT: F 243 LYS cc_start: 0.8949 (mtpt) cc_final: 0.8420 (mtpt) REVERT: F 252 PHE cc_start: 0.7685 (p90) cc_final: 0.7461 (p90) REVERT: F 258 ARG cc_start: 0.8826 (mtp180) cc_final: 0.8549 (mtp180) REVERT: F 274 LYS cc_start: 0.7672 (ptmt) cc_final: 0.7423 (mmtm) REVERT: F 275 PHE cc_start: 0.8205 (t80) cc_final: 0.7758 (t80) REVERT: F 276 LYS cc_start: 0.8594 (mttp) cc_final: 0.8142 (mttt) REVERT: F 278 ASP cc_start: 0.8141 (m-30) cc_final: 0.7852 (m-30) REVERT: F 283 CYS cc_start: 0.9082 (m) cc_final: 0.8816 (p) REVERT: F 288 LEU cc_start: 0.8784 (tp) cc_final: 0.8573 (tp) REVERT: F 302 MET cc_start: 0.8893 (ttp) cc_final: 0.8693 (ttp) REVERT: F 307 ASN cc_start: 0.8335 (m-40) cc_final: 0.7797 (m-40) REVERT: G 65 GLN cc_start: 0.8884 (mt0) cc_final: 0.8354 (mt0) REVERT: G 68 ASN cc_start: 0.8709 (m110) cc_final: 0.8426 (m-40) REVERT: G 93 GLN cc_start: 0.9248 (pt0) cc_final: 0.8744 (pp30) REVERT: G 94 ASN cc_start: 0.8998 (m-40) cc_final: 0.8156 (m-40) REVERT: G 96 LEU cc_start: 0.9139 (tp) cc_final: 0.8927 (tp) REVERT: G 97 LYS cc_start: 0.8936 (mmtp) cc_final: 0.8427 (mmmt) REVERT: G 98 HIS cc_start: 0.8820 (m-70) cc_final: 0.8207 (m-70) REVERT: G 107 ARG cc_start: 0.8165 (ptp-170) cc_final: 0.7835 (ptp-170) REVERT: G 108 MET cc_start: 0.7200 (ttm) cc_final: 0.6631 (ttm) REVERT: G 111 ILE cc_start: 0.8504 (mt) cc_final: 0.8109 (tp) REVERT: G 115 VAL cc_start: 0.8302 (m) cc_final: 0.7914 (m) REVERT: G 118 LYS cc_start: 0.9150 (ttpp) cc_final: 0.8938 (ttpp) REVERT: G 122 MET cc_start: 0.7719 (ttm) cc_final: 0.7205 (ttm) REVERT: G 126 ARG cc_start: 0.7843 (tpm170) cc_final: 0.7310 (tpm170) REVERT: G 128 LEU cc_start: 0.8952 (tp) cc_final: 0.8357 (tp) REVERT: G 129 GLU cc_start: 0.8667 (mm-30) cc_final: 0.7432 (mm-30) REVERT: G 134 GLU cc_start: 0.8899 (tt0) cc_final: 0.8658 (tt0) REVERT: G 142 GLN cc_start: 0.8385 (mp10) cc_final: 0.7622 (mp10) REVERT: G 151 LEU cc_start: 0.6925 (mm) cc_final: 0.6515 (mm) REVERT: G 155 ASP cc_start: 0.8708 (p0) cc_final: 0.8479 (p0) REVERT: G 156 PHE cc_start: 0.8465 (t80) cc_final: 0.7696 (t80) REVERT: G 158 ILE cc_start: 0.8493 (mm) cc_final: 0.8206 (mm) REVERT: G 166 ASP cc_start: 0.8486 (m-30) cc_final: 0.8187 (m-30) REVERT: G 169 ASN cc_start: 0.8463 (m110) cc_final: 0.8261 (m110) REVERT: G 176 GLU cc_start: 0.8358 (tt0) cc_final: 0.7862 (tt0) REVERT: G 186 LEU cc_start: 0.8565 (tp) cc_final: 0.8275 (tp) REVERT: G 189 GLU cc_start: 0.9096 (mt-10) cc_final: 0.8790 (mt-10) REVERT: G 194 ARG cc_start: 0.8714 (mtp85) cc_final: 0.8486 (mtp85) REVERT: G 196 ASN cc_start: 0.9033 (m110) cc_final: 0.8700 (m110) REVERT: G 198 TYR cc_start: 0.8186 (t80) cc_final: 0.7556 (t80) REVERT: G 199 LYS cc_start: 0.8929 (tttp) cc_final: 0.8501 (pttt) REVERT: G 212 GLU cc_start: 0.8748 (tt0) cc_final: 0.8357 (tt0) REVERT: G 215 ASN cc_start: 0.9020 (m110) cc_final: 0.8815 (m110) REVERT: G 218 LYS cc_start: 0.9435 (tptp) cc_final: 0.9073 (tptp) REVERT: H 14 LYS cc_start: 0.8656 (ttmt) cc_final: 0.8277 (ttmt) REVERT: H 22 ASN cc_start: 0.8706 (m-40) cc_final: 0.8421 (m-40) REVERT: H 23 GLN cc_start: 0.8907 (mt0) cc_final: 0.8397 (mt0) REVERT: H 39 GLN cc_start: 0.9230 (mp10) cc_final: 0.8911 (mp10) REVERT: H 57 TRP cc_start: 0.8752 (t-100) cc_final: 0.8204 (t-100) REVERT: H 79 GLN cc_start: 0.8507 (mt0) cc_final: 0.8235 (mp10) REVERT: H 107 GLU cc_start: 0.9004 (mt-10) cc_final: 0.8477 (mt-10) REVERT: H 110 ARG cc_start: 0.8596 (ttm170) cc_final: 0.8191 (mmt90) REVERT: H 154 GLN cc_start: 0.7909 (mt0) cc_final: 0.7298 (mm-40) REVERT: H 196 GLN cc_start: 0.8423 (mp10) cc_final: 0.8075 (mp10) REVERT: H 200 LEU cc_start: 0.8718 (mt) cc_final: 0.8469 (mt) REVERT: I 92 LEU cc_start: 0.8960 (mt) cc_final: 0.8504 (pp) REVERT: I 95 PHE cc_start: 0.8194 (t80) cc_final: 0.7723 (t80) REVERT: I 127 ARG cc_start: 0.9300 (tpt90) cc_final: 0.8938 (tpt90) REVERT: I 128 PHE cc_start: 0.8539 (t80) cc_final: 0.8233 (t80) REVERT: I 269 LEU cc_start: 0.8318 (mt) cc_final: 0.7881 (pp) REVERT: I 272 GLN cc_start: 0.8431 (mt0) cc_final: 0.8193 (pt0) REVERT: I 322 MET cc_start: 0.8199 (ttm) cc_final: 0.7788 (ttm) REVERT: I 337 LYS cc_start: 0.8759 (mttt) cc_final: 0.8355 (mttt) REVERT: I 376 LYS cc_start: 0.9152 (pttp) cc_final: 0.8909 (pttp) REVERT: I 386 ASN cc_start: 0.8853 (t0) cc_final: 0.8392 (t0) REVERT: I 391 PHE cc_start: 0.8834 (m-80) cc_final: 0.8409 (m-80) REVERT: I 405 ASN cc_start: 0.8482 (t0) cc_final: 0.7927 (p0) REVERT: I 422 LEU cc_start: 0.8722 (tp) cc_final: 0.8380 (tp) REVERT: I 425 TYR cc_start: 0.8084 (t80) cc_final: 0.7743 (t80) REVERT: I 442 LEU cc_start: 0.8965 (tp) cc_final: 0.8686 (pp) REVERT: I 443 GLU cc_start: 0.7640 (tm-30) cc_final: 0.6768 (tm-30) REVERT: I 444 ASP cc_start: 0.7924 (m-30) cc_final: 0.6934 (m-30) REVERT: I 447 ASN cc_start: 0.8469 (m-40) cc_final: 0.7614 (m110) REVERT: I 450 MET cc_start: 0.8490 (tmm) cc_final: 0.8108 (tmm) REVERT: I 453 PHE cc_start: 0.8298 (t80) cc_final: 0.8082 (t80) REVERT: I 468 LYS cc_start: 0.9090 (tmtt) cc_final: 0.8507 (tmtt) REVERT: I 469 MET cc_start: 0.7802 (mmt) cc_final: 0.7489 (mmt) REVERT: I 478 ASN cc_start: 0.8906 (t0) cc_final: 0.8501 (t0) REVERT: I 488 MET cc_start: 0.8023 (ttm) cc_final: 0.7412 (ttm) REVERT: I 493 LYS cc_start: 0.8993 (ttmt) cc_final: 0.8645 (ttmt) REVERT: I 507 MET cc_start: 0.7857 (mpp) cc_final: 0.7194 (mmm) REVERT: I 509 GLN cc_start: 0.9102 (mp10) cc_final: 0.8873 (mm-40) REVERT: I 520 GLN cc_start: 0.8691 (mt0) cc_final: 0.8265 (mm-40) REVERT: I 541 SER cc_start: 0.8357 (t) cc_final: 0.8038 (t) REVERT: I 561 ARG cc_start: 0.8396 (ptt90) cc_final: 0.7729 (ppt170) REVERT: I 564 GLN cc_start: 0.8575 (pp30) cc_final: 0.7630 (pp30) REVERT: I 565 ARG cc_start: 0.8368 (ptp-110) cc_final: 0.7739 (ptp-110) REVERT: I 605 THR cc_start: 0.8294 (m) cc_final: 0.7633 (m) REVERT: I 608 MET cc_start: 0.8554 (mtm) cc_final: 0.8337 (mtt) REVERT: I 672 TYR cc_start: 0.8146 (t80) cc_final: 0.7872 (t80) REVERT: L 17 ASP cc_start: 0.8494 (t0) cc_final: 0.8286 (t70) REVERT: L 30 MET cc_start: 0.8902 (tpt) cc_final: 0.8631 (tpt) REVERT: L 65 HIS cc_start: 0.7968 (m90) cc_final: 0.7625 (m90) REVERT: L 108 ASN cc_start: 0.9156 (m-40) cc_final: 0.8662 (p0) REVERT: M 120 VAL cc_start: 0.8289 (p) cc_final: 0.8044 (m) REVERT: M 127 TRP cc_start: 0.8915 (m-10) cc_final: 0.8402 (m-10) REVERT: M 137 TRP cc_start: 0.7770 (m100) cc_final: 0.7185 (m100) REVERT: M 146 ASN cc_start: 0.8261 (m-40) cc_final: 0.7735 (m-40) REVERT: M 169 PHE cc_start: 0.6738 (t80) cc_final: 0.6108 (t80) REVERT: M 185 HIS cc_start: 0.8089 (m-70) cc_final: 0.7840 (m-70) REVERT: M 186 MET cc_start: 0.7511 (ttm) cc_final: 0.7234 (ttm) REVERT: M 224 ASN cc_start: 0.9062 (m-40) cc_final: 0.8769 (m-40) REVERT: M 234 ARG cc_start: 0.7765 (mtm180) cc_final: 0.7193 (mtm180) REVERT: M 271 GLU cc_start: 0.8426 (pp20) cc_final: 0.8124 (pp20) REVERT: M 272 LYS cc_start: 0.9354 (ptmt) cc_final: 0.9106 (tmmt) REVERT: M 335 ASN cc_start: 0.9080 (p0) cc_final: 0.8768 (p0) REVERT: M 408 GLU cc_start: 0.8754 (mm-30) cc_final: 0.8535 (mm-30) REVERT: N 23 MET cc_start: 0.7625 (ttm) cc_final: 0.7377 (ttm) REVERT: N 36 HIS cc_start: 0.8350 (p90) cc_final: 0.7937 (p90) REVERT: N 42 GLU cc_start: 0.7930 (mt-10) cc_final: 0.7517 (mt-10) REVERT: N 65 HIS cc_start: 0.6834 (p90) cc_final: 0.6615 (p90) REVERT: B 67 TRP cc_start: 0.7806 (m100) cc_final: 0.7018 (m100) REVERT: B 72 LEU cc_start: 0.8800 (mt) cc_final: 0.8461 (tt) REVERT: B 74 GLN cc_start: 0.8519 (mt0) cc_final: 0.8172 (mt0) REVERT: B 113 ASN cc_start: 0.8741 (m-40) cc_final: 0.8503 (m110) REVERT: B 116 LEU cc_start: 0.8820 (tp) cc_final: 0.8569 (pp) REVERT: B 118 TYR cc_start: 0.7644 (t80) cc_final: 0.7322 (t80) REVERT: B 131 PHE cc_start: 0.8478 (m-10) cc_final: 0.8252 (m-10) REVERT: B 148 TRP cc_start: 0.8745 (t60) cc_final: 0.8266 (t60) REVERT: B 150 LYS cc_start: 0.9315 (mttm) cc_final: 0.9073 (mmmm) REVERT: B 152 ASN cc_start: 0.8712 (t0) cc_final: 0.8154 (t0) REVERT: B 153 THR cc_start: 0.8952 (p) cc_final: 0.8733 (p) REVERT: B 154 LYS cc_start: 0.9110 (mmmm) cc_final: 0.8854 (mmmm) REVERT: B 157 LYS cc_start: 0.8951 (mmtp) cc_final: 0.8450 (mmtp) REVERT: B 159 TYR cc_start: 0.8213 (m-10) cc_final: 0.7909 (m-80) REVERT: B 161 GLU cc_start: 0.8316 (tm-30) cc_final: 0.8110 (tm-30) REVERT: B 163 GLU cc_start: 0.8306 (tp30) cc_final: 0.7709 (tp30) REVERT: B 176 HIS cc_start: 0.8243 (m-70) cc_final: 0.7249 (m-70) REVERT: B 179 CYS cc_start: 0.9120 (p) cc_final: 0.8829 (p) REVERT: B 196 GLU cc_start: 0.8616 (tt0) cc_final: 0.7820 (tt0) REVERT: B 198 TYR cc_start: 0.8659 (m-80) cc_final: 0.8127 (m-80) REVERT: B 201 GLU cc_start: 0.8336 (pp20) cc_final: 0.8102 (pp20) REVERT: B 212 LYS cc_start: 0.9120 (tmtt) cc_final: 0.8903 (tmtt) REVERT: B 218 TYR cc_start: 0.8928 (t80) cc_final: 0.7551 (t80) REVERT: B 220 GLN cc_start: 0.8607 (pt0) cc_final: 0.8387 (pt0) REVERT: B 238 ARG cc_start: 0.8676 (mmp-170) cc_final: 0.7798 (mmp-170) REVERT: B 243 LYS cc_start: 0.8685 (ttmm) cc_final: 0.8428 (ttmm) REVERT: B 257 ASP cc_start: 0.8836 (m-30) cc_final: 0.8420 (m-30) REVERT: B 258 PHE cc_start: 0.8154 (m-80) cc_final: 0.7679 (m-80) REVERT: B 259 PHE cc_start: 0.8544 (t80) cc_final: 0.8298 (t80) REVERT: B 260 GLU cc_start: 0.8384 (pt0) cc_final: 0.7931 (pt0) REVERT: B 264 ASN cc_start: 0.8810 (m-40) cc_final: 0.8315 (m-40) REVERT: B 267 GLU cc_start: 0.8202 (mt-10) cc_final: 0.7782 (mt-10) REVERT: B 278 LYS cc_start: 0.8461 (tttp) cc_final: 0.8005 (tttp) REVERT: B 285 MET cc_start: 0.8499 (mtt) cc_final: 0.8139 (mtt) REVERT: B 287 MET cc_start: 0.8043 (ptm) cc_final: 0.7752 (ptm) REVERT: B 300 LYS cc_start: 0.9259 (mmmt) cc_final: 0.8792 (mmmt) REVERT: B 303 LYS cc_start: 0.8986 (ptpt) cc_final: 0.8414 (ptpt) REVERT: B 307 GLU cc_start: 0.6947 (tm-30) cc_final: 0.6479 (tm-30) REVERT: B 308 ILE cc_start: 0.8345 (mp) cc_final: 0.7546 (mp) REVERT: B 311 MET cc_start: 0.8876 (mmp) cc_final: 0.8241 (mmp) REVERT: B 313 ASN cc_start: 0.8817 (m-40) cc_final: 0.8541 (p0) REVERT: B 314 LEU cc_start: 0.9125 (tt) cc_final: 0.8400 (tt) REVERT: B 320 ASN cc_start: 0.8229 (t0) cc_final: 0.8018 (t0) REVERT: B 325 GLU cc_start: 0.8646 (tp30) cc_final: 0.7452 (tp30) REVERT: B 328 LYS cc_start: 0.9567 (mtpp) cc_final: 0.8875 (mtpp) REVERT: B 329 ILE cc_start: 0.9317 (mm) cc_final: 0.8519 (mm) REVERT: B 331 LYS cc_start: 0.9551 (pptt) cc_final: 0.9285 (pptt) REVERT: B 338 MET cc_start: 0.7198 (mtm) cc_final: 0.6550 (mtm) REVERT: B 340 ASP cc_start: 0.9202 (t70) cc_final: 0.8944 (t0) REVERT: B 342 PHE cc_start: 0.8316 (m-80) cc_final: 0.8002 (m-80) REVERT: B 348 GLU cc_start: 0.8861 (mp0) cc_final: 0.8457 (mp0) REVERT: B 352 ARG cc_start: 0.8600 (ttm170) cc_final: 0.8236 (ttm110) REVERT: B 369 ILE cc_start: 0.8326 (tp) cc_final: 0.8083 (tp) REVERT: B 371 ILE cc_start: 0.8815 (mt) cc_final: 0.8358 (mm) REVERT: B 377 GLU cc_start: 0.8272 (mm-30) cc_final: 0.7986 (mm-30) REVERT: B 381 ASP cc_start: 0.8187 (p0) cc_final: 0.7803 (p0) REVERT: B 388 LEU cc_start: 0.8962 (mm) cc_final: 0.8647 (mm) REVERT: B 391 GLN cc_start: 0.8725 (tm-30) cc_final: 0.8157 (tm-30) REVERT: B 392 CYS cc_start: 0.8698 (p) cc_final: 0.8439 (p) REVERT: B 395 ASP cc_start: 0.8523 (m-30) cc_final: 0.8075 (m-30) REVERT: B 407 GLN cc_start: 0.8528 (mp10) cc_final: 0.8303 (mp10) REVERT: B 410 GLU cc_start: 0.8074 (pt0) cc_final: 0.7831 (pt0) REVERT: B 414 GLN cc_start: 0.7797 (pm20) cc_final: 0.7419 (pm20) REVERT: B 425 ASP cc_start: 0.7979 (m-30) cc_final: 0.7571 (m-30) REVERT: B 426 LYS cc_start: 0.9049 (mttm) cc_final: 0.8532 (mttm) REVERT: B 427 TRP cc_start: 0.8762 (t60) cc_final: 0.8376 (t60) REVERT: B 435 ASN cc_start: 0.7436 (p0) cc_final: 0.7233 (p0) REVERT: B 442 LEU cc_start: 0.8326 (tt) cc_final: 0.8111 (tt) REVERT: P 45 ASN cc_start: 0.8249 (t0) cc_final: 0.7944 (t0) outliers start: 2 outliers final: 0 residues processed: 1403 average time/residue: 0.1937 time to fit residues: 418.3712 Evaluate side-chains 1336 residues out of total 3257 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1336 time to evaluate : 0.726 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 254 optimal weight: 2.9990 chunk 194 optimal weight: 0.9980 chunk 63 optimal weight: 0.0570 chunk 93 optimal weight: 6.9990 chunk 212 optimal weight: 7.9990 chunk 176 optimal weight: 1.9990 chunk 346 optimal weight: 0.0050 chunk 1 optimal weight: 9.9990 chunk 243 optimal weight: 0.7980 chunk 238 optimal weight: 0.6980 chunk 286 optimal weight: 0.7980 overall best weight: 0.4712 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 304 GLN A 368 GLN D 122 ASN D 209 ASN ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 316 HIS I 574 HIS M 190 ASN ** M 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 280 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3878 r_free = 0.3878 target = 0.126586 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3429 r_free = 0.3429 target = 0.093518 restraints weight = 76847.853| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3484 r_free = 0.3484 target = 0.096903 restraints weight = 48112.906| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3522 r_free = 0.3522 target = 0.099293 restraints weight = 33933.339| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3548 r_free = 0.3548 target = 0.100978 restraints weight = 25970.983| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3565 r_free = 0.3565 target = 0.102177 restraints weight = 21211.335| |-----------------------------------------------------------------------------| r_work (final): 0.3543 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7494 moved from start: 0.3181 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.163 29362 Z= 0.115 Angle : 0.604 21.588 39737 Z= 0.309 Chirality : 0.041 0.483 4563 Planarity : 0.004 0.071 5073 Dihedral : 4.685 55.032 3954 Min Nonbonded Distance : 2.223 Molprobity Statistics. All-atom Clashscore : 7.35 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.15 % Favored : 95.82 % Rotamer: Outliers : 0.06 % Allowed : 1.84 % Favored : 98.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.96 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.74 (0.14), residues: 3589 helix: 1.57 (0.11), residues: 2257 sheet: -0.33 (0.35), residues: 214 loop : -1.63 (0.18), residues: 1118 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG M 154 TYR 0.045 0.001 TYR F 241 PHE 0.032 0.001 PHE I 303 TRP 0.030 0.001 TRP F 124 HIS 0.008 0.001 HIS F 54 Details of bonding type rmsd covalent geometry : bond 0.00253 (29358) covalent geometry : angle 0.59349 (39733) SS BOND : bond 0.00599 ( 2) SS BOND : angle 10.94994 ( 4) hydrogen bonds : bond 0.03752 ( 1682) hydrogen bonds : angle 4.24150 ( 4944) metal coordination : bond 0.00224 ( 2) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1394 residues out of total 3257 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1392 time to evaluate : 1.060 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 45 GLU cc_start: 0.8549 (tp30) cc_final: 0.8230 (tp30) REVERT: A 55 MET cc_start: 0.8805 (tmm) cc_final: 0.7458 (tmm) REVERT: A 57 ILE cc_start: 0.9312 (mp) cc_final: 0.9057 (mp) REVERT: A 58 GLU cc_start: 0.9064 (mp0) cc_final: 0.8735 (mp0) REVERT: A 59 ARG cc_start: 0.8463 (mmt90) cc_final: 0.8067 (mmt90) REVERT: A 61 GLN cc_start: 0.9376 (tm-30) cc_final: 0.8812 (tm-30) REVERT: A 65 ASP cc_start: 0.9110 (p0) cc_final: 0.8263 (m-30) REVERT: A 91 TYR cc_start: 0.8922 (t80) cc_final: 0.8078 (t80) REVERT: A 95 HIS cc_start: 0.8983 (t-90) cc_final: 0.8586 (t-90) REVERT: A 96 ARG cc_start: 0.9385 (ppt170) cc_final: 0.8972 (ttp80) REVERT: A 100 GLU cc_start: 0.9126 (pt0) cc_final: 0.8805 (mt-10) REVERT: A 136 LYS cc_start: 0.9322 (mmtt) cc_final: 0.9023 (mmtt) REVERT: A 137 LYS cc_start: 0.9390 (tttt) cc_final: 0.8880 (ptmm) REVERT: A 141 LYS cc_start: 0.9222 (ptpp) cc_final: 0.8706 (pttm) REVERT: A 142 LEU cc_start: 0.8956 (tp) cc_final: 0.8695 (tp) REVERT: A 143 GLU cc_start: 0.9009 (mt-10) cc_final: 0.8676 (mm-30) REVERT: A 144 LYS cc_start: 0.9429 (pttp) cc_final: 0.9131 (pttt) REVERT: A 145 LEU cc_start: 0.9235 (mt) cc_final: 0.8793 (pp) REVERT: A 149 LEU cc_start: 0.9007 (tt) cc_final: 0.8432 (tt) REVERT: A 150 LYS cc_start: 0.8465 (mppt) cc_final: 0.7945 (mppt) REVERT: A 153 LYS cc_start: 0.9259 (pttp) cc_final: 0.8914 (pttp) REVERT: A 162 ARG cc_start: 0.7960 (ptp-170) cc_final: 0.7403 (ptm160) REVERT: A 202 CYS cc_start: 0.8794 (m) cc_final: 0.8506 (m) REVERT: A 204 ASN cc_start: 0.8752 (m110) cc_final: 0.8425 (m110) REVERT: A 209 SER cc_start: 0.9035 (m) cc_final: 0.8575 (p) REVERT: A 221 TYR cc_start: 0.8692 (m-10) cc_final: 0.8373 (m-80) REVERT: A 224 LYS cc_start: 0.9007 (mtmm) cc_final: 0.8756 (ptpt) REVERT: A 264 LYS cc_start: 0.8422 (tppt) cc_final: 0.8142 (tppt) REVERT: A 288 ASN cc_start: 0.8611 (m110) cc_final: 0.8176 (m110) REVERT: A 305 GLU cc_start: 0.8780 (mt-10) cc_final: 0.8450 (mt-10) REVERT: A 309 ASN cc_start: 0.8053 (m-40) cc_final: 0.7552 (m-40) REVERT: A 311 ILE cc_start: 0.9237 (mm) cc_final: 0.8951 (pt) REVERT: A 321 GLU cc_start: 0.8616 (mm-30) cc_final: 0.8380 (mm-30) REVERT: A 325 GLN cc_start: 0.8737 (mp10) cc_final: 0.8443 (mp10) REVERT: A 328 ASP cc_start: 0.8855 (m-30) cc_final: 0.8263 (t0) REVERT: A 335 GLU cc_start: 0.7830 (pp20) cc_final: 0.7588 (tm-30) REVERT: A 343 LYS cc_start: 0.9013 (ptpp) cc_final: 0.8770 (ptpp) REVERT: A 353 LEU cc_start: 0.8344 (mt) cc_final: 0.7829 (pp) REVERT: A 355 ASP cc_start: 0.7543 (t0) cc_final: 0.7051 (t0) REVERT: A 363 ARG cc_start: 0.8643 (ttm-80) cc_final: 0.8003 (ttm-80) REVERT: A 371 ASN cc_start: 0.7705 (m-40) cc_final: 0.7413 (m110) REVERT: A 386 MET cc_start: 0.8212 (mmp) cc_final: 0.7930 (mmp) REVERT: A 393 PHE cc_start: 0.8811 (m-80) cc_final: 0.8018 (m-80) REVERT: A 401 GLU cc_start: 0.8413 (pt0) cc_final: 0.7900 (pp20) REVERT: A 416 ARG cc_start: 0.7321 (mmt-90) cc_final: 0.6806 (mmt-90) REVERT: A 422 LYS cc_start: 0.8318 (mmpt) cc_final: 0.7863 (mmmt) REVERT: A 424 LEU cc_start: 0.7320 (tp) cc_final: 0.6972 (pt) REVERT: A 425 TYR cc_start: 0.8006 (m-80) cc_final: 0.7784 (m-80) REVERT: A 430 ASP cc_start: 0.8474 (t0) cc_final: 0.8015 (t0) REVERT: A 437 GLU cc_start: 0.8405 (mt-10) cc_final: 0.7996 (mt-10) REVERT: A 438 LYS cc_start: 0.8999 (mmmm) cc_final: 0.8651 (mtpp) REVERT: A 442 MET cc_start: 0.8333 (tmm) cc_final: 0.7825 (tmm) REVERT: A 444 LYS cc_start: 0.8565 (tttm) cc_final: 0.7779 (tttm) REVERT: A 447 GLN cc_start: 0.8528 (mt0) cc_final: 0.7783 (mt0) REVERT: A 448 ARG cc_start: 0.8708 (ttm-80) cc_final: 0.7970 (ttm-80) REVERT: A 449 ARG cc_start: 0.8467 (mmm-85) cc_final: 0.7926 (mtp-110) REVERT: A 453 MET cc_start: 0.7956 (tmm) cc_final: 0.7464 (tmm) REVERT: A 454 MET cc_start: 0.7965 (mmm) cc_final: 0.7452 (mmm) REVERT: A 456 ARG cc_start: 0.8830 (ttt90) cc_final: 0.8043 (tpp80) REVERT: A 467 LYS cc_start: 0.8424 (tptt) cc_final: 0.7956 (tptt) REVERT: C 15 LEU cc_start: 0.8791 (mt) cc_final: 0.8476 (tt) REVERT: C 21 MET cc_start: 0.7908 (ttm) cc_final: 0.7439 (ttm) REVERT: C 74 PHE cc_start: 0.8450 (t80) cc_final: 0.8231 (t80) REVERT: C 80 GLN cc_start: 0.8966 (mt0) cc_final: 0.8574 (mt0) REVERT: C 82 GLN cc_start: 0.8351 (tm-30) cc_final: 0.7896 (tm-30) REVERT: C 91 GLU cc_start: 0.8294 (pp20) cc_final: 0.7879 (pm20) REVERT: C 94 ARG cc_start: 0.8370 (mmt180) cc_final: 0.8074 (mmt180) REVERT: C 100 PHE cc_start: 0.8316 (t80) cc_final: 0.7904 (t80) REVERT: C 106 GLN cc_start: 0.8447 (mm-40) cc_final: 0.8235 (mm-40) REVERT: C 115 LYS cc_start: 0.9088 (mttm) cc_final: 0.8826 (mmtm) REVERT: C 118 LEU cc_start: 0.8606 (tt) cc_final: 0.8401 (tt) REVERT: C 126 GLN cc_start: 0.8760 (mt0) cc_final: 0.8445 (mt0) REVERT: C 131 MET cc_start: 0.8000 (tmm) cc_final: 0.7184 (tmm) REVERT: C 133 MET cc_start: 0.8431 (mmp) cc_final: 0.7817 (mmp) REVERT: C 155 PHE cc_start: 0.8238 (m-10) cc_final: 0.7798 (m-10) REVERT: C 156 LYS cc_start: 0.8892 (tptt) cc_final: 0.8669 (tptp) REVERT: C 165 ASP cc_start: 0.8083 (m-30) cc_final: 0.7486 (m-30) REVERT: C 181 PHE cc_start: 0.8618 (t80) cc_final: 0.7283 (t80) REVERT: C 185 TYR cc_start: 0.8529 (m-80) cc_final: 0.7397 (m-80) REVERT: C 190 MET cc_start: 0.8066 (mtp) cc_final: 0.7705 (mtp) REVERT: C 206 GLU cc_start: 0.8253 (tt0) cc_final: 0.7970 (tt0) REVERT: C 219 ILE cc_start: 0.8815 (mt) cc_final: 0.8606 (mp) REVERT: C 227 TYR cc_start: 0.8644 (t80) cc_final: 0.8034 (t80) REVERT: