Starting phenix.real_space_refine on Tue Aug 26 13:13:59 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8h38_34455/08_2025/8h38_34455.cif Found real_map, /net/cci-nas-00/data/ceres_data/8h38_34455/08_2025/8h38_34455.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.25 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8h38_34455/08_2025/8h38_34455.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8h38_34455/08_2025/8h38_34455.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8h38_34455/08_2025/8h38_34455.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8h38_34455/08_2025/8h38_34455.map" } resolution = 4.25 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.020 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: 5 Type Number sf(0) Gaussians Zn 4 6.06 5 S 245 5.16 5 C 23674 2.51 5 N 6367 2.21 5 O 7016 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 47 residue(s): 0.04s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 37306 Number of models: 1 Model: "" Number of chains: 15 Chain: "A" Number of atoms: 3296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 412, 3296 Classifications: {'peptide': 412} Link IDs: {'PTRANS': 11, 'TRANS': 400} Chain breaks: 2 Chain: "B" Number of atoms: 3430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 420, 3430 Classifications: {'peptide': 420} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 407} Chain: "C" Number of atoms: 3235 Number of conformers: 1 Conformer: "" Number of residues, atoms: 407, 3235 Classifications: {'peptide': 407} Link IDs: {'PTRANS': 13, 'TRANS': 393} Chain: "D" Number of atoms: 3251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 406, 3251 Classifications: {'peptide': 406} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 396} Chain: "E" Number of atoms: 2452 Number of conformers: 1 Conformer: "" Number of residues, atoms: 309, 2452 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 10, 'TRANS': 298} Chain: "F" Number of atoms: 2279 Number of conformers: 1 Conformer: "" Number of residues, atoms: 288, 2279 Classifications: {'peptide': 288} Link IDs: {'PTRANS': 10, 'TRANS': 277} Chain: "G" Number of atoms: 1692 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1692 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 4, 'TRANS': 209} Chain: "H" Number of atoms: 1411 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1411 Classifications: {'peptide': 177} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 165} Chain breaks: 1 Chain: "I" Number of atoms: 4505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 557, 4505 Classifications: {'peptide': 557} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 21, 'TRANS': 535} Chain breaks: 2 Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "L" Number of atoms: 5866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 720, 5866 Classifications: {'peptide': 720} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 17, 'TRANS': 702} Chain breaks: 1 Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 19 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 10 Chain: "M" Number of atoms: 4557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 564, 4557 Classifications: {'peptide': 564} Link IDs: {'PTRANS': 22, 'TRANS': 541} Chain breaks: 2 Chain: "R" Number of atoms: 737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 737 Classifications: {'peptide': 89} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 87} Chain: "N" Number of atoms: 591 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 591 Classifications: {'peptide': 76} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 72} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 8 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: "R" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 36171 SG CYS R 42 101.009 98.525 55.565 1.00135.97 S ATOM 36190 SG CYS R 45 102.148 95.106 54.339 1.00137.74 S ATOM 36485 SG CYS R 83 98.573 95.602 55.722 1.00118.07 S ATOM 36414 SG CYS R 75 101.155 109.936 61.737 1.00115.91 S ATOM 36581 SG CYS R 94 100.344 106.504 63.224 1.00129.19 S ATOM 36257 SG CYS R 53 96.883 93.650 52.414 1.00143.05 S ATOM 36280 SG CYS R 56 94.584 92.901 49.482 1.00146.03 S ATOM 36364 SG CYS R 68 96.443 96.034 49.713 1.00133.77 S Time building chain proxies: 8.29, per 1000 atoms: 0.22 Number of scatterers: 37306 At special positions: 0 Unit cell: (156.6, 202.536, 183.744, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Zn 4 29.99 S 245 16.00 O 7016 8.00 N 6367 7.00 C 23674 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.96 Conformation dependent library (CDL) restraints added in 1.6 seconds Enol-peptide restraints added in 715.3 nanoseconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN E 401 " pdb="ZN ZN E 401 " - pdb=" NE2 HIS E 140 " pdb=" ZN R4001 " pdb="ZN ZN R4001 " - pdb=" ND1 HIS R 80 " pdb="ZN ZN R4001 " - pdb=" SG CYS R 42 " pdb="ZN ZN R4001 " - pdb=" SG CYS R 45 " pdb="ZN ZN R4001 " - pdb=" SG CYS R 83 " pdb=" ZN R4002 " pdb="ZN ZN R4002 " - pdb=" ND1 HIS R 77 " pdb="ZN ZN R4002 " - pdb=" SG CYS R 75 " pdb="ZN ZN R4002 " - pdb=" SG CYS R 94 " pdb=" ZN R4003 " pdb="ZN ZN R4003 " - pdb=" ND1 HIS R 82 " pdb="ZN ZN R4003 " - pdb=" SG CYS R 53 " pdb="ZN ZN R4003 " - pdb=" SG CYS R 56 " pdb="ZN ZN R4003 " - pdb=" SG CYS R 68 " Number of angles added : 6 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8890 Finding SS restraints... Secondary structure from input PDB file: 193 helices and 28 sheets defined 60.7% alpha, 8.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.35 Creating SS restraints... Processing helix chain 'A' and resid 83 through 91 removed outlier: 3.791A pdb=" N TYR A 91 " --> pdb=" O TYR A 87 " (cutoff:3.500A) Processing helix chain 'A' and resid 93 through 107 Processing helix chain 'A' and resid 110 through 123 Processing helix chain 'A' and resid 128 through 146 removed outlier: 3.719A pdb=" N GLU A 132 " --> pdb=" O VAL A 128 " (cutoff:3.500A) Processing helix chain 'A' and resid 164 through 192 Processing helix chain 'A' and resid 193 through 212 Processing helix chain 'A' and resid 213 through 225 Processing helix chain 'A' and resid 230 through 248 removed outlier: 3.651A pdb=" N TYR A 247 " --> pdb=" O LYS A 243 " (cutoff:3.500A) Processing helix chain 'A' and resid 250 through 264 removed outlier: 3.541A pdb=" N THR A 264 " --> pdb=" O LYS A 260 " (cutoff:3.500A) Processing helix chain 'A' and resid 280 through 296 removed outlier: 4.269A pdb=" N LYS A 284 " --> pdb=" O ALA A 280 " (cutoff:3.500A) Processing helix chain 'A' and resid 299 through 308 Processing helix chain 'A' and resid 310 through 314 Processing helix chain 'A' and resid 321 through 337 Processing helix chain 'A' and resid 338 through 350 removed outlier: 3.730A pdb=" N SER A 350 " --> pdb=" O VAL A 346 " (cutoff:3.500A) Processing helix chain 'A' and resid 351 through 359 Processing helix chain 'A' and resid 359 through 371 Processing helix chain 'A' and resid 373 through 389 removed outlier: 3.616A pdb=" N ASP A 386 " --> pdb=" O ASP A 382 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ASN A 387 " --> pdb=" O GLU A 383 " (cutoff:3.500A) Processing helix chain 'A' and resid 394 through 415 removed outlier: 4.015A pdb=" N ARG A 399 " --> pdb=" O ALA A 395 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N THR A 400 " --> pdb=" O PRO A 396 " (cutoff:3.500A) Processing helix chain 'A' and resid 422 through 428 Processing helix chain 'A' and resid 432 through 447 Processing helix chain 'A' and resid 466 through 498 removed outlier: 3.760A pdb=" N THR A 470 " --> pdb=" O ASP A 466 " (cutoff:3.500A) Processing helix chain 'B' and resid 30 through 42 removed outlier: 3.520A pdb=" N ASN B 34 " --> pdb=" O VAL B 30 " (cutoff:3.500A) Processing helix chain 'B' and resid 46 through 62 removed outlier: 4.116A pdb=" N GLY B 62 " --> pdb=" O LEU B 58 " (cutoff:3.500A) Processing helix chain 'B' and resid 65 through 82 Processing helix chain 'B' and resid 85 through 100 removed outlier: 3.903A pdb=" N ARG B 100 " --> pdb=" O LEU B 96 " (cutoff:3.500A) Processing helix chain 'B' and resid 104 through 120 Processing helix chain 'B' and resid 124 through 142 removed outlier: 3.783A pdb=" N ALA B 142 " --> pdb=" O ALA B 138 " (cutoff:3.500A) Processing helix chain 'B' and resid 144 through 162 removed outlier: 3.509A pdb=" N ARG B 162 " --> pdb=" O LEU B 158 " (cutoff:3.500A) Processing helix chain 'B' and resid 165 through 178 removed outlier: 3.998A pdb=" N LYS B 170 " --> pdb=" O GLY B 166 " (cutoff:3.500A) Processing helix chain 'B' and resid 190 through 209 removed outlier: 3.738A pdb=" N GLU B 196 " --> pdb=" O THR B 192 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ALA B 207 " --> pdb=" O GLN B 203 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLN B 208 " --> pdb=" O MET B 204 " (cutoff:3.500A) Processing helix chain 'B' and resid 210 through 225 removed outlier: 3.800A pdb=" N HIS B 223 " --> pdb=" O GLU B 219 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N ILE B 224 " --> pdb=" O GLN B 220 " (cutoff:3.500A) Processing helix chain 'B' and resid 230 through 249 Processing helix chain 'B' and resid 250 through 269 removed outlier: 3.614A pdb=" N ALA B 254 " --> pdb=" O GLU B 250 " (cutoff:3.500A) Processing helix chain 'B' and resid 272 through 287 Processing helix chain 'B' and resid 300 through 304 Processing helix chain 'B' and resid 305 through 321 removed outlier: 4.408A pdb=" N ALA B 310 " --> pdb=" O PRO B 306 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N MET B 311 " --> pdb=" O GLU B 307 " (cutoff:3.500A) Processing helix chain 'B' and resid 322 through 333 Processing helix chain 'B' and resid 333 through 338 removed outlier: 3.909A pdb=" N MET B 338 " --> pdb=" O HIS B 334 " (cutoff:3.500A) Processing helix chain 'B' and resid 340 through 367 removed outlier: 4.393A pdb=" N GLU B 348 " --> pdb=" O ARG B 344 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU B 349 " --> pdb=" O GLU B 345 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N LYS B 364 " --> pdb=" O ILE B 360 " (cutoff:3.500A) Proline residue: B 365 - end of helix Processing helix chain 'B' and resid 371 through 379 Processing helix chain 'B' and resid 381 through 395 Processing helix chain 'B' and resid 420 through 443 Processing helix chain 'C' and resid 3 through 18 Processing helix chain 'C' and resid 20 through 29 Processing helix chain 'C' and resid 32 through 38 Processing helix chain 'C' and resid 41 through 49 Processing helix chain 'C' and resid 52 through 68 Processing helix chain 'C' and resid 73 through 87 Processing helix chain 'C' and resid 96 through 115 removed outlier: 3.548A pdb=" N PHE C 100 " --> pdb=" O ALA C 96 " (cutoff:3.500A) Processing helix chain 'C' and resid 119 through 132 removed outlier: 3.578A pdb=" N ILE C 123 " --> pdb=" O ARG C 119 " (cutoff:3.500A) Processing helix chain 'C' and resid 140 through 153 removed outlier: 3.652A pdb=" N ASP C 144 " --> pdb=" O SER C 140 " (cutoff:3.500A) Processing helix chain 'C' and resid 157 through 163 removed outlier: 3.830A pdb=" N TYR C 161 " --> pdb=" O PRO C 157 " (cutoff:3.500A) Processing helix chain 'C' and resid 177 through 195 removed outlier: 3.854A pdb=" N PHE C 181 " --> pdb=" O ASP C 177 " (cutoff:3.500A) Processing helix chain 'C' and resid 197 through 210 Processing helix chain 'C' and resid 217 through 235 Processing helix chain 'C' and resid 248 through 257 removed outlier: 3.737A pdb=" N LYS C 254 " --> pdb=" O GLY C 250 " (cutoff:3.500A) Proline residue: C 255 - end of helix Processing helix chain 'C' and resid 257 through 270 Processing helix chain 'C' and resid 271 through 282 Processing helix chain 'C' and resid 292 through 313 removed outlier: 3.575A pdb=" N LYS C 296 " --> pdb=" O MET C 292 " (cutoff:3.500A) Processing helix chain 'C' and resid 319 through 327 Processing helix chain 'C' and resid 330 through 344 Processing helix chain 'C' and resid 369 through 400 removed outlier: 3.822A pdb=" N LEU C 373 " --> pdb=" O ASN C 369 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASN C 400 " --> pdb=" O GLU C 396 " (cutoff:3.500A) Processing helix chain 'C' and resid 400 through 408 removed outlier: 3.840A pdb=" N VAL C 404 " --> pdb=" O ASN C 400 " (cutoff:3.500A) Processing helix chain 'D' and resid 2 through 14 removed outlier: 3.572A pdb=" N ASN D 14 " --> pdb=" O ALA D 10 " (cutoff:3.500A) Processing helix chain 'D' and resid 18 through 36 removed outlier: 3.503A pdb=" N LEU D 36 " --> pdb=" O LYS D 32 " (cutoff:3.500A) Processing helix chain 'D' and resid 37 through 54 removed outlier: 3.619A pdb=" N GLN D 41 " --> pdb=" O SER D 37 " (cutoff:3.500A) Processing helix chain 'D' and resid 58 through 73 Processing helix chain 'D' and resid 74 through 76 No H-bonds generated for 'chain 'D' and resid 74 through 76' Processing helix chain 'D' and resid 79 through 81 No H-bonds generated for 'chain 'D' and resid 79 through 81' Processing helix chain 'D' and resid 82 through 92 Processing helix chain 'D' and resid 100 through 117 Processing helix chain 'D' and resid 119 through 129 removed outlier: 3.539A pdb=" N ALA D 123 " --> pdb=" O ASP D 119 " (cutoff:3.500A) Processing helix chain 'D' and resid 140 through 158 removed outlier: 3.691A pdb=" N ASP D 158 " --> pdb=" O LEU D 154 " (cutoff:3.500A) Processing helix chain 'D' and resid 162 through 176 removed outlier: 3.581A pdb=" N ALA D 166 " --> pdb=" O VAL D 162 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG D 170 " --> pdb=" O ALA D 166 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ASN D 176 " --> pdb=" O SER D 172 " (cutoff:3.500A) Processing helix chain 'D' and resid 180 through 198 Processing helix chain 'D' and resid 200 through 213 removed outlier: 3.707A pdb=" N TYR D 213 " --> pdb=" O ASN D 209 " (cutoff:3.500A) Processing helix chain 'D' and resid 218 through 236 Processing helix chain 'D' and resid 239 through 250 Processing helix chain 'D' and resid 252 through 258 removed outlier: 3.745A pdb=" N GLN D 256 " --> pdb=" O ASP D 252 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLN D 257 " --> pdb=" O GLU D 253 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU D 258 " --> pdb=" O ARG D 254 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 252 through 258' Processing helix chain 'D' and resid 260 through 270 Processing helix chain 'D' and resid 277 through 286 removed outlier: 3.636A pdb=" N PHE D 281 " --> pdb=" O GLN D 277 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N MET D 286 " --> pdb=" O ALA D 282 " (cutoff:3.500A) Processing helix chain 'D' and resid 298 through 315 removed outlier: 3.594A 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 366 through 392 Processing helix chain 'D' and resid 392 through 406 Processing helix chain 'E' and resid 26 through 30 Processing helix chain 'E' and resid 32 through 43 Processing helix chain 'E' and resid 44 through 48 Processing helix chain 'E' and resid 58 through 72 Processing helix chain 'E' and resid 112 through 128 removed outlier: 3.937A pdb=" N TYR E 116 " --> pdb=" O ALA E 112 " (cutoff:3.500A) Processing helix chain 'E' and resid 148 through 162 Processing helix chain 'E' and resid 172 through 179 Processing helix chain 'E' and resid 207 through 218 removed outlier: 4.664A pdb=" N GLU E 212 " --> pdb=" O LEU E 208 " (cutoff:3.500A) removed outlier: 5.977A pdb=" N ASP E 213 " --> pdb=" O ASN E 209 " (cutoff:3.500A) Processing helix chain 'E' and resid 231 through 247 removed outlier: 3.651A pdb=" N VAL E 247 " --> pdb=" O ASN E 243 " (cutoff:3.500A) Processing helix chain 'E' and resid 254 through 257 Processing helix chain 'E' and resid 258 through 284 removed outlier: 4.482A pdb=" N THR E 262 " --> pdb=" O ASN E 258 " (cutoff:3.500A) Processing helix chain 'E' and resid 289 through 330 removed outlier: 3.740A pdb=" N ASP E 293 " --> pdb=" O LEU E 289 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLN E 330 " --> pdb=" O LYS E 326 " (cutoff:3.500A) Processing helix chain 'F' and resid 44 through 62 removed outlier: 3.607A pdb=" N ILE F 48 " --> pdb=" O HIS F 44 " (cutoff:3.500A) Processing helix chain 'F' and resid 101 through 114 Processing helix chain 'F' and resid 134 through 144 removed outlier: 3.512A pdb=" N GLN F 141 " --> pdb=" O HIS F 137 " (cutoff:3.500A) Processing helix chain 'F' and resid 193 through 209 Processing helix chain 'F' and resid 217 through 248 Processing helix chain 'F' and resid 254 through 265 Processing helix chain 'F' and resid 272 through 313 removed outlier: 3.565A pdb=" N VAL F 311 " --> pdb=" O ASN F 307 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N TYR F 313 " --> pdb=" O PHE F 309 " (cutoff:3.500A) Processing helix chain 'G' and resid 8 through 20 Processing helix chain 'G' and resid 24 through 37 Processing helix chain 'G' and resid 43 through 48 Processing helix chain 'G' and resid 49 through 58 removed outlier: 3.626A pdb=" N GLN G 53 " --> pdb=" O LEU G 49 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU G 57 " --> pdb=" O GLN G 53 " (cutoff:3.500A) Processing helix chain 'G' and resid 61 through 73 Processing helix chain 'G' and resid 74 through 81 Processing helix chain 'G' and resid 89 through 108 removed outlier: 3.568A pdb=" N ARG G 107 " --> pdb=" O SER G 103 " (cutoff:3.500A) Processing helix chain 'G' and resid 113 through 120 removed outlier: 3.652A pdb=" N LEU G 120 " --> pdb=" O LEU G 116 " (cutoff:3.500A) Processing helix chain 'G' and resid 124 through 138 Processing helix chain 'G' and resid 165 through 220 removed outlier: 4.333A pdb=" N ASN G 169 " --> pdb=" O LYS G 165 " (cutoff:3.500A) Processing helix chain 'H' and resid 11 through 26 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 68 removed outlier: 3.633A pdb=" N LYS H 65 " --> pdb=" O PRO H 61 " (cutoff:3.500A) Processing helix chain 'H' and resid 68 through 84 removed outlier: 3.811A pdb=" N GLY H 72 " --> pdb=" O ASN H 68 " (cutoff:3.500A) Processing helix chain 'H' and resid 85 through 96 removed outlier: 3.769A pdb=" N HIS H 96 " --> pdb=" O THR H 92 " (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 150 removed outlier: 3.528A pdb=" N ALA H 144 " --> pdb=" O PRO H 140 " (cutoff:3.500A) Processing helix chain 'H' and resid 192 through 209 removed outlier: 3.759A pdb=" N ASN H 209 " --> pdb=" O ALA H 205 " (cutoff:3.500A) Processing helix chain 'I' and resid 13 through 27 removed outlier: 3.731A pdb=" N LEU I 17 " --> pdb=" O TYR I 13 " (cutoff:3.500A) Processing helix chain 'I' and resid 45 through 53 removed outlier: 3.581A pdb=" N LEU I 49 " --> pdb=" O HIS I 45 " (cutoff:3.500A) Processing helix chain 'I' and resid 55 through 62 removed outlier: 3.529A pdb=" N SER I 62 " --> pdb=" O ALA I 58 " (cutoff:3.500A) Processing helix chain 'I' and resid 78 through 92 Processing helix chain 'I' and resid 100 through 112 Processing helix chain 'I' and resid 113 through 127 Processing helix chain 'I' and resid 132 through 143 Processing helix chain 'I' and resid 145 through 164 removed outlier: 3.673A pdb=" N THR I 161 " --> pdb=" O GLU I 157 " (cutoff:3.500A) Processing helix chain 'I' and resid 166 through 170 Processing helix chain 'I' and resid 173 through 183 Processing helix chain 'I' and resid 191 through 203 removed outlier: 3.817A pdb=" N ARG I 195 " --> pdb=" O GLU I 191 " (cutoff:3.500A) Processing helix chain 'I' and resid 206 through 217 removed outlier: 3.873A pdb=" N TYR I 212 " --> pdb=" O SER I 208 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER I 214 " --> pdb=" O SER I 210 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N SER I 215 " --> pdb=" O GLN I 211 " (cutoff:3.500A) Processing helix chain 'I' and resid 218 through 220 No H-bonds generated for 'chain 'I' and resid 218 through 220' Processing helix chain 'I' and resid 221 through 225 Processing helix chain 'I' and resid 228 through 236 removed outlier: 4.117A pdb=" N GLN I 235 " --> pdb=" O ARG I 231 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N GLY I 236 " --> pdb=" O ALA I 232 " (cutoff:3.500A) Processing helix chain 'I' and resid 242 through 250 Processing helix chain 'L' and resid 26 through 46 removed outlier: 3.634A pdb=" N VAL L 30 " --> pdb=" O ASP L 26 " (cutoff:3.500A) Processing helix chain 'L' and resid 53 through 67 removed outlier: 4.091A pdb=" N LEU L 57 " --> pdb=" O SER L 53 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N HIS L 67 " --> pdb=" O THR L 63 " (cutoff:3.500A) Processing helix chain 'L' and resid 69 through 88 Processing helix chain 'L' and resid 88 through 96 Processing helix chain 'L' and resid 100 through 135 removed outlier: 4.246A pdb=" N MET L 118 " --> pdb=" O THR L 114 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N TYR L 125 " --> pdb=" O ASP L 121 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N MET L 126 " --> pdb=" O ILE L 122 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N VAL L 129 " --> pdb=" O TYR L 125 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N GLN L 132 " --> pdb=" O ARG L 128 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLN L 133 " --> pdb=" O VAL L 129 " (cutoff:3.500A) Processing helix chain 'L' and resid 138 through 151 Processing helix chain 'L' and resid 156 through 175 removed outlier: 3.717A pdb=" N GLY L 175 " --> pdb=" O ARG L 171 " (cutoff:3.500A) Processing helix chain 'L' and resid 180 through 195 removed outlier: 3.928A pdb=" N LEU L 195 " --> pdb=" O MET L 191 " (cutoff:3.500A) Processing helix chain 'L' and resid 199 through 228 removed outlier: 3.650A pdb=" N GLU L 203 " --> pdb=" O SER L 199 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ALA L 207 " --> pdb=" O GLU L 203 " (cutoff:3.500A) Proline residue: L 208 - end of helix removed outlier: 3.889A pdb=" N ALA L 226 " --> pdb=" O GLN L 222 " (cutoff:3.500A) Processing helix chain 'L' and resid 232 through 252 Processing helix chain 'L' and resid 257 through 280 removed outlier: 3.589A pdb=" N LYS L 262 " --> pdb=" O GLU L 258 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL L 263 " --> pdb=" O PRO L 259 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU L 278 " --> pdb=" O LYS L 274 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N MET L 279 " --> pdb=" O THR L 275 " (cutoff:3.500A) Processing helix chain 'L' and resid 284 through 290 Processing helix chain 'L' and resid 292 through 304 Processing helix chain 'L' and resid 308 through 329 removed outlier: 4.004A pdb=" N THR L 312 " --> pdb=" O ASN L 308 " (cutoff:3.500A) Processing helix chain 'L' and resid 337 through 359 Processing helix chain 'L' and resid 363 through 378 removed outlier: 3.647A pdb=" N LEU L 378 " --> pdb=" O PHE L 374 " (cutoff:3.500A) Processing helix chain 'L' and resid 384 through 398 removed outlier: 3.612A pdb=" N LYS L 398 " --> pdb=" O ASP L 394 " (cutoff:3.500A) Processing helix chain 'L' and resid 404 through 421 removed outlier: 3.606A pdb=" N MET L 416 " --> pdb=" O LEU L 412 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N VAL L 417 " --> pdb=" O ASP L 413 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LEU L 418 " --> pdb=" O LYS L 414 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N PHE L 421 " --> pdb=" O VAL L 417 " (cutoff:3.500A) Processing helix chain 'L' and resid 424 through 441 removed outlier: 3.677A pdb=" N PHE L 428 " --> pdb=" O GLU L 424 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU L 436 " --> pdb=" O TYR L 432 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ALA L 437 " --> pdb=" O LYS L 433 " (cutoff:3.500A) Processing helix chain 'L' and resid 448 through 462 Processing helix chain 'L' and resid 464 through 494 removed outlier: 4.007A pdb=" N LYS L 469 " --> pdb=" O GLN L 465 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LEU L 470 " --> pdb=" O PHE L 466 " (cutoff:3.500A) Processing helix chain 'L' and resid 525 through 542 Processing helix chain 'L' and resid 598 through 608 Processing helix chain 'L' and resid 612 through 619 Processing helix chain 'L' and resid 625 through 632 Processing helix chain 'L' and resid 664 through 668 Processing helix chain 'L' and resid 687 through 714 removed outlier: 3.706A pdb=" N THR L 691 " --> pdb=" O GLU L 687 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU L 702 " --> pdb=" O ASP L 698 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LYS L 712 " --> pdb=" O VAL L 708 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N SER L 713 " --> pdb=" O ARG L 709 " (cutoff:3.500A) Processing helix chain 'L' and resid 721 through 726 Processing helix chain 'L' and resid 727 through 730 Processing helix chain 'L' and resid 737 through 744 removed outlier: 3.852A pdb=" N ILE L 741 " --> pdb=" O SER L 737 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N LYS L 743 " --> pdb=" O VAL L 739 " (cutoff:3.500A) Processing helix chain 'L' and resid 746 through 751 removed outlier: 3.530A pdb=" N ILE L 749 " --> pdb=" O GLU L 746 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N GLU L 750 " --> pdb=" O GLY L 747 " (cutoff:3.500A) Processing helix chain 'M' and resid 10 through 27 Processing helix chain 'M' and resid 45 through 53 removed outlier: 3.660A pdb=" N ALA M 50 " --> pdb=" O LYS M 46 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N CYS M 52 " --> pdb=" O VAL M 48 " (cutoff:3.500A) Processing helix chain 'M' and resid 56 through 61 Processing helix chain 'M' and resid 64 through 68 Processing helix chain 'M' and resid 78 through 92 Processing helix chain 'M' and resid 100 through 112 Processing helix chain 'M' and resid 113 through 128 Processing helix chain 'M' and resid 132 through 143 Processing helix chain 'M' and resid 145 through 164 removed outlier: 3.535A pdb=" N HIS M 158 " --> pdb=" O ARG M 154 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N THR M 161 " --> pdb=" O GLU M 157 " (cutoff:3.500A) Processing helix chain 'M' and resid 166 through 170 Processing helix chain 'M' and resid 173 through 183 Processing helix chain 'M' and resid 191 through 204 removed outlier: 3.744A pdb=" N ARG M 195 " --> pdb=" O GLU M 191 " (cutoff:3.500A) Processing helix chain 'M' and resid 205 through 208 removed outlier: 5.803A pdb=" N SER M 208 " --> pdb=" O ASN M 205 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 205 through 208' Processing helix chain 'M' and resid 209 through 217 removed outlier: 3.849A pdb=" N SER M 214 " --> pdb=" O SER M 210 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N SER M 215 " --> pdb=" O GLN M 211 " (cutoff:3.500A) Processing helix chain 'M' and resid 218 through 220 No H-bonds generated for 'chain 'M' and resid 218 through 220' Processing helix chain 'M' and resid 230 through 237 Processing helix chain 'M' and resid 244 through 250 removed outlier: 3.524A pdb=" N TYR M 250 " --> pdb=" O VAL M 246 " (cutoff:3.500A) Processing helix chain 'R' and resid 53 through 58 Processing helix chain 'R' and resid 81 through 88 Processing helix chain 'N' and resid 22 through 34 removed outlier: 3.955A pdb=" N ILE N 26 " --> pdb=" O LYS N 22 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LYS N 27 " --> pdb=" O VAL N 23 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLU N 28 " --> pdb=" O GLU N 24 " (cutoff:3.500A) Processing helix chain 'N' and resid 56 through 60 Processing sheet with id=AA1, first strand: chain 'B' and resid 402 through 403 removed outlier: 5.678A pdb=" N ILE B 402 " --> pdb=" O TYR A 417 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N SER A 419 " --> pdb=" O ILE B 402 " (cutoff:3.500A) removed outlier: 6.837A pdb=" N VAL A 418 " --> pdb=" O ALA A 462 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N LEU C 315 " --> pdb=" O ALA A 451 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N VAL A 453 " --> pdb=" O LEU C 315 " (cutoff:3.500A) removed outlier: 5.593A pdb=" N LEU C 317 " --> pdb=" O VAL A 453 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N LEU C 315 " --> pdb=" O PHE C 360 " (cutoff:3.500A) removed outlier: 7.294A pdb=" N THR H 126 " --> pdb=" O ALA C 349 " (cutoff:3.500A) removed outlier: 7.863A pdb=" N ILE C 351 " --> pdb=" O THR H 126 " (cutoff:3.500A) removed outlier: 5.767A pdb=" N ILE H 128 " --> pdb=" O ILE C 351 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 369 through 370 removed outlier: 3.802A pdb=" N ILE B 369 " --> pdb=" O LEU B 409 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'D' and resid 358 through 359 removed outlier: 6.574A pdb=" N LYS G 144 " --> pdb=" O VAL G 154 " (cutoff:3.500A) removed outlier: 4.683A pdb=" N VAL G 154 " --> pdb=" O LYS G 144 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N ASP G 146 " --> pdb=" O LEU G 152 " (cutoff:3.500A) removed outlier: 5.193A pdb=" N LEU G 152 " --> pdb=" O ASP G 146 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'E' and resid 221 through 223 removed outlier: 4.292A pdb=" N ASN E 182 " --> pdb=" O ASP E 171 " (cutoff:3.500A) removed outlier: 9.950A pdb=" N VAL E 166 " --> pdb=" O ASN E 132 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N ILE E 134 " --> pdb=" O VAL E 166 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N VAL E 168 " --> pdb=" O ILE E 134 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N TRP E 136 " --> pdb=" O VAL E 168 " (cutoff:3.500A) removed outlier: 7.999A pdb=" N ILE E 170 " --> pdb=" O TRP E 136 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N ALA E 138 " --> pdb=" O ILE E 170 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASN E 132 " --> pdb=" O GLY E 83 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N MET E 81 " --> pdb=" O ILE E 134 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N TRP E 136 " --> pdb=" O GLY E 79 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N GLY E 79 " --> pdb=" O TRP E 136 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N LEU E 80 " --> pdb=" O SER E 95 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N SER E 95 " --> pdb=" O LEU E 80 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N LEU E 82 " --> pdb=" O MET E 93 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N TYR E 54 " --> pdb=" O MET E 90 " (cutoff:3.500A) removed outlier: 8.173A pdb=" N ILE E 92 " --> pdb=" O TYR E 54 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N LYS E 56 " --> pdb=" O ILE E 92 " (cutoff:3.500A) removed outlier: 8.564A pdb=" N ASP E 94 " --> pdb=" O LYS E 56 " (cutoff:3.500A) removed outlier: 5.916A pdb=" N CYS E 55 " --> pdb=" O SER E 227 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'F' and resid 178 through 186 removed outlier: 4.535A pdb=" N VAL F 167 " --> pdb=" O LEU F 186 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N LEU F 72 " --> pdb=" O LEU F 122 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N TRP F 124 " --> pdb=" O GLY F 70 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N GLY F 70 " --> pdb=" O TRP F 124 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N LYS F 75 " --> pdb=" O VAL F 83 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N VAL F 83 " --> pdb=" O LYS F 75 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N GLU F 77 " --> pdb=" O ILE F 81 " (cutoff:3.500A) removed outlier: 5.303A pdb=" N ILE F 81 " --> pdb=" O GLU F 77 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N SER F 40 " --> pdb=" O ILE F 81 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N VAL F 83 " --> pdb=" O SER F 40 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N ALA F 42 " --> pdb=" O VAL F 83 " (cutoff:3.500A) removed outlier: 7.520A pdb=" N ASN F 85 " --> pdb=" O ALA F 42 " (cutoff:3.500A) removed outlier: 6.372A pdb=" N VAL F 41 " --> pdb=" O THR F 189 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'F' and resid 91 through 94 Processing sheet with id=AA7, first strand: chain 'I' and resid 40 through 44 removed outlier: 3.605A pdb=" N ILE I 33 " --> pdb=" O CYS I 44 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL I 72 " --> pdb=" O VAL I 34 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'I' and resid 580 through 586 removed outlier: 3.537A pdb=" N ARG I 580 " --> pdb=" O ILE I 272 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU I 266 " --> pdb=" O LEU I 586 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N ILE I 270 " --> pdb=" O TYR I 288 " (cutoff:3.500A) removed outlier: 7.041A pdb=" N TYR I 288 " --> pdb=" O ILE I 270 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N ILE I 272 " --> pdb=" O VAL I 286 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N VAL I 286 " --> pdb=" O ILE I 272 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N SER I 285 " --> pdb=" O LEU I 298 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N GLU I 592 " --> pdb=" O LYS I 297 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'I' and resid 309 through 312 removed outlier: 3.713A pdb=" N GLY I 309 " --> pdb=" O ALA I 321 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ALA I 321 " --> pdb=" O GLY I 309 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N VAL I 311 " --> pdb=" O TYR I 319 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N TYR I 319 " --> pdb=" O VAL I 311 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N ILE I 318 " --> pdb=" O PHE I 353 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'I' and resid 374 through 378 removed outlier: 3.710A pdb=" N SER I 374 " --> pdb=" O ILE I 385 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLU I 408 " --> pdb=" O ASP I 403 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'I' and resid 423 through 427 removed outlier: 3.564A pdb=" N TYR I 440 " --> pdb=" O VAL I 433 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N SER I 448 " --> pdb=" O PHE I 443 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'I' and