C 232 LEU cc_start: 0.8848 (mt) cc_final: 0.8546 (mt) REVERT: C 239 GLN cc_start: 0.8890 (tp-100) cc_final: 0.8346 (tp-100) REVERT: C 240 GLN cc_start: 0.8713 (tp40) cc_final: 0.8450 (tp40) REVERT: C 243 LYS cc_start: 0.8770 (tttp) cc_final: 0.8475 (tttp) REVERT: C 244 TYR cc_start: 0.8603 (p90) cc_final: 0.7875 (p90) REVERT: C 247 GLN cc_start: 0.8095 (pm20) cc_final: 0.7502 (pm20) REVERT: C 251 ARG cc_start: 0.8450 (mtp-110) cc_final: 0.7132 (mtp-110) REVERT: C 252 PHE cc_start: 0.8660 (m-10) cc_final: 0.7613 (m-10) REVERT: C 254 LYS cc_start: 0.8514 (mtpp) cc_final: 0.7680 (mmmm) REVERT: C 258 ASN cc_start: 0.8124 (p0) cc_final: 0.7848 (p0) REVERT: C 261 HIS cc_start: 0.7182 (m-70) cc_final: 0.5834 (m-70) REVERT: C 274 GLU cc_start: 0.8421 (mm-30) cc_final: 0.8101 (mm-30) REVERT: C 276 ARG cc_start: 0.8751 (ttm-80) cc_final: 0.8292 (ttm-80) REVERT: C 282 HIS cc_start: 0.8344 (m90) cc_final: 0.7593 (m90) REVERT: C 292 MET cc_start: 0.6989 (tpt) cc_final: 0.6669 (tpt) REVERT: C 294 LEU cc_start: 0.8630 (mp) cc_final: 0.8224 (mt) REVERT: C 297 GLN cc_start: 0.8812 (mt0) cc_final: 0.8500 (mt0) REVERT: C 305 LYS cc_start: 0.9302 (tttt) cc_final: 0.8824 (tttt) REVERT: C 308 GLN cc_start: 0.8936 (tp-100) cc_final: 0.8362 (tp-100) REVERT: C 309 ARG cc_start: 0.8758 (ttm170) cc_final: 0.8553 (ttm170) REVERT: C 310 LEU cc_start: 0.8992 (mt) cc_final: 0.8776 (mt) REVERT: C 312 LYS cc_start: 0.8802 (tppp) cc_final: 0.7668 (tppp) REVERT: C 320 GLN cc_start: 0.8754 (tp40) cc_final: 0.8513 (tp40) REVERT: C 321 ASP cc_start: 0.8450 (m-30) cc_final: 0.8219 (m-30) REVERT: C 333 GLU cc_start: 0.8476 (mp0) cc_final: 0.7982 (mp0) REVERT: C 341 MET cc_start: 0.7658 (mmm) cc_final: 0.6863 (mmm) REVERT: C 343 GLU cc_start: 0.8280 (pt0) cc_final: 0.7939 (pp20) REVERT: C 346 GLU cc_start: 0.7933 (mt-10) cc_final: 0.6717 (mt-10) REVERT: C 361 HIS cc_start: 0.6992 (m-70) cc_final: 0.6694 (m90) REVERT: C 365 GLU cc_start: 0.8434 (tp30) cc_final: 0.7635 (tp30) REVERT: C 367 TYR cc_start: 0.8267 (m-80) cc_final: 0.7827 (m-80) REVERT: C 376 ILE cc_start: 0.8593 (mt) cc_final: 0.8301 (mt) REVERT: C 378 GLN cc_start: 0.8046 (mm-40) cc_final: 0.7451 (mm-40) REVERT: C 379 GLU cc_start: 0.8393 (mm-30) cc_final: 0.8004 (mm-30) REVERT: C 384 ILE cc_start: 0.8190 (mt) cc_final: 0.7906 (mt) REVERT: C 388 GLU cc_start: 0.8174 (mm-30) cc_final: 0.7837 (mm-30) REVERT: C 389 ARG cc_start: 0.7918 (mtp180) cc_final: 0.7589 (ttt180) REVERT: C 397 ILE cc_start: 0.8549 (mt) cc_final: 0.8307 (mt) REVERT: C 404 VAL cc_start: 0.8978 (t) cc_final: 0.8705 (t) REVERT: D 181 GLU cc_start: 0.8445 (pm20) cc_final: 0.8167 (pm20) REVERT: D 185 ILE cc_start: 0.9083 (mm) cc_final: 0.8726 (mt) REVERT: D 188 LYS cc_start: 0.9208 (mttt) cc_final: 0.8859 (mttt) REVERT: D 197 TYR cc_start: 0.7273 (t80) cc_final: 0.6842 (t80) REVERT: D 210 GLU cc_start: 0.8499 (mt-10) cc_final: 0.8078 (mt-10) REVERT: D 219 GLU cc_start: 0.8526 (pm20) cc_final: 0.7710 (tp30) REVERT: D 223 LEU cc_start: 0.8595 (tp) cc_final: 0.8232 (tp) REVERT: D 231 HIS cc_start: 0.9084 (m-70) cc_final: 0.8806 (m-70) REVERT: D 240 GLN cc_start: 0.8869 (mp-120) cc_final: 0.8424 (mm-40) REVERT: D 241 GLN cc_start: 0.8718 (mp-120) cc_final: 0.7968 (mm-40) REVERT: D 250 PHE cc_start: 0.8425 (t80) cc_final: 0.8126 (t80) REVERT: D 253 GLU cc_start: 0.8578 (pp20) cc_final: 0.8291 (pm20) REVERT: D 261 TYR cc_start: 0.7850 (t80) cc_final: 0.7438 (t80) REVERT: D 264 LEU cc_start: 0.9107 (tp) cc_final: 0.8795 (tp) REVERT: D 265 GLU cc_start: 0.8425 (tt0) cc_final: 0.7981 (tt0) REVERT: D 280 GLU cc_start: 0.8515 (tt0) cc_final: 0.8253 (mt-10) REVERT: D 281 PHE cc_start: 0.8874 (t80) cc_final: 0.8343 (t80) REVERT: D 286 MET cc_start: 0.8400 (mtm) cc_final: 0.7855 (mmp) REVERT: D 302 ARG cc_start: 0.8938 (mmm-85) cc_final: 0.8284 (mmm-85) REVERT: D 306 GLU cc_start: 0.8691 (mt-10) cc_final: 0.7906 (mm-30) REVERT: D 314 LYS cc_start: 0.9092 (mttp) cc_final: 0.8754 (mtpp) REVERT: D 316 TYR cc_start: 0.8188 (m-10) cc_final: 0.7555 (m-10) REVERT: D 319 ILE cc_start: 0.7590 (tt) cc_final: 0.7273 (tt) REVERT: D 322 GLU cc_start: 0.8542 (mp0) cc_final: 0.8257 (mp0) REVERT: D 324 LEU cc_start: 0.9153 (tp) cc_final: 0.8948 (tp) REVERT: D 329 GLU cc_start: 0.7752 (mp0) cc_final: 0.7280 (mp0) REVERT: D 334 LYS cc_start: 0.8788 (tttp) cc_final: 0.8518 (tttp) REVERT: D 337 LYS cc_start: 0.8727 (tppp) cc_final: 0.8504 (tppp) REVERT: D 344 THR cc_start: 0.8755 (t) cc_final: 0.8421 (t) REVERT: D 353 ASP cc_start: 0.6526 (t0) cc_final: 0.6213 (t0) REVERT: D 354 GLN cc_start: 0.8026 (tt0) cc_final: 0.7683 (pt0) REVERT: D 380 GLN cc_start: 0.8890 (mt0) cc_final: 0.8689 (mt0) REVERT: D 383 ASN cc_start: 0.7777 (m-40) cc_final: 0.7273 (m-40) REVERT: D 386 GLU cc_start: 0.8590 (tm-30) cc_final: 0.8367 (tm-30) REVERT: E 26 ASP cc_start: 0.8648 (p0) cc_final: 0.6978 (t0) REVERT: E 29 TYR cc_start: 0.8033 (m-80) cc_final: 0.7443 (m-80) REVERT: E 36 GLN cc_start: 0.9115 (mm-40) cc_final: 0.8835 (mp10) REVERT: E 37 GLN cc_start: 0.9300 (mm110) cc_final: 0.8835 (mm-40) REVERT: E 52 PHE cc_start: 0.8019 (m-80) cc_final: 0.7039 (m-80) REVERT: E 64 LYS cc_start: 0.8314 (mtmt) cc_final: 0.7826 (mtmt) REVERT: E 76 GLU cc_start: 0.7352 (mp0) cc_final: 0.7014 (mp0) REVERT: E 82 LEU cc_start: 0.8093 (mt) cc_final: 0.7833 (mt) REVERT: E 93 MET cc_start: 0.8441 (mmm) cc_final: 0.6681 (tmm) REVERT: E 115 GLU cc_start: 0.8480 (tp30) cc_final: 0.8024 (tp30) REVERT: E 122 GLU cc_start: 0.8253 (tm-30) cc_final: 0.7690 (tm-30) REVERT: E 134 ILE cc_start: 0.8103 (tt) cc_final: 0.7698 (mt) REVERT: E 155 GLN cc_start: 0.8747 (tp40) cc_final: 0.8483 (tp40) REVERT: E 204 GLN cc_start: 0.8154 (tp-100) cc_final: 0.7867 (tp40) REVERT: E 220 GLN cc_start: 0.7758 (mp10) cc_final: 0.7117 (mp10) REVERT: E 221 TYR cc_start: 0.7724 (p90) cc_final: 0.7303 (p90) REVERT: E 222 TYR cc_start: 0.7187 (p90) cc_final: 0.6826 (p90) REVERT: E 224 LEU cc_start: 0.8619 (mm) cc_final: 0.8239 (tp) REVERT: E 230 LYS cc_start: 0.8800 (ptmt) cc_final: 0.7723 (ptmt) REVERT: E 234 ASP cc_start: 0.8060 (t0) cc_final: 0.7223 (t0) REVERT: E 238 LEU cc_start: 0.7919 (mt) cc_final: 0.7276 (mt) REVERT: E 239 GLU cc_start: 0.7929 (tp30) cc_final: 0.7364 (tp30) REVERT: E 245 TYR cc_start: 0.6516 (t80) cc_final: 0.5879 (t80) REVERT: E 248 ASN cc_start: 0.8271 (m110) cc_final: 0.7784 (m110) REVERT: E 249 THR cc_start: 0.8234 (m) cc_final: 0.8029 (p) REVERT: E 250 LEU cc_start: 0.8687 (mt) cc_final: 0.8365 (mt) REVERT: E 252 SER cc_start: 0.8186 (p) cc_final: 0.7670 (p) REVERT: E 268 ASP cc_start: 0.8443 (t70) cc_final: 0.7999 (t70) REVERT: E 272 LYS cc_start: 0.8803 (mttp) cc_final: 0.7985 (mmtp) REVERT: E 274 GLU cc_start: 0.8260 (tm-30) cc_final: 0.7923 (tm-30) REVERT: E 275 GLN cc_start: 0.8583 (tm-30) cc_final: 0.8064 (tm-30) REVERT: E 299 LYS cc_start: 0.8872 (mttm) cc_final: 0.8449 (mttm) REVERT: E 308 CYS cc_start: 0.8742 (m) cc_final: 0.8384 (m) REVERT: E 309 LYS cc_start: 0.9018 (ttmm) cc_final: 0.8572 (ttmm) REVERT: E 315 ILE cc_start: 0.8885 (mm) cc_final: 0.8553 (tp) REVERT: E 316 HIS cc_start: 0.9069 (m90) cc_final: 0.8859 (m-70) REVERT: E 321 GLN cc_start: 0.8769 (mm-40) cc_final: 0.8146 (mm-40) REVERT: E 323 ILE cc_start: 0.8871 (mt) cc_final: 0.8346 (mt) REVERT: E 324 LYS cc_start: 0.9218 (mtmt) cc_final: 0.8566 (mtmm) REVERT: E 326 LYS cc_start: 0.8770 (mttt) cc_final: 0.8470 (mttt) REVERT: E 327 LEU cc_start: 0.8756 (tp) cc_final: 0.8551 (tp) REVERT: E 329 ASN cc_start: 0.6614 (m-40) cc_final: 0.6193 (m-40) REVERT: F 49 LEU cc_start: 0.8544 (tp) cc_final: 0.8308 (pp) REVERT: F 82 GLU cc_start: 0.7323 (pm20) cc_final: 0.6939 (pm20) REVERT: F 101 ASP cc_start: 0.8543 (t0) cc_final: 0.8239 (t0) REVERT: F 103 GLU cc_start: 0.8627 (pm20) cc_final: 0.8379 (pm20) REVERT: F 104 TYR cc_start: 0.8708 (t80) cc_final: 0.8300 (t80) REVERT: F 106 TYR cc_start: 0.8759 (m-10) cc_final: 0.8468 (m-80) REVERT: F 107 THR cc_start: 0.9277 (p) cc_final: 0.8837 (p) REVERT: F 108 LYS cc_start: 0.9108 (mmpt) cc_final: 0.8301 (mmtt) REVERT: F 109 GLU cc_start: 0.9033 (tt0) cc_final: 0.8438 (tp30) REVERT: F 111 GLN cc_start: 0.9286 (tt0) cc_final: 0.8304 (tp40) REVERT: F 113 LYS cc_start: 0.8529 (mmpt) cc_final: 0.8200 (tppt) REVERT: F 116 PHE cc_start: 0.8341 (m-80) cc_final: 0.7876 (m-80) REVERT: F 119 LEU cc_start: 0.8314 (mm) cc_final: 0.7617 (mm) REVERT: F 122 LEU cc_start: 0.8024 (mt) cc_final: 0.7624 (mt) REVERT: F 125 TYR cc_start: 0.7843 (p90) cc_final: 0.7457 (p90) REVERT: F 139 HIS cc_start: 0.8706 (t-90) cc_final: 0.8213 (t-90) REVERT: F 151 PHE cc_start: 0.8097 (t80) cc_final: 0.7087 (t80) REVERT: F 153 LYS cc_start: 0.6688 (ttmm) cc_final: 0.6410 (ttpp) REVERT: F 193 GLU cc_start: 0.6940 (mp0) cc_final: 0.6538 (mp0) REVERT: F 196 GLU cc_start: 0.8148 (mp0) cc_final: 0.7078 (mp0) REVERT: F 202 HIS cc_start: 0.9180 (t-90) cc_final: 0.8854 (t-90) REVERT: F 216 THR cc_start: 0.8611 (p) cc_final: 0.8387 (p) REVERT: F 219 GLU cc_start: 0.8435 (tp30) cc_final: 0.8031 (tp30) REVERT: F 229 LYS cc_start: 0.8401 (mtpp) cc_final: 0.7839 (mtpp) REVERT: F 230 MET cc_start: 0.8707 (mmm) cc_final: 0.8449 (mmm) REVERT: F 232 HIS cc_start: 0.8992 (t70) cc_final: 0.7872 (t70) REVERT: F 236 LYS cc_start: 0.8848 (mmpt) cc_final: 0.8001 (mmpt) REVERT: F 239 LEU cc_start: 0.9108 (tp) cc_final: 0.8578 (tp) REVERT: F 240 GLU cc_start: 0.8655 (mm-30) cc_final: 0.8097 (mm-30) REVERT: F 241 TYR cc_start: 0.8855 (t80) cc_final: 0.8312 (t80) REVERT: F 243 LYS cc_start: 0.9009 (mtpt) cc_final: 0.8464 (mtpt) REVERT: F 252 PHE cc_start: 0.7670 (p90) cc_final: 0.7404 (p90) REVERT: F 256 ILE cc_start: 0.9147 (mt) cc_final: 0.8911 (mt) REVERT: F 274 LYS cc_start: 0.7685 (ptmt) cc_final: 0.7305 (mmtm) REVERT: F 276 LYS cc_start: 0.8629 (mttp) cc_final: 0.8154 (mttt) REVERT: F 278 ASP cc_start: 0.8227 (m-30) cc_final: 0.7915 (m-30) REVERT: F 283 CYS cc_start: 0.9092 (m) cc_final: 0.8818 (p) REVERT: F 288 LEU cc_start: 0.8689 (tp) cc_final: 0.8479 (tp) REVERT: F 296 THR cc_start: 0.8654 (p) cc_final: 0.8452 (p) REVERT: F 302 MET cc_start: 0.8885 (ttp) cc_final: 0.8642 (ttp) REVERT: F 303 ASN cc_start: 0.8599 (t0) cc_final: 0.8338 (t0) REVERT: F 307 ASN cc_start: 0.8361 (m-40) cc_final: 0.7842 (m-40) REVERT: G 14 GLN cc_start: 0.8660 (mp10) cc_final: 0.8358 (mp-120) REVERT: G 65 GLN cc_start: 0.8888 (mt0) cc_final: 0.8368 (mt0) REVERT: G 68 ASN cc_start: 0.8747 (m110) cc_final: 0.8516 (m-40) REVERT: G 93 GLN cc_start: 0.9252 (pt0) cc_final: 0.8747 (pp30) REVERT: G 94 ASN cc_start: 0.9013 (m-40) cc_final: 0.8208 (m-40) REVERT: G 97 LYS cc_start: 0.8943 (mmtp) cc_final: 0.8405 (mmmt) REVERT: G 98 HIS cc_start: 0.8835 (m-70) cc_final: 0.8139 (m-70) REVERT: G 107 ARG cc_start: 0.8159 (ptp-170) cc_final: 0.7848 (ptp-170) REVERT: G 108 MET cc_start: 0.7042 (ttm) cc_final: 0.6407 (ttm) REVERT: G 111 ILE cc_start: 0.8477 (mt) cc_final: 0.8118 (tp) REVERT: G 115 VAL cc_start: 0.8285 (m) cc_final: 0.7892 (m) REVERT: G 118 LYS cc_start: 0.9167 (ttpp) cc_final: 0.8958 (ttpp) REVERT: G 122 MET cc_start: 0.7729 (ttm) cc_final: 0.7230 (ttm) REVERT: G 126 ARG cc_start: 0.7910 (tpm170) cc_final: 0.7403 (tpm170) REVERT: G 128 LEU cc_start: 0.8946 (tp) cc_final: 0.8407 (tp) REVERT: G 129 GLU cc_start: 0.8653 (mm-30) cc_final: 0.7365 (mm-30) REVERT: G 133 ILE cc_start: 0.8794 (mt) cc_final: 0.8546 (mt) REVERT: G 134 GLU cc_start: 0.8880 (tt0) cc_final: 0.8622 (tt0) REVERT: G 142 GLN cc_start: 0.8386 (mp10) cc_final: 0.7533 (mp10) REVERT: G 145 LEU cc_start: 0.8383 (mp) cc_final: 0.7669 (mp) REVERT: G 151 LEU cc_start: 0.6866 (mm) cc_final: 0.6567 (mm) REVERT: G 155 ASP cc_start: 0.8679 (p0) cc_final: 0.8426 (p0) REVERT: G 156 PHE cc_start: 0.8515 (t80) cc_final: 0.7770 (t80) REVERT: G 166 ASP cc_start: 0.8540 (m-30) cc_final: 0.8214 (m-30) REVERT: G 169 ASN cc_start: 0.8448 (m110) cc_final: 0.8229 (m110) REVERT: G 176 GLU cc_start: 0.8380 (tt0) cc_final: 0.7858 (tt0) REVERT: G 186 LEU cc_start: 0.8536 (tp) cc_final: 0.8231 (tp) REVERT: G 189 GLU cc_start: 0.9077 (mt-10) cc_final: 0.8761 (mt-10) REVERT: G 194 ARG cc_start: 0.8701 (mtp85) cc_final: 0.8454 (mtp85) REVERT: G 196 ASN cc_start: 0.9000 (m110) cc_final: 0.8745 (m110) REVERT: G 198 TYR cc_start: 0.8160 (t80) cc_final: 0.7501 (t80) REVERT: G 199 LYS cc_start: 0.8938 (tttp) cc_final: 0.8392 (tttp) REVERT: G 205 THR cc_start: 0.8686 (p) cc_final: 0.8485 (p) REVERT: G 208 GLN cc_start: 0.8364 (mp10) cc_final: 0.8158 (mp10) REVERT: G 212 GLU cc_start: 0.8779 (tt0) cc_final: 0.8411 (tt0) REVERT: G 215 ASN cc_start: 0.9031 (m110) cc_final: 0.8827 (m110) REVERT: G 218 LYS cc_start: 0.9454 (tptp) cc_final: 0.9097 (tptp) REVERT: H 14 LYS cc_start: 0.8674 (ttmt) cc_final: 0.8286 (ttmt) REVERT: H 22 ASN cc_start: 0.8694 (m-40) cc_final: 0.8408 (m-40) REVERT: H 23 GLN cc_start: 0.8909 (mt0) cc_final: 0.8406 (mt0) REVERT: H 39 GLN cc_start: 0.9309 (mp10) cc_final: 0.8964 (mp10) REVERT: H 57 TRP cc_start: 0.8725 (t-100) cc_final: 0.8158 (t-100) REVERT: H 79 GLN cc_start: 0.8484 (mt0) cc_final: 0.8233 (mp10) REVERT: H 106 MET cc_start: 0.8700 (tmm) cc_final: 0.8340 (tmm) REVERT: H 107 GLU cc_start: 0.8997 (mt-10) cc_final: 0.8432 (mt-10) REVERT: H 110 ARG cc_start: 0.8552 (ttm170) cc_final: 0.8344 (ttt180) REVERT: H 154 GLN cc_start: 0.7961 (mt0) cc_final: 0.7350 (mm-40) REVERT: H 196 GLN cc_start: 0.8436 (mp10) cc_final: 0.8061 (mp10) REVERT: H 197 LEU cc_start: 0.8152 (tp) cc_final: 0.7903 (tp) REVERT: I 92 LEU cc_start: 0.8988 (mt) cc_final: 0.8510 (pp) REVERT: I 127 ARG cc_start: 0.9293 (tpt90) cc_final: 0.8924 (tpt90) REVERT: I 128 PHE cc_start: 0.8519 (t80) cc_final: 0.8209 (t80) REVERT: I 269 LEU cc_start: 0.8348 (mt) cc_final: 0.8105 (pp) REVERT: I 303 PHE cc_start: 0.8254 (m-80) cc_final: 0.7647 (m-80) REVERT: I 307 PHE cc_start: 0.7671 (m-80) cc_final: 0.7056 (m-80) REVERT: I 337 LYS cc_start: 0.8806 (mttt) cc_final: 0.8387 (mttt) REVERT: I 376 LYS cc_start: 0.9097 (pttp) cc_final: 0.8893 (pttp) REVERT: I 386 ASN cc_start: 0.8816 (t0) cc_final: 0.8357 (t0) REVERT: I 391 PHE cc_start: 0.8809 (m-80) cc_final: 0.8391 (m-80) REVERT: I 405 ASN cc_start: 0.8457 (t0) cc_final: 0.7926 (p0) REVERT: I 422 LEU cc_start: 0.8702 (tp) cc_final: 0.8361 (tp) REVERT: I 425 TYR cc_start: 0.8076 (t80) cc_final: 0.7701 (t80) REVERT: I 442 LEU cc_start: 0.8960 (tp) cc_final: 0.8732 (pp) REVERT: I 443 GLU cc_start: 0.7697 (tm-30) cc_final: 0.6801 (tm-30) REVERT: I 444 ASP cc_start: 0.7917 (m-30) cc_final: 0.6974 (m-30) REVERT: I 447 ASN cc_start: 0.8352 (m-40) cc_final: 0.7310 (m110) REVERT: I 450 MET cc_start: 0.8467 (tmm) cc_final: 0.8111 (tmm) REVERT: I 453 PHE cc_start: 0.8275 (t80) cc_final: 0.8048 (t80) REVERT: I 468 LYS cc_start: 0.9095 (tmtt) cc_final: 0.8480 (tmtt) REVERT: I 469 MET cc_start: 0.7801 (mmt) cc_final: 0.7475 (mmt) REVERT: I 488 MET cc_start: 0.7973 (ttm) cc_final: 0.7399 (ttm) REVERT: I 493 LYS cc_start: 0.9005 (ttmt) cc_final: 0.8636 (ttmt) REVERT: I 507 MET cc_start: 0.7899 (mpp) cc_final: 0.6966 (mmm) REVERT: I 510 ASP cc_start: 0.8421 (m-30) cc_final: 0.7955 (m-30) REVERT: I 561 ARG cc_start: 0.8315 (ptt90) cc_final: 0.7708 (ppt170) REVERT: I 564 GLN cc_start: 0.8572 (pp30) cc_final: 0.7810 (pp30) REVERT: I 565 ARG cc_start: 0.8365 (ptp-110) cc_final: 0.7776 (ptp-110) REVERT: I 569 PHE cc_start: 0.8717 (t80) cc_final: 0.6694 (t80) REVERT: I 605 THR cc_start: 0.8247 (m) cc_final: 0.7577 (m) REVERT: I 608 MET cc_start: 0.8556 (mtm) cc_final: 0.8329 (mtt) REVERT: I 672 TYR cc_start: 0.8167 (t80) cc_final: 0.7893 (t80) REVERT: L 30 MET cc_start: 0.8852 (tpt) cc_final: 0.8596 (tpt) REVERT: L 65 HIS cc_start: 0.7929 (m90) cc_final: 0.7592 (m90) REVERT: L 108 ASN cc_start: 0.9180 (m-40) cc_final: 0.8720 (p0) REVERT: M 120 VAL cc_start: 0.8263 (p) cc_final: 0.8029 (m) REVERT: M 127 TRP cc_start: 0.8921 (m-10) cc_final: 0.8434 (m-10) REVERT: M 134 GLU cc_start: 0.8534 (mp0) cc_final: 0.8104 (mp0) REVERT: M 137 TRP cc_start: 0.7856 (m100) cc_final: 0.7050 (m100) REVERT: M 146 ASN cc_start: 0.8296 (m-40) cc_final: 0.7800 (m-40) REVERT: M 169 PHE cc_start: 0.6683 (t80) cc_final: 0.6037 (t80) REVERT: M 185 HIS cc_start: 0.8147 (m-70) cc_final: 0.7859 (m-70) REVERT: M 224 ASN cc_start: 0.9101 (m-40) cc_final: 0.8891 (m-40) REVERT: M 243 PHE cc_start: 0.6602 (p90) cc_final: 0.6392 (p90) REVERT: M 259 ASP cc_start: 0.9138 (m-30) cc_final: 0.8679 (p0) REVERT: M 271 GLU cc_start: 0.8357 (pp20) cc_final: 0.8003 (pp20) REVERT: M 335 ASN cc_start: 0.9108 (p0) cc_final: 0.8638 (p0) REVERT: N 23 MET cc_start: 0.7613 (ttm) cc_final: 0.7403 (ttm) REVERT: N 36 HIS cc_start: 0.8231 (p90) cc_final: 0.7842 (p-80) REVERT: N 42 GLU cc_start: 0.7764 (mt-10) cc_final: 0.7485 (mt-10) REVERT: N 58 MET cc_start: 0.8073 (mmp) cc_final: 0.7213 (tpt) REVERT: N 65 HIS cc_start: 0.6814 (p90) cc_final: 0.6581 (p90) REVERT: B 67 TRP cc_start: 0.7814 (m100) cc_final: 0.7028 (m100) REVERT: B 72 LEU cc_start: 0.8828 (mt) cc_final: 0.8515 (tt) REVERT: B 74 GLN cc_start: 0.8595 (mt0) cc_final: 0.8259 (mt0) REVERT: B 76 ILE cc_start: 0.8577 (tp) cc_final: 0.8267 (tp) REVERT: B 113 ASN cc_start: 0.8727 (m-40) cc_final: 0.8486 (m110) REVERT: B 118 TYR cc_start: 0.7701 (t80) cc_final: 0.7348 (t80) REVERT: B 131 PHE cc_start: 0.8473 (m-10) cc_final: 0.8257 (m-10) REVERT: B 148 TRP cc_start: 0.8764 (t60) cc_final: 0.8283 (t60) REVERT: B 150 LYS cc_start: 0.9296 (mttm) cc_final: 0.9078 (mmmm) REVERT: B 153 THR cc_start: 0.8972 (p) cc_final: 0.8661 (p) REVERT: B 154 LYS cc_start: 0.9124 (mmmm) cc_final: 0.8864 (mmmm) REVERT: B 157 LYS cc_start: 0.8923 (mmtp) cc_final: 0.8467 (mmtp) REVERT: B 158 LEU cc_start: 0.9165 (mm) cc_final: 0.8814 (pp) REVERT: B 159 TYR cc_start: 0.8264 (m-10) cc_final: 0.7681 (m-80) REVERT: B 163 GLU cc_start: 0.8316 (tp30) cc_final: 0.7817 (tp30) REVERT: B 196 GLU cc_start: 0.8638 (tt0) cc_final: 0.7841 (tt0) REVERT: B 212 LYS cc_start: 0.9111 (tmtt) cc_final: 0.8864 (tmtt) REVERT: B 220 GLN cc_start: 0.8638 (pt0) cc_final: 0.8429 (pt0) REVERT: B 238 ARG cc_start: 0.8681 (mmp-170) cc_final: 0.7770 (mmp-170) REVERT: B 243 LYS cc_start: 0.8680 (ttmm) cc_final: 0.8441 (ttmm) REVERT: B 251 PHE cc_start: 0.7329 (m-80) cc_final: 0.7128 (m-80) REVERT: B 257 ASP cc_start: 0.8788 (m-30) cc_final: 0.8420 (m-30) REVERT: B 258 PHE cc_start: 0.8201 (m-80) cc_final: 0.7723 (m-80) REVERT: B 259 PHE cc_start: 0.8550 (t80) cc_final: 0.8308 (t80) REVERT: B 260 GLU cc_start: 0.8331 (pt0) cc_final: 0.7832 (pt0) REVERT: B 264 ASN cc_start: 0.8795 (m-40) cc_final: 0.8271 (m-40) REVERT: B 267 GLU cc_start: 0.8269 (mt-10) cc_final: 0.7841 (mt-10) REVERT: B 276 CYS cc_start: 0.9187 (m) cc_final: 0.8969 (m) REVERT: B 278 LYS cc_start: 0.8440 (tttp) cc_final: 0.8008 (tttp) REVERT: B 285 MET cc_start: 0.8383 (mtt) cc_final: 0.8148 (mtt) REVERT: B 287 MET cc_start: 0.8004 (ptm) cc_final: 0.7711 (ptm) REVERT: B 300 LYS cc_start: 0.9257 (mmmt) cc_final: 0.8758 (mmmt) REVERT: B 303 LYS cc_start: 0.8962 (ptpt) cc_final: 0.8416 (ptpt) REVERT: B 311 MET cc_start: 0.8680 (mmp) cc_final: 0.8164 (mmm) REVERT: B 313 ASN cc_start: 0.8860 (m-40) cc_final: 0.8595 (p0) REVERT: B 314 LEU cc_start: 0.9162 (tt) cc_final: 0.8412 (tt) REVERT: B 325 GLU cc_start: 0.8669 (tp30) cc_final: 0.7496 (tp30) REVERT: B 328 LYS cc_start: 0.9532 (mtpp) cc_final: 0.8836 (mtpp) REVERT: B 329 ILE cc_start: 0.9326 (mm) cc_final: 0.8536 (mm) REVERT: B 331 LYS cc_start: 0.9536 (pptt) cc_final: 0.9239 (pptt) REVERT: B 338 MET cc_start: 0.7148 (mtm) cc_final: 0.6434 (mtm) REVERT: B 340 ASP cc_start: 0.9195 (t70) cc_final: 0.8948 (t0) REVERT: B 342 PHE cc_start: 0.8371 (m-80) cc_final: 0.7987 (m-80) REVERT: B 345 GLU cc_start: 0.8637 (pm20) cc_final: 0.8423 (pm20) REVERT: B 348 GLU cc_start: 0.8860 (mp0) cc_final: 0.8484 (mp0) REVERT: B 352 ARG cc_start: 0.8587 (ttm170) cc_final: 0.8210 (ttm110) REVERT: B 364 LYS cc_start: 0.8921 (ttpp) cc_final: 0.8595 (ttpp) REVERT: B 369 ILE cc_start: 0.8456 (tp) cc_final: 0.7640 (tp) REVERT: B 371 ILE cc_start: 0.8845 (mt) cc_final: 0.8399 (mm) REVERT: B 377 GLU cc_start: 0.8356 (mm-30) cc_final: 0.8007 (mm-30) REVERT: B 381 ASP cc_start: 0.8204 (p0) cc_final: 0.7806 (p0) REVERT: B 388 LEU cc_start: 0.8933 (mm) cc_final: 0.8636 (mm) REVERT: B 391 GLN cc_start: 0.8724 (tm-30) cc_final: 0.8167 (tm-30) REVERT: B 395 ASP cc_start: 0.8529 (m-30) cc_final: 0.8073 (m-30) REVERT: B 410 GLU cc_start: 0.8107 (pt0) cc_final: 0.7749 (pt0) REVERT: B 414 GLN cc_start: 0.7873 (pm20) cc_final: 0.7505 (pm20) REVERT: B 425 ASP cc_start: 0.7999 (m-30) cc_final: 0.7715 (m-30) REVERT: B 426 LYS cc_start: 0.9051 (mttm) cc_final: 0.8529 (mttm) REVERT: B 427 TRP cc_start: 0.8835 (t60) cc_final: 0.8400 (t60) REVERT: B 435 ASN cc_start: 0.7460 (p0) cc_final: 0.7137 (p0) REVERT: B 442 LEU cc_start: 0.8278 (tt) cc_final: 0.8004 (tt) outliers start: 2 outliers final: 0 residues processed: 1392 average time/residue: 0.1948 time to fit residues: 416.8389 Evaluate side-chains 1343 residues out of total 3257 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1343 time to evaluate : 0.995 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 57 optimal weight: 0.9980 chunk 172 optimal weight: 0.8980 chunk 170 optimal weight: 0.7980 chunk 255 optimal weight: 3.9990 chunk 168 optimal weight: 3.9990 chunk 202 optimal weight: 3.9990 chunk 98 optimal weight: 0.8980 chunk 34 optimal weight: 0.9990 chunk 332 optimal weight: 6.9990 chunk 106 optimal weight: 2.9990 chunk 271 optimal weight: 1.9990 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 368 GLN C 109 ASN C 282 HIS C 340 HIS D 122 ASN ** D 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 300 ASN G 150 GLN H 51 ASN I 192 ASN I 509 GLN ** I 520 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 280 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3857 r_free = 0.3857 target = 0.125054 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3399 r_free = 0.3399 target = 0.091963 restraints weight = 77335.089| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3455 r_free = 0.3455 target = 0.095360 restraints weight = 48810.824| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3493 r_free = 0.3493 target = 0.097725 restraints weight = 34394.973| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 27)----------------| | r_work = 0.3519 r_free = 0.3519 target = 0.099370 restraints weight = 26317.425| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.3537 r_free = 0.3537 target = 0.100585 restraints weight = 21569.065| |-----------------------------------------------------------------------------| r_work (final): 0.3516 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7523 moved from start: 0.3325 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.162 29362 Z= 0.131 Angle : 0.632 21.643 39737 Z= 0.326 Chirality : 0.041 0.481 4563 Planarity : 0.004 0.074 5073 Dihedral : 4.722 54.405 3954 Min Nonbonded Distance : 2.197 Molprobity Statistics. All-atom Clashscore : 8.11 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.57 % Favored : 95.40 % Rotamer: Outliers : 0.06 % Allowed : 1.52 % Favored : 98.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.96 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.69 (0.14), residues: 3589 helix: 1.50 (0.11), residues: 2271 sheet: -0.31 (0.35), residues: 221 loop : -1.62 (0.18), residues: 1097 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG M 308 TYR 0.047 0.001 TYR F 241 PHE 0.024 0.001 PHE I 303 TRP 0.031 0.001 TRP F 124 HIS 0.007 0.001 HIS I 143 Details of bonding type rmsd covalent geometry : bond 0.00283 (29358) covalent geometry : angle 0.62272 (39733) SS BOND : bond 0.00197 ( 2) SS BOND : angle 10.99285 ( 4) hydrogen bonds : bond 0.03829 ( 1682) hydrogen bonds : angle 4.36690 ( 4944) metal coordination : bond 0.00248 ( 2) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1368 residues out of total 3257 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1366 time to evaluate : 0.981 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 45 GLU cc_start: 0.8546 (tp30) cc_final: 0.8332 (tp30) REVERT: A 55 MET cc_start: 0.8731 (tmm) cc_final: 0.6846 (tmm) REVERT: A 56 ARG cc_start: 0.8764 (ptm-80) cc_final: 0.8215 (ptm-80) REVERT: A 58 GLU cc_start: 0.9133 (mp0) cc_final: 0.8721 (mp0) REVERT: A 59 ARG cc_start: 0.8565 (mmt90) cc_final: 0.7952 (mmt90) REVERT: A 61 GLN cc_start: 0.9358 (tm-30) cc_final: 0.9064 (tm-30) REVERT: A 91 TYR cc_start: 0.8939 (t80) cc_final: 0.8092 (t80) REVERT: A 95 HIS cc_start: 0.8908 (t-90) cc_final: 0.8552 (t-90) REVERT: A 96 ARG cc_start: 0.9387 (ppt170) cc_final: 0.8954 (ttp80) REVERT: A 97 LYS cc_start: 0.9363 (tttt) cc_final: 0.9023 (tttt) REVERT: A 100 GLU cc_start: 0.9102 (pt0) cc_final: 0.8740 (mt-10) REVERT: A 136 LYS cc_start: 0.9327 (mmtt) cc_final: 0.9001 (mmtt) REVERT: A 141 LYS cc_start: 0.9241 (ptpp) cc_final: 0.8939 (pttm) REVERT: A 142 LEU cc_start: 0.9020 (tp) cc_final: 0.8773 (tp) REVERT: A 143 GLU cc_start: 0.9012 (mt-10) cc_final: 0.8552 (mm-30) REVERT: A 144 LYS cc_start: 0.9444 (pttp) cc_final: 0.9144 (pttt) REVERT: A 145 LEU cc_start: 0.9245 (mt) cc_final: 0.8813 (pp) REVERT: A 149 LEU cc_start: 0.9006 (tt) cc_final: 0.8194 (tt) REVERT: A 150 LYS cc_start: 0.8491 (mppt) cc_final: 0.7821 (mppt) REVERT: A 153 LYS cc_start: 0.9259 (pttp) cc_final: 0.8911 (pttp) REVERT: A 162 ARG cc_start: 0.8004 (ptp-170) cc_final: 0.7436 (ptm160) REVERT: A 202 CYS cc_start: 0.8576 (m) cc_final: 0.8258 (m) REVERT: A 204 ASN cc_start: 0.8685 (m110) cc_final: 0.8330 (m110) REVERT: A 209 SER cc_start: 0.9066 (m) cc_final: 0.8629 (p) REVERT: A 221 TYR cc_start: 0.8710 (m-10) cc_final: 0.8099 (m-80) REVERT: A 257 GLU cc_start: 0.7633 (tm-30) cc_final: 0.7387 (tm-30) REVERT: A 265 GLN cc_start: 0.6979 (tp-100) cc_final: 0.6483 (tp-100) REVERT: A 288 ASN cc_start: 0.8626 (m110) cc_final: 0.8235 (m110) REVERT: A 300 THR cc_start: 0.7856 (t) cc_final: 0.7589 (p) REVERT: A 304 GLN cc_start: 0.8474 (tp40) cc_final: 0.8024 (tm-30) REVERT: A 305 GLU cc_start: 0.8677 (mt-10) cc_final: 0.8141 (mt-10) REVERT: A 309 ASN cc_start: 0.8073 (m-40) cc_final: 0.7586 (m-40) REVERT: A 311 ILE cc_start: 0.9277 (mm) cc_final: 0.9015 (pt) REVERT: A 325 GLN cc_start: 0.8699 (mp10) cc_final: 0.8215 (mp10) REVERT: A 328 ASP cc_start: 0.8857 (m-30) cc_final: 0.8269 (t70) REVERT: A 343 LYS cc_start: 0.9093 (ptpp) cc_final: 0.8790 (ptpp) REVERT: A 347 GLU cc_start: 0.8497 (mp0) cc_final: 0.8295 (mp0) REVERT: A 353 LEU cc_start: 0.8388 (mt) cc_final: 0.7846 (pp) REVERT: A 363 ARG cc_start: 0.8645 (ttm-80) cc_final: 0.8027 (ttm-80) REVERT: A 371 ASN cc_start: 0.7692 (m-40) cc_final: 0.7428 (m110) REVERT: A 386 MET cc_start: 0.8258 (mmp) cc_final: 0.7738 (mmp) REVERT: A 393 PHE cc_start: 0.8811 (m-80) cc_final: 0.8035 (m-80) REVERT: A 401 GLU cc_start: 0.8452 (pt0) cc_final: 0.7953 (pp20) REVERT: A 410 GLU cc_start: 0.7954 (tm-30) cc_final: 0.7562 (tm-30) REVERT: A 414 SER cc_start: 0.8059 (t) cc_final: 0.7829 (t) REVERT: A 422 LYS cc_start: 0.8378 (mmpt) cc_final: 0.7718 (mmpt) REVERT: A 423 ILE cc_start: 0.7654 (mt) cc_final: 0.7453 (mt) REVERT: A 424 LEU cc_start: 0.7378 (tp) cc_final: 0.6910 (pt) REVERT: A 425 TYR cc_start: 0.8023 (m-80) cc_final: 0.7816 (m-80) REVERT: A 430 ASP cc_start: 0.8465 (t0) cc_final: 0.8033 (t0) REVERT: A 437 GLU cc_start: 0.8409 (mt-10) cc_final: 0.8020 (mt-10) REVERT: A 438 LYS cc_start: 0.8989 (mmmm) cc_final: 0.8779 (mtpp) REVERT: A 442 MET cc_start: 0.8346 (tmm) cc_final: 0.7842 (tmm) REVERT: A 444 LYS cc_start: 0.8560 (tttm) cc_final: 0.7890 (tttm) REVERT: A 447 GLN cc_start: 0.8551 (mt0) cc_final: 0.7820 (mt0) REVERT: A 448 ARG cc_start: 0.8656 (ttm-80) cc_final: 0.7980 (ttm-80) REVERT: A 449 ARG cc_start: 0.8545 (mmm-85) cc_final: 0.7340 (mtp85) REVERT: A 453 MET cc_start: 0.7901 (tmm) cc_final: 0.7428 (tmm) REVERT: A 454 MET cc_start: 0.7968 (mmm) cc_final: 0.7492 (mmm) REVERT: A 456 ARG cc_start: 0.8860 (ttt90) cc_final: 0.8049 (tpp80) REVERT: A 467 LYS cc_start: 0.8453 (tptt) cc_final: 0.7975 (tptt) REVERT: C 15 LEU cc_start: 0.8795 (mt) cc_final: 0.8470 (tt) REVERT: C 21 MET cc_start: 0.7872 (ttm) cc_final: 0.7420 (ttm) REVERT: C 65 LYS cc_start: 0.8622 (mtmt) cc_final: 0.8376 (mtmm) REVERT: C 74 PHE cc_start: 0.8410 (t80) cc_final: 0.8209 (t80) REVERT: C 80 GLN cc_start: 0.8987 (mt0) cc_final: 0.8594 (mt0) REVERT: C 82 GLN cc_start: 0.8403 (tm-30) cc_final: 0.7980 (tm-30) REVERT: C 91 GLU cc_start: 0.8138 (pp20) cc_final: 0.7689 (pm20) REVERT: C 94 ARG cc_start: 0.8400 (mmt180) cc_final: 0.8148 (mmt180) REVERT: C 100 PHE cc_start: 0.8315 (t80) cc_final: 0.7878 (t80) REVERT: C 106 GLN cc_start: 0.8446 (mm-40) cc_final: 0.8211 (mm-40) REVERT: C 115 LYS cc_start: 0.9095 (mttm) cc_final: 0.8837 (mmtm) REVERT: C 124 LEU cc_start: 0.8829 (mt) cc_final: 0.8576 (mt) REVERT: C 126 GLN cc_start: 0.8776 (mt0) cc_final: 0.8284 (mt0) REVERT: C 133 MET cc_start: 0.8458 (mmp) cc_final: 0.7938 (mmp) REVERT: C 155 PHE cc_start: 0.8325 (m-10) cc_final: 0.7896 (m-10) REVERT: C 156 LYS cc_start: 0.8925 (tptt) cc_final: 0.8695 (tptp) REVERT: C 165 ASP cc_start: 0.8124 (m-30) cc_final: 0.7541 (m-30) REVERT: C 186 TYR cc_start: 0.8536 (t80) cc_final: 0.8285 (t80) REVERT: C 190 MET cc_start: 0.8070 (mtp) cc_final: 0.7455 (mtp) REVERT: C 193 THR cc_start: 0.8419 (m) cc_final: 0.8061 (m) REVERT: C 206 GLU cc_start: 0.8275 (tt0) cc_final: 0.7995 (tt0) REVERT: C 219 ILE cc_start: 0.8913 (mt) cc_final: 0.8706 (mp) REVERT: C 227 TYR cc_start: 0.8665 (t80) cc_final: 0.8064 (t80) REVERT: C 232 LEU cc_start: 0.8874 (mt) cc_final: 0.8536 (mt) REVERT: C 235 LEU cc_start: 0.8876 (mm) cc_final: 0.8666 (mm) REVERT: C 239 GLN cc_start: 0.8900 (tp-100) cc_final: 0.8288 (tp-100) REVERT: C 240 GLN cc_start: 0.8717 (tp40) cc_final: 0.8419 (tp40) REVERT: C 243 LYS cc_start: 0.8802 (tttp) cc_final: 0.8505 (tttp) REVERT: C 244 TYR cc_start: 0.8565 (p90) cc_final: 0.7989 (p90) REVERT: C 247 GLN cc_start: 0.8115 (pm20) cc_final: 0.7513 (pm20) REVERT: C 251 ARG cc_start: 0.8462 (mtp-110) cc_final: 0.7106 (mtp-110) REVERT: C 252 PHE cc_start: 0.8622 (m-10) cc_final: 0.7554 (m-10) REVERT: C 254 LYS cc_start: 0.8558 (mtpp) cc_final: 0.7651 (mmmm) REVERT: C 258 ASN cc_start: 0.8147 (p0) cc_final: 0.7855 (p0) REVERT: C 261 HIS cc_start: 0.7257 (m-70) cc_final: 0.6182 (m-70) REVERT: C 265 GLN cc_start: 0.8978 (tt0) cc_final: 0.8740 (tt0) REVERT: C 274 GLU cc_start: 0.8435 (mm-30) cc_final: 0.8123 (mm-30) REVERT: C 276 ARG cc_start: 0.8750 (ttm-80) cc_final: 0.8291 (ttm-80) REVERT: C 282 HIS cc_start: 0.8370 (m-70) cc_final: 0.7581 (m170) REVERT: C 286 PHE cc_start: 0.8830 (m-80) cc_final: 0.8552 (m-10) REVERT: C 294 LEU cc_start: 0.8634 (mp) cc_final: 0.8259 (mt) REVERT: C 297 GLN cc_start: 0.8750 (mt0) cc_final: 0.8482 (mt0) REVERT: C 305 LYS cc_start: 0.9337 (tttt) cc_final: 0.8822 (tttt) REVERT: C 308 GLN cc_start: 0.8952 (tp-100) cc_final: 0.8359 (tp-100) REVERT: C 309 ARG cc_start: 0.8828 (ttm170) cc_final: 0.8603 (ttm170) REVERT: C 310 LEU cc_start: 0.9031 (mt) cc_final: 0.8796 (mt) REVERT: C 312 LYS cc_start: 0.8793 (tppp) cc_final: 0.8209 (tppp) REVERT: C 320 GLN cc_start: 0.8751 (tp40) cc_final: 0.8513 (tp40) REVERT: C 321 ASP cc_start: 0.8434 (m-30) cc_final: 0.8183 (m-30) REVERT: C 333 GLU cc_start: 0.8355 (mp0) cc_final: 0.8039 (mp0) REVERT: C 340 HIS cc_start: 0.8272 (OUTLIER) cc_final: 0.7624 (m-70) REVERT: C 341 MET cc_start: 0.7657 (mmm) cc_final: 0.6879 (mmm) REVERT: C 343 GLU cc_start: 0.8432 (pt0) cc_final: 0.7908 (pp20) REVERT: C 346 GLU cc_start: 0.7919 (mt-10) cc_final: 0.6703 (mt-10) REVERT: C 354 LYS cc_start: 0.9104 (ttmm) cc_final: 0.8739 (ttmm) REVERT: C 355 ASP cc_start: 0.8831 (m-30) cc_final: 0.8603 (m-30) REVERT: C 361 HIS cc_start: 0.7007 (m-70) cc_final: 0.6752 (m90) REVERT: C 365 GLU cc_start: 0.8423 (tp30) cc_final: 0.7622 (tp30) REVERT: C 367 TYR cc_start: 0.8261 (m-80) cc_final: 0.7847 (m-80) REVERT: C 378 GLN cc_start: 0.7945 (mm-40) cc_final: 0.7463 (mm-40) REVERT: C 379 GLU cc_start: 0.8361 (mm-30) cc_final: 0.8003 (mm-30) REVERT: C 384 ILE cc_start: 0.8112 (mt) cc_final: 0.7887 (mt) REVERT: C 388 GLU cc_start: 0.8190 (mm-30) cc_final: 0.7832 (mm-30) REVERT: C 404 VAL cc_start: 0.9018 (t) cc_final: 0.8761 (t) REVERT: D 181 GLU cc_start: 0.8588 (pm20) cc_final: 0.8297 (pm20) REVERT: D 185 ILE cc_start: 0.9086 (mm) cc_final: 0.8720 (mt) REVERT: D 188 LYS cc_start: 0.9205 (mttt) cc_final: 0.8859 (mttt) REVERT: D 197 TYR cc_start: 0.7223 (t80) cc_final: 0.6803 (t80) REVERT: D 203 GLU cc_start: 0.8565 (mp0) cc_final: 0.8245 (mp0) REVERT: D 210 GLU cc_start: 0.8515 (mt-10) cc_final: 0.8090 (mt-10) REVERT: D 231 HIS cc_start: 0.9056 (m-70) cc_final: 0.8743 (m-70) REVERT: D 242 ARG cc_start: 0.8927 (ttt180) cc_final: 0.8270 (ttm170) REVERT: D 250 PHE cc_start: 0.8396 (t80) cc_final: 0.8037 (t80) REVERT: D 253 GLU cc_start: 0.8648 (pp20) cc_final: 0.8304 (pm20) REVERT: D 261 TYR cc_start: 0.7826 (t80) cc_final: 0.7317 (t80) REVERT: D 264 LEU cc_start: 0.9144 (tp) cc_final: 0.8884 (tp) REVERT: D 277 GLN cc_start: 0.8419 (pm20) cc_final: 0.8174 (pm20) REVERT: D 281 PHE cc_start: 0.8890 (t80) cc_final: 0.8295 (t80) REVERT: D 286 MET cc_start: 0.8422 (mtm) cc_final: 0.7926 (mmp) REVERT: D 302 ARG cc_start: 0.8982 (mmm-85) cc_final: 0.8410 (mmm160) REVERT: D 306 GLU cc_start: 0.8723 (mt-10) cc_final: 0.8094 (mm-30) REVERT: D 314 LYS cc_start: 0.9079 (mttp) cc_final: 0.8758 (mtpp) REVERT: D 316 TYR cc_start: 0.8251 (m-10) cc_final: 0.7620 (m-10) REVERT: D 318 ASN cc_start: 0.7946 (p0) cc_final: 0.6952 (p0) REVERT: D 319 ILE cc_start: 0.7604 (tt) cc_final: 0.7374 (tp) REVERT: D 322 GLU cc_start: 0.8721 (mp0) cc_final: 0.8500 (mp0) REVERT: D 329 GLU cc_start: 0.7763 (mp0) cc_final: 0.7288 (mp0) REVERT: D 334 LYS cc_start: 0.8817 (tttp) cc_final: 0.8546 (tttp) REVERT: D 337 LYS cc_start: 0.8727 (tppp) cc_final: 0.8521 (tppp) REVERT: D 344 THR cc_start: 0.8758 (t) cc_final: 0.8519 (t) REVERT: D 345 GLU cc_start: 0.7976 (pt0) cc_final: 0.7714 (pt0) REVERT: D 353 ASP cc_start: 0.6124 (t0) cc_final: 0.5750 (t0) REVERT: D 354 GLN cc_start: 0.7939 (tt0) cc_final: 0.7678 (pt0) REVERT: D 370 TRP cc_start: 0.8735 (t60) cc_final: 0.8249 (t60) REVERT: D 374 ILE cc_start: 0.8442 (mt) cc_final: 0.8180 (mt) REVERT: D 380 GLN cc_start: 0.8908 (mt0) cc_final: 0.8687 (mt0) REVERT: D 383 ASN cc_start: 0.7782 (m-40) cc_final: 0.7280 (m-40) REVERT: D 386 GLU cc_start: 0.8590 (tm-30) cc_final: 0.8344 (tm-30) REVERT: E 26 ASP cc_start: 0.8649 (p0) cc_final: 0.6793 (t0) REVERT: E 29 TYR cc_start: 0.7979 (m-80) cc_final: 0.7519 (m-80) REVERT: E 30 LYS cc_start: 0.8326 (mmmt) cc_final: 0.7662 (mmmt) REVERT: E 36 GLN cc_start: 0.9111 (mm-40) cc_final: 0.8902 (mt0) REVERT: E 37 GLN cc_start: 0.9306 (mm110) cc_final: 0.8983 (mm-40) REVERT: E 52 PHE cc_start: 0.7976 (m-80) cc_final: 0.7050 (m-80) REVERT: E 62 LEU cc_start: 0.8808 (tp) cc_final: 0.8564 (tp) REVERT: E 64 LYS cc_start: 0.8325 (mtmt) cc_final: 0.7867 (mtmt) REVERT: E 76 GLU cc_start: 0.7330 (mp0) cc_final: 0.7014 (mp0) REVERT: E 82 LEU cc_start: 0.7858 (mt) cc_final: 0.7501 (mt) REVERT: E 93 MET cc_start: 0.8353 (mmm) cc_final: 0.6606 (tmm) REVERT: E 115 GLU cc_start: 0.8471 (tp30) cc_final: 0.8002 (tp30) REVERT: E 122 GLU cc_start: 0.8247 (tm-30) cc_final: 0.7718 (tm-30) REVERT: E 134 ILE cc_start: 0.8079 (tt) cc_final: 0.7702 (mt) REVERT: E 208 LEU cc_start: 0.8868 (tp) cc_final: 0.8667 (tp) REVERT: E 220 GLN cc_start: 0.7796 (mp10) cc_final: 0.7243 (mp10) REVERT: E 221 TYR cc_start: 0.7764 (p90) cc_final: 0.7418 (p90) REVERT: E 222 TYR cc_start: 0.7168 (p90) cc_final: 0.6824 (p90) REVERT: E 224 LEU cc_start: 0.8564 (mm) cc_final: 0.8275 (tp) REVERT: E 230 LYS cc_start: 0.8745 (ptmt) cc_final: 0.7362 (ptmt) REVERT: E 234 ASP cc_start: 0.8067 (t0) cc_final: 0.7161 (t0) REVERT: E 238 LEU cc_start: 0.7923 (mt) cc_final: 0.7206 (mt) REVERT: E 239 GLU cc_start: 0.7944 (tp30) cc_final: 0.7382 (tp30) REVERT: E 245 TYR cc_start: 0.6511 (t80) cc_final: 0.5913 (t80) REVERT: E 248 ASN cc_start: 0.8246 (m110) cc_final: 0.7829 (m110) REVERT: E 249 THR cc_start: 0.8264 (m) cc_final: 0.7947 (p) REVERT: E 250 LEU cc_start: 0.8682 (mt) cc_final: 0.8384 (mt) REVERT: E 272 LYS cc_start: 0.8861 (mttp) cc_final: 0.8256 (mmtt) REVERT: E 274 GLU cc_start: 0.8294 (tm-30) cc_final: 0.7919 (tm-30) REVERT: E 275 GLN cc_start: 0.8597 (tm-30) cc_final: 0.8005 (tm-30) REVERT: E 299 LYS cc_start: 0.8879 (mttm) cc_final: 0.8450 (mttm) REVERT: E 308 CYS cc_start: 0.8763 (m) cc_final: 0.8494 (m) REVERT: E 309 LYS cc_start: 0.8999 (ttmm) cc_final: 0.8560 (ttmm) REVERT: E 315 ILE cc_start: 0.8878 (mm) cc_final: 0.7837 (tp) REVERT: E 316 HIS cc_start: 0.9025 (m90) cc_final: 0.8119 (m-70) REVERT: E 318 LEU cc_start: 0.8553 (tp) cc_final: 0.8299 (tp) REVERT: E 319 MET cc_start: 0.8282 (mtm) cc_final: 0.7484 (mtm) REVERT: E 321 GLN cc_start: 0.8807 (mm-40) cc_final: 0.8191 (mm-40) REVERT: E 323 ILE cc_start: 0.8890 (mt) cc_final: 0.8434 (mt) REVERT: E 324 LYS cc_start: 0.9226 (mtmt) cc_final: 0.8561 (mtmm) REVERT: E 326 LYS cc_start: 0.8801 (mttt) cc_final: 0.8516 (mttt) REVERT: E 329 ASN cc_start: 0.6625 (m-40) cc_final: 0.5940 (m-40) REVERT: F 49 LEU cc_start: 0.8577 (tp) cc_final: 0.8315 (pp) REVERT: F 82 GLU cc_start: 0.7358 (pm20) cc_final: 0.6880 (pm20) REVERT: F 84 MET cc_start: 0.7519 (mpp) cc_final: 0.7236 (mpp) REVERT: F 101 ASP cc_start: 0.8569 (t0) cc_final: 0.8269 (t0) REVERT: F 103 GLU cc_start: 0.8620 (pm20) cc_final: 0.8376 (pm20) REVERT: F 104 TYR cc_start: 0.8710 (t80) cc_final: 0.8288 (t80) REVERT: F 106 TYR cc_start: 0.8768 (m-10) cc_final: 0.8480 (m-80) REVERT: F 107 THR cc_start: 0.9275 (p) cc_final: 0.8815 (p) REVERT: F 108 LYS cc_start: 0.9091 (mmpt) cc_final: 0.8312 (mmtt) REVERT: F 109 GLU cc_start: 0.9013 (tt0) cc_final: 0.8421 (tp30) REVERT: F 111 GLN cc_start: 0.9285 (tt0) cc_final: 0.8293 (tp40) REVERT: F 113 LYS cc_start: 0.8551 (mmpt) cc_final: 0.8216 (tppt) REVERT: F 116 PHE cc_start: 0.8399 (m-80) cc_final: 0.7892 (m-80) REVERT: F 119 LEU cc_start: 0.8329 (mm) cc_final: 0.7635 (mm) REVERT: F 122 LEU cc_start: 0.8060 (mt) cc_final: 0.7704 (mt) REVERT: F 125 TYR cc_start: 0.7803 (p90) cc_final: 0.7446 (p90) REVERT: F 139 HIS cc_start: 0.8727 (t-90) cc_final: 0.8214 (t-90) REVERT: F 151 PHE cc_start: 0.8094 (t80) cc_final: 0.7084 (t80) REVERT: F 153 LYS cc_start: 0.6781 (ttmm) cc_final: 0.6447 (ttpp) REVERT: F 196 GLU cc_start: 0.8129 (mp0) cc_final: 0.7748 (mp0) REVERT: F 202 HIS cc_start: 0.9163 (t-90) cc_final: 0.8933 (t-90) REVERT: F 216 THR cc_start: 0.8620 (p) cc_final: 0.8416 (p) REVERT: F 219 GLU cc_start: 0.8475 (tp30) cc_final: 0.8029 (tp30) REVERT: F 229 LYS cc_start: 0.8449 (mtpp) cc_final: 0.7887 (mtpp) REVERT: F 232 HIS cc_start: 0.8918 (t70) cc_final: 0.7772 (t70) REVERT: F 236 LYS cc_start: 0.8871 (mmpt) cc_final: 0.8093 (mmpt) REVERT: F 239 LEU cc_start: 0.9121 (tp) cc_final: 0.8583 (tp) REVERT: F 240 GLU cc_start: 0.8648 (mm-30) cc_final: 0.8089 (mm-30) REVERT: F 241 TYR cc_start: 0.8780 (t80) cc_final: 0.8334 (t80) REVERT: F 243 LYS cc_start: 0.9050 (mtpt) cc_final: 0.8432 (mtpt) REVERT: F 256 ILE cc_start: 0.9091 (mt) cc_final: 0.8887 (mt) REVERT: F 274 LYS cc_start: 0.7712 (ptmt) cc_final: 0.7350 (mmtm) REVERT: F 276 LYS cc_start: 0.8637 (mttp) cc_final: 0.8171 (mttt) REVERT: F 278 ASP cc_start: 0.8237 (m-30) cc_final: 0.7922 (m-30) REVERT: F 283 CYS cc_start: 0.9113 (m) cc_final: 0.8811 (p) REVERT: F 288 LEU cc_start: 0.8721 (tp) cc_final: 0.8517 (tp) REVERT: F 296 THR cc_start: 0.8633 (p) cc_final: 0.8420 (p) REVERT: F 303 ASN cc_start: 0.8630 (t0) cc_final: 0.8427 (t0) REVERT: F 307 ASN cc_start: 0.8329 (m-40) cc_final: 0.7876 (m-40) REVERT: G 14 GLN cc_start: 0.8658 (mp10) cc_final: 0.8392 (mp-120) REVERT: G 65 GLN cc_start: 0.8906 (mt0) cc_final: 0.8427 (mt0) REVERT: G 68 ASN cc_start: 0.8737 (m110) cc_final: 0.8493 (m110) REVERT: G 93 GLN cc_start: 0.9225 (pt0) cc_final: 0.9017 (pt0) REVERT: G 94 ASN cc_start: 0.9000 (m-40) cc_final: 0.8506 (m-40) REVERT: G 96 LEU cc_start: 0.9094 (tp) cc_final: 0.8891 (tp) REVERT: G 97 LYS cc_start: 0.8975 (mmtp) cc_final: 0.8416 (mmmt) REVERT: G 98 HIS cc_start: 0.8863 (m-70) cc_final: 0.8165 (m-70) REVERT: G 107 ARG cc_start: 0.8177 (ptp-170) cc_final: 0.7846 (ptp-170) REVERT: G 108 MET cc_start: 0.7076 (ttm) cc_final: 0.6398 (ttm) REVERT: G 111 ILE cc_start: 0.8432 (mt) cc_final: 0.8075 (tp) REVERT: G 113 TYR cc_start: 0.7961 (m-80) cc_final: 0.7569 (m-80) REVERT: G 115 VAL cc_start: 0.8327 (m) cc_final: 0.7960 (m) REVERT: G 118 LYS cc_start: 0.9170 (ttpp) cc_final: 0.8962 (ttpp) REVERT: G 122 MET cc_start: 0.7627 (ttm) cc_final: 0.7194 (ttm) REVERT: G 126 ARG cc_start: 0.7917 (tpm170) cc_final: 0.7432 (tpm170) REVERT: G 128 LEU cc_start: 0.8962 (tp) cc_final: 0.8373 (tp) REVERT: G 129 GLU cc_start: 0.8761 (mm-30) cc_final: 0.7405 (mm-30) REVERT: G 142 GLN cc_start: 0.8439 (mp10) cc_final: 0.7630 (mp10) REVERT: G 145 LEU cc_start: 0.8261 (mp) cc_final: 0.7839 (mp) REVERT: G 147 GLN cc_start: 0.7370 (mp10) cc_final: 0.6610 (mp10) REVERT: G 150 GLN cc_start: 0.8358 (mm-40) cc_final: 0.8088 (mp10) REVERT: G 151 LEU cc_start: 0.6911 (mm) cc_final: 0.6627 (mm) REVERT: G 156 PHE cc_start: 0.8471 (t80) cc_final: 0.7726 (t80) REVERT: G 158 ILE cc_start: 0.8390 (mm) cc_final: 0.8182 (mm) REVERT: G 176 GLU cc_start: 0.8387 (tt0) cc_final: 0.7917 (tt0) REVERT: G 186 LEU cc_start: 0.8572 (tp) cc_final: 0.8097 (tp) REVERT: G 188 ILE cc_start: 0.9064 (mt) cc_final: 0.8801 (mt) REVERT: G 189 GLU cc_start: 0.9075 (mt-10) cc_final: 0.8767 (mt-10) REVERT: G 190 GLN cc_start: 0.8774 (mt0) cc_final: 0.7697 (mt0) REVERT: G 194 ARG cc_start: 0.8722 (mtp85) cc_final: 0.8257 (mtp-110) REVERT: G 196 ASN cc_start: 0.8995 (m110) cc_final: 0.8747 (m110) REVERT: G 198 TYR cc_start: 0.8161 (t80) cc_final: 0.7529 (t80) REVERT: G 199 LYS cc_start: 0.8940 (tttp) cc_final: 0.8434 (tttp) REVERT: G 206 GLN cc_start: 0.8901 (tp-100) cc_final: 0.8683 (tp-100) REVERT: G 212 GLU cc_start: 0.8764 (tt0) cc_final: 0.8369 (tt0) REVERT: G 218 LYS cc_start: 0.9468 (tptp) cc_final: 0.9108 (tptp) REVERT: H 14 LYS cc_start: 0.8703 (ttmt) cc_final: 0.8312 (ttmt) REVERT: H 22 ASN cc_start: 0.8707 (m-40) cc_final: 0.8431 (m-40) REVERT: H 23 GLN cc_start: 0.8919 (mt0) cc_final: 0.8417 (mt0) REVERT: H 39 GLN cc_start: 0.9285 (mp10) cc_final: 0.8934 (mp10) REVERT: H 57 TRP cc_start: 0.8760 (t-100) cc_final: 0.8122 (t-100) REVERT: H 106 MET cc_start: 0.8670 (tmm) cc_final: 0.8354 (tmm) REVERT: H 107 GLU cc_start: 0.8983 (mt-10) cc_final: 0.8378 (mt-10) REVERT: H 154 GLN cc_start: 0.7968 (mt0) cc_final: 0.7331 (mm-40) REVERT: H 161 MET cc_start: 0.7695 (tpp) cc_final: 0.7270 (mmm) REVERT: H 196 GLN cc_start: 0.8461 (mp10) cc_final: 0.8063 (mp10) REVERT: H 202 ASP cc_start: 0.8132 (m-30) cc_final: 0.7931 (m-30) REVERT: I 92 LEU cc_start: 0.9040 (mt) cc_final: 0.8578 (pp) REVERT: I 127 ARG cc_start: 0.9278 (tpt90) cc_final: 0.8909 (tpt90) REVERT: I 128 PHE cc_start: 0.8470 (t80) cc_final: 0.8180 (t80) REVERT: I 243 PHE cc_start: 0.7879 (t80) cc_final: 0.7659 (t80) REVERT: I 272 GLN cc_start: 0.8612 (pt0) cc_final: 0.8408 (pt0) REVERT: I 303 PHE cc_start: 0.8292 (m-80) cc_final: 0.7647 (m-80) REVERT: I 307 PHE cc_start: 0.7468 (m-80) cc_final: 0.6815 (m-80) REVERT: I 337 LYS cc_start: 0.8808 (mttt) cc_final: 0.8375 (mttt) REVERT: I 386 ASN cc_start: 0.8832 (t0) cc_final: 0.8422 (t0) REVERT: I 391 PHE cc_start: 0.8816 (m-80) cc_final: 0.8399 (m-80) REVERT: I 405 ASN cc_start: 0.8452 (t0) cc_final: 0.7947 (p0) REVERT: I 422 LEU cc_start: 0.8743 (tp) cc_final: 0.8449 (tp) REVERT: I 424 ARG cc_start: 0.8476 (mtm-85) cc_final: 0.8233 (mtm-85) REVERT: I 425 TYR cc_start: 0.8112 (t80) cc_final: 0.7736 (t80) REVERT: I 442 LEU cc_start: 0.8945 (tp) cc_final: 0.8698 (tp) REVERT: I 443 GLU cc_start: 0.7711 (tm-30) cc_final: 0.6616 (tm-30) REVERT: I 444 ASP cc_start: 0.7929 (m-30) cc_final: 0.6956 (m-30) REVERT: I 447 ASN cc_start: 0.8340 (m-40) cc_final: 0.7305 (m-40) REVERT: I 450 MET cc_start: 0.8511 (tmm) cc_final: 0.8178 (tmm) REVERT: I 453 PHE cc_start: 0.8297 (t80) cc_final: 0.7949 (t80) REVERT: I 468 LYS cc_start: 0.9102 (tmtt) cc_final: 0.8483 (tmtt) REVERT: I 469 MET cc_start: 0.7807 (mmt) cc_final: 0.7508 (mmt) REVERT: I 488 MET cc_start: 0.7942 (ttm) cc_final: 0.7427 (ttm) REVERT: I 493 LYS cc_start: 0.9014 (ttmt) cc_final: 0.8644 (ttmt) REVERT: I 507 MET cc_start: 0.7985 (mpp) cc_final: 0.7068 (mmp) REVERT: I 510 ASP cc_start: 0.8439 (m-30) cc_final: 0.7906 (m-30) REVERT: I 561 ARG cc_start: 0.8310 (ptt90) cc_final: 0.7789 (ppt170) REVERT: I 564 GLN cc_start: 0.8592 (pp30) cc_final: 0.7820 (pp30) REVERT: I 565 ARG cc_start: 0.8443 (ptp-110) cc_final: 0.7652 (ptp-110) REVERT: I 605 THR cc_start: 0.8344 (m) cc_final: 0.7767 (m) REVERT: I 608 MET cc_start: 0.8618 (mtm) cc_final: 0.8374 (mtp) REVERT: I 672 TYR cc_start: 0.8181 (t80) cc_final: 0.7906 (t80) REVERT: L 30 MET cc_start: 0.8906 (tpt) cc_final: 0.8626 (tpt) REVERT: L 65 HIS cc_start: 0.7859 (m90) cc_final: 0.7584 (m90) REVERT: M 104 LEU cc_start: 0.9561 (mt) cc_final: 0.9272 (pp) REVERT: M 127 TRP cc_start: 0.8922 (m-10) cc_final: 0.8466 (m-10) REVERT: M 134 GLU cc_start: 0.8592 (mp0) cc_final: 0.8170 (mp0) REVERT: M 137 TRP cc_start: 0.7869 (m100) cc_final: 0.7116 (m100) REVERT: M 146 ASN cc_start: 0.8296 (m-40) cc_final: 0.7796 (m-40) REVERT: M 164 ARG cc_start: 0.7753 (ttt90) cc_final: 0.7268 (ttt90) REVERT: M 169 PHE cc_start: 0.6733 (t80) cc_final: 0.6093 (t80) REVERT: M 224 ASN cc_start: 0.9132 (m-40) cc_final: 0.8876 (m-40) REVERT: M 240 CYS cc_start: 0.5156 (m) cc_final: 0.4789 (m) REVERT: M 259 ASP cc_start: 0.9081 (m-30) cc_final: 0.8759 (p0) REVERT: M 262 ASN cc_start: 0.7965 (t0) cc_final: 0.7257 (m110) REVERT: M 271 GLU cc_start: 0.8331 (pp20) cc_final: 0.8005 (pp20) REVERT: M 272 LYS cc_start: 0.9340 (ptmt) cc_final: 0.8971 (tptp) REVERT: M 334 LEU cc_start: 0.7751 (mp) cc_final: 0.7410 (mp) REVERT: M 335 ASN cc_start: 0.9148 (p0) cc_final: 0.8700 (p0) REVERT: M 336 TYR cc_start: 0.9264 (m-80) cc_final: 0.9048 (m-80) REVERT: N 23 MET cc_start: 0.7594 (ttm) cc_final: 0.7365 (ttm) REVERT: N 36 HIS cc_start: 0.8323 (p90) cc_final: 0.7914 (p-80) REVERT: N 42 GLU cc_start: 0.7950 (mt-10) cc_final: 0.7674 (mt-10) REVERT: N 58 MET cc_start: 0.8033 (mmp) cc_final: 0.7041 (tpp) REVERT: N 65 HIS cc_start: 0.6818 (p90) cc_final: 0.6563 (p90) REVERT: B 54 PHE cc_start: 0.8509 (m-80) cc_final: 0.8100 (m-80) REVERT: B 67 TRP cc_start: 0.7807 (m100) cc_final: 0.7012 (m100) REVERT: B 72 LEU cc_start: 0.8833 (mt) cc_final: 0.8529 (tt) REVERT: B 74 GLN cc_start: 0.8595 (mt0) cc_final: 0.8325 (mt0) REVERT: B 112 ILE cc_start: 0.9381 (mt) cc_final: 0.9144 (mt) REVERT: B 113 ASN cc_start: 0.8839 (m-40) cc_final: 0.8467 (m110) REVERT: B 118 TYR cc_start: 0.7788 (t80) cc_final: 0.7449 (t80) REVERT: B 128 LEU cc_start: 0.8832 (mm) cc_final: 0.8623 (mt) REVERT: B 131 PHE cc_start: 0.8522 (m-10) cc_final: 0.8272 (m-10) REVERT: B 148 TRP cc_start: 0.8786 (t60) cc_final: 0.8248 (t60) REVERT: B 150 LYS cc_start: 0.9301 (mttm) cc_final: 0.8936 (mmtp) REVERT: B 152 ASN cc_start: 0.8866 (t0) cc_final: 0.8263 (t0) REVERT: B 154 LYS cc_start: 0.9129 (mmmm) cc_final: 0.8864 (mmmm) REVERT: B 157 LYS cc_start: 0.8937 (mmtp) cc_final: 0.8467 (mmtp) REVERT: B 159 TYR cc_start: 0.8274 (m-10) cc_final: 0.7935 (m-80) REVERT: B 163 GLU cc_start: 0.8331 (tp30) cc_final: 0.7925 (tp30) REVERT: B 179 CYS cc_start: 0.9008 (p) cc_final: 0.8659 (p) REVERT: B 196 GLU cc_start: 0.8644 (tt0) cc_final: 0.7854 (tt0) REVERT: B 212 LYS cc_start: 0.9120 (tmtt) cc_final: 0.8872 (tmtt) REVERT: B 218 TYR cc_start: 0.8875 (t80) cc_final: 0.7412 (t80) REVERT: B 223 HIS cc_start: 0.8662 (m90) cc_final: 0.8340 (m90) REVERT: B 238 ARG cc_start: 0.8625 (mmp-170) cc_final: 0.7746 (mmp-170) REVERT: B 243 LYS cc_start: 0.8678 (ttmm) cc_final: 0.8438 (ttmm) REVERT: B 257 ASP cc_start: 0.8832 (m-30) cc_final: 0.8477 (m-30) REVERT: B 258 PHE cc_start: 0.8139 (m-80) cc_final: 0.7716 (m-80) REVERT: B 259 PHE cc_start: 0.8546 (t80) cc_final: 0.8288 (t80) REVERT: B 260 GLU cc_start: 0.8411 (pt0) cc_final: 0.7940 (pt0) REVERT: B 264 ASN cc_start: 0.8838 (m-40) cc_final: 0.8310 (m-40) REVERT: B 267 GLU cc_start: 0.8327 (mt-10) cc_final: 0.7879 (mt-10) REVERT: B 278 LYS cc_start: 0.8443 (tttp) cc_final: 0.8056 (tttp) REVERT: B 285 MET cc_start: 0.8476 (mtt) cc_final: 0.8159 (mtt) REVERT: B 300 LYS cc_start: 0.9254 (mmmt) cc_final: 0.8750 (mmmt) REVERT: B 303 LYS cc_start: 0.8993 (ptpt) cc_final: 0.8248 (ptpt) REVERT: B 311 MET cc_start: 0.8763 (mmp) cc_final: 0.8225 (mmm) REVERT: B 313 ASN cc_start: 0.8860 (m-40) cc_final: 0.8516 (p0) REVERT: B 325 GLU cc_start: 0.8647 (tp30) cc_final: 0.7607 (tp30) REVERT: B 328 LYS cc_start: 0.9556 (mtpp) cc_final: 0.8893 (mtpp) REVERT: B 329 ILE cc_start: 0.9329 (mm) cc_final: 0.8589 (mm) REVERT: B 331 LYS cc_start: 0.9537 (pptt) cc_final: 0.9239 (pptt) REVERT: B 338 MET cc_start: 0.7134 (mtm) cc_final: 0.6465 (mtm) REVERT: B 340 ASP cc_start: 0.9209 (t70) cc_final: 0.8958 (t0) REVERT: B 348 GLU cc_start: 0.8859 (mp0) cc_final: 0.8481 (mp0) REVERT: B 350 LEU cc_start: 0.9195 (mm) cc_final: 0.8411 (pp) REVERT: B 351 LEU cc_start: 0.8857 (mt) cc_final: 0.8617 (mt) REVERT: B 352 ARG cc_start: 0.8584 (ttm170) cc_final: 0.8200 (ttm110) REVERT: B 364 LYS cc_start: 0.8898 (ttpp) cc_final: 0.8679 (ttpp) REVERT: B 369 ILE cc_start: 0.8505 (tp) cc_final: 0.7846 (tp) REVERT: B 371 ILE cc_start: 0.8837 (mt) cc_final: 0.8381 (mm) REVERT: B 376 LYS cc_start: 0.9127 (tttm) cc_final: 0.8923 (tttm) REVERT: B 377 GLU cc_start: 0.8389 (mm-30) cc_final: 0.8029 (mm-30) REVERT: B 381 ASP cc_start: 0.8162 (p0) cc_final: 0.7705 (p0) REVERT: B 388 LEU cc_start: 0.8961 (mm) cc_final: 0.8650 (mm) REVERT: B 391 GLN cc_start: 0.8746 (tm-30) cc_final: 0.8163 (tm-30) REVERT: B 392 CYS cc_start: 0.8684 (p) cc_final: 0.8418 (p) REVERT: B 395 ASP cc_start: 0.8565 (m-30) cc_final: 0.8090 (m-30) REVERT: B 410 GLU cc_start: 0.8057 (pt0) cc_final: 0.7790 (pt0) REVERT: B 414 GLN cc_start: 0.7868 (pm20) cc_final: 0.7490 (pm20) REVERT: B 425 ASP cc_start: 0.8010 (m-30) cc_final: 0.7649 (m-30) REVERT: B 426 LYS cc_start: 0.9080 (mttm) cc_final: 0.8550 (mttm) REVERT: B 427 TRP cc_start: 0.8829 (t60) cc_final: 0.8326 (t60) REVERT: B 436 GLN cc_start: 0.8728 (tp40) cc_final: 0.8468 (tp40) REVERT: B 442 LEU cc_start: 0.8341 (tt) cc_final: 0.8133 (tt) REVERT: P 51 PHE cc_start: 0.8346 (m-10) cc_final: 0.7788 (m-10) outliers start: 2 outliers final: 1 residues processed: 1367 average time/residue: 0.1972 time to fit residues: 413.2991 Evaluate side-chains 1325 residues out of total 3257 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1323 time to evaluate : 1.018 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 23 optimal weight: 0.9990 chunk 147 optimal weight: 10.0000 chunk 36 optimal weight: 2.9990 chunk 18 optimal weight: 0.8980 chunk 241 optimal weight: 0.8980 chunk 106 optimal weight: 1.9990 chunk 161 optimal weight: 9.9990 chunk 217 optimal weight: 6.9990 chunk 286 optimal weight: 0.7980 chunk 261 optimal weight: 9.9990 chunk 48 optimal weight: 5.9990 overall best weight: 1.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 165 HIS A 368 GLN C 282 HIS D 122 ASN D 349 ASN ** D 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 265 GLN F 300 ASN G 207 GLN H 103 GLN I 143 HIS I 192 ASN I 509 GLN ** I 520 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 574 HIS ** M 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 190 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 280 HIS B 176 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3846 r_free = 0.3846 target = 0.124159 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3399 r_free = 0.3399 target = 0.091781 restraints weight = 77873.073| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3455 r_free = 0.3455 target = 0.095167 restraints weight = 48699.840| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3494 r_free = 0.3494 target = 0.097509 restraints weight = 34205.166| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3520 r_free = 0.3520 target = 0.099192 restraints weight = 26173.907| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 39)----------------| | r_work = 0.3538 r_free = 0.3538 target = 0.100383 restraints weight = 21331.109| |-----------------------------------------------------------------------------| r_work (final): 0.3508 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7533 moved from start: 0.3456 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.160 29362 Z= 0.141 Angle : 0.636 22.644 39737 Z= 0.331 Chirality : 0.041 0.493 4563 Planarity : 0.004 0.074 5073 Dihedral : 4.741 54.806 3954 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 8.56 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.76 % Favored : 95.21 % Rotamer: Outliers : 0.06 % Allowed : 1.16 % Favored : 98.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.96 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.67 (0.14), residues: 3589 helix: 1.50 (0.11), residues: 2260 sheet: -0.51 (0.35), residues: 230 loop : -1.59 (0.19), residues: 1099 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG M 154 TYR 0.045 0.001 TYR F 241 PHE 0.026 0.001 PHE I 307 TRP 0.032 0.002 TRP H 75 HIS 0.008 0.001 HIS I 143 Details of bonding type rmsd covalent geometry : bond 0.00298 (29358) covalent geometry : angle 0.62676 (39733) SS BOND : bond 0.00117 ( 2) SS BOND : angle 10.88865 ( 4) hydrogen bonds : bond 0.03955 ( 1682) hydrogen bonds : angle 4.41443 ( 4944) metal coordination : bond 0.00291 ( 2) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1387 residues out of total 3257 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1385 time to evaluate : 1.008 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: A 55 MET cc_start: 0.8861 (tmm) cc_final: 0.6828 (tmm) REVERT: A 56 ARG cc_start: 0.8805 (ptm-80) cc_final: 0.8242 (ptm-80) REVERT: A 58 GLU cc_start: 0.9103 (mp0) cc_final: 0.8801 (mp0) REVERT: A 59 ARG cc_start: 0.8586 (mmt90) cc_final: 0.8000 (mmt90) REVERT: A 61 GLN cc_start: 0.9340 (tm-30) cc_final: 0.8721 (tm-30) REVERT: A 65 ASP cc_start: 0.9092 (p0) cc_final: 0.8040 (m-30) REVERT: A 91 TYR cc_start: 0.8966 (t80) cc_final: 0.8119 (t80) REVERT: A 95 HIS cc_start: 0.8930 (t-90) cc_final: 0.8596 (t-90) REVERT: A 96 ARG cc_start: 0.9368 (ppt170) cc_final: 0.8949 (ttp80) REVERT: A 97 LYS cc_start: 0.9357 (tttt) cc_final: 0.8957 (tttt) REVERT: A 100 GLU cc_start: 0.9111 (pt0) cc_final: 0.8776 (mt-10) REVERT: A 136 LYS cc_start: 0.9325 (mmtt) cc_final: 0.9001 (mmtt) REVERT: A 137 LYS cc_start: 0.9419 (tttm) cc_final: 0.9162 (ttpp) REVERT: A 143 GLU cc_start: 0.9034 (mt-10) cc_final: 0.8603 (mm-30) REVERT: A 144 LYS cc_start: 0.9454 (pttp) cc_final: 0.9132 (pttm) REVERT: A 145 LEU cc_start: 0.9237 (mt) cc_final: 0.8832 (pp) REVERT: A 149 LEU cc_start: 0.9028 (tt) cc_final: 0.8620 (tt) REVERT: A 150 LYS cc_start: 0.8504 (mppt) cc_final: 0.8029 (mppt) REVERT: A 153 LYS cc_start: 0.9253 (pttp) cc_final: 0.8649 (tptp) REVERT: A 162 ARG cc_start: 0.8068 (ptp-170) cc_final: 0.7508 (ptm160) REVERT: A 202 CYS cc_start: 0.8622 (m) cc_final: 0.8247 (m) REVERT: A 204 ASN cc_start: 0.8721 (m110) cc_final: 0.8405 (m110) REVERT: A 209 SER cc_start: 0.9101 (m) cc_final: 0.8666 (p) REVERT: A 221 TYR cc_start: 0.8725 (m-10) cc_final: 0.8138 (m-10) REVERT: A 224 LYS cc_start: 0.9026 (mtmm) cc_final: 0.8823 (mtmt) REVERT: A 262 LYS cc_start: 0.8701 (tptm) cc_final: 0.8429 (tptp) REVERT: A 288 ASN cc_start: 0.8616 (m110) cc_final: 0.8163 (m110) REVERT: A 300 THR cc_start: 0.7839 (t) cc_final: 0.7628 (p) REVERT: A 304 GLN cc_start: 0.8488 (tp40) cc_final: 0.7988 (tm-30) REVERT: A 305 GLU cc_start: 0.8716 (mt-10) cc_final: 0.8213 (mt-10) REVERT: A 309 ASN cc_start: 0.8018 (m-40) cc_final: 0.7573 (m-40) REVERT: A 311 ILE cc_start: 0.9275 (mm) cc_final: 0.8992 (pt) REVERT: A 317 LYS cc_start: 0.8540 (ptpp) cc_final: 0.8219 (ptpp) REVERT: A 321 GLU cc_start: 0.8747 (mm-30) cc_final: 0.8527 (mm-30) REVERT: A 325 GLN cc_start: 0.8638 (mp10) cc_final: 0.8280 (mp10) REVERT: A 328 ASP cc_start: 0.8833 (m-30) cc_final: 0.8221 (t0) REVERT: A 343 LYS cc_start: 0.9078 (ptpp) cc_final: 0.8745 (ptpp) REVERT: A 353 LEU cc_start: 0.8387 (mt) cc_final: 0.7857 (pp) REVERT: A 355 ASP cc_start: 0.7477 (t0) cc_final: 0.7018 (t0) REVERT: A 363 ARG cc_start: 0.8680 (ttm-80) cc_final: 0.8088 (ttm-80) REVERT: A 371 ASN cc_start: 0.7712 (m-40) cc_final: 0.7449 (m110) REVERT: A 386 MET cc_start: 0.8281 (mmp) cc_final: 0.7903 (mmp) REVERT: A 393 PHE cc_start: 0.8866 (m-80) cc_final: 0.8084 (m-80) REVERT: A 401 GLU cc_start: 0.8441 (pt0) cc_final: 0.7944 (pp20) REVERT: A 403 GLU cc_start: 0.8911 (mt-10) cc_final: 0.8690 (mt-10) REVERT: A 410 GLU cc_start: 0.7919 (tm-30) cc_final: 0.7561 (tm-30) REVERT: A 414 SER cc_start: 0.8082 (t) cc_final: 0.7849 (t) REVERT: A 422 LYS cc_start: 0.8347 (mmpt) cc_final: 0.7721 (mmpt) REVERT: A 424 LEU cc_start: 0.7370 (tp) cc_final: 0.7013 (pt) REVERT: A 425 TYR cc_start: 0.7987 (m-80) cc_final: 0.7774 (m-80) REVERT: A 430 ASP cc_start: 0.8510 (t0) cc_final: 0.8112 (t0) REVERT: A 437 GLU cc_start: 0.8432 (mt-10) cc_final: 0.8048 (mt-10) REVERT: A 438 LYS cc_start: 0.9004 (mmmm) cc_final: 0.8790 (mtpp) REVERT: A 442 MET cc_start: 0.8410 (tmm) cc_final: 0.7954 (tmm) REVERT: A 444 LYS cc_start: 0.8704 (tttm) cc_final: 0.8049 (tttm) REVERT: A 447 GLN cc_start: 0.8574 (mt0) cc_final: 0.7918 (mt0) REVERT: A 448 ARG cc_start: 0.8696 (ttm-80) cc_final: 0.8006 (ttm-80) REVERT: A 449 ARG cc_start: 0.8462 (mmm-85) cc_final: 0.7253 (mtp85) REVERT: A 456 ARG cc_start: 0.8889 (ttt90) cc_final: 0.8071 (tpp80) REVERT: A 467 LYS cc_start: 0.8499 (tptt) cc_final: 0.7998 (tptt) REVERT: C 15 LEU cc_start: 0.8808 (mt) cc_final: 0.8477 (tt) REVERT: C 21 MET cc_start: 0.7993 (ttm) cc_final: 0.7534 (ttm) REVERT: C 65 LYS cc_start: 0.8608 (mtmt) cc_final: 0.8118 (mtmm) REVERT: C 80 GLN cc_start: 0.8988 (mt0) cc_final: 0.8620 (mt0) REVERT: C 82 GLN cc_start: 0.8407 (tm-30) cc_final: 0.8132 (tm-30) REVERT: C 91 GLU cc_start: 0.8081 (pp20) cc_final: 0.7626 (pm20) REVERT: C 94 ARG cc_start: 0.8400 (mmt180) cc_final: 0.8139 (mmt180) REVERT: C 100 PHE cc_start: 0.8349 (t80) cc_final: 0.7878 (t80) REVERT: C 106 GLN cc_start: 0.8463 (mm-40) cc_final: 0.8209 (mm-40) REVERT: C 115 LYS cc_start: 0.9081 (mttm) cc_final: 0.8838 (mmtm) REVERT: C 118 LEU cc_start: 0.8722 (tt) cc_final: 0.8415 (tt) REVERT: C 126 GLN cc_start: 0.8783 (mt0) cc_final: 0.8494 (mt0) REVERT: C 133 MET cc_start: 0.8479 (mmp) cc_final: 0.7946 (mmp) REVERT: C 155 PHE cc_start: 0.8293 (m-10) cc_final: 0.8067 (m-10) REVERT: C 165 ASP cc_start: 0.8063 (m-30) cc_final: 0.7539 (m-30) REVERT: C 186 TYR cc_start: 0.8556 (t80) cc_final: 0.8330 (t80) REVERT: C 190 MET cc_start: 0.7999 (mtp) cc_final: 0.7499 (mtp) REVERT: C 206 GLU cc_start: 0.8289 (tt0) cc_final: 0.8015 (tt0) REVERT: C 219 ILE cc_start: 0.8873 (mt) cc_final: 0.8598 (mp) REVERT: C 221 LEU cc_start: 0.8742 (mt) cc_final: 0.8534 (mt) REVERT: C 227 TYR cc_start: 0.8727 (t80) cc_final: 0.8114 (t80) REVERT: C 232 LEU cc_start: 0.8878 (mt) cc_final: 0.8532 (mt) REVERT: C 239 GLN cc_start: 0.8886 (tp-100) cc_final: 0.8294 (tp-100) REVERT: C 240 GLN cc_start: 0.8752 (tp40) cc_final: 0.8447 (tp40) REVERT: C 243 LYS cc_start: 0.8870 (tttp) cc_final: 0.8551 (tttp) REVERT: C 244 TYR cc_start: 0.8625 (p90) cc_final: 0.8003 (p90) REVERT: C 247 GLN cc_start: 0.8170 (pm20) cc_final: 0.7903 (pm20) REVERT: C 252 PHE cc_start: 0.8659 (m-10) cc_final: 0.8252 (m-10) REVERT: C 254 LYS cc_start: 0.8583 (mtpp) cc_final: 0.7836 (mmmm) REVERT: C 258 ASN cc_start: 0.8147 (p0) cc_final: 0.7892 (p0) REVERT: C 261 HIS cc_start: 0.7392 (m-70) cc_final: 0.5892 (m-70) REVERT: C 265 GLN cc_start: 0.8996 (tt0) cc_final: 0.8744 (tt0) REVERT: C 274 GLU cc_start: 0.8419 (mm-30) cc_final: 0.8105 (mm-30) REVERT: C 276 ARG cc_start: 0.8782 (ttm-80) cc_final: 0.8341 (ttm-80) REVERT: C 282 HIS cc_start: 0.8469 (m90) cc_final: 0.7542 (m90) REVERT: C 286 PHE cc_start: 0.8787 (m-80) cc_final: 0.8482 (m-10) REVERT: C 292 MET cc_start: 0.6918 (tpt) cc_final: 0.6573 (tpt) REVERT: C 294 LEU cc_start: 0.8695 (mp) cc_final: 0.8368 (mt) REVERT: C 305 LYS cc_start: 0.9320 (tttt) cc_final: 0.8822 (tttt) REVERT: C 308 GLN cc_start: 0.8943 (tp-100) cc_final: 0.8359 (tp-100) REVERT: C 309 ARG cc_start: 0.8849 (ttm170) cc_final: 0.8609 (ttm170) REVERT: C 310 LEU cc_start: 0.9047 (mt) cc_final: 0.8761 (mt) REVERT: C 320 GLN cc_start: 0.8746 (tp40) cc_final: 0.8528 (tp40) REVERT: C 333 GLU cc_start: 0.8464 (mp0) cc_final: 0.8072 (mp0) REVERT: C 340 HIS cc_start: 0.8225 (m90) cc_final: 0.7034 (m-70) REVERT: C 341 MET cc_start: 0.7675 (mmm) cc_final: 0.6911 (mmm) REVERT: C 343 GLU cc_start: 0.8374 (pt0) cc_final: 0.7593 (pp20) REVERT: C 344 ASP cc_start: 0.7290 (m-30) cc_final: 0.6117 (m-30) REVERT: C 346 GLU cc_start: 0.7869 (mt-10) cc_final: 0.6470 (mt-10) REVERT: C 354 LYS cc_start: 0.9096 (ttmm) cc_final: 0.8737 (ttmm) REVERT: C 361 HIS cc_start: 0.7020 (m-70) cc_final: 0.6713 (m90) REVERT: C 365 GLU cc_start: 0.8370 (tp30) cc_final: 0.7653 (tp30) REVERT: C 367 TYR cc_start: 0.8238 (m-80) cc_final: 0.7894 (m-80) REVERT: C 378 GLN cc_start: 0.7930 (mm-40) cc_final: 0.7296 (mm-40) REVERT: C 379 GLU cc_start: 0.8368 (mm-30) cc_final: 0.7990 (mm-30) REVERT: C 382 LYS cc_start: 0.8376 (mttp) cc_final: 0.7952 (mttp) REVERT: C 384 ILE cc_start: 0.8168 (mt) cc_final: 0.7854 (mt) REVERT: C 388 GLU cc_start: 0.8210 (mm-30) cc_final: 0.7849 (mm-30) REVERT: C 404 VAL cc_start: 0.9068 (t) cc_final: 0.8827 (t) REVERT: D 181 GLU cc_start: 0.8593 (pm20) cc_final: 0.8251 (pm20) REVERT: D 185 ILE cc_start: 0.9084 (mm) cc_final: 0.8715 (mt) REVERT: D 188 LYS cc_start: 0.9202 (mttt) cc_final: 0.8854 (mttt) REVERT: D 197 TYR cc_start: 0.7214 (t80) cc_final: 0.6804 (t80) REVERT: D 203 GLU cc_start: 0.8570 (mp0) cc_final: 0.8276 (mp0) REVERT: D 210 GLU cc_start: 0.8438 (mt-10) cc_final: 0.8000 (mt-10) REVERT: D 231 HIS cc_start: 0.9056 (m-70) cc_final: 0.8724 (m-70) REVERT: D 250 PHE cc_start: 0.8417 (t80) cc_final: 0.8088 (t80) REVERT: D 253 GLU cc_start: 0.8646 (pp20) cc_final: 0.8382 (pm20) REVERT: D 257 GLN cc_start: 0.9326 (mp10) cc_final: 0.9095 (mp10) REVERT: D 261 TYR cc_start: 0.7780 (t80) cc_final: 0.7250 (t80) REVERT: D 264 LEU cc_start: 0.9139 (tp) cc_final: 0.8877 (tp) REVERT: D 281 PHE cc_start: 0.8900 (t80) cc_final: 0.8309 (t80) REVERT: D 286 MET cc_start: 0.8468 (mtm) cc_final: 0.7948 (mmp) REVERT: D 302 ARG cc_start: 0.9004 (mmm-85) cc_final: 0.8409 (mmm160) REVERT: D 306 GLU cc_start: 0.8736 (mt-10) cc_final: 0.8109 (mm-30) REVERT: D 314 LYS cc_start: 0.9102 (mttp) cc_final: 0.8795 (mtpp) REVERT: D 316 TYR cc_start: 0.8357 (m-10) cc_final: 0.7749 (m-10) REVERT: D 318 ASN cc_start: 0.7948 (p0) cc_final: 0.6520 (p0) REVERT: D 321 PHE cc_start: 0.8980 (m-80) cc_final: 0.8739 (m-80) REVERT: D 323 GLU cc_start: 0.8524 (pm20) cc_final: 0.8269 (pm20) REVERT: D 329 GLU cc_start: 0.7771 (mp0) cc_final: 0.7309 (mp0) REVERT: D 334 LYS cc_start: 0.8841 (tttp) cc_final: 0.8572 (tttp) REVERT: D 337 LYS cc_start: 0.8767 (tppp) cc_final: 0.8525 (tppp) REVERT: D 344 THR cc_start: 0.8746 (t) cc_final: 0.8536 (t) REVERT: D 353 ASP cc_start: 0.6131 (t0) cc_final: 0.5637 (t0) REVERT: D 354 GLN cc_start: 0.7997 (tt0) cc_final: 0.7748 (pt0) REVERT: D 360 HIS cc_start: 0.7430 (m170) cc_final: 0.7182 (m170) REVERT: D 374 ILE cc_start: 0.8461 (mt) cc_final: 0.8206 (mt) REVERT: D 380 GLN cc_start: 0.8914 (mt0) cc_final: 0.8709 (mt0) REVERT: D 383 ASN cc_start: 0.7809 (m-40) cc_final: 0.7316 (m-40) REVERT: D 386 GLU cc_start: 0.8634 (tm-30) cc_final: 0.8375 (tm-30) REVERT: E 26 ASP cc_start: 0.8692 (p0) cc_final: 0.7356 (t0) REVERT: E 30 LYS cc_start: 0.8326 (mmmt) cc_final: 0.7668 (mmmt) REVERT: E 36 GLN cc_start: 0.9115 (mm-40) cc_final: 0.8819 (mt0) REVERT: E 37 GLN cc_start: 0.9306 (mm110) cc_final: 0.8836 (mm-40) REVERT: E 53 LYS cc_start: 0.8670 (mttp) cc_final: 0.8428 (mmmt) REVERT: E 64 LYS cc_start: 0.8312 (mtmt) cc_final: 0.8008 (mtmt) REVERT: E 76 GLU cc_start: 0.7331 (mp0) cc_final: 0.6979 (mp0) REVERT: E 82 LEU cc_start: 0.7890 (mt) cc_final: 0.7564 (mt) REVERT: E 93 MET cc_start: 0.8430 (mmm) cc_final: 0.6651 (tmm) REVERT: E 115 GLU cc_start: 0.8486 (tp30) cc_final: 0.8014 (tp30) REVERT: E 122 GLU cc_start: 0.8235 (tm-30) cc_final: 0.7791 (tm-30) REVERT: E 134 ILE cc_start: 0.8136 (tt) cc_final: 0.7815 (mt) REVERT: E 204 GLN cc_start: 0.7849 (mm-40) cc_final: 0.7586 (mm-40) REVERT: E 220 GLN cc_start: 0.7826 (mp10) cc_final: 0.7105 (mp10) REVERT: E 221 TYR cc_start: 0.7756 (p90) cc_final: 0.7411 (p90) REVERT: E 224 LEU cc_start: 0.8563 (mm) cc_final: 0.8318 (tp) REVERT: E 230 LYS cc_start: 0.8733 (ptmt) cc_final: 0.7450 (ptmt) REVERT: E 234 ASP cc_start: 0.8104 (t0) cc_final: 0.7104 (t0) REVERT: E 238 LEU cc_start: 0.7901 (mt) cc_final: 0.7182 (mt) REVERT: E 239 GLU cc_start: 0.7944 (tp30) cc_final: 0.7387 (tp30) REVERT: E 245 TYR cc_start: 0.6601 (t80) cc_final: 0.5988 (t80) REVERT: E 248 ASN cc_start: 0.8245 (m110) cc_final: 0.7842 (m110) REVERT: E 249 THR cc_start: 0.8302 (m) cc_final: 0.7973 (p) REVERT: E 250 LEU cc_start: 0.8736 (mt) cc_final: 0.8374 (mt) REVERT: E 268 ASP cc_start: 0.8517 (t70) cc_final: 0.8049 (t70) REVERT: E 272 LYS cc_start: 0.8868 (mttp) cc_final: 0.8021 (mmtp) REVERT: E 274 GLU cc_start: 0.8308 (tm-30) cc_final: 0.7972 (tm-30) REVERT: E 275 GLN cc_start: 0.8631 (tm-30) cc_final: 0.8129 (tm-30) REVERT: E 299 LYS cc_start: 0.8895 (mttm) cc_final: 0.8492 (mttm) REVERT: E 308 CYS cc_start: 0.8837 (m) cc_final: 0.8555 (m) REVERT: E 315 ILE cc_start: 0.8967 (mm) cc_final: 0.8049 (tp) REVERT: E 316 HIS cc_start: 0.8979 (m90) cc_final: 0.8130 (m-70) REVERT: E 318 LEU cc_start: 0.8496 (tp) cc_final: 0.8254 (tp) REVERT: E 319 MET cc_start: 0.8349 (mtm) cc_final: 0.7540 (mtm) REVERT: E 321 GLN cc_start: 0.8843 (mm-40) cc_final: 0.8179 (mm-40) REVERT: E 323 ILE cc_start: 0.8910 (mt) cc_final: 0.8493 (mt) REVERT: E 324 LYS cc_start: 0.9227 (mtmt) cc_final: 0.8569 (mtmm) REVERT: E 326 LYS cc_start: 0.8797 (mttt) cc_final: 0.8510 (mttt) REVERT: E 329 ASN cc_start: 0.6754 (m-40) cc_final: 0.6316 (m-40) REVERT: F 49 LEU cc_start: 0.8594 (tp) cc_final: 0.8307 (pp) REVERT: F 82 GLU cc_start: 0.7278 (pm20) cc_final: 0.6777 (pm20) REVERT: F 84 MET cc_start: 0.7477 (mpp) cc_final: 0.7165 (mpp) REVERT: F 101 ASP cc_start: 0.8564 (t0) cc_final: 0.8188 (t0) REVERT: F 103 GLU cc_start: 0.8649 (pm20) cc_final: 0.8384 (pm20) REVERT: F 104 TYR cc_start: 0.8672 (t80) cc_final: 0.8210 (t80) REVERT: F 106 TYR cc_start: 0.8747 (m-10) cc_final: 0.8468 (m-80) REVERT: F 107 THR cc_start: 0.9253 (p) cc_final: 0.8724 (p) REVERT: F 108 LYS cc_start: 0.8978 (mmpt) cc_final: 0.8270 (mmtt) REVERT: F 109 GLU cc_start: 0.9019 (tt0) cc_final: 0.8424 (tp30) REVERT: F 113 LYS cc_start: 0.8581 (mmpt) cc_final: 0.8234 (tppt) REVERT: F 116 PHE cc_start: 0.8373 (m-80) cc_final: 0.7911 (m-80) REVERT: F 119 LEU cc_start: 0.8388 (mm) cc_final: 0.7652 (mm) REVERT: F 122 LEU cc_start: 0.8197 (mt) cc_final: 0.7883 (mt) REVERT: F 125 TYR cc_start: 0.7784 (p90) cc_final: 0.7447 (p90) REVERT: F 139 HIS cc_start: 0.8716 (t-90) cc_final: 0.8207 (t-90) REVERT: F 153 LYS cc_start: 0.6800 (ttmm) cc_final: 0.6490 (ttpp) REVERT: F 193 GLU cc_start: 0.7182 (mp0) cc_final: 0.6880 (mp0) REVERT: F 196 GLU cc_start: 0.8068 (mp0) cc_final: 0.7710 (mp0) REVERT: F 216 THR cc_start: 0.8649 (p) cc_final: 0.8448 (p) REVERT: F 219 GLU cc_start: 0.8543 (tp30) cc_final: 0.8054 (tp30) REVERT: F 229 LYS cc_start: 0.8452 (mtpp) cc_final: 0.7901 (mtpp) REVERT: F 232 HIS cc_start: 0.8868 (t70) cc_final: 0.7597 (t70) REVERT: F 236 LYS cc_start: 0.8774 (mmpt) cc_final: 0.7960 (mmpt) REVERT: F 239 LEU cc_start: 0.9101 (tp) cc_final: 0.8497 (tp) REVERT: F 240 GLU cc_start: 0.8683 (mm-30) cc_final: 0.8002 (mm-30) REVERT: F 241 TYR cc_start: 0.8827 (t80) cc_final: 0.8337 (t80) REVERT: F 243 LYS cc_start: 0.9088 (mtpt) cc_final: 0.8511 (mtpt) REVERT: F 274 LYS cc_start: 0.7709 (ptmt) cc_final: 0.7317 (mmtm) REVERT: F 276 LYS cc_start: 0.8639 (mttp) cc_final: 0.8179 (mttt) REVERT: F 278 ASP cc_start: 0.8234 (m-30) cc_final: 0.7907 (m-30) REVERT: F 283 CYS cc_start: 0.9058 (m) cc_final: 0.8779 (p) REVERT: F 288 LEU cc_start: 0.8815 (tp) cc_final: 0.8606 (tp) REVERT: F 307 ASN cc_start: 0.8395 (m-40) cc_final: 0.7926 (m110) REVERT: G 14 GLN cc_start: 0.8640 (mp10) cc_final: 0.8359 (mp-120) REVERT: G 65 GLN cc_start: 0.8904 (mt0) cc_final: 0.8433 (mt0) REVERT: G 68 ASN cc_start: 0.8737 (m110) cc_final: 0.8491 (m110) REVERT: G 94 ASN cc_start: 0.9002 (m-40) cc_final: 0.8494 (m-40) REVERT: G 96 LEU cc_start: 0.9101 (tp) cc_final: 0.8893 (tp) REVERT: G 97 LYS cc_start: 0.8975 (mmtp) cc_final: 0.8434 (mmmt) REVERT: G 98 HIS cc_start: 0.8899 (m-70) cc_final: 0.8239 (m-70) REVERT: G 107 ARG cc_start: 0.8196 (ptp-170) cc_final: 0.7839 (ptp-170) REVERT: G 111 ILE cc_start: 0.8398 (mt) cc_final: 0.7882 (tp) REVERT: G 113 TYR cc_start: 0.8043 (m-80) cc_final: 0.7318 (m-80) REVERT: G 115 VAL cc_start: 0.8305 (m) cc_final: 0.7877 (m) REVERT: G 117 LEU cc_start: 0.8934 (mt) cc_final: 0.8722 (mt) REVERT: G 118 LYS cc_start: 0.9149 (ttpp) cc_final: 0.8915 (ttpp) REVERT: G 122 MET cc_start: 0.7592 (ttm) cc_final: 0.7171 (ttm) REVERT: G 126 ARG cc_start: 0.7929 (tpm170) cc_final: 0.7437 (tpm170) REVERT: G 128 LEU cc_start: 0.8961 (tp) cc_final: 0.8401 (tp) REVERT: G 129 GLU cc_start: 0.8808 (mm-30) cc_final: 0.7488 (mm-30) REVERT: G 142 GLN cc_start: 0.8363 (mp10) cc_final: 0.7545 (mp10) REVERT: G 145 LEU cc_start: 0.8173 (mp) cc_final: 0.7772 (mp) REVERT: G 147 GLN cc_start: 0.7250 (mp10) cc_final: 0.6412 (mp10) REVERT: G 150 GLN cc_start: 0.8323 (mm-40) cc_final: 0.8052 (mm110) REVERT: G 156 PHE cc_start: 0.8457 (t80) cc_final: 0.7727 (t80) REVERT: G 158 ILE cc_start: 0.8546 (mm) cc_final: 0.8145 (mm) REVERT: G 166 ASP cc_start: 0.8523 (m-30) cc_final: 0.8269 (m-30) REVERT: G 176 GLU cc_start: 0.8409 (tt0) cc_final: 0.7928 (tt0) REVERT: G 178 CYS cc_start: 0.6176 (p) cc_final: 0.3681 (p) REVERT: G 186 LEU cc_start: 0.8591 (tp) cc_final: 0.8110 (tp) REVERT: G 188 ILE cc_start: 0.9080 (mt) cc_final: 0.8801 (mt) REVERT: G 189 GLU cc_start: 0.9115 (mt-10) cc_final: 0.8786 (mt-10) REVERT: G 190 GLN cc_start: 0.8771 (mt0) cc_final: 0.7727 (mt0) REVERT: G 194 ARG cc_start: 0.8732 (mtp85) cc_final: 0.8263 (mtp-110) REVERT: G 196 ASN cc_start: 0.9005 (m110) cc_final: 0.8687 (m110) REVERT: G 198 TYR cc_start: 0.8198 (t80) cc_final: 0.7586 (t80) REVERT: G 199 LYS cc_start: 0.8938 (tttp) cc_final: 0.8535 (pttt) REVERT: G 212 GLU cc_start: 0.8775 (tt0) cc_final: 0.8391 (tt0) REVERT: G 215 ASN cc_start: 0.9026 (m110) cc_final: 0.8824 (m110) REVERT: G 218 LYS cc_start: 0.9473 (tptp) cc_final: 0.9116 (tptp) REVERT: H 14 LYS cc_start: 0.8692 (ttmt) cc_final: 0.8309 (ttmt) REVERT: H 22 ASN cc_start: 0.8711 (m-40) cc_final: 0.8421 (m-40) REVERT: H 23 GLN cc_start: 0.8975 (mt0) cc_final: 0.8483 (mt0) REVERT: H 39 GLN cc_start: 0.9308 (mp10) cc_final: 0.8947 (mp10) REVERT: H 57 TRP cc_start: 0.8520 (t-100) cc_final: 0.8242 (t-100) REVERT: H 79 GLN cc_start: 0.8766 (mt0) cc_final: 0.8085 (mp10) REVERT: H 106 MET cc_start: 0.8669 (tmm) cc_final: 0.8310 (tmm) REVERT: H 107 GLU cc_start: 0.8991 (mt-10) cc_final: 0.8380 (mt-10) REVERT: H 110 ARG cc_start: 0.8545 (ttm170) cc_final: 0.8298 (ttt180) REVERT: H 154 GLN cc_start: 0.8003 (mt0) cc_final: 0.7484 (mt0) REVERT: H 161 MET cc_start: 0.7709 (tpp) cc_final: 0.7413 (mmm) REVERT: H 163 LEU cc_start: 0.8793 (mt) cc_final: 0.8580 (mt) REVERT: H 196 GLN cc_start: 0.8469 (mp10) cc_final: 0.8051 (mp10) REVERT: H 202 ASP cc_start: 0.8157 (m-30) cc_final: 0.7944 (m-30) REVERT: I 92 LEU cc_start: 0.8943 (mt) cc_final: 0.8616 (pp) REVERT: I 127 ARG cc_start: 0.9319 (tpt90) cc_final: 0.8930 (tpt90) REVERT: I 128 PHE cc_start: 0.8506 (t80) cc_final: 0.8194 (t80) REVERT: I 243 PHE cc_start: 0.7988 (t80) cc_final: 0.7777 (t80) REVERT: I 272 GLN cc_start: 0.8742 (pt0) cc_final: 0.8526 (pp30) REVERT: I 322 MET cc_start: 0.8599 (ttt) cc_final: 0.8090 (ttt) REVERT: I 337 LYS cc_start: 0.8766 (mttt) cc_final: 0.8373 (mttt) REVERT: I 376 LYS cc_start: 0.9135 (pttp) cc_final: 0.8896 (pttp) REVERT: I 386 ASN cc_start: 0.8898 (t0) cc_final: 0.8518 (t0) REVERT: I 391 PHE cc_start: 0.8864 (m-80) cc_final: 0.8467 (m-80) REVERT: I 405 ASN cc_start: 0.8523 (t0) cc_final: 0.7992 (p0) REVERT: I 422 LEU cc_start: 0.8791 (tp) cc_final: 0.8502 (tp) REVERT: I 425 TYR cc_start: 0.8143 (t80) cc_final: 0.7765 (t80) REVERT: I 442 LEU cc_start: 0.8957 (tp) cc_final: 0.8731 (tp) REVERT: I 443 GLU cc_start: 0.7796 (tm-30) cc_final: 0.6683 (tm-30) REVERT: I 444 ASP cc_start: 0.7964 (m-30) cc_final: 0.6996 (m-30) REVERT: I 447 ASN cc_start: 0.8354 (m-40) cc_final: 0.7342 (m-40) REVERT: I 450 MET cc_start: 0.8569 (tmm) cc_final: 0.8224 (tmm) REVERT: I 453 PHE cc_start: 0.8395 (t80) cc_final: 0.8066 (t80) REVERT: I 468 LYS cc_start: 0.9101 (tmtt) cc_final: 0.8487 (tmtt) REVERT: I 469 MET cc_start: 0.7879 (mmt) cc_final: 0.7562 (mmt) REVERT: I 488 MET cc_start: 0.8002 (ttm) cc_final: 0.7537 (ttm) REVERT: I 489 ILE cc_start: 0.8572 (mt) cc_final: 0.8250 (mt) REVERT: I 492 LEU cc_start: 0.8768 (mt) cc_final: 0.8352 (pp) REVERT: I 493 LYS cc_start: 0.8954 (ttmt) cc_final: 0.8432 (ttmt) REVERT: I 507 MET cc_start: 0.7948 (mpp) cc_final: 0.7085 (mmp) REVERT: I 510 ASP cc_start: 0.8477 (m-30) cc_final: 0.8043 (m-30) REVERT: I 561 ARG cc_start: 0.8271 (ptt90) cc_final: 0.7801 (ppt170) REVERT: I 564 GLN cc_start: 0.8600 (pp30) cc_final: 0.7761 (pp30) REVERT: I 565 ARG cc_start: 0.8395 (ptp-110) cc_final: 0.7653 (ptp-110) REVERT: I 605 THR cc_start: 0.8364 (m) cc_final: 0.7770 (m) REVERT: I 608 MET cc_start: 0.8733 (mtm) cc_final: 0.8447 (mtp) REVERT: I 636 LEU cc_start: 0.9418 (tp) cc_final: 0.9181 (mt) REVERT: I 672 TYR cc_start: 0.8231 (t80) cc_final: 0.7988 (t80) REVERT: L 65 HIS cc_start: 0.7854 (m90) cc_final: 0.7548 (m90) REVERT: M 127 TRP cc_start: 0.8918 (m-10) cc_final: 0.8475 (m-10) REVERT: M 134 GLU cc_start: 0.8600 (mp0) cc_final: 0.8105 (mp0) REVERT: M 137 TRP cc_start: 0.7854 (m100) cc_final: 0.7049 (m100) REVERT: M 146 ASN cc_start: 0.8301 (m-40) cc_final: 0.7787 (m-40) REVERT: M 164 ARG cc_start: 0.7699 (ttt90) cc_final: 0.7275 (ttt90) REVERT: M 169 PHE cc_start: 0.6767 (t80) cc_final: 0.6128 (t80) REVERT: M 224 ASN cc_start: 0.9140 (m-40) cc_final: 0.8896 (m-40) REVERT: M 240 CYS cc_start: 0.5062 (m) cc_final: 0.4708 (m) REVERT: M 243 PHE cc_start: 0.6641 (p90) cc_final: 0.6404 (p90) REVERT: M 259 ASP cc_start: 0.9049 (m-30) cc_final: 0.8764 (p0) REVERT: M 271 GLU cc_start: 0.8436 (pp20) cc_final: 0.8125 (pp20) REVERT: M 272 LYS cc_start: 0.9349 (ptmt) cc_final: 0.9055 (tmmt) REVERT: M 334 LEU cc_start: 0.7785 (mp) cc_final: 0.7426 (mp) REVERT: M 335 ASN cc_start: 0.9191 (p0) cc_final: 0.8744 (p0) REVERT: M 336 TYR cc_start: 0.9313 (m-80) cc_final: 0.9062 (m-80) REVERT: M 408 GLU cc_start: 0.8744 (mm-30) cc_final: 0.8461 (tp30) REVERT: N 23 MET cc_start: 0.7600 (ttm) cc_final: 0.7300 (ttm) REVERT: N 36 HIS cc_start: 0.8223 (p90) cc_final: 0.7814 (p90) REVERT: N 37 LEU cc_start: 0.7964 (mp) cc_final: 0.7737 (mp) REVERT: N 42 GLU cc_start: 0.7908 (mt-10) cc_final: 0.7697 (mt-10) REVERT: N 52 GLN cc_start: 0.8623 (pt0) cc_final: 0.8390 (mp10) REVERT: N 58 MET cc_start: 0.8118 (mmp) cc_final: 0.7176 (tpp) REVERT: N 65 HIS cc_start: 0.6761 (p90) cc_final: 0.6544 (p90) REVERT: B 54 PHE cc_start: 0.8573 (m-80) cc_final: 0.8164 (m-80) REVERT: B 72 LEU cc_start: 0.8845 (mt) cc_final: 0.8533 (tt) REVERT: B 74 GLN cc_start: 0.8594 (mt0) cc_final: 0.8336 (mt0) REVERT: B 116 LEU cc_start: 0.8808 (tp) cc_final: 0.8605 (pp) REVERT: B 118 TYR cc_start: 0.7831 (t80) cc_final: 0.7488 (t80) REVERT: B 131 PHE cc_start: 0.8540 (m-10) cc_final: 0.8334 (m-10) REVERT: B 148 TRP cc_start: 0.8842 (t60) cc_final: 0.8278 (t60) REVERT: B 150 LYS cc_start: 0.9298 (mttm) cc_final: 0.8915 (mmtp) REVERT: B 152 ASN cc_start: 0.8847 (t0) cc_final: 0.8379 (t0) REVERT: B 154 LYS cc_start: 0.9118 (mmmm) cc_final: 0.8889 (mmmm) REVERT: B 157 LYS cc_start: 0.8983 (mmtp) cc_final: 0.8503 (mmtp) REVERT: B 158 LEU cc_start: 0.9207 (mm) cc_final: 0.8830 (pp) REVERT: B 159 TYR cc_start: 0.8298 (m-10) cc_final: 0.7719 (m-80) REVERT: B 176 HIS cc_start: 0.8565 (m90) cc_final: 0.8015 (m90) REVERT: B 179 CYS cc_start: 0.8998 (p) cc_final: 0.8653 (p) REVERT: B 196 GLU cc_start: 0.8662 (tt0) cc_final: 0.7842 (tt0) REVERT: B 203 GLN cc_start: 0.9233 (tt0) cc_final: 0.9026 (tt0) REVERT: B 212 LYS cc_start: 0.9168 (tmtt) cc_final: 0.8895 (tmtt) REVERT: B 218 TYR cc_start: 0.9021 (t80) cc_final: 0.7733 (t80) REVERT: B 222 LEU cc_start: 0.8850 (mm) cc_final: 0.8645 (mm) REVERT: B 223 HIS cc_start: 0.8726 (m90) cc_final: 0.8398 (m90) REVERT: B 238 ARG cc_start: 0.8658 (mmp-170) cc_final: 0.7728 (mmp-170) REVERT: B 243 LYS cc_start: 0.8726 (ttmm) cc_final: 0.8475 (ttmm) REVERT: B 257 ASP cc_start: 0.8786 (m-30) cc_final: 0.8481 (m-30) REVERT: B 258 PHE cc_start: 0.8304 (m-80) cc_final: 0.7880 (m-80) REVERT: B 259 PHE cc_start: 0.8615 (t80) cc_final: 0.8342 (t80) REVERT: B 260 GLU cc_start: 0.8362 (pt0) cc_final: 0.7897 (pt0) REVERT: B 264 ASN cc_start: 0.8826 (m-40) cc_final: 0.8298 (m-40) REVERT: B 267 GLU cc_start: 0.8353 (mt-10) cc_final: 0.7915 (mt-10) REVERT: B 278 LYS cc_start: 0.8494 (tttp) cc_final: 0.8097 (tttp) REVERT: B 311 MET cc_start: 0.8832 (mmp) cc_final: 0.8344 (mmm) REVERT: B 314 LEU cc_start: 0.9113 (tt) cc_final: 0.8502 (pp) REVERT: B 323 ILE cc_start: 0.9110 (mt) cc_final: 0.8904 (mt) REVERT: B 325 GLU cc_start: 0.8743 (tp30) cc_final: 0.7572 (tp30) REVERT: B 328 LYS cc_start: 0.9569 (mtpp) cc_final: 0.8878 (mtpp) REVERT: B 329 ILE cc_start: 0.9343 (mm) cc_final: 0.8709 (mm) REVERT: B 331 LYS cc_start: 0.9531 (pptt) cc_final: 0.9253 (pptt) REVERT: B 334 HIS cc_start: 0.7338 (t-170) cc_final: 0.7076 (t70) REVERT: B 338 MET cc_start: 0.7181 (mtm) cc_final: 0.6514 (mtm) REVERT: B 340 ASP cc_start: 0.9196 (t70) cc_final: 0.8836 (t70) REVERT: B 343 ILE cc_start: 0.8905 (mp) cc_final: 0.8617 (mp) REVERT: B 348 GLU cc_start: 0.8845 (mp0) cc_final: 0.8483 (mp0) REVERT: B 352 ARG cc_start: 0.8597 (ttm170) cc_final: 0.8220 (ttm110) REVERT: B 364 LYS cc_start: 0.8975 (ttpp) cc_final: 0.8742 (ttpp) REVERT: B 369 ILE cc_start: 0.8552 (tp) cc_final: 0.7950 (tp) REVERT: B 371 ILE cc_start: 0.8809 (mt) cc_final: 0.8524 (mt) REVERT: B 377 GLU cc_start: 0.8411 (mm-30) cc_final: 0.8033 (mm-30) REVERT: B 380 ILE cc_start: 0.8327 (mm) cc_final: 0.7849 (mm) REVERT: B 381 ASP cc_start: 0.8150 (p0) cc_final: 0.7743 (p0) REVERT: B 388 LEU cc_start: 0.8992 (mm) cc_final: 0.8689 (mm) REVERT: B 391 GLN cc_start: 0.8764 (tm-30) cc_final: 0.8179 (tm-30) REVERT: B 392 CYS cc_start: 0.8757 (p) cc_final: 0.8471 (p) REVERT: B 395 ASP cc_start: 0.8609 (m-30) cc_final: 0.8133 (m-30) REVERT: B 410 GLU cc_start: 0.8070 (pt0) cc_final: 0.7792 (pt0) REVERT: B 425 ASP cc_start: 0.8067 (m-30) cc_final: 0.7694 (m-30) REVERT: B 426 LYS cc_start: 0.9092 (mttm) cc_final: 0.8561 (mttm) REVERT: B 427 TRP cc_start: 0.8728 (t60) cc_final: 0.8282 (t60) REVERT: B 436 GLN cc_start: 0.8721 (tp40) cc_final: 0.8151 (tp40) REVERT: B 442 LEU cc_start: 0.8463 (tt) cc_final: 0.8146 (tt) outliers start: 2 outliers final: 1 residues processed: 1386 average time/residue: 0.1959 time to fit residues: 417.0102 Evaluate side-chains 1345 residues out of total 3257 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1344 time to evaluate : 1.088 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 92 optimal weight: 6.9990 chunk 13 optimal weight: 9.9990 chunk 204 optimal weight: 0.9980 chunk 254 optimal weight: 3.9990 chunk 267 optimal weight: 9.9990 chunk 129 optimal weight: 0.9990 chunk 271 optimal weight: 2.9990 chunk 182 optimal weight: 0.4980 chunk 105 optimal weight: 0.9990 chunk 63 optimal weight: 3.9990 chunk 50 optimal weight: 5.9990 overall best weight: 1.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 368 GLN D 109 HIS ** D 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 300 ASN I 509 GLN ** I 520 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 280 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 311 ASN B 220 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3832 r_free = 0.3832 target = 0.123350 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3371 r_free = 0.3371 target = 0.090432 restraints weight = 77526.114| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3428 r_free = 0.3428 target = 0.093755 restraints weight = 48735.536| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3467 r_free = 0.3467 target = 0.096145 restraints weight = 34271.325| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.3493 r_free = 0.3493 target = 0.097776 restraints weight = 26226.383| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 34)----------------| | r_work = 0.3512 r_free = 0.3512 target = 0.099020 restraints weight = 21446.219| |-----------------------------------------------------------------------------| r_work (final): 0.3489 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7559 moved from start: 0.3621 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.159 29362 Z= 0.152 Angle : 0.659 21.908 39737 Z= 0.343 Chirality : 0.042 0.489 4563 Planarity : 0.004 0.073 5073 Dihedral : 4.817 54.267 3954 Min Nonbonded Distance : 2.203 Molprobity Statistics. All-atom Clashscore : 9.