resid 463 through 467 removed outlier: 4.174A pdb=" N SER I 463 " --> pdb=" O ILE I 474 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ILE I 474 " --> pdb=" O SER I 463 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ASP I 503 " --> pdb=" O GLU I 508 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N GLU I 508 " --> pdb=" O ASP I 503 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'I' and resid 527 through 530 removed outlier: 3.549A pdb=" N VAL I 528 " --> pdb=" O CYS I 535 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N CYS I 535 " --> pdb=" O VAL I 528 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N LEU I 534 " --> pdb=" O TYR I 554 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N MET I 538 " --> pdb=" O VAL I 550 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL I 550 " --> pdb=" O MET I 538 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU I 540 " --> pdb=" O LYS I 548 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LYS I 548 " --> pdb=" O GLU I 540 " (cutoff:3.500A) removed outlier: 7.553A pdb=" N TYR I 549 " --> pdb=" O HIS I 566 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N HIS I 566 " --> pdb=" O TYR I 549 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N THR I 551 " --> pdb=" O ARG I 564 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ARG I 564 " --> pdb=" O THR I 551 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'L' and resid 502 through 503 removed outlier: 3.503A pdb=" N ASP L 502 " --> pdb=" O LYS R 25 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N ASP L 558 " --> pdb=" O LYS R 25 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'L' and resid 506 through 509 removed outlier: 5.962A pdb=" N ARG L 506 " --> pdb=" O ALA R 31 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N TRP R 33 " --> pdb=" O ARG L 506 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N LEU L 508 " --> pdb=" O TRP R 33 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LEU R 32 " --> pdb=" O THR L 549 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ALA R 34 " --> pdb=" O GLN L 547 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N GLN L 547 " --> pdb=" O ALA R 34 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'L' and resid 645 through 646 Processing sheet with id=AB8, first strand: chain 'M' and resid 40 through 44 removed outlier: 3.705A pdb=" N ILE M 33 " --> pdb=" O CYS M 44 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N VAL M 72 " --> pdb=" O VAL M 34 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'M' and resid 295 through 297 removed outlier: 3.519A pdb=" N GLU M 266 " --> pdb=" O LEU M 586 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU M 586 " --> pdb=" O GLU M 266 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'M' and resid 274 through 275 Processing sheet with id=AC2, first strand: chain 'M' and resid 309 through 312 removed outlier: 3.602A pdb=" N GLY M 309 " --> pdb=" O ALA M 321 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ALA M 321 " --> pdb=" O GLY M 309 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL M 311 " --> pdb=" O TYR M 319 " (cutoff:3.500A) removed outlier: 4.962A pdb=" N ILE M 318 " --> pdb=" O PHE M 353 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N PHE M 350 " --> pdb=" O LYS M 363 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N THR M 359 " --> pdb=" O ASP M 354 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'M' and resid 324 through 325 Processing sheet with id=AC4, first strand: chain 'M' and resid 374 through 378 removed outlier: 3.816A pdb=" N SER M 374 " --> pdb=" O ILE M 385 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLU M 400 " --> pdb=" O ALA M 384 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'M' and resid 423 through 427 removed outlier: 3.608A pdb=" N VAL M 433 " --> pdb=" O TYR M 440 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N TYR M 440 " --> pdb=" O VAL M 433 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N SER M 448 " --> pdb=" O PHE M 443 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'M' and resid 463 through 467 removed outlier: 3.909A pdb=" N SER M 463 " --> pdb=" O ILE M 474 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ALA M 465 " --> pdb=" O PHE M 472 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N PHE M 472 " --> pdb=" O ALA M 465 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N GLU M 508 " --> pdb=" O ASP M 503 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'M' and resid 527 through 530 removed outlier: 4.752A pdb=" N LEU M 534 " --> pdb=" O TYR M 554 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL M 550 " --> pdb=" O MET M 538 " (cutoff:3.500A) removed outlier: 8.076A pdb=" N TYR M 549 " --> pdb=" O HIS M 566 " (cutoff:3.500A) removed outlier: 6.084A pdb=" N HIS M 566 " --> pdb=" O TYR M 549 " (cutoff:3.500A) removed outlier: 7.761A pdb=" N THR M 551 " --> pdb=" O ARG M 564 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ARG M 564 " --> pdb=" O THR M 551 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ARG M 560 " --> pdb=" O ASP M 555 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'R' and resid 78 through 80 Processing sheet with id=AC9, first strand: chain 'N' and resid 13 through 16 removed outlier: 8.844A pdb=" N LEU N 67 " --> pdb=" O LEU N 2 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N LYS N 4 " --> pdb=" O LEU N 67 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'N' and resid 44 through 45 2146 hydrogen bonds defined for protein. 6282 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: 7.66 Time building geometry restraints manager: 3.95 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 7466 1.33 - 1.45: 8734 1.45 - 1.57: 21425 1.57 - 1.69: 1 1.69 - 1.81: 390 Bond restraints: 38016 Sorted by residual: bond pdb=" C CYS F 264 " pdb=" O CYS F 264 " ideal model delta sigma weight residual 1.237 1.315 -0.078 1.17e-02 7.31e+03 4.43e+01 bond pdb=" N TYR A 75 " pdb=" CA TYR A 75 " ideal model delta sigma weight residual 1.458 1.486 -0.028 6.30e-03 2.52e+04 1.94e+01 bond pdb=" C HIS F 254 " pdb=" O HIS F 254 " ideal model delta sigma weight residual 1.235 1.285 -0.049 1.26e-02 6.30e+03 1.53e+01 bond pdb=" N LYS B 364 " pdb=" CA LYS B 364 " ideal model delta sigma weight residual 1.462 1.492 -0.030 7.70e-03 1.69e+04 1.50e+01 bond pdb=" N ILE N 36 " pdb=" CA ILE N 36 " ideal model delta sigma weight residual 1.461 1.494 -0.034 9.10e-03 1.21e+04 1.37e+01 ... (remaining 38011 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.04: 50006 2.04 - 4.09: 1203 4.09 - 6.13: 132 6.13 - 8.18: 19 8.18 - 10.22: 6 Bond angle restraints: 51366 Sorted by residual: angle pdb=" C THR C 245 " pdb=" CA THR C 245 " pdb=" CB THR C 245 " ideal model delta sigma weight residual 115.79 107.29 8.50 1.19e+00 7.06e-01 5.10e+01 angle pdb=" C SER E 95 " pdb=" N PHE E 96 " pdb=" CA PHE E 96 " ideal model delta sigma weight residual 121.94 113.00 8.94 1.76e+00 3.23e-01 2.58e+01 angle pdb=" N LYS E 125 " pdb=" CA LYS E 125 " pdb=" C LYS E 125 " ideal model delta sigma weight residual 111.71 105.93 5.78 1.15e+00 7.56e-01 2.53e+01 angle pdb=" N PRO F 268 " pdb=" CA PRO F 268 " pdb=" CB PRO F 268 " ideal model delta sigma weight residual 102.35 105.89 -3.54 7.10e-01 1.98e+00 2.49e+01 angle pdb=" C PRO M 254 " pdb=" N LYS M 255 " pdb=" CA LYS M 255 " ideal model delta sigma weight residual 122.74 129.47 -6.73 1.44e+00 4.82e-01 2.18e+01 ... (remaining 51361 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.06: 21372 18.06 - 36.11: 1427 36.11 - 54.17: 262 54.17 - 72.22: 92 72.22 - 90.28: 22 Dihedral angle restraints: 23175 sinusoidal: 9471 harmonic: 13704 Sorted by residual: dihedral pdb=" C ASP L 685 " pdb=" N ASP L 685 " pdb=" CA ASP L 685 " pdb=" CB ASP L 685 " ideal model delta harmonic sigma weight residual -122.60 -137.93 15.33 0 2.50e+00 1.60e-01 3.76e+01 dihedral pdb=" CA LYS M 255 " pdb=" C LYS M 255 " pdb=" N PHE M 256 " pdb=" CA PHE M 256 " ideal model delta harmonic sigma weight residual 180.00 150.74 29.26 0 5.00e+00 4.00e-02 3.42e+01 dihedral pdb=" N ASP L 685 " pdb=" C ASP L 685 " pdb=" CA ASP L 685 " pdb=" CB ASP L 685 " ideal model delta harmonic sigma weight residual 122.80 137.33 -14.53 0 2.50e+00 1.60e-01 3.38e+01 ... (remaining 23172 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.107: 5529 0.107 - 0.214: 206 0.214 - 0.321: 12 0.321 - 0.428: 1 0.428 - 0.535: 1 Chirality restraints: 5749 Sorted by residual: chirality pdb=" CA ASP L 685 " pdb=" N ASP L 685 " pdb=" C ASP L 685 " pdb=" CB ASP L 685 " both_signs ideal model delta sigma weight residual False 2.51 1.98 0.53 2.00e-01 2.50e+01 7.15e+00 chirality pdb=" CA TYR E 143 " pdb=" N TYR E 143 " pdb=" C TYR E 143 " pdb=" CB TYR E 143 " both_signs ideal model delta sigma weight residual False 2.51 2.14 0.37 2.00e-01 2.50e+01 3.40e+00 chirality pdb=" CA GLU E 115 " pdb=" N GLU E 115 " pdb=" C GLU E 115 " pdb=" CB GLU E 115 " both_signs ideal model delta sigma weight residual False 2.51 2.82 -0.31 2.00e-01 2.50e+01 2.42e+00 ... (remaining 5746 not shown) Planarity restraints: 6583 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C MET D 286 " 0.085 5.00e-02 4.00e+02 1.30e-01 2.68e+01 pdb=" N PRO D 287 " -0.224 5.00e-02 4.00e+02 pdb=" CA PRO D 287 " 0.071 5.00e-02 4.00e+02 pdb=" CD PRO D 287 " 0.067 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA VAL E 226 " 0.023 2.00e-02 2.50e+03 4.48e-02 2.01e+01 pdb=" C VAL E 226 " -0.078 2.00e-02 2.50e+03 pdb=" O VAL E 226 " 0.029 2.00e-02 2.50e+03 pdb=" N SER E 227 " 0.026 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C LYS C 254 " 0.054 5.00e-02 4.00e+02 8.32e-02 1.11e+01 pdb=" N PRO C 255 " -0.144 5.00e-02 4.00e+02 pdb=" CA PRO C 255 " 0.043 5.00e-02 4.00e+02 pdb=" CD PRO C 255 " 0.046 5.00e-02 4.00e+02 ... (remaining 6580 not shown) Histogram of nonbonded interaction distances: 1.99 - 2.57: 248 2.57 - 3.15: 30671 3.15 - 3.73: 60853 3.73 - 4.32: 80961 4.32 - 4.90: 131742 Nonbonded interactions: 304475 Sorted by model distance: nonbonded pdb=" OD2 ASP E 151 " pdb="ZN ZN E 401 " model vdw 1.986 2.230 nonbonded pdb=" OG SER I 275 " pdb=" O ASP I 574 " model vdw 2.210 3.040 nonbonded pdb=" OG SER M 389 " pdb=" OG1 THR M 398 " model vdw 2.217 3.040 nonbonded pdb=" O GLY L 463 " pdb=" OG1 THR L 467 " model vdw 2.219 3.040 nonbonded pdb=" O PRO C 255 " pdb=" ND2 ASN M 544 " model vdw 2.224 3.120 ... (remaining 304470 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'I' and resid 7 through 598) selection = (chain 'M' and ((resid 7 and (name N or name CA or name C or name O or name CB ) \ ) or resid 8 through 325 or resid 344 through 477 or resid 496 through 598)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.640 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.030 Extract box with map and model: 0.510 Check model and map are aligned: 0.120 Set scattering table: 0.100 Process input model: 37.400 Find NCS groups from input model: 0.480 Set up NCS constraints: 0.070 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:1.270 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 40.640 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4957 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.257 38028 Z= 0.292 Angle : 0.699 10.225 51372 Z= 0.450 Chirality : 0.046 0.535 5749 Planarity : 0.004 0.130 6583 Dihedral : 13.050 90.279 14285 Min Nonbonded Distance : 1.986 Molprobity Statistics. All-atom Clashscore : 10.27 Ramachandran Plot: Outliers : 0.67 % Allowed : 6.48 % Favored : 92.84 % Rotamer: Outliers : 2.22 % Allowed : 1.56 % Favored : 96.23 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.18 (0.13), residues: 4597 helix: 1.18 (0.10), residues: 2607 sheet: -1.05 (0.24), residues: 430 loop : -2.11 (0.15), residues: 1560 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 105 TYR 0.021 0.001 TYR E 143 PHE 0.025 0.001 PHE M 160 TRP 0.021 0.001 TRP E 246 HIS 0.007 0.001 HIS E 49 Details of bonding type rmsd covalent geometry : bond 0.00405 (38016) covalent geometry : angle 0.69650 (51366) hydrogen bonds : bond 0.20732 ( 2146) hydrogen bonds : angle 6.67734 ( 6282) metal coordination : bond 0.07477 ( 12) metal coordination : angle 5.64835 ( 6) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1414 residues out of total 4113 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 91 poor density : 1323 time to evaluate : 1.411 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: A 83 ASP cc_start: 0.6533 (t0) cc_final: 0.6109 (t0) REVERT: A 97 ILE cc_start: 0.7226 (mt) cc_final: 0.6993 (mt) REVERT: A 102 PHE cc_start: 0.5963 (t80) cc_final: 0.5277 (t80) REVERT: A 117 MET cc_start: 0.8413 (mtt) cc_final: 0.6954 (mtt) REVERT: A 130 MET cc_start: 0.6863 (mmp) cc_final: 0.6344 (mmp) REVERT: A 132 GLU cc_start: 0.7566 (mt-10) cc_final: 0.7097 (mt-10) REVERT: A 234 VAL cc_start: 0.8361 (t) cc_final: 0.8008 (t) REVERT: A 235 ILE cc_start: 0.8568 (mt) cc_final: 0.7827 (mt) REVERT: A 237 MET cc_start: 0.6095 (ttp) cc_final: 0.5560 (ttp) REVERT: A 293 GLU cc_start: 0.7190 (mm-30) cc_final: 0.6864 (mm-30) REVERT: A 332 CYS cc_start: 0.7038 (m) cc_final: 0.6358 (p) REVERT: A 342 LEU cc_start: 0.7246 (mt) cc_final: 0.7036 (mt) REVERT: A 364 ASP cc_start: 0.8159 (m-30) cc_final: 0.7206 (m-30) REVERT: A 365 ILE cc_start: 0.7902 (mt) cc_final: 0.7693 (mm) REVERT: A 388 LEU cc_start: 0.5569 (OUTLIER) cc_final: 0.5346 (pp) REVERT: A 389 LEU cc_start: 0.6914 (OUTLIER) cc_final: 0.6582 (mt) REVERT: A 437 GLU cc_start: 0.6473 (tt0) cc_final: 0.5913 (tm-30) REVERT: A 438 ASP cc_start: 0.6009 (m-30) cc_final: 0.4917 (m-30) REVERT: A 472 PHE cc_start: 0.5424 (m-80) cc_final: 0.4769 (m-10) REVERT: B 78 ILE cc_start: 0.8186 (mt) cc_final: 0.7367 (tp) REVERT: B 88 MET cc_start: 0.7645 (tmm) cc_final: 0.5626 (tmm) REVERT: B 89 MET cc_start: 0.7136 (ttm) cc_final: 0.6537 (mmm) REVERT: B 96 LEU cc_start: 0.7799 (mt) cc_final: 0.7267 (mt) REVERT: B 109 GLU cc_start: 0.7309 (pt0) cc_final: 0.6008 (pp20) REVERT: B 112 ILE cc_start: 0.8371 (mm) cc_final: 0.7899 (pt) REVERT: B 117 ASP cc_start: 0.7870 (m-30) cc_final: 0.7628 (m-30) REVERT: B 128 LEU cc_start: 0.8061 (mm) cc_final: 0.7751 (mt) REVERT: B 137 GLU cc_start: 0.6882 (pt0) cc_final: 0.6491 (tm-30) REVERT: B 150 LYS cc_start: 0.9025 (mttp) cc_final: 0.8523 (mmtm) REVERT: B 179 CYS cc_start: 0.7310 (m) cc_final: 0.7034 (p) REVERT: B 190 LYS cc_start: 0.7229 (mmpt) cc_final: 0.6996 (mtmm) REVERT: B 194 LEU cc_start: 0.7778 (mt) cc_final: 0.6852 (mt) REVERT: B 196 GLU cc_start: 0.6798 (mp0) cc_final: 0.6557 (mp0) REVERT: B 214 LEU cc_start: 0.8068 (mt) cc_final: 0.7507 (mt) REVERT: B 215 LYS cc_start: 0.7010 (pttm) cc_final: 0.6302 (pttm) REVERT: B 218 TYR cc_start: 0.7787 (t80) cc_final: 0.7367 (t80) REVERT: B 237 ILE cc_start: 0.8211 (mt) cc_final: 0.6715 (tp) REVERT: B 240 CYS cc_start: 0.7639 (t) cc_final: 0.6921 (p) REVERT: B 244 MET cc_start: 0.7518 (ttp) cc_final: 0.7218 (mmp) REVERT: B 260 GLU cc_start: 0.8479 (mt-10) cc_final: 0.6777 (mm-30) REVERT: B 262 PHE cc_start: 0.7220 (t80) cc_final: 0.5731 (t80) REVERT: B 263 LYS cc_start: 0.8639 (ttmt) cc_final: 0.8282 (mtmm) REVERT: B 265 TYR cc_start: 0.7466 (m-10) cc_final: 0.7073 (m-80) REVERT: B 266 ASP cc_start: 0.7588 (m-30) cc_final: 0.7240 (m-30) REVERT: B 267 GLU cc_start: 0.7711 (mt-10) cc_final: 0.6756 (pt0) REVERT: B 277 LEU cc_start: 0.8482 (tp) cc_final: 0.8225 (tp) REVERT: B 284 ASN cc_start: 0.7577 (t0) cc_final: 0.7206 (t0) REVERT: B 285 MET cc_start: 0.8215 (mtm) cc_final: 0.7616 (ptm) REVERT: B 304 ASN cc_start: 0.8403 (m-40) cc_final: 0.7158 (p0) REVERT: B 312 THR cc_start: 0.8886 (m) cc_final: 0.8528 (p) REVERT: B 315 VAL cc_start: 0.9410 (t) cc_final: 0.9060 (t) REVERT: B 326 PHE cc_start: 0.7504 (t80) cc_final: 0.6940 (t80) REVERT: B 328 LYS cc_start: 0.9200 (tttt) cc_final: 0.8464 (ttpp) REVERT: B 329 ILE cc_start: 0.8676 (mt) cc_final: 0.7720 (mm) REVERT: B 330 LEU cc_start: 0.9217 (mt) cc_final: 0.8761 (mt) REVERT: B 331 LYS cc_start: 0.8851 (mttt) cc_final: 0.8004 (mmtm) REVERT: B 345 GLU cc_start: 0.8019 (tt0) cc_final: 0.6711 (tm-30) REVERT: B 346 HIS cc_start: 0.8003 (m-70) cc_final: 0.6997 (m-70) REVERT: B 348 GLU cc_start: 0.8254 (mt-10) cc_final: 0.7839 (mp0) REVERT: B 349 GLU cc_start: 0.8309 (tt0) cc_final: 0.7531 (mp0) REVERT: B 352 ARG cc_start: 0.7698 (ttm-80) cc_final: 0.7409 (ttm-80) REVERT: B 354 ILE cc_start: 0.8336 (tt) cc_final: 0.8019 (pt) REVERT: B 355 ARG cc_start: 0.8516 (mtt180) cc_final: 0.8082 (mtt90) REVERT: B 357 GLN cc_start: 0.8369 (mt0) cc_final: 0.7867 (mm-40) REVERT: B 363 ILE cc_start: 0.6965 (OUTLIER) cc_final: 0.6213 (mt) REVERT: B 364 LYS cc_start: 0.8832 (OUTLIER) cc_final: 0.8554 (mtmm) REVERT: B 384 ASP cc_start: 0.7973 (m-30) cc_final: 0.7144 (m-30) REVERT: B 386 GLU cc_start: 0.8707 (mt-10) cc_final: 0.8408 (mt-10) REVERT: B 388 LEU cc_start: 0.8637 (mp) cc_final: 0.8373 (mm) REVERT: B 390 VAL cc_start: 0.9207 (t) cc_final: 0.8777 (p) REVERT: B 395 ASP cc_start: 0.7990 (m-30) cc_final: 0.7329 (m-30) REVERT: C 25 CYS cc_start: 0.7661 (m) cc_final: 0.7267 (p) REVERT: C 59 LEU cc_start: 0.7634 (tp) cc_final: 0.7400 (tt) REVERT: C 92 HIS cc_start: 0.6291 (m90) cc_final: 0.5691 (m-70) REVERT: C 104 CYS cc_start: 0.7883 (m) cc_final: 0.6852 (p) REVERT: C 156 LYS cc_start: 0.7747 (tmtt) cc_final: 0.7377 (ttpp) REVERT: C 190 MET cc_start: 0.7246 (mtp) cc_final: 0.6831 (mtp) REVERT: C 224 TYR cc_start: 0.7143 (t80) cc_final: 0.6797 (t80) REVERT: C 225 LYS cc_start: 0.6923 (mttt) cc_final: 0.6599 (mmtt) REVERT: C 262 GLU cc_start: 0.8694 (tt0) cc_final: 0.8238 (tt0) REVERT: C 274 GLU cc_start: 0.7887 (tt0) cc_final: 0.7648 (tt0) REVERT: C 282 HIS cc_start: 0.5531 (m-70) cc_final: 0.5054 (m-70) REVERT: C 337 TYR cc_start: 0.7842 (m-80) cc_final: 0.6847 (m-80) REVERT: C 344 ASP cc_start: 0.7990 (m-30) cc_final: 0.7343 (m-30) REVERT: C 346 GLU cc_start: 0.7688 (mt-10) cc_final: 0.7344 (mp0) REVERT: C 348 PHE cc_start: 0.7282 (m-80) cc_final: 0.6956 (m-80) REVERT: C 357 MET cc_start: 0.4989 (mmm) cc_final: 0.4466 (mmm) REVERT: C 359 SER cc_start: 0.7137 (m) cc_final: 0.6859 (t) REVERT: C 380 MET cc_start: 0.7144 (ttp) cc_final: 0.6569 (mmt) REVERT: D 66 LEU cc_start: 0.8083 (mt) cc_final: 0.7711 (mt) REVERT: D 68 ASP cc_start: 0.7963 (m-30) cc_final: 0.7632 (m-30) REVERT: D 127 LEU cc_start: 0.9538 (tp) cc_final: 0.8947 (tp) REVERT: D 139 TYR cc_start: 0.5810 (m-80) cc_final: 0.5517 (m-80) REVERT: D 140 ASN cc_start: 0.8703 (t0) cc_final: 0.8447 (t0) REVERT: D 143 TYR cc_start: 0.7107 (t80) cc_final: 0.6845 (t80) REVERT: D 155 TYR cc_start: 0.8662 (m-80) cc_final: 0.8363 (m-80) REVERT: D 173 LEU cc_start: 0.6912 (mt) cc_final: 0.5704 (mt) REVERT: D 196 ASP cc_start: 0.7866 (t0) cc_final: 0.7654 (t0) REVERT: D 227 LYS cc_start: 0.8461 (tttt) cc_final: 0.7247 (tptt) REVERT: D 228 HIS cc_start: 0.4438 (m-70) cc_final: 0.3973 (m-70) REVERT: D 231 HIS cc_start: 0.7131 (m170) cc_final: 0.6840 (m170) REVERT: D 246 LEU cc_start: 0.8367 (mt) cc_final: 0.8008 (tp) REVERT: D 267 MET cc_start: 0.7711 (tpp) cc_final: 0.7465 (tmm) REVERT: D 271 ARG cc_start: 0.7002 (mtm-85) cc_final: 0.6644 (mmt180) REVERT: D 272 ILE cc_start: 0.6985 (mm) cc_final: 0.6763 (pt) REVERT: D 284 MET cc_start: 0.7692 (mtt) cc_final: 0.7391 (mtt) REVERT: D 306 GLU cc_start: 0.7911 (mt-10) cc_final: 0.7411 (mm-30) REVERT: D 307 HIS cc_start: 0.6883 (t70) cc_final: 0.6264 (t70) REVERT: D 308 ASN cc_start: 0.7639 (m-40) cc_final: 0.7008 (p0) REVERT: D 310 LEU cc_start: 0.9115 (mt) cc_final: 0.8197 (mm) REVERT: D 311 SER cc_start: 0.8366 (m) cc_final: 0.7857 (p) REVERT: D 318 ASN cc_start: 0.8904 (p0) cc_final: 0.8182 (p0) REVERT: D 328 LEU cc_start: 0.9364 (mt) cc_final: 0.9142 (mt) REVERT: D 340 SER cc_start: 0.8865 (t) cc_final: 0.8375 (p) REVERT: D 343 ILE cc_start: 0.8646 (mt) cc_final: 0.8356 (mm) REVERT: D 347 ARG cc_start: 0.6305 (mtm110) cc_final: 0.5828 (mtm110) REVERT: D 362 GLU cc_start: 0.5443 (mt-10) cc_final: 0.4932 (mt-10) REVERT: D 369 THR cc_start: 0.6501 (m) cc_final: 0.5602 (p) REVERT: D 372 LYS cc_start: 0.8901 (mttt) cc_final: 0.8637 (mttt) REVERT: D 383 ASN cc_start: 0.8787 (m-40) cc_final: 0.8426 (m110) REVERT: E 82 LEU cc_start: 0.7119 (mt) cc_final: 0.6343 (mm) REVERT: E 94 ASP cc_start: 0.4300 (OUTLIER) cc_final: 0.3409 (m-30) REVERT: E 117 MET cc_start: 0.7827 (tmt) cc_final: 0.7324 (tmm) REVERT: E 122 GLU cc_start: 0.8062 (OUTLIER) cc_final: 0.7579 (mp0) REVERT: E 129 ARG cc_start: 0.2610 (OUTLIER) cc_final: 0.2063 (mtt180) REVERT: E 231 SER cc_start: 0.6527 (OUTLIER) cc_final: 0.5887 (p) REVERT: E 286 MET cc_start: -0.0696 (tpt) cc_final: -0.1793 (tpt) REVERT: E 321 GLN cc_start: 0.7404 (tm-30) cc_final: 0.7144 (tm-30) REVERT: E 322 VAL cc_start: 0.8377 (t) cc_final: 0.7399 (p) REVERT: F 157 MET cc_start: 0.5262 (mmm) cc_final: 0.4933 (mmm) REVERT: F 181 MET cc_start: -0.5027 (ttm) cc_final: -0.5255 (ttm) REVERT: F 217 VAL cc_start: 0.8154 (m) cc_final: 0.7890 (t) REVERT: F 232 HIS cc_start: 0.7882 (t70) cc_final: 0.7422 (t70) REVERT: F 274 LYS cc_start: 0.7473 (ptmm) cc_final: 0.7116 (mmmm) REVERT: F 275 PHE cc_start: 0.6426 (t80) cc_final: 0.6162 (t80) REVERT: F 284 ASN cc_start: 0.7509 (m-40) cc_final: 0.7265 (t0) REVERT: F 289 MET cc_start: 0.8012 (ttt) cc_final: 0.7158 (mmt) REVERT: F 303 ASN cc_start: 0.7882 (t0) cc_final: 0.7663 (t0) REVERT: F 309 PHE cc_start: 0.7465 (t80) cc_final: 0.7242 (t80) REVERT: G 12 LEU cc_start: 0.7667 (tp) cc_final: 0.7400 (tp) REVERT: G 96 LEU cc_start: 0.8766 (tp) cc_final: 0.8242 (pp) REVERT: G 100 THR cc_start: 0.8344 (m) cc_final: 0.7644 (p) REVERT: G 141 ILE cc_start: 0.7709 (pt) cc_final: 0.7388 (pt) REVERT: G 150 GLN cc_start: 0.6912 (mt0) cc_final: 0.5711 (mp10) REVERT: G 158 ILE cc_start: 0.8343 (pt) cc_final: 0.8016 (mm) REVERT: H 22 ASN cc_start: 0.8014 (m-40) cc_final: 0.7599 (m-40) REVERT: H 45 LEU cc_start: 0.9187 (mt) cc_final: 0.8946 (mm) REVERT: H 74 ILE cc_start: 0.8319 (mt) cc_final: 0.7997 (mm) REVERT: H 77 VAL cc_start: 0.9006 (t) cc_final: 0.8766 (t) REVERT: H 110 ARG cc_start: 0.8361 (ttp-110) cc_final: 0.7952 (ttp-110) REVERT: H 121 VAL cc_start: 0.9086 (t) cc_final: 0.8858 (p) REVERT: H 133 PHE cc_start: 0.7084 (t80) cc_final: 0.6539 (t80) REVERT: H 137 VAL cc_start: 0.8328 (m) cc_final: 0.8114 (p) REVERT: H 145 VAL cc_start: 0.8619 (t) cc_final: 0.8407 (t) REVERT: H 163 LEU cc_start: 0.8192 (mp) cc_final: 0.7867 (mp) REVERT: I 104 LEU cc_start: 0.4595 (tp) cc_final: 0.4074 (tp) REVERT: I 253 MET cc_start: 0.1692 (mpp) cc_final: 0.1408 (mpp) REVERT: I 268 MET cc_start: 0.5877 (mtt) cc_final: 0.5167 (mtt) REVERT: I 366 MET cc_start: 0.1456 (ttt) cc_final: 0.0626 (ttt) REVERT: I 454 MET cc_start: 0.3946 (tpp) cc_final: 0.3404 (tpp) REVERT: L 57 LEU cc_start: 0.7063 (mt) cc_final: 0.6071 (pp) REVERT: L 97 LEU cc_start: 0.8516 (pp) cc_final: 0.8276 (pt) REVERT: L 148 ARG cc_start: 0.7818 (ttp-170) cc_final: 0.7231 (tmm160) REVERT: L 167 ASP cc_start: 0.8802 (t0) cc_final: 0.8406 (t0) REVERT: L 171 ARG cc_start: 0.8174 (mtm110) cc_final: 0.7646 (ptt180) REVERT: L 185 ASN cc_start: 0.8012 (m-40) cc_final: 0.7472 (m-40) REVERT: L 242 ASN cc_start: 0.8297 (m-40) cc_final: 0.7564 (t0) REVERT: L 246 GLU cc_start: 0.7780 (tm-30) cc_final: 0.7347 (tm-30) REVERT: L 276 ILE cc_start: 0.1959 (tp) cc_final: 0.1697 (tp) REVERT: L 284 LEU cc_start: 0.7735 (tp) cc_final: 0.7495 (pp) REVERT: L 346 LEU cc_start: 0.8658 (tp) cc_final: 0.8251 (mt) REVERT: L 366 PHE cc_start: 0.7656 (m-80) cc_final: 0.7001 (m-10) REVERT: L 393 ASP cc_start: 0.6196 (t0) cc_final: 0.5238 (t70) REVERT: L 397 LYS cc_start: 0.7810 (mmtt) cc_final: 0.7337 (mmmt) REVERT: L 419 PHE cc_start: 0.7287 (t80) cc_final: 0.6988 (t80) REVERT: L 435 HIS cc_start: 0.6358 (m90) cc_final: 0.5861 (m90) REVERT: L 448 ASP cc_start: 0.6620 (m-30) cc_final: 0.6349 (t0) REVERT: L 452 LYS cc_start: 0.7963 (mmtm) cc_final: 0.7702 (mmtt) REVERT: L 455 ILE cc_start: 0.8393 (mm) cc_final: 0.7991 (mt) REVERT: L 457 LYS cc_start: 0.8403 (pttp) cc_final: 0.7864 (pptt) REVERT: L 469 LYS cc_start: 0.7888 (tptt) cc_final: 0.6833 (mmmm) REVERT: L 510 THR cc_start: 0.7091 (t) cc_final: 0.6716 (m) REVERT: L 522 CYS cc_start: 0.7796 (t) cc_final: 0.6634 (m) REVERT: L 525 PRO cc_start: 0.8621 (Cg_exo) cc_final: 0.7803 (Cg_endo) REVERT: L 526 PRO cc_start: 0.8674 (Cg_endo) cc_final: 0.8449 (Cg_exo) REVERT: L 529 ARG cc_start: 0.8388 (mtt180) cc_final: 0.8132 (mtt180) REVERT: L 535 PHE cc_start: 0.7703 (t80) cc_final: 0.7407 (t80) REVERT: L 554 MET cc_start: 0.7615 (tpp) cc_final: 0.7192 (tpp) REVERT: L 592 LEU cc_start: 0.8377 (mt) cc_final: 0.7648 (mm) REVERT: L 625 ARG cc_start: 0.7241 (mmp-170) cc_final: 0.7035 (mmp-170) REVERT: L 661 VAL cc_start: 0.5434 (p) cc_final: 0.4996 (t) REVERT: L 670 HIS cc_start: 0.8360 (m-70) cc_final: 0.7561 (m-70) REVERT: L 725 GLU cc_start: 0.6394 (OUTLIER) cc_final: 0.4796 (tm-30) REVERT: M 96 MET cc_start: 0.5141 (ptp) cc_final: 0.4760 (ptp) REVERT: M 124 LEU cc_start: 0.7959 (mp) cc_final: 0.7663 (mm) REVERT: M 149 LYS cc_start: 0.8636 (tttm) cc_final: 0.7940 (tptp) REVERT: M 361 PHE cc_start: 0.6959 (m-80) cc_final: 0.6640 (m-80) REVERT: M 434 MET cc_start: -0.4401 (tpt) cc_final: -0.5466 (ptp) REVERT: R 25 LYS cc_start: 0.6111 (mptt) cc_final: 0.5820 (mmtp) REVERT: R 91 ARG cc_start: 0.7487 (mtt90) cc_final: 0.7095 (mtt90) REVERT: N 1 MET cc_start: 0.5991 (ptp) cc_final: 0.5671 (ptt) REVERT: N 73 LEU cc_start: 0.5808 (OUTLIER) cc_final: 0.5520 (mm) outliers start: 91 outliers final: 35 residues processed: 1394 average time/residue: 0.2480 time to fit residues: 541.1458 Evaluate side-chains 1044 residues out of total 4113 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 999 time to evaluate : 1.463 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 457 random chunks: chunk 432 optimal weight: 7.9990 chunk 197 optimal weight: 7.9990 chunk 388 optimal weight: 7.9990 chunk 455 optimal weight: 10.0000 chunk 215 optimal weight: 1.9990 chunk 20 optimal weight: 6.9990 chunk 132 optimal weight: 0.5980 chunk 261 optimal weight: 9.9990 chunk 248 optimal weight: 0.8980 chunk 207 optimal weight: 8.9990 chunk 401 optimal weight: 1.9990 overall best weight: 2.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 101 GLN ** A 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 135 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 207 HIS ** A 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 324 ASN A 397 HIS ** A 423 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 501 HIS B 90 ASN B 124 GLN B 208 GLN B 284 ASN B 321 ASN B 333 ASN B 435 ASN ** C 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 54 HIS ** C 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 173 ASN C 261 HIS C 361 HIS ** C 402 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 35 GLN D 56 ASN D 86 HIS D 109 HIS ** D 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 176 ASN D 228 HIS ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 307 HIS ** D 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 204 GLN ** F 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 224 GLN F 225 HIS F 232 HIS G 65 GLN ** G 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 98 HIS G 169 ASN ** H 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 69 GLN I 83 GLN I 150 GLN I 166 GLN I 185 ASN I 187 ASN ** I 306 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 324 GLN I 357 GLN ** I 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 286 HIS L 362 ASN ** L 434 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 481 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 492 GLN ** L 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 593 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 606 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 617 GLN L 618 GLN M 76 ASN ** M 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 150 GLN M 187 ASN M 219 GLN M 235 GLN R 47 ASN R 76 ASN ** R 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 50 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4675 r_free = 0.4675 target = 0.190193 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.4174 r_free = 0.4174 target = 0.145906 restraints weight = 85788.991| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.4242 r_free = 0.4242 target = 0.151373 restraints weight = 55213.197| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.4290 r_free = 0.4290 target = 0.155371 restraints weight = 39435.944| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.4323 r_free = 0.4323 target = 0.158182 restraints weight = 30344.714| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 50)----------------| | r_work = 0.4347 r_free = 0.4347 target = 0.160263 restraints weight = 24646.131| |-----------------------------------------------------------------------------| r_work (final): 0.4378 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6420 moved from start: 0.3653 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.100 38028 Z= 0.318 Angle : 0.818 11.657 51372 Z= 0.441 Chirality : 0.048 0.259 5749 Planarity : 0.006 0.125 6583 Dihedral : 4.784 31.786 5047 Min Nonbonded Distance : 2.051 Molprobity Statistics. All-atom Clashscore : 21.73 Ramachandran Plot: Outliers : 0.35 % Allowed : 7.22 % Favored : 92.43 % Rotamer: Outliers : 0.22 % Allowed : 5.19 % Favored : 94.