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.93 % Favored : 95.07 % Rotamer: Outliers : 0.00 % Allowed : 0.52 % Favored : 99.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.96 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.57 (0.14), residues: 3589 helix: 1.41 (0.11), residues: 2260 sheet: -0.54 (0.35), residues: 230 loop : -1.60 (0.19), residues: 1099 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG D 244 TYR 0.041 0.001 TYR F 241 PHE 0.062 0.001 PHE I 303 TRP 0.039 0.002 TRP H 75 HIS 0.011 0.001 HIS D 109 Details of bonding type rmsd covalent geometry : bond 0.00314 (29358) covalent geometry : angle 0.64986 (39733) SS BOND : bond 0.00048 ( 2) SS BOND : angle 10.89849 ( 4) hydrogen bonds : bond 0.04112 ( 1682) hydrogen bonds : angle 4.51303 ( 4944) metal coordination : bond 0.01216 ( 2) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1389 residues out of total 3257 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1389 time to evaluate : 0.900 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 45 GLU cc_start: 0.8575 (tp30) cc_final: 0.8303 (tp30) REVERT: A 55 MET cc_start: 0.8822 (tmm) cc_final: 0.6862 (tmm) REVERT: A 56 ARG cc_start: 0.8796 (ptm-80) cc_final: 0.8269 (ptm-80) REVERT: A 58 GLU cc_start: 0.9095 (mp0) cc_final: 0.8721 (mp0) REVERT: A 59 ARG cc_start: 0.8522 (mmt90) cc_final: 0.7955 (mmt90) REVERT: A 61 GLN cc_start: 0.9329 (tm-30) cc_final: 0.9035 (tm-30) REVERT: A 91 TYR cc_start: 0.8918 (t80) cc_final: 0.8100 (t80) REVERT: A 95 HIS cc_start: 0.8929 (t-90) cc_final: 0.8571 (t-90) REVERT: A 96 ARG cc_start: 0.9372 (ppt170) cc_final: 0.8997 (ttp80) REVERT: A 97 LYS cc_start: 0.9353 (tttt) cc_final: 0.8933 (tttt) REVERT: A 100 GLU cc_start: 0.9091 (pt0) cc_final: 0.8708 (mt-10) REVERT: A 136 LYS cc_start: 0.9336 (mmtt) cc_final: 0.9043 (mmtt) REVERT: A 137 LYS cc_start: 0.9419 (tttm) cc_final: 0.9170 (ttpp) REVERT: A 142 LEU cc_start: 0.9071 (tp) cc_final: 0.8842 (tp) REVERT: A 143 GLU cc_start: 0.9017 (mt-10) cc_final: 0.8756 (mm-30) REVERT: A 144 LYS cc_start: 0.9448 (pttp) cc_final: 0.9124 (pttm) REVERT: A 145 LEU cc_start: 0.9214 (mt) cc_final: 0.8793 (pp) REVERT: A 149 LEU cc_start: 0.9041 (tt) cc_final: 0.8617 (tt) REVERT: A 150 LYS cc_start: 0.8506 (mppt) cc_final: 0.8016 (mppt) REVERT: A 153 LYS cc_start: 0.9261 (pttp) cc_final: 0.8667 (tptp) REVERT: A 162 ARG cc_start: 0.8128 (ptp-170) cc_final: 0.7590 (ptm160) REVERT: A 202 CYS cc_start: 0.8648 (m) cc_final: 0.8204 (m) REVERT: A 204 ASN cc_start: 0.8710 (m110) cc_final: 0.8350 (m110) REVERT: A 209 SER cc_start: 0.9181 (m) cc_final: 0.8761 (p) REVERT: A 221 TYR cc_start: 0.8712 (m-10) cc_final: 0.8140 (m-10) REVERT: A 224 LYS cc_start: 0.9019 (mtmm) cc_final: 0.8813 (mtmt) REVERT: A 288 ASN cc_start: 0.8641 (m110) cc_final: 0.8108 (m110) REVERT: A 304 GLN cc_start: 0.8489 (tp40) cc_final: 0.7954 (tm-30) REVERT: A 305 GLU cc_start: 0.8712 (mt-10) cc_final: 0.8270 (mt-10) REVERT: A 309 ASN cc_start: 0.8066 (m-40) cc_final: 0.7663 (m-40) REVERT: A 311 ILE cc_start: 0.9291 (mm) cc_final: 0.9015 (pt) REVERT: A 317 LYS cc_start: 0.8564 (ptpp) cc_final: 0.8226 (ptpp) REVERT: A 321 GLU cc_start: 0.8760 (mm-30) cc_final: 0.8537 (mm-30) REVERT: A 323 GLU cc_start: 0.9007 (mp0) cc_final: 0.8501 (pm20) REVERT: A 325 GLN cc_start: 0.8622 (mp10) cc_final: 0.8249 (mp10) REVERT: A 328 ASP cc_start: 0.8856 (m-30) cc_final: 0.8266 (t70) REVERT: A 335 GLU cc_start: 0.7992 (pp20) cc_final: 0.7569 (tm-30) REVERT: A 337 LYS cc_start: 0.7816 (mmpt) cc_final: 0.7609 (mmtm) REVERT: A 343 LYS cc_start: 0.9089 (ptpp) cc_final: 0.8734 (ptpp) REVERT: A 353 LEU cc_start: 0.8404 (mt) cc_final: 0.7872 (pp) REVERT: A 363 ARG cc_start: 0.8650 (ttm-80) cc_final: 0.8069 (ttm-80) REVERT: A 371 ASN cc_start: 0.7710 (m-40) cc_final: 0.7447 (m110) REVERT: A 386 MET cc_start: 0.8286 (mmp) cc_final: 0.7872 (mmp) REVERT: A 393 PHE cc_start: 0.8858 (m-80) cc_final: 0.8059 (m-80) REVERT: A 401 GLU cc_start: 0.8516 (pt0) cc_final: 0.7941 (pp20) REVERT: A 403 GLU cc_start: 0.8902 (mt-10) cc_final: 0.8629 (mt-10) REVERT: A 410 GLU cc_start: 0.7988 (tm-30) cc_final: 0.7638 (tm-30) REVERT: A 422 LYS cc_start: 0.8400 (mmpt) cc_final: 0.7771 (mmpt) REVERT: A 424 LEU cc_start: 0.7357 (tp) cc_final: 0.6952 (pt) REVERT: A 425 TYR cc_start: 0.8019 (m-80) cc_final: 0.7808 (m-80) REVERT: A 430 ASP cc_start: 0.8544 (t0) cc_final: 0.8173 (t0) REVERT: A 437 GLU cc_start: 0.8409 (mt-10) cc_final: 0.8035 (mt-10) REVERT: A 438 LYS cc_start: 0.8996 (mmmm) cc_final: 0.8779 (mtpp) REVERT: A 442 MET cc_start: 0.8401 (tmm) cc_final: 0.7944 (tmm) REVERT: A 444 LYS cc_start: 0.8718 (tttm) cc_final: 0.8064 (tttm) REVERT: A 447 GLN cc_start: 0.8645 (mt0) cc_final: 0.7967 (mt0) REVERT: A 448 ARG cc_start: 0.8697 (ttm-80) cc_final: 0.8012 (ttm-80) REVERT: A 449 ARG cc_start: 0.8387 (mmm-85) cc_final: 0.7840 (mmm-85) REVERT: A 453 MET cc_start: 0.7891 (tmm) cc_final: 0.7362 (tmm) REVERT: A 454 MET cc_start: 0.7976 (mmm) cc_final: 0.7511 (mmm) REVERT: A 456 ARG cc_start: 0.8879 (ttt90) cc_final: 0.8080 (tpp80) REVERT: A 467 LYS cc_start: 0.8504 (tptt) cc_final: 0.8024 (tptt) REVERT: C 15 LEU cc_start: 0.8830 (mt) cc_final: 0.8491 (tt) REVERT: C 21 MET cc_start: 0.7924 (ttm) cc_final: 0.7505 (ttm) REVERT: C 65 LYS cc_start: 0.8634 (mtmt) cc_final: 0.8118 (mtmm) REVERT: C 80 GLN cc_start: 0.8990 (mt0) cc_final: 0.8673 (mt0) REVERT: C 82 GLN cc_start: 0.8433 (tm-30) cc_final: 0.8214 (tm-30) REVERT: C 91 GLU cc_start: 0.8149 (pp20) cc_final: 0.7738 (pm20) REVERT: C 100 PHE cc_start: 0.8353 (t80) cc_final: 0.7906 (t80) REVERT: C 106 GLN cc_start: 0.8423 (mm-40) cc_final: 0.8183 (mm-40) REVERT: C 115 LYS cc_start: 0.9077 (mttm) cc_final: 0.8744 (mmtp) REVERT: C 118 LEU cc_start: 0.8655 (tt) cc_final: 0.8370 (tt) REVERT: C 126 GLN cc_start: 0.8793 (mt0) cc_final: 0.8307 (mt0) REVERT: C 133 MET cc_start: 0.8480 (mmp) cc_final: 0.7842 (mmp) REVERT: C 165 ASP cc_start: 0.8120 (m-30) cc_final: 0.7544 (m-30) REVERT: C 186 TYR cc_start: 0.8522 (t80) cc_final: 0.8305 (t80) REVERT: C 190 MET cc_start: 0.8032 (mtp) cc_final: 0.7509 (mtp) REVERT: C 193 THR cc_start: 0.8459 (m) cc_final: 0.8142 (m) REVERT: C 206 GLU cc_start: 0.8270 (tt0) cc_final: 0.8040 (tt0) REVERT: C 219 ILE cc_start: 0.8889 (mt) cc_final: 0.8580 (mp) REVERT: C 232 LEU cc_start: 0.8872 (mt) cc_final: 0.8534 (mt) REVERT: C 239 GLN cc_start: 0.8914 (tp-100) cc_final: 0.8497 (tp-100) REVERT: C 240 GLN cc_start: 0.8796 (tp40) cc_final: 0.8438 (tp40) REVERT: C 243 LYS cc_start: 0.8859 (tttp) cc_final: 0.8561 (tttp) REVERT: C 244 TYR cc_start: 0.8613 (p90) cc_final: 0.7951 (p90) REVERT: C 247 GLN cc_start: 0.8166 (pm20) cc_final: 0.7872 (pm20) REVERT: C 252 PHE cc_start: 0.8635 (m-10) cc_final: 0.8235 (m-10) REVERT: C 254 LYS cc_start: 0.8629 (mtpp) cc_final: 0.7915 (mmmm) REVERT: C 258 ASN cc_start: 0.8251 (p0) cc_final: 0.7989 (p0) REVERT: C 261 HIS cc_start: 0.7410 (m-70) cc_final: 0.5866 (m-70) REVERT: C 265 GLN cc_start: 0.8981 (tt0) cc_final: 0.8752 (tt0) REVERT: C 274 GLU cc_start: 0.8400 (mm-30) cc_final: 0.8089 (mm-30) REVERT: C 276 ARG cc_start: 0.8765 (ttm-80) cc_final: 0.8317 (ttm-80) REVERT: C 282 HIS cc_start: 0.8390 (m90) cc_final: 0.7470 (m90) REVERT: C 286 PHE cc_start: 0.8803 (m-80) cc_final: 0.8454 (m-10) REVERT: C 292 MET cc_start: 0.6948 (tpt) cc_final: 0.6571 (tpt) REVERT: C 294 LEU cc_start: 0.8770 (mp) cc_final: 0.8431 (mt) REVERT: C 305 LYS cc_start: 0.9330 (tttt) cc_final: 0.8844 (tttt) REVERT: C 308 GLN cc_start: 0.8968 (tp-100) cc_final: 0.8349 (tp-100) REVERT: C 309 ARG cc_start: 0.8877 (ttm170) cc_final: 0.8638 (ttm170) REVERT: C 310 LEU cc_start: 0.9088 (mt) cc_final: 0.8840 (mt) REVERT: C 320 GLN cc_start: 0.8789 (tp40) cc_final: 0.8525 (tp40) REVERT: C 321 ASP cc_start: 0.8429 (m-30) cc_final: 0.8192 (m-30) REVERT: C 333 GLU cc_start: 0.8378 (mp0) cc_final: 0.8142 (mp0) REVERT: C 340 HIS cc_start: 0.8260 (m90) cc_final: 0.7593 (m-70) REVERT: C 341 MET cc_start: 0.7621 (mmm) cc_final: 0.6871 (mmm) REVERT: C 343 GLU cc_start: 0.8382 (pt0) cc_final: 0.7781 (pp20) REVERT: C 346 GLU cc_start: 0.7964 (mt-10) cc_final: 0.6635 (mt-10) REVERT: C 354 LYS cc_start: 0.9095 (ttmm) cc_final: 0.8736 (ttmm) REVERT: C 355 ASP cc_start: 0.8772 (m-30) cc_final: 0.8527 (m-30) REVERT: C 361 HIS cc_start: 0.7045 (m-70) cc_final: 0.6731 (m90) REVERT: C 365 GLU cc_start: 0.8397 (tp30) cc_final: 0.7622 (tp30) REVERT: C 367 TYR cc_start: 0.8156 (m-80) cc_final: 0.7877 (m-80) REVERT: C 378 GLN cc_start: 0.7931 (mm-40) cc_final: 0.7279 (mm-40) REVERT: C 379 GLU cc_start: 0.8350 (mm-30) cc_final: 0.8069 (mm-30) REVERT: C 382 LYS cc_start: 0.8376 (mttp) cc_final: 0.8005 (mttp) REVERT: C 384 ILE cc_start: 0.8186 (mt) cc_final: 0.7865 (mt) REVERT: C 388 GLU cc_start: 0.8227 (mm-30) cc_final: 0.7860 (mm-30) REVERT: C 402 GLN cc_start: 0.9164 (tp40) cc_final: 0.8900 (tp-100) REVERT: C 404 VAL cc_start: 0.9073 (t) cc_final: 0.8836 (t) REVERT: C 406 LYS cc_start: 0.9390 (mmmm) cc_final: 0.9098 (mmmm) REVERT: D 181 GLU cc_start: 0.8613 (pm20) cc_final: 0.8266 (pm20) REVERT: D 185 ILE cc_start: 0.9079 (mm) cc_final: 0.8704 (mt) REVERT: D 188 LYS cc_start: 0.9208 (mttt) cc_final: 0.8859 (mttt) REVERT: D 197 TYR cc_start: 0.7218 (t80) cc_final: 0.6797 (t80) REVERT: D 203 GLU cc_start: 0.8554 (mp0) cc_final: 0.8240 (mp0) REVERT: D 231 HIS cc_start: 0.9035 (m-70) cc_final: 0.8721 (m-70) REVERT: D 242 ARG cc_start: 0.8875 (ttt180) cc_final: 0.8245 (ttm170) REVERT: D 250 PHE cc_start: 0.8399 (t80) cc_final: 0.8037 (t80) REVERT: D 253 GLU cc_start: 0.8634 (pp20) cc_final: 0.8300 (pm20) REVERT: D 261 TYR cc_start: 0.7763 (t80) cc_final: 0.7262 (t80) REVERT: D 264 LEU cc_start: 0.9200 (tp) cc_final: 0.8944 (tp) REVERT: D 281 PHE cc_start: 0.8887 (t80) cc_final: 0.8281 (t80) REVERT: D 286 MET cc_start: 0.8437 (mtm) cc_final: 0.7953 (mmp) REVERT: D 302 ARG cc_start: 0.8949 (mmm-85) cc_final: 0.8361 (mmm160) REVERT: D 306 GLU cc_start: 0.8722 (mt-10) cc_final: 0.8232 (mm-30) REVERT: D 314 LYS cc_start: 0.9095 (mttp) cc_final: 0.8817 (mtpp) REVERT: D 316 TYR cc_start: 0.8229 (m-10) cc_final: 0.7587 (m-10) REVERT: D 318 ASN cc_start: 0.8131 (p0) cc_final: 0.6565 (p0) REVERT: D 321 PHE cc_start: 0.8945 (m-80) cc_final: 0.8607 (m-80) REVERT: D 323 GLU cc_start: 0.8506 (pm20) cc_final: 0.7549 (tp30) REVERT: D 329 GLU cc_start: 0.7754 (mp0) cc_final: 0.7244 (mp0) REVERT: D 334 LYS cc_start: 0.8864 (tttp) cc_final: 0.8577 (tttp) REVERT: D 337 LYS cc_start: 0.8745 (tppp) cc_final: 0.8450 (tppp) REVERT: D 341 GLN cc_start: 0.8237 (pp30) cc_final: 0.6989 (pp30) REVERT: D 342 MET cc_start: 0.7668 (tpp) cc_final: 0.7187 (tpp) REVERT: D 344 THR cc_start: 0.8821 (t) cc_final: 0.8577 (t) REVERT: D 345 GLU cc_start: 0.7961 (pt0) cc_final: 0.7459 (pt0) REVERT: D 353 ASP cc_start: 0.6295 (t0) cc_final: 0.5742 (t0) REVERT: D 354 GLN cc_start: 0.7999 (tt0) cc_final: 0.7772 (pt0) REVERT: D 360 HIS cc_start: 0.7609 (m170) cc_final: 0.7199 (m170) REVERT: D 374 ILE cc_start: 0.8453 (mt) cc_final: 0.8182 (mt) REVERT: D 380 GLN cc_start: 0.8935 (mt0) cc_final: 0.8700 (mt0) REVERT: D 383 ASN cc_start: 0.7824 (m-40) cc_final: 0.7309 (m-40) REVERT: D 386 GLU cc_start: 0.8598 (tm-30) cc_final: 0.8335 (tm-30) REVERT: E 26 ASP cc_start: 0.8731 (p0) cc_final: 0.7353 (t0) REVERT: E 30 LYS cc_start: 0.8362 (mmmt) cc_final: 0.7711 (mmmt) REVERT: E 37 GLN cc_start: 0.9321 (mm110) cc_final: 0.8754 (mm-40) REVERT: E 52 PHE cc_start: 0.8036 (m-80) cc_final: 0.7450 (m-80) REVERT: E 64 LYS cc_start: 0.8320 (mtmt) cc_final: 0.7837 (mtmt) REVERT: E 82 LEU cc_start: 0.8013 (mt) cc_final: 0.7712 (mt) REVERT: E 90 MET cc_start: 0.4579 (ttt) cc_final: 0.4374 (ttt) REVERT: E 93 MET cc_start: 0.8430 (mmm) cc_final: 0.6683 (tmm) REVERT: E 115 GLU cc_start: 0.8483 (tp30) cc_final: 0.8024 (tp30) REVERT: E 122 GLU cc_start: 0.8299 (tm-30) cc_final: 0.7845 (tm-30) REVERT: E 134 ILE cc_start: 0.8175 (tt) cc_final: 0.7787 (mt) REVERT: E 204 GLN cc_start: 0.7887 (mm-40) cc_final: 0.7624 (mm-40) REVERT: E 220 GLN cc_start: 0.7838 (mp10) cc_final: 0.7144 (mp10) REVERT: E 221 TYR cc_start: 0.7782 (p90) cc_final: 0.7484 (p90) REVERT: E 222 TYR cc_start: 0.7128 (p90) cc_final: 0.6833 (p90) REVERT: E 224 LEU cc_start: 0.8587 (mm) cc_final: 0.8314 (tp) REVERT: E 230 LYS cc_start: 0.8767 (ptmt) cc_final: 0.7510 (ptmt) REVERT: E 234 ASP cc_start: 0.8112 (t0) cc_final: 0.7096 (t0) REVERT: E 238 LEU cc_start: 0.7915 (mt) cc_final: 0.7207 (mt) REVERT: E 239 GLU cc_start: 0.7950 (tp30) cc_final: 0.7384 (tp30) REVERT: E 245 TYR cc_start: 0.6665 (t80) cc_final: 0.6033 (t80) REVERT: E 248 ASN cc_start: 0.8214 (m110) cc_final: 0.7828 (m110) REVERT: E 249 THR cc_start: 0.8257 (m) cc_final: 0.7942 (p) REVERT: E 250 LEU cc_start: 0.8708 (mt) cc_final: 0.8340 (mt) REVERT: E 267 PHE cc_start: 0.8645 (m-80) cc_final: 0.8394 (m-80) REVERT: E 268 ASP cc_start: 0.8370 (t70) cc_final: 0.7945 (t70) REVERT: E 271 GLU cc_start: 0.8873 (mt-10) cc_final: 0.8636 (mt-10) REVERT: E 272 LYS cc_start: 0.8854 (mttp) cc_final: 0.8012 (mmtp) REVERT: E 274 GLU cc_start: 0.8307 (tm-30) cc_final: 0.7946 (tm-30) REVERT: E 275 GLN cc_start: 0.8658 (tm-30) cc_final: 0.8193 (tm-30) REVERT: E 299 LYS cc_start: 0.8900 (mttm) cc_final: 0.8597 (mttm) REVERT: E 308 CYS cc_start: 0.8866 (m) cc_final: 0.8541 (m) REVERT: E 315 ILE cc_start: 0.9018 (mm) cc_final: 0.8070 (tp) REVERT: E 316 HIS cc_start: 0.8964 (m90) cc_final: 0.8169 (m-70) REVERT: E 318 LEU cc_start: 0.8502 (tp) cc_final: 0.8194 (tp) REVERT: E 319 MET cc_start: 0.8359 (mtm) cc_final: 0.7542 (mtm) REVERT: E 321 GLN cc_start: 0.8803 (mm-40) cc_final: 0.8160 (mm-40) REVERT: E 323 ILE cc_start: 0.8925 (mt) cc_final: 0.8537 (mt) REVERT: E 324 LYS cc_start: 0.9249 (mtmt) cc_final: 0.8584 (mtmm) REVERT: E 326 LYS cc_start: 0.8822 (mttt) cc_final: 0.8533 (mttt) REVERT: E 329 ASN cc_start: 0.6940 (m-40) cc_final: 0.6432 (m-40) REVERT: E 331 ILE cc_start: 0.8592 (mt) cc_final: 0.8377 (mt) REVERT: F 49 LEU cc_start: 0.8604 (tp) cc_final: 0.8290 (pp) REVERT: F 81 ILE cc_start: 0.8377 (mm) cc_final: 0.8102 (mm) REVERT: F 82 GLU cc_start: 0.7277 (pm20) cc_final: 0.5878 (pp20) REVERT: F 84 MET cc_start: 0.7485 (mpp) cc_final: 0.5678 (mpp) REVERT: F 101 ASP cc_start: 0.8580 (t0) cc_final: 0.8177 (t0) REVERT: F 103 GLU cc_start: 0.8642 (pm20) cc_final: 0.8373 (pm20) REVERT: F 104 TYR cc_start: 0.8600 (t80) cc_final: 0.8246 (t80) REVERT: F 106 TYR cc_start: 0.8763 (m-10) cc_final: 0.8484 (m-80) REVERT: F 107 THR cc_start: 0.9205 (p) cc_final: 0.8646 (p) REVERT: F 108 LYS cc_start: 0.8942 (mmpt) cc_final: 0.8265 (mmtt) REVERT: F 109 GLU cc_start: 0.9028 (tt0) cc_final: 0.8391 (tp30) REVERT: F 113 LYS cc_start: 0.8605 (mmpt) cc_final: 0.8142 (tppt) REVERT: F 116 PHE cc_start: 0.8401 (m-80) cc_final: 0.7864 (m-80) REVERT: F 119 LEU cc_start: 0.8350 (mm) cc_final: 0.7578 (mm) REVERT: F 125 TYR cc_start: 0.7759 (p90) cc_final: 0.7405 (p90) REVERT: F 139 HIS cc_start: 0.8720 (t-90) cc_final: 0.8169 (t-90) REVERT: F 153 LYS cc_start: 0.6759 (ttmm) cc_final: 0.6302 (ttpp) REVERT: F 193 GLU cc_start: 0.7209 (mp0) cc_final: 0.6926 (mp0) REVERT: F 196 GLU cc_start: 0.8098 (mp0) cc_final: 0.7746 (mp0) REVERT: F 219 GLU cc_start: 0.8499 (tp30) cc_final: 0.7968 (tp30) REVERT: F 229 LYS cc_start: 0.8446 (mtpp) cc_final: 0.7933 (mtpp) REVERT: F 232 HIS cc_start: 0.8879 (t70) cc_final: 0.7698 (t70) REVERT: F 236 LYS cc_start: 0.8826 (mmpt) cc_final: 0.7928 (mmpt) REVERT: F 239 LEU cc_start: 0.9118 (tp) cc_final: 0.8525 (tp) REVERT: F 240 GLU cc_start: 0.8675 (mm-30) cc_final: 0.7988 (mm-30) REVERT: F 243 LYS cc_start: 0.9101 (mtpt) cc_final: 0.8503 (mtpt) REVERT: F 274 LYS cc_start: 0.7758 (ptmt) cc_final: 0.7323 (mmtm) REVERT: F 276 LYS cc_start: 0.8637 (mttp) cc_final: 0.8172 (mttt) REVERT: F 278 ASP cc_start: 0.8209 (m-30) cc_final: 0.7865 (m-30) REVERT: F 279 PHE cc_start: 0.8215 (t80) cc_final: 0.7782 (t80) REVERT: F 283 CYS cc_start: 0.8971 (m) cc_final: 0.8567 (m) REVERT: F 302 MET cc_start: 0.8895 (ttp) cc_final: 0.8640 (ttp) REVERT: F 307 ASN cc_start: 0.8365 (m-40) cc_final: 0.7960 (m110) REVERT: F 308 LYS cc_start: 0.8923 (mmmm) cc_final: 0.8462 (mmmm) REVERT: F 309 PHE cc_start: 0.8622 (t80) cc_final: 0.8351 (t80) REVERT: F 314 ASP cc_start: 0.7121 (m-30) cc_final: 0.6804 (p0) REVERT: G 65 GLN cc_start: 0.8887 (mt0) cc_final: 0.8425 (mt0) REVERT: G 68 ASN cc_start: 0.8716 (m110) cc_final: 0.8474 (m110) REVERT: G 93 GLN cc_start: 0.9229 (pt0) cc_final: 0.8704 (pp30) REVERT: G 94 ASN cc_start: 0.9011 (m-40) cc_final: 0.8313 (m-40) REVERT: G 97 LYS cc_start: 0.8990 (mmtp) cc_final: 0.8466 (mmmt) REVERT: G 98 HIS cc_start: 0.8906 (m-70) cc_final: 0.8186 (m-70) REVERT: G 107 ARG cc_start: 0.8152 (ptp-170) cc_final: 0.7765 (ptp-170) REVERT: G 108 MET cc_start: 0.7106 (ttm) cc_final: 0.6844 (ttm) REVERT: G 111 ILE cc_start: 0.8442 (mt) cc_final: 0.7902 (tp) REVERT: G 113 TYR cc_start: 0.8035 (m-80) cc_final: 0.7285 (m-80) REVERT: G 115 VAL cc_start: 0.8380 (m) cc_final: 0.7985 (m) REVERT: G 117 LEU cc_start: 0.8925 (mt) cc_final: 0.8719 (mt) REVERT: G 118 LYS cc_start: 0.9111 (ttpp) cc_final: 0.8851 (ttpp) REVERT: G 122 MET cc_start: 0.7664 (ttm) cc_final: 0.7151 (ttm) REVERT: G 126 ARG cc_start: 0.7919 (tpm170) cc_final: 0.6786 (tpm170) REVERT: G 128 LEU cc_start: 0.8981 (tp) cc_final: 0.8399 (tp) REVERT: G 129 GLU cc_start: 0.8839 (mm-30) cc_final: 0.7600 (mm-30) REVERT: G 134 GLU cc_start: 0.8875 (tt0) cc_final: 0.8656 (tt0) REVERT: G 142 GLN cc_start: 0.8406 (mp10) cc_final: 0.7678 (mp10) REVERT: G 145 LEU cc_start: 0.8147 (mp) cc_final: 0.7700 (mp) REVERT: G 147 GLN cc_start: 0.7268 (mp10) cc_final: 0.6446 (mp10) REVERT: G 150 GLN cc_start: 0.8305 (mm-40) cc_final: 0.8046 (mm110) REVERT: G 156 PHE cc_start: 0.8491 (t80) cc_final: 0.7769 (t80) REVERT: G 158 ILE cc_start: 0.8629 (mm) cc_final: 0.8214 (mm) REVERT: G 166 ASP cc_start: 0.8580 (m-30) cc_final: 0.8270 (m-30) REVERT: G 176 GLU cc_start: 0.8425 (tt0) cc_final: 0.7970 (tt0) REVERT: G 186 LEU cc_start: 0.8580 (tp) cc_final: 0.8101 (tp) REVERT: G 188 ILE cc_start: 0.9089 (mt) cc_final: 0.8800 (mt) REVERT: G 189 GLU cc_start: 0.9108 (mt-10) cc_final: 0.8788 (mt-10) REVERT: G 190 GLN cc_start: 0.8772 (mt0) cc_final: 0.7698 (mt0) REVERT: G 194 ARG cc_start: 0.8715 (mtp85) cc_final: 0.8186 (mtp-110) REVERT: G 196 ASN cc_start: 0.8988 (m110) cc_final: 0.8700 (m110) REVERT: G 198 TYR cc_start: 0.8154 (t80) cc_final: 0.7567 (t80) REVERT: G 199 LYS cc_start: 0.8909 (tttp) cc_final: 0.8542 (pttt) REVERT: G 206 GLN cc_start: 0.9051 (tp-100) cc_final: 0.8838 (tp-100) REVERT: G 212 GLU cc_start: 0.8761 (tt0) cc_final: 0.8379 (tt0) REVERT: G 218 LYS cc_start: 0.9476 (tptp) cc_final: 0.9113 (tptp) REVERT: H 14 LYS cc_start: 0.8713 (ttmt) cc_final: 0.8352 (ttmt) REVERT: H 22 ASN cc_start: 0.8681 (m-40) cc_final: 0.8379 (m-40) REVERT: H 23 GLN cc_start: 0.8991 (mt0) cc_final: 0.8473 (mt0) REVERT: H 41 LEU cc_start: 0.8780 (tt) cc_final: 0.8413 (tt) REVERT: H 57 TRP cc_start: 0.8600 (t-100) cc_final: 0.8262 (t-100) REVERT: H 79 GLN cc_start: 0.8793 (mt0) cc_final: 0.8286 (mp10) REVERT: H 106 MET cc_start: 0.8628 (tmm) cc_final: 0.8330 (tmm) REVERT: H 107 GLU cc_start: 0.9000 (mt-10) cc_final: 0.8369 (mt-10) REVERT: H 154 GLN cc_start: 0.7956 (mt0) cc_final: 0.7409 (mt0) REVERT: H 161 MET cc_start: 0.7721 (tpp) cc_final: 0.7408 (mmm) REVERT: H 163 LEU cc_start: 0.8800 (mt) cc_final: 0.8567 (mt) REVERT: H 196 GLN cc_start: 0.8426 (mp10) cc_final: 0.8032 (mp10) REVERT: I 92 LEU cc_start: 0.9079 (mt) cc_final: 0.8810 (mt) REVERT: I 127 ARG cc_start: 0.9282 (tpt90) cc_final: 0.8908 (tpt90) REVERT: I 128 PHE cc_start: 0.8404 (t80) cc_final: 0.8127 (t80) REVERT: I 322 MET cc_start: 0.8493 (ttt) cc_final: 0.8034 (ttt) REVERT: I 380 LEU cc_start: 0.9292 (mt) cc_final: 0.9045 (pp) REVERT: I 386 ASN cc_start: 0.8826 (t0) cc_final: 0.8437 (t0) REVERT: I 391 PHE cc_start: 0.8814 (m-80) cc_final: 0.8403 (m-80) REVERT: I 405 ASN cc_start: 0.8494 (t0) cc_final: 0.7907 (p0) REVERT: I 422 LEU cc_start: 0.8812 (tp) cc_final: 0.8541 (tp) REVERT: I 425 TYR cc_start: 0.8117 (t80) cc_final: 0.7732 (t80) REVERT: I 442 LEU cc_start: 0.8958 (tp) cc_final: 0.8719 (tp) REVERT: I 443 GLU cc_start: 0.7769 (tm-30) cc_final: 0.6669 (tm-30) REVERT: I 444 ASP cc_start: 0.7961 (m-30) cc_final: 0.6969 (m-30) REVERT: I 447 ASN cc_start: 0.8340 (m-40) cc_final: 0.7316 (m-40) REVERT: I 450 MET cc_start: 0.8535 (tmm) cc_final: 0.8195 (tmm) REVERT: I 453 PHE cc_start: 0.8332 (t80) cc_final: 0.7996 (t80) REVERT: I 468 LYS cc_start: 0.9104 (tmtt) cc_final: 0.8473 (tmtt) REVERT: I 469 MET cc_start: 0.7850 (mmt) cc_final: 0.7562 (mmt) REVERT: I 488 MET cc_start: 0.7978 (ttm) cc_final: 0.7520 (ttm) REVERT: I 489 ILE cc_start: 0.8556 (mt) cc_final: 0.8220 (mt) REVERT: I 492 LEU cc_start: 0.8762 (mt) cc_final: 0.8377 (pp) REVERT: I 493 LYS cc_start: 0.8931 (ttmt) cc_final: 0.8422 (ttmt) REVERT: I 507 MET cc_start: 0.7946 (mpp) cc_final: 0.7084 (mmp) REVERT: I 510 ASP cc_start: 0.8453 (m-30) cc_final: 0.7983 (m-30) REVERT: I 522 LYS cc_start: 0.8906 (tppp) cc_final: 0.8349 (tppp) REVERT: I 561 ARG cc_start: 0.8169 (ptt90) cc_final: 0.7816 (ppt170) REVERT: I 564 GLN cc_start: 0.8583 (pp30) cc_final: 0.7747 (pp30) REVERT: I 565 ARG cc_start: 0.8385 (ptp-110) cc_final: 0.7721 (ptp-110) REVERT: I 605 THR cc_start: 0.8398 (m) cc_final: 0.7809 (m) REVERT: I 608 MET cc_start: 0.8797 (mtm) cc_final: 0.8488 (mtp) REVERT: L 65 HIS cc_start: 0.7835 (m90) cc_final: 0.7432 (m90) REVERT: M 104 LEU cc_start: 0.9560 (mt) cc_final: 0.9216 (pp) REVERT: M 127 TRP cc_start: 0.8908 (m-10) cc_final: 0.8496 (m-10) REVERT: M 134 GLU cc_start: 0.8555 (mp0) cc_final: 0.8082 (mp0) REVERT: M 137 TRP cc_start: 0.7830 (m100) cc_final: 0.6994 (m100) REVERT: M 146 ASN cc_start: 0.8290 (m-40) cc_final: 0.7779 (m-40) REVERT: M 164 ARG cc_start: 0.7568 (ttt90) cc_final: 0.7328 (ttt90) REVERT: M 169 PHE cc_start: 0.6805 (t80) cc_final: 0.6143 (t80) REVERT: M 224 ASN cc_start: 0.9144 (m-40) cc_final: 0.8900 (m-40) REVERT: M 236 ASN cc_start: 0.8582 (t0) cc_final: 0.8342 (t0) REVERT: M 240 CYS cc_start: 0.5333 (m) cc_final: 0.4940 (m) REVERT: M 259 ASP cc_start: 0.9084 (m-30) cc_final: 0.8784 (p0) REVERT: M 271 GLU cc_start: 0.8407 (pp20) cc_final: 0.8101 (pp20) REVERT: M 272 LYS cc_start: 0.9339 (ptmt) cc_final: 0.9023 (tmmt) REVERT: M 334 LEU cc_start: 0.7822 (mp) cc_final: 0.7410 (mp) REVERT: M 335 ASN cc_start: 0.9175 (p0) cc_final: 0.8728 (p0) REVERT: M 336 TYR cc_start: 0.9310 (m-80) cc_final: 0.9044 (m-80) REVERT: M 408 GLU cc_start: 0.8759 (mm-30) cc_final: 0.8441 (tp30) REVERT: M 413 LYS cc_start: 0.8300 (tmtt) cc_final: 0.8076 (tmtt) REVERT: N 23 MET cc_start: 0.7563 (ttm) cc_final: 0.7255 (ttm) REVERT: N 36 HIS cc_start: 0.8131 (p90) cc_final: 0.7626 (p-80) REVERT: N 38 MET cc_start: 0.7923 (ttp) cc_final: 0.7709 (ttp) REVERT: N 58 MET cc_start: 0.8098 (mmp) cc_final: 0.7138 (tpp) REVERT: N 65 HIS cc_start: 0.6729 (p90) cc_final: 0.6456 (p90) REVERT: B 54 PHE cc_start: 0.8554 (m-80) cc_final: 0.8092 (m-80) REVERT: B 72 LEU cc_start: 0.8847 (mt) cc_final: 0.8490 (tt) REVERT: B 74 GLN cc_start: 0.8603 (mt0) cc_final: 0.8348 (mt0) REVERT: B 118 TYR cc_start: 0.7824 (t80) cc_final: 0.7484 (t80) REVERT: B 148 TRP cc_start: 0.8838 (t60) cc_final: 0.8280 (t60) REVERT: B 150 LYS cc_start: 0.9307 (mttm) cc_final: 0.8903 (mmtp) REVERT: B 152 ASN cc_start: 0.8761 (t0) cc_final: 0.8352 (t0) REVERT: B 153 THR cc_start: 0.8944 (p) cc_final: 0.8741 (p) REVERT: B 154 LYS cc_start: 0.9106 (mmmm) cc_final: 0.8871 (mmmm) REVERT: B 157 LYS cc_start: 0.8977 (mmtp) cc_final: 0.8489 (mmtp) REVERT: B 158 LEU cc_start: 0.9207 (mm) cc_final: 0.8839 (pp) REVERT: B 159 TYR cc_start: 0.8277 (m-10) cc_final: 0.7714 (m-80) REVERT: B 167 LYS cc_start: 0.9110 (mptt) cc_final: 0.8867 (mmtm) REVERT: B 176 HIS cc_start: 0.8237 (m90) cc_final: 0.7970 (m90) REVERT: B 179 CYS cc_start: 0.9038 (p) cc_final: 0.8760 (p) REVERT: B 196 GLU cc_start: 0.8628 (tt0) cc_final: 0.7834 (tt0) REVERT: B 203 GLN cc_start: 0.9293 (tt0) cc_final: 0.9082 (tt0) REVERT: B 212 LYS cc_start: 0.9130 (tmtt) cc_final: 0.8673 (tptp) REVERT: B 213 LYS cc_start: 0.8965 (pttp) cc_final: 0.8626 (pptt) REVERT: B 222 LEU cc_start: 0.8797 (mm) cc_final: 0.8576 (mm) REVERT: B 238 ARG cc_start: 0.8617 (mmp-170) cc_final: 0.7684 (mmp-170) REVERT: B 243 LYS cc_start: 0.8726 (ttmm) cc_final: 0.8005 (tptp) REVERT: B 257 ASP cc_start: 0.8820 (m-30) cc_final: 0.8483 (m-30) REVERT: B 258 PHE cc_start: 0.8218 (m-80) cc_final: 0.7793 (m-80) REVERT: B 259 PHE cc_start: 0.8594 (t80) cc_final: 0.8181 (t80) REVERT: B 260 GLU cc_start: 0.8429 (pt0) cc_final: 0.8031 (pt0) REVERT: B 263 LYS cc_start: 0.8927 (ttmm) cc_final: 0.8515 (mmtm) REVERT: B 264 ASN cc_start: 0.8867 (m-40) cc_final: 0.8343 (m-40) REVERT: B 267 GLU cc_start: 0.8421 (mt-10) cc_final: 0.8033 (mt-10) REVERT: B 276 CYS cc_start: 0.9134 (m) cc_final: 0.8878 (m) REVERT: B 278 LYS cc_start: 0.8523 (tttp) cc_final: 0.8305 (tttp) REVERT: B 300 LYS cc_start: 0.9240 (mmmt) cc_final: 0.8524 (mmmt) REVERT: B 303 LYS cc_start: 0.8938 (ptpt) cc_final: 0.8318 (ptpt) REVERT: B 313 ASN cc_start: 0.8765 (m-40) cc_final: 0.8341 (t0) REVERT: B 314 LEU cc_start: 0.9188 (tt) cc_final: 0.8846 (pp) REVERT: B 316 SER cc_start: 0.9131 (m) cc_final: 0.8813 (p) REVERT: B 318 TYR cc_start: 0.8779 (t80) cc_final: 0.8559 (t80) REVERT: B 325 GLU cc_start: 0.8710 (tp30) cc_final: 0.7527 (tp30) REVERT: B 328 LYS cc_start: 0.9562 (mtpp) cc_final: 0.8852 (mtpp) REVERT: B 329 ILE cc_start: 0.9351 (mm) cc_final: 0.8693 (mm) REVERT: B 331 LYS cc_start: 0.9531 (pptt) cc_final: 0.9263 (pptt) REVERT: B 334 HIS cc_start: 0.7362 (t-170) cc_final: 0.7113 (t70) REVERT: B 338 MET cc_start: 0.7128 (mtm) cc_final: 0.6494 (mtm) REVERT: B 340 ASP cc_start: 0.9209 (t70) cc_final: 0.8830 (t70) REVERT: B 342 PHE cc_start: 0.8240 (m-80) cc_final: 0.7997 (m-80) REVERT: B 343 ILE cc_start: 0.8946 (mp) cc_final: 0.8633 (mp) REVERT: B 348 GLU cc_start: 0.8853 (mp0) cc_final: 0.8509 (mp0) REVERT: B 352 ARG cc_start: 0.8563 (ttm170) cc_final: 0.8186 (ttm110) REVERT: B 360 ILE cc_start: 0.9055 (mt) cc_final: 0.8850 (mt) REVERT: B 364 LYS cc_start: 0.8977 (ttpp) cc_final: 0.8756 (tmtt) REVERT: B 369 ILE cc_start: 0.8613 (tp) cc_final: 0.7733 (tp) REVERT: B 371 ILE cc_start: 0.8867 (mt) cc_final: 0.8391 (mm) REVERT: B 376 LYS cc_start: 0.9157 (ttpp) cc_final: 0.8939 (ttpp) REVERT: B 377 GLU cc_start: 0.8513 (mm-30) cc_final: 0.8068 (mm-30) REVERT: B 380 ILE cc_start: 0.8401 (mm) cc_final: 0.8073 (mm) REVERT: B 381 ASP cc_start: 0.8155 (p0) cc_final: 0.7753 (p0) REVERT: B 388 LEU cc_start: 0.8959 (mm) cc_final: 0.8652 (mm) REVERT: B 391 GLN cc_start: 0.8709 (tm-30) cc_final: 0.8125 (tm-30) REVERT: B 392 CYS cc_start: 0.8733 (p) cc_final: 0.8346 (p) REVERT: B 395 ASP cc_start: 0.8634 (m-30) cc_final: 0.8172 (m-30) REVERT: B 410 GLU cc_start: 0.8012 (pt0) cc_final: 0.7771 (pt0) REVERT: B 414 GLN cc_start: 0.7929 (pm20) cc_final: 0.7299 (pm20) REVERT: B 425 ASP cc_start: 0.8056 (m-30) cc_final: 0.7675 (m-30) REVERT: B 426 LYS cc_start: 0.9088 (mttm) cc_final: 0.8524 (mttm) REVERT: B 427 TRP cc_start: 0.8737 (t60) cc_final: 0.8297 (t60) REVERT: P 43 PHE cc_start: 0.8125 (p90) cc_final: 0.7856 (p90) REVERT: P 51 PHE cc_start: 0.8443 (m-10) cc_final: 0.8106 (m-10) outliers start: 0 outliers final: 0 residues processed: 1389 average time/residue: 0.1955 time to fit residues: 415.5204 Evaluate side-chains 1341 residues out of total 3257 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1341 time to evaluate : 1.063 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 92 optimal weight: 10.0000 chunk 157 optimal weight: 0.9980 chunk 342 optimal weight: 2.9990 chunk 132 optimal weight: 0.8980 chunk 280 optimal weight: 0.0980 chunk 329 optimal weight: 1.9990 chunk 167 optimal weight: 8.9990 chunk 188 optimal weight: 3.9990 chunk 277 optimal weight: 0.9980 chunk 39 optimal weight: 3.9990 chunk 102 optimal weight: 0.8980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 368 GLN A 420 HIS D 349 ASN ** D 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 265 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 300 ASN ** I 293 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 574 HIS ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 255 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3844 r_free = 0.3844 target = 0.124319 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3397 r_free = 0.3397 target = 0.091874 restraints weight = 76919.564| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3454 r_free = 0.3454 target = 0.095237 restraints weight = 48338.671| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3492 r_free = 0.3492 target = 0.097622 restraints weight = 34033.226| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3519 r_free = 0.3519 target = 0.099297 restraints weight = 25989.117| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 38)----------------| | r_work = 0.3536 r_free = 0.3536 target = 0.100477 restraints weight = 21169.522| |-----------------------------------------------------------------------------| r_work (final): 0.3511 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7530 moved from start: 0.3806 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.157 29362 Z= 0.128 Angle : 0.654 23.042 39737 Z= 0.338 Chirality : 0.042 0.497 4563 Planarity : 0.004 0.072 5073 Dihedral : 4.778 54.472 3954 Min Nonbonded Distance : 1.667 Molprobity Statistics. All-atom Clashscore : 8.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.51 % Favored : 95.49 % Rotamer: Outliers : 0.03 % Allowed : 0.58 % Favored : 99.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.96 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.60 (0.14), residues: 3589 helix: 1.45 (0.11), residues: 2256 sheet: -0.44 (0.35), residues: 221 loop : -1.64 (0.19), residues: 1112 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG D 244 TYR 0.040 0.001 TYR F 241 PHE 0.030 0.001 PHE I 303 TRP 0.045 0.002 TRP F 124 HIS 0.005 0.001 HIS F 54 Details of bonding type rmsd covalent geometry : bond 0.00283 (29358) covalent geometry : angle 0.64518 (39733) SS BOND : bond 0.00138 ( 2) SS BOND : angle 10.83917 ( 4) hydrogen bonds : bond 0.03933 ( 1682) hydrogen bonds : angle 4.42780 ( 4944) metal coordination : bond 0.01206 ( 2) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7178 Ramachandran restraints generated. 3589 Oldfield, 0 Emsley, 3589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1398 residues out of total 3257 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1397 time to evaluate : 0.982 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 45 GLU cc_start: 0.8533 (tp30) cc_final: 0.8258 (tp30) REVERT: A 55 MET cc_start: 0.8780 (tmm) cc_final: 0.6784 (tmm) REVERT: A 56 ARG cc_start: 0.8794 (ptm-80) cc_final: 0.8236 (ptm-80) REVERT: A 58 GLU cc_start: 0.9076 (mp0) cc_final: 0.8738 (mp0) REVERT: A 59 ARG cc_start: 0.8521 (mmt90) cc_final: 0.7904 (mmt90) REVERT: A 61 GLN cc_start: 0.9335 (tm-30) cc_final: 0.8751 (tm-30) REVERT: A 65 ASP cc_start: 0.9069 (p0) cc_final: 0.8210 (m-30) REVERT: A 91 TYR cc_start: 0.8934 (t80) cc_final: 0.8084 (t80) REVERT: A 95 HIS cc_start: 0.8919 (t-90) cc_final: 0.8549 (t-90) REVERT: A 96 ARG cc_start: 0.9374 (ppt170) cc_final: 0.8870 (ttp80) REVERT: A 100 GLU cc_start: 0.9077 (pt0) cc_final: 0.8743 (mt-10) REVERT: A 136 LYS cc_start: 0.9332 (mmtt) cc_final: 0.9054 (mmtt) REVERT: A 137 LYS cc_start: 0.9419 (tttm) cc_final: 0.8881 (ttpp) REVERT: A 141 LYS cc_start: 0.9203 (ptpp) cc_final: 0.8861 (ptpp) REVERT: A 142 LEU cc_start: 0.9054 (tp) cc_final: 0.8798 (tp) REVERT: A 143 GLU cc_start: 0.9022 (mt-10) cc_final: 0.8732 (mm-30) REVERT: A 144 LYS cc_start: 0.9452 (pttp) cc_final: 0.9126 (pttt) REVERT: A 145 LEU cc_start: 0.9220 (mt) cc_final: 0.8783 (pp) REVERT: A 149 LEU cc_start: 0.9028 (tt) cc_final: 0.8788 (tt) REVERT: A 150 LYS cc_start: 0.8490 (mppt) cc_final: 0.7996 (mppt) REVERT: A 153 LYS cc_start: 0.9264 (pttp) cc_final: 0.8639 (tptp) REVERT: A 162 ARG cc_start: 0.8169 (ptp-170) cc_final: 0.7661 (ptm160) REVERT: A 202 CYS cc_start: 0.8641 (m) cc_final: 0.8127 (m) REVERT: A 204 ASN cc_start: 0.8691 (m110) cc_final: 0.8363 (m110) REVERT: A 209 SER cc_start: 0.9186 (m) cc_final: 0.8736 (p) REVERT: A 212 LEU cc_start: 0.9449 (tp) cc_final: 0.9178 (tp) REVERT: A 221 TYR cc_start: 0.8712 (m-10) cc_final: 0.8053 (m-10) REVERT: A 250 LYS cc_start: 0.9219 (mmpt) cc_final: 0.8796 (mmpt) REVERT: A 288 ASN cc_start: 0.8672 (m110) cc_final: 0.8115 (m110) REVERT: A 304 GLN cc_start: 0.8461 (tp40) cc_final: 0.7918 (tm-30) REVERT: A 305 GLU cc_start: 0.8690 (mt-10) cc_final: 0.8177 (mt-10) REVERT: A 309 ASN cc_start: 0.8045 (m-40) cc_final: 0.7578 (m-40) REVERT: A 311 ILE cc_start: 0.9297 (mm) cc_final: 0.9026 (pt) REVERT: A 318 LEU cc_start: 0.8960 (mt) cc_final: 0.8750 (mt) REVERT: A 321 GLU cc_start: 0.8767 (mm-30) cc_final: 0.8556 (mm-30) REVERT: A 323 GLU cc_start: 0.8976 (mp0) cc_final: 0.8494 (pm20) REVERT: A 325 GLN cc_start: 0.8615 (mp10) cc_final: 0.8244 (mp10) REVERT: A 328 ASP cc_start: 0.8882 (m-30) cc_final: 0.8239 (t0) REVERT: A 343 LYS cc_start: 0.9075 (ptpp) cc_final: 0.8736 (ptpp) REVERT: A 344 MET cc_start: 0.8494 (mtp) cc_final: 0.8239 (mtp) REVERT: A 353 LEU cc_start: 0.8368 (mt) cc_final: 0.7846 (pp) REVERT: A 355 ASP cc_start: 0.7529 (t0) cc_final: 0.7062 (t0) REVERT: A 363 ARG cc_start: 0.8626 (ttm-80) cc_final: 0.8037 (ttm-80) REVERT: A 367 THR cc_start: 0.7747 (p) cc_final: 0.7481 (p) REVERT: A 368 GLN cc_start: 0.8100 (pt0) cc_final: 0.7891 (pt0) REVERT: A 371 ASN cc_start: 0.7695 (m-40) cc_final: 0.7431 (m110) REVERT: A 372 ARG cc_start: 0.8001 (ttm170) cc_final: 0.6946 (ttt180) REVERT: A 386 MET cc_start: 0.8286 (mmp) cc_final: 0.7826 (mmp) REVERT: A 393 PHE cc_start: 0.8838 (m-80) cc_final: 0.8029 (m-80) REVERT: A 401 GLU cc_start: 0.8494 (pt0) cc_final: 0.7944 (pp20) REVERT: A 403 GLU cc_start: 0.8872 (mt-10) cc_final: 0.8619 (mt-10) REVERT: A 410 GLU cc_start: 0.7964 (tm-30) cc_final: 0.7634 (tm-30) REVERT: A 416 ARG cc_start: 0.7447 (mmt-90) cc_final: 0.6975 (mmt-90) REVERT: A 422 LYS cc_start: 0.8357 (mmpt) cc_final: 0.7777 (mmpt) REVERT: A 424 LEU cc_start: 0.7380 (tp) cc_final: 0.6839 (pt) REVERT: A 430 ASP cc_start: 0.8555 (t0) cc_final: 0.8114 (t0) REVERT: A 437 GLU cc_start: 0.8404 (mt-10) cc_final: 0.7999 (mt-10) REVERT: A 438 LYS cc_start: 0.8987 (mmmm) cc_final: 0.8762 (mtpp) REVERT: A 442 MET cc_start: 0.8387 (tmm) cc_final: 0.7938 (tmm) REVERT: A 444 LYS cc_start: 0.8683 (tttm) cc_final: 0.8012 (tttm) REVERT: A 447 GLN cc_start: 0.8613 (mt0) cc_final: 0.7959 (mt0) REVERT: A 448 ARG cc_start: 0.8712 (ttm-80) cc_final: 0.8010 (ttm-80) REVERT: A 449 ARG cc_start: 0.8433 (mmm-85) cc_final: 0.8103 (mtp-110) REVERT: A 453 MET cc_start: 0.7954 (tmm) cc_final: 0.7435 (tmm) REVERT: A 454 MET cc_start: 0.7941 (mmm) cc_final: 0.7487 (mmm) REVERT: A 456 ARG cc_start: 0.8896 (ttt90) cc_final: 0.8139 (tpp80) REVERT: A 467 LYS cc_start: 0.8496 (tptt) cc_final: 0.8007 (tptt) REVERT: C 15 LEU cc_start: 0.8875 (mt) cc_final: 0.8521 (tt) REVERT: C 21 MET cc_start: 0.7833 (ttm) cc_final: 0.7437 (ttm) REVERT: C 80 GLN cc_start: 0.9062 (mt0) cc_final: 0.8642 (mt0) REVERT: C 82 GLN cc_start: 0.8351 (tm-30) cc_final: 0.8081 (tm-30) REVERT: C 91 GLU cc_start: 0.8139 (pp20) cc_final: 0.7705 (pm20) REVERT: C 94 ARG cc_start: 0.8432 (mmt180) cc_final: 0.7981 (mmt180) REVERT: C 100 PHE cc_start: 0.8297 (t80) cc_final: 0.7878 (t80) REVERT: C 106 GLN cc_start: 0.8416 (mm-40) cc_final: 0.8139 (mm-40) REVERT: C 115 LYS cc_start: 0.9080 (mttm) cc_final: 0.8775 (mmtm) REVERT: C 118 LEU cc_start: 0.8629 (tt) cc_final: 0.8387 (tt) REVERT: C 126 GLN cc_start: 0.8759 (mt0) cc_final: 0.8266 (mt0) REVERT: C 133 MET cc_start: 0.8447 (mmp) cc_final: 0.7901 (mmp) REVERT: C 155 PHE cc_start: 0.8427 (m-10) cc_final: 0.8117 (m-10) REVERT: C 165 ASP cc_start: 0.8026 (m-30) cc_final: 0.7416 (m-30) REVERT: C 186 TYR cc_start: 0.8476 (t80) cc_final: 0.8264 (t80) REVERT: C 190 MET cc_start: 0.8017 (mtp) cc_final: 0.7473 (mtp) REVERT: C 193 THR cc_start: 0.8358 (m) cc_final: 0.8029 (m) REVERT: C 206 GLU cc_start: 0.8249 (tt0) cc_final: 0.7997 (tt0) REVERT: C 219 ILE cc_start: 0.8856 (mt) cc_final: 0.8544 (mp) REVERT: C 224 TYR cc_start: 0.8528 (t80) cc_final: 0.7358 (t80) REVERT: C 227 TYR cc_start: 0.8685 (t80) cc_final: 0.8061 (t80) REVERT: C 232 LEU cc_start: 0.8843 (mt) cc_final: 0.8529 (mt) REVERT: C 239 GLN cc_start: 0.8915 (tp-100) cc_final: 0.8316 (tp-100) REVERT: C 240 GLN cc_start: 0.8741 (tp40) cc_final: 0.8420 (tp40) REVERT: C 243 LYS cc_start: 0.8856 (tttp) cc_final: 0.8580 (tttp) REVERT: C 244 TYR cc_start: 0.8608 (p90) cc_final: 0.8031 (p90) REVERT: C 247 GLN cc_start: 0.8146 (pm20) cc_final: 0.7861 (pm20) REVERT: C 252 PHE cc_start: 0.8627 (m-10) cc_final: 0.8214 (m-10) REVERT: C 254 LYS cc_start: 0.8609 (mtpp) cc_final: 0.8018 (mmmt) REVERT: C 258 ASN cc_start: 0.8231 (p0) cc_final: 0.8027 (p0) REVERT: C 261 HIS cc_start: 0.7475 (m-70) cc_final: 0.5294 (m-70) REVERT: C 265 GLN cc_start: 0.8991 (tt0) cc_final: 0.8732 (tt0) REVERT: C 274 GLU cc_start: 0.8395 (mm-30) cc_final: 0.8052 (mm-30) REVERT: C 276 ARG cc_start: 0.8765 (ttm-80) cc_final: 0.8303 (ttm-80) REVERT: C 282 HIS cc_start: 0.8443 (m90) cc_final: 0.7448 (m90) REVERT: C 286 PHE cc_start: 0.8718 (m-80) cc_final: 0.8385 (m-10) REVERT: C 292 MET cc_start: 0.6885 (tpt) cc_final: 0.6534 (tpt) REVERT: C 294 LEU cc_start: 0.8703 (mp) cc_final: 0.8338 (mt) REVERT: C 305 LYS cc_start: 0.9313 (tttt) cc_final: 0.8837 (tttt) REVERT: C 308 GLN cc_start: 0.8953 (tp-100) cc_final: 0.8378 (tp-100) REVERT: C 309 ARG cc_start: 0.8855 (ttm170) cc_final: 0.8625 (ttm170) REVERT: C 310 LEU cc_start: 0.9036 (mt) cc_final: 0.8790 (mt) REVERT: C 320 GLN cc_start: 0.8744 (tp40) cc_final: 0.8495 (tp40) REVERT: C 321 ASP cc_start: 0.8459 (m-30) cc_final: 0.8234 (m-30) REVERT: C 333 GLU cc_start: 0.8505 (mp0) cc_final: 0.8187 (mp0) REVERT: C 340 HIS cc_start: 0.8259 (m90) cc_final: 0.7111 (m-70) REVERT: C 341 MET cc_start: 0.7619 (mmm) cc_final: 0.6821 (mmm) REVERT: C 343 GLU cc_start: 0.8322 (pt0) cc_final: 0.7553 (pp20) REVERT: C 344 ASP cc_start: 0.7265 (m-30) cc_final: 0.6090 (m-30) REVERT: C 346 GLU cc_start: 0.7987 (mt-10) cc_final: 0.6542 (mt-10) REVERT: C 354 LYS cc_start: 0.9083 (ttmm) cc_final: 0.8707 (ttmm) REVERT: C 361 HIS cc_start: 0.7056 (m-70) cc_final: 0.6763 (m90) REVERT: C 365 GLU cc_start: 0.8372 (tp30) cc_final: 0.7593 (tp30) REVERT: C 367 TYR cc_start: 0.8095 (m-80) cc_final: 0.7708 (m-80) REVERT: C 378 GLN cc_start: 0.7942 (mm-40) cc_final: 0.7480 (mm-40) REVERT: C 379 GLU cc_start: 0.8270 (mm-30) cc_final: 0.8002 (mm-30) REVERT: C 384 ILE cc_start: 0.8160 (mt) cc_final: 0.7936 (mt) REVERT: C 388 GLU cc_start: 0.8200 (mm-30) cc_final: 0.7876 (mm-30) REVERT: C 402 GLN cc_start: 0.9153 (tp40) cc_final: 0.8556 (tp-100) REVERT: C 404 VAL cc_start: 0.9058 (t) cc_final: 0.8799 (t) REVERT: C 406 LYS cc_start: 0.9357 (mmmm) cc_final: 0.8948 (mmtm) REVERT: D 181 GLU cc_start: 0.8676 (pm20) cc_final: 0.8292 (pm20) REVERT: D 185 ILE cc_start: 0.9074 (mm) cc_final: 0.8692 (mt) REVERT: D 188 LYS cc_start: 0.9201 (mttt) cc_final: 0.8869 (mttt) REVERT: D 197 TYR cc_start: 0.7184 (t80) cc_final: 0.6823 (t80) REVERT: D 203 GLU cc_start: 0.8522 (mp0) cc_final: 0.8201 (mp0) REVERT: D 226 LEU cc_start: 0.8861 (tp) cc_final: 0.8656 (tp) REVERT: D 231 HIS cc_start: 0.9045 (m-70) cc_final: 0.8727 (m-70) REVERT: D 242 ARG cc_start: 0.8928 (ttt180) cc_final: 0.8326 (ttm170) REVERT: D 250 PHE cc_start: 0.8394 (t80) cc_final: 0.8036 (t80) REVERT: D 253 GLU cc_start: 0.8634 (pp20) cc_final: 0.8355 (pm20) REVERT: D 261 TYR cc_start: 0.7773 (t80) cc_final: 0.7214 (t80) REVERT: D 264 LEU cc_start: 0.9165 (tp) cc_final: 0.8901 (tp) REVERT: D 281 PHE cc_start: 0.8871 (t80) cc_final: 0.8269 (t80) REVERT: D 286 MET cc_start: 0.8393 (mtm) cc_final: 0.7923 (mmp) REVERT: D 302 ARG cc_start: 0.8958 (mmm-85) cc_final: 0.8363 (mmm160) REVERT: D 306 GLU cc_start: 0.8711 (mt-10) cc_final: 0.8177 (mm-30) REVERT: D 314 LYS cc_start: 0.9083 (mttp) cc_final: 0.8761 (mtpp) REVERT: D 318 ASN cc_start: 0.8135 (p0) cc_final: 0.6697 (p0) REVERT: D 321 PHE cc_start: 0.8948 (m-80) cc_final: 0.8538 (m-80) REVERT: D 323 GLU cc_start: 0.8533 (pm20) cc_final: 0.7537 (tp30) REVERT: D 329 GLU cc_start: 0.7781 (mp0) cc_final: 0.7268 (mp0) REVERT: D 334 LYS cc_start: 0.8849 (tttp) cc_final: 0.8583 (tttp) REVERT: D 337 LYS cc_start: 0.8741 (tppp) cc_final: 0.8445 (tppp) REVERT: D 341 GLN cc_start: 0.8238 (pp30) cc_final: 