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.62 (0.12), residues: 4597 helix: 0.60 (0.10), residues: 2682 sheet: -0.86 (0.24), residues: 411 loop : -2.07 (0.16), residues: 1504 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG F 197 TYR 0.031 0.003 TYR M 351 PHE 0.041 0.003 PHE F 112 TRP 0.060 0.003 TRP A 166 HIS 0.014 0.002 HIS B 399 Details of bonding type rmsd covalent geometry : bond 0.00587 (38016) covalent geometry : angle 0.81624 (51366) hydrogen bonds : bond 0.05632 ( 2146) hydrogen bonds : angle 5.35156 ( 6282) metal coordination : bond 0.02930 ( 12) metal coordination : angle 4.77540 ( 6) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1151 residues out of total 4113 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 1142 time to evaluate : 1.353 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 83 ASP cc_start: 0.6518 (t0) cc_final: 0.5886 (t0) REVERT: A 102 PHE cc_start: 0.8191 (t80) cc_final: 0.7247 (t80) REVERT: A 110 LEU cc_start: 0.8059 (mt) cc_final: 0.7725 (mt) REVERT: A 117 MET cc_start: 0.9005 (mtt) cc_final: 0.8281 (mtt) REVERT: A 130 MET cc_start: 0.8134 (mmp) cc_final: 0.7894 (mmp) REVERT: A 133 GLU cc_start: 0.8863 (mm-30) cc_final: 0.7967 (mm-30) REVERT: A 168 GLU cc_start: 0.8324 (mm-30) cc_final: 0.8035 (mm-30) REVERT: A 177 LYS cc_start: 0.9395 (mptt) cc_final: 0.9136 (mmtm) REVERT: A 208 TYR cc_start: 0.8251 (m-80) cc_final: 0.8017 (m-80) REVERT: A 240 ASN cc_start: 0.7639 (m-40) cc_final: 0.7339 (m-40) REVERT: A 281 ILE cc_start: 0.8584 (mt) cc_final: 0.8309 (mt) REVERT: A 285 LEU cc_start: 0.8612 (mt) cc_final: 0.8397 (mt) REVERT: A 293 GLU cc_start: 0.8746 (mm-30) cc_final: 0.8289 (mm-30) REVERT: A 297 ARG cc_start: 0.8258 (mmt180) cc_final: 0.7950 (mmm160) REVERT: A 304 LYS cc_start: 0.8932 (pttm) cc_final: 0.8024 (ptmm) REVERT: A 332 CYS cc_start: 0.9203 (m) cc_final: 0.7881 (p) REVERT: A 340 GLN cc_start: 0.8671 (pp30) cc_final: 0.8466 (pp30) REVERT: A 345 ASN cc_start: 0.8103 (m-40) cc_final: 0.7853 (p0) REVERT: A 351 SER cc_start: 0.7068 (p) cc_final: 0.6119 (t) REVERT: A 355 PHE cc_start: 0.8694 (m-80) cc_final: 0.8219 (m-80) REVERT: A 363 ARG cc_start: 0.8109 (ptt-90) cc_final: 0.6835 (tmm-80) REVERT: A 364 ASP cc_start: 0.9230 (m-30) cc_final: 0.8773 (m-30) REVERT: A 367 PHE cc_start: 0.8967 (m-10) cc_final: 0.8394 (m-80) REVERT: A 369 PHE cc_start: 0.9224 (t80) cc_final: 0.9001 (t80) REVERT: A 380 MET cc_start: 0.7688 (mmp) cc_final: 0.7145 (mmm) REVERT: A 392 MET cc_start: 0.6119 (ptt) cc_final: 0.5793 (ptt) REVERT: A 394 LEU cc_start: 0.8187 (tp) cc_final: 0.7952 (tp) REVERT: A 414 PHE cc_start: 0.7948 (t80) cc_final: 0.7601 (t80) REVERT: A 422 MET cc_start: 0.8904 (mtt) cc_final: 0.8192 (mmp) REVERT: A 424 ARG cc_start: 0.8966 (mtt-85) cc_final: 0.7710 (mtp180) REVERT: A 425 MET cc_start: 0.8775 (ptp) cc_final: 0.7870 (ppp) REVERT: A 436 LEU cc_start: 0.8477 (tp) cc_final: 0.7312 (tp) REVERT: A 437 GLU cc_start: 0.9124 (tt0) cc_final: 0.8200 (tm-30) REVERT: A 438 ASP cc_start: 0.8657 (m-30) cc_final: 0.7453 (m-30) REVERT: A 472 PHE cc_start: 0.7940 (m-80) cc_final: 0.7032 (m-10) REVERT: A 473 GLU cc_start: 0.7802 (tt0) cc_final: 0.7546 (pp20) REVERT: B 35 GLN cc_start: 0.9352 (mm-40) cc_final: 0.8907 (mm-40) REVERT: B 69 PHE cc_start: 0.8834 (t80) cc_final: 0.8402 (t80) REVERT: B 77 LYS cc_start: 0.7691 (mttt) cc_final: 0.6801 (mmmt) REVERT: B 88 MET cc_start: 0.8693 (tmm) cc_final: 0.8027 (tmm) REVERT: B 90 ASN cc_start: 0.8802 (m110) cc_final: 0.7660 (m110) REVERT: B 93 LYS cc_start: 0.9363 (mttt) cc_final: 0.8695 (mmtt) REVERT: B 96 LEU cc_start: 0.9091 (mt) cc_final: 0.8738 (mt) REVERT: B 109 GLU cc_start: 0.8976 (pt0) cc_final: 0.7568 (tm-30) REVERT: B 110 LYS cc_start: 0.9260 (mtpp) cc_final: 0.8521 (mtpt) REVERT: B 112 ILE cc_start: 0.9008 (mm) cc_final: 0.8796 (pt) REVERT: B 121 THR cc_start: 0.7967 (m) cc_final: 0.7732 (m) REVERT: B 134 THR cc_start: 0.9150 (m) cc_final: 0.8792 (p) REVERT: B 139 LEU cc_start: 0.9435 (mt) cc_final: 0.9145 (mt) REVERT: B 147 LEU cc_start: 0.8659 (tp) cc_final: 0.8433 (tp) REVERT: B 150 LYS cc_start: 0.9050 (mttp) cc_final: 0.8455 (mmtm) REVERT: B 170 LYS cc_start: 0.9271 (ptpp) cc_final: 0.8630 (ptpt) REVERT: B 171 ILE cc_start: 0.9190 (mt) cc_final: 0.8736 (tp) REVERT: B 179 CYS cc_start: 0.8844 (m) cc_final: 0.8414 (t) REVERT: B 190 LYS cc_start: 0.8073 (mmpt) cc_final: 0.7498 (mtmt) REVERT: B 194 LEU cc_start: 0.7931 (mt) cc_final: 0.7387 (mt) REVERT: B 196 GLU cc_start: 0.7310 (mp0) cc_final: 0.6636 (mp0) REVERT: B 213 LYS cc_start: 0.8498 (mmtm) cc_final: 0.8025 (mmmm) REVERT: B 214 LEU cc_start: 0.8941 (mt) cc_final: 0.8618 (mt) REVERT: B 218 TYR cc_start: 0.8413 (t80) cc_final: 0.8067 (t80) REVERT: B 237 ILE cc_start: 0.7757 (mt) cc_final: 0.7421 (mm) REVERT: B 239 GLU cc_start: 0.8805 (tt0) cc_final: 0.8267 (tm-30) REVERT: B 240 CYS cc_start: 0.9099 (t) cc_final: 0.7250 (p) REVERT: B 244 MET cc_start: 0.7884 (ttp) cc_final: 0.7620 (mmp) REVERT: B 247 ARG cc_start: 0.8726 (ttm110) cc_final: 0.8306 (ttm110) REVERT: B 255 HIS cc_start: 0.9123 (t-90) cc_final: 0.8188 (t-90) REVERT: B 258 PHE cc_start: 0.8249 (m-80) cc_final: 0.7975 (m-80) REVERT: B 260 GLU cc_start: 0.8481 (mt-10) cc_final: 0.7790 (mm-30) REVERT: B 262 PHE cc_start: 0.8673 (t80) cc_final: 0.7831 (t80) REVERT: B 265 TYR cc_start: 0.8652 (m-10) cc_final: 0.7714 (m-80) REVERT: B 284 ASN cc_start: 0.8480 (t0) cc_final: 0.8231 (t0) REVERT: B 285 MET cc_start: 0.8947 (mtm) cc_final: 0.8490 (ptm) REVERT: B 287 MET cc_start: 0.8211 (ptp) cc_final: 0.7577 (mmm) REVERT: B 304 ASN cc_start: 0.8479 (m-40) cc_final: 0.8220 (m-40) REVERT: B 312 THR cc_start: 0.8939 (m) cc_final: 0.8699 (p) REVERT: B 313 ASN cc_start: 0.8995 (m110) cc_final: 0.8659 (m-40) REVERT: B 315 VAL cc_start: 0.9403 (t) cc_final: 0.9045 (p) REVERT: B 326 PHE cc_start: 0.8834 (t80) cc_final: 0.8620 (t80) REVERT: B 328 LYS cc_start: 0.9503 (tttt) cc_final: 0.8969 (mtmm) REVERT: B 331 LYS cc_start: 0.9375 (mttt) cc_final: 0.8807 (pttp) REVERT: B 346 HIS cc_start: 0.9042 (m-70) cc_final: 0.8486 (m-70) REVERT: B 348 GLU cc_start: 0.8889 (mt-10) cc_final: 0.7896 (mp0) REVERT: B 349 GLU cc_start: 0.8983 (tt0) cc_final: 0.7759 (mp0) REVERT: B 352 ARG cc_start: 0.8937 (ttm-80) cc_final: 0.8300 (ttm-80) REVERT: B 354 ILE cc_start: 0.9320 (tt) cc_final: 0.8922 (pt) REVERT: B 355 ARG cc_start: 0.9401 (mtt180) cc_final: 0.9074 (mtt90) REVERT: B 356 THR cc_start: 0.9186 (m) cc_final: 0.8827 (m) REVERT: B 359 LEU cc_start: 0.9422 (tp) cc_final: 0.8881 (pp) REVERT: B 361 LYS cc_start: 0.9480 (ptmt) cc_final: 0.8887 (pttp) REVERT: B 362 LEU cc_start: 0.8997 (mp) cc_final: 0.8549 (pp) REVERT: B 364 LYS cc_start: 0.9366 (pttm) cc_final: 0.9155 (ptpp) REVERT: B 370 HIS cc_start: 0.8139 (m90) cc_final: 0.7718 (m90) REVERT: B 371 ILE cc_start: 0.8482 (mt) cc_final: 0.8103 (mt) REVERT: B 384 ASP cc_start: 0.8509 (m-30) cc_final: 0.8282 (m-30) REVERT: B 386 GLU cc_start: 0.9078 (mt-10) cc_final: 0.8372 (mm-30) REVERT: B 391 GLN cc_start: 0.7581 (tp-100) cc_final: 0.7091 (tp-100) REVERT: B 395 ASP cc_start: 0.7999 (m-30) cc_final: 0.7322 (m-30) REVERT: B 436 GLN cc_start: 0.8182 (mt0) cc_final: 0.7797 (pp30) REVERT: C 68 MET cc_start: 0.7423 (mmm) cc_final: 0.6971 (tpt) REVERT: C 82 GLN cc_start: 0.8238 (mt0) cc_final: 0.7291 (mp10) REVERT: C 92 HIS cc_start: 0.8481 (m90) cc_final: 0.7031 (m-70) REVERT: C 95 TYR cc_start: 0.6650 (m-80) cc_final: 0.6418 (m-80) REVERT: C 104 CYS cc_start: 0.8546 (m) cc_final: 0.8110 (m) REVERT: C 125 LYS cc_start: 0.8252 (mmtm) cc_final: 0.7983 (mttt) REVERT: C 181 PHE cc_start: 0.5737 (t80) cc_final: 0.5409 (t80) REVERT: C 190 MET cc_start: 0.8143 (mtp) cc_final: 0.7586 (mtp) REVERT: C 191 ILE cc_start: 0.6647 (mt) cc_final: 0.6406 (mt) REVERT: C 202 LEU cc_start: 0.7221 (tp) cc_final: 0.6173 (tp) REVERT: C 227 TYR cc_start: 0.8088 (t80) cc_final: 0.7407 (t80) REVERT: C 260 TYR cc_start: 0.6653 (m-80) cc_final: 0.6451 (m-80) REVERT: C 282 HIS cc_start: 0.7272 (m-70) cc_final: 0.6908 (m170) REVERT: C 292 MET cc_start: 0.4110 (tpp) cc_final: 0.2686 (tpp) REVERT: C 304 LYS cc_start: 0.8065 (mtmm) cc_final: 0.7861 (mtmm) REVERT: C 336 LYS cc_start: 0.9010 (ptpt) cc_final: 0.8645 (mmtm) REVERT: C 337 TYR cc_start: 0.8849 (m-80) cc_final: 0.8285 (m-80) REVERT: C 339 LEU cc_start: 0.9366 (tt) cc_final: 0.8801 (mt) REVERT: C 341 MET cc_start: 0.8695 (ptp) cc_final: 0.8360 (ptp) REVERT: C 346 GLU cc_start: 0.7752 (mt-10) cc_final: 0.7418 (mt-10) REVERT: C 359 SER cc_start: 0.6382 (m) cc_final: 0.6037 (t) REVERT: C 368 ASN cc_start: 0.8308 (p0) cc_final: 0.7274 (p0) REVERT: C 375 ASN cc_start: 0.7580 (m110) cc_final: 0.7358 (t0) REVERT: C 378 GLN cc_start: 0.8799 (mt0) cc_final: 0.7975 (pp30) REVERT: C 380 MET cc_start: 0.7176 (ttp) cc_final: 0.6659 (mmt) REVERT: C 393 MET cc_start: 0.7718 (mtt) cc_final: 0.7383 (mtt) REVERT: D 66 LEU cc_start: 0.8783 (mt) cc_final: 0.8579 (mt) REVERT: D 69 PHE cc_start: 0.8778 (t80) cc_final: 0.8553 (t80) REVERT: D 75 ASN cc_start: 0.7984 (m110) cc_final: 0.7772 (m110) REVERT: D 93 GLN cc_start: 0.7755 (tp-100) cc_final: 0.7291 (tm-30) REVERT: D 99 PHE cc_start: 0.8659 (p90) cc_final: 0.7602 (p90) REVERT: D 121 ARG cc_start: 0.9092 (ttm-80) cc_final: 0.8413 (ttt-90) REVERT: D 127 LEU cc_start: 0.9498 (tp) cc_final: 0.9214 (tt) REVERT: D 139 TYR cc_start: 0.7372 (m-80) cc_final: 0.6582 (m-80) REVERT: D 140 ASN cc_start: 0.8990 (t0) cc_final: 0.8700 (t0) REVERT: D 144 LYS cc_start: 0.7912 (mttt) cc_final: 0.7204 (mmtt) REVERT: D 155 TYR cc_start: 0.8059 (m-80) cc_final: 0.7709 (m-80) REVERT: D 165 GLU cc_start: 0.8634 (mm-30) cc_final: 0.8396 (mm-30) REVERT: D 167 TYR cc_start: 0.7960 (m-10) cc_final: 0.7136 (m-10) REVERT: D 169 ASN cc_start: 0.7938 (m-40) cc_final: 0.7552 (m-40) REVERT: D 182 GLN cc_start: 0.9235 (mp10) cc_final: 0.8992 (mm110) REVERT: D 186 HIS cc_start: 0.8450 (m-70) cc_final: 0.8245 (m-70) REVERT: D 213 TYR cc_start: 0.8296 (m-10) cc_final: 0.8034 (m-80) REVERT: D 227 LYS cc_start: 0.8496 (tttt) cc_final: 0.7716 (tptm) REVERT: D 231 HIS cc_start: 0.8667 (m170) cc_final: 0.8250 (m170) REVERT: D 246 LEU cc_start: 0.9169 (mt) cc_final: 0.8882 (tp) REVERT: D 267 MET cc_start: 0.8312 (tpp) cc_final: 0.7725 (tpt) REVERT: D 284 MET cc_start: 0.8591 (mtt) cc_final: 0.8212 (mtt) REVERT: D 302 ARG cc_start: 0.7589 (mtm-85) cc_final: 0.7374 (mtm-85) REVERT: D 307 HIS cc_start: 0.7145 (t-90) cc_final: 0.6892 (t-90) REVERT: D 318 ASN cc_start: 0.8340 (p0) cc_final: 0.7370 (p0) REVERT: D 347 ARG cc_start: 0.6612 (mtm110) cc_final: 0.6123 (mtm110) REVERT: D 361 PHE cc_start: 0.6162 (m-80) cc_final: 0.5423 (m-80) REVERT: D 362 GLU cc_start: 0.7493 (mt-10) cc_final: 0.7242 (tm-30) REVERT: D 367 LEU cc_start: 0.8181 (tt) cc_final: 0.7781 (tt) REVERT: D 369 THR cc_start: 0.8325 (m) cc_final: 0.7668 (m) REVERT: D 373 GLN cc_start: 0.8658 (tm-30) cc_final: 0.8384 (pp30) REVERT: D 378 CYS cc_start: 0.9461 (m) cc_final: 0.9027 (m) REVERT: D 380 GLN cc_start: 0.8660 (mt0) cc_final: 0.8123 (mt0) REVERT: D 383 ASN cc_start: 0.9183 (m-40) cc_final: 0.8731 (m110) REVERT: D 384 LEU cc_start: 0.9288 (tt) cc_final: 0.8190 (tt) REVERT: D 387 LYS cc_start: 0.9051 (mttt) cc_final: 0.8352 (mtmt) REVERT: E 78 MET cc_start: 0.6883 (ptm) cc_final: 0.6349 (mmp) REVERT: E 81 MET cc_start: 0.8472 (mmp) cc_final: 0.7921 (mmm) REVERT: E 93 MET cc_start: 0.3303 (ptt) cc_final: 0.2395 (tmm) REVERT: E 117 MET cc_start: 0.8685 (tmm) cc_final: 0.8208 (tmm) REVERT: E 242 TRP cc_start: 0.7668 (t-100) cc_final: 0.7031 (t-100) REVERT: E 321 GLN cc_start: 0.8097 (tm-30) cc_final: 0.7743 (tm-30) REVERT: E 322 VAL cc_start: 0.8398 (t) cc_final: 0.7887 (p) REVERT: E 325 ASP cc_start: 0.8146 (t0) cc_final: 0.7308 (t0) REVERT: F 87 PHE cc_start: 0.9052 (p90) cc_final: 0.8627 (m-80) REVERT: F 106 TYR cc_start: 0.9012 (m-80) cc_final: 0.8030 (m-10) REVERT: F 112 PHE cc_start: 0.9090 (p90) cc_final: 0.8526 (p90) REVERT: F 232 HIS cc_start: 0.8319 (t-90) cc_final: 0.7893 (t70) REVERT: F 252 PHE cc_start: 0.7898 (t80) cc_final: 0.7407 (t80) REVERT: F 254 HIS cc_start: 0.8416 (m-70) cc_final: 0.8025 (m-70) REVERT: F 270 LEU cc_start: 0.8362 (mt) cc_final: 0.7734 (mt) REVERT: F 275 PHE cc_start: 0.7339 (t80) cc_final: 0.7133 (t80) REVERT: F 284 ASN cc_start: 0.7523 (m-40) cc_final: 0.7098 (t0) REVERT: F 289 MET cc_start: 0.8267 (ttt) cc_final: 0.7761 (mmm) REVERT: F 295 ILE cc_start: 0.7563 (mt) cc_final: 0.7285 (mt) REVERT: F 314 ASP cc_start: 0.6930 (t0) cc_final: 0.6595 (t0) REVERT: G 47 LEU cc_start: 0.9525 (tt) cc_final: 0.9238 (mm) REVERT: G 53 GLN cc_start: 0.9224 (mp10) cc_final: 0.8855 (mp10) REVERT: G 96 LEU cc_start: 0.8872 (tp) cc_final: 0.8232 (pp) REVERT: G 111 ILE cc_start: 0.8417 (mm) cc_final: 0.8174 (mm) REVERT: G 121 GLU cc_start: 0.8320 (tm-30) cc_final: 0.8050 (tm-30) REVERT: G 122 MET cc_start: 0.8202 (mmp) cc_final: 0.7982 (tpp) REVERT: G 130 ASP cc_start: 0.8976 (m-30) cc_final: 0.8651 (m-30) REVERT: G 131 LEU cc_start: 0.9408 (tt) cc_final: 0.9200 (tp) REVERT: G 138 THR cc_start: 0.8732 (p) cc_final: 0.8507 (p) REVERT: G 145 LEU cc_start: 0.7861 (mt) cc_final: 0.7517 (mt) REVERT: G 148 ARG cc_start: 0.8228 (ttt-90) cc_final: 0.7269 (ptm160) REVERT: G 149 ASN cc_start: 0.8354 (m-40) cc_final: 0.7319 (p0) REVERT: G 153 GLU cc_start: 0.6757 (mp0) cc_final: 0.6402 (mp0) REVERT: G 172 LYS cc_start: 0.8484 (tttt) cc_final: 0.8040 (tttt) REVERT: H 22 ASN cc_start: 0.8603 (m-40) cc_final: 0.8318 (m-40) REVERT: H 24 GLU cc_start: 0.9353 (tm-30) cc_final: 0.8804 (tm-30) REVERT: H 58 LYS cc_start: 0.9128 (mmtm) cc_final: 0.8919 (mmmm) REVERT: H 82 TRP cc_start: 0.7514 (t-100) cc_final: 0.7206 (t-100) REVERT: H 90 TYR cc_start: 0.8786 (m-80) cc_final: 0.8216 (m-80) REVERT: H 96 HIS cc_start: 0.8230 (m90) cc_final: 0.7522 (m90) REVERT: H 110 ARG cc_start: 0.8358 (ttp-110) cc_final: 0.8136 (ttp-110) REVERT: H 118 PHE cc_start: 0.8258 (t80) cc_final: 0.7942 (t80) REVERT: H 132 ASP cc_start: 0.8158 (m-30) cc_final: 0.7914 (t70) REVERT: H 133 PHE cc_start: 0.9265 (t80) cc_final: 0.8176 (t80) REVERT: H 137 VAL cc_start: 0.8238 (m) cc_final: 0.7966 (p) REVERT: H 163 LEU cc_start: 0.8612 (mp) cc_final: 0.8171 (mt) REVERT: I 103 GLN cc_start: 0.8132 (mp10) cc_final: 0.7851 (mp10) REVERT: I 105 TYR cc_start: 0.5632 (t80) cc_final: 0.5056 (t80) REVERT: I 106 GLU cc_start: 0.7541 (tp30) cc_final: 0.7203 (tp30) REVERT: I 118 GLN cc_start: 0.9398 (pt0) cc_final: 0.9168 (pp30) REVERT: I 122 GLU cc_start: 0.8719 (pt0) cc_final: 0.8294 (pp20) REVERT: I 127 LYS cc_start: 0.9253 (tptp) cc_final: 0.9007 (tptp) REVERT: I 155 MET cc_start: 0.8474 (tpp) cc_final: 0.8208 (tpp) REVERT: I 297 LYS cc_start: 0.8299 (tmtt) cc_final: 0.8024 (tptp) REVERT: I 317 ASP cc_start: 0.8032 (m-30) cc_final: 0.7630 (p0) REVERT: I 366 MET cc_start: 0.2679 (ttt) cc_final: 0.2085 (ttt) REVERT: I 434 MET cc_start: 0.1896 (mpp) cc_final: 0.1535 (mpp) REVERT: I 442 TYR cc_start: 0.7309 (t80) cc_final: 0.6985 (t80) REVERT: I 526 ARG cc_start: 0.6361 (mtp85) cc_final: 0.5298 (mtp85) REVERT: I 537 PHE cc_start: 0.8540 (t80) cc_final: 0.7720 (t80) REVERT: I 538 MET cc_start: 0.4988 (mmp) cc_final: 0.4505 (mpp) REVERT: I 575 LEU cc_start: 0.6828 (mp) cc_final: 0.6614 (mp) REVERT: I 581 CYS cc_start: 0.5025 (t) cc_final: 0.4749 (t) REVERT: L 28 LYS cc_start: 0.8926 (mmpt) cc_final: 0.8527 (mmmt) REVERT: L 59 ARG cc_start: 0.8839 (ptm160) cc_final: 0.8442 (ptm160) REVERT: L 69 HIS cc_start: 0.6283 (t70) cc_final: 0.5923 (t70) REVERT: L 97 LEU cc_start: 0.8636 (pp) cc_final: 0.8243 (pt) REVERT: L 118 MET cc_start: 0.8961 (tpt) cc_final: 0.8690 (tpt) REVERT: L 119 ILE cc_start: 0.8616 (tt) cc_final: 0.8401 (pt) REVERT: L 130 TYR cc_start: 0.7748 (t80) cc_final: 0.7407 (t80) REVERT: L 139 VAL cc_start: 0.8742 (m) cc_final: 0.8321 (p) REVERT: L 140 TYR cc_start: 0.8540 (t80) cc_final: 0.8322 (t80) REVERT: L 148 ARG cc_start: 0.9012 (ttp-170) cc_final: 0.8067 (tmm160) REVERT: L 158 ARG cc_start: 0.8906 (ppt170) cc_final: 0.8478 (ptm-80) REVERT: L 160 HIS cc_start: 0.8589 (t-90) cc_final: 0.7964 (t-90) REVERT: L 163 GLN cc_start: 0.8606 (pt0) cc_final: 0.8147 (pp30) REVERT: L 171 ARG cc_start: 0.9265 (mtm110) cc_final: 0.8674 (ptt180) REVERT: L 185 ASN cc_start: 0.8715 (m-40) cc_final: 0.8315 (m-40) REVERT: L 189 MET cc_start: 0.8687 (ttp) cc_final: 0.7941 (tmm) REVERT: L 217 PHE cc_start: 0.9024 (m-80) cc_final: 0.8213 (m-10) REVERT: L 242 ASN cc_start: 0.8762 (m-40) cc_final: 0.8408 (t0) REVERT: L 246 GLU cc_start: 0.9233 (tm-30) cc_final: 0.8663 (pp20) REVERT: L 247 ARG cc_start: 0.8980 (ttm170) cc_final: 0.8181 (mtt180) REVERT: L 250 HIS cc_start: 0.8527 (t-90) cc_final: 0.7883 (t-90) REVERT: L 279 MET cc_start: 0.7671 (ttp) cc_final: 0.6979 (ttp) REVERT: L 287 MET cc_start: 0.8992 (ptt) cc_final: 0.8351 (ppp) REVERT: L 301 LYS cc_start: 0.8853 (pttt) cc_final: 0.8486 (pttt) REVERT: L 302 LEU cc_start: 0.9524 (mt) cc_final: 0.8649 (mt) REVERT: L 305 ARG cc_start: 0.8468 (mtt90) cc_final: 0.7554 (mpp80) REVERT: L 323 GLU cc_start: 0.9078 (pt0) cc_final: 0.8794 (pp20) REVERT: L 351 ARG cc_start: 0.8614 (ttt180) cc_final: 0.8007 (mmp80) REVERT: L 358 GLU cc_start: 0.7111 (pp20) cc_final: 0.6578 (pp20) REVERT: L 364 ARG cc_start: 0.8637 (ttp80) cc_final: 0.8419 (tmm160) REVERT: L 389 SER cc_start: 0.9143 (p) cc_final: 0.8678 (p) REVERT: L 393 ASP cc_start: 0.8462 (t0) cc_final: 0.7445 (m-30) REVERT: L 397 LYS cc_start: 0.8617 (mmtt) cc_final: 0.8160 (mmmt) REVERT: L 414 LYS cc_start: 0.9284 (mmmt) cc_final: 0.8832 (mmtm) REVERT: L 433 LYS cc_start: 0.8710 (mmtt) cc_final: 0.8391 (mmtt) REVERT: L 435 HIS cc_start: 0.7793 (m90) cc_final: 0.7032 (m90) REVERT: L 448 ASP cc_start: 0.7162 (m-30) cc_final: 0.6824 (t0) REVERT: L 452 LYS cc_start: 0.8777 (mmtm) cc_final: 0.8381 (mmtt) REVERT: L 475 ARG cc_start: 0.9055 (ttt180) cc_final: 0.8421 (tpp80) REVERT: L 477 MET cc_start: 0.8753 (tmm) cc_final: 0.8063 (tmm) REVERT: L 522 CYS cc_start: 0.8227 (t) cc_final: 0.7141 (m) REVERT: L 534 ILE cc_start: 0.8000 (tt) cc_final: 0.7790 (tp) REVERT: L 552 HIS cc_start: 0.5623 (m-70) cc_final: 0.4904 (m-70) REVERT: L 554 MET cc_start: 0.7384 (tpp) cc_final: 0.7181 (tpp) REVERT: L 625 ARG cc_start: 0.7925 (mmp-170) cc_final: 0.7496 (mmp-170) REVERT: L 657 HIS cc_start: 0.7327 (p-80) cc_final: 0.6895 (p-80) REVERT: L 670 HIS cc_start: 0.8344 (m-70) cc_final: 0.7374 (m-70) REVERT: M 96 MET cc_start: 0.6492 (ptp) cc_final: 0.6230 (ptp) REVERT: M 110 PHE cc_start: 0.8400 (t80) cc_final: 0.8019 (t80) REVERT: M 149 LYS cc_start: 0.9204 (tttm) cc_final: 0.8668 (tptp) REVERT: M 177 LEU cc_start: 0.8934 (mm) cc_final: 0.8336 (tp) REVERT: M 361 PHE cc_start: 0.8506 (m-80) cc_final: 0.7743 (m-80) REVERT: M 420 GLN cc_start: 0.7475 (pp30) cc_final: 0.6806 (pp30) REVERT: M 442 TYR cc_start: 0.7005 (t80) cc_final: 0.6712 (t80) REVERT: M 452 MET cc_start: 0.2639 (ttm) cc_final: 0.1917 (tmm) REVERT: M 511 MET cc_start: 0.6601 (mmp) cc_final: 0.6198 (mmp) REVERT: R 39 VAL cc_start: 0.9435 (m) cc_final: 0.8992 (t) REVERT: R 48 HIS cc_start: 0.7525 (t-90) cc_final: 0.7024 (t-170) REVERT: R 50 MET cc_start: 0.7536 (ptt) cc_final: 0.6972 (ptt) REVERT: R 72 TRP cc_start: 0.7559 (t-100) cc_final: 0.6998 (t-100) REVERT: R 84 ILE cc_start: 0.8523 (tp) cc_final: 0.8300 (tp) REVERT: R 91 ARG cc_start: 0.7199 (mtt90) cc_final: 0.6608 (mtt90) REVERT: N 3 ILE cc_start: 0.6467 (pt) cc_final: 0.6242 (pt) outliers start: 9 outliers final: 4 residues processed: 1151 average time/residue: 0.2535 time to fit residues: 458.7369 Evaluate side-chains 986 residues out of total 4113 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 982 time to evaluate : 1.498 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 457 random chunks: chunk 58 optimal weight: 0.5980 chunk 313 optimal weight: 2.9990 chunk 412 optimal weight: 4.9990 chunk 312 optimal weight: 0.8980 chunk 186 optimal weight: 0.8980 chunk 96 optimal weight: 0.9980 chunk 117 optimal weight: 1.9990 chunk 382 optimal weight: 5.9990 chunk 61 optimal weight: 2.9990 chunk 52 optimal weight: 0.9990 chunk 65 optimal weight: 2.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 106 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 147 ASN A 207 HIS A 423 HIS A 501 HIS ** B 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 297 GLN B 435 ASN ** C 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 54 HIS C 136 ASN ** C 207 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 297 GLN D 28 GLN ** D 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 228 HIS ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 360 HIS ** F 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 253 ASN G 65 GLN ** G 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 23 GLN I 150 GLN I 185 ASN I 306 HIS ** I 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 112 HIS L 434 GLN ** L 481 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 606 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 420 GLN R 47 ASN R 76 ASN R 108 HIS N 40 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4748 r_free = 0.4748 target = 0.202921 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.4273 r_free = 0.4273 target = 0.162267 restraints weight = 87519.165| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.4338 r_free = 0.4338 target = 0.167890 restraints weight = 57930.277| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.4385 r_free = 0.4385 target = 0.171981 restraints weight = 41999.668| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.4420 r_free = 0.4420 target = 0.175031 restraints weight = 32457.318| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.4445 r_free = 0.4445 target = 0.177338 restraints weight = 26365.322| |-----------------------------------------------------------------------------| r_work (final): 0.4418 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6225 moved from start: 0.4161 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.091 38028 Z= 0.163 Angle : 0.679 9.804 51372 Z= 0.354 Chirality : 0.044 0.198 5749 Planarity : 0.005 0.127 6583 Dihedral : 4.694 29.211 5047 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 17.16 Ramachandran Plot: Outliers : 0.37 % Allowed : 6.46 % Favored : 93.17 % Rotamer: Outliers : 0.12 % Allowed : 3.34 % Favored : 96.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.46 (0.12), residues: 4597 helix: 0.73 (0.10), residues: 2671 sheet: -0.88 (0.24), residues: 409 loop : -1.98 (0.16), residues: 1517 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG M 401 TYR 0.051 0.002 TYR F 105 PHE 0.045 0.002 PHE L 428 TRP 0.037 0.002 TRP A 166 HIS 0.010 0.001 HIS A 201 Details of bonding type rmsd covalent geometry : bond 0.00335 (38016) covalent geometry : angle 0.67819 (51366) hydrogen bonds : bond 0.04633 ( 2146) hydrogen bonds : angle 4.90489 ( 6282) metal coordination : bond 0.01045 ( 12) metal coordination : angle 2.72746 ( 6) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1134 residues out of total 4113 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 1129 time to evaluate : 1.530 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: A 83 ASP cc_start: 0.6618 (t0) cc_final: 0.6039 (t0) REVERT: A 102 PHE cc_start: 0.7963 (t80) cc_final: 0.7186 (t80) REVERT: A 117 MET cc_start: 0.8969 (mtt) cc_final: 0.8216 (mtt) REVERT: A 131 TYR cc_start: 0.7138 (t80) cc_final: 0.6804 (t80) REVERT: A 137 LYS cc_start: 0.8717 (mmtm) cc_final: 0.8496 (mmmt) REVERT: A 166 TRP cc_start: 0.8829 (m-90) cc_final: 0.8575 (m100) REVERT: A 168 GLU cc_start: 0.8331 (mm-30) cc_final: 0.7970 (mm-30) REVERT: A 176 LEU cc_start: 0.9399 (mt) cc_final: 0.9169 (mt) REVERT: A 218 LEU cc_start: 0.8513 (tt) cc_final: 0.8210 (tp) REVERT: A 250 ASN cc_start: 0.7961 (t0) cc_final: 0.7733 (t0) REVERT: A 253 HIS cc_start: 0.7747 (m90) cc_final: 0.6951 (m90) REVERT: A 285 LEU cc_start: 0.8537 (mt) cc_final: 0.8330 (mt) REVERT: A 293 GLU cc_start: 0.8654 (mm-30) cc_final: 0.8037 (mm-30) REVERT: A 297 ARG cc_start: 0.8212 (mmt180) cc_final: 0.7934 (mmm160) REVERT: A 301 GLN cc_start: 0.8050 (tp-100) cc_final: 0.7691 (pm20) REVERT: A 332 CYS cc_start: 0.9245 (m) cc_final: 0.7802 (p) REVERT: A 340 GLN cc_start: 0.8784 (pp30) cc_final: 0.8464 (pp30) REVERT: A 341 GLU cc_start: 0.7660 (tt0) cc_final: 0.7432 (mt-10) REVERT: A 355 PHE cc_start: 0.8718 (m-80) cc_final: 0.8441 (m-80) REVERT: A 367 PHE cc_start: 0.8939 (m-10) cc_final: 0.8478 (m-80) REVERT: A 380 MET cc_start: 0.7523 (mmp) cc_final: 0.7248 (mmm) REVERT: A 394 LEU cc_start: 0.8186 (tp) cc_final: 0.7973 (tp) REVERT: A 399 ARG cc_start: 0.8287 (tpm170) cc_final: 0.7762 (tpm170) REVERT: A 412 GLN cc_start: 0.8295 (mt0) cc_final: 0.8029 (tt0) REVERT: A 414 PHE cc_start: 0.7816 (t80) cc_final: 0.7555 (t80) REVERT: A 422 MET cc_start: 0.8907 (mtt) cc_final: 0.8286 (mmp) REVERT: A 423 HIS cc_start: 0.8055 (m-70) cc_final: 0.7474 (m-70) REVERT: A 424 ARG cc_start: 0.9041 (mtt-85) cc_final: 0.7908 (mtp85) REVERT: A 436 LEU cc_start: 0.8567 (tp) cc_final: 0.8299 (tp) REVERT: A 437 GLU cc_start: 0.8781 (tt0) cc_final: 0.8109 (tm-30) REVERT: A 438 ASP cc_start: 0.8762 (m-30) cc_final: 0.7573 (m-30) REVERT: A 472 PHE cc_start: 0.8032 (m-80) cc_final: 0.6971 (m-10) REVERT: A 473 GLU cc_start: 0.7783 (tt0) cc_final: 0.7488 (pp20) REVERT: B 35 GLN cc_start: 0.9353 (mm-40) cc_final: 0.8784 (mm-40) REVERT: B 66 GLU cc_start: 0.8251 (pm20) cc_final: 0.7772 (pm20) REVERT: B 69 PHE cc_start: 0.8978 (t80) cc_final: 0.8766 (t80) REVERT: B 77 LYS cc_start: 0.8260 (mttt) cc_final: 0.7570 (mttp) REVERT: B 88 MET cc_start: 0.8604 (tmm) cc_final: 0.7888 (tmm) REVERT: B 90 ASN cc_start: 0.8841 (m110) cc_final: 0.7359 (m110) REVERT: B 93 LYS cc_start: 0.9370 (mttt) cc_final: 0.8816 (mttm) REVERT: B 96 LEU cc_start: 0.9063 (mt) cc_final: 0.8711 (mt) REVERT: B 109 GLU cc_start: 0.8957 (pt0) cc_final: 0.7908 (tm-30) REVERT: B 110 LYS cc_start: 0.9184 (mtpp) cc_final: 0.8660 (pttt) REVERT: B 146 ARG cc_start: 0.7428 (tpp80) cc_final: 0.7032 (tpp80) REVERT: B 150 LYS cc_start: 0.8987 (mttp) cc_final: 0.8416 (mmtm) REVERT: B 167 LYS cc_start: 0.8401 (mppt) cc_final: 0.8151 (mppt) REVERT: B 168 LEU cc_start: 0.8353 (tp) cc_final: 0.8062 (tp) REVERT: B 170 LYS cc_start: 0.9365 (ptpp) cc_final: 0.9089 (ptpt) REVERT: B 173 ARG cc_start: 0.9194 (mmp80) cc_final: 0.8979 (mmm160) REVERT: B 179 CYS cc_start: 0.8706 (m) cc_final: 0.8344 (t) REVERT: B 190 LYS cc_start: 0.7974 (mmpt) cc_final: 0.7336 (mtmt) REVERT: B 194 LEU cc_start: 0.7886 (mt) cc_final: 0.7318 (mt) REVERT: B 195 LEU cc_start: 0.7846 (mt) cc_final: 0.7447 (mt) REVERT: B 196 GLU cc_start: 0.7198 (mp0) cc_final: 0.6398 (mp0) REVERT: B 218 TYR cc_start: 0.8412 (t80) cc_final: 0.8011 (t80) REVERT: B 237 ILE cc_start: 0.8039 (mt) cc_final: 0.7651 (mm) REVERT: B 239 GLU cc_start: 0.8890 (tt0) cc_final: 0.8145 (pt0) REVERT: B 240 CYS cc_start: 0.9080 (t) cc_final: 0.7366 (p) REVERT: B 244 MET cc_start: 0.8009 (ttp) cc_final: 0.7586 (mmp) REVERT: B 247 ARG cc_start: 0.8582 (ttm110) cc_final: 0.7906 (ttm110) REVERT: B 258 PHE cc_start: 0.7922 (m-80) cc_final: 0.7607 (m-80) REVERT: B 260 GLU cc_start: 0.8308 (mt-10) cc_final: 0.7730 (mm-30) REVERT: B 262 PHE cc_start: 0.8318 (t80) cc_final: 0.7964 (t80) REVERT: B 265 TYR cc_start: 0.8258 (m-10) cc_final: 0.7715 (m-80) REVERT: B 278 LYS cc_start: 0.8958 (ptpp) cc_final: 0.8603 (pttp) REVERT: B 281 VAL cc_start: 0.8809 (m) cc_final: 0.8590 (m) REVERT: B 284 ASN cc_start: 0.8641 (t0) cc_final: 0.7912 (t0) REVERT: B 285 MET cc_start: 0.8735 (mtm) cc_final: 0.8194 (ptm) REVERT: B 304 ASN cc_start: 0.8425 (m-40) cc_final: 0.8153 (m-40) REVERT: B 311 MET cc_start: 0.9121 (mpp) cc_final: 0.8627 (mpp) REVERT: B 313 ASN cc_start: 0.8969 (m110) cc_final: 0.8599 (m110) REVERT: B 315 VAL cc_start: 0.9371 (t) cc_final: 0.9060 (p) REVERT: B 328 LYS cc_start: 0.9479 (tttt) cc_final: 0.8921 (pttm) REVERT: B 331 LYS cc_start: 0.9263 (mttt) cc_final: 0.8551 (pttp) REVERT: B 346 HIS cc_start: 0.8980 (m-70) cc_final: 0.8456 (m-70) REVERT: B 348 GLU cc_start: 0.8797 (mt-10) cc_final: 0.7863 (mp0) REVERT: B 349 GLU cc_start: 0.8865 (tt0) cc_final: 0.7786 (mp0) REVERT: B 352 ARG cc_start: 0.8766 (ttm-80) cc_final: 0.8282 (ttm-80) REVERT: B 353 ASN cc_start: 0.8877 (m110) cc_final: 0.8622 (m110) REVERT: B 354 ILE cc_start: 0.9210 (tt) cc_final: 0.8790 (pt) REVERT: B 355 ARG cc_start: 0.9186 (mtt180) cc_final: 0.8609 (ptp-170) REVERT: B 356 THR cc_start: 0.9171 (m) cc_final: 0.8874 (m) REVERT: B 357 GLN cc_start: 0.9021 (mt0) cc_final: 0.8645 (mm-40) REVERT: B 359 LEU cc_start: 0.9300 (tp) cc_final: 0.8765 (pp) REVERT: B 361 LYS cc_start: 0.9364 (ptmt) cc_final: 0.8762 (pttp) REVERT: B 362 LEU cc_start: 0.8921 (mp) cc_final: 0.8515 (pp) REVERT: B 370 HIS cc_start: 0.7933 (m90) cc_final: 0.7495 (m90) REVERT: B 371 ILE cc_start: 0.8952 (mt) cc_final: 0.8660 (mt) REVERT: B 384 ASP cc_start: 0.8719 (m-30) cc_final: 0.8470 (m-30) REVERT: B 386 GLU cc_start: 0.9076 (mt-10) cc_final: 0.8276 (mm-30) REVERT: B 391 GLN cc_start: 0.7409 (tp-100) cc_final: 0.6837 (tp-100) REVERT: B 395 ASP cc_start: 0.7511 (m-30) cc_final: 0.7037 (m-30) REVERT: B 407 GLN cc_start: 0.8567 (mp-120) cc_final: 0.8083 (mm-40) REVERT: C 68 MET cc_start: 0.7207 (mmm) cc_final: 0.6825 (tpt) REVERT: C 92 HIS cc_start: 0.8472 (m90) cc_final: 0.7001 (m-70) REVERT: C 104 CYS cc_start: 0.8432 (m) cc_final: 0.7990 (m) REVERT: C 121 ILE cc_start: 0.7048 (mm) cc_final: 0.6519 (mt) REVERT: C 125 LYS cc_start: 0.8083 (mmtm) cc_final: 0.7859 (mttt) REVERT: C 156 LYS cc_start: 0.7978 (tmtt) cc_final: 0.7469 (ttpp) REVERT: C 190 MET cc_start: 0.8096 (mtp) cc_final: 0.7765 (mtp) REVERT: C 191 ILE cc_start: 0.6539 (mt) cc_final: 0.6304 (mt) REVERT: C 202 LEU cc_start: 0.7187 (tp) cc_final: 0.6238 (tp) REVERT: C 225 LYS cc_start: 0.7145 (mttt) cc_final: 0.6840 (mttm) REVERT: C 227 TYR cc_start: 0.8066 (t80) cc_final: 0.7204 (t80) REVERT: C 239 GLN cc_start: 0.7397 (tp40) cc_final: 0.7033 (tt0) REVERT: C 286 PHE cc_start: 0.8603 (m-80) cc_final: 0.8187 (m-80) REVERT: C 336 LYS cc_start: 0.8909 (ptpt) cc_final: 0.8573 (ptpp) REVERT: C 337 TYR cc_start: 0.8567 (m-80) cc_final: 0.7739 (m-80) REVERT: C 339 LEU cc_start: 0.9321 (tt) cc_final: 0.9010 (mt) REVERT: C 341 MET cc_start: 0.8584 (ptp) cc_final: 0.8231 (ptp) REVERT: C 346 GLU cc_start: 0.7564 (mt-10) cc_final: 0.7011 (mt-10) REVERT: C 359 SER cc_start: 0.6325 (m) cc_final: 0.6004 (t) REVERT: C 368 ASN cc_start: 0.8177 (p0) cc_final: 0.7272 (p0) REVERT: C 372 MET cc_start: 0.7683 (mmm) cc_final: 0.7459 (mmm) REVERT: C 375 ASN cc_start: 0.7789 (m110) cc_final: 0.7374 (t0) REVERT: C 378 GLN cc_start: 0.8550 (mt0) cc_final: 0.7900 (pp30) REVERT: C 380 MET cc_start: 0.6711 (ttp) cc_final: 0.6468 (tpp) REVERT: C 408 MET cc_start: 0.7917 (mtt) cc_final: 0.7602 (mtp) REVERT: D 65 LEU cc_start: 0.9127 (mt) cc_final: 0.8680 (tp) REVERT: D 68 ASP cc_start: 0.8960 (m-30) cc_final: 0.8541 (m-30) REVERT: D 72 HIS cc_start: 0.8589 (m170) cc_final: 0.7889 (t-170) REVERT: D 75 ASN cc_start: 0.7971 (m110) cc_final: 0.7408 (m110) REVERT: D 93 GLN cc_start: 0.7736 (tp-100) cc_final: 0.7279 (tm-30) REVERT: D 99 PHE cc_start: 0.8476 (p90) cc_final: 0.8093 (p90) REVERT: D 127 LEU cc_start: 0.9500 (tp) cc_final: 0.9203 (tp) REVERT: D 139 TYR cc_start: 0.7383 (m-80) cc_final: 0.6419 (m-80) REVERT: D 144 LYS cc_start: 0.7944 (mttt) cc_final: 0.6089 (mmtt) REVERT: D 147 THR cc_start: 0.8961 (m) cc_final: 0.8677 (m) REVERT: D 148 TYR cc_start: 0.8276 (m-10) cc_final: 0.7546 (m-10) REVERT: D 155 TYR cc_start: 0.8612 (m-80) cc_final: 0.8000 (m-80) REVERT: D 165 GLU cc_start: 0.8699 (mm-30) cc_final: 0.8446 (mm-30) REVERT: D 167 TYR cc_start: 0.7883 (m-10) cc_final: 0.7015 (m-80) REVERT: D 169 ASN cc_start: 0.7785 (m-40) cc_final: 0.7367 (m-40) REVERT: D 170 ARG cc_start: 0.8240 (mmp80) cc_final: 0.8027 (mmt180) REVERT: D 182 GLN cc_start: 0.9219 (mp10) cc_final: 0.8880 (mp10) REVERT: D 186 HIS cc_start: 0.8317 (m-70) cc_final: 0.8065 (m90) REVERT: D 227 LYS cc_start: 0.8539 (tttt) cc_final: 0.7738 (tptm) REVERT: D 265 GLU cc_start: 0.8456 (pp20) cc_final: 0.8096 (pp20) REVERT: D 267 MET cc_start: 0.8292 (tpp) cc_final: 0.7462 (tpt) REVERT: D 284 MET cc_start: 0.8631 (mtt) cc_final: 0.8236 (mtt) REVERT: D 300 LEU cc_start: 0.7213 (tp) cc_final: 0.7005 (tt) REVERT: D 302 ARG cc_start: 0.7851 (mtm-85) cc_final: 0.7363 (mtm-85) REVERT: D 306 GLU cc_start: 0.8310 (mp0) cc_final: 0.8049 (mm-30) REVERT: D 307 HIS cc_start: 0.7079 (t-90) cc_final: 0.6416 (t-90) REVERT: D 314 LYS cc_start: 0.8442 (mppt) cc_final: 0.8205 (mptt) REVERT: D 318 ASN cc_start: 0.8569 (p0) cc_final: 0.8198 (p0) REVERT: D 347 ARG cc_start: 0.7008 (mtm110) cc_final: 0.5988 (mtm110) REVERT: D 367 LEU cc_start: 0.8148 (tt) cc_final: 0.7736 (tt) REVERT: D 372 LYS cc_start: 0.9193 (mttt) cc_final: 0.8672 (mmmm) REVERT: D 378 CYS cc_start: 0.9196 (m) cc_final: 0.8137 (p) REVERT: D 380 GLN cc_start: 0.8506 (mt0) cc_final: 0.7964 (mt0) REVERT: D 383 ASN cc_start: 0.9117 (m-40) cc_final: 0.8601 (m110) REVERT: D 384 LEU cc_start: 0.9224 (tt) cc_final: 0.8058 (tt) REVERT: D 387 LYS cc_start: 0.8958 (mttt) cc_final: 0.8240 (mtmt) REVERT: E 81 MET cc_start: 0.8603 (mmp) cc_final: 0.8283 (mmm) REVERT: E 117 MET cc_start: 0.8365 (tmm) cc_final: 0.7821 (tmm) REVERT: E 299 LYS cc_start: 0.6372 (mttt) cc_final: 0.5955 (tttt) REVERT: E 302 LYS cc_start: 0.8511 (mttm) cc_final: 0.8193 (mttt) REVERT: F 87 PHE cc_start: 0.8785 (p90) cc_final: 0.8335 (m-80) REVERT: F 100 ILE cc_start: 0.7355 (mp) cc_final: 0.7067 (mp) REVERT: F 106 TYR cc_start: 0.8932 (m-80) cc_final: 0.8379 (m-10) REVERT: F 234 ARG cc_start: 0.8711 (mmt-90) cc_final: 0.8497 (mmt90) REVERT: F 254 HIS cc_start: 0.8361 (m-70) cc_final: 0.7823 (m-70) REVERT: F 258 ARG cc_start: 0.5946 (ttp80) cc_final: 0.5673 (ttp80) REVERT: F 275 PHE cc_start: 0.7708 (t80) cc_final: 0.7213 (t80) REVERT: F 284 ASN cc_start: 0.7554 (m-40) cc_final: 0.7188 (t0) REVERT: F 289 MET cc_start: 0.8166 (ttt) cc_final: 0.7667 (mmm) REVERT: F 295 ILE cc_start: 0.7673 (mt) cc_final: 0.7423 (mt) REVERT: F 309 PHE cc_start: 0.8347 (t80) cc_final: 0.7958 (t80) REVERT: F 314 ASP cc_start: 0.6894 (t0) cc_final: 0.6515 (t0) REVERT: G 14 GLN cc_start: 0.8912 (tm-30) cc_final: 0.8496 (pt0) REVERT: G 47 LEU cc_start: 0.9466 (tt) cc_final: 0.9232 (mm) REVERT: G 66 LEU cc_start: 0.8659 (tp) cc_final: 0.8191 (tp) REVERT: G 96 LEU cc_start: 0.8684 (tp) cc_final: 0.8424 (pp) REVERT: G 111 ILE cc_start: 0.8699 (mm) cc_final: 0.8483 (mm) REVERT: G 121 GLU cc_start: 0.8518 (tm-30) cc_final: 0.8096 (tm-30) REVERT: G 130 ASP cc_start: 0.8930 (m-30) cc_final: 0.8563 (m-30) REVERT: G 145 LEU cc_start: 0.7711 (mt) cc_final: 0.7341 (mt) REVERT: G 148 ARG cc_start: 0.8259 (ttt-90) cc_final: 0.7433 (ttm-80) REVERT: G 149 ASN cc_start: 0.8405 (m-40) cc_final: 0.7497 (p0) REVERT: G 152 LEU cc_start: 0.8257 (tp) cc_final: 0.7600 (mt) REVERT: G 153 GLU cc_start: 0.6619 (mp0) cc_final: 0.6130 (mp0) REVERT: G 169 ASN cc_start: 0.8752 (m110) cc_final: 0.8511 (m110) REVERT: G 172 LYS cc_start: 0.8415 (tttt) cc_final: 0.7892 (tttt) REVERT: G 199 LYS cc_start: 0.7024 (tttt) cc_final: 0.6800 (tttt) REVERT: G 200 GLU cc_start: 0.7520 (mt-10) cc_final: 0.7176 (mt-10) REVERT: H 22 ASN cc_start: 0.8622 (m-40) cc_final: 0.8240 (m-40) REVERT: H 24 GLU cc_start: 0.9288 (tm-30) cc_final: 0.8806 (tm-30) REVERT: H 50 MET cc_start: 0.4728 (mmp) cc_final: 0.4020 (tpp) REVERT: H 58 LYS cc_start: 0.9090 (mmtm) cc_final: 0.8873 (mmmm) REVERT: H 82 TRP cc_start: 0.7614 (t-100) cc_final: 0.7089 (t-100) REVERT: H 90 TYR cc_start: 0.8896 (m-80) cc_final: 0.8272 (m-80) REVERT: H 118 PHE cc_start: 0.8632 (t80) cc_final: 0.8296 (t80) REVERT: H 133 PHE cc_start: 0.9207 (t80) cc_final: 0.8295 (t80) REVERT: H 137 VAL cc_start: 0.8029 (m) cc_final: 0.7764 (p) REVERT: H 163 LEU cc_start: 0.8544 (mp) cc_final: 0.8109 (mp) REVERT: I 74 LEU cc_start: 0.7662 (tp) cc_final: 0.7436 (pp) REVERT: I 122 GLU cc_start: 0.8706 (pt0) cc_final: 0.8335 (pp20) REVERT: I 127 LYS cc_start: 0.9204 (tptp) cc_final: 0.8963 (tptp) REVERT: I 149 LYS cc_start: 0.8236 (tttt) cc_final: 0.7850 (tptm) REVERT: I 155 MET cc_start: 0.8507 (tpp) cc_final: 0.8234 (tpp) REVERT: I 264 THR cc_start: 0.5780 (t) cc_final: 0.5496 (t) REVERT: I 297 LYS cc_start: 0.8147 (tmtt) cc_final: 0.7879 (tptp) REVERT: I 317 ASP cc_start: 0.7976 (m-30) cc_final: 0.7702 (p0) REVERT: I 430 CYS cc_start: 0.6724 (t) cc_final: 0.6395 (t) REVERT: I 442 TYR cc_start: 0.6873 (t80) cc_final: 0.6486 (t80) REVERT: I 511 MET cc_start: 0.5767 (tpt) cc_final: 0.5160 (tpt) REVERT: I 526 ARG cc_start: 0.6273 (mtp85) cc_final: 0.5885 (mtp85) REVERT: I 537 PHE cc_start: 0.8541 (t80) cc_final: 0.7833 (t80) REVERT: L 28 LYS cc_start: 0.8954 (mmpt) cc_final: 0.8591 (mmmt) REVERT: L 69 HIS cc_start: 0.6668 (t70) cc_final: 0.6391 (t70) REVERT: L 97 LEU cc_start: 0.8449 (pp) cc_final: 0.8028 (pt) REVERT: L 118 MET cc_start: 0.9031 (tpt) cc_final: 0.8671 (tpt) REVERT: L 122 ILE cc_start: 0.8875 (pt) cc_final: 0.8444 (pt) REVERT: L 130 TYR cc_start: 0.7838 (t80) cc_final: 0.7430 (t80) REVERT: L 146 ILE cc_start: 0.8861 (mm) cc_final: 0.8605 (pt) REVERT: L 148 ARG cc_start: 0.8936 (ttp-170) cc_final: 0.8136 (tmm160) REVERT: L 158 ARG cc_start: 0.8991 (ppt170) cc_final: 0.8499 (ttp80) REVERT: L 160 HIS cc_start: 0.8877 (t-90) cc_final: 0.8209 (t70) REVERT: L 163 GLN cc_start: 0.8674 (pt0) cc_final: 0.8270 (pp30) REVERT: L 171 ARG cc_start: 0.9035 (mtm110) cc_final: 0.8553 (ptt180) REVERT: L 189 MET cc_start: 0.9051 (ttp) cc_final: 0.8271 (mmp) REVERT: L 191 MET cc_start: 0.9201 (mtm) cc_final: 0.8743 (ptp) REVERT: L 217 PHE cc_start: 0.9054 (m-80) cc_final: 0.8503 (m-80) REVERT: L 242 ASN cc_start: 0.8743 (m-40) cc_final: 0.8442 (t0) REVERT: L 246 GLU cc_start: 0.9174 (tm-30) cc_final: 0.8640 (pp20) REVERT: L 247 ARG cc_start: 0.8854 (ttm170) cc_final: 0.8180 (ttm170) REVERT: L 250 HIS cc_start: 0.8550 (t-90) cc_final: 0.7969 (t-170) REVERT: L 279 MET cc_start: 0.7752 (ttp) cc_final: 0.7016 (ttp) REVERT: L 288 LEU cc_start: 0.8691 (tp) cc_final: 0.8440 (tp) REVERT: L 294 GLU cc_start: 0.9021 (mp0) cc_final: 0.8820 (pm20) REVERT: L 301 LYS cc_start: 0.8754 (pttt) cc_final: 0.8327 (ptpt) REVERT: L 302 LEU cc_start: 0.9547 (mt) cc_final: 0.8688 (mt) REVERT: L 305 ARG cc_start: 0.8450 (mtt90) cc_final: 