0.6931 (pp30) REVERT: D 342 MET cc_start: 0.7693 (tpp) cc_final: 0.7184 (tpp) REVERT: D 344 THR cc_start: 0.8778 (t) cc_final: 0.8455 (t) REVERT: D 345 GLU cc_start: 0.7928 (pt0) cc_final: 0.7434 (pt0) REVERT: D 351 PHE cc_start: 0.7784 (p90) cc_final: 0.7571 (p90) REVERT: D 352 ILE cc_start: 0.8402 (mt) cc_final: 0.7584 (mt) REVERT: D 353 ASP cc_start: 0.6225 (t0) cc_final: 0.5525 (t0) REVERT: D 354 GLN cc_start: 0.7979 (tt0) cc_final: 0.7601 (pt0) REVERT: D 360 HIS cc_start: 0.7514 (m170) cc_final: 0.7169 (m170) REVERT: D 364 ARG cc_start: 0.8215 (mtm110) cc_final: 0.7892 (mtm110) REVERT: D 374 ILE cc_start: 0.8489 (mt) cc_final: 0.8215 (mt) REVERT: D 380 GLN cc_start: 0.8921 (mt0) cc_final: 0.8717 (mt0) REVERT: D 383 ASN cc_start: 0.7790 (m-40) cc_final: 0.7288 (m-40) REVERT: D 386 GLU cc_start: 0.8560 (tm-30) cc_final: 0.8300 (tm-30) REVERT: D 394 GLU cc_start: 0.8409 (pm20) cc_final: 0.8138 (pm20) REVERT: E 26 ASP cc_start: 0.8719 (p0) cc_final: 0.7407 (t0) REVERT: E 30 LYS cc_start: 0.8366 (mmmt) cc_final: 0.7722 (mmmt) REVERT: E 52 PHE cc_start: 0.8069 (m-80) cc_final: 0.7459 (m-80) REVERT: E 64 LYS cc_start: 0.8388 (mtmt) cc_final: 0.7868 (mtmt) REVERT: E 68 HIS cc_start: 0.8213 (t70) cc_final: 0.7926 (t70) REVERT: E 90 MET cc_start: 0.4625 (ttt) cc_final: 0.4362 (ttt) REVERT: E 93 MET cc_start: 0.8453 (mmm) cc_final: 0.8026 (mmm) REVERT: E 115 GLU cc_start: 0.8503 (tp30) cc_final: 0.8032 (tp30) REVERT: E 122 GLU cc_start: 0.8281 (tm-30) cc_final: 0.8037 (tm-30) REVERT: E 125 LYS cc_start: 0.9314 (mttm) cc_final: 0.8922 (mmtt) REVERT: E 126 GLN cc_start: 0.8766 (pm20) cc_final: 0.8405 (pm20) REVERT: E 134 ILE cc_start: 0.8136 (tt) cc_final: 0.7859 (mt) REVERT: E 204 GLN cc_start: 0.7865 (mm-40) cc_final: 0.7596 (mm-40) REVERT: E 220 GLN cc_start: 0.7856 (mp10) cc_final: 0.7137 (mp10) REVERT: E 221 TYR cc_start: 0.7758 (p90) cc_final: 0.7408 (p90) REVERT: E 222 TYR cc_start: 0.7233 (p90) cc_final: 0.6805 (p90) REVERT: E 224 LEU cc_start: 0.8588 (mm) cc_final: 0.8293 (tp) REVERT: E 230 LYS cc_start: 0.8766 (ptmt) cc_final: 0.7637 (ptmt) REVERT: E 234 ASP cc_start: 0.8106 (t0) cc_final: 0.7078 (t0) REVERT: E 238 LEU cc_start: 0.7925 (mt) cc_final: 0.7211 (mt) REVERT: E 239 GLU cc_start: 0.7930 (tp30) cc_final: 0.7364 (tp30) REVERT: E 245 TYR cc_start: 0.6659 (t80) cc_final: 0.6048 (t80) REVERT: E 248 ASN cc_start: 0.8235 (m110) cc_final: 0.7855 (m110) REVERT: E 249 THR cc_start: 0.8237 (m) cc_final: 0.7934 (p) REVERT: E 250 LEU cc_start: 0.8667 (mt) cc_final: 0.8313 (mt) REVERT: E 265 GLN cc_start: 0.8633 (mp-120) cc_final: 0.8358 (mp-120) REVERT: E 267 PHE cc_start: 0.8647 (m-80) cc_final: 0.8362 (m-80) REVERT: E 268 ASP cc_start: 0.8413 (t70) cc_final: 0.7937 (t70) REVERT: E 271 GLU cc_start: 0.8865 (mt-10) cc_final: 0.8588 (mt-10) REVERT: E 272 LYS cc_start: 0.8880 (mttp) cc_final: 0.7995 (mmtp) REVERT: E 274 GLU cc_start: 0.8258 (tm-30) cc_final: 0.7953 (tm-30) REVERT: E 275 GLN cc_start: 0.8623 (tm-30) cc_final: 0.8186 (tm-30) REVERT: E 299 LYS cc_start: 0.8884 (mttm) cc_final: 0.8585 (mttm) REVERT: E 308 CYS cc_start: 0.8828 (m) cc_final: 0.8551 (m) REVERT: E 315 ILE cc_start: 0.8953 (mm) cc_final: 0.7949 (tp) REVERT: E 316 HIS cc_start: 0.8910 (m90) cc_final: 0.8086 (m-70) REVERT: E 318 LEU cc_start: 0.8468 (tp) cc_final: 0.8198 (tp) REVERT: E 319 MET cc_start: 0.8324 (mtm) cc_final: 0.7493 (mtm) REVERT: E 321 GLN cc_start: 0.8805 (mm-40) cc_final: 0.8096 (mm-40) REVERT: E 323 ILE cc_start: 0.8900 (mt) cc_final: 0.8516 (mt) REVERT: E 324 LYS cc_start: 0.9226 (mtmt) cc_final: 0.8641 (mtmm) REVERT: E 326 LYS cc_start: 0.8793 (mttt) cc_final: 0.8526 (mttt) REVERT: E 329 ASN cc_start: 0.6680 (m-40) cc_final: 0.6260 (m-40) REVERT: F 49 LEU cc_start: 0.8577 (tp) cc_final: 0.8305 (pp) REVERT: F 81 ILE cc_start: 0.8391 (mm) cc_final: 0.8034 (mm) REVERT: F 82 GLU cc_start: 0.7381 (pm20) cc_final: 0.5881 (pp20) REVERT: F 84 MET cc_start: 0.7535 (mpp) cc_final: 0.5824 (mpp) REVERT: F 101 ASP cc_start: 0.8571 (t0) cc_final: 0.8344 (t0) REVERT: F 103 GLU cc_start: 0.8622 (pm20) cc_final: 0.8337 (pm20) REVERT: F 104 TYR cc_start: 0.8636 (t80) cc_final: 0.8265 (t80) REVERT: F 106 TYR cc_start: 0.8763 (m-10) cc_final: 0.8490 (m-80) REVERT: F 108 LYS cc_start: 0.8957 (mmpt) cc_final: 0.8211 (mmpt) REVERT: F 109 GLU cc_start: 0.9040 (tt0) cc_final: 0.8421 (tp30) REVERT: F 113 LYS cc_start: 0.8728 (mmpt) cc_final: 0.8189 (tppt) REVERT: F 116 PHE cc_start: 0.8392 (m-80) cc_final: 0.7909 (m-80) REVERT: F 119 LEU cc_start: 0.8365 (mm) cc_final: 0.7558 (mm) REVERT: F 125 TYR cc_start: 0.7677 (p90) cc_final: 0.7351 (p90) REVERT: F 139 HIS cc_start: 0.8705 (t-90) cc_final: 0.8180 (t-90) REVERT: F 151 PHE cc_start: 0.8060 (t80) cc_final: 0.6996 (t80) REVERT: F 193 GLU cc_start: 0.7175 (mp0) cc_final: 0.6878 (mp0) REVERT: F 196 GLU cc_start: 0.8060 (mp0) cc_final: 0.7728 (mp0) REVERT: F 216 THR cc_start: 0.8667 (p) cc_final: 0.8450 (p) REVERT: F 219 GLU cc_start: 0.8519 (tp30) cc_final: 0.7905 (tp30) REVERT: F 229 LYS cc_start: 0.8412 (mtpp) cc_final: 0.7885 (mtpp) REVERT: F 232 HIS cc_start: 0.8862 (t70) cc_final: 0.7661 (t70) REVERT: F 236 LYS cc_start: 0.8834 (mmpt) cc_final: 0.7927 (mmpt) REVERT: F 239 LEU cc_start: 0.9105 (tp) cc_final: 0.8507 (tp) REVERT: F 240 GLU cc_start: 0.8640 (mm-30) cc_final: 0.7952 (mm-30) REVERT: F 243 LYS cc_start: 0.9089 (mtpt) cc_final: 0.8510 (mtpt) REVERT: F 274 LYS cc_start: 0.7697 (ptmt) cc_final: 0.7321 (mmtm) REVERT: F 276 LYS cc_start: 0.8600 (mttp) cc_final: 0.8142 (mttt) REVERT: F 278 ASP cc_start: 0.8193 (m-30) cc_final: 0.7828 (m-30) REVERT: F 283 CYS cc_start: 0.9046 (m) cc_final: 0.8795 (p) REVERT: F 288 LEU cc_start: 0.8809 (tp) cc_final: 0.8576 (tp) REVERT: F 302 MET cc_start: 0.8900 (ttp) cc_final: 0.8635 (ttp) REVERT: F 307 ASN cc_start: 0.8319 (m-40) cc_final: 0.7942 (m110) REVERT: F 308 LYS cc_start: 0.8914 (mmmm) cc_final: 0.8485 (mmmm) REVERT: F 309 PHE cc_start: 0.8595 (t80) cc_final: 0.8340 (t80) REVERT: F 314 ASP cc_start: 0.7110 (m-30) cc_final: 0.6686 (p0) REVERT: G 65 GLN cc_start: 0.8884 (mt0) cc_final: 0.8416 (mt0) REVERT: G 68 ASN cc_start: 0.8744 (m110) cc_final: 0.8491 (m110) REVERT: G 94 ASN cc_start: 0.9008 (m-40) cc_final: 0.8481 (m-40) REVERT: G 96 LEU cc_start: 0.9093 (tp) cc_final: 0.8874 (tp) REVERT: G 97 LYS cc_start: 0.8979 (mmtp) cc_final: 0.8417 (mmmt) REVERT: G 98 HIS cc_start: 0.8899 (m-70) cc_final: 0.8183 (m-70) REVERT: G 107 ARG cc_start: 0.8143 (ptp-170) cc_final: 0.7767 (ptp-170) REVERT: G 108 MET cc_start: 0.7075 (ttm) cc_final: 0.6852 (ttm) REVERT: G 111 ILE cc_start: 0.8430 (mt) cc_final: 0.7927 (tp) REVERT: G 113 TYR cc_start: 0.8002 (m-80) cc_final: 0.7320 (m-80) REVERT: G 115 VAL cc_start: 0.8338 (m) cc_final: 0.7945 (m) REVERT: G 118 LYS cc_start: 0.9107 (ttpp) cc_final: 0.8860 (ttpp) REVERT: G 122 MET cc_start: 0.7596 (ttm) cc_final: 0.7218 (ttm) REVERT: G 126 ARG cc_start: 0.7909 (tpm170) cc_final: 0.6748 (tpm170) REVERT: G 128 LEU cc_start: 0.8941 (tp) cc_final: 0.8342 (tp) REVERT: G 129 GLU cc_start: 0.8840 (mm-30) cc_final: 0.7535 (mm-30) REVERT: G 134 GLU cc_start: 0.8889 (tt0) cc_final: 0.8678 (tt0) REVERT: G 142 GLN cc_start: 0.8364 (mp10) cc_final: 0.7677 (mp10) REVERT: G 145 LEU cc_start: 0.8114 (mp) cc_final: 0.7750 (mp) REVERT: G 147 GLN cc_start: 0.7243 (mp10) cc_final: 0.6595 (mp10) REVERT: G 150 GLN cc_start: 0.8311 (mm-40) cc_final: 0.8048 (mm110) REVERT: G 155 ASP cc_start: 0.8639 (p0) cc_final: 0.8438 (p0) REVERT: G 156 PHE cc_start: 0.8478 (t80) cc_final: 0.7765 (t80) REVERT: G 158 ILE cc_start: 0.8544 (mm) cc_final: 0.8176 (mm) REVERT: G 166 ASP cc_start: 0.8524 (m-30) cc_final: 0.8179 (m-30) REVERT: G 176 GLU cc_start: 0.8390 (tt0) cc_final: 0.7916 (tt0) REVERT: G 178 CYS cc_start: 0.6078 (p) cc_final: 0.3436 (p) REVERT: G 185 LEU cc_start: 0.9303 (mt) cc_final: 0.9101 (mt) REVERT: G 186 LEU cc_start: 0.8538 (tp) cc_final: 0.8242 (tp) REVERT: G 188 ILE cc_start: 0.9075 (mt) cc_final: 0.8854 (mt) REVERT: G 189 GLU cc_start: 0.9075 (mt-10) cc_final: 0.8705 (mt-10) REVERT: G 194 ARG cc_start: 0.8708 (mtp85) cc_final: 0.8189 (mtp-110) REVERT: G 196 ASN cc_start: 0.9010 (m110) cc_final: 0.8696 (m110) REVERT: G 198 TYR cc_start: 0.8136 (t80) cc_final: 0.7532 (t80) REVERT: G 199 LYS cc_start: 0.8896 (tttp) cc_final: 0.8540 (pttt) REVERT: G 205 THR cc_start: 0.8679 (t) cc_final: 0.8416 (t) REVERT: G 206 GLN cc_start: 0.9002 (tp-100) cc_final: 0.8796 (tp-100) REVERT: G 208 GLN cc_start: 0.8455 (mp10) cc_final: 0.8214 (mp10) REVERT: G 212 GLU cc_start: 0.8782 (tt0) cc_final: 0.8407 (tt0) REVERT: G 218 LYS cc_start: 0.9484 (tptp) cc_final: 0.9119 (tptp) REVERT: H 14 LYS cc_start: 0.8701 (ttmt) cc_final: 0.8320 (ttmt) REVERT: H 22 ASN cc_start: 0.8677 (m-40) cc_final: 0.8382 (m-40) REVERT: H 23 GLN cc_start: 0.8955 (mt0) cc_final: 0.8435 (mt0) REVERT: H 40 LEU cc_start: 0.8280 (tp) cc_final: 0.8078 (tp) REVERT: H 57 TRP cc_start: 0.8790 (t-100) cc_final: 0.8275 (t-100) REVERT: H 106 MET cc_start: 0.8630 (tmm) cc_final: 0.8108 (tmm) REVERT: H 107 GLU cc_start: 0.8995 (mt-10) cc_final: 0.8270 (mt-10) REVERT: H 110 ARG cc_start: 0.8482 (ttm170) cc_final: 0.8162 (mtt180) REVERT: H 154 GLN cc_start: 0.7949 (mt0) cc_final: 0.7443 (mt0) REVERT: H 161 MET cc_start: 0.7694 (tpp) cc_final: 0.7409 (mmm) REVERT: H 163 LEU cc_start: 0.8801 (mt) cc_final: 0.8541 (mt) REVERT: H 196 GLN cc_start: 0.8399 (mp10) cc_final: 0.7993 (mp10) REVERT: I 95 PHE cc_start: 0.8299 (t80) cc_final: 0.7994 (t80) REVERT: I 127 ARG cc_start: 0.9269 (tpt90) cc_final: 0.8911 (tpt90) REVERT: I 128 PHE cc_start: 0.8384 (t80) cc_final: 0.8107 (t80) REVERT: I 172 PHE cc_start: 0.8197 (t80) cc_final: 0.7927 (t80) REVERT: I 207 SER cc_start: 0.9332 (m) cc_final: 0.9116 (p) REVERT: I 269 LEU cc_start: 0.8507 (mt) cc_final: 0.8139 (pp) REVERT: I 322 MET cc_start: 0.8540 (ttt) cc_final: 0.7928 (ttt) REVERT: I 337 LYS cc_start: 0.8720 (mttt) cc_final: 0.8299 (mttt) REVERT: I 376 LYS cc_start: 0.9215 (pttp) cc_final: 0.8889 (pttp) REVERT: I 380 LEU cc_start: 0.9296 (mt) cc_final: 0.9082 (pp) REVERT: I 386 ASN cc_start: 0.8852 (t0) cc_final: 0.8435 (t0) REVERT: I 391 PHE cc_start: 0.8792 (m-80) cc_final: 0.8416 (m-80) REVERT: I 405 ASN cc_start: 0.8467 (t0) cc_final: 0.7954 (p0) REVERT: I 417 LYS cc_start: 0.8656 (tptm) cc_final: 0.8432 (tptp) REVERT: I 422 LEU cc_start: 0.8862 (tp) cc_final: 0.8584 (tp) REVERT: I 425 TYR cc_start: 0.8109 (t80) cc_final: 0.7717 (t80) REVERT: I 442 LEU cc_start: 0.8944 (tp) cc_final: 0.8694 (tp) REVERT: I 443 GLU cc_start: 0.7754 (tm-30) cc_final: 0.6639 (tm-30) REVERT: I 444 ASP cc_start: 0.7997 (m-30) cc_final: 0.6995 (m-30) REVERT: I 447 ASN cc_start: 0.8304 (m-40) cc_final: 0.7306 (m-40) REVERT: I 450 MET cc_start: 0.8526 (tmm) cc_final: 0.8197 (tmm) REVERT: I 453 PHE cc_start: 0.8330 (t80) cc_final: 0.8085 (t80) REVERT: I 468 LYS cc_start: 0.9098 (tmtt) cc_final: 0.8461 (tmtt) REVERT: I 469 MET cc_start: 0.7864 (mmt) cc_final: 0.7530 (mmt) REVERT: I 488 MET cc_start: 0.7943 (ttm) cc_final: 0.7494 (ttm) REVERT: I 492 LEU cc_start: 0.8709 (mt) cc_final: 0.8218 (pp) REVERT: I 493 LYS cc_start: 0.8959 (ttmt) cc_final: 0.8409 (ttmt) REVERT: I 507 MET cc_start: 0.7890 (mpp) cc_final: 0.7047 (mmp) REVERT: I 510 ASP cc_start: 0.8519 (m-30) cc_final: 0.8042 (m-30) REVERT: I 605 THR cc_start: 0.8390 (m) cc_final: 0.7823 (m) REVERT: I 608 MET cc_start: 0.8720 (mtm) cc_final: 0.8446 (mtp) REVERT: L 65 HIS cc_start: 0.7810 (m90) cc_final: 0.7468 (m90) REVERT: M 127 TRP cc_start: 0.8923 (m-10) cc_final: 0.8483 (m-10) REVERT: M 134 GLU cc_start: 0.8492 (mp0) cc_final: 0.7931 (mp0) REVERT: M 137 TRP cc_start: 0.7742 (m100) cc_final: 0.6918 (m100) REVERT: M 146 ASN cc_start: 0.8283 (m-40) cc_final: 0.7773 (m-40) REVERT: M 164 ARG cc_start: 0.7515 (ttt90) cc_final: 0.7303 (ttt90) REVERT: M 169 PHE cc_start: 0.6756 (t80) cc_final: 0.6096 (t80) REVERT: M 181 PHE cc_start: 0.5561 (m-80) cc_final: 0.3624 (m-80) REVERT: M 182 ARG cc_start: 0.8115 (ptt90) cc_final: 0.7845 (ptt90) REVERT: M 224 ASN cc_start: 0.9159 (m-40) cc_final: 0.8913 (m-40) REVERT: M 259 ASP cc_start: 0.9081 (m-30) cc_final: 0.8806 (p0) REVERT: M 271 GLU cc_start: 0.8331 (pp20) cc_final: 0.8017 (pp20) REVERT: M 272 LYS cc_start: 0.9334 (ptmt) cc_final: 0.9020 (tmmt) REVERT: M 334 LEU cc_start: 0.7721 (mp) cc_final: 0.7458 (mp) REVERT: M 335 ASN cc_start: 0.9176 (p0) cc_final: 0.8806 (p0) REVERT: M 336 TYR cc_start: 0.9279 (m-80) cc_final: 0.9020 (m-80) REVERT: M 408 GLU cc_start: 0.8753 (mm-30) cc_final: 0.8414 (tp30) REVERT: N 23 MET cc_start: 0.7575 (ttm) cc_final: 0.7247 (ttm) REVERT: N 36 HIS cc_start: 0.8107 (p90) cc_final: 0.7709 (p-80) REVERT: N 42 GLU cc_start: 0.7641 (mt-10) cc_final: 0.7308 (mt-10) REVERT: N 58 MET cc_start: 0.8086 (mmp) cc_final: 0.7106 (tpp) REVERT: N 65 HIS cc_start: 0.6685 (p90) cc_final: 0.6405 (p90) REVERT: B 54 PHE cc_start: 0.8531 (m-80) cc_final: 0.8083 (m-80) REVERT: B 72 LEU cc_start: 0.8847 (mt) cc_final: 0.8487 (tt) REVERT: B 74 GLN cc_start: 0.8592 (mt0) cc_final: 0.8359 (mt0) REVERT: B 112 ILE cc_start: 0.9372 (mt) cc_final: 0.9111 (mt) REVERT: B 118 TYR cc_start: 0.7821 (t80) cc_final: 0.7480 (t80) REVERT: B 131 PHE cc_start: 0.8510 (m-10) cc_final: 0.8281 (m-10) REVERT: B 148 TRP cc_start: 0.8821 (t60) cc_final: 0.8251 (t60) REVERT: B 150 LYS cc_start: 0.9288 (mttm) cc_final: 0.8886 (mmtp) REVERT: B 152 ASN cc_start: 0.8804 (t0) cc_final: 0.8299 (t0) REVERT: B 154 LYS cc_start: 0.9113 (mmmm) cc_final: 0.8860 (mmmm) REVERT: B 157 LYS cc_start: 0.8970 (mmtp) cc_final: 0.8484 (mmtp) REVERT: B 158 LEU cc_start: 0.9193 (mm) cc_final: 0.8809 (pp) REVERT: B 159 TYR cc_start: 0.8250 (m-10) cc_final: 0.7696 (m-80) REVERT: B 167 LYS cc_start: 0.9074 (mptt) cc_final: 0.8820 (mmtm) REVERT: B 176 HIS cc_start: 0.8254 (m90) cc_final: 0.7693 (m90) REVERT: B 179 CYS cc_start: 0.9088 (p) cc_final: 0.8777 (p) REVERT: B 196 GLU cc_start: 0.8641 (tt0) cc_final: 0.7805 (tt0) REVERT: B 203 GLN cc_start: 0.9289 (tt0) cc_final: 0.9035 (tt0) REVERT: B 212 LYS cc_start: 0.9126 (tmtt) cc_final: 0.8629 (tptp) REVERT: B 238 ARG cc_start: 0.8567 (mmp-170) cc_final: 0.7608 (mmp-170) REVERT: B 243 LYS cc_start: 0.8755 (ttmm) cc_final: 0.7998 (tptp) REVERT: B 257 ASP cc_start: 0.8829 (m-30) cc_final: 0.8497 (m-30) REVERT: B 258 PHE cc_start: 0.8186 (m-80) cc_final: 0.7756 (m-80) REVERT: B 259 PHE cc_start: 0.8577 (t80) cc_final: 0.8185 (t80) REVERT: B 260 GLU cc_start: 0.8417 (pt0) cc_final: 0.8015 (pt0) REVERT: B 263 LYS cc_start: 0.8927 (ttmm) cc_final: 0.8484 (mmtm) REVERT: B 264 ASN cc_start: 0.8883 (m-40) cc_final: 0.8345 (m-40) REVERT: B 267 GLU cc_start: 0.8390 (mt-10) cc_final: 0.7981 (mt-10) REVERT: B 278 LYS cc_start: 0.8452 (tttp) cc_final: 0.8102 (tttp) REVERT: B 300 LYS cc_start: 0.9230 (mmmt) cc_final: 0.8501 (mmmt) REVERT: B 303 LYS cc_start: 0.8915 (ptpt) cc_final: 0.8313 (ptpt) REVERT: B 311 MET cc_start: 0.8794 (mmp) cc_final: 0.8419 (mmm) REVERT: B 313 ASN cc_start: 0.8755 (m-40) cc_final: 0.8489 (p0) REVERT: B 314 LEU cc_start: 0.9161 (tt) cc_final: 0.8563 (pp) REVERT: B 318 TYR cc_start: 0.8772 (t80) cc_final: 0.8519 (t80) REVERT: B 325 GLU cc_start: 0.8683 (tp30) cc_final: 0.7570 (tp30) REVERT: B 328 LYS cc_start: 0.9558 (mtpp) cc_final: 0.8844 (mtpp) REVERT: B 329 ILE cc_start: 0.9342 (mm) cc_final: 0.8659 (mm) REVERT: B 331 LYS cc_start: 0.9524 (pptt) cc_final: 0.9239 (pptt) REVERT: B 334 HIS cc_start: 0.7367 (t-170) cc_final: 0.7108 (t70) REVERT: B 338 MET cc_start: 0.6980 (mtm) cc_final: 0.6307 (mtm) REVERT: B 340 ASP cc_start: 0.9182 (t70) cc_final: 0.8818 (t70) REVERT: B 342 PHE cc_start: 0.8235 (m-80) cc_final: 0.7950 (m-80) REVERT: B 343 ILE cc_start: 0.8882 (mp) cc_final: 0.8529 (mp) REVERT: B 348 GLU cc_start: 0.8825 (mp0) cc_final: 0.8489 (mp0) REVERT: B 352 ARG cc_start: 0.8561 (ttm170) cc_final: 0.8188 (ttm110) REVERT: B 364 LYS cc_start: 0.8957 (ttpp) cc_final: 0.8740 (tmtt) REVERT: B 366 TYR cc_start: 0.7969 (m-80) cc_final: 0.7207 (m-80) REVERT: B 369 ILE cc_start: 0.8602 (tp) cc_final: 0.7706 (tp) REVERT: B 371 ILE cc_start: 0.8858 (mt) cc_final: 0.8394 (mm) REVERT: B 376 LYS cc_start: 0.9148 (ttpp) cc_final: 0.8936 (ttpp) REVERT: B 377 GLU cc_start: 0.8443 (mm-30) cc_final: 0.8071 (mm-30) REVERT: B 380 ILE cc_start: 0.8312 (mm) cc_final: 0.8043 (mm) REVERT: B 381 ASP cc_start: 0.8167 (p0) cc_final: 0.7708 (p0) REVERT: B 388 LEU cc_start: 0.8957 (mm) cc_final: 0.8645 (mm) REVERT: B 391 GLN cc_start: 0.8777 (tm-30) cc_final: 0.8231 (tm-30) REVERT: B 392 CYS cc_start: 0.8736 (p) cc_final: 0.8334 (p) REVERT: B 395 ASP cc_start: 0.8609 (m-30) cc_final: 0.8159 (m-30) REVERT: B 410 GLU cc_start: 0.8035 (pt0) cc_final: 0.7798 (pt0) REVERT: B 425 ASP cc_start: 0.8047 (m-30) cc_final: 0.7596 (m-30) REVERT: B 426 LYS cc_start: 0.9096 (mttm) cc_final: 0.8542 (mttm) REVERT: B 427 TRP cc_start: 0.8752 (t60) cc_final: 0.8298 (t60) REVERT: P 43 PHE cc_start: 0.8095 (p90) cc_final: 0.7804 (p90) REVERT: P 50 LEU cc_start: 0.9046 (mp) cc_final: 0.8561 (mp) REVERT: P 51 PHE cc_start: 0.8395 (m-10) cc_final: 0.8110 (m-10) outliers start: 1 outliers final: 1 residues processed: 1397 average time/residue: 0.1944 time to fit residues: 416.6114 Evaluate side-chains 1334 residues out of total 3257 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1333 time to evaluate : 0.907 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 222 optimal weight: 0.5980 chunk 16 optimal weight: 2.9990 chunk 350 optimal weight: 0.9990 chunk 118 optimal weight: 2.9990 chunk 316 optimal weight: 10.0000 chunk 102 optimal weight: 0.5980 chunk 289 optimal weight: 6.9990 chunk 354 optimal weight: 1.9990 chunk 91 optimal weight: 0.9990 chunk 54 optimal weight: 3.9990 chunk 301 optimal weight: 5.9990 overall best weight: 1.0386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 368 GLN A 420 HIS ** C 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 109 HIS D 206 GLN ** D 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 265 GLN F 300 ASN ** I 272 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 478 ASN ** M 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 231 ASN M 236 ASN M 249 GLN M 311 ASN ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3837 r_free = 0.3837 target = 0.123720 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3388 r_free = 0.3388 target = 0.091380 restraints weight = 77905.978| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3446 r_free = 0.3446 target = 0.094748 restraints weight = 48822.852| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3485 r_free = 0.3485 target = 0.097099 restraints weight = 34216.735| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3512 r_free = 0.3512 target = 0.098774 restraints weight = 26131.872| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 41)----------------| | r_work = 0.3530 r_free = 0.3530 target = 0.099970 restraints weight = 21280.074| |-----------------------------------------------------------------------------| r_work (final): 0.3502 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7542 moved from start: 0.3927 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.157 29362 Z= 0.137 Angle : 0.660 22.927 39737 Z= 0.343 Chirality : 0.042 0.495 4563 Planarity : 0.004 0.072 5073 Dihedral : 4.785 54.359 3954 Min Nonbonded Distance : 1.670 Molprobity Statistics. All-atom Clashscore : 9.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.90 % Favored : 95.10 % Rotamer: Outliers : 0.00 % Allowed : 0.45 % Favored : 99.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.96 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.58 (0.14), residues: 3589 helix: 1.45 (0.11), residues: 2250 sheet: -0.43 (0.35), residues: 221 loop : -1.66 (0.18), residues: 1118 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG D 244 TYR 0.038 0.001 TYR F 241 PHE 0.031 0.001 PHE I 303 TRP 0.044 0.002 TRP H 75 HIS 0.010 0.001 HIS D 109 Details of bonding type rmsd covalent geometry : bond 0.00294 (29358) covalent geometry : angle 0.65091 (39733) SS BOND : bond 0.00476 ( 2) SS BOND : angle 11.11700 ( 4) hydrogen bonds : bond 0.03993 ( 1682) hydrogen bonds : angle 4.46459 ( 4944) metal coordination : bond 0.00575 ( 2) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7662.66 seconds wall clock time: 131 minutes 51.00 seconds (7911.00 seconds total)