0.7517 (mpp80) REVERT: L 317 MET cc_start: 0.9026 (mmp) cc_final: 0.8329 (mmp) REVERT: L 323 GLU cc_start: 0.8968 (pt0) cc_final: 0.8702 (pp20) REVERT: L 351 ARG cc_start: 0.8623 (ttt180) cc_final: 0.8135 (mmt180) REVERT: L 364 ARG cc_start: 0.8509 (ttp80) cc_final: 0.7839 (ttp80) REVERT: L 389 SER cc_start: 0.8989 (p) cc_final: 0.8492 (p) REVERT: L 393 ASP cc_start: 0.8353 (t0) cc_final: 0.7373 (m-30) REVERT: L 396 LEU cc_start: 0.8864 (mt) cc_final: 0.8272 (mt) REVERT: L 397 LYS cc_start: 0.8423 (tptt) cc_final: 0.7886 (mmmt) REVERT: L 414 LYS cc_start: 0.9263 (mmmt) cc_final: 0.8790 (mmtm) REVERT: L 434 GLN cc_start: 0.7689 (OUTLIER) cc_final: 0.6995 (tm-30) REVERT: L 435 HIS cc_start: 0.7818 (m90) cc_final: 0.6199 (m90) REVERT: L 451 GLU cc_start: 0.9003 (pt0) cc_final: 0.8577 (pp20) REVERT: L 452 LYS cc_start: 0.9100 (mmtm) cc_final: 0.8739 (mtmt) REVERT: L 457 LYS cc_start: 0.9191 (pttp) cc_final: 0.8910 (mmtm) REVERT: L 471 GLU cc_start: 0.8968 (pt0) cc_final: 0.8609 (pp20) REVERT: L 475 ARG cc_start: 0.8783 (ttt180) cc_final: 0.7783 (tpp80) REVERT: L 477 MET cc_start: 0.8776 (tmm) cc_final: 0.8049 (tmm) REVERT: L 484 MET cc_start: 0.8635 (tpt) cc_final: 0.8431 (mtp) REVERT: L 509 THR cc_start: 0.7344 (p) cc_final: 0.7082 (t) REVERT: L 522 CYS cc_start: 0.8217 (t) cc_final: 0.7143 (m) REVERT: L 534 ILE cc_start: 0.8011 (tt) cc_final: 0.7757 (tp) REVERT: L 535 PHE cc_start: 0.8324 (t80) cc_final: 0.8035 (t80) REVERT: L 552 HIS cc_start: 0.5386 (m-70) cc_final: 0.5003 (m90) REVERT: L 603 MET cc_start: 0.7939 (ptm) cc_final: 0.7589 (ptm) REVERT: L 625 ARG cc_start: 0.8009 (mmp-170) cc_final: 0.7456 (mmp-170) REVERT: L 657 HIS cc_start: 0.7262 (p-80) cc_final: 0.6908 (p90) REVERT: L 670 HIS cc_start: 0.8267 (m-70) cc_final: 0.7399 (m-70) REVERT: M 20 GLN cc_start: 0.7453 (tp-100) cc_final: 0.7224 (tp-100) REVERT: M 74 LEU cc_start: 0.9154 (tp) cc_final: 0.8909 (tp) REVERT: M 77 VAL cc_start: 0.6072 (p) cc_final: 0.5826 (p) REVERT: M 96 MET cc_start: 0.6527 (ptp) cc_final: 0.6279 (ptp) REVERT: M 110 PHE cc_start: 0.8449 (t80) cc_final: 0.8114 (t80) REVERT: M 124 LEU cc_start: 0.8684 (mm) cc_final: 0.8406 (mt) REVERT: M 149 LYS cc_start: 0.9172 (tttm) cc_final: 0.8593 (tptp) REVERT: M 155 MET cc_start: 0.2658 (ppp) cc_final: 0.2370 (ppp) REVERT: M 177 LEU cc_start: 0.8814 (mm) cc_final: 0.8123 (tt) REVERT: M 351 TYR cc_start: 0.8628 (m-80) cc_final: 0.8218 (m-80) REVERT: M 361 PHE cc_start: 0.8426 (m-80) cc_final: 0.7703 (m-80) REVERT: M 375 LEU cc_start: 0.8195 (mt) cc_final: 0.7847 (mt) REVERT: M 420 GLN cc_start: 0.7360 (OUTLIER) cc_final: 0.6590 (pm20) REVERT: M 434 MET cc_start: -0.2010 (tpt) cc_final: -0.6209 (mtt) REVERT: M 442 TYR cc_start: 0.6698 (t80) cc_final: 0.6163 (t80) REVERT: M 511 MET cc_start: 0.6778 (mmp) cc_final: 0.6448 (mmp) REVERT: R 37 ILE cc_start: 0.7868 (mp) cc_final: 0.7625 (mp) REVERT: R 39 VAL cc_start: 0.9408 (m) cc_final: 0.9068 (t) REVERT: R 48 HIS cc_start: 0.7533 (t-90) cc_final: 0.7021 (t70) REVERT: R 50 MET cc_start: 0.7277 (ptt) cc_final: 0.6794 (ptt) REVERT: R 91 ARG cc_start: 0.7154 (mtt90) cc_final: 0.6559 (mtt90) outliers start: 5 outliers final: 2 residues processed: 1131 average time/residue: 0.2701 time to fit residues: 478.6150 Evaluate side-chains 1000 residues out of total 4113 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 996 time to evaluate : 1.467 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 457 random chunks: chunk 226 optimal weight: 9.9990 chunk 314 optimal weight: 0.8980 chunk 376 optimal weight: 0.2980 chunk 116 optimal weight: 0.9980 chunk 50 optimal weight: 0.2980 chunk 261 optimal weight: 0.3980 chunk 451 optimal weight: 0.0010 chunk 53 optimal weight: 0.8980 chunk 309 optimal weight: 0.9990 chunk 29 optimal weight: 0.9980 chunk 206 optimal weight: 4.9990 overall best weight: 0.3786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 106 HIS ** A 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 201 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 207 HIS A 501 HIS B 84 ASN ** B 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 435 ASN ** C 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 54 HIS C 207 GLN ** D 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 231 HIS D 277 GLN D 354 GLN ** F 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 114 GLN F 232 HIS G 65 GLN ** G 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 23 GLN H 96 HIS I 150 GLN I 306 HIS I 316 ASN I 358 ASN L 67 HIS L 69 HIS L 87 ASN ** L 434 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 481 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 606 ASN ** M 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 171 GLN ** M 456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 76 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4778 r_free = 0.4778 target = 0.200228 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 70)----------------| | r_work = 0.4371 r_free = 0.4371 target = 0.164390 restraints weight = 99948.632| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 57)----------------| | r_work = 0.4431 r_free = 0.4431 target = 0.169390 restraints weight = 64021.004| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 66)----------------| | r_work = 0.4471 r_free = 0.4471 target = 0.172984 restraints weight = 44805.833| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 49)----------------| | r_work = 0.4500 r_free = 0.4500 target = 0.175482 restraints weight = 33595.607| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 63)----------------| | r_work = 0.4520 r_free = 0.4520 target = 0.177326 restraints weight = 26677.047| |-----------------------------------------------------------------------------| r_work (final): 0.4463 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6308 moved from start: 0.4529 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.092 38028 Z= 0.144 Angle : 0.672 9.291 51372 Z= 0.346 Chirality : 0.044 0.215 5749 Planarity : 0.005 0.123 6583 Dihedral : 4.630 27.571 5047 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 15.98 Ramachandran Plot: Outliers : 0.37 % Allowed : 6.57 % Favored : 93.06 % Rotamer: Outliers : 0.07 % Allowed : 2.75 % Favored : 97.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.36 (0.12), residues: 4597 helix: 0.82 (0.10), residues: 2666 sheet: -0.79 (0.24), residues: 413 loop : -1.96 (0.16), residues: 1518 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG M 7 TYR 0.033 0.002 TYR F 105 PHE 0.034 0.002 PHE L 428 TRP 0.020 0.001 TRP A 166 HIS 0.009 0.001 HIS L 553 Details of bonding type rmsd covalent geometry : bond 0.00308 (38016) covalent geometry : angle 0.67146 (51366) hydrogen bonds : bond 0.04224 ( 2146) hydrogen bonds : angle 4.75367 ( 6282) metal coordination : bond 0.00519 ( 12) metal coordination : angle 1.88601 ( 6) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1102 residues out of total 4113 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1099 time to evaluate : 1.434 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 83 ASP cc_start: 0.6331 (t0) cc_final: 0.5910 (t0) REVERT: A 102 PHE cc_start: 0.7351 (t80) cc_final: 0.6744 (t80) REVERT: A 117 MET cc_start: 0.8981 (mtt) cc_final: 0.8193 (mtt) REVERT: A 132 GLU cc_start: 0.9266 (mt-10) cc_final: 0.8768 (mm-30) REVERT: A 136 ARG cc_start: 0.9194 (ptt180) cc_final: 0.8123 (ttp80) REVERT: A 166 TRP cc_start: 0.8736 (m-90) cc_final: 0.8472 (m100) REVERT: A 168 GLU cc_start: 0.8246 (mm-30) cc_final: 0.7780 (mm-30) REVERT: A 250 ASN cc_start: 0.7579 (t0) cc_final: 0.7172 (t0) REVERT: A 253 HIS cc_start: 0.7556 (m90) cc_final: 0.6627 (m90) REVERT: A 281 ILE cc_start: 0.8457 (mt) cc_final: 0.8197 (mt) REVERT: A 282 LEU cc_start: 0.8376 (mt) cc_final: 0.8102 (mm) REVERT: A 285 LEU cc_start: 0.8495 (mt) cc_final: 0.8282 (mt) REVERT: A 293 GLU cc_start: 0.8577 (mm-30) cc_final: 0.7912 (mm-30) REVERT: A 301 GLN cc_start: 0.7780 (tp-100) cc_final: 0.7495 (pm20) REVERT: A 304 LYS cc_start: 0.8884 (pptt) cc_final: 0.8626 (pptt) REVERT: A 332 CYS cc_start: 0.9138 (m) cc_final: 0.7609 (p) REVERT: A 340 GLN cc_start: 0.8652 (pp30) cc_final: 0.8204 (pp30) REVERT: A 341 GLU cc_start: 0.7882 (tt0) cc_final: 0.7448 (mt-10) REVERT: A 355 PHE cc_start: 0.8592 (m-80) cc_final: 0.8305 (m-80) REVERT: A 367 PHE cc_start: 0.8833 (m-10) cc_final: 0.8206 (m-80) REVERT: A 369 PHE cc_start: 0.9043 (t80) cc_final: 0.8710 (t80) REVERT: A 371 GLU cc_start: 0.7670 (mt-10) cc_final: 0.7439 (mt-10) REVERT: A 380 MET cc_start: 0.7460 (mmp) cc_final: 0.7095 (mmm) REVERT: A 389 LEU cc_start: 0.7733 (mt) cc_final: 0.6897 (mt) REVERT: A 412 GLN cc_start: 0.8246 (mt0) cc_final: 0.7776 (mt0) REVERT: A 414 PHE cc_start: 0.7765 (t80) cc_final: 0.7424 (t80) REVERT: A 422 MET cc_start: 0.8813 (mtt) cc_final: 0.8416 (mmp) REVERT: A 423 HIS cc_start: 0.8044 (m-70) cc_final: 0.7679 (m-70) REVERT: A 424 ARG cc_start: 0.9089 (mtt-85) cc_final: 0.7906 (mtp85) REVERT: A 436 LEU cc_start: 0.8120 (tp) cc_final: 0.7776 (tp) REVERT: A 437 GLU cc_start: 0.8729 (tt0) cc_final: 0.8041 (tm-30) REVERT: A 438 ASP cc_start: 0.8559 (m-30) cc_final: 0.7172 (m-30) REVERT: A 472 PHE cc_start: 0.8006 (m-80) cc_final: 0.6931 (m-10) REVERT: A 473 GLU cc_start: 0.7730 (tt0) cc_final: 0.7461 (pp20) REVERT: A 478 MET cc_start: 0.7809 (mmp) cc_final: 0.7322 (mmm) REVERT: A 498 ASN cc_start: 0.4835 (m-40) cc_final: 0.4582 (m-40) REVERT: B 66 GLU cc_start: 0.8313 (pm20) cc_final: 0.7747 (pm20) REVERT: B 69 PHE cc_start: 0.9026 (t80) cc_final: 0.8783 (t80) REVERT: B 72 LEU cc_start: 0.9054 (mt) cc_final: 0.8789 (mt) REVERT: B 75 MET cc_start: 0.9085 (ptp) cc_final: 0.8823 (ptp) REVERT: B 77 LYS cc_start: 0.8360 (mttt) cc_final: 0.7633 (mttm) REVERT: B 88 MET cc_start: 0.8266 (tmm) cc_final: 0.7694 (tmm) REVERT: B 89 MET cc_start: 0.8976 (tpt) cc_final: 0.8658 (tpt) REVERT: B 90 ASN cc_start: 0.8745 (m110) cc_final: 0.8105 (m110) REVERT: B 92 TYR cc_start: 0.9027 (t80) cc_final: 0.8671 (t80) REVERT: B 93 LYS cc_start: 0.9157 (mttt) cc_final: 0.8829 (mmtt) REVERT: B 94 GLN cc_start: 0.9030 (tt0) cc_final: 0.8760 (mm-40) REVERT: B 109 GLU cc_start: 0.8646 (pt0) cc_final: 0.7629 (tm-30) REVERT: B 110 LYS cc_start: 0.9150 (mtpp) cc_final: 0.8706 (pttt) REVERT: B 150 LYS cc_start: 0.9025 (mttp) cc_final: 0.8363 (mmtm) REVERT: B 167 LYS cc_start: 0.8025 (mppt) cc_final: 0.7696 (mtmm) REVERT: B 179 CYS cc_start: 0.8610 (m) cc_final: 0.8236 (t) REVERT: B 195 LEU cc_start: 0.7148 (mt) cc_final: 0.6940 (mm) REVERT: B 237 ILE cc_start: 0.7958 (mt) cc_final: 0.7518 (mm) REVERT: B 239 GLU cc_start: 0.8590 (tt0) cc_final: 0.7804 (tm-30) REVERT: B 240 CYS cc_start: 0.8977 (t) cc_final: 0.7947 (p) REVERT: B 244 MET cc_start: 0.8066 (ttp) cc_final: 0.7789 (mmm) REVERT: B 247 ARG cc_start: 0.8586 (ttm110) cc_final: 0.7991 (ttm110) REVERT: B 258 PHE cc_start: 0.7901 (m-80) cc_final: 0.7494 (m-80) REVERT: B 260 GLU cc_start: 0.8399 (mt-10) cc_final: 0.7698 (mm-30) REVERT: B 265 TYR cc_start: 0.8115 (m-10) cc_final: 0.7374 (m-80) REVERT: B 278 LYS cc_start: 0.8840 (ptpp) cc_final: 0.8467 (pttm) REVERT: B 281 VAL cc_start: 0.8776 (m) cc_final: 0.8501 (m) REVERT: B 284 ASN cc_start: 0.8618 (t0) cc_final: 0.7824 (t0) REVERT: B 285 MET cc_start: 0.8536 (mtm) cc_final: 0.8255 (ptp) REVERT: B 304 ASN cc_start: 0.8369 (m-40) cc_final: 0.8074 (m-40) REVERT: B 311 MET cc_start: 0.8973 (mpp) cc_final: 0.8646 (mpp) REVERT: B 313 ASN cc_start: 0.8944 (m110) cc_final: 0.8651 (m-40) REVERT: B 315 VAL cc_start: 0.9391 (t) cc_final: 0.9172 (p) REVERT: B 328 LYS cc_start: 0.9465 (tttt) cc_final: 0.8864 (pttm) REVERT: B 331 LYS cc_start: 0.9218 (mttt) cc_final: 0.8484 (pttp) REVERT: B 346 HIS cc_start: 0.8949 (m-70) cc_final: 0.8359 (m-70) REVERT: B 348 GLU cc_start: 0.8798 (mt-10) cc_final: 0.7826 (pm20) REVERT: B 349 GLU cc_start: 0.8856 (tt0) cc_final: 0.7630 (mp0) REVERT: B 352 ARG cc_start: 0.8823 (ttm-80) cc_final: 0.8320 (ttm-80) REVERT: B 353 ASN cc_start: 0.8749 (m110) cc_final: 0.8478 (m110) REVERT: B 354 ILE cc_start: 0.9112 (tt) cc_final: 0.8779 (pt) REVERT: B 355 ARG cc_start: 0.9135 (mtt180) cc_final: 0.8552 (ptp-170) REVERT: B 356 THR cc_start: 0.9189 (m) cc_final: 0.8859 (p) REVERT: B 357 GLN cc_start: 0.9044 (mt0) cc_final: 0.8502 (mm110) REVERT: B 359 LEU cc_start: 0.9273 (tp) cc_final: 0.8791 (pp) REVERT: B 361 LYS cc_start: 0.9298 (ptmt) cc_final: 0.8753 (pttp) REVERT: B 362 LEU cc_start: 0.8732 (mp) cc_final: 0.8503 (pp) REVERT: B 370 HIS cc_start: 0.8051 (m90) cc_final: 0.7478 (m170) REVERT: B 371 ILE cc_start: 0.8633 (mt) cc_final: 0.8135 (mt) REVERT: B 384 ASP cc_start: 0.8598 (m-30) cc_final: 0.8349 (m-30) REVERT: B 386 GLU cc_start: 0.9028 (mt-10) cc_final: 0.8256 (mm-30) REVERT: B 395 ASP cc_start: 0.7345 (m-30) cc_final: 0.6917 (m-30) REVERT: B 396 ASN cc_start: 0.8351 (t0) cc_final: 0.8146 (t0) REVERT: B 407 GLN cc_start: 0.8579 (mp-120) cc_final: 0.8065 (mm-40) REVERT: C 29 ASN cc_start: 0.7507 (t0) cc_final: 0.6965 (m110) REVERT: C 68 MET cc_start: 0.7116 (mmm) cc_final: 0.6649 (tpt) REVERT: C 82 GLN cc_start: 0.8186 (mt0) cc_final: 0.7448 (mt0) REVERT: C 92 HIS cc_start: 0.8179 (m90) cc_final: 0.6841 (m-70) REVERT: C 104 CYS cc_start: 0.8374 (m) cc_final: 0.7294 (t) REVERT: C 121 ILE cc_start: 0.5749 (mm) cc_final: 0.5016 (mt) REVERT: C 125 LYS cc_start: 0.7949 (mmtm) cc_final: 0.7698 (mtpt) REVERT: C 156 LYS cc_start: 0.7974 (tmtt) cc_final: 0.7490 (ttpp) REVERT: C 190 MET cc_start: 0.8148 (mtp) cc_final: 0.7671 (mtp) REVERT: C 191 ILE cc_start: 0.6535 (mt) cc_final: 0.6255 (mt) REVERT: C 202 LEU cc_start: 0.7146 (tp) cc_final: 0.6215 (tp) REVERT: C 224 TYR cc_start: 0.6857 (t80) cc_final: 0.6619 (t80) REVERT: C 225 LYS cc_start: 0.7208 (mttt) cc_final: 0.6881 (mttm) REVERT: C 227 TYR cc_start: 0.8025 (t80) cc_final: 0.7046 (t80) REVERT: C 239 GLN cc_start: 0.7458 (tp40) cc_final: 0.7198 (tt0) REVERT: C 274 GLU cc_start: 0.7888 (mp0) cc_final: 0.7585 (mp0) REVERT: C 286 PHE cc_start: 0.8545 (m-80) cc_final: 0.8101 (m-80) REVERT: C 292 MET cc_start: 0.5793 (tpp) cc_final: 0.5582 (tpp) REVERT: C 304 LYS cc_start: 0.8266 (mtmt) cc_final: 0.7989 (mtmt) REVERT: C 333 GLU cc_start: 0.8373 (pp20) cc_final: 0.7862 (pp20) REVERT: C 336 LYS cc_start: 0.8689 (ptpt) cc_final: 0.8235 (ptpp) REVERT: C 337 TYR cc_start: 0.8949 (m-80) cc_final: 0.7633 (m-80) REVERT: C 339 LEU cc_start: 0.9144 (tt) cc_final: 0.8901 (mt) REVERT: C 341 MET cc_start: 0.8504 (ptp) cc_final: 0.8078 (ptp) REVERT: C 346 GLU cc_start: 0.7709 (mt-10) cc_final: 0.7324 (mt-10) REVERT: C 359 SER cc_start: 0.6364 (m) cc_final: 0.5991 (t) REVERT: C 368 ASN cc_start: 0.7873 (p0) cc_final: 0.7022 (p0) REVERT: C 372 MET cc_start: 0.7445 (mmm) cc_final: 0.7174 (mmm) REVERT: C 378 GLN cc_start: 0.8596 (mt0) cc_final: 0.8131 (mt0) REVERT: C 408 MET cc_start: 0.7177 (mtt) cc_final: 0.6735 (mtt) REVERT: D 66 LEU cc_start: 0.8766 (mt) cc_final: 0.8555 (mt) REVERT: D 68 ASP cc_start: 0.8939 (m-30) cc_final: 0.8448 (m-30) REVERT: D 72 HIS cc_start: 0.8684 (m170) cc_final: 0.7966 (t-170) REVERT: D 75 ASN cc_start: 0.8186 (m110) cc_final: 0.7604 (m110) REVERT: D 93 GLN cc_start: 0.7581 (tp-100) cc_final: 0.7247 (tm-30) REVERT: D 99 PHE cc_start: 0.8476 (p90) cc_final: 0.7676 (p90) REVERT: D 127 LEU cc_start: 0.9512 (tp) cc_final: 0.9176 (tp) REVERT: D 139 TYR cc_start: 0.7156 (m-80) cc_final: 0.6921 (m-80) REVERT: D 144 LYS cc_start: 0.8004 (mttt) cc_final: 0.7499 (mttm) REVERT: D 155 TYR cc_start: 0.8141 (m-80) cc_final: 0.7728 (m-80) REVERT: D 165 GLU cc_start: 0.8623 (mm-30) cc_final: 0.8341 (mm-30) REVERT: D 167 TYR cc_start: 0.7785 (m-10) cc_final: 0.6998 (m-80) REVERT: D 169 ASN cc_start: 0.7736 (m-40) cc_final: 0.7323 (m-40) REVERT: D 182 GLN cc_start: 0.9125 (mp10) cc_final: 0.8483 (mp10) REVERT: D 186 HIS cc_start: 0.8301 (m-70) cc_final: 0.8053 (m90) REVERT: D 218 HIS cc_start: 0.8823 (m90) cc_final: 0.8049 (m-70) REVERT: D 227 LYS cc_start: 0.8500 (tttt) cc_final: 0.7675 (tppt) REVERT: D 231 HIS cc_start: 0.7848 (m-70) cc_final: 0.7369 (m-70) REVERT: D 265 GLU cc_start: 0.8434 (pp20) cc_final: 0.8030 (pp20) REVERT: D 266 LYS cc_start: 0.8557 (ptpp) cc_final: 0.8206 (pttp) REVERT: D 267 MET cc_start: 0.8199 (tpp) cc_final: 0.7397 (tpt) REVERT: D 271 ARG cc_start: 0.7608 (mmt-90) cc_final: 0.7206 (mmt180) REVERT: D 300 LEU cc_start: 0.7428 (tp) cc_final: 0.7197 (tp) REVERT: D 302 ARG cc_start: 0.7961 (mtm-85) cc_final: 0.7608 (mtm-85) REVERT: D 306 GLU cc_start: 0.8333 (mp0) cc_final: 0.8080 (mp0) REVERT: D 307 HIS cc_start: 0.6854 (t-90) cc_final: 0.6502 (t-90) REVERT: D 318 ASN cc_start: 0.8430 (p0) cc_final: 0.7673 (p0) REVERT: D 328 LEU cc_start: 0.9706 (mm) cc_final: 0.9185 (mm) REVERT: D 329 GLU cc_start: 0.8784 (mt-10) cc_final: 0.8194 (mp0) REVERT: D 338 ILE cc_start: 0.8673 (mt) cc_final: 0.8429 (mt) REVERT: D 347 ARG cc_start: 0.6923 (mtm110) cc_final: 0.5833 (mtm110) REVERT: D 360 HIS cc_start: 0.7877 (m90) cc_final: 0.7546 (m90) REVERT: D 372 LYS cc_start: 0.9144 (mttt) cc_final: 0.8474 (mmmt) REVERT: D 373 GLN cc_start: 0.8734 (tm-30) cc_final: 0.8262 (tm-30) REVERT: D 375 GLN cc_start: 0.9009 (pt0) cc_final: 0.8516 (pp30) REVERT: D 378 CYS cc_start: 0.9172 (m) cc_final: 0.7959 (p) REVERT: D 380 GLN cc_start: 0.8471 (mt0) cc_final: 0.7936 (mt0) REVERT: D 383 ASN cc_start: 0.9050 (m-40) cc_final: 0.8613 (m110) REVERT: D 384 LEU cc_start: 0.9121 (tt) cc_final: 0.8578 (tt) REVERT: D 387 LYS cc_start: 0.8993 (mttt) cc_final: 0.8362 (mtmm) REVERT: E 78 MET cc_start: 0.5786 (mmp) cc_final: 0.5346 (mmp) REVERT: E 81 MET cc_start: 0.8502 (mmp) cc_final: 0.7910 (mmm) REVERT: E 117 MET cc_start: 0.8324 (tmm) cc_final: 0.7570 (tmm) REVERT: E 319 MET cc_start: 0.8020 (ptp) cc_final: 0.7678 (ptp) REVERT: E 326 LYS cc_start: 0.8733 (pptt) cc_final: 0.8156 (pttp) REVERT: F 87 PHE cc_start: 0.8812 (p90) cc_final: 0.8568 (m-80) REVERT: F 100 ILE cc_start: 0.7168 (mp) cc_final: 0.6752 (mp) REVERT: F 254 HIS cc_start: 0.8437 (m-70) cc_final: 0.7974 (m-70) REVERT: F 275 PHE cc_start: 0.7727 (t80) cc_final: 0.7231 (t80) REVERT: F 284 ASN cc_start: 0.7602 (m-40) cc_final: 0.7245 (t0) REVERT: F 289 MET cc_start: 0.7785 (ttt) cc_final: 0.7224 (mmm) REVERT: F 295 ILE cc_start: 0.7591 (mt) cc_final: 0.7346 (mt) REVERT: F 309 PHE cc_start: 0.8354 (t80) cc_final: 0.7927 (t80) REVERT: F 314 ASP cc_start: 0.7097 (t0) cc_final: 0.6781 (t70) REVERT: G 14 GLN cc_start: 0.8830 (tm-30) cc_final: 0.8491 (pt0) REVERT: G 47 LEU cc_start: 0.9409 (tt) cc_final: 0.9037 (mm) REVERT: G 53 GLN cc_start: 0.9022 (mp10) cc_final: 0.8502 (pm20) REVERT: G 68 ASN cc_start: 0.8855 (m110) cc_final: 0.8633 (m110) REVERT: G 96 LEU cc_start: 0.8742 (tp) cc_final: 0.8535 (pp) REVERT: G 121 GLU cc_start: 0.8347 (tm-30) cc_final: 0.7998 (tm-30) REVERT: G 130 ASP cc_start: 0.8928 (m-30) cc_final: 0.8520 (m-30) REVERT: G 145 LEU cc_start: 0.7914 (mt) cc_final: 0.6789 (mm) REVERT: G 148 ARG cc_start: 0.8295 (ttt-90) cc_final: 0.7379 (ttm-80) REVERT: G 149 ASN cc_start: 0.8666 (m-40) cc_final: 0.7741 (p0) REVERT: G 162 ILE cc_start: 0.8497 (mm) cc_final: 0.7922 (tt) REVERT: G 194 ARG cc_start: 0.7784 (mtp180) cc_final: 0.7144 (ttp80) REVERT: G 199 LYS cc_start: 0.7018 (tttt) cc_final: 0.6714 (tttt) REVERT: G 200 GLU cc_start: 0.7519 (mt-10) cc_final: 0.7145 (mt-10) REVERT: H 15 LYS cc_start: 0.8937 (tmtt) cc_final: 0.8735 (tmtt) REVERT: H 22 ASN cc_start: 0.8587 (m-40) cc_final: 0.8189 (m-40) REVERT: H 24 GLU cc_start: 0.9286 (tm-30) cc_final: 0.8784 (tm-30) REVERT: H 50 MET cc_start: 0.4403 (mmp) cc_final: 0.4035 (tpp) REVERT: H 58 LYS cc_start: 0.9080 (mmtm) cc_final: 0.8869 (mmmm) REVERT: H 82 TRP cc_start: 0.7462 (t-100) cc_final: 0.7049 (t-100) REVERT: H 90 TYR cc_start: 0.8776 (m-80) cc_final: 0.8254 (m-80) REVERT: H 97 GLN cc_start: 0.8421 (tp40) cc_final: 0.8090 (tp40) REVERT: H 111 ASP cc_start: 0.8376 (t70) cc_final: 0.7967 (t0) REVERT: H 118 PHE cc_start: 0.8509 (t80) cc_final: 0.8088 (t80) REVERT: H 120 LEU cc_start: 0.9425 (tt) cc_final: 0.9221 (tt) REVERT: H 123 GLN cc_start: 0.8094 (mt0) cc_final: 0.7279 (mm-40) REVERT: H 133 PHE cc_start: 0.9008 (t80) cc_final: 0.8031 (t80) REVERT: H 137 VAL cc_start: 0.8237 (m) cc_final: 0.7973 (p) REVERT: H 163 LEU cc_start: 0.8600 (mp) cc_final: 0.8140 (mp) REVERT: I 122 GLU cc_start: 0.8725 (pt0) cc_final: 0.8327 (pp20) REVERT: I 127 LYS cc_start: 0.8690 (tptp) cc_final: 0.8481 (tptp) REVERT: I 149 LYS cc_start: 0.8167 (tttt) cc_final: 0.7877 (tptm) REVERT: I 155 MET cc_start: 0.8374 (tpp) cc_final: 0.8131 (tpp) REVERT: I 190 LYS cc_start: 0.6818 (ptpt) cc_final: 0.6575 (mtmm) REVERT: I 268 MET cc_start: 0.6369 (mmp) cc_final: 0.5774 (mmp) REVERT: I 442 TYR cc_start: 0.6969 (t80) cc_final: 0.6571 (t80) REVERT: I 511 MET cc_start: 0.6327 (tpt) cc_final: 0.5833 (tpt) REVERT: I 526 ARG cc_start: 0.6408 (mtp85) cc_final: 0.5838 (mtp85) REVERT: I 537 PHE cc_start: 0.8593 (t80) cc_final: 0.8219 (t80) REVERT: I 575 LEU cc_start: 0.6808 (mp) cc_final: 0.6555 (mp) REVERT: L 28 LYS cc_start: 0.8905 (mmpt) cc_final: 0.8550 (mmmt) REVERT: L 39 ASN cc_start: 0.8381 (m-40) cc_final: 0.8136 (m-40) REVERT: L 54 PHE cc_start: 0.8483 (t80) cc_final: 0.8011 (t80) REVERT: L 57 LEU cc_start: 0.8857 (mt) cc_final: 0.8581 (mt) REVERT: L 69 HIS cc_start: 0.7789 (t-90) cc_final: 0.7431 (t-90) REVERT: L 97 LEU cc_start: 0.8506 (pp) cc_final: 0.8075 (pt) REVERT: L 118 MET cc_start: 0.8755 (tpt) cc_final: 0.8438 (tpt) REVERT: L 122 ILE cc_start: 0.8775 (pt) cc_final: 0.8350 (pt) REVERT: L 127 ASP cc_start: 0.8873 (t0) cc_final: 0.8638 (t0) REVERT: L 146 ILE cc_start: 0.8738 (mm) cc_final: 0.8491 (pt) REVERT: L 148 ARG cc_start: 0.8467 (ttp-170) cc_final: 0.7969 (ppt170) REVERT: L 158 ARG cc_start: 0.9033 (ppt170) cc_final: 0.8407 (ttp80) REVERT: L 160 HIS cc_start: 0.8732 (t-90) cc_final: 0.8113 (t70) REVERT: L 163 GLN cc_start: 0.8693 (pt0) cc_final: 0.8079 (pp30) REVERT: L 171 ARG cc_start: 0.9091 (mtm110) cc_final: 0.8513 (ptt180) REVERT: L 185 ASN cc_start: 0.8881 (m-40) cc_final: 0.8500 (m110) REVERT: L 189 MET cc_start: 0.8490 (ttp) cc_final: 0.7344 (tmm) REVERT: L 191 MET cc_start: 0.9030 (mtm) cc_final: 0.8600 (ptp) REVERT: L 217 PHE cc_start: 0.8831 (m-80) cc_final: 0.8332 (m-80) REVERT: L 242 ASN cc_start: 0.8761 (m-40) cc_final: 0.8233 (t0) REVERT: L 246 GLU cc_start: 0.9160 (tm-30) cc_final: 0.8511 (pp20) REVERT: L 247 ARG cc_start: 0.8746 (ttm170) cc_final: 0.8152 (ttm170) REVERT: L 250 HIS cc_start: 0.8439 (t-90) cc_final: 0.7790 (t-90) REVERT: L 279 MET cc_start: 0.7557 (ttp) cc_final: 0.6840 (ttp) REVERT: L 288 LEU cc_start: 0.8646 (tp) cc_final: 0.8282 (tp) REVERT: L 301 LYS cc_start: 0.8636 (pttt) cc_final: 0.8089 (ptpt) REVERT: L 302 LEU cc_start: 0.9511 (mt) cc_final: 0.8519 (mt) REVERT: L 305 ARG cc_start: 0.8305 (mtt90) cc_final: 0.7467 (mpp80) REVERT: L 317 MET cc_start: 0.8885 (mmp) cc_final: 0.8162 (mmp) REVERT: L 323 GLU cc_start: 0.8840 (pt0) cc_final: 0.8532 (pp20) REVERT: L 358 GLU cc_start: 0.7034 (pp20) cc_final: 0.6479 (pp20) REVERT: L 364 ARG cc_start: 0.8441 (ttp80) cc_final: 0.7687 (ttp80) REVERT: L 367 LYS cc_start: 0.8680 (mmtt) cc_final: 0.8403 (mmtt) REVERT: L 389 SER cc_start: 0.8759 (p) cc_final: 0.7992 (p) REVERT: L 393 ASP cc_start: 0.8123 (t0) cc_final: 0.7132 (m-30) REVERT: L 394 ASP cc_start: 0.7262 (t0) cc_final: 0.7023 (t0) REVERT: L 395 LYS cc_start: 0.9415 (mmpt) cc_final: 0.8896 (mmmm) REVERT: L 396 LEU cc_start: 0.8747 (mt) cc_final: 0.8138 (mt) REVERT: L 397 LYS cc_start: 0.8330 (tptt) cc_final: 0.7848 (mmmt) REVERT: L 414 LYS cc_start: 0.9064 (mmmt) cc_final: 0.8683 (mmtm) REVERT: L 435 HIS cc_start: 0.7490 (m90) cc_final: 0.6347 (m-70) REVERT: L 448 ASP cc_start: 0.7796 (t70) cc_final: 0.7339 (t0) REVERT: L 452 LYS cc_start: 0.9027 (mmtm) cc_final: 0.8692 (mmtt) REVERT: L 471 GLU cc_start: 0.8850 (pt0) cc_final: 0.8503 (pp20) REVERT: L 475 ARG cc_start: 0.8837 (ttt180) cc_final: 0.8208 (tpp80) REVERT: L 477 MET cc_start: 0.8638 (tmm) cc_final: 0.7975 (tmm) REVERT: L 479 ILE cc_start: 0.9110 (mm) cc_final: 0.8900 (mt) REVERT: L 484 MET cc_start: 0.8460 (tpt) cc_final: 0.7539 (tpt) REVERT: L 509 THR cc_start: 0.7758 (p) cc_final: 0.7302 (t) REVERT: L 522 CYS cc_start: 0.8187 (t) cc_final: 0.7842 (m) REVERT: L 534 ILE cc_start: 0.7941 (tt) cc_final: 0.7607 (tp) REVERT: L 535 PHE cc_start: 0.8283 (t80) cc_final: 0.8022 (t80) REVERT: L 552 HIS cc_start: 0.5809 (m-70) cc_final: 0.5205 (m90) REVERT: L 554 MET cc_start: 0.7691 (mmp) cc_final: 0.6956 (tpp) REVERT: L 592 LEU cc_start: 0.8063 (tt) cc_final: 0.7790 (mm) REVERT: L 603 MET cc_start: 0.7572 (ptm) cc_final: 0.7222 (ptm) REVERT: L 625 ARG cc_start: 0.7946 (mmp-170) cc_final: 0.7587 (mmp-170) REVERT: M 30 PHE cc_start: 0.6435 (m-80) cc_final: 0.5449 (m-10) REVERT: M 46 LYS cc_start: 0.8203 (pptt) cc_final: 0.7678 (tttp) REVERT: M 74 LEU cc_start: 0.9149 (tp) cc_final: 0.8900 (tp) REVERT: M 77 VAL cc_start: 0.5888 (p) cc_final: 0.5618 (p) REVERT: M 96 MET cc_start: 0.6546 (ptp) cc_final: 0.6014 (ptp) REVERT: M 110 PHE cc_start: 0.8341 (t80) cc_final: 0.7989 (t80) REVERT: M 149 LYS cc_start: 0.9113 (tttm) cc_final: 0.8618 (tptp) REVERT: M 155 MET cc_start: 0.2535 (ppp) cc_final: 0.1992 (ppp) REVERT: M 361 PHE cc_start: 0.8576 (m-80) cc_final: 0.8096 (m-80) REVERT: M 375 LEU cc_start: 0.7842 (mt) cc_final: 0.7502 (mt) REVERT: M 420 GLN cc_start: 0.7798 (pp30) cc_final: 0.7211 (pm20) REVERT: M 434 MET cc_start: -0.1868 (tpt) cc_final: -0.5703 (mtt) REVERT: M 442 TYR cc_start: 0.6835 (t80) cc_final: 0.6601 (t80) REVERT: R 48 HIS cc_start: 0.7574 (t-90) cc_final: 0.7023 (t70) REVERT: R 50 MET cc_start: 0.6944 (ptt) cc_final: 0.6462 (ptt) REVERT: R 79 PHE cc_start: 0.8253 (m-80) cc_final: 0.7978 (m-80) REVERT: R 91 ARG cc_start: 0.7105 (mtt90) cc_final: 0.6512 (mtt90) outliers start: 3 outliers final: 0 residues processed: 1102 average time/residue: 0.2648 time to fit residues: 459.5682 Evaluate side-chains 976 residues out of total 4113 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 976 time to evaluate : 1.484 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 457 random chunks: chunk 187 optimal weight: 1.9990 chunk 22 optimal weight: 0.6980 chunk 62 optimal weight: 0.9980 chunk 373 optimal weight: 0.7980 chunk 453 optimal weight: 0.9990 chunk 219 optimal weight: 0.7980 chunk 324 optimal weight: 0.5980 chunk 260 optimal weight: 0.6980 chunk 130 optimal weight: 5.9990 chunk 410 optimal weight: 20.0000 chunk 205 optimal weight: 7.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 397 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 498 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 501 HIS B 220 GLN ** B 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 413 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 429 ASN B 435 ASN ** C 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 54 HIS ** C 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 228 HIS ** D 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 232 HIS F 253 ASN G 65 GLN ** G 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 23 GLN I 150 GLN I 306 HIS I 358 ASN ** L 481 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 76 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4794 r_free = 0.4794 target = 0.221294 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.4370 r_free = 0.4370 target = 0.174485 restraints weight = 74258.363| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 23)----------------| | r_work = 0.4423 r_free = 0.4423 target = 0.179455 restraints weight = 50797.271| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.4458 r_free = 0.4458 target = 0.182951 restraints weight = 38620.605| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.4484 r_free = 0.4484 target = 0.185247 restraints weight = 31315.636| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.4502 r_free = 0.4502 target = 0.187069 restraints weight = 26775.647| |-----------------------------------------------------------------------------| r_work (final): 0.4443 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6277 moved from start: 0.4872 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.091 38028 Z= 0.149 Angle : 0.662 10.045 51372 Z= 0.343 Chirality : 0.044 0.193 5749 Planarity : 0.005 0.145 6583 Dihedral : 4.614 29.366 5047 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 16.08 Ramachandran Plot: Outliers : 0.37 % Allowed : 6.68 % Favored : 92.95 % Rotamer: Outliers : 0.02 % Allowed : 2.73 % Favored : 97.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.29 (0.12), residues: 4597 helix: 0.85 (0.10), residues: 2671 sheet: -0.67 (0.25), residues: 407 loop : -1.91 (0.16), residues: 1519 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.017 0.001 ARG I 57 TYR 0.038 0.002 TYR A 208 PHE 0.030 0.002 PHE L 428 TRP 0.036 0.002 TRP A 166 HIS 0.009 0.001 HIS D 228 Details of bonding type rmsd covalent geometry : bond 0.00317 (38016) covalent geometry : angle 0.66213 (51366) hydrogen bonds : bond 0.04110 ( 2146) hydrogen bonds : angle 4.67620 ( 6282) metal coordination : bond 0.00835 ( 12) metal coordination : angle 1.63858 ( 6) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1097 residues out of total 4113 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1096 time to evaluate : 1.208 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 83 ASP cc_start: 0.6396 (t0) cc_final: 0.6061 (t0) REVERT: A 98 GLU cc_start: 0.7621 (mt-10) cc_final: 0.7256 (mt-10) REVERT: A 102 PHE cc_start: 0.7643 (t80) cc_final: 0.6602 (t80) REVERT: A 117 MET cc_start: 0.8944 (mtt) cc_final: 0.8235 (mtt) REVERT: A 133 GLU cc_start: 0.8368 (mp0) cc_final: 0.8134 (mm-30) REVERT: A 136 ARG cc_start: 0.9193 (ptt180) cc_final: 0.8166 (ttp80) REVERT: A 168 GLU cc_start: 0.8299 (mm-30) cc_final: 0.8016 (mm-30) REVERT: A 207 HIS cc_start: 0.9333 (m90) cc_final: 0.9116 (m90) REVERT: A 250 ASN cc_start: 0.7725 (t0) cc_final: 0.7357 (t0) REVERT: A 253 HIS cc_start: 0.7526 (m90) cc_final: 0.6591 (m90) REVERT: A 281 ILE cc_start: 0.8436 (mt) cc_final: 0.8198 (mt) REVERT: A 282 LEU cc_start: 0.8438 (mt) cc_final: 0.8150 (mm) REVERT: A 285 LEU cc_start: 0.8516 (mt) cc_final: 0.8283 (mt) REVERT: A 293 GLU cc_start: 0.8619 (mm-30) cc_final: 0.7972 (mm-30) REVERT: A 294 LEU cc_start: 0.8699 (tp) cc_final: 0.8379 (tp) REVERT: A 304 LYS cc_start: 0.8853 (pptt) cc_final: 0.8630 (pptt) REVERT: A 311 PHE cc_start: 0.7550 (t80) cc_final: 0.7326 (t80) REVERT: A 332 CYS cc_start: 0.9207 (m) cc_final: 0.7732 (p) REVERT: A 340 GLN cc_start: 0.8687 (pp30) cc_final: 0.8338 (pp30) REVERT: A 351 SER cc_start: 0.7011 (p) cc_final: 0.5637 (t) REVERT: A 355 PHE cc_start: 0.8675 (m-80) cc_final: 0.8154 (m-80) REVERT: A 367 PHE cc_start: 0.9061 (m-10) cc_final: 0.8692 (m-80) REVERT: A 369 PHE cc_start: 0.9195 (t80) cc_final: 0.8589 (t80) REVERT: A 380 MET cc_start: 0.7549 (mmp) cc_final: 0.7052 (mmm) REVERT: A 387 ASN cc_start: 0.6883 (t0) cc_final: 0.6606 (t0) REVERT: A 394 LEU cc_start: 0.8046 (tp) cc_final: 0.7774 (tp) REVERT: A 414 PHE cc_start: 0.7763 (t80) cc_final: 0.7107 (t80) REVERT: A 423 HIS cc_start: 0.8131 (m-70) cc_final: 0.7734 (m-70) REVERT: A 424 ARG cc_start: 0.9043 (mtt-85) cc_final: 0.7852 (mtp85) REVERT: A 436 LEU cc_start: 0.8293 (tp) cc_final: 0.7954 (pp) REVERT: A 437 GLU cc_start: 0.8796 (tt0) cc_final: 0.7872 (tm-30) REVERT: A 438 ASP cc_start: 0.8788 (m-30) cc_final: 0.7483 (m-30) REVERT: A 472 PHE cc_start: 0.8040 (m-80) cc_final: 0.6991 (m-10) REVERT: A 473 GLU cc_start: 0.7936 (tt0) cc_final: 0.7671 (pp20) REVERT: A 478 MET cc_start: 0.7914 (mmp) cc_final: 0.7438 (mmm) REVERT: A 498 ASN cc_start: 0.4814 (m-40) cc_final: 0.4592 (m-40) REVERT: B 29 ASN cc_start: 0.7521 (t0) cc_final: 0.6502 (p0) REVERT: B 66 GLU cc_start: 0.8078 (pm20) cc_final: 0.7659 (pm20) REVERT: B 69 PHE cc_start: 0.8943 (t80) cc_final: 0.8724 (t80) REVERT: B 75 MET cc_start: 0.9315 (ptp) cc_final: 0.8719 (ptp) REVERT: B 77 LYS cc_start: 0.8219 (mttt) cc_final: 0.7605 (mttm) REVERT: B 88 MET cc_start: 0.8333 (tmm) cc_final: 0.8055 (tmm) REVERT: B 89 MET cc_start: 0.9382 (tpt) cc_final: 0.8830 (tpt) REVERT: B 93 LYS cc_start: 0.9330 (mttt) cc_final: 0.8987 (mmtt) REVERT: B 96 LEU cc_start: 0.9086 (mt) cc_final: 0.8654 (mt) REVERT: B 106 ASN cc_start: 0.8563 (t0) cc_final: 0.7857 (m-40) REVERT: B 109 GLU cc_start: 0.8764 (pt0) cc_final: 0.7774 (tm-30) REVERT: B 110 LYS cc_start: 0.9156 (mtpp) cc_final: 0.8583 (mttp) REVERT: B 127 LEU cc_start: 0.9402 (mt) cc_final: 0.8891 (mt) REVERT: B 132 TYR cc_start: 0.8592 (m-80) cc_final: 0.8333 (m-80) REVERT: B 150 LYS cc_start: 0.9025 (mttp) cc_final: 0.8332 (mmtm) REVERT: B 170 LYS cc_start: 0.9574 (ptpt) cc_final: 0.9112 (ptpt) REVERT: B 173 ARG cc_start: 0.9104 (mmp80) cc_final: 0.8759 (mmm160) REVERT: B 177 GLN cc_start: 0.9044 (pt0) cc_final: 0.8507 (pp30) REVERT: B 194 LEU cc_start: 0.8025 (mt) cc_final: 0.7304 (mt) REVERT: B 218 TYR cc_start: 0.8620 (t80) cc_final: 0.8244 (t80) REVERT: B 219 GLU cc_start: 0.8117 (mp0) cc_final: 0.7829 (mp0) REVERT: B 239 GLU cc_start: 0.8590 (tt0) cc_final: 0.8131 (pt0) REVERT: B 244 MET cc_start: 0.8120 (ttp) cc_final: 0.7693 (mmm) REVERT: B 247 ARG cc_start: 0.8502 (ttm110) cc_final: 0.7766 (ttp-110) REVERT: B 258 PHE cc_start: 0.8141 (m-80) cc_final: 0.7744 (m-80) REVERT: B 260 GLU cc_start: 0.8417 (mt-10) cc_final: 0.7810 (mm-30) REVERT: B 262 PHE cc_start: 0.7963 (t80) cc_final: 0.7566 (t80) REVERT: B 265 TYR cc_start: 0.8490 (m-10) cc_final: 0.7448 (m-80) REVERT: B 278 LYS cc_start: 0.8895 (ptpp) cc_final: 0.8618 (pttp) REVERT: B 281 VAL cc_start: 0.8918 (m) cc_final: 0.8575 (m) REVERT: B 284 ASN cc_start: 0.8706 (t0) cc_final: 0.8184 (t0) REVERT: B 285 MET cc_start: 0.8710 (mtm) cc_final: 0.8158 (ptm) REVERT: B 297 GLN cc_start: 0.7760 (tp-100) cc_final: 0.7510 (tp-100) REVERT: B 311 MET cc_start: 0.9092 (mpp) cc_final: 0.8578 (mpp) REVERT: B 313 ASN cc_start: 0.8987 (m110) cc_final: 0.8717 (m-40) REVERT: B 315 VAL cc_start: 0.9434 (t) cc_final: 0.9211 (p) REVERT: B 328 LYS cc_start: 0.9472 (tttt) cc_final: 0.8889 (pttm) REVERT: B 331 LYS cc_start: 0.9246 (mttt) cc_final: 0.8517 (pttp) REVERT: B 346 HIS cc_start: 0.9304 (m-70) cc_final: 0.8427 (m-70) REVERT: B 348 GLU cc_start: 0.8829 (mt-10) cc_final: 0.7880 (mp0) REVERT: B 349 GLU cc_start: 0.8944 (tt0) cc_final: 0.7776 (mp0) REVERT: B 352 ARG cc_start: 0.8887 (ttm-80) cc_final: 0.8291 (ttm-80) REVERT: B 354 ILE cc_start: 0.9215 (tt) cc_final: 0.8750 (pt) REVERT: B 355 ARG cc_start: 0.9223 (mtt180) cc_final: 0.8955 (mtt90) REVERT: B 357 GLN cc_start: 0.9129 (mt0) cc_final: 0.8497 (mm-40) REVERT: B 359 LEU cc_start: 0.9304 (tp) cc_final: 0.8863 (pp) REVERT: B 361 LYS cc_start: 0.9289 (ptmt) cc_final: 0.8767 (pttp) REVERT: B 362 LEU cc_start: 0.8841 (mp) cc_final: 0.8588 (pp) REVERT: B 370 HIS cc_start: 0.8121 (m90) cc_final: 0.7561 (m90) REVERT: B 386 GLU cc_start: 0.9124 (mt-10) cc_final: 0.8763 (mt-10) REVERT: B 395 ASP cc_start: 0.7247 (m-30) cc_final: 0.6839 (m-30) REVERT: B 396 ASN cc_start: 0.8451 (t0) cc_final: 0.8233 (t0) REVERT: B 407 GLN cc_start: 0.8527 (mp-120) cc_final: 0.7952 (mm-40) REVERT: C 26 GLU cc_start: 0.9224 (mp0) cc_final: 0.9003 (mp0) REVERT: C 29 ASN cc_start: 0.7486 (t0) cc_final: 0.6987 (m110) REVERT: C 37 LYS cc_start: 0.8659 (mmpt) cc_final: 0.8255 (mmtt) REVERT: C 68 MET cc_start: 0.7275 (mmm) cc_final: 0.6769 (tpt) REVERT: C 82 GLN cc_start: 0.8010 (mt0) cc_final: 0.7182 (mp10) REVERT: C 92 HIS cc_start: 0.8486 (m90) cc_final: 0.7099 (m-70) REVERT: C 95 TYR cc_start: 0.6646 (m-80) cc_final: 0.6436 (m-80) REVERT: C 104 CYS cc_start: 0.8556 (m) cc_final: 0.7491 (t) REVERT: C 121 ILE cc_start: 0.6236 (mm) cc_final: 0.5720 (mt) REVERT: C 166 MET cc_start: 0.6151 (mtp) cc_final: 0.5787 (mtp) REVERT: C 190 MET cc_start: 0.8074 (mtp) cc_final: 0.7562 (mtp) REVERT: C 191 ILE cc_start: 0.6457 (mt) cc_final: 0.6199 (mt) REVERT: C 202 LEU cc_start: 0.7089 (tp) cc_final: 0.6165 (tp) REVERT: C 224 TYR cc_start: 0.6838 (t80) cc_final: 0.6400 (t80) REVERT: C 225 LYS cc_start: 0.7175 (mttt) cc_final: 0.6808 (mttm) REVERT: C 227 TYR cc_start: 0.7979 (t80) cc_final: 0.6909 (t80) REVERT: C 239 GLN cc_start: 0.7580 (tp40) cc_final: 0.7296 (tt0) REVERT: C 286 PHE cc_start: 0.8506 (m-80) cc_final: 0.8279 (m-80) REVERT: C 312 LYS cc_start: 0.7918 (mmmt) cc_final: 0.7656 (mmmm) REVERT: C 333 GLU cc_start: 0.8696 (pp20) cc_final: 0.8109 (pp20) REVERT: C 336 LYS cc_start: 0.8692 (ptpt) cc_final: 0.8232 (ptpp) REVERT: C 337 TYR cc_start: 0.8921 (m-80) cc_final: 0.7887 (m-80) REVERT: C 339 LEU cc_start: 0.9280 (tt) cc_final: 0.8924 (mt) REVERT: C 341 MET cc_start: 0.8572 (ptp) cc_final: 0.8050 (ptp) REVERT: C 346 GLU cc_start: 0.7645 (mt-10) cc_final: 0.6742 (mt-10) REVERT: C 352 ASN cc_start: 0.8808 (t0) cc_final: 0.8603 (t0) REVERT: C 359 SER cc_start: 0.6469 (m) cc_final: 0.6122 (t) REVERT: C 368 ASN cc_start: 0.8205 (p0) cc_final: 0.7257 (p0) REVERT: C 372 MET cc_start: 0.7607 (mmm) cc_final: 0.7329 (mmm) REVERT: C 378 GLN cc_start: 0.8609 (mt0) cc_final: 0.8109 (mt0) REVERT: C 393 MET cc_start: 0.8134 (mtm) cc_final: 0.7888 (ptp) REVERT: D 68 ASP cc_start: 0.8901 (m-30) cc_final: 0.8487 (m-30) REVERT: D 72 HIS cc_start: 0.8482 (m170) cc_final: 0.8098 (t-170) REVERT: D 73 LEU cc_start: 0.8888 (mt) cc_final: 0.8631 (mt) REVERT: D 75 ASN cc_start: 0.8250 (m110) cc_final: 0.7637 (m110) REVERT: D 93 GLN cc_start: 0.7669 (tp-100) cc_final: 0.7310 (tm-30) REVERT: D 99 PHE cc_start: 0.8576 (p90) cc_final: 0.7833 (p90) REVERT: D 127 LEU cc_start: 0.9430 (tp) cc_final: 0.9120 (tp) REVERT: D 147 THR cc_start: 0.9036 (m) cc_final: 0.8421 (p) REVERT: D 148 TYR cc_start: 0.8360 (m-10) cc_final: 0.7406 (m-10) REVERT: D 155 TYR cc_start: 0.7913 (m-80) cc_final: 0.7553 (m-80) REVERT: D 165 GLU cc_start: 0.8669 (mm-30) cc_final: 0.8329 (mm-30) REVERT: D 167 TYR cc_start: 0.7827 (m-10) cc_final: 0.7231 (m-80) REVERT: D 169 ASN cc_start: 0.7765 (m-40) cc_final: 0.6208 (m-40) REVERT: D 170 ARG cc_start: 0.8164 (mmt180) cc_final: 0.7702 (mmp80) REVERT: D 173 LEU cc_start: 0.8842 (mt) cc_final: 0.8515 (tp) REVERT: D 182 GLN cc_start: 0.9145 (mp10) cc_final: 0.8661 (mp10) REVERT: D 186 HIS cc_start: 0.8376 (m-70) cc_final: 0.8084 (m90) REVERT: D 206 GLN cc_start: 0.8601 (mp10) cc_final: 0.8190 (mp-120) REVERT: D 218 HIS cc_start: 0.8890 (m90) cc_final: 0.8512 (m-70) REVERT: D 227 LYS cc_start: 0.7801 (tttt) cc_final: 0.7172 (ttpp) REVERT: D 231 HIS cc_start: 0.8506 (m-70) cc_final: 0.8091 (m-70) REVERT: D 265 GLU cc_start: 0.8377 (pp20) cc_final: 0.7970 (pp20) REVERT: D 266 LYS cc_start: 0.8383 (ptpp) cc_final: 0.7987 (pttp) REVERT: D 267 MET cc_start: 0.8398 (tpp) cc_final: 0.7653 (tpt) REVERT: D 300 LEU cc_start: 0.7157 (tp) cc_final: 0.6890 (tp) REVERT: D 307 HIS cc_start: 0.7673 (t-90) cc_final: 0.7307 (t-90) REVERT: D 314 LYS cc_start: 0.9110 (mmmt) cc_final: 0.8792 (mmmt) REVERT: D 328 LEU cc_start: 0.9694 (mm) cc_final: 0.9257 (mm) REVERT: D 329 GLU cc_start: 0.8862 (mt-10) cc_final: 0.8279 (mp0) REVERT: D 347 ARG cc_start: 0.6976 (mtm110) cc_final: 0.5746 (mtm110) REVERT: D 360 HIS cc_start: 0.7952 (m90) cc_final: 0.7748 (m90) REVERT: D 367 LEU cc_start: 0.8673 (tt) cc_final: 0.8274 (tt) REVERT: D 371 ASP cc_start: 0.8213 (p0) cc_final: 0.7508 (p0) REVERT: D 372 LYS cc_start: 0.9190 (mttt) cc_final: 0.8538 (mmmt) REVERT: D 373 GLN cc_start: 0.8894 (tm-30) cc_final: 0.8522 (tm-30) REVERT: D 375 GLN cc_start: 0.9094 (pt0) cc_final: 0.8656 (pp30) REVERT: D 378 CYS cc_start: 0.9226 (m) cc_final: 0.8047 (p) REVERT: D 380 GLN cc_start: 0.8434 (mt0) cc_final: 0.7909 (mt0) REVERT: D 383 ASN cc_start: 0.9096 (m-40) cc_final: 0.8713 (m110) REVERT: D 384 LEU cc_start: 0.9235 (tt) cc_final: 0.8627 (tp) REVERT: D 387 LYS cc_start: 0.8910 (mttt) cc_final: 0.8333 (mtmm) REVERT: E 78 MET cc_start: 0.4950 (mmp) cc_final: 0.4355 (mmp) REVERT: E 81 MET cc_start: 0.8546 (mmp) cc_final: 0.7914 (mmm) REVERT: E 94 ASP cc_start: 0.4095 (t70) cc_final: 0.3700 (t70) REVERT: E 117 MET cc_start: 0.8364 (tmm) cc_final: 0.7588 (tmm) REVERT: E 242 TRP cc_start: 0.7461 (t-100) cc_final: 0.6982 (t-100) REVERT: E 308 CYS cc_start: 0.8649 (t) cc_final: 0.8251 (p) REVERT: F 62 GLU cc_start: 0.8137 (mt-10) cc_final: 0.7841 (tp30) REVERT: F 252 PHE cc_start: 0.7928 (t80) cc_final: 0.7719 (t80) REVERT: F 256 ILE cc_start: 0.7981 (mp) cc_final: 0.7555 (mp) REVERT: F 275 PHE cc_start: 0.7919 (t80) cc_final: 0.7445 (t80) REVERT: F 284 ASN cc_start: 0.7557 (m-40) cc_final: 0.7199 (t0) REVERT: F 295 ILE cc_start: 0.7685 (mt) cc_final: 0.7427 (mt) REVERT: F 309 PHE cc_start: 0.8349 (t80) cc_final: 0.7984 (t80) REVERT: F 314 ASP cc_start: 0.7465 (t0) cc_final: 0.7121 (t70) REVERT: G 47 LEU cc_start: 0.9423 (tt) cc_final: 0.9126 (mm) REVERT: G 53 GLN cc_start: 0.9098 (mp10) cc_final: 0.8839 (pm20) REVERT: G 66 LEU cc_start: 0.8502 (tp) cc_final: 0.8180 (tp) REVERT: G 85 LEU cc_start: 0.8978 (pt) cc_final: 0.8260 (pt) REVERT: G 111 ILE cc_start: 0.8846 (mm) cc_final: 0.8625 (mm) REVERT: G 121 GLU cc_start: 0.8444 (tm-30) cc_final: 0.7991 (tm-30) REVERT: G 130 ASP cc_start: 0.8933 (m-30) cc_final: 0.8541 (m-30) REVERT: G 148 ARG cc_start: 0.8296 (ttt-90) cc_final: 0.7959 (ttm-80) REVERT: G 150 GLN cc_start: 0.7621 (mt0) cc_final: 0.7223 (mp10) REVERT: G 152 LEU cc_start: 0.8323 (tp) cc_final: 0.7586 (mm) REVERT: G 194 ARG cc_start: 0.7732 (mtp180) cc_final: 0.7154 (ttp80) REVERT: G 197 GLN cc_start: 0.7966 (mm-40) cc_final: 0.7764 (mm-40) REVERT: G 199 LYS cc_start: 0.7134 (tttt) cc_final: 0.6916 (tttt) REVERT: G 200 GLU cc_start: 0.7496 (mt-10) cc_final: 0.7127 (mt-10) REVERT: H 22 ASN cc_start: 0.8526 (m-40) cc_final: 0.8172 (m-40) REVERT: H 24 GLU cc_start: 0.9312 (tm-30) cc_final: 0.8812 (tm-30) REVERT: H 90 TYR cc_start: 0.8866 (m-80) cc_final: 0.8331 (m-80) REVERT: H 96 HIS cc_start: 0.7746 (t-90) cc_final: 0.7358 (t70) REVERT: H 97 GLN cc_start: 0.8527 (tp40) cc_final: 0.8088 (tp40) REVERT: H 110 ARG cc_start: 0.8451 (ttp-110) cc_final: 0.8195 (ttp-110) REVERT: H 120 LEU cc_start: 0.9561 (tt) cc_final: 0.9332 (tt) REVERT: H 133 PHE cc_start: 0.9043 (t80) cc_final: 0.8243 (t80) REVERT: H 137 VAL cc_start: 0.8175 (m) cc_final: 0.7927 (p) REVERT: H 163 LEU cc_start: 0.8641 (mp) cc_final: 0.8051 (mp) REVERT: I 106 GLU cc_start: 0.6964 (mm-30) cc_final: 0.6749 (mm-30) REVERT: I 122 GLU cc_start: 0.8872 (pt0) cc_final: 0.8472 (pp20) REVERT: I 127 LYS cc_start: 0.8726 (tptp) cc_final: 0.8405 (tptp) REVERT: I 149 LYS cc_start: 0.8383 (tttt) cc_final: 0.8074 (tptm) REVERT: I 155 MET cc_start: 0.8623 (tpp) cc_final: 0.8313 (tpp) REVERT: I 190 LYS cc_start: 0.6657 (ptpt) cc_final: 0.6359 (mtmm) REVERT: I 268 MET cc_start: 0.5862 (mmp) cc_final: 0.5540 (mmp) REVERT: I 297 LYS cc_start: 0.8078 (tmtt) cc_final: 0.7818 (tptp) REVERT: I 310 THR cc_start: 0.5659 (p) cc_final: 0.4905 (p) REVERT: I 311 VAL cc_start: 0.6879 (m) cc_final: 0.6658 (m) REVERT: I 430 CYS cc_start: 0.6746 (t) cc_final: 0.6513 (t) REVERT: I 434 MET cc_start: 0.1506 (mpp) cc_final: 0.1254 (mpp) REVERT: I 511 MET cc_start: 0.4637 (tpt) cc_final: 0.3950 (tpt) REVERT: I 575 LEU cc_start: 0.6709 (mp) cc_final: 0.6484 (mp) REVERT: I 580 ARG cc_start: 0.6798 (tmt170) cc_final: 0.6091 (ptm160) REVERT: I 581 CYS cc_start: 0.7590 (t) cc_final: 0.4922 (t) REVERT: L 28 LYS cc_start: 0.8956 (mmpt) cc_final: 0.8667 (mmmt) REVERT: L 54 PHE cc_start: 0.8470 (t80) cc_final: 0.7664 (t80) REVERT: L 57 LEU cc_start: 0.8962 (mt) cc_final: 0.8716 (mt) REVERT: L 69 HIS cc_start: 0.7820 (t-90) cc_final: 0.7375 (t-90) REVERT: L 97 LEU cc_start: 0.8735 (pp) cc_final: 0.8530 (pt) REVERT: L 118 MET cc_start: 0.8760 (tpt) cc_final: 0.8237 (tpt) REVERT: L 122 ILE cc_start: 0.8653 (pt) cc_final: 0.7727 (pt) REVERT: L 127 ASP cc_start: 0.8984 (t0) cc_final: 0.8779 (t0) REVERT: L 130 TYR cc_start: 0.7965 (t80) cc_final: 0.7564 (t80) REVERT: L 146 ILE cc_start: 0.8810 (mm) cc_final: 0.8561 (pt) REVERT: L 148 ARG cc_start: 0.8567 (ttp-170) cc_final: 0.8040 (ppt170) REVERT: L 158 ARG cc_start: 0.9033 (ppt170) cc_final: 0.8375 (ttp80) REVERT: L 160 HIS cc_start: 0.8644 (t-90) cc_final: 0.8089 (t70) REVERT: L 163 GLN cc_start: 0.8004 (pt0) cc_final: 0.7643 (pp30) REVERT: L 171 ARG cc_start: 0.9094 (mtm110) cc_final: 0.8552 (ptt180) REVERT: L 184 ARG cc_start: 0.9187 (tmt170) cc_final: 0.8636 (tpt90) REVERT: L 185 ASN cc_start: 0.8956 (m-40) cc_final: 0.8714 (m-40) REVERT: L 189 MET cc_start: 0.8507 (ttp) cc_final: 0.7406 (tmm) REVERT: L 191 MET cc_start: 0.9313 (mtm) cc_final: 0.8441 (tmm) REVERT: L 193 LEU cc_start: 0.8886 (mt) cc_final: 0.8515 (mm) REVERT: L 217 PHE cc_start: 0.8947 (m-80) cc_final: 0.8515 (m-80) REVERT: L 242 ASN cc_start: 0.8885 (m-40) cc_final: 0.8296 (t0) REVERT: L 246 GLU cc_start: 0.9194 (tm-30) cc_final: 0.8572 (pp20) REVERT: L 247 ARG cc_start: 0.8927 (ttm170) cc_final: 0.8117 (ttm170) REVERT: L 250 HIS cc_start: 0.8642 (t-90) cc_final: 0.8006 (t-90) REVERT: L 279 MET cc_start: 0.7713 (ttp) cc_final: 0.6778 (ttp) REVERT: L 288 LEU cc_start: 0.8667 (tp) cc_final: 0.8394 (tp) REVERT: L 301 LYS cc_start: 0.8662 (pttt) cc_final: 0.8445 (ptpt) REVERT: L 302 LEU cc_start: 0.9539 (mt) cc_final: 0.8662 (mt) REVERT: L 305 ARG cc_start: 0.8362 (mtt90) cc_final: 0.7260 (mtm-85) REVERT: L 317 MET cc_start: 0.8890 (mmp) cc_final: 0.8273 (mmp) REVERT: L 323 GLU cc_start: 0.8871 (pt0) cc_final: 0.8596 (pp20) REVERT: L 358 GLU cc_start: 0.7149 (pp20) cc_final: 0.6534 (pp20) REVERT: L 364 ARG cc_start: 0.8460 (ttp80) cc_final: 0.7646 (ttp80) REVERT: L 367 LYS cc_start: 0.8700 (mmtt) cc_final: 0.8472 (mmtt) REVERT: L 389 SER cc_start: 0.8642 (p) cc_final: 0.8088 (p) REVERT: L 393 ASP cc_start: 0.8247 (t0) cc_final: 0.7323 (m-30) REVERT: L 394 ASP cc_start: 0.7440 (t0) cc_final: 0.7190 (t0) REVERT: L 395 LYS cc_start: 0.9446 (mmpt) cc_final: 0.8888 (mmmm) REVERT: L 396 LEU cc_start: 0.8903 (mt) cc_final: 0.8258 (mt) REVERT: L 397 LYS cc_start: 0.8357 (tptt) cc_final: 0.7962 (mmmt) REVERT: L 406 GLN cc_start: 0.8530 (mm110) cc_final: 0.7886 (mp10) REVERT: L 414 LYS cc_start: 0.9048 (mmmt) cc_final: 0.8639 (mmtm) REVERT: L 435 HIS cc_start: 0.7603 (m90) cc_final: 0.6567 (m90) REVERT: L 448 ASP cc_start: 0.7832 (t70) cc_final: 0.6626 (t0) REVERT: L 474 PHE cc_start: 0.8326 (m-80) cc_final: 0.8090 (m-80) REVERT: L 475 ARG cc_start: 0.8867 (ttt180) cc_final: 0.8309 (tpp80) REVERT: L 477 MET cc_start: 0.8748 (tmm) cc_final: 0.7992 (tmm) REVERT: L 522 CYS cc_start: 0.7813 (t) cc_final: 0.7135 (m) REVERT: L 530 HIS cc_start: 0.8375 (t-90) cc_final: 0.8097 (t-90) REVERT: L 534 ILE cc_start: 0.7988 (tt) cc_final: 0.7662 (tp) REVERT: L 552 HIS cc_start: 0.5890 (m-70) cc_final: 0.5032 (m90) REVERT: L 554 MET cc_start: 0.7785 (mmp) cc_final: 0.7102 (tpp) REVERT: L 592 LEU cc_start: 0.8322 (tt) cc_final: 0.8078 (mm) REVERT: L 603 MET cc_start: 0.7787 (ptm) cc_final: 0.7402 (ptm) REVERT: L 620 THR cc_start: 0.4430 (m) cc_final: 0.3927 (m) REVERT: L 625 ARG cc_start: 0.8095 (mmp-170) cc_final: 0.7783 (mmp-170) REVERT: L 657 HIS cc_start: 0.7554 (p-80) cc_final: 0.7206 (p-80) REVERT: L 717 MET cc_start: 0.0579 (ttt) cc_final: -0.0110 (ttt) REVERT: M 74 LEU cc_start: 0.8934 (tp) cc_final: 0.8598 (tp) REVERT: M 77 VAL cc_start: 0.5792 (p) cc_final: 0.5512 (p) REVERT: M 96 MET cc_start: 0.6537 (ptp) cc_final: 0.6089 (ptp) REVERT: M 149 LYS cc_start: 0.8996 (tttm) cc_final: 0.8555 (tptp) REVERT: M 155 MET cc_start: 0.2856 (ppp) cc_final: 0.2366 (ppp) REVERT: M 170 MET cc_start: 0.2857 (mpp) cc_final: 0.2572 (mpp) REVERT: M 361 PHE cc_start: 0.8235 (m-80) cc_final: 0.7722 (m-80) REVERT: M 434 MET cc_start: 0.1669 (tpt) cc_final: -0.4121 (mtm) REVERT: M 442 TYR cc_start: 0.6834 (t80) cc_final: 0.6601 (t80) REVERT: M 454 MET cc_start: 0.8172 (mmm) cc_final: 0.7918 (mmm) REVERT: M 537 PHE cc_start: 0.7906 (t80) cc_final: 0.7515 (t80) REVERT: R 48 HIS cc_start: 0.7644 (t-90) cc_final: 0.7409 (t70) REVERT: R 50 MET cc_start: 0.7284 (ptt) cc_final: 0.6808 (ptt) REVERT: R 79 PHE cc_start: 0.8291 (m-80) cc_final: 0.8005 (m-80) REVERT: R 91 ARG cc_start: 0.7109 (mtt90) cc_final: 0.6555 (mtt90) outliers start: 1 outliers final: 0 residues processed: 1097 average time/residue: 0.2369 time to fit residues: 411.5922 Evaluate side-chains 993 residues out of total 4113 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 993 time to evaluate : 1.393 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 457 random chunks: chunk 191 optimal weight: 0.7980 chunk 442 optimal weight: 2.9990 chunk 406 optimal weight: 20.0000 chunk 414 optimal weight: 0.8980 chunk 430 optimal weight: 10.0000 chunk 353 optimal weight: 0.5980 chunk 450 optimal weight: 0.9980 chunk 454 optimal weight: 10.0000 chunk 3 optimal weight: 0.6980 chunk 433 optimal weight: 3.9990 chunk 335 optimal weight: 0.9980 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 412 GLN A 498 ASN A 501 HIS B 90 ASN ** B 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 319 GLN B 435 ASN ** C 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 54 HIS ** C 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 186 HIS D 231 HIS ** F 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 232 HIS ** F 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 65 GLN G 93 GLN H 23 GLN I 150 GLN I 306 HIS L 133 GLN M 83 GLN ** M 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 357 GLN R 76 ASN R 98 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4746 r_free = 0.4746 target = 0.200185 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.4262 r_free = 0.4262 target = 0.159845 restraints weight = 89081.695| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.4334 r_free = 0.4334 target = 0.165825 restraints weight = 57383.319| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.4384 r_free = 0.4384 target = 0.170096 restraints weight = 40697.981| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.4420 r_free = 0.4420 target = 0.173237 restraints weight = 30751.349| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 31)----------------| | r_work = 0.4448 r_free = 0.4448 target = 0.175656 restraints weight = 24344.319| |-----------------------------------------------------------------------------| r_work (final): 0.4416 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6269 moved from start: 0.5189 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.090 38028 Z= 0.152 Angle : 0.671 11.247 51372 Z= 0.348 Chirality : 0.044 0.194 5749 Planarity : 0.005 0.151 6583 Dihedral : 4.620 27.795 5047 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 16.57 Ramachandran Plot: Outliers : 0.35 % Allowed : 6.66 % Favored : 93.00 % Rotamer: Outliers : 0.02 % Allowed : 1.97 % Favored : 98.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.28 (0.12), residues: 4597 helix: 0.83 (0.10), residues: 2687 sheet: -0.67 (0.25), residues: 402 loop : -1.87 (0.16), residues: 1508 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG I 57 TYR 0.030 0.002 TYR B 132 PHE 0.042 0.002 PHE I 579 TRP 0.035 0.002 TRP A 166 HIS 0.008 0.001 HIS A 106 Details of bonding type rmsd covalent geometry : bond 0.00324 (38016) covalent geometry : angle 0.67098 (51366) hydrogen bonds : bond 0.04001 ( 2146) hydrogen bonds : angle 4.64163 ( 6282) metal coordination : bond 0.00864 ( 12) metal coordination : angle 1.58741 ( 6) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1091 residues out of total 4113 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1090 time to evaluate : 1.343 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: A 83 ASP cc_start: 0.6673 (t0) cc_final: 0.6228 (t0) REVERT: A 95 MET cc_start: 0.6146 (pmm) cc_final: 0.5179 (ptm) REVERT: A 102 PHE cc_start: 0.7743 (t80) cc_final: 0.6922 (t80) REVERT: A 117 MET cc_start: 0.8958 (mtt) cc_final: 0.8196 (mtt) REVERT: A 133 GLU cc_start: 0.8636 (mp0) cc_final: 0.8295 (mp0) REVERT: A 136 ARG cc_start: 0.9187 (ptt180) cc_final: 0.8207 (ttp80) REVERT: A 168 GLU cc_start: 0.8318 (mm-30) cc_final: 0.8055 (mm-30) REVERT: A 208 TYR cc_start: 0.8241 (m-80) cc_final: 0.7909 (m-80) REVERT: A 250 ASN cc_start: 0.8158 (t0) cc_final: 0.7760 (t0) REVERT: A 253 HIS cc_start: 0.7758 (m90) cc_final: 0.6927 (m90) REVERT: A 257 TYR cc_start: 0.7969 (m-10) cc_final: 0.7708 (m-10) REVERT: A 281 ILE cc_start: 0.8485 (mt) cc_final: 0.8248 (mp) REVERT: A 285 LEU cc_start: 0.8497 (mt) cc_final: 0.8289 (mt) REVERT: A 293 GLU cc_start: 0.8423 (mm-30) cc_final: 0.7817 (mm-30) REVERT: A 294 LEU cc_start: 0.8726 (tp) cc_final: 0.8457 (tp) REVERT: A 301 GLN cc_start: 0.7616 (mp10) cc_final: 0.7288 (pm20) REVERT: A 304 LYS cc_start: 0.8892 (pptt) cc_final: 0.8610 (pptt) REVERT: A 332 CYS cc_start: 0.9183 (m) cc_final: 0.7763 (p) REVERT: A 340 GLN cc_start: 0.8693 (pp30) cc_final: 0.8469 (pp30) REVERT: A 341 GLU cc_start: 0.7793 (tt0) cc_final: 0.6921 (tp30) REVERT: A 345 ASN cc_start: 0.8316 (m-40) cc_final: 0.7839 (p0) REVERT: A 355 PHE cc_start: 0.8730 (m-80) cc_final: 0.8439 (m-80) REVERT: A 367 PHE cc_start: 0.9070 (m-10) cc_final: 0.8636 (m-80) REVERT: A 369 PHE cc_start: 0.9168 (t80) cc_final: 0.8674 (t80) REVERT: A 371 GLU cc_start: 0.8242 (mt-10) cc_final: 0.7612 (mm-30) REVERT: A 380 MET cc_start: 0.7597 (mmp) cc_final: 0.6981 (mmm) REVERT: A 387 ASN cc_start: 0.7095 (t0) cc_final: 0.6691 (t0) REVERT: A 412 GLN cc_start: 0.8793 (tt0) cc_final: 0.8558 (tt0) REVERT: A 414 PHE cc_start: 0.7787 (t80) cc_final: 0.7140 (t80) REVERT: A 423 HIS cc_start: 0.7939 (m-70) cc_final: 0.7681 (m-70) REVERT: A 424 ARG cc_start: 0.9174 (mtt-85) cc_final: 0.7888 (mtp85) REVERT: A 436 LEU cc_start: 0.8188 (tp) cc_final: 0.7879 (pp) REVERT: A 437 GLU cc_start: 0.8791 (tt0) cc_final: 0.7830 (tm-30) REVERT: A 438 ASP cc_start: 0.8785 (m-30) cc_final: 0.7912 (m-30) REVERT: A 472 PHE cc_start: 0.7764 (m-80) cc_final: 0.7121 (m-10) REVERT: A 473 GLU cc_start: 0.7978 (tt0) cc_final: 0.7615 (pp20) REVERT: A 478 MET cc_start: 0.7967 (mmp) cc_final: 0.7416 (mmm) REVERT: A 481 GLU cc_start: 0.7276 (tm-30) cc_final: 0.6918 (tm-30) REVERT: B 66 GLU cc_start: 0.8171 (pm20) cc_final: 0.7730 (pm20) REVERT: B 72 LEU cc_start: 0.9207 (mt) cc_final: 0.9003 (mt) REVERT: B 75 MET cc_start: 0.9242 (ptp) cc_final: 0.8945 (ptm) REVERT: B 77 LYS cc_start: 0.8296 (mttt) cc_final: 0.7647 (mttp) REVERT: B 88 MET cc_start: 0.8431 (tmm) cc_final: 0.8140 (tmm) REVERT: B 90 ASN cc_start: 0.8928 (m110) cc_final: 0.8040 (m110) REVERT: B 91 ARG cc_start: 0.8263 (mmp80) cc_final: 0.7987 (mmp80) REVERT: B 93 LYS cc_start: 0.9345 (mttt) cc_final: 0.8964 (mttm) REVERT: B 94 GLN cc_start: 0.8853 (tt0) cc_final: 0.8195 (mp10) REVERT: B 96 LEU cc_start: 0.9102 (mt) cc_final: 0.8791 (mt) REVERT: B 98 TYR cc_start: 0.8214 (m-10) cc_final: 0.7771 (m-80) REVERT: B 109 GLU cc_start: 0.8787 (pt0) cc_final: 0.7625 (pp20) REVERT: B 110 LYS cc_start: 0.9170 (mtpp) cc_final: 0.8689 (pttt) REVERT: B 125 MET cc_start: 0.6966 (mmp) cc_final: 0.6294 (mmp) REVERT: B 128 LEU cc_start: 0.9141 (mt) cc_final: 0.8632 (pt) REVERT: B 150 LYS cc_start: 0.9005 (mttp) cc_final: 0.8310 (mmtm) REVERT: B 168 LEU cc_start: 0.8511 (tp) cc_final: 0.8308 (tp) REVERT: B 170 LYS cc_start: 0.9584 (ptpt) cc_final: 0.9381 (pttt) REVERT: B 171 ILE cc_start: 0.9116 (mt) cc_final: 0.8726 (tp) REVERT: B 173 ARG cc_start: 0.9150 (mmp80) cc_final: 0.8472 (mmm160) REVERT: B 176 HIS cc_start: 0.7955 (m90) cc_final: 0.6932 (m-70) REVERT: B 177 GLN cc_start: 0.9127 (pt0) cc_final: 0.8551 (pp30) REVERT: B 179 CYS cc_start: 0.8844 (t) cc_final: 0.8566 (t) REVERT: B 194 LEU cc_start: 0.7915 (mt) cc_final: 0.7326 (mt) REVERT: B 204 MET cc_start: 0.8220 (tpt) cc_final: 0.6982 (tpp) REVERT: B 208 GLN cc_start: 0.6379 (mp10) cc_final: 0.5507 (mp10) REVERT: B 219 GLU cc_start: 0.8032 (mp0) cc_final: 0.7559 (mp0) REVERT: B 239 GLU cc_start: 0.8670 (tt0) cc_final: 0.8090 (pt0) REVERT: B 240 CYS cc_start: 0.7836 (p) cc_final: 0.7132 (p) REVERT: B 244 MET cc_start: 0.8391 (ttp) cc_final: 0.7390 (mmp) REVERT: B 247 ARG cc_start: 0.8767 (ttm110) cc_final: 0.8060 (ttm110) REVERT: B 248 GLU cc_start: 0.7893 (mt-10) cc_final: 0.7388 (pt0) REVERT: B 258 PHE cc_start: 0.8042 (m-80) cc_final: 0.7599 (m-80) REVERT: B 260 GLU cc_start: 0.8403 (mt-10) cc_final: 0.7704 (mm-30) REVERT: B 262 PHE cc_start: 0.7796 (t80) cc_final: 0.7290 (t80) REVERT: B 265 TYR cc_start: 0.8347 (m-10) cc_final: 0.7298 (m-80) REVERT: B 278 LYS cc_start: 0.8888 (ptpp) cc_final: 0.8655 (pttp) REVERT: B 284 ASN cc_start: 0.8832 (t0) cc_final: 0.8143 (t0) REVERT: B 311 MET cc_start: 0.9179 (mpp) cc_final: 0.8625 (mpp) REVERT: B 313 ASN cc_start: 0.8997 (m110) cc_final: 0.8745 (m-40) REVERT: B 328 LYS cc_start: 0.9494 (tttt) cc_final: 0.9097 (pttm) REVERT: B 330 LEU cc_start: 0.9222 (tt) cc_final: 0.8897 (mt) REVERT: B 331 LYS cc_start: 0.9217 (mttt) cc_final: 0.8327 (mmtt) REVERT: B 346 HIS cc_start: 0.9242 (m-70) cc_final: 0.8378 (m-70) REVERT: B 348 GLU cc_start: 0.8832 (mt-10) cc_final: 0.7892 (mp0) REVERT: B 349 GLU cc_start: 0.8964 (tt0) cc_final: 0.7834 (mp0) REVERT: B 352 ARG cc_start: 0.8890 (ttm-80) cc_final: 0.8333 (ttm-80) REVERT: B 353 ASN cc_start: 0.8886 (m-40) cc_final: 0.8669 (m-40) REVERT: B 354 ILE cc_start: 0.9297 (tt) cc_final: 0.8870 (pt) REVERT: B 355 ARG cc_start: 0.9216 (mtt180) cc_final: 0.8929 (mtt90) REVERT: B 357 GLN cc_start: 0.9159 (mt0) cc_final: 0.8633 (mm110) REVERT: B 359 LEU cc_start: 0.9334 (tp) cc_final: 0.8888 (pp) REVERT: B 361 LYS cc_start: 0.9284 (ptmt) cc_final: 0.8797 (pttp) REVERT: B 362 LEU cc_start: 0.8954 (mp) cc_final: 0.8682 (pp) REVERT: B 370 HIS cc_start: 0.8077 (m90) cc_final: 0.7349 (m90) REVERT: B 384 ASP cc_start: 0.8905 (m-30) cc_final: 0.8568 (m-30) REVERT: B 395 ASP cc_start: 0.6972 (m-30) cc_final: 0.6392 (m-30) REVERT: B 396 ASN cc_start: 0.8319 (t0) cc_final: 0.8088 (t0) REVERT: B 407 GLN cc_start: 0.8434 (mp-120) cc_final: 0.8051 (mm-40) REVERT: C 37 LYS cc_start: 0.8566 (mmpt) cc_final: 0.8281 (mmtt) REVERT: C 82 GLN cc_start: 0.8117 (mt0) cc_final: 0.7337 (mt0) REVERT: C 92 HIS cc_start: 0.8100 (m90) cc_final: 0.6813 (m-70) REVERT: C 104 CYS cc_start: 0.8337 (m) cc_final: 0.6960 (t) REVERT: C 121 ILE cc_start: 0.6195 (mm) cc_final: 0.5536 (mt) REVERT: C 156 LYS cc_start: 0.8047 (tmtt) cc_final: 0.7451 (ttpp) REVERT: C 166 MET cc_start: 0.6179 (mtp) cc_final: 0.5682 (mtm) REVERT: C 190 MET cc_start: 0.8101 (mtp) cc_final: 0.7633 (mtp) REVERT: C 191 ILE cc_start: 0.6615 (mt) cc_final: 0.6351 (mt) REVERT: C 202 LEU cc_start: 0.7082 (tp) cc_final: 0.6211 (tp) REVERT: C 224 TYR cc_start: 0.6777 (t80) cc_final: 0.6148 (t80) REVERT: C 225 LYS cc_start: 0.7245 (mttt) cc_final: 0.7001 (mttm) REVERT: C 227 TYR cc_start: 0.7938 (t80) cc_final: 0.6896 (t80) REVERT: C 239 GLN cc_start: 0.7633 (tp40) cc_final: 0.7300 (tt0) REVERT: C 260 TYR cc_start: 0.6626 (m-80) cc_final: 0.6413 (m-80) REVERT: C 286 PHE cc_start: 0.8413 (m-80) cc_final: 0.8144 (m-80) REVERT: C 292 MET cc_start: 0.3373 (mmp) cc_final: 0.2945 (mmp) REVERT: C 304 LYS cc_start: 0.8100 (mtpt) cc_final: 0.7889 (mtpt) REVERT: C 312 LYS cc_start: 0.7953 (mmmt) cc_final: 0.7662 (mmmm) REVERT: C 333 GLU cc_start: 0.8754 (pp20) cc_final: 0.7968 (pp20) REVERT: C 336 LYS cc_start: 0.8706 (ptpt) cc_final: 0.8265 (ptpp) REVERT: C 337 TYR cc_start: 0.8982 (m-80) cc_final: 0.7854 (m-80) REVERT: C 339 LEU cc_start: 0.9286 (tt) cc_final: 0.8895 (mt) REVERT: C 341 MET cc_start: 0.8629 (ptp) cc_final: 0.8268 (ptp) REVERT: C 359 SER cc_start: 0.6447 (m) cc_final: 0.6122 (t) REVERT: C 368 ASN cc_start: 0.8217 (p0) cc_final: 0.7287 (p0) REVERT: C 372 MET cc_start: 0.7273 (mmm) cc_final: 0.7015 (mmm) REVERT: D 68 ASP cc_start: 0.8889 (m-30) cc_final: 0.8470 (m-30) REVERT: D 72 HIS cc_start: 0.8613 (m170) cc_final: 0.8278 (t-170) REVERT: D 73 LEU cc_start: 0.9085 (mt) cc_final: 0.8882 (mt) REVERT: D 75 ASN cc_start: 0.8207 (m110) cc_final: 0.7607 (m110) REVERT: D 99 PHE cc_start: 0.8629 (p90) cc_final: 0.7907 (p90) REVERT: D 127 LEU cc_start: 0.9473 (tp) cc_final: 0.9132 (tp) REVERT: D 139 TYR cc_start: 0.7821 (m-80) cc_final: 0.5659 (m-80) REVERT: D 143 TYR cc_start: 0.8630 (t80) cc_final: 0.7867 (t80) REVERT: D 144 LYS cc_start: 0.8231 (mttt) cc_final: 0.6145 (mmmt) REVERT: D 147 THR cc_start: 0.9098 (m) cc_final: 0.8618 (p) REVERT: D 148 TYR cc_start: 0.8354 (m-10) cc_final: 0.7410 (m-10) REVERT: D 155 TYR cc_start: 0.8013 (m-80) cc_final: 0.7615 (m-80) REVERT: D 167 TYR cc_start: 0.7818 (m-10) cc_final: 0.7260 (m-80) REVERT: D 169 ASN cc_start: 0.7835 (m-40) cc_final: 0.6436 (m-40) REVERT: D 170 ARG cc_start: 0.8189 (mmt180) cc_final: 0.7931 (mmp80) REVERT: D 186 HIS cc_start: 0.8106 (m90) cc_final: 0.7897 (m-70) REVERT: D 195 LEU cc_start: 0.8808 (mt) cc_final: 0.8604 (mt) REVERT: D 206 GLN cc_start: 0.8463 (mp10) cc_final: 0.8012 (mp10) REVERT: D 218 HIS cc_start: 0.9037 (m90) cc_final: 0.8804 (m-70) REVERT: D 227 LYS cc_start: 0.7915 (tttt) cc_final: 0.7033 (tppt) REVERT: D 231 HIS cc_start: 0.8556 (m170) cc_final: 0.7821 (m170) REVERT: D 257 GLN cc_start: 0.9146 (mp10) cc_final: 0.8553 (mp10) REVERT: D 265 GLU cc_start: 0.8415 (pp20) cc_final: 0.7973 (pp20) REVERT: D 266 LYS cc_start: 0.8338 (ptpp) cc_final: 0.8089 (pttp) REVERT: D 267 MET cc_start: 0.8386 (tpp) cc_final: 0.7609 (tpt) REVERT: D 270 ASP cc_start: 0.8640 (t0) cc_final: 0.8420 (t0) REVERT: D 302 ARG cc_start: 0.8401 (ttm110) cc_final: 0.7404 (mtt180) REVERT: D 306 GLU cc_start: 0.8491 (mp0) cc_final: 0.8134 (mm-30) REVERT: D 314 LYS cc_start: 0.8929 (mmmt) cc_final: 0.8501 (mmmt) REVERT: D 320 THR cc_start: 0.7293 (p) cc_final: 0.7002 (t) REVERT: D 328 LEU cc_start: 0.9666 (mm) cc_final: 0.9266 (mm) REVERT: D 329 GLU cc_start: 0.8876 (mt-10) cc_final: 0.8281 (mp0) REVERT: D 347 ARG cc_start: 0.7112 (mtm110) cc_final: 0.5776 (mtm110) REVERT: D 360 HIS cc_start: 0.7801 (m90) cc_final: 0.7327 (m90) REVERT: D 367 LEU cc_start: 0.8636 (tt) cc_final: 0.8234 (tt) REVERT: D 371 ASP cc_start: 0.7691 (p0) cc_final: 0.7159 (p0) REVERT: D 372 LYS cc_start: 0.9279 (mttt) cc_final: 0.8592 (mmmt) REVERT: D 373 GLN cc_start: 0.8914 (tm-30) cc_final: 0.8357 (tm-30) REVERT: D 375 GLN cc_start: 0.9125 (pt0) cc_final: 0.8649 (pp30) REVERT: D 380 GLN cc_start: 0.8517 (mt0) cc_final: 0.8021 (mt0) REVERT: D 383 ASN cc_start: 0.9107 (m-40) cc_final: 0.8609 (m110) REVERT: D 384 LEU cc_start: 0.9202 (tt) cc_final: 0.7958 (tt) REVERT: D 387 LYS cc_start: 0.9043 (mttt) cc_final: 0.8306 (mtmm) REVERT: E 78 MET cc_start: 0.4859 (mmt) cc_final: 0.4249 (mmp) REVERT: E 81 MET cc_start: 0.7691 (mmp) cc_final: 0.6754 (mmm) REVERT: E 117 MET cc_start: 0.8393 (tmm) cc_final: 0.7656 (tmm) REVERT: E 242 TRP cc_start: 0.7338 (t-100) cc_final: 0.6801 (t-100) REVERT: E 302 LYS cc_start: 0.8695 (mttm) cc_final: 0.8169 (mttt) REVERT: F 62 GLU cc_start: 0.8168 (mt-10) cc_final: 0.7888 (pp20) REVERT: F 100 ILE cc_start: 0.6242 (mp) cc_final: 0.5950 (mt) REVERT: F 110 GLU cc_start: 0.8693 (pp20) cc_final: 0.8469 (pp20) REVERT: F 190 LEU cc_start: 0.8819 (pt) cc_final: 0.8485 (pt) REVERT: F 252 PHE cc_start: 0.8049 (t80) cc_final: 0.7738 (t80) REVERT: F 275 PHE cc_start: 0.7888 (t80) cc_final: 0.7401 (t80) REVERT: F 284 ASN cc_start: 0.7603 (m-40) cc_final: 0.7208 (t0) REVERT: F 295 ILE cc_start: 0.7617 (mt) cc_final: 0.7400 (mt) REVERT: F 309 PHE cc_start: 0.8502 (t80) cc_final: 0.8235 (t80) REVERT: F 314 ASP cc_start: 0.7422 (t0) cc_final: 0.7066 (t70) REVERT: G 14 GLN cc_start: 0.8930 (tm-30) cc_final: 0.8680 (tm-30) REVERT: G 47 LEU cc_start: 0.9432 (tt) cc_final: 0.9155 (mm) REVERT: G 53 GLN cc_start: 0.9148 (mp10) cc_final: 0.8917 (mp10) REVERT: G 111 ILE cc_start: 0.8644 (mm) cc_final: 0.8284 (mm) REVERT: G 121 GLU cc_start: 0.8502 (tm-30) cc_final: 0.7951 (tm-30) REVERT: G 130 ASP cc_start: 0.8902 (m-30) cc_final: 0.8513 (m-30) REVERT: G 148 ARG cc_start: 0.8485 (ttt-90) cc_final: 0.8023 (tmm-80) REVERT: G 150 GLN cc_start: 0.7768 (mt0) cc_final: 0.7340 (mp10) REVERT: G 152 LEU cc_start: 0.8379 (tp) cc_final: 0.7566 (mm) REVERT: G 162 ILE cc_start: 0.8306 (mm) cc_final: 0.7856 (tt) REVERT: G 194 ARG cc_start: 0.7839 (mtp180) cc_final: 0.6973 (ttt180) REVERT: G 199 LYS cc_start: 0.7117 (tttt) cc_final: 0.6910 (tttt) REVERT: G 200 GLU cc_start: 0.7477 (mt-10) cc_final: 0.6992 (mt-10) REVERT: H 22 ASN cc_start: 0.8570 (m-40) cc_final: 0.8143 (m-40) REVERT: H 24 GLU cc_start: 0.9325 (tm-30) cc_final: 0.8815 (tm-30) REVERT: H 58 LYS cc_start: 0.9046 (mmtp) cc_final: 0.8782 (mmmm) REVERT: H 90 TYR cc_start: 0.8926 (m-80) cc_final: 0.8352 (m-80) REVERT: H 97 GLN cc_start: 0.8537 (tp40) cc_final: 0.7954 (tm-30) REVERT: H 110 ARG cc_start: 0.8461 (ttp-110) cc_final: 0.8250 (ttp-110) REVERT: H 120 LEU cc_start: 0.9601 (tt) cc_final: 0.9317 (tp) REVERT: H 121 VAL cc_start: 0.9254 (m) cc_final: 0.8978 (p) REVERT: H 133 PHE cc_start: 0.9071 (t80) cc_final: 0.8373 (t80) REVERT: H 137 VAL cc_start: 0.8079 (m) cc_final: 0.7846 (p) REVERT: H 150 GLU cc_start: 0.9048 (pp20) cc_final: 0.8665 (pp20) REVERT: H 163 LEU cc_start: 0.8524 (mp) cc_final: 0.8020 (mp) REVERT: I 103 GLN cc_start: 0.7873 (mp10) cc_final: 0.7671 (mp10) REVERT: I 106 GLU cc_start: 0.6966 (mm-30) cc_final: 0.6698 (mm-30) REVERT: I 122 GLU cc_start: 0.8864 (pt0) cc_final: 0.8557 (pp20) REVERT: I 127 LYS cc_start: 0.8759 (tptp) cc_final: 0.8401 (tptp) REVERT: I 147 GLU cc_start: 0.7650 (tt0) cc_final: 0.6507 (pm20) REVERT: I 155 MET cc_start: 0.8543 (tpp) cc_final: 0.8264 (tpp) REVERT: I 190 LYS cc_start: 0.6644 (ptpt) cc_final: 0.6341 (mtmm) REVERT: I 268 MET cc_start: 0.5891 (mmp) cc_final: 0.4512 (mmm) REVERT: I 297 LYS cc_start: 0.8057 (tmtt) cc_final: 0.7760 (tptp) REVERT: I 430 CYS cc_start: 0.6790 (t) cc_final: 0.6508 (t) REVERT: I 511 MET cc_start: 0.5691 (tpt) cc_final: 0.5063 (tpt) REVERT: I 580 ARG cc_start: 0.7250 (tmt170) cc_final: 0.6659 (ptm160) REVERT: I 581 CYS cc_start: 0.7347 (t) cc_final: 0.5972 (t) REVERT: L 28 LYS cc_start: 0.8943 (mmpt) cc_final: 0.8614 (mmmt) REVERT: L 39 ASN cc_start: 0.8549 (m-40) cc_final: 0.8318 (m-40) REVERT: L 54 PHE cc_start: 0.8422 (t80) cc_final: 0.7907 (t80) REVERT: L 57 LEU cc_start: 0.8968 (mt) cc_final: 0.8729 (mt) REVERT: L 69 HIS cc_start: 0.7773 (t-90) cc_final: 0.7105 (t70) REVERT: L 80 VAL cc_start: 0.8752 (m) cc_final: 0.7993 (p) REVERT: L 118 MET cc_start: 0.8712 (tpt) cc_final: 0.8449 (tpt) REVERT: L 122 ILE cc_start: 0.8303 (pt) cc_final: 0.7653 (pt) REVERT: L 127 ASP cc_start: 0.9049 (t0) cc_final: 0.8829 (t0) REVERT: L 130 TYR cc_start: 0.8117 (t80) cc_final: 0.7680 (t80) REVERT: L 146 ILE cc_start: 0.8696 (mm) cc_final: 0.8431 (pt) REVERT: L 148 ARG cc_start: 0.8466 (ttp-170) cc_final: 0.8003 (ppt170) REVERT: L 158 ARG cc_start: 0.9092 (ppt170) cc_final: 0.8462 (ttp80) REVERT: L 160 HIS cc_start: 0.8813 (t-90) cc_final: 0.8295 (t70) REVERT: L 163 GLN cc_start: 0.8054 (pt0) cc_final: 0.7810 (pp30) REVERT: L 171 ARG cc_start: 0.8935 (mtm110) cc_final: 0.8556 (ptt180) REVERT: L 184 ARG cc_start: 0.9197 (tmt170) cc_final: 0.8648 (tpt90) REVERT: L 185 ASN cc_start: 0.8928 (m-40) cc_final: 0.8718 (m-40) REVERT: L 217 PHE cc_start: 0.9069 (m-80) cc_final: 0.8529 (m-80) REVERT: L 242 ASN cc_start: 0.8887 (m-40) cc_final: 0.8298 (t0) REVERT: L 247 ARG cc_start: 0.8922 (ttm170) cc_final: 0.8168 (ttm170) REVERT: L 250 HIS cc_start: 0.8602 (t-90) cc_final: 0.7973 (t-90) REVERT: L 279 MET cc_start: 0.7518 (ttp) cc_final: 0.6825 (ttp) REVERT: L 288 LEU cc_start: 0.8746 (tp) cc_final: 0.8450 (tp) REVERT: L 294 GLU cc_start: 0.8802 (pm20) cc_final: 0.8506 (pm20) REVERT: L 295 ASP cc_start: 0.8601 (m-30) cc_final: 0.7896 (t70) REVERT: L 301 LYS cc_start: 0.8672 (pttt) cc_final: 0.8431 (ptpt) REVERT: L 302 LEU cc_start: 0.9579 (mt) cc_final: 0.8730 (mt) REVERT: L 305 ARG cc_start: 0.8412 (mtt90) cc_final: 0.7316 (mtm-85) REVERT: L 317 MET cc_start: 0.8897 (mmp) cc_final: 0.8231 (mmp) REVERT: L 351 ARG cc_start: 0.8489 (tmm-80) cc_final: 0.7925 (mmt-90) REVERT: L 354 ARG cc_start: 0.8505 (ttp-110) cc_final: 0.8181 (ttp-110) REVERT: L 358 GLU cc_start: 0.6926 (pp20) cc_final: 0.6356 (pp20) REVERT: L 364 ARG cc_start: 0.8476 (ttp80) cc_final: 0.7663 (ttp80) REVERT: L 367 LYS cc_start: 0.8715 (mmtt) cc_final: 0.8476 (mmtt) REVERT: L 389 SER cc_start: 0.8575 (p) cc_final: 0.7924 (p) REVERT: L 393 ASP cc_start: 0.8344 (t0) cc_final: 0.7380 (m-30) REVERT: L 394 ASP cc_start: 0.7576 (t0) cc_final: 0.7373 (t0) REVERT: L 395 LYS cc_start: 0.9307 (mmpt) cc_final: 0.8924 (mmmm) REVERT: L 396 LEU cc_start: 0.8963 (mt) cc_final: 0.8449 (mm) REVERT: L 397 LYS cc_start: 0.8455 (tptt) cc_final: 0.7974 (mmmt) REVERT: L 406 GLN cc_start: 0.8627 (mm110) cc_final: 0.8065 (mp10) REVERT: L 414 LYS cc_start: 0.9036 (mmmt) cc_final: 0.8701 (mmtt) REVERT: L 433 LYS cc_start: 0.8256 (mmtt) cc_final: 0.7936 (mmtt) REVERT: L 451 GLU cc_start: 0.9037 (pt0) cc_final: 0.8690 (pt0) REVERT: L 452 LYS cc_start: 0.9076 (mmtt) cc_final: 0.8660 (mmmt) REVERT: L 454 MET cc_start: 0.8056 (ppp) cc_final: 0.7821 (ppp) REVERT: L 457 LYS cc_start: 0.9378 (mmtt) cc_final: 0.9104 (mmtt) REVERT: L 474 PHE cc_start: 0.8385 (m-80) cc_final: 0.8012 (m-80) REVERT: L 475 ARG cc_start: 0.8940 (ttt180) cc_final: 0.8279 (tpp80) REVERT: L 477 MET cc_start: 0.8896 (tmm) cc_final: 0.8200 (tmm) REVERT: L 484 MET cc_start: 0.8686 (mtm) cc_final: 0.7805 (mmp) REVERT: L 488 ARG cc_start: 0.8905 (mtt180) cc_final: 0.8522 (ptp-110) REVERT: L 522 CYS cc_start: 0.7794 (t) cc_final: 0.7063 (m) REVERT: L 530 HIS cc_start: 0.8355 (t-90) cc_final: 0.8050 (t-90) REVERT: L 533 GLU cc_start: 0.7877 (tt0) cc_final: 0.7577 (tt0) REVERT: L 534 ILE cc_start: 0.7965 (tt) cc_final: 0.7625 (tp) REVERT: L 552 HIS cc_start: 0.5623 (m-70) cc_final: 0.4967 (m90) REVERT: L 554 MET cc_start: 0.7534 (mmp) cc_final: 0.6769 (tpp) REVERT: L 592 LEU cc_start: 0.8319 (tt) cc_final: 0.7995 (mm) REVERT: L 603 MET cc_start: 0.7936 (ptm) cc_final: 0.7457 (ptm) REVERT: L 625 ARG cc_start: 0.8267 (mmp-170) cc_final: 0.7834 (mmp-170) REVERT: L 657 HIS cc_start: 0.7980 (p-80) cc_final: 0.7485 (p-80) REVERT: L 670 HIS cc_start: 0.8314 (m-70) cc_final: 0.7291 (m-70) REVERT: L 673 LYS cc_start: 0.8291 (tptt) cc_final: 0.7978 (tptt) REVERT: L 717 MET cc_start: 0.0307 (ttt) cc_final: -0.0272 (ttt) REVERT: M 46 LYS cc_start: 0.8433 (tttp) cc_final: 0.8173 (tmtt) REVERT: M 74 LEU cc_start: 0.9109 (tp) cc_final: 0.8744 (tp) REVERT: M 77 VAL cc_start: 0.5926 (p) cc_final: 0.5539 (p) REVERT: M 96 MET cc_start: 0.6461 (ptp) cc_final: 0.5970 (ptp) REVERT: M 149 LYS cc_start: 0.9120 (tttm) cc_final: 0.8605 (tptp) REVERT: M 155 MET cc_start: 0.3218 (ppp) cc_final: 0.2671 (ppp) REVERT: M 361 PHE cc_start: 0.8192 (m-80) cc_final: 0.7836 (m-80) REVERT: M 434 MET cc_start: 0.0610 (tpt) cc_final: -0.4571 (mtt) REVERT: M 442 TYR cc_start: 0.6942 (t80) cc_final: 0.6701 (t80) REVERT: M 454 MET cc_start: 0.8344 (mmm) cc_final: 0.8061 (mmm) REVERT: M 511 MET cc_start: 0.6268 (mmm) cc_final: 0.5993 (tpp) REVERT: R 25 LYS cc_start: 0.6724 (mmpt) cc_final: 0.6322 (mptt) REVERT: R 39 VAL cc_start: 0.8582 (t) cc_final: 0.8339 (t) REVERT: R 48 HIS cc_start: 0.7626 (t-90) cc_final: 0.7419 (t70) REVERT: R 50 MET cc_start: 0.7354 (ptt) cc_final: 0.6857 (ptt) REVERT: R 91 ARG cc_start: 0.7163 (mtt90) cc_final: 0.6555 (mtt90) outliers start: 1 outliers final: 0 residues processed: 1091 average time/residue: 0.2536 time to fit residues: 436.2475 Evaluate side-chains 985 residues out of total 4113 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 985 time to evaluate : 1.479 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 457 random chunks: chunk 401 optimal weight: 0.9990 chunk 404 optimal weight: 3.9990 chunk 31 optimal weight: 2.9990 chunk 174 optimal weight: 8.9990 chunk 373 optimal weight: 2.9990 chunk 124 optimal weight: 8.9990 chunk 204 optimal weight: 0.9980 chunk 237 optimal weight: 0.9990 chunk 396 optimal weight: 4.9990 chunk 212 optimal weight: 0.7980 chunk 345 optimal weight: 0.4980 overall best weight: 0.8584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 207 HIS A 501 HIS ** B 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 264 ASN ** B 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 413 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 435 ASN ** C 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 54 HIS ** C 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 228 HIS ** D 360 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 68 HIS F 50 ASN ** F 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 220 HIS F 232 HIS G 65 GLN G 93 GLN G 175 HIS H 23 GLN I 150 GLN I 174 HIS I 306 HIS ** L 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 76 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4718 r_free = 0.4718 target = 0.198212 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.4242 r_free = 0.4242 target = 0.158701 restraints weight = 87612.498| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.4311 r_free = 0.4311 target = 0.164534 restraints weight = 56087.289| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.4361 r_free = 0.4361 target = 0.168738 restraints weight = 39548.285| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.4398 r_free = 0.4398 target = 0.171904 restraints weight = 29797.818| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.4424 r_free = 0.4424 target = 0.174189 restraints weight = 23515.838| |-----------------------------------------------------------------------------| r_work (final): 0.4416 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6290 moved from start: 0.5440 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.090 38028 Z= 0.155 Angle : 0.680 8.977 51372 Z= 0.354 Chirality : 0.045 0.296 5749 Planarity : 0.005 0.126 6583 Dihedral : 4.632 29.892 5047 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 17.19 Ramachandran Plot: Outliers : 0.35 % Allowed : 6.70 % Favored : 92.95 % Rotamer: Outliers : 0.02 % Allowed : 1.58 % Favored : 98.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.27 (0.12), residues: 4597 helix: 0.83 (0.10), residues: 2680 sheet: -0.55 (0.24), residues: 404 loop : -1.89 (0.16), residues: 1513 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.020 0.001 ARG L 506 TYR 0.023 0.002 TYR M 88 PHE 0.027 0.002 PHE B 131 TRP 0.037 0.002 TRP A 166 HIS 0.008 0.001 HIS L 69 Details of bonding type rmsd covalent geometry : bond 0.00328 (38016) covalent geometry : angle 0.68020 (51366) hydrogen bonds : bond 0.03956 ( 2146) hydrogen bonds : angle 4.66369 ( 6282) metal coordination : bond 0.00925 ( 12) metal coordination : angle 1.34212 ( 6) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1074 residues out of total 4113 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1073 time to evaluate : 1.552 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: A 83 ASP cc_start: 0.6887 (t0) cc_final: 0.6526 (t0) REVERT: A 95 MET cc_start: 0.5868 (pmm) cc_final: 0.5138 (ptm) REVERT: A 102 PHE cc_start: 0.7963 (t80) cc_final: 0.7032 (t80) REVERT: A 117 MET cc_start: 0.8980 (mtt) cc_final: 0.8202 (mtt) REVERT: A 136 ARG cc_start: 0.9204 (ptt180) cc_final: 0.8184 (ttp80) REVERT: A 168 GLU cc_start: 0.8388 (mm-30) cc_final: 0.8102 (mm-30) REVERT: A 173 LYS cc_start: 0.8619 (mmpt) cc_final: 0.8398 (mmmt) REVERT: A 204 LEU cc_start: 0.9050 (mt) cc_final: 0.8811 (mt) REVERT: A 208 TYR cc_start: 0.8016 (m-80) cc_final: 0.7756 (m-80) REVERT: A 250 ASN cc_start: 0.8012 (t0) cc_final: 0.7782 (t0) REVERT: A 253 HIS cc_start: 0.7730 (m90) cc_final: 0.6884 (m90) REVERT: A 257 TYR cc_start: 0.7935 (m-10) cc_final: 0.7674 (m-10) REVERT: A 285 LEU cc_start: 0.8510 (mt) cc_final: 0.8277 (mt) REVERT: A 293 GLU cc_start: 0.8439 (mm-30) cc_final: 0.7815 (mm-30) REVERT: A 301 GLN cc_start: 0.7713 (mp10) cc_final: 0.7357 (pm20) REVERT: A 332 CYS cc_start: 0.9174 (m) cc_final: 0.7759 (p) REVERT: A 340 GLN cc_start: 0.8696 (pp30) cc_final: 0.8466 (pp30) REVERT: A 341 GLU cc_start: 0.7822 (tt0) cc_final: 0.6965 (tp30) REVERT: A 345 ASN cc_start: 0.8332 (m-40) cc_final: 0.7841 (p0) REVERT: A 351 SER cc_start: 0.7037 (p) cc_final: 0.6228 (p) REVERT: A 355 PHE cc_start: 0.8752 (m-80) cc_final: 0.8527 (m-80) REVERT: A 367 PHE cc_start: 0.9089 (m-10) cc_final: 0.8651 (m-80) REVERT: A 369 PHE cc_start: 0.9189 (t80) cc_final: 0.8588 (t80) REVERT: A 387 ASN cc_start: 0.7181 (t0) cc_final: 0.6796 (t0) REVERT: A 412 GLN cc_start: 0.8739 (tt0) cc_final: 0.8368 (tt0) REVERT: A 414 PHE cc_start: 0.7806 (t80) cc_final: 0.7183 (t80) REVERT: A 423 HIS cc_start: 0.8058 (m-70) cc_final: 0.7446 (m-70) REVERT: A 424 ARG cc_start: 0.9225 (mtt-85) cc_final: 0.7925 (mtp85) REVERT: A 436 LEU cc_start: 0.8458 (tp) cc_final: 0.8081 (pp) REVERT: A 437 GLU cc_start: 0.8805 (tt0) cc_final: 0.7838 (tm-30) REVERT: A 438 ASP cc_start: 0.8773 (m-30) cc_final: 0.7855 (m-30) REVERT: A 472 PHE cc_start: 0.7799 (m-80) cc_final: 0.7139 (m-10) REVERT: A 473 GLU cc_start: 0.8163 (tt0) cc_final: 0.7670 (pp20) REVERT: A 478 MET cc_start: 0.7909 (mmp) cc_final: 0.7387 (mmm) REVERT: B 45 ASP cc_start: 0.8578 (m-30) cc_final: 0.8274 (m-30) REVERT: B 66 GLU cc_start: 0.8364 (pm20) cc_final: 0.7802 (pm20) REVERT: B 75 MET cc_start: 0.9251 (ptp) cc_final: 0.8927 (ptm) REVERT: B 77 LYS cc_start: 0.8385 (mttt) cc_final: 0.7803 (mttp) REVERT: B 88 MET cc_start: 0.8401 (tmm) cc_final: 0.8120 (tmm) REVERT: B 93 LYS cc_start: 0.9375 (mttt) cc_final: 0.8969 (mttm) REVERT: B 94 GLN cc_start: 0.8702 (tt0) cc_final: 0.7524 (mt0) REVERT: B 95 LEU cc_start: 0.9012 (mt) cc_final: 0.8805 (mt) REVERT: B 96 LEU cc_start: 0.9119 (mt) cc_final: 0.8701 (mt) REVERT: B 98 TYR cc_start: 0.8199 (m-10) cc_final: 0.7779 (m-80) REVERT: B 109 GLU cc_start: 0.8724 (pt0) cc_final: 0.7403 (tm-30) REVERT: B 110 LYS cc_start: 0.9203 (mtpp) cc_final: 0.8726 (pttt) REVERT: B 125 MET cc_start: 0.6953 (mmp) cc_final: 0.6389 (mmp) REVERT: B 128 LEU cc_start: 0.9086 (mt) cc_final: 0.8564 (pp) REVERT: B 137 GLU cc_start: 0.8316 (pt0) cc_final: 0.7927 (tm-30) REVERT: B 150 LYS cc_start: 0.8901 (mttp) cc_final: 0.8288 (mmtm) REVERT: B 171 ILE cc_start: 0.9152 (mt) cc_final: 0.8815 (tp) REVERT: B 173 ARG cc_start: 0.9187 (mmp80) cc_final: 0.8512 (mmm160) REVERT: B 176 HIS cc_start: 0.8000 (m90) cc_final: 0.6984 (m-70) REVERT: B 177 GLN cc_start: 0.9147 (pt0) cc_final: 0.8559 (pp30) REVERT: B 179 CYS cc_start: 0.8852 (t) cc_final: 0.8635 (t) REVERT: B 194 LEU cc_start: 0.7915 (mt) cc_final: 0.7269 (mt) REVERT: B 196 GLU cc_start: 0.7619 (mp0) cc_final: 0.6870 (mp0) REVERT: B 219 GLU cc_start: 0.8127 (mp0) cc_final: 0.7795 (mm-30) REVERT: B 239 GLU cc_start: 0.8650 (tt0) cc_final: 0.8071 (pt0) REVERT: B 240 CYS cc_start: 0.7873 (p) cc_final: 0.7147 (p) REVERT: B 244 MET cc_start: 0.8396 (ttp) cc_final: 0.7543 (mmp) REVERT: B 247 ARG cc_start: 0.8798 (ttm110) cc_final: 0.8088 (ttm110) REVERT: B 248 GLU cc_start: 0.7814 (mt-10) cc_final: 0.7580 (mt-10) REVERT: B 252 GLU cc_start: 0.8054 (pm20) cc_final: 0.7776 (pm20) REVERT: B 255 HIS cc_start: 0.8831 (t-90) cc_final: 0.8550 (t-90) REVERT: B 258 PHE cc_start: 0.8026 (m-10) cc_final: 0.7563 (m-80) REVERT: B 260 GLU cc_start: 0.8400 (mt-10) cc_final: 0.7790 (mm-30) REVERT: B 262 PHE cc_start: 0.7846 (t80) cc_final: 0.7296 (t80) REVERT: B 265 TYR cc_start: 0.8397 (m-10) cc_final: 0.7350 (m-80) REVERT: B 278 LYS cc_start: 0.8906 (ptpp) cc_final: 0.8656 (pttp) REVERT: B 285 MET cc_start: 0.9140 (mtt) cc_final: 0.7887 (mtp) REVERT: B 304 ASN cc_start: 0.8509 (m110) cc_final: 0.8237 (m-40) REVERT: B 311 MET cc_start: 0.9008 (mpp) cc_final: 0.8689 (mpp) REVERT: B 313 ASN cc_start: 0.8828 (m110) cc_final: 0.8541 (m110) REVERT: B 325 GLU cc_start: 0.8576 (pp20) cc_final: 0.8320 (pp20) REVERT: B 328 LYS cc_start: 0.9440 (tttt) cc_final: 0.8947 (pttm) REVERT: B 330 LEU cc_start: 0.9216 (tt) cc_final: 0.8870 (mt) REVERT: B 331 LYS cc_start: 0.8999 (mttt) cc_final: 0.7851 (pttm) REVERT: B 346 HIS cc_start: 0.9228 (m-70) cc_final: 0.8385 (m-70) REVERT: B 348 GLU cc_start: 0.8819 (mt-10) cc_final: 0.7861 (mp0) REVERT: B 349 GLU cc_start: 0.8953 (tt0) cc_final: 0.7796 (mp0) REVERT: B 352 ARG cc_start: 0.8883 (ttm-80) cc_final: 0.8382 (ttm-80) REVERT: B 353 ASN cc_start: 0.8884 (m-40) cc_final: 0.8678 (m-40) REVERT: B 354 ILE cc_start: 0.9271 (tt) cc_final: 0.8861 (pt) REVERT: B 355 ARG cc_start: 0.9209 (mtt180) cc_final: 0.8962 (mtt90) REVERT: B 357 GLN cc_start: 0.9151 (mt0) cc_final: 0.8536 (mm110) REVERT: B 361 LYS cc_start: 0.9281 (ptmt) cc_final: 0.8782 (pttp) REVERT: B 362 LEU cc_start: 0.8958 (mp) cc_final: 0.8687 (pp) REVERT: B 370 HIS cc_start: 0.8071 (m90) cc_final: 0.7540 (m90) REVERT: B 386 GLU cc_start: 0.9154 (pt0) cc_final: 0.8068 (pp20) REVERT: B 395 ASP cc_start: 0.6985 (m-30) cc_final: 0.6365 (m-30) REVERT: B 396 ASN cc_start: 0.8351 (t0) cc_final: 0.8103 (t0) REVERT: B 407 GLN cc_start: 0.8435 (mp-120) cc_final: 0.8079 (mm-40) REVERT: C 26 GLU cc_start: 0.9387 (mp0) cc_final: 0.9106 (mp0) REVERT: C 82 GLN cc_start: 0.8119 (mt0) cc_final: 0.7179 (mp10) REVERT: C 92 HIS cc_start: 0.8031 (m90) cc_final: 0.6737 (m-70) REVERT: C 104 CYS cc_start: 0.8417 (m) cc_final: 0.7003 (t) REVERT: C 121 ILE cc_start: 0.6198 (mm) cc_final: 0.5406 (mt) REVERT: C 156 LYS cc_start: 0.8106 (tmtt) cc_final: 0.7517 (ttpp) REVERT: C 166 MET cc_start: 0.6680 (mtp) cc_final: 0.6167 (mtp) REVERT: C 190 MET cc_start: 0.8117 (mtp) cc_final: 0.7610 (mtp) REVERT: C 191 ILE cc_start: 0.6631 (mt) cc_final: 0.6360 (mt) REVERT: C 202 LEU cc_start: 0.7063 (tp) cc_final: 0.6180 (tp) REVERT: C 224 TYR cc_start: 0.6822 (t80) cc_final: 0.6210 (t80) REVERT: C 225 LYS cc_start: 0.7273 (mttt) cc_final: 0.7013 (mttm) REVERT: C 227 TYR cc_start: 0.7921 (t80) cc_final: 0.6871 (t80) REVERT: C 239 GLN cc_start: 0.7711 (tp40) cc_final: 0.7363 (tt0) REVERT: C 260 TYR cc_start: 0.6649 (m-80) cc_final: 0.6430 (m-80) REVERT: C 286 PHE cc_start: 0.8474 (m-80) cc_final: 0.8141 (m-80) REVERT: C 292 MET cc_start: 0.2865 (mmp) cc_final: 0.2376 (mmp) REVERT: C 312 LYS cc_start: 0.7791 (mmmt) cc_final: 0.7488 (mmmm) REVERT: C 332 GLN cc_start: 0.9053 (mp10) cc_final: 0.8711 (pm20) REVERT: C 333 GLU cc_start: 0.8692 (pp20) cc_final: 0.8157 (pp20) REVERT: C 336 LYS cc_start: 0.8703 (ptpt) cc_final: 0.8259 (ptpp) REVERT: C 337 TYR cc_start: 0.9026 (m-80) cc_final: 0.7830 (m-80) REVERT: C 339 LEU cc_start: 0.9295 (tt) cc_final: 0.8911 (mt) REVERT: C 341 MET cc_start: 0.8653 (ptp) cc_final: 0.8254 (ptp) REVERT: C 359 SER cc_start: 0.6472 (m) cc_final: 0.5981 (t) REVERT: C 368 ASN cc_start: 0.8410 (p0) cc_final: 0.7562 (p0) REVERT: C 372 MET cc_start: 0.7388 (mmm) cc_final: 0.7171 (mmm) REVERT: C 408 MET cc_start: 0.6879 (mtt) cc_final: 0.5996 (mpp) REVERT: D 65 LEU cc_start: 0.9107 (mt) cc_final: 0.8879 (mt) REVERT: D 68 ASP cc_start: 0.8881 (m-30) cc_final: 0.8454 (m-30) REVERT: D 69 PHE cc_start: 0.8309 (t80) cc_final: 0.8040 (t80) REVERT: D 72 HIS cc_start: 0.8755 (m170) cc_final: 0.8442 (t-170) REVERT: D 73 LEU cc_start: 0.9093 (mt) cc_final: 0.8891 (mt) REVERT: D 75 ASN cc_start: 0.8160 (m110) cc_final: 0.7580 (m110) REVERT: D 93 GLN cc_start: 0.8059 (tm-30) cc_final: 0.7429 (tm-30) REVERT: D 95 ARG cc_start: 0.8214 (ptp-170) cc_final: 0.7839 (ptp-170) REVERT: D 99 PHE cc_start: 0.8604 (p90) cc_final: 0.7884 (p90) REVERT: D 127 LEU cc_start: 0.9489 (tp) cc_final: 0.9115 (tp) REVERT: D 139 TYR cc_start: 0.7824 (m-80) cc_final: 0.6679 (m-80) REVERT: D 143 TYR cc_start: 0.8668 (t80) cc_final: 0.7929 (t80) REVERT: D 144 LYS cc_start: 0.8341 (mttt) cc_final: 0.6141 (mtmt) REVERT: D 148 TYR cc_start: 0.8206 (m-10) cc_final: 0.7482 (m-10) REVERT: D 155 TYR cc_start: 0.8104 (m-80) cc_final: 0.7691 (m-80) REVERT: D 167 TYR cc_start: 0.7912 (m-10) cc_final: 0.7094 (m-80) REVERT: D 169 ASN cc_start: 0.8363 (m-40) cc_final: 0.7748 (m-40) REVERT: D 186 HIS cc_start: 0.8235 (m90) cc_final: 0.7997 (m-70) REVERT: D 195 LEU cc_start: 0.8829 (mt) cc_final: 0.8626 (mt) REVERT: D 218 HIS cc_start: 0.9050 (m90) cc_final: 0.8814 (m-70) REVERT: D 227 LYS cc_start: 0.7920 (tttt) cc_final: 0.7165 (ttpp) REVERT: D 231 HIS cc_start: 0.8580 (m170) cc_final: 0.7995 (m170) REVERT: D 235 LEU cc_start: 0.7924 (tp) cc_final: 0.7596 (tp) REVERT: D 257 GLN cc_start: 0.9125 (mp10) cc_final: 0.8594 (mp10) REVERT: D 265 GLU cc_start: 0.8808 (pp20) cc_final: 0.8369 (pp20) REVERT: D 266 LYS cc_start: 0.8408 (ptpp) cc_final: 0.8195 (pttp) REVERT: D 267 MET cc_start: 0.8433 (tpp) cc_final: 0.7786 (tpt) REVERT: D 302 ARG cc_start: 0.8290 (ttm110) cc_final: 0.7401 (mtm-85) REVERT: D 306 GLU cc_start: 0.8468 (mp0) cc_final: 0.7926 (mp0) REVERT: D 307 HIS cc_start: 0.7458 (t-90) cc_final: 0.6794 (t-90) REVERT: D 314 LYS cc_start: 0.9072 (mmmt) cc_final: 0.8744 (mmmt) REVERT: D 320 THR cc_start: 0.7257 (p) cc_final: 0.7021 (t) REVERT: D 328 LEU cc_start: 0.9664 (mm) cc_final: 0.9255 (mm) REVERT: D 329 GLU cc_start: 0.8889 (mt-10) cc_final: 0.8305 (mp0) REVERT: D 342 MET cc_start: 0.8436 (ttm) cc_final: 0.7251 (ttt) REVERT: D 360 HIS cc_start: 0.7758 (m90) cc_final: 0.7101 (m90) REVERT: D 367 LEU cc_start: 0.8643 (tt) cc_final: 0.8246 (tt) REVERT: D 372 LYS cc_start: 0.9405 (mttt) cc_final: 0.8652 (mmmm) REVERT: D 373 GLN cc_start: 0.8937 (tm-30) cc_final: 0.8287 (tm-30) REVERT: D 375 GLN cc_start: 0.9134 (pt0) cc_final: 0.8653 (pp30) REVERT: D 378 CYS cc_start: 0.9242 (m) cc_final: 0.8687 (m) REVERT: D 380 GLN cc_start: 0.8519 (mt0) cc_final: 0.8038 (mt0) REVERT: D 383 ASN cc_start: 0.9129 (m-40) cc_final: 0.8573 (m110) REVERT: D 384 LEU cc_start: 0.9197 (tt) cc_final: 0.7921 (tt) REVERT: D 387 LYS cc_start: 0.9066 (mttt) cc_final: 0.8344 (mtmm) REVERT: E 81 MET cc_start: 0.7584 (mmp) cc_final: 0.6684 (mmm) REVERT: E 117 MET cc_start: 0.8389 (tmm) cc_final: 0.7648 (tmm) REVERT: E 242 TRP cc_start: 0.7355 (t-100) cc_final: 0.6827 (t-100) REVERT: E 302 LYS cc_start: 0.8647 (mttm) cc_final: 0.8219 (mttt) REVERT: E 319 MET cc_start: 0.8321 (ptp) cc_final: 0.8116 (ptt) REVERT: E 326 LYS cc_start: 0.8536 (pptt) cc_final: 0.8016 (pptt) REVERT: F 62 GLU cc_start: 0.8163 (mt-10) cc_final: 0.7889 (pp20) REVERT: F 106 TYR cc_start: 0.8824 (m-10) cc_final: 0.8383 (m-10) REVERT: F 254 HIS cc_start: 0.8343 (m-70) cc_final: 0.8134 (m-70) REVERT: F 256 ILE cc_start: 0.8080 (mp) cc_final: 0.7712 (mp) REVERT: F 275 PHE cc_start: 0.7950 (t80) cc_final: 0.7357 (t80) REVERT: F 284 ASN cc_start: 0.7582 (m-40) cc_final: 0.7209 (t0) REVERT: F 295 ILE cc_start: 0.7662 (mt) cc_final: 0.7432 (mt) REVERT: F 309 PHE cc_start: 0.8550 (t80) cc_final: 0.8228 (t80) REVERT: F 314 ASP cc_start: 0.7470 (t0) cc_final: 0.7094 (t70) REVERT: G 14 GLN cc_start: 0.8865 (tm-30) cc_final: 0.8585 (tm-30) REVERT: G 35 LEU cc_start: 0.9261 (mt) cc_final: 0.9024 (mt) REVERT: G 47 LEU cc_start: 0.9437 (tt) cc_final: 0.9109 (mm) REVERT: G 49 LEU cc_start: 0.9578 (mm) cc_final: 0.9268 (mm) REVERT: G 53 GLN cc_start: 0.9138 (mp10) cc_final: 0.8308 (pp30) REVERT: G 111 ILE cc_start: 0.8756 (mm) cc_final: 0.8414 (mm) REVERT: G 118 LYS cc_start: 0.7915 (pttt) cc_final: 0.7673 (pttt) REVERT: G 121 GLU cc_start: 0.8487 (tm-30) cc_final: 0.8075 (tm-30) REVERT: G 130 ASP cc_start: 0.8823 (m-30) cc_final: 0.8344 (m-30) REVERT: G 131 LEU cc_start: 0.9401 (tt) cc_final: 0.9113 (tt) REVERT: G 148 ARG cc_start: 0.8532 (ttt-90) cc_final: 0.8043 (tmm-80) REVERT: G 150 GLN cc_start: 0.7847 (mt0) cc_final: 0.7366 (mp10) REVERT: G 152 LEU cc_start: 0.8298 (tp) cc_final: 0.8080 (tp) REVERT: G 161 ASP cc_start: 0.7425 (t0) cc_final: 0.7192 (t0) REVERT: G 162 ILE cc_start: 0.8282 (mm) cc_final: 0.7808 (tt) REVERT: G 194 ARG cc_start: 0.7844 (mtp180) cc_final: 0.7358 (ttp-170) REVERT: G 199 LYS cc_start: 0.7146 (tttt) cc_final: 0.6937 (tttt) REVERT: G 200 GLU cc_start: 0.7439 (mt-10) cc_final: 0.7087 (mt-10) REVERT: H 15 LYS cc_start: 0.8980 (tmtt) cc_final: 0.8763 (tptp) REVERT: H 22 ASN cc_start: 0.8547 (m-40) cc_final: 0.8120 (m-40) REVERT: H 24 GLU cc_start: 0.9336 (tm-30) cc_final: 0.8810 (tm-30) REVERT: H 58 LYS cc_start: 0.9044 (mmtp) cc_final: 0.8778 (mmmm) REVERT: H 90 TYR cc_start: 0.8890 (m-80) cc_final: 0.8307 (m-80) REVERT: H 97 GLN cc_start: 0.8541 (tp40) cc_final: 0.7957 (tm-30) REVERT: H 110 ARG cc_start: 0.8460 (ttp-110) cc_final: 0.8225 (ttp-110) REVERT: H 120 LEU cc_start: 0.9595 (tt) cc_final: 0.9338 (tt) REVERT: H 133 PHE cc_start: 0.9058 (t80) cc_final: 0.8390 (t80) REVERT: H 137 VAL cc_start: 0.8037 (m) cc_final: 0.7810 (p) REVERT: H 149 LEU cc_start: 0.9001 (mm) cc_final: 0.8764 (mm) REVERT: H 150 GLU cc_start: 0.9063 (pp20) cc_final: 0.8651 (pp20) REVERT: H 163 LEU cc_start: 0.8532 (mp) cc_final: 0.7995 (mp) REVERT: I 106 GLU cc_start: 0.6992 (mm-30) cc_final: 0.6734 (mm-30) REVERT: I 122 GLU cc_start: 0.8856 (pt0) cc_final: 0.8545 (pp20) REVERT: I 127 LYS cc_start: 0.9257 (tptp) cc_final: 0.8855 (tptp) REVERT: I 147 GLU cc_start: 0.7600 (tt0) cc_final: 0.6551 (pm20) REVERT: I 155 MET cc_start: 0.8678 (tpp) cc_final: 0.8397 (tpp) REVERT: I 190 LYS cc_start: 0.6643 (ptpt) cc_final: 0.6321 (mtmm) REVERT: I 297 LYS cc_start: 0.8093 (tmtt) cc_final: 0.7757 (tptp) REVERT: I 310 THR cc_start: 0.5946 (p) cc_final: 0.5391 (p) REVERT: I 319 TYR cc_start: 0.7831 (m-80) cc_final: 0.7526 (m-80) REVERT: I 430 CYS cc_start: 0.6838 (t) cc_final: 0.6597 (p) REVERT: I 511 MET cc_start: 0.5264 (tpt) cc_final: 0.4436 (tpt) REVERT: I 587 TYR cc_start: 0.7959 (m-80) cc_final: 0.7654 (m-80) REVERT: L 28 LYS cc_start: 0.8951 (mmpt) cc_final: 0.8612 (mmmt) REVERT: L 39 ASN cc_start: 0.8541 (m-40) cc_final: 0.8258 (m-40) REVERT: L 57 LEU cc_start: 0.8986 (mt) cc_final: 0.8742 (mt) REVERT: L 69 HIS cc_start: 0.7581 (t-90) cc_final: 0.6983 (t70) REVERT: L 118 MET cc_start: 0.8695 (tpt) cc_final: 0.8056 (tmm) REVERT: L 130 TYR cc_start: 0.8068 (t80) cc_final: 0.7737 (t80) REVERT: L 146 ILE cc_start: 0.8700 (mm) cc_final: 0.8441 (pt) REVERT: L 148 ARG cc_start: 0.8467 (ttp-170) cc_final: 0.7399 (tmm160) REVERT: L 160 HIS cc_start: 0.8801 (t-90) cc_final: 0.8294 (t70) REVERT: L 163 GLN cc_start: 0.8076 (pt0) cc_final: 0.7803 (pp30) REVERT: L 171 ARG cc_start: 0.8880 (mtm110) cc_final: 0.8558 (ptt180) REVERT: L 184 ARG cc_start: 0.9183 (tmt170) cc_final: 0.8642 (tpt90) REVERT: L 189 MET cc_start: 0.9347 (ptp) cc_final: 0.8716 (ptt) REVERT: L 191 MET cc_start: 0.9288 (mtm) cc_final: 0.8319 (tmm) REVERT: L 217 PHE cc_start: 0.9129 (m-80) cc_final: 0.8916 (m-80) REVERT: L 242 ASN cc_start: 0.8850 (m-40) cc_final: 0.8241 (t0) REVERT: L 247 ARG cc_start: 0.9102 (ttm170) cc_final: 0.8845 (ttp-170) REVERT: L 250 HIS cc_start: 0.8640 (t-90) cc_final: 0.8084 (t70) REVERT: L 279 MET cc_start: 0.7538 (ttp) cc_final: 0.7129 (ttp) REVERT: L 288 LEU cc_start: 0.8671 (tp) cc_final: 0.8374 (tp) REVERT: L 294 GLU cc_start: 0.8832 (pm20) cc_final: 0.8496 (pm20) REVERT: L 295 ASP cc_start: 0.8685 (m-30) cc_final: 0.8129 (t70) REVERT: L 301 LYS cc_start: 0.8672 (pttt) cc_final: 0.8429 (ptpt) REVERT: L 302 LEU cc_start: 0.9576 (mt) cc_final: 0.7886 (mt) REVERT: L 305 ARG cc_start: 0.8405 (mtt90) cc_final: 0.8055 (mtt180) REVERT: L 317 MET cc_start: 0.8893 (mmp) cc_final: 0.8171 (ptp) REVERT: L 354 ARG cc_start: 0.8860 (ttp-110) cc_final: 0.8600 (ttp-110) REVERT: L 358 GLU cc_start: 0.6986 (pp20) cc_final: 0.6376 (pp20) REVERT: L 364 ARG cc_start: 0.8403 (ttp80) cc_final: 0.7624 (ttp80) REVERT: L 367 LYS cc_start: 0.8978 (mmtt) cc_final: 0.8692 (mmtt) REVERT: L 387 TYR cc_start: 0.7617 (m-80) cc_final: 0.7399 (m-80) REVERT: L 393 ASP cc_start: 0.8348 (t0) cc_final: 0.7398 (m-30) REVERT: L 395 LYS cc_start: 0.9350 (mmpt) cc_final: 0.8942 (mmmm) REVERT: L 396 LEU cc_start: 0.8958 (mt) cc_final: 0.8418 (mm) REVERT: L 397 LYS cc_start: 0.8503 (tptt) cc_final: 0.8026 (mmmt) REVERT: L 414 LYS cc_start: 0.9118 (mmmt) cc_final: 0.8767 (mmtt) REVERT: L 448 ASP cc_start: 0.7723 (t0) cc_final: 0.7357 (t0) REVERT: L 451 GLU cc_start: 0.9037 (pt0) cc_final: 0.8671 (pt0) REVERT: L 452 LYS cc_start: 0.9206 (mmtt) cc_final: 0.8934 (mmtt) REVERT: L 454 MET cc_start: 0.8102 (ppp) cc_final: 0.7876 (ppp) REVERT: L 474 PHE cc_start: 0.8401 (m-80) cc_final: 0.8089 (m-80) REVERT: L 475 ARG cc_start: 0.9037 (ttt180) cc_final: 0.8271 (tpp80) REVERT: L 477 MET cc_start: 0.8906 (tmm) cc_final: 0.8187 (tmm) REVERT: L 484 MET cc_start: 0.8079 (mtm) cc_final: 0.7841 (tpp) REVERT: L 488 ARG cc_start: 0.8860 (mtt180) cc_final: 0.8623 (mtt180) REVERT: L 521 LYS cc_start: 0.6893 (ptpt) cc_final: 0.6624 (mtpt) REVERT: L 522 CYS cc_start: 0.7957 (t) cc_final: 0.7094 (m) REVERT: L 533 GLU cc_start: 0.7463 (tt0) cc_final: 0.7150 (tp30) REVERT: L 534 ILE cc_start: 0.8057 (tt) cc_final: 0.7509 (tp) REVERT: L 552 HIS cc_start: 0.5851 (m-70) cc_final: 0.5289 (m90) REVERT: L 554 MET cc_start: 0.7232 (mmp) cc_final: 0.6722 (tpp) REVERT: L 592 LEU cc_start: 0.8309 (tt) cc_final: 0.7976 (mm) REVERT: L 603 MET cc_start: 0.7861 (ptm) cc_final: 0.7482 (ptm) REVERT: L 625 ARG cc_start: 0.8237 (mmp-170) cc_final: 0.7301 (mmp80) REVERT: L 657 HIS cc_start: 0.8032 (p-80) cc_final: 0.7531 (p-80) REVERT: L 670 HIS cc_start: 0.8273 (m-70) cc_final: 0.7226 (m-70) REVERT: L 673 LYS cc_start: 0.8436 (tptt) cc_final: 0.8085 (tptt) REVERT: L 717 MET cc_start: 0.0020 (ttt) cc_final: -0.0409 (ttt) REVERT: M 46 LYS cc_start: 0.8445 (tttp) cc_final: 0.8093 (tmtt) REVERT: M 74 LEU cc_start: 0.9177 (tp) cc_final: 0.8844 (tp) REVERT: M 77 VAL cc_start: 0.5995 (p) cc_final: 0.5597 (p) REVERT: M 96 MET cc_start: 0.6361 (ptp) cc_final: 0.5998 (ptp) REVERT: M 118 GLN cc_start: 0.8804 (pp30) cc_final: 0.8426 (pp30) REVERT: M 149 LYS cc_start: 0.9166 (tttm) cc_final: 0.8667 (tptp) REVERT: M 361 PHE cc_start: 0.8248 (m-80) cc_final: 0.7812 (m-80) REVERT: M 434 MET cc_start: -0.0387 (tpt) cc_final: -0.4824 (mtm) REVERT: M 442 TYR cc_start: 0.6899 (t80) cc_final: 0.6683 (t80) REVERT: M 511 MET cc_start: 0.6040 (mmm) cc_final: 0.5825 (tpp) REVERT: R 36 ASP cc_start: 0.7429 (m-30) cc_final: 0.7172 (m-30) REVERT: R 50 MET cc_start: 0.7251 (ptt) cc_final: 0.6819 (ptt) REVERT: R 79 PHE cc_start: 0.7551 (m-80) cc_final: 0.7324 (m-80) REVERT: R 91 ARG cc_start: 0.7230 (mtt90) cc_final: 0.6620 (mtt90) outliers start: 1 outliers final: 0 residues processed: 1074 average time/residue: 0.2581 time to fit residues: 437.2375 Evaluate side-chains 978 residues out of total 4113 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 978 time to evaluate : 1.388 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 457 random chunks: chunk 90 optimal weight: 2.9990 chunk 194 optimal weight: 7.9990 chunk 298 optimal weight: 0.6980 chunk 31 optimal weight: 0.6980 chunk 280 optimal weight: 0.9980 chunk 359 optimal weight: 0.8980 chunk 295 optimal weight: 6.9990 chunk 19 optimal weight: 3.9990 chunk 356 optimal weight: 0.0030 chunk 456 optimal weight: 3.9990 chunk 98 optimal weight: 1.9990 overall best weight: 0.6590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 106 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 207 HIS A 501 HIS ** B 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 284 ASN ** B 413 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 435 ASN ** C 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 54 HIS C 136 ASN ** C 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 232 HIS ** F 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 93 GLN G 175 HIS H 23 GLN I 150 GLN I 306 HIS ** M 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 76 ASN N 40 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4725 r_free = 0.4725 target = 0.198142 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.4238 r_free = 0.4238 target = 0.157855 restraints weight = 88415.377| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.4309 r_free = 0.4309 target = 0.163760 restraints weight = 56343.729| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.4359 r_free = 0.4359 target = 0.167984 restraints weight = 39662.325| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 31)----------------| | r_work = 0.4395 r_free = 0.4395 target = 0.171135 restraints weight = 29832.171| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.4424 r_free = 0.4424 target = 0.173556 restraints weight = 23506.105| |-----------------------------------------------------------------------------| r_work (final): 0.4421 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6298 moved from start: 0.5628 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.090 38028 Z= 0.144 Angle : 0.686 12.876 51372 Z= 0.352 Chirality : 0.044 0.397 5749 Planarity : 0.005 0.181 6583 Dihedral : 4.647 29.358 5047 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 16.49 Ramachandran Plot: Outliers : 0.35 % Allowed : 6.70 % Favored : 92.95 % Rotamer: Outliers : 0.02 % Allowed : 0.93 % Favored : 99.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.28 (0.12), residues: 4597 helix: 0.83 (0.10), residues: 2683 sheet: -0.54 (0.24), residues: 404 loop : -1.90 (0.16), residues: 1510 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.016 0.001 ARG D 347 TYR 0.024 0.002 TYR F 105 PHE 0.027 0.002 PHE G 15 TRP 0.037 0.002 TRP A 166 HIS 0.008 0.001 HIS D 307 Details of bonding type rmsd covalent geometry : bond 0.00311 (38016) covalent geometry : angle 0.68615 (51366) hydrogen bonds : bond 0.03869 ( 2146) hydrogen bonds : angle 4.62997 ( 6282) metal coordination : bond 0.00701 ( 12) metal coordination : angle 1.07143 ( 6) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1098 residues out of total 4113 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1097 time to evaluate : 1.400 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: A 83 ASP cc_start: 0.6890 (t0) cc_final: 0.6523 (t0) REVERT: A 95 MET cc_start: 0.5872 (pmm) cc_final: 0.5208 (ptm) REVERT: A 102 PHE cc_start: 0.7559 (t80) cc_final: 0.6721 (t80) REVERT: A 117 MET cc_start: 0.8979 (mtt) cc_final: 0.8197 (mtt) REVERT: A 133 GLU cc_start: 0.8290 (mp0) cc_final: 0.7824 (mp0) REVERT: A 136 ARG cc_start: 0.9204 (ptt180) cc_final: 0.8190 (ttp80) REVERT: A 168 GLU cc_start: 0.8373 (mm-30) cc_final: 0.8125 (mm-30) REVERT: A 253 HIS cc_start: 0.7583 (m90) cc_final: 0.6942 (m90) REVERT: A 257 TYR cc_start: 0.7952 (m-10) cc_final: 0.7682 (m-10) REVERT: A 285 LEU cc_start: 0.8492 (mt) cc_final: 0.8259 (mt) REVERT: A 293 GLU cc_start: 0.8423 (mm-30) cc_final: 0.7796 (mm-30) REVERT: A 294 LEU cc_start: 0.8754 (tp) cc_final: 0.8530 (tp) REVERT: A 301 GLN cc_start: 0.7792 (mp10) cc_final: 0.7394 (pm20) REVERT: A 328 TYR cc_start: 0.8515 (m-10) cc_final: 0.8055 (m-10) REVERT: A 332 CYS cc_start: 0.9167 (m) cc_final: 0.7725 (p) REVERT: A 340 GLN cc_start: 0.8682 (pp30) cc_final: 0.8436 (pp30) REVERT: A 341 GLU cc_start: 0.7647 (tt0) cc_final: 0.7036 (tp30) REVERT: A 345 ASN cc_start: 0.8334 (m-40) cc_final: 0.7781 (p0) REVERT: A 351 SER cc_start: 0.7054 (p) cc_final: 0.6316 (p) REVERT: A 355 PHE cc_start: 0.8720 (m-80) cc_final: 0.8509 (m-80) REVERT: A 367 PHE cc_start: 0.9095 (m-10) cc_final: 0.8644 (m-80) REVERT: A 369 PHE cc_start: 0.9156 (t80) cc_final: 0.8614 (t80) REVERT: A 387 ASN cc_start: 0.7019 (t0) cc_final: 0.6560 (t0) REVERT: A 412 GLN cc_start: 0.8680 (tt0) cc_final: 0.8441 (tt0) REVERT: A 414 PHE cc_start: 0.7726 (t80) cc_final: 0.7056 (t80) REVERT: A 423 HIS cc_start: 0.8118 (m-70) cc_final: 0.7861 (m-70) REVERT: A 424 ARG cc_start: 0.9249 (mtt-85) cc_final: 0.7964 (mtp85) REVERT: A 436 LEU cc_start: 0.8521 (tp) cc_final: 0.8150 (pp) REVERT: A 437 GLU cc_start: 0.8814 (tt0) cc_final: 0.7883 (tm-30) REVERT: A 438 ASP cc_start: 0.8783 (m-30) cc_final: 0.7847 (m-30) REVERT: A 463 ARG cc_start: 0.7678 (tmm160) cc_final: 0.6679 (tmm160) REVERT: A 472 PHE cc_start: 0.7799 (m-80) cc_final: 0.7133 (m-10) REVERT: A 473 GLU cc_start: 0.8235 (tt0) cc_final: 0.7757 (pp20) REVERT: A 478 MET cc_start: 0.7935 (mmp) cc_final: 0.7403 (mmm) REVERT: B 45 ASP cc_start: 0.8563 (m-30) cc_final: 0.8276 (m-30) REVERT: B 66 GLU cc_start: 0.8395 (pm20) cc_final: 0.7912 (pm20) REVERT: B 75 MET cc_start: 0.9349 (ptp) cc_final: 0.8781 (ptm) REVERT: B 77 LYS cc_start: 0.8418 (mttt) cc_final: 0.7788 (mttp) REVERT: B 88 MET cc_start: 0.8410 (tmm) cc_final: 0.8097 (tmm) REVERT: B 90 ASN cc_start: 0.8812 (m110) cc_final: 0.8271 (m110) REVERT: B 94 GLN cc_start: 0.8731 (tt0) cc_final: 0.7531 (mt0) REVERT: B 96 LEU cc_start: 0.9072 (mt) cc_final: 0.8752 (mt) REVERT: B 98 TYR cc_start: 0.8274 (m-10) cc_final: 0.7760 (m-80) REVERT: B 109 GLU cc_start: 0.8678 (pt0) cc_final: 0.7530 (pp20) REVERT: B 110 LYS cc_start: 0.9202 (mtpp) cc_final: 0.8710 (pttt) REVERT: B 118 TYR cc_start: 0.8042 (t80) cc_final: 0.7835 (t80) REVERT: B 125 MET cc_start: 0.6728 (mmp) cc_final: 0.6381 (mmp) REVERT: B 128 LEU cc_start: 0.9083 (mt) cc_final: 0.8874 (pp) REVERT: B 150 LYS cc_start: 0.8894 (mttp) cc_final: 0.8268 (mmtm) REVERT: B 168 LEU cc_start: 0.8530 (tp) cc_final: 0.8193 (tp) REVERT: B 171 ILE cc_start: 0.9152 (mt) cc_final: 0.8793 (tp) REVERT: B 173 ARG cc_start: 0.9093 (mmp80) cc_final: 0.8248 (mmm160) REVERT: B 176 HIS cc_start: 0.8090 (m90) cc_final: 0.6994 (m90) REVERT: B 177 GLN cc_start: 0.9159 (pt0) cc_final: 0.8543 (pp30) REVERT: B 194 LEU cc_start: 0.7922 (mt) cc_final: 0.7306 (mt) REVERT: B 212 LYS cc_start: 0.9141 (mppt) cc_final: 0.8769 (ptpp) REVERT: B 239 GLU cc_start: 0.8637 (tt0) cc_final: 0.8043 (pt0) REVERT: B 244 MET cc_start: 0.8381 (ttp) cc_final: 0.7307 (tmm) REVERT: B 247 ARG cc_start: 0.8804 (ttm110) cc_final: 0.8334 (ttm110) REVERT: B 248 GLU cc_start: 0.7863 (mt-10) cc_final: 0.6750 (mt-10) REVERT: B 252 GLU cc_start: 0.8027 (pm20) cc_final: 0.7756 (pm20) REVERT: B 255 HIS cc_start: 0.8789 (t-90) cc_final: 0.8529 (t-90) REVERT: B 258 PHE cc_start: 0.7986 (m-10) cc_final: 0.7528 (m-80) REVERT: B 260 GLU cc_start: 0.8428 (mt-10) cc_final: 0.7726 (mm-30) REVERT: B 262 PHE cc_start: 0.7736 (t80) cc_final: 0.7246 (t80) REVERT: B 265 TYR cc_start: 0.8374 (m-10) cc_final: 0.7310 (m-80) REVERT: B 278 LYS cc_start: 0.8918 (ptpp) cc_final: 0.8588 (pttp) REVERT: B 281 VAL cc_start: 0.8629 (m) cc_final: 0.8039 (m) REVERT: B 284 ASN cc_start: 0.8916 (OUTLIER) cc_final: 0.8379 (t0) REVERT: B 285 MET cc_start: 0.8399 (mtt) cc_final: 0.7442 (mtp) REVERT: B 294 PHE cc_start: 0.7973 (m-10) cc_final: 0.7704 (m-10) REVERT: B 304 ASN cc_start: 0.8361 (m110) cc_final: 0.8065 (m-40) REVERT: B 311 MET cc_start: 0.8942 (mpp) cc_final: 0.8567 (mpp) REVERT: B 313 ASN cc_start: 0.8848 (m110) cc_final: 0.8548 (m110) REVERT: B 325 GLU cc_start: 0.8616 (pp20) cc_final: 0.8329 (pp20) REVERT: B 326 PHE cc_start: 0.8715 (t80) cc_final: 0.8308 (t80) REVERT: B 327 GLU cc_start: 0.8918 (tp30) cc_final: 0.8247 (tp30) REVERT: B 328 LYS cc_start: 0.9456 (tttt) cc_final: 0.8854 (pttm) REVERT: B 330 LEU cc_start: 0.9251 (tt) cc_final: 0.8902 (mt) REVERT: B 331 LYS cc_start: 0.9209 (mttt) cc_final: 0.8204 (pttm) REVERT: B 343 ILE cc_start: 0.8387 (mt) cc_final: 0.7886 (pt) REVERT: B 346 HIS cc_start: 0.9180 (m-70) cc_final: 0.8329 (m-70) REVERT: B 348 GLU cc_start: 0.8809 (mt-10) cc_final: 0.7842 (mp0) REVERT: B 349 GLU cc_start: 0.8934 (tt0) cc_final: 0.7746 (mp0) REVERT: B 352 ARG cc_start: 0.8861 (ttm-80) cc_final: 0.8346 (ttm-80) REVERT: B 353 ASN cc_start: 0.8855 (m-40) cc_final: 0.8624 (m-40) REVERT: B 354 ILE cc_start: 0.9222 (tt) cc_final: 0.8796 (pt) REVERT: B 355 ARG cc_start: 0.9202 (mtt180) cc_final: 0.8941 (mtt90) REVERT: B 357 GLN cc_start: 0.9223 (mt0) cc_final: 0.8530 (mm110) REVERT: B 359 LEU cc_start: 0.9206 (tp) cc_final: 0.8886 (pp) REVERT: B 361 LYS cc_start: 0.9252 (ptmt) cc_final: 0.8763 (pttp) REVERT: B 362 LEU cc_start: 0.8987 (mp) cc_final: 0.8777 (pp) REVERT: B 370 HIS cc_start: 0.8069 (m90) cc_final: 0.7366 (m90) REVERT: B 386 GLU cc_start: 0.9154 (pt0) cc_final: 0.8039 (pp20) REVERT: B 395 ASP cc_start: 0.6953 (m-30) cc_final: 0.6355 (m-30) REVERT: B 396 ASN cc_start: 0.8334 (t0) cc_final: 0.8085 (t0) REVERT: B 407 GLN cc_start: 0.8429 (mp-120) cc_final: 0.8076 (mm-40) REVERT: C 82 GLN cc_start: 0.8246 (mt0) cc_final: 0.7666 (mp10) REVERT: C 92 HIS cc_start: 0.7830 (m90) cc_final: 0.6804 (m-70) REVERT: C 104 CYS cc_start: 0.8447 (m) cc_final: 0.7030 (t) REVERT: C 121 ILE cc_start: 0.6096 (mm) cc_final: 0.5262 (mt) REVERT: C 156 LYS cc_start: 0.8124 (tmtt) cc_final: 0.7547 (ttpp) REVERT: C 166 MET cc_start: 0.7252 (mtp) cc_final: 0.6584 (mtp) REVERT: C 187 TYR cc_start: 0.6565 (m-80) cc_final: 0.6244 (m-80) REVERT: C 190 MET cc_start: 0.8132 (mtp) cc_final: 0.7587 (mtp) REVERT: C 191 ILE cc_start: 0.6694 (mt) cc_final: 0.6414 (mt) REVERT: C 202 LEU cc_start: 0.7086 (tp) cc_final: 0.6273 (tp) REVERT: C 224 TYR cc_start: 0.6821 (t80) cc_final: 0.6169 (t80) REVERT: C 227 TYR cc_start: 0.7908 (t80) cc_final: 0.6922 (t80) REVERT: C 239 GLN cc_start: 0.7733 (tp40) cc_final: 0.7381 (tt0) REVERT: C 260 TYR cc_start: 0.6664 (m-80) cc_final: 0.6383 (m-80) REVERT: C 286 PHE cc_start: 0.8481 (m-80) cc_final: 0.8144 (m-80) REVERT: C 292 MET cc_start: 0.2225 (mmp) cc_final: 0.1673 (mmp) REVERT: C 332 GLN cc_start: 0.9057 (mp10) cc_final: 0.8709 (pm20) REVERT: C 333 GLU cc_start: 0.8720 (pp20) cc_final: 0.8172 (pp20) REVERT: C 336 LYS cc_start: 0.8703 (ptpt) cc_final: 0.8250 (ptpp) REVERT: C 337 TYR cc_start: 0.9041 (m-80) cc_final: 0.7817 (m-80) REVERT: C 339 LEU cc_start: 0.9293 (tt) cc_final: 0.8903 (mt) REVERT: C 341 MET cc_start: 0.8641 (ptp) cc_final: 0.8257 (ptp) REVERT: C 352 ASN cc_start: 0.8752 (t0) cc_final: 0.8526 (t0) REVERT: C 357 MET cc_start: 0.6287 (tpt) cc_final: 0.5762 (tpp) REVERT: C 359 SER cc_start: 0.6175 (m) cc_final: 0.5521 (t) REVERT: C 368 ASN cc_start: 0.8162 (p0) cc_final: 0.7412 (p0) REVERT: C 372 MET cc_start: 0.7339 (mmm) cc_final: 0.7131 (mmm) REVERT: C 378 GLN cc_start: 0.8422 (mt0) cc_final: 0.8166 (mm-40) REVERT: D 65 LEU cc_start: 0.9099 (mt) cc_final: 0.8670 (tp) REVERT: D 68 ASP cc_start: 0.8884 (m-30) cc_final: 0.8460 (m-30) REVERT: D 72 HIS cc_start: 0.8771 (m170) cc_final: 0.8461 (t-170) REVERT: D 75 ASN cc_start: 0.8143 (m110) cc_final: 0.7554 (m110) REVERT: D 93 GLN cc_start: 0.7644 (tm-30) cc_final: 0.6360 (mm-40) REVERT: D 95 ARG cc_start: 0.8240 (ptp-170) cc_final: 0.7838 (ptp-170) REVERT: D 99 PHE cc_start: 0.8564 (p90) cc_final: 0.7815 (p90) REVERT: D 116 LYS cc_start: 0.8905 (mmmt) cc_final: 0.8696 (mmmt) REVERT: D 127 LEU cc_start: 0.9486 (tp) cc_final: 0.9104 (tp) REVERT: D 139 TYR cc_start: 0.7833 (m-80) cc_final: 0.6890 (m-80) REVERT: D 143 TYR cc_start: 0.8766 (t80) cc_final: 0.8238 (t80) REVERT: D 144 LYS cc_start: 0.8350 (mttt) cc_final: 0.6181 (ptpt) REVERT: D 148 TYR cc_start: 0.8154 (m-80) cc_final: 0.7484 (m-10) REVERT: D 155 TYR cc_start: 0.8105 (m-80) cc_final: 0.7696 (m-80) REVERT: D 167 TYR cc_start: 0.7822 (m-10) cc_final: 0.7049 (m-80) REVERT: D 169 ASN cc_start: 0.8398 (m-40) cc_final: 0.8030 (m-40) REVERT: D 186 HIS cc_start: 0.8249 (m90) cc_final: 0.8017 (m-70) REVERT: D 195 LEU cc_start: 0.8843 (mt) cc_final: 0.8600 (mt) REVERT: D 200 LYS cc_start: 0.7904 (tppt) cc_final: 0.7681 (tppt) REVERT: D 218 HIS cc_start: 0.9040 (m90) cc_final: 0.8806 (m-70) REVERT: D 227 LYS cc_start: 0.7891 (tttt) cc_final: 0.6982 (tppt) REVERT: D 231 HIS cc_start: 0.8665 (m170) cc_final: 0.7900 (m170) REVERT: D 257 GLN cc_start: 0.9117 (mp10) cc_final: 0.8603 (mp10) REVERT: D 265 GLU cc_start: 0.8805 (pp20) cc_final: 0.8388 (pp20) REVERT: D 267 MET cc_start: 0.8412 (tpp) cc_final: 0.7743 (tpt) REVERT: D 300 LEU cc_start: 0.7202 (tp) cc_final: 0.6954 (tp) REVERT: D 301 ASP cc_start: 0.8468 (t0) cc_final: 0.8183 (t0) REVERT: D 306 GLU cc_start: 0.8913 (mp0) cc_final: 0.8689 (mp0) REVERT: D 307 HIS cc_start: 0.7435 (t-90) cc_final: 0.6938 (t-90) REVERT: D 328 LEU cc_start: 0.9666 (mm) cc_final: 0.9275 (mm) REVERT: D 329 GLU cc_start: 0.8868 (mt-10) cc_final: 0.8278 (mp0) REVERT: D 337 LYS cc_start: 0.8544 (mmmm) cc_final: 0.8279 (tppp) REVERT: D 347 ARG cc_start: 0.7330 (ptt90) cc_final: 0.6954 (ptt90) REVERT: D 360 HIS cc_start: 0.7774 (m90) cc_final: 0.7419 (m90) REVERT: D 367 LEU cc_start: 0.8642 (tt) cc_final: 0.8263 (tt) REVERT: D 372 LYS cc_start: 0.9410 (mttt) cc_final: 0.8577 (mmmm) REVERT: D 373 GLN cc_start: 0.8962 (tm-30) cc_final: 0.8147 (tm-30) REVERT: D 375 GLN cc_start: 0.9147 (pt0) cc_final: 0.8713 (pp30) REVERT: D 376 SER cc_start: 0.8446 (t) cc_final: 0.7760 (p) REVERT: D 378 CYS cc_start: 0.9249 (m) cc_final: 0.8703 (m) REVERT: D 380 GLN cc_start: 0.8509 (mt0) cc_final: 0.8020 (mt0) REVERT: D 382 ASN cc_start: 0.9155 (m110) cc_final: 0.8948 (m110) REVERT: D 383 ASN cc_start: 0.9123 (m-40) cc_final: 0.8517 (m110) REVERT: D 384 LEU cc_start: 0.9181 (tt) cc_final: 0.7844 (tt) REVERT: D 386 GLU cc_start: 0.8022 (mt-10) cc_final: 0.7360 (mt-10) REVERT: D 387 LYS cc_start: 0.9088 (mttt) cc_final: 0.8358 (mtmm) REVERT: E 45 TRP cc_start: 0.6801 (p90) cc_final: 0.6411 (p90) REVERT: E 81 MET cc_start: 0.7831 (mmp) cc_final: 0.7194 (mmm) REVERT: E 117 MET cc_start: 0.8382 (tmm) cc_final: 0.7644 (tmm) REVERT: E 134 ILE cc_start: 0.8698 (pt) cc_final: 0.8469 (pt) REVERT: E 242 TRP cc_start: 0.7336 (t-100) cc_final: 0.6837 (t-100) REVERT: E 245 TYR cc_start: 0.6940 (t80) cc_final: 0.6331 (t80) REVERT: E 302 LYS cc_start: 0.8713 (mttm) cc_final: 0.8249 (mttt) REVERT: E 308 CYS cc_start: 0.8259 (t) cc_final: 0.8048 (t) REVERT: E 319 MET cc_start: 0.8328 (ptp) cc_final: 0.8056 (ptt) REVERT: F 62 GLU cc_start: 0.8165 (mt-10) cc_final: 0.7898 (pp20) REVERT: F 243 LYS cc_start: 0.8978 (ptpp) cc_final: 0.8760 (ptpp) REVERT: F 256 ILE cc_start: 0.8105 (mp) cc_final: 0.7894 (mp) REVERT: F 258 ARG cc_start: 0.6093 (ttp80) cc_final: 0.5645 (ttp80) REVERT: F 275 PHE cc_start: 0.8005 (t80) cc_final: 0.7501 (t80) REVERT: F 284 ASN cc_start: 0.7568 (m-40) cc_final: 0.7224 (t0) REVERT: F 295 ILE cc_start: 0.7711 (mt) cc_final: 0.7420 (mt) REVERT: F 309 PHE cc_start: 0.8573 (t80) cc_final: 0.8218 (t80) REVERT: F 314 ASP cc_start: 0.7506 (t0) cc_final: 0.7107 (t70) REVERT: G 14 GLN cc_start: 0.8894 (tm-30) cc_final: 0.8617 (tm-30) REVERT: G 47 LEU cc_start: 0.9419 (tt) cc_final: 0.9111 (mm) REVERT: G 49 LEU cc_start: 0.9598 (mm) cc_final: 0.9296 (mm) REVERT: G 53 GLN cc_start: 0.9119 (mp10) cc_final: 0.8278 (pp30) REVERT: G 87 GLU cc_start: 0.7769 (tp30) cc_final: 0.7175 (tp30) REVERT: G 111 ILE cc_start: 0.8806 (mm) cc_final: 0.8568 (mm) REVERT: G 121 GLU cc_start: 0.8482 (tm-30) cc_final: 0.8078 (tm-30) REVERT: G 126 ARG cc_start: 0.8540 (mmm160) cc_final: 0.8053 (mmm160) REVERT: G 130 ASP cc_start: 0.8811 (m-30) cc_final: 0.8385 (m-30) REVERT: G 131 LEU cc_start: 0.9426 (tt) cc_final: 0.9127 (tt) REVERT: G 148 ARG cc_start: 0.8611 (ttt-90) cc_final: 0.7917 (ptm160) REVERT: G 150 GLN cc_start: 0.7876 (mt0) cc_final: 0.7387 (mp10) REVERT: G 152 LEU cc_start: 0.8220 (tp) cc_final: 0.7914 (tp) REVERT: G 162 ILE cc_start: 0.8316 (mm) cc_final: 0.7852 (tt) REVERT: G 194 ARG cc_start: 0.7845 (mtp180) cc_final: 0.7355 (ttp-170) REVERT: G 199 LYS cc_start: 0.7122 (tttt) cc_final: 0.6920 (tttt) REVERT: G 200 GLU cc_start: 0.7436 (mt-10) cc_final: 0.7117 (mt-10) REVERT: H 15 LYS cc_start: 0.8984 (tmtt) cc_final: 0.8766 (tptp) REVERT: H 22 ASN cc_start: 0.8556 (m-40) cc_final: 0.8124 (m-40) REVERT: H 24 GLU cc_start: 0.9339 (tm-30) cc_final: 0.8754 (tm-30) REVERT: H 58 LYS cc_start: 0.9035 (mmtp) cc_final: 0.8740 (mmmm) REVERT: H 90 TYR cc_start: 0.8904 (m-80) cc_final: 0.8293 (m-80) REVERT: H 97 GLN cc_start: 0.8550 (tp40) cc_final: 0.8001 (tm-30) REVERT: H 110 ARG cc_start: 0.8456 (ttp-110) cc_final: 0.8201 (ttp-110) REVERT: H 120 LEU cc_start: 0.9527 (tt) cc_final: 0.9262 (tt) REVERT: H 133 PHE cc_start: 0.9057 (t80) cc_final: 0.8312 (t80) REVERT: H 137 VAL cc_start: 0.8051 (m) cc_final: 0.7820 (p) REVERT: H 163 LEU cc_start: 0.8549 (mp) cc_final: 0.7991 (mp) REVERT: H 203 TYR cc_start: 0.6369 (m-10) cc_final: 0.6089 (m-10) REVERT: I 106 GLU cc_start: 0.6971 (mm-30) cc_final: 0.6692 (mm-30) REVERT: I 122 GLU cc_start: 0.8853 (pt0) cc_final: 0.8559 (pp20) REVERT: I 127 LYS cc_start: 0.9269 (tptp) cc_final: 0.8847 (tptp) REVERT: I 147 GLU cc_start: 0.7573 (tt0) cc_final: 0.6879 (pm20) REVERT: I 149 LYS cc_start: 0.8455 (tttt) cc_final: 0.8139 (tptm) REVERT: I 155 MET cc_start: 0.8660 (tpp) cc_final: 0.8378 (tpp) REVERT: I 268 MET cc_start: 0.5749 (mmp) cc_final: 0.5059 (ttt) REVERT: I 269 MET cc_start: 0.7779 (mpp) cc_final: 0.7481 (mpp) REVERT: I 297 LYS cc_start: 0.8043 (tmtt) cc_final: 0.7718 (tptp) REVERT: I 319 TYR cc_start: 0.7276 (m-80) cc_final: 0.6991 (m-80) REVERT: I 430 CYS cc_start: 0.6840 (t) cc_final: 0.6542 (t) REVERT: I 511 MET cc_start: 0.5611 (tpt) cc_final: 0.4937 (tpt) REVERT: I 587 TYR cc_start: 0.7934 (m-80) cc_final: 0.7678 (m-80) REVERT: L 28 LYS cc_start: 0.8969 (mmpt) cc_final: 0.8567 (mmmt) REVERT: L 39 ASN cc_start: 0.8282 (m-40) cc_final: 0.7829 (m110) REVERT: L 57 LEU cc_start: 0.8977 (mt) cc_final: 0.8736 (mt) REVERT: L 69 HIS cc_start: 0.7555 (t-90) cc_final: 0.6946 (t70) REVERT: L 118 MET cc_start: 0.8693 (tpt) cc_final: 0.8059 (tmm) REVERT: L 127 ASP cc_start: 0.8927 (t0) cc_final: 0.8716 (t0) REVERT: L 130 TYR cc_start: 0.8093 (t80) cc_final: 0.7761 (t80) REVERT: L 146 ILE cc_start: 0.8673 (mm) cc_final: 0.8421 (pt) REVERT: L 148 ARG cc_start: 0.8355 (ttp-170) cc_final: 0.7422 (tmm160) REVERT: L 160 HIS cc_start: 0.8788 (t-90) cc_final: 0.8292 (t70) REVERT: L 163 GLN cc_start: 0.8073 (pt0) cc_final: 0.7785 (pp30) REVERT: L 171 ARG cc_start: 0.8933 (mtm110) cc_final: 0.8555 (ptt180) REVERT: L 184 ARG cc_start: 0.9176 (tmt170) cc_final: 0.8623 (tpt90) REVERT: L 188 GLN cc_start: 0.9104 (tp40) cc_final: 0.8140 (tp-100) REVERT: L 189 MET cc_start: 0.9158 (ptp) cc_final: 0.8704 (ptp) REVERT: L 191 MET cc_start: 0.9213 (mtm) cc_final: 0.8658 (ptp) REVERT: L 217 PHE cc_start: 0.9088 (m-80) cc_final: 0.8581 (m-10) REVERT: L 227 GLU cc_start: 0.7922 (mt-10) cc_final: 0.7706 (mt-10) REVERT: L 242 ASN cc_start: 0.8852 (m-40) cc_final: 0.8250 (t0) REVERT: L 247 ARG cc_start: 0.9098 (ttm170) cc_final: 0.8888 (ttm170) REVERT: L 250 HIS cc_start: 0.8681 (t-90) cc_final: 0.7946 (t70) REVERT: L 279 MET cc_start: 0.7356 (ttp) cc_final: 0.6911 (ttp) REVERT: L 288 LEU cc_start: 0.8701 (tp) cc_final: 0.8261 (tp) REVERT: L 289 LYS cc_start: 0.8616 (ptpt) cc_final: 0.8265 (ptpp) REVERT: L 294 GLU cc_start: 0.8872 (pm20) cc_final: 0.8509 (pm20) REVERT: L 295 ASP cc_start: 0.8645 (m-30) cc_final: 0.8064 (t70) REVERT: L 301 LYS cc_start: 0.8653 (pttt) cc_final: 0.8279 (pttt) REVERT: L 302 LEU cc_start: 0.9603 (mt) cc_final: 0.9356 (mt) REVERT: L 305 ARG cc_start: 0.8380 (mtt90) cc_final: 0.7616 (mpp80) REVERT: L 317 MET cc_start: 0.8866 (mmp) cc_final: 0.8183 (ptp) REVERT: L 354 ARG cc_start: 0.8882 (ttp-110) cc_final: 0.8556 (ttp80) REVERT: L 358 GLU cc_start: 0.6984 (pp20) cc_final: 0.6334 (pp20) REVERT: L 364 ARG cc_start: 0.8383 (ttp80) cc_final: 0.7827 (tpt90) REVERT: L 367 LYS cc_start: 0.8858 (mmtt) cc_final: 0.8491 (mmtt) REVERT: L 394 ASP cc_start: 0.7854 (t0) cc_final: 0.7432 (p0) REVERT: L 395 LYS cc_start: 0.9326 (mmpt) cc_final: 0.8747 (mmmm) REVERT: L 396 LEU cc_start: 0.9089 (mt) cc_final: 0.8670 (mm) REVERT: L 397 LYS cc_start: 0.8516 (tptt) cc_final: 0.8016 (mmmt) REVERT: L 414 LYS cc_start: 0.9112 (mmmt) cc_final: 0.8754 (mmtt) REVERT: L 419 PHE cc_start: 0.8159 (t80) cc_final: 0.7555 (t80) REVERT: L 433 LYS cc_start: 0.8272 (mmtt) cc_final: 0.7992 (mmtt) REVERT: L 448 ASP cc_start: 0.7641 (t0) cc_final: 0.7187 (t0) REVERT: L 451 GLU cc_start: 0.8987 (pt0) cc_final: 0.8215 (pt0) REVERT: L 473 MET cc_start: 0.8137 (mtm) cc_final: 0.7733 (mtt) REVERT: L 474 PHE cc_start: 0.8310 (m-80) cc_final: 0.8055 (m-80) REVERT: L 475 ARG cc_start: 0.8475 (ttt180) cc_final: 0.7702 (tpp80) REVERT: L 476 ASP cc_start: 0.8221 (m-30) cc_final: 0.7800 (m-30) REVERT: L 477 MET cc_start: 0.8890 (tmm) cc_final: 0.8181 (tmm) REVERT: L 479 ILE cc_start: 0.9109 (mm) cc_final: 0.8811 (mm) REVERT: L 484 MET cc_start: 0.8167 (mtm) cc_final: 0.7820 (tpp) REVERT: L 522 CYS cc_start: 0.8047 (t) cc_final: 0.7272 (m) REVERT: L 530 HIS cc_start: 0.8126 (t-90) cc_final: 0.7837 (t70) REVERT: L 533 GLU cc_start: 0.7776 (tt0) cc_final: 0.7313 (tp30) REVERT: L 534 ILE cc_start: 0.8074 (tt) cc_final: 0.7549 (pt) REVERT: L 552 HIS cc_start: 0.5870 (m-70) cc_final: 0.5319 (m90) REVERT: L 554 MET cc_start: 0.7143 (mmp) cc_final: 0.6551 (tpp) REVERT: L 592 LEU cc_start: 0.8296 (tt) cc_final: 0.7967 (mm) REVERT: L 599 MET cc_start: 0.9098 (mmp) cc_final: 0.8797 (mmm) REVERT: L 603 MET cc_start: 0.7603 (ptm) cc_final: 0.7200 (ptm) REVERT: L 620 THR cc_start: 0.4230 (m) cc_final: 0.4012 (m) REVERT: L 625 ARG cc_start: 0.8232 (mmp-170) cc_final: 0.7768 (mmp-170) REVERT: L 657 HIS cc_start: 0.8142 (p-80) cc_final: 0.7699 (p-80) REVERT: L 670 HIS cc_start: 0.8241 (m-70) cc_final: 0.7200 (m-70) REVERT: L 673 LYS cc_start: 0.8425 (tptt) cc_final: 0.8051 (tptt) REVERT: L 717 MET cc_start: 0.0095 (ttt) cc_final: -0.0383 (ttt) REVERT: M 46 LYS cc_start: 0.8476 (tttp) cc_final: 0.8141 (tmtt) REVERT: M 74 LEU cc_start: 0.9147 (tp) cc_final: 0.8604 (tp) REVERT: M 77 VAL cc_start: 0.6086 (p) cc_final: 0.5707 (p) REVERT: M 96 MET cc_start: 0.6387 (ptp) cc_final: 0.6006 (ptp) REVERT: M 118 GLN cc_start: 0.8819 (pp30) cc_final: 0.8448 (pp30) REVERT: M 149 LYS cc_start: 0.9159 (tttm) cc_final: 0.8666 (tptp) REVERT: M 361 PHE cc_start: 0.8220 (m-80) cc_final: 0.7805 (m-80) REVERT: M 420 GLN cc_start: 0.8007 (pp30) cc_final: 0.7601 (pp30) REVERT: M 434 MET cc_start: 0.0382 (tpt) cc_final: -0.4073 (mtp) REVERT: M 442 TYR cc_start: 0.6912 (t80) cc_final: 0.6697 (t80) REVERT: M 452 MET cc_start: -0.0379 (ttt) cc_final: -0.1145 (tmm) REVERT: R 27 TRP cc_start: 0.7461 (t60) cc_final: 0.7141 (t60) REVERT: R 50 MET cc_start: 0.7384 (ptt) cc_final: 0.7061 (ptt) REVERT: R 91 ARG cc_start: 0.7223 (mtt90) cc_final: 0.6611 (mtt90) outliers start: 1 outliers final: 0 residues processed: 1097 average time/residue: 0.2571 time to fit residues: 445.2842 Evaluate side-chains 974 residues out of total 4113 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 973 time to evaluate : 1.430 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 457 random chunks: chunk 252 optimal weight: 5.9990 chunk 303 optimal weight: 0.6980 chunk 21 optimal weight: 3.9990 chunk 297 optimal weight: 0.0980 chunk 426 optimal weight: 0.6980 chunk 253 optimal weight: 0.5980 chunk 367 optimal weight: 6.9990 chunk 223 optimal weight: 1.9990 chunk 436 optimal weight: 10.0000 chunk 293 optimal weight: 1.9990 chunk 259 optimal weight: 10.0000 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 207 HIS A 216 ASN A 501 HIS ** B 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 264 ASN ** B 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 413 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 435 ASN ** C 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 54 HIS ** C 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 68 HIS ** G 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 175 HIS H 23 GLN I 150 GLN I 185 ASN I 306 HIS L 553 HIS ** M 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 171 GLN ** R 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 76 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4707 r_free = 0.4707 target = 0.193506 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.4195 r_free = 0.4195 target = 0.147342 restraints weight = 85888.017| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.4264 r_free = 0.4264 target = 0.153022 restraints weight = 54831.422| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.4312 r_free = 0.4312 target = 0.157055 restraints weight = 39141.841| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 41)----------------| | r_work = 0.4344 r_free = 0.4344 target = 0.159915 restraints weight = 30048.459| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.4369 r_free = 0.4369 target = 0.162050 restraints weight = 24387.262| |-----------------------------------------------------------------------------| r_work (final): 0.4363 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6448 moved from start: 0.5863 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.089 38028 Z= 0.153 Angle : 0.702 11.538 51372 Z= 0.361 Chirality : 0.044 0.236 5749 Planarity : 0.005 0.121 6583 Dihedral : 4.664 29.246 5047 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 16.20 Ramachandran Plot: Outliers : 0.37 % Allowed : 6.72 % Favored : 92.91 % Rotamer: Outliers : 0.00 % Allowed : 0.51 % Favored : 99.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.26 (0.12), residues: 4597 helix: 0.84 (0.10), residues: 2678 sheet: -0.53 (0.25), residues: 374 loop : -1.87 (0.16), residues: 1545 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG L 506 TYR 0.027 0.002 TYR F 105 PHE 0.030 0.002 PHE M 30 TRP 0.036 0.002 TRP A 166 HIS 0.009 0.001 HIS D 307 Details of bonding type rmsd covalent geometry : bond 0.00323 (38016) covalent geometry : angle 0.70211 (51366) hydrogen bonds : bond 0.03877 ( 2146) hydrogen bonds : angle 4.65237 ( 6282) metal coordination : bond 0.00888 ( 12) metal coordination : angle 1.43993 ( 6) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1079 residues out of total 4113 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1079 time to evaluate : 1.450 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: A 83 ASP cc_start: 0.7115 (t0) cc_final: 0.6691 (t0) REVERT: A 95 MET cc_start: 0.5830 (pmm) cc_final: 0.5214 (ptm) REVERT: A 102 PHE cc_start: 0.7704 (t80) cc_final: 0.6901 (t80) REVERT: A 117 MET cc_start: 0.8964 (mtt) cc_final: 0.8208 (mtt) REVERT: A 130 MET cc_start: 0.7704 (mmp) cc_final: 0.7488 (mmp) REVERT: A 136 ARG cc_start: 0.9203 (ptt180) cc_final: 0.8227 (ttp80) REVERT: A 168 GLU cc_start: 0.8390 (mm-30) cc_final: 0.8102 (mm-30) REVERT: A 173 LYS cc_start: 0.8704 (mmmm) cc_final: 0.8502 (mmmm) REVERT: A 204 LEU cc_start: 0.8913 (tp) cc_final: 0.8674 (tp) REVERT: A 207 HIS cc_start: 0.9438 (m90) cc_final: 0.9219 (m90) REVERT: A 253 HIS cc_start: 0.7651 (m90) cc_final: 0.7152 (m90) REVERT: A 257 TYR cc_start: 0.7759 (m-10) cc_final: 0.7521 (m-10) REVERT: A 285 LEU cc_start: 0.8503 (mt) cc_final: 0.8259 (mt) REVERT: A 293 GLU cc_start: 0.8504 (mm-30) cc_final: 0.7836 (mm-30) REVERT: A 301 GLN cc_start: 0.7684 (mp10) cc_final: 0.7212 (pm20) REVERT: A 328 TYR cc_start: 0.8496 (m-10) cc_final: 0.8030 (m-10) REVERT: A 332 CYS cc_start: 0.9273 (m) cc_final: 0.8062 (p) REVERT: A 340 GLN cc_start: 0.8725 (pp30) cc_final: 0.8489 (pp30) REVERT: A 341 GLU cc_start: 0.7647 (tt0) cc_final: 0.7078 (tp30) REVERT: A 345 ASN cc_start: 0.8365 (m-40) cc_final: 0.7831 (p0) REVERT: A 367 PHE cc_start: 0.9128 (m-10) cc_final: 0.8653 (m-80) REVERT: A 369 PHE cc_start: 0.9115 (t80) cc_final: 0.8482 (t80) REVERT: A 379 LYS cc_start: 0.8133 (pttp) cc_final: 0.7436 (mttm) REVERT: A 380 MET cc_start: 0.8324 (mmp) cc_final: 0.7450 (mpp) REVERT: A 387 ASN cc_start: 0.7120 (t0) cc_final: 0.6770 (t0) REVERT: A 412 GLN cc_start: 0.8397 (tt0) cc_final: 0.8090 (tt0) REVERT: A 414 PHE cc_start: 0.7068 (t80) cc_final: 0.6651 (t80) REVERT: A 421 ASP cc_start: 0.8321 (t70) cc_final: 0.8120 (t0) REVERT: A 423 HIS cc_start: 0.8167 (m-70) cc_final: 0.7580 (m-70) REVERT: A 424 ARG cc_start: 0.8784 (mtt-85) cc_final: 0.7886 (mtp85) REVERT: A 436 LEU cc_start: 0.8405 (tp) cc_final: 0.8086 (pp) REVERT: A 437 GLU cc_start: 0.8952 (tt0) cc_final: 0.8044 (tm-30) REVERT: A 438 ASP cc_start: 0.8779 (m-30) cc_final: 0.7815 (m-30) REVERT: A 463 ARG cc_start: 0.7586 (tmm160) cc_final: 0.6928 (tmm160) REVERT: A 472 PHE cc_start: 0.7801 (m-80) cc_final: 0.7220 (m-10) REVERT: A 473 GLU cc_start: 0.8257 (tt0) cc_final: 0.7941 (pp20) REVERT: A 478 MET cc_start: 0.7980 (mmp) cc_final: 0.7440 (mmm) REVERT: B 66 GLU cc_start: 0.8320 (pm20) cc_final: 0.7836 (pm20) REVERT: B 75 MET cc_start: 0.9401 (ptp) cc_final: 0.8775 (ptm) REVERT: B 77 LYS cc_start: 0.8463 (mttt) cc_final: 0.7832 (mttp) REVERT: B 88 MET cc_start: 0.8625 (tmm) cc_final: 0.8164 (tmm) REVERT: B 90 ASN cc_start: 0.8899 (m110) cc_final: 0.8347 (m110) REVERT: B 94 GLN cc_start: 0.8814 (tt0) cc_final: 0.7442 (mt0) REVERT: B 95 LEU cc_start: 0.8944 (mt) cc_final: 0.8736 (mt) REVERT: B 96 LEU cc_start: 0.9024 (mt) cc_final: 0.8774 (mt) REVERT: B 98 TYR cc_start: 0.8355 (m-10) cc_final: 0.8042 (m-80) REVERT: B 109 GLU cc_start: 0.8592 (pt0) cc_final: 0.7424 (tm-30) REVERT: B 110 LYS cc_start: 0.9235 (mtpp) cc_final: 0.8735 (pttt) REVERT: B 117 ASP cc_start: 0.8890 (m-30) cc_final: 0.8675 (m-30) REVERT: B 125 MET cc_start: 0.6772 (mmp) cc_final: 0.6449 (mmp) REVERT: B 128 LEU cc_start: 0.9013 (mt) cc_final: 0.8371 (pp) REVERT: B 150 LYS cc_start: 0.8906 (mttp) cc_final: 0.8292 (mmtm) REVERT: B 168 LEU cc_start: 0.8586 (tp) cc_final: 0.8314 (tp) REVERT: B 173 ARG cc_start: 0.9039 (mmp80) cc_final: 0.8226 (mmm160) REVERT: B 176 HIS cc_start: 0.8165 (m90) cc_final: 0.7141 (m90) REVERT: B 177 GLN cc_start: 0.9171 (pt0) cc_final: 0.8607 (pp30) REVERT: B 179 CYS cc_start: 0.8787 (t) cc_final: 0.7986 (m) REVERT: B 194 LEU cc_start: 0.7900 (mt) cc_final: 0.7356 (mt) REVERT: B 204 MET cc_start: 0.8134 (tpt) cc_final: 0.7804 (tpt) REVERT: B 208 GLN cc_start: 0.8450 (tm-30) cc_final: 0.7814 (mp10) REVERT: B 238 ARG cc_start: 0.9441 (mmp80) cc_final: 0.9122 (mmp80) REVERT: B 239 GLU cc_start: 0.8621 (tt0) cc_final: 0.8028 (pt0) REVERT: B 244 MET cc_start: 0.8454 (ttp) cc_final: 0.7333 (tmm) REVERT: B 247 ARG cc_start: 0.8872 (ttm110) cc_final: 0.8396 (ttm110) REVERT: B 248 GLU cc_start: 0.7929 (mt-10) cc_final: 0.6798 (mt-10) REVERT: B 252 GLU cc_start: 0.7998 (pm20) cc_final: 0.7793 (pm20) REVERT: B 255 HIS cc_start: 0.8826 (t-90) cc_final: 0.8455 (t-90) REVERT: B 258 PHE cc_start: 0.7935 (m-10) cc_final: 0.7513 (m-80) REVERT: B 260 GLU cc_start: 0.8344 (mt-10) cc_final: 0.7774 (mm-30) REVERT: B 262 PHE cc_start: 0.7762 (t80) cc_final: 0.7184 (t80) REVERT: B 265 TYR cc_start: 0.8341 (m-10) cc_final: 0.7284 (m-80) REVERT: B 278 LYS cc_start: 0.8932 (ptpp) cc_final: 0.8611 (pttp) REVERT: B 284 ASN cc_start: 0.8867 (t0) cc_final: 0.8658 (t0) REVERT: B 294 PHE cc_start: 0.7927 (m-10) cc_final: 0.7581 (m-10) REVERT: B 304 ASN cc_start: 0.8370 (m110) cc_final: 0.8076 (m-40) REVERT: B 311 MET cc_start: 0.8992 (mpp) cc_final: 0.8388 (mpp) REVERT: B 313 ASN cc_start: 0.8824 (m110) cc_final: 0.8552 (m-40) REVERT: B 318 TYR cc_start: 0.7727 (m-80) cc_final: 0.6992 (m-80) REVERT: B 324 THR cc_start: 0.8570 (t) cc_final: 0.7724 (t) REVERT: B 326 PHE cc_start: 0.8644 (t80) cc_final: 0.8229 (t80) REVERT: B 327 GLU cc_start: 0.8825 (tp30) cc_final: 0.7979 (tp30) REVERT: B 328 LYS cc_start: 0.9524 (tttt) cc_final: 0.8807 (mttt) REVERT: B 330 LEU cc_start: 0.9346 (tt) cc_final: 0.8940 (mt) REVERT: B 331 LYS cc_start: 0.9241 (mttt) cc_final: 0.8145 (pttm) REVERT: B 346 HIS cc_start: 0.9136 (m-70) cc_final: 0.8279 (m-70) REVERT: B 348 GLU cc_start: 0.8809 (mt-10) cc_final: 0.7832 (mp0) REVERT: B 349 GLU cc_start: 0.8919 (tt0) cc_final: 0.7715 (mp0) REVERT: B 352 ARG cc_start: 0.8837 (ttm-80) cc_final: 0.8384 (ttm-80) REVERT: B 353 ASN cc_start: 0.8812 (m-40) cc_final: 0.8599 (m-40) REVERT: B 354 ILE cc_start: 0.9158 (tt) cc_final: 0.8737 (pt) REVERT: B 355 ARG cc_start: 0.9181 (mtt180) cc_final: 0.8900 (mtt90) REVERT: B 357 GLN cc_start: 0.9218 (mt0) cc_final: 0.8515 (mm110) REVERT: B 359 LEU cc_start: 0.9202 (tp) cc_final: 0.8890 (pp) REVERT: B 361 LYS cc_start: 0.9240 (ptmt) cc_final: 0.8748 (pttp) REVERT: B 362 LEU cc_start: 0.9133 (mp) cc_final: 0.8720 (pp) REVERT: B 370 HIS cc_start: 0.8111 (m90) cc_final: 0.7433 (m90) REVERT: B 386 GLU cc_start: 0.8981 (pt0) cc_final: 0.7970 (pp20) REVERT: B 395 ASP cc_start: 0.6917 (m-30) cc_final: 0.6341 (m-30) REVERT: B 396 ASN cc_start: 0.8319 (t0) cc_final: 0.8096 (t0) REVERT: C 21 MET cc_start: 0.9193 (pmm) cc_final: 0.8916 (pmm) REVERT: C 68 MET cc_start: 0.7230 (mmm) cc_final: 0.6748 (tpt) REVERT: C 82 GLN cc_start: 0.8258 (mt0) cc_final: 0.7676 (mp10) REVERT: C 92 HIS cc_start: 0.7664 (m90) cc_final: 0.6467 (m90) REVERT: C 104 CYS cc_start: 0.8647 (m) cc_final: 0.7164 (t) REVERT: C 121 ILE cc_start: 0.6149 (mm) cc_final: 0.5416 (mt) REVERT: C 162 LEU cc_start: 0.9250 (mt) cc_final: 0.8992 (mt) REVERT: C 166 MET cc_start: 0.7296 (mtp) cc_final: 0.6731 (mtp) REVERT: C 187 TYR cc_start: 0.6517 (m-80) cc_final: 0.6193 (m-80) REVERT: C 190 MET cc_start: 0.8171 (mtp) cc_final: 0.7700 (mtp) REVERT: C 191 ILE cc_start: 0.6822 (mt) cc_final: 0.6534 (mt) REVERT: C 202 LEU cc_start: 0.7135 (tp) cc_final: 0.6336 (tp) REVERT: C 224 TYR cc_start: 0.6797 (t80) cc_final: 0.6142 (t80) REVERT: C 227 TYR cc_start: 0.7884 (t80) cc_final: 0.6924 (t80) REVERT: C 239 GLN cc_start: 0.7764 (tp40) cc_final: 0.7375 (tt0) REVERT: C 260 TYR cc_start: 0.6668 (m-80) cc_final: 0.6416 (m-80) REVERT: C 286 PHE cc_start: 0.8602 (m-80) cc_final: 0.8198 (m-80) REVERT: C 292 MET cc_start: 0.2748 (mmp) cc_final: 0.2235 (mmp) REVERT: C 332 GLN cc_start: 0.9025 (mp10) cc_final: 0.8531 (pm20) REVERT: C 333 GLU cc_start: 0.8530 (pp20) cc_final: 0.8237 (pp20) REVERT: C 336 LYS cc_start: 0.8742 (ptpt) cc_final: 0.8260 (ptpp) REVERT: C 337 TYR cc_start: 0.9256 (m-80) cc_final: 0.8054 (m-80) REVERT: C 339 LEU cc_start: 0.9303 (tt) cc_final: 0.8725 (mt) REVERT: C 341 MET cc_start: 0.8678 (ptp) cc_final: 0.8458 (ptp) REVERT: C 357 MET cc_start: 0.6102 (tpt) cc_final: 0.5223 (tpp) REVERT: C 359 SER cc_start: 0.6311 (m) cc_final: 0.5773 (t) REVERT: C 367 TYR cc_start: 0.7513 (m-80) cc_final: 0.7274 (m-80) REVERT: C 368 ASN cc_start: 0.8111 (p0) cc_final: 0.7543 (p0) REVERT: C 378 GLN cc_start: 0.8424 (mt0) cc_final: 0.8158 (mm-40) REVERT: D 1 MET cc_start: 0.7730 (ttp) cc_final: 0.7264 (ttp) REVERT: D 65 LEU cc_start: 0.9164 (mt) cc_final: 0.8675 (tp) REVERT: D 68 ASP cc_start: 0.8852 (m-30) cc_final: 0.8438 (m-30) REVERT: D 72 HIS cc_start: 0.8796 (m170) cc_final: 0.8418 (t-90) REVERT: D 75 ASN cc_start: 0.8079 (m110) cc_final: 0.7453 (m110) REVERT: D 99 PHE cc_start: 0.8423 (p90) cc_final: 0.7760 (p90) REVERT: D 116 LYS cc_start: 0.8902 (mmmt) cc_final: 0.8700 (mmmt) REVERT: D 127 LEU cc_start: 0.9465 (tp) cc_final: 0.9127 (tp) REVERT: D 139 TYR cc_start: 0.7851 (m-80) cc_final: 0.6956 (m-80) REVERT: D 143 TYR cc_start: 0.8694 (t80) cc_final: 0.8295 (t80) REVERT: D 144 LYS cc_start: 0.8388 (mttt) cc_final: 0.6216 (ptpt) REVERT: D 148 TYR cc_start: 0.8181 (m-80) cc_final: 0.7502 (m-10) REVERT: D 155 TYR cc_start: 0.7896 (m-80) cc_final: 0.7532 (m-80) REVERT: D 163 GLN cc_start: 0.7865 (mp10) cc_final: 0.7147 (mp10) REVERT: D 167 TYR cc_start: 0.7919 (m-10) cc_final: 0.7138 (m-80) REVERT: D 169 ASN cc_start: 0.8373 (m-40) cc_final: 0.8017 (m-40) REVERT: D 186 HIS cc_start: 0.8251 (m90) cc_final: 0.8049 (m-70) REVERT: D 195 LEU cc_start: 0.8833 (mt) cc_final: 0.8581 (mt) REVERT: D 218 HIS cc_start: 0.9021 (m90) cc_final: 0.8790 (m-70) REVERT: D 227 LYS cc_start: 0.7914 (tttt) cc_final: 0.7074 (tppt) REVERT: D 231 HIS cc_start: 0.8697 (m170) cc_final: 0.8022 (m170) REVERT: D 257 GLN cc_start: 0.9110 (mp10) cc_final: 0.8497 (mp10) REVERT: D 265 GLU cc_start: 0.8638 (pp20) cc_final: 0.8260 (pp20) REVERT: D 267 MET cc_start: 0.8434 (tpp) cc_final: 0.7604 (tmm) REVERT: D 268 TYR cc_start: 0.8768 (t80) cc_final: 0.8521 (t80) REVERT: D 300 LEU cc_start: 0.7251 (tp) cc_final: 0.7028 (tp) REVERT: D 301 ASP cc_start: 0.8564 (t0) cc_final: 0.8239 (t0) REVERT: D 302 ARG cc_start: 0.8442 (ttm110) cc_final: 0.7536 (mtm180) REVERT: D 328 LEU cc_start: 0.9642 (mm) cc_final: 0.9437 (mm) REVERT: D 329 GLU cc_start: 0.8844 (mt-10) cc_final: 0.8274 (mp0) REVERT: D 345 GLU cc_start: 0.8564 (tp30) cc_final: 0.8282 (tp30) REVERT: D 349 ASN cc_start: 0.8477 (p0) cc_final: 0.7714 (p0) REVERT: D 360 HIS cc_start: 0.7708 (m90) cc_final: 0.7403 (m90) REVERT: D 367 LEU cc_start: 0.8617 (tt) cc_final: 0.8228 (tt) REVERT: D 372 LYS cc_start: 0.9448 (mttt) cc_final: 0.8614 (mmmm) REVERT: D 373 GLN cc_start: 0.8972 (tm-30) cc_final: 0.8113 (tm-30) REVERT: D 375 GLN cc_start: 0.9118 (pt0) cc_final: 0.8700 (pp30) REVERT: D 376 SER cc_start: 0.8526 (t) cc_final: 0.7841 (p) REVERT: D 378 CYS cc_start: 0.9268 (m) cc_final: 0.8763 (m) REVERT: D 380 GLN cc_start: 0.8536 (mt0) cc_final: 0.8067 (mt0) REVERT: D 382 ASN cc_start: 0.8961 (m110) cc_final: 0.8667 (m110) REVERT: D 383 ASN cc_start: 0.9353 (m-40) cc_final: 0.8694 (m110) REVERT: D 384 LEU cc_start: 0.9199 (tt) cc_final: 0.7837 (tt) REVERT: D 386 GLU cc_start: 0.8070 (mt-10) cc_final: 0.7383 (mt-10) REVERT: D 387 LYS cc_start: 0.9135 (mttt) cc_final: 0.8379 (mtmm) REVERT: E 81 MET cc_start: 0.8005 (mmp) cc_final: 0.7322 (mmm) REVERT: E 117 MET cc_start: 0.8375 (tmm) cc_final: 0.7623 (tmm) REVERT: E 242 TRP cc_start: 0.7368 (t-100) cc_final: 0.6892 (t-100) REVERT: E 245 TYR cc_start: 0.7005 (t80) cc_final: 0.6404 (t80) REVERT: E 302 LYS cc_start: 0.8573 (mttm) cc_final: 0.8150 (mttt) REVERT: E 308 CYS cc_start: 0.8214 (t) cc_final: 0.7955 (t) REVERT: F 31 MET cc_start: 0.4520 (tpt) cc_final: 0.3609 (tpt) REVERT: F 62 GLU cc_start: 0.8134 (mt-10) cc_final: 0.7886 (pp20) REVERT: F 190 LEU cc_start: 0.8564 (pt) cc_final: 0.8207 (pt) REVERT: F 198 ILE cc_start: 0.6754 (pt) cc_final: 0.6552 (pt) REVERT: F 243 LYS cc_start: 0.9002 (ptpp) cc_final: 0.8715 (ptpp) REVERT: F 258 ARG cc_start: 0.6289 (ttp80) cc_final: 0.5939 (ttp80) REVERT: F 275 PHE cc_start: 0.8077 (t80) cc_final: 0.7568 (t80) REVERT: F 284 ASN cc_start: 0.7685 (m-40) cc_final: 0.7299 (t0) REVERT: F 295 ILE cc_start: 0.7824 (mt) cc_final: 0.7534 (mt) REVERT: F 309 PHE cc_start: 0.8606 (t80) cc_final: 0.8238 (t80) REVERT: F 314 ASP cc_start: 0.7595 (t0) cc_final: 0.7175 (t70) REVERT: G 14 GLN cc_start: 0.8852 (tm-30) cc_final: 0.8558 (tm-30) REVERT: G 47 LEU cc_start: 0.9432 (tt) cc_final: 0.9156 (mm) REVERT: G 49 LEU cc_start: 0.9646 (mm) cc_final: 0.9285 (mm) REVERT: G 53 GLN cc_start: 0.9062 (mp10) cc_final: 0.8179 (pp30) REVERT: G 87 GLU cc_start: 0.7817 (tp30) cc_final: 0.7116 (tp30) REVERT: G 121 GLU cc_start: 0.8488 (tm-30) cc_final: 0.8061 (tm-30) REVERT: G 126 ARG cc_start: 0.8541 (mmm160) cc_final: 0.8043 (mmm160) REVERT: G 130 ASP cc_start: 0.8804 (m-30) cc_final: 0.8361 (m-30) REVERT: G 131 LEU cc_start: 0.9430 (tt) cc_final: 0.9181 (tt) REVERT: G 134 GLU cc_start: 0.8267 (tt0) cc_final: 0.7905 (tt0) REVERT: G 148 ARG cc_start: 0.8620 (ttt-90) cc_final: 0.7906 (ptm160) REVERT: G 150 GLN cc_start: 0.8520 (mt0) cc_final: 0.7793 (mp10) REVERT: G 162 ILE cc_start: 0.8086 (mm) cc_final: 0.7706 (tt) REVERT: G 194 ARG cc_start: 0.7887 (mtp180) cc_final: 0.7367 (ttp-170) REVERT: G 199 LYS cc_start: 0.7198 (tttt) cc_final: 0.6965 (tttt) REVERT: G 200 GLU cc_start: 0.7425 (mt-10) cc_final: 0.7086 (mt-10) REVERT: H 15 LYS cc_start: 0.8983 (tmtt) cc_final: 0.8767 (tptp) REVERT: H 22 ASN cc_start: 0.8340 (m-40) cc_final: 0.8128 (m-40) REVERT: H 24 GLU cc_start: 0.9361 (tm-30) cc_final: 0.8766 (tm-30) REVERT: H 58 LYS cc_start: 0.9025 (mmtp) cc_final: 0.8690 (mmmm) REVERT: H 90 TYR cc_start: 0.8799 (m-80) cc_final: 0.7763 (m-80) REVERT: H 97 GLN cc_start: 0.8538 (tp40) cc_final: 0.7982 (tm-30) REVERT: H 110 ARG cc_start: 0.8499 (ttp-110) cc_final: 0.8266 (ttp-110) REVERT: H 121 VAL cc_start: 0.9301 (m) cc_final: 0.9048 (p) REVERT: H 133 PHE cc_start: 0.9025 (t80) cc_final: 0.8304 (t80) REVERT: H 137 VAL cc_start: 0.8056 (m) cc_final: 0.7840 (p) REVERT: H 145 VAL cc_start: 0.8494 (t) cc_final: 0.8256 (t) REVERT: H 149 LEU cc_start: 0.8858 (mm) cc_final: 0.8559 (mm) REVERT: H 163 LEU cc_start: 0.8564 (mp) cc_final: 0.8105 (mp) REVERT: H 203 TYR cc_start: 0.6385 (m-10) cc_final: 0.6085 (m-10) REVERT: I 87 THR cc_start: 0.7308 (m) cc_final: 0.7062 (p) REVERT: I 106 GLU cc_start: 0.7170 (mm-30) cc_final: 0.6870 (mm-30) REVERT: I 122 GLU cc_start: 0.8860 (pt0) cc_final: 0.8579 (pp20) REVERT: I 127 LYS cc_start: 0.9305 (tptp) cc_final: 0.8885 (tptp) REVERT: I 147 GLU cc_start: 0.7628 (tt0) cc_final: 0.6900 (pm20) REVERT: I 149 LYS cc_start: 0.8437 (tttt) cc_final: 0.8154 (tptm) REVERT: I 155 MET cc_start: 0.8656 (tpp) cc_final: 0.8377 (tpp) REVERT: I 268 MET cc_start: 0.5941 (mmp) cc_final: 0.4845 (ttt) REVERT: I 297 LYS cc_start: 0.8018 (tmtt) cc_final: 0.7735 (tptp) REVERT: I 511 MET cc_start: 0.6219 (tpt) cc_final: 0.5641 (tpt) REVERT: I 587 TYR cc_start: 0.7942 (m-80) cc_final: 0.7724 (m-80) REVERT: L 28 LYS cc_start: 0.8936 (mmpt) cc_final: 0.8431 (mmmt) REVERT: L 39 ASN cc_start: 0.8323 (m-40) cc_final: 0.7818 (m110) REVERT: L 57 LEU cc_start: 0.8971 (mt) cc_final: 0.8717 (mt) REVERT: L 69 HIS cc_start: 0.7616 (t-90) cc_final: 0.7056 (t70) REVERT: L 118 MET cc_start: 0.8625 (tpt) cc_final: 0.7953 (tmm) REVERT: L 127 ASP cc_start: 0.8883 (t0) cc_final: 0.8452 (t0) REVERT: L 130 TYR cc_start: 0.7963 (t80) cc_final: 0.7654 (t80) REVERT: L 146 ILE cc_start: 0.8620 (mm) cc_final: 0.8334 (pt) REVERT: L 148 ARG cc_start: 0.8331 (ttp-170) cc_final: 0.8064 (ppt170) REVERT: L 160 HIS cc_start: 0.8686 (t-90) cc_final: 0.8216 (t70) REVERT: L 163 GLN cc_start: 0.8113 (pt0) cc_final: 0.7813 (pp30) REVERT: L 171 ARG cc_start: 0.8922 (mtm110) cc_final: 0.8547 (ptt180) REVERT: L 185 ASN cc_start: 0.8904 (m-40) cc_final: 0.8650 (m-40) REVERT: L 189 MET cc_start: 0.9104 (ptp) cc_final: 0.8665 (ptp) REVERT: L 191 MET cc_start: 0.9143 (mtm) cc_final: 0.8176 (tmm) REVERT: L 217 PHE cc_start: 0.9168 (m-80) cc_final: 0.8730 (m-10) REVERT: L 219 MET cc_start: 0.8862 (mmt) cc_final: 0.8348 (mmp) REVERT: L 227 GLU cc_start: 0.7923 (mt-10) cc_final: 0.7721 (mt-10) REVERT: L 242 ASN cc_start: 0.8925 (m-40) cc_final: 0.8633 (t0) REVERT: L 247 ARG cc_start: 0.9085 (ttm170) cc_final: 0.8798 (ttp-170) REVERT: L 250 HIS cc_start: 0.8537 (t-90) cc_final: 0.7923 (t70) REVERT: L 258 GLU cc_start: 0.8795 (pm20) cc_final: 0.8200 (pm20) REVERT: L 279 MET cc_start: 0.7483 (ttp) cc_final: 0.6892 (ttp) REVERT: L 288 LEU cc_start: 0.8755 (tp) cc_final: 0.8309 (tp) REVERT: L 289 LYS cc_start: 0.8636 (ptpt) cc_final: 0.8301 (pttm) REVERT: L 294 GLU cc_start: 0.8902 (pm20) cc_final: 0.8540 (pm20) REVERT: L 295 ASP cc_start: 0.8510 (m-30) cc_final: 0.8082 (t70) REVERT: L 301 LYS cc_start: 0.8667 (pttt) cc_final: 0.8416 (ptpt) REVERT: L 302 LEU cc_start: 0.9584 (mt) cc_final: 0.8461 (mt) REVERT: L 317 MET cc_start: 0.8830 (mmp) cc_final: 0.8278 (ptp) REVERT: L 354 ARG cc_start: 0.8883 (ttp-110) cc_final: 0.8552 (ttp80) REVERT: L 358 GLU cc_start: 0.6982 (pp20) cc_final: 0.6333 (pp20) REVERT: L 364 ARG cc_start: 0.8364 (ttp80) cc_final: 0.7800 (tpt90) REVERT: L 367 LYS cc_start: 0.8869 (mmtt) cc_final: 0.8519 (mmtt) REVERT: L 394 ASP cc_start: 0.7790 (t0) cc_final: 0.7468 (p0) REVERT: L 395 LYS cc_start: 0.9369 (mmpt) cc_final: 0.8744 (mmmm) REVERT: L 396 LEU cc_start: 0.9100 (mt) cc_final: 0.8661 (mm) REVERT: L 397 LYS cc_start: 0.8566 (tptt) cc_final: 0.8064 (mmmt) REVERT: L 406 GLN cc_start: 0.8783 (mm110) cc_final: 0.8124 (mp10) REVERT: L 414 LYS cc_start: 0.9166 (mmmt) cc_final: 0.8812 (mmtt) REVERT: L 433 LYS cc_start: 0.8314 (mmtt) cc_final: 0.7987 (mmtt) REVERT: L 448 ASP cc_start: 0.7375 (t0) cc_final: 0.6812 (t70) REVERT: L 451 GLU cc_start: 0.8901 (pt0) cc_final: 0.7933 (pt0) REVERT: L 457 LYS cc_start: 0.9249 (mmtt) cc_final: 0.8922 (mmtt) REVERT: L 473 MET cc_start: 0.8153 (mtm) cc_final: 0.7732 (mtt) REVERT: L 474 PHE cc_start: 0.8237 (m-80) cc_final: 0.7954 (m-80) REVERT: L 475 ARG cc_start: 0.8608 (ttt180) cc_final: 0.7757 (tpp80) REVERT: L 476 ASP cc_start: 0.8171 (m-30) cc_final: 0.7765 (m-30) REVERT: L 477 MET cc_start: 0.8842 (tmm) cc_final: 0.8152 (tmm) REVERT: L 479 ILE cc_start: 0.9180 (mm) cc_final: 0.8881 (mm) REVERT: L 521 LYS cc_start: 0.7227 (ptpt) cc_final: 0.6652 (mttt) REVERT: L 522 CYS cc_start: 0.8160 (t) cc_final: 0.7404 (m) REVERT: L 530 HIS cc_start: 0.8087 (t-90) cc_final: 0.7794 (t70) REVERT: L 533 GLU cc_start: 0.7814 (tt0) cc_final: 0.7392 (tp30) REVERT: L 534 ILE cc_start: 0.8053 (tt) cc_final: 0.7677 (pt) REVERT: L 535 PHE cc_start: 0.7440 (t80) cc_final: 0.7222 (t80) REVERT: L 552 HIS cc_start: 0.5920 (m-70) cc_final: 0.5314 (m90) REVERT: L 554 MET cc_start: 0.7111 (mmp) cc_final: 0.6858 (tpp) REVERT: L 592 LEU cc_start: 0.8599 (tt) cc_final: 0.8119 (mm) REVERT: L 599 MET cc_start: 0.9072 (mmp) cc_final: 0.8833 (mmm) REVERT: L 603 MET cc_start: 0.7659 (ptm) cc_final: 0.7230 (ptm) REVERT: L 625 ARG cc_start: 0.8785 (mmp-170) cc_final: 0.8137 (mmp-170) REVERT: L 657 HIS cc_start: 0.8094 (p-80) cc_final: 0.7559 (p-80) REVERT: L 670 HIS cc_start: 0.8196 (m-70) cc_final: 0.7175 (m-70) REVERT: L 673 LYS cc_start: 0.8482 (tptt) cc_final: 0.8075 (tptt) REVERT: L 717 MET cc_start: 0.1252 (ttt) cc_final: 0.0608 (ttt) REVERT: M 46 LYS cc_start: 0.8298 (tttp) cc_final: 0.7813 (tmtt) REVERT: M 74 LEU cc_start: 0.8964 (tp) cc_final: 0.8363 (tp) REVERT: M 77 VAL cc_start: 0.6061 (p) cc_final: 0.5745 (p) REVERT: M 96 MET cc_start: 0.6535 (ptp) cc_final: 0.6186 (ptp) REVERT: M 118 GLN cc_start: 0.8787 (pp30) cc_final: 0.8391 (pp30) REVERT: M 149 LYS cc_start: 0.9178 (tttm) cc_final: 0.8694 (tptp) REVERT: M 361 PHE cc_start: 0.8410 (m-80) cc_final: 0.8032 (m-80) REVERT: M 420 GLN cc_start: 0.8031 (pp30) cc_final: 0.7583 (pp30) REVERT: M 442 TYR cc_start: 0.6906 (t80) cc_final: 0.6703 (t80) REVERT: R 27 TRP cc_start: 0.7509 (t60) cc_final: 0.7227 (t60) REVERT: R 50 MET cc_start: 0.7674 (ptt) cc_final: 0.7323 (ptt) REVERT: R 91 ARG cc_start: 0.7175 (mtt90) cc_final: 0.6598 (mtt90) outliers start: 0 outliers final: 0 residues processed: 1079 average time/residue: 0.2333 time to fit residues: 399.6468 Evaluate side-chains 997 residues out of total 4113 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 997 time to evaluate : 1.308 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 457 random chunks: chunk 385 optimal weight: 2.9990 chunk 36 optimal weight: 0.6980 chunk 125 optimal weight: 0.9990 chunk 350 optimal weight: 0.7980 chunk 364 optimal weight: 0.0060 chunk 195 optimal weight: 1.9990 chunk 297 optimal weight: 4.9990 chunk 242 optimal weight: 6.9990 chunk 137 optimal weight: 0.9980 chunk 16 optimal weight: 0.0670 chunk 279 optimal weight: 5.9990 overall best weight: 0.5134 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 216 ASN A 501 HIS ** B 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 284 ASN B 435 ASN ** C 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 54 HIS C 374 HIS ** D 308 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 318 ASN ** E 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 258 ASN ** F 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 253 ASN F 307 ASN ** G 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 175 HIS ** G 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 23 GLN I 150 GLN I 185 ASN I 306 HIS ** L 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 489 GLN ** L 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 76 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4744 r_free = 0.4744 target = 0.204308 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.4261 r_free = 0.4261 target = 0.163146 restraints weight = 86582.972| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.4327 r_free = 0.4327 target = 0.168871 restraints weight = 56806.692| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.4373 r_free = 0.4373 target = 0.172952 restraints weight = 40940.853| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 29)----------------| | r_work = 0.4406 r_free = 0.4406 target = 0.175884 restraints weight = 31458.867| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 38)----------------| | r_work = 0.4432 r_free = 0.4432 target = 0.178235 restraints weight = 25522.289| |-----------------------------------------------------------------------------| r_work (final): 0.4414 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6314 moved from start: 0.6024 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.089 38028 Z= 0.142 Angle : 0.706 13.236 51372 Z= 0.362 Chirality : 0.045 0.241 5749 Planarity : 0.005 0.121 6583 Dihedral : 4.664 29.076 5047 Min Nonbonded Distance : 2.125 Molprobity Statistics. All-atom Clashscore : 16.23 Ramachandran Plot: Outliers : 0.30 % Allowed : 6.72 % Favored : 92.97 % Rotamer: Outliers : 0.05 % Allowed : 0.37 % Favored : 99.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.21 (0.13), residues: 4597 helix: 0.87 (0.10), residues: 2676 sheet: -0.51 (0.24), residues: 402 loop : -1.85 (0.16), residues: 1519 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG B 416 TYR 0.041 0.002 TYR D 85 PHE 0.036 0.002 PHE B 259 TRP 0.031 0.002 TRP A 166 HIS 0.015 0.001 HIS L 84 Details of bonding type rmsd covalent geometry : bond 0.00309 (38016) covalent geometry : angle 0.70627 (51366) hydrogen bonds : bond 0.03845 ( 2146) hydrogen bonds : angle 4.59799 ( 6282) metal coordination : bond 0.00534 ( 12) metal coordination : angle 0.99208 ( 6) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9194 Ramachandran restraints generated. 4597 Oldfield, 0 Emsley, 4597 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1088 residues out of total 4113 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1086 time to evaluate : 1.423 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 83 ASP cc_start: 0.7136 (t0) cc_final: 0.6619 (t0) REVERT: A 95 MET cc_start: 0.5932 (pmm) cc_final: 0.5317 (ptm) REVERT: A 102 PHE cc_start: 0.7681 (t80) cc_final: 0.6829 (t80) REVERT: A 117 MET cc_start: 0.8993 (mtt) cc_final: 0.8092 (mtt) REVERT: A 130 MET cc_start: 0.7922 (mmp) cc_final: 0.7609 (mmp) REVERT: A 131 TYR cc_start: 0.7470 (t80) cc_final: 0.7014 (t80) REVERT: A 133 GLU cc_start: 0.8678 (mp0) cc_final: 0.8344 (mp0) REVERT: A 136 ARG cc_start: 0.9198 (ptt180) cc_final: 0.8196 (ttp80) REVERT: A 168 GLU cc_start: 0.8412 (mm-30) cc_final: 0.8127 (mm-30) REVERT: A 201 HIS cc_start: 0.7016 (m-70) cc_final: 0.6811 (m90) REVERT: A 234 VAL cc_start: 0.8816 (t) cc_final: 0.8380 (t) REVERT: A 237 MET cc_start: 0.8318 (ptt) cc_final: 0.7817 (ptt) REVERT: A 253 HIS cc_start: 0.7732 (m90) cc_final: 0.7177 (m90) REVERT: A 257 TYR cc_start: 0.7922 (m-10) cc_final: 0.7656 (m-10) REVERT: A 285 LEU cc_start: 0.8488 (mt) cc_final: 0.8258 (mt) REVERT: A 293 GLU cc_start: 0.8420 (mm-30) cc_final: 0.7772 (mm-30) REVERT: A 301 GLN cc_start: 0.7641 (mp10) cc_final: 0.7165 (pm20) REVERT: A 328 TYR cc_start: 0.8510 (m-10) cc_final: 0.8024 (m-10) REVERT: A 332 CYS cc_start: 0.9289 (m) cc_final: 0.8073 (p) REVERT: A 340 GLN cc_start: 0.8709 (pp30) cc_final: 0.8274 (pp30) REVERT: A 344 ARG cc_start: 0.8810 (mtm110) cc_final: 0.7910 (ttp-110) REVERT: A 367 PHE cc_start: 0.9115 (m-10) cc_final: 0.8645 (m-80) REVERT: A 369 PHE cc_start: 0.9097 (t80) cc_final: 0.8633 (t80) REVERT: A 379 LYS cc_start: 0.8120 (pttp) cc_final: 0.7386 (mttm) REVERT: A 380 MET cc_start: 0.8319 (mmp) cc_final: 0.6676 (mpp) REVERT: A 387 ASN cc_start: 0.6911 (t0) cc_final: 0.6541 (t0) REVERT: A 414 PHE cc_start: 0.7490 (t80) cc_final: 0.6837 (t80) REVERT: A 421 ASP cc_start: 0.8369 (t70) cc_final: 0.8138 (t0) REVERT: A 423 HIS cc_start: 0.8184 (m-70) cc_final: 0.7587 (m-70) REVERT: A 424 ARG cc_start: 0.8792 (mtt-85) cc_final: 0.7852 (mtp85) REVERT: A 436 LEU cc_start: 0.8545 (tp) cc_final: 0.8193 (pp) REVERT: A 437 GLU cc_start: 0.8960 (tt0) cc_final: 0.8076 (tm-30) REVERT: A 438 ASP cc_start: 0.8797 (m-30) cc_final: 0.7839 (m-30) REVERT: A 472 PHE cc_start: 0.7850 (m-80) cc_final: 0.7230 (m-10) REVERT: A 473 GLU cc_start: 0.8279 (tt0) cc_final: 0.7956 (pp20) REVERT: A 478 MET cc_start: 0.7941 (mmp) cc_final: 0.7377 (mmm) REVERT: B 66 GLU cc_start: 0.8465 (pm20) cc_final: 0.7883 (pm20) REVERT: B 75 MET cc_start: 0.9319 (ptp) cc_final: 0.8717 (ptm) REVERT: B 77 LYS cc_start: 0.8486 (mttt) cc_final: 0.7822 (mttp) REVERT: B 88 MET cc_start: 0.8314 (tmm) cc_final: 0.7837 (tmm) REVERT: B 89 MET cc_start: 0.9121 (tpt) cc_final: 0.8539 (mmm) REVERT: B 90 ASN cc_start: 0.8866 (m110) cc_final: 0.8430 (m110) REVERT: B 94 GLN cc_start: 0.8802 (tt0) cc_final: 0.7492 (mt0) REVERT: B 96 LEU cc_start: 0.9056 (mt) cc_final: 0.8696 (mt) REVERT: B 98 TYR cc_start: 0.8364 (m-10) cc_final: 0.8036 (m-80) REVERT: B 109 GLU cc_start: 0.8455 (pt0) cc_final: 0.7361 (tm-30) REVERT: B 110 LYS cc_start: 0.9220 (mtpp) cc_final: 0.8496 (mmmt) REVERT: B 150 LYS cc_start: 0.8900 (mttp) cc_final: 0.8378 (mmtm) REVERT: B 168 LEU cc_start: 0.8577 (tp) cc_final: 0.8354 (tp) REVERT: B 171 ILE cc_start: 0.9175 (mt) cc_final: 0.8813 (tp) REVERT: B 173 ARG cc_start: 0.9035 (mmp80) cc_final: 0.8195 (mmm160) REVERT: B 176 HIS cc_start: 0.8180 (m90) cc_final: 0.7112 (m90) REVERT: B 177 GLN cc_start: 0.9152 (pt0) cc_final: 0.8558 (pp30) REVERT: B 179 CYS cc_start: 0.8748 (t) cc_final: 0.7961 (m) REVERT: B 194 LEU cc_start: 0.7850 (mt) cc_final: 0.7311 (mt) REVERT: B 204 MET cc_start: 0.8164 (tpt) cc_final: 0.7862 (tpt) REVERT: B 208 GLN cc_start: 0.8409 (tm-30) cc_final: 0.7824 (mp10) REVERT: B 228 ILE cc_start: 0.8099 (pt) cc_final: 0.7538 (pt) REVERT: B 244 MET cc_start: 0.8417 (ttp) cc_final: 0.7210 (tmm) REVERT: B 247 ARG cc_start: 0.8843 (ttm110) cc_final: 0.8511 (ttm110) REVERT: B 248 GLU cc_start: 0.7900 (mt-10) cc_final: 0.6780 (mt-10) REVERT: B 252 GLU cc_start: 0.8031 (pm20) cc_final: 0.7678 (pm20) REVERT: B 255 HIS cc_start: 0.8830 (t-90) cc_final: 0.8483 (t-90) REVERT: B 258 PHE cc_start: 0.7925 (m-10) cc_final: 0.7537 (m-80) REVERT: B 260 GLU cc_start: 0.8338 (mt-10) cc_final: 0.7720 (mm-30) REVERT: B 262 PHE cc_start: 0.7681 (t80) cc_final: 0.7171 (t80) REVERT: B 265 TYR cc_start: 0.8388 (m-10) cc_final: 0.7492 (m-80) REVERT: B 278 LYS cc_start: 0.8892 (ptpp) cc_final: 0.8579 (pttp) REVERT: B 284 ASN cc_start: 0.8846 (t160) cc_final: 0.8475 (t0) REVERT: B 285 MET cc_start: 0.8082 (mtt) cc_final: 0.7511 (mtt) REVERT: B 294 PHE cc_start: 0.7935 (m-10) cc_final: 0.7406 (m-10) REVERT: B 304 ASN cc_start: 0.8429 (m110) cc_final: 0.8117 (m-40) REVERT: B 311 MET cc_start: 0.8839 (mpp) cc_final: 0.8390 (mpp) REVERT: B 313 ASN cc_start: 0.8785 (m110) cc_final: 0.8500 (m-40) REVERT: B 324 THR cc_start: 0.8483 (t) cc_final: 0.7581 (t) REVERT: B 326 PHE cc_start: 0.8540 (t80) cc_final: 0.8150 (t80) REVERT: B 327 GLU cc_start: 0.8777 (tp30) cc_final: 0.7912 (tp30) REVERT: B 328 LYS cc_start: 0.9512 (tttt) cc_final: 0.8761 (mttt) REVERT: B 330 LEU cc_start: 0.9325 (tt) cc_final: 0.8942 (mt) REVERT: B 331 LYS cc_start: 0.9234 (mttt) cc_final: 0.8093 (pttm) REVERT: B 346 HIS cc_start: 0.9149 (m-70) cc_final: 0.8261 (m-70) REVERT: B 348 GLU cc_start: 0.8771 (mt-10) cc_final: 0.7740 (mp0) REVERT: B 349 GLU cc_start: 0.8913 (tt0) cc_final: 0.7647 (mp0) REVERT: B 352 ARG cc_start: 0.8812 (ttm-80) cc_final: 0.8355 (ttm-80) REVERT: B 353 ASN cc_start: 0.8800 (m-40) cc_final: 0.8581 (m-40) REVERT: B 354 ILE cc_start: 0.9110 (tt) cc_final: 0.8636 (pt) REVERT: B 355 ARG cc_start: 0.9143 (mtt180) cc_final: 0.8876 (mtt90) REVERT: B 357 GLN cc_start: 0.9210 (mt0) cc_final: 0.8489 (mm110) REVERT: B 359 LEU cc_start: 0.9158 (tp) cc_final: 0.8855 (pp) REVERT: B 361 LYS cc_start: 0.9191 (ptmt) cc_final: 0.8694 (pttp) REVERT: B 362 LEU cc_start: 0.9093 (mp) cc_final: 0.8712 (pp) REVERT: B 370 HIS cc_start: 0.8047 (m90) cc_final: 0.7400 (m90) REVERT: B 371 ILE cc_start: 0.8856 (tt) cc_final: 0.8594 (mm) REVERT: B 386 GLU cc_start: 0.8964 (pt0) cc_final: 0.7946 (pp20) REVERT: B 395 ASP cc_start: 0.6826 (m-30) cc_final: 0.6057 (m-30) REVERT: B 396 ASN cc_start: 0.8327 (t0) cc_final: 0.8114 (t0) REVERT: C 68 MET cc_start: 0.6968 (mmm) cc_final: 0.6575 (tpt) REVERT: C 82 GLN cc_start: 0.8222 (mt0) cc_final: 0.7701 (mp10) REVERT: C 92 HIS cc_start: 0.7631 (m90) cc_final: 0.6931 (m90) REVERT: C 104 CYS cc_start: 0.8673 (m) cc_final: 0.7245 (t) REVERT: C 151 LEU cc_start: 0.8594 (tp) cc_final: 0.8260 (tp) REVERT: C 163 ASP cc_start: 0.8202 (p0) cc_final: 0.7998 (p0) REVERT: C 166 MET cc_start: 0.7169 (mtp) cc_final: 0.6641 (mtp) REVERT: C 187 TYR cc_start: 0.6551 (m-80) cc_final: 0.6199 (m-80) REVERT: C 190 MET cc_start: 0.8147 (mtp) cc_final: 0.7824 (mtp) REVERT: C 191 ILE cc_start: 0.6775 (mt) cc_final: 0.6504 (mt) REVERT: C 202 LEU cc_start: 0.7178 (tp) cc_final: 0.6402 (tp) REVERT: C 224 TYR cc_start: 0.6816 (t80) cc_final: 0.6166 (t80) REVERT: C 227 TYR cc_start: 0.7888 (t80) cc_final: 0.6906 (t80) REVERT: C 239 GLN cc_start: 0.7826 (tp40) cc_final: 0.7461 (tt0) REVERT: C 260 TYR cc_start: 0.6687 (m-80) cc_final: 0.6393 (m-80) REVERT: C 286 PHE cc_start: 0.8462 (m-80) cc_final: 0.8139 (m-80) REVERT: C 292 MET cc_start: 0.1142 (mmp) cc_final: 0.0397 (mmp) REVERT: C 332 GLN cc_start: 0.9096 (mp10) cc_final: 0.8580 (pm20) REVERT: C 333 GLU cc_start: 0.8707 (pp20) cc_final: 0.8307 (pp20) REVERT: C 336 LYS cc_start: 0.8709 (ptpt) cc_final: 0.8261 (ptpp) REVERT: C 337 TYR cc_start: 0.9174 (m-80) cc_final: 0.8087 (m-80) REVERT: C 339 LEU cc_start: 0.9294 (tt) cc_final: 0.8914 (mt) REVERT: C 341 MET cc_start: 0.8645 (ptp) cc_final: 0.8269 (ptp) REVERT: C 352 ASN cc_start: 0.8767 (t0) cc_final: 0.8551 (t0) REVERT: C 357 MET cc_start: 0.6514 (tpt) cc_final: 0.5500 (tpp) REVERT: C 359 SER cc_start: 0.6359 (m) cc_final: 0.5840 (t) REVERT: C 367 TYR cc_start: 0.7398 (m-80) cc_final: 0.6966 (m-80) REVERT: C 368 ASN cc_start: 0.8154 (p0) cc_final: 0.7440 (p0) REVERT: C 378 GLN cc_start: 0.8419 (mt0) cc_final: 0.8154 (mm-40) REVERT: C 408 MET cc_start: 0.7952 (mtt) cc_final: 0.7395 (mtt) REVERT: D 1 MET cc_start: 0.7760 (ttp) cc_final: 0.7274 (ttp) REVERT: D 65 LEU cc_start: 0.9063 (mt) cc_final: 0.8600 (mm) REVERT: D 67 THR cc_start: 0.8988 (m) cc_final: 0.8776 (p) REVERT: D 68 ASP cc_start: 0.8987 (m-30) cc_final: 0.8268 (m-30) REVERT: D 72 HIS cc_start: 0.8810 (m170) cc_final: 0.8438 (t-90) REVERT: D 75 ASN cc_start: 0.8339 (m110) cc_final: 0.7729 (m110) REVERT: D 99 PHE cc_start: 0.8598 (p90) cc_final: 0.8244 (p90) REVERT: D 116 LYS cc_start: 0.8919 (mmmt) cc_final: 0.8711 (mmmt) REVERT: D 127 LEU cc_start: 0.9473 (tp) cc_final: 0.9082 (tp) REVERT: D 139 TYR cc_start: 0.7912 (m-80) cc_final: 0.6022 (m-80) REVERT: D 140 ASN cc_start: 0.8781 (t0) cc_final: 0.8431 (t0) REVERT: D 142 ASP cc_start: 0.8734 (m-30) cc_final: 0.8347 (m-30) REVERT: D 143 TYR cc_start: 0.8748 (t80) cc_final: 0.8095 (t80) REVERT: D 144 LYS cc_start: 0.8400 (mttt) cc_final: 0.6514 (mmtp) REVERT: D 146 GLU cc_start: 0.8130 (mt-10) cc_final: 0.7452 (mt-10) REVERT: D 147 THR cc_start: 0.9138 (m) cc_final: 0.8777 (p) REVERT: D 148 TYR cc_start: 0.8054 (m-80) cc_final: 0.7332 (m-10) REVERT: D 155 TYR cc_start: 0.8014 (m-80) cc_final: 0.7595 (m-80) REVERT: D 163 GLN cc_start: 0.7972 (mp10) cc_final: 0.7100 (mp10) REVERT: D 167 TYR cc_start: 0.7882 (m-10) cc_final: 0.7130 (m-80) REVERT: D 169 ASN cc_start: 0.8245 (m-40) cc_final: 0.7892 (m-40) REVERT: D 186 HIS cc_start: 0.8339 (m90) cc_final: 0.8107 (m-70) REVERT: D 187 TYR cc_start: 0.7311 (t80) cc_final: 0.6747 (t80) REVERT: D 195 LEU cc_start: 0.8844 (mt) cc_final: 0.8559 (mt) REVERT: D 218 HIS cc_start: 0.9011 (m90) cc_final: 0.8751 (m-70) REVERT: D 227 LYS cc_start: 0.7862 (tttt) cc_final: 0.6941 (tppt) REVERT: D 231 HIS cc_start: 0.8660 (m170) cc_final: 0.7981 (m170) REVERT: D 245 MET cc_start: 0.8536 (tpt) cc_final: 0.7708 (tpt) REVERT: D 257 GLN cc_start: 0.9107 (mp10) cc_final: 0.8489 (mp10) REVERT: D 265 GLU cc_start: 0.8602 (pp20) cc_final: 0.8216 (pp20) REVERT: D 267 MET cc_start: 0.8385 (tpp) cc_final: 0.7914 (tpt) REVERT: D 300 LEU cc_start: 0.7247 (tp) cc_final: 0.7030 (tp) REVERT: D 301 ASP cc_start: 0.8645 (t0) cc_final: 0.8244 (t0) REVERT: D 302 ARG cc_start: 0.8408 (ttm110) cc_final: 0.8112 (ttm110) REVERT: D 306 GLU cc_start: 0.8337 (mp0) cc_final: 0.8066 (mp0) REVERT: D 307 HIS cc_start: 0.7437 (t-90) cc_final: 0.6935 (t-90) REVERT: D 309 LEU cc_start: 0.8659 (tt) cc_final: 0.8126 (tt) REVERT: D 318 ASN cc_start: 0.8025 (OUTLIER) cc_final: 0.7258 (p0) REVERT: D 328 LEU cc_start: 0.9634 (mm) cc_final: 0.9431 (mm) REVERT: D 329 GLU cc_start: 0.8840 (mt-10) cc_final: 0.8273 (mp0) REVERT: D 345 GLU cc_start: 0.8565 (tp30) cc_final: 0.8274 (tp30) REVERT: D 349 ASN cc_start: 0.8532 (p0) cc_final: 0.7015 (p0) REVERT: D 360 HIS cc_start: 0.7647 (m90) cc_final: 0.7383 (m90) REVERT: D 367 LEU cc_start: 0.8601 (tt) cc_final: 0.8158 (tt) REVERT: D 371 ASP cc_start: 0.7908 (p0) cc_final: 0.7643 (p0) REVERT: D 372 LYS cc_start: 0.9466 (mttt) cc_final: 0.8679 (mmmm) REVERT: D 373 GLN cc_start: 0.9005 (tm-30) cc_final: 0.8125 (tm-30) REVERT: D 375 GLN cc_start: 0.9112 (pt0) cc_final: 0.8844 (pp30) REVERT: D 376 SER cc_start: 0.8487 (t) cc_final: 0.7831 (p) REVERT: D 378 CYS cc_start: 0.9222 (m) cc_final: 0.8691 (m) REVERT: D 380 GLN cc_start: 0.8472 (mt0) cc_final: 0.8014 (mt0) REVERT: D 382 ASN cc_start: 0.9114 (m110) cc_final: 0.8867 (m110) REVERT: D 383 ASN cc_start: 0.9331 (m-40) cc_final: 0.8712 (m110) REVERT: D 384 LEU cc_start: 0.9179 (tt) cc_final: 0.7706 (tp) REVERT: D 386 GLU cc_start: 0.8031 (mt-10) cc_final: 0.7271 (mt-10) REVERT: D 387 LYS cc_start: 0.9102 (mttt) cc_final: 0.8328 (mtmm) REVERT: E 45 TRP cc_start: 0.6774 (p90) cc_final: 0.6340 (p90) REVERT: E 81 MET cc_start: 0.8143 (mmp) cc_final: 0.7451 (mmm) REVERT: E 117 MET cc_start: 0.8315 (tmm) cc_final: 0.7886 (tmm) REVERT: E 242 TRP cc_start: 0.7211 (t-100) cc_final: 0.6696 (t-100) REVERT: E 244 LYS cc_start: 0.6507 (ptmm) cc_final: 0.6294 (ptmm) REVERT: E 245 TYR cc_start: 0.7034 (t80) cc_final: 0.6441 (t80) REVERT: E 302 LYS cc_start: 0.8601 (mttm) cc_final: 0.8178 (mttt) REVERT: E 308 CYS cc_start: 0.8172 (t) cc_final: 0.7911 (t) REVERT: E 319 MET cc_start: 0.8253 (ptt) cc_final: 0.7943 (ptt) REVERT: F 31 MET cc_start: 0.3753 (tpt) cc_final: 0.2789 (tpt) REVERT: F 157 MET cc_start: 0.7177 (mmp) cc_final: 0.6948 (mmp) REVERT: F 243 LYS cc_start: 0.8967 (ptpp) cc_final: 0.8742 (ptpp) REVERT: F 254 HIS cc_start: 0.8366 (m-70) cc_final: 0.8098 (m-70) REVERT: F 258 ARG cc_start: 0.6335 (ttp80) cc_final: 0.5984 (ttp80) REVERT: F 275 PHE cc_start: 0.8075 (t80) cc_final: 0.7564 (t80) REVERT: F 284 ASN cc_start: 0.7701 (m-40) cc_final: 0.7281 (t0) REVERT: F 295 ILE cc_start: 0.7719 (mt) cc_final: 0.7435 (mt) REVERT: F 309 PHE cc_start: 0.8667 (t80) cc_final: 0.8283 (t80) REVERT: F 314 ASP cc_start: 0.7542 (t0) cc_final: 0.7115 (t70) REVERT: G 14 GLN cc_start: 0.8881 (tm-30) cc_final: 0.8629 (tm-30) REVERT: G 47 LEU cc_start: 0.9451 (tt) cc_final: 0.9168 (mm) REVERT: G 49 LEU cc_start: 0.9627 (mm) cc_final: 0.9352 (mm) REVERT: G 53 GLN cc_start: 0.9126 (mp10) cc_final: 0.8309 (pp30) REVERT: G 112 PRO cc_start: 0.7387 (Cg_exo) cc_final: 0.7154 (Cg_endo) REVERT: G 121 GLU cc_start: 0.8480 (tm-30) cc_final: 0.7992 (tm-30) REVERT: G 130 ASP cc_start: 0.8812 (m-30) cc_final: 0.8432 (m-30) REVERT: G 134 GLU cc_start: 0.8271 (tt0) cc_final: 0.7887 (tt0) REVERT: G 148 ARG cc_start: 0.8648 (ttt-90) cc_final: 0.8023 (ptm160) REVERT: G 150 GLN cc_start: 0.8524 (mt0) cc_final: 0.7694 (mp10) REVERT: G 152 LEU cc_start: 0.8274 (tp) cc_final: 0.8074 (tp) REVERT: G 162 ILE cc_start: 0.8122 (mm) cc_final: 0.7808 (tt) REVERT: G 200 GLU cc_start: 0.7400 (mt-10) cc_final: 0.7047 (mt-10) REVERT: H 15 LYS cc_start: 0.9022 (tmtt) cc_final: 0.8802 (tptp) REVERT: H 24 GLU cc_start: 0.9349 (tm-30) cc_final: 0.8747 (tm-30) REVERT: H 90 TYR cc_start: 0.8835 (m-80) cc_final: 0.7780 (m-80) REVERT: H 97 GLN cc_start: 0.8534 (tp40) cc_final: 0.7996 (tm-30) REVERT: H 110 ARG cc_start: 0.8559 (ttp-110) cc_final: 0.8344 (ttp-110) REVERT: H 120 LEU cc_start: 0.9603 (tt) cc_final: 0.9352 (tt) REVERT: H 121 VAL cc_start: 0.9288 (m) cc_final: 0.9053 (p) REVERT: H 133 PHE cc_start: 0.9089 (t80) cc_final: 0.8415 (t80) REVERT: H 137 VAL cc_start: 0.7936 (m) cc_final: 0.7735 (p) REVERT: H 145 VAL cc_start: 0.8468 (t) cc_final: 0.8204 (t) REVERT: H 149 LEU cc_start: 0.8784 (mm) cc_final: 0.8487 (mm) REVERT: H 163 LEU cc_start: 0.8595 (mp) cc_final: 0.8158 (mp) REVERT: H 200 LEU cc_start: 0.9184 (mm) cc_final: 0.8929 (mm) REVERT: H 203 TYR cc_start: 0.6379 (m-10) cc_final: 0.6076 (m-10) REVERT: I 87 THR cc_start: 0.7296 (m) cc_final: 0.7040 (p) REVERT: I 103 GLN cc_start: 0.7758 (mp10) cc_final: 0.7518 (mp10) REVERT: I 122 GLU cc_start: 0.8857 (pt0) cc_final: 0.8502 (pp20) REVERT: I 125 ILE cc_start: 0.8511 (mt) cc_final: 0.8030 (mt) REVERT: I 127 LYS cc_start: 0.9285 (tptp) cc_final: 0.8853 (tptp) REVERT: I 149 LYS cc_start: 0.8480 (tttt) cc_final: 0.8174 (tptm) REVERT: I 155 MET cc_start: 0.8685 (tpp) cc_final: 0.8392 (tpp) REVERT: I 268 MET cc_start: 0.5907 (mmp) cc_final: 0.4622 (ttt) REVERT: I 269 MET cc_start: 0.7845 (mpp) cc_final: 0.7506 (mpp) REVERT: I 297 LYS cc_start: 0.8131 (tmtt) cc_final: 0.7887 (tptp) REVERT: I 511 MET cc_start: 0.5750 (tpt) cc_final: 0.5066 (tpt) REVERT: L 28 LYS cc_start: 0.8983 (mmpt) cc_final: 0.8549 (mmmt) REVERT: L 39 ASN cc_start: 0.8238 (m-40) cc_final: 0.7806 (m110) REVERT: L 54 PHE cc_start: 0.8311 (t80) cc_final: 0.8037 (t80) REVERT: L 69 HIS cc_start: 0.7596 (t-90) cc_final: 0.6995 (t70) REVERT: L 118 MET cc_start: 0.8720 (tpt) cc_final: 0.8062 (tmm) REVERT: L 127 ASP cc_start: 0.8961 (t0) cc_final: 0.8603 (t0) REVERT: L 130 TYR cc_start: 0.8015 (t80) cc_final: 0.7469 (t80) REVERT: L 133 GLN cc_start: 0.8174 (pt0) cc_final: 0.7532 (mp10) REVERT: L 146 ILE cc_start: 0.8695 (mm) cc_final: 0.8405 (pt) REVERT: L 148 ARG cc_start: 0.8408 (ttp-170) cc_final: 0.8077 (ppt170) REVERT: L 160 HIS cc_start: 0.8850 (t-90) cc_final: 0.8371 (t70) REVERT: L 163 GLN cc_start: 0.8203 (pt0) cc_final: 0.7871 (pp30) REVERT: L 171 ARG cc_start: 0.8933 (mtm110) cc_final: 0.8550 (ptt180) REVERT: L 184 ARG cc_start: 0.9214 (tmt170) cc_final: 0.8681 (tpt90) REVERT: L 189 MET cc_start: 0.9039 (ptp) cc_final: 0.8617 (ptp) REVERT: L 191 MET cc_start: 0.9300 (mtm) cc_final: 0.8325 (tmm) REVERT: L 211 GLU cc_start: 0.9407 (mm-30) cc_final: 0.9139 (mm-30) REVERT: L 212 MET cc_start: 0.8558 (ppp) cc_final: 0.8136 (ppp) REVERT: L 217 PHE cc_start: 0.9189 (m-80) cc_final: 0.8778 (m-10) REVERT: L 219 MET cc_start: 0.8840 (mmt) cc_final: 0.8348 (mmp) REVERT: L 227 GLU cc_start: 0.7939 (mt-10) cc_final: 0.7714 (mt-10) REVERT: L 242 ASN cc_start: 0.8884 (m-40) cc_final: 0.8609 (t0) REVERT: L 247 ARG cc_start: 0.9134 (ttm170) cc_final: 0.8868 (ttp-170) REVERT: L 250 HIS cc_start: 0.8614 (t-90) cc_final: 0.7901 (t70) REVERT: L 258 GLU cc_start: 0.8825 (pm20) cc_final: 0.8268 (pm20) REVERT: L 279 MET cc_start: 0.7445 (ttp) cc_final: 0.6867 (ttp) REVERT: L 288 LEU cc_start: 0.8719 (tp) cc_final: 0.8268 (tp) REVERT: L 289 LYS cc_start: 0.8586 (ptpt) cc_final: 0.8189 (ptpp) REVERT: L 294 GLU cc_start: 0.8938 (pm20) cc_final: 0.8117 (pm20) REVERT: L 301 LYS cc_start: 0.8567 (pttt) cc_final: 0.8196 (ptpp) REVERT: L 313 MET cc_start: 0.8823 (tpp) cc_final: 0.7944 (mtp) REVERT: L 317 MET cc_start: 0.8822 (mmp) cc_final: 0.8243 (mtt) REVERT: L 354 ARG cc_start: 0.8884 (ttp-110) cc_final: 0.8525 (ttp80) REVERT: L 358 GLU cc_start: 0.6978 (pp20) cc_final: 0.6291 (pp20) REVERT: L 364 ARG cc_start: 0.8374 (ttp80) cc_final: 0.7788 (tpt90) REVERT: L 367 LYS cc_start: 0.8865 (mmtt) cc_final: 0.8517 (mmtt) REVERT: L 393 ASP cc_start: 0.8521 (t0) cc_final: 0.7659 (m-30) REVERT: L 395 LYS cc_start: 0.9381 (mmpt) cc_final: 0.8770 (mmmm) REVERT: L 396 LEU cc_start: 0.9022 (mt) cc_final: 0.8479 (mt) REVERT: L 397 LYS cc_start: 0.8541 (tptt) cc_final: 0.8068 (mmmt) REVERT: L 406 GLN cc_start: 0.8838 (mm110) cc_final: 0.8211 (mp10) REVERT: L 414 LYS cc_start: 0.9186 (mmmt) cc_final: 0.8792 (mmtt) REVERT: L 419 PHE cc_start: 0.8163 (t80) cc_final: 0.7533 (t80) REVERT: L 433 LYS cc_start: 0.8176 (mmtt) cc_final: 0.7865 (mmtt) REVERT: L 451 GLU cc_start: 0.8865 (pt0) cc_final: 0.8252 (pt0) REVERT: L 457 LYS cc_start: 0.9254 (mmtt) cc_final: 0.9025 (mmtt) REVERT: L 473 MET cc_start: 0.8183 (mtm) cc_final: 0.7724 (mtt) REVERT: L 475 ARG cc_start: 0.8454 (ttt180) cc_final: 0.8007 (tpp80) REVERT: L 476 ASP cc_start: 0.8230 (m-30) cc_final: 0.7799 (t0) REVERT: L 477 MET cc_start: 0.8871 (tmm) cc_final: 0.8311 (tmm) REVERT: L 521 LYS cc_start: 0.6932 (ptpt) cc_final: 0.6449 (mtmt) REVERT: L 522 CYS cc_start: 0.8071 (t) cc_final: 0.7265 (m) REVERT: L 530 HIS cc_start: 0.8096 (t-90) cc_final: 0.7740 (t-90) REVERT: L 533 GLU cc_start: 0.7807 (tt0) cc_final: 0.7418 (tp30) REVERT: L 534 ILE cc_start: 0.8138 (tt) cc_final: 0.7801 (pt) REVERT: L 535 PHE cc_start: 0.7483 (t80) cc_final: 0.7201 (t80) REVERT: L 552 HIS cc_start: 0.5734 (m-70) cc_final: 0.5296 (m90) REVERT: L 554 MET cc_start: 0.7056 (mmp) cc_final: 0.6783 (tpp) REVERT: L 592 LEU cc_start: 0.8624 (tt) cc_final: 0.8118 (mm) REVERT: L 599 MET cc_start: 0.9076 (mmp) cc_final: 0.8689 (mmm) REVERT: L 603 MET cc_start: 0.7744 (ptm) cc_final: 0.7249 (ptm) REVERT: L 625 ARG cc_start: 0.8718 (mmp-170) cc_final: 0.8057 (mmp-170) REVERT: L 657 HIS cc_start: 0.8081 (p-80) cc_final: 0.7561 (p-80) REVERT: L 673 LYS cc_start: 0.8505 (tptt) cc_final: 0.8052 (tptt) REVERT: L 717 MET cc_start: 0.0014 (ttt) cc_final: -0.0200 (ttt) REVERT: M 46 LYS cc_start: 0.8373 (tttp) cc_final: 0.7860 (tmtt) REVERT: M 74 LEU cc_start: 0.8977 (tp) cc_final: 0.8374 (tp) REVERT: M 77 VAL cc_start: 0.6163 (p) cc_final: 0.5788 (p) REVERT: M 96 MET cc_start: 0.6512 (ptp) cc_final: 0.6160 (ptp) REVERT: M 118 GLN cc_start: 0.8741 (pp30) cc_final: 0.8323 (pp30) REVERT: M 149 LYS cc_start: 0.9200 (tttm) cc_final: 0.8682 (tptp) REVERT: M 361 PHE cc_start: 0.8235 (m-80) cc_final: 0.7846 (m-80) REVERT: M 420 GLN cc_start: 0.8124 (pp30) cc_final: 0.7688 (pp30) REVERT: M 442 TYR cc_start: 0.6956 (t80) cc_final: 0.6743 (t80) REVERT: R 26 LYS cc_start: 0.7380 (tmtt) cc_final: 0.6923 (tppt) REVERT: R 27 TRP cc_start: 0.7399 (t60) cc_final: 0.6945 (t60) REVERT: R 50 MET cc_start: 0.7275 (ptt) cc_final: 0.6926 (ptt) REVERT: R 79 PHE cc_start: 0.7518 (m-80) cc_final: 0.7282 (m-80) REVERT: R 91 ARG cc_start: 0.7217 (mtt90) cc_final: 0.6605 (mtt90) outliers start: 2 outliers final: 0 residues processed: 1086 average time/residue: 0.2446 time to fit residues: 420.7629 Evaluate side-chains 994 residues out of total 4113 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 993 time to evaluate : 1.471 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 457 random chunks: chunk 269 optimal weight: 0.9990 chunk 215 optimal weight: 2.9990 chunk 103 optimal weight: 0.9990 chunk 440 optimal weight: 0.9980 chunk 55 optimal weight: 0.6980 chunk 429 optimal weight: 0.0060 chunk 185 optimal weight: 0.6980 chunk 399 optimal weight: 2.9990 chunk 5 optimal weight: 0.7980 chunk 278 optimal weight: 8.9990 chunk 3 optimal weight: 0.8980 overall best weight: 0.6196 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 106 HIS ** A 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 207 HIS A 216 ASN A 501 HIS ** B 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 264 ASN B 284 ASN B 435 ASN ** C 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 54 HIS D 56 ASN D 307 HIS ** D 308 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 253 ASN ** G 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 175 HIS G 190 GLN H 22 ASN H 23 GLN I 150 GLN I 185 ASN I 306 HIS ** L 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 481 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 489 GLN L 553 HIS L 719 HIS ** M 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 76 ASN ** N 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4725 r_free = 0.4725 target = 0.200103 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.4246 r_free = 0.4246 target = 0.159772 restraints weight = 86171.651| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 24)----------------| | r_work = 0.4314 r_free = 0.4314 target = 0.165520 restraints weight = 55565.011| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 25)----------------| | r_work = 0.4362 r_free = 0.4362 target = 0.169774 restraints weight = 39500.098| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.4398 r_free = 0.4398 target = 0.172946 restraints weight = 29963.513| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 30)----------------| | r_work = 0.4426 r_free = 0.4426 target = 0.175364 restraints weight = 23849.558| |-----------------------------------------------------------------------------| r_work (final): 0.4416 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6304 moved from start: 0.6169 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.106 38028 Z= 0.143 Angle : 0.698 11.777 51372 Z= 0.361 Chirality : 0.045 0.243 5749 Planarity : 0.005 0.129 6583 Dihedral : 4.687 30.464 5047 Min Nonbonded Distance : 2.130 Molprobity Statistics. All-atom Clashscore : 16.47 Ramachandran Plot: Outliers : 0.28 % Allowed : 6.72 % Favored : 93.00 % Rotamer: Outliers : 0.00 % Allowed : 0.27 % Favored : 99.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.70 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.18 (0.13), residues: 4597 helix: 0.90 (0.10), residues: 2673 sheet: -0.56 (0.24), residues: 420 loop : -1.84 (0.16), residues: 1504 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG B 273 TYR 0.031 0.002 TYR D 85 PHE 0.026 0.002 PHE B 259 TRP 0.028 0.002 TRP A 166 HIS 0.015 0.001 HIS L 84 Details of bonding type rmsd covalent geometry : bond 0.00309 (38016) covalent geometry : angle 0.69813 (51366) hydrogen bonds : bond 0.03803 ( 2146) hydrogen bonds : angle 4.60334 ( 6282) metal coordination : bond 0.00643 ( 12) metal coordination : angle 1.09082 ( 6) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10238.85 seconds wall clock time: 176 minutes 27.84 seconds (10587.84 seconds total)