Starting phenix.real_space_refine on Wed Jun 25 11:46:34 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8zar_39885/06_2025/8zar_39885.cif Found real_map, /net/cci-nas-00/data/ceres_data/8zar_39885/06_2025/8zar_39885.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.59 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8zar_39885/06_2025/8zar_39885.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8zar_39885/06_2025/8zar_39885.map" model { file = "/net/cci-nas-00/data/ceres_data/8zar_39885/06_2025/8zar_39885.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8zar_39885/06_2025/8zar_39885.cif" } resolution = 3.59 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.023 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 86 5.16 5 C 18696 2.51 5 N 5279 2.21 5 O 5808 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 11 residue(s): 0.08s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 29869 Number of models: 1 Model: "" Number of chains: 10 Chain: "A" Number of atoms: 2638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 344, 2638 Classifications: {'peptide': 344} Link IDs: {'PTRANS': 14, 'TRANS': 329} Chain: "B" Number of atoms: 2672 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2672 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 14, 'TRANS': 333} Chain: "C" Number of atoms: 2686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 349, 2686 Classifications: {'peptide': 349} Link IDs: {'PTRANS': 14, 'TRANS': 334} Chain: "D" Number of atoms: 2877 Number of conformers: 1 Conformer: "" Number of residues, atoms: 373, 2877 Classifications: {'peptide': 373} Link IDs: {'PTRANS': 14, 'TRANS': 358} Chain: "E" Number of atoms: 2638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 344, 2638 Classifications: {'peptide': 344} Link IDs: {'PTRANS': 14, 'TRANS': 329} Chain: "F" Number of atoms: 2638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 344, 2638 Classifications: {'peptide': 344} Link IDs: {'PTRANS': 14, 'TRANS': 329} Chain: "J" Number of atoms: 3805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 494, 3805 Classifications: {'peptide': 494} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 23, 'TRANS': 470} Chain: "G" Number of atoms: 3305 Number of conformers: 1 Conformer: "" Number of residues, atoms: 428, 3305 Classifications: {'peptide': 428} Link IDs: {'PTRANS': 10, 'TRANS': 417} Chain: "H" Number of atoms: 3305 Number of conformers: 1 Conformer: "" Number of residues, atoms: 428, 3305 Classifications: {'peptide': 428} Link IDs: {'PTRANS': 10, 'TRANS': 417} Chain: "I" Number of atoms: 3305 Number of conformers: 1 Conformer: "" Number of residues, atoms: 428, 3305 Classifications: {'peptide': 428} Link IDs: {'PTRANS': 10, 'TRANS': 417} Time building chain proxies: 18.22, per 1000 atoms: 0.61 Number of scatterers: 29869 At special positions: 0 Unit cell: (110.24, 110.24, 334.96, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 86 16.00 O 5808 8.00 N 5279 7.00 C 18696 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: 7.51 Conformation dependent library (CDL) restraints added in 4.0 seconds 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7344 Finding SS restraints... Secondary structure from input PDB file: 108 helices and 25 sheets defined 57.4% alpha, 11.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.33 Creating SS restraints... Processing helix chain 'A' and resid 94 through 152 removed outlier: 3.823A pdb=" N LYS A 123 " --> pdb=" O MET A 119 " (cutoff:3.500A) Proline residue: A 148 - end of helix Processing helix chain 'A' and resid 156 through 186 removed outlier: 3.705A pdb=" N LEU A 160 " --> pdb=" O GLY A 156 " (cutoff:3.500A) Processing helix chain 'A' and resid 192 through 195 Processing helix chain 'A' and resid 196 through 215 Processing helix chain 'A' and resid 279 through 283 removed outlier: 4.091A pdb=" N ASP A 282 " --> pdb=" O TYR A 279 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N VAL A 283 " --> pdb=" O GLY A 280 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 279 through 283' Processing helix chain 'A' and resid 326 through 331 removed outlier: 3.507A pdb=" N LEU A 330 " --> pdb=" O ASP A 326 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU A 331 " --> pdb=" O GLN A 327 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 326 through 331' Processing helix chain 'A' and resid 374 through 388 Processing helix chain 'B' and resid 44 through 48 Processing helix chain 'B' and resid 95 through 152 removed outlier: 3.783A pdb=" N LYS B 123 " --> pdb=" O MET B 119 " (cutoff:3.500A) Proline residue: B 148 - end of helix removed outlier: 3.533A pdb=" N ASN B 151 " --> pdb=" O VAL B 147 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N ALA B 152 " --> pdb=" O PRO B 148 " (cutoff:3.500A) Processing helix chain 'B' and resid 156 through 186 Processing helix chain 'B' and resid 192 through 195 Processing helix chain 'B' and resid 196 through 215 Processing helix chain 'B' and resid 261 through 263 No H-bonds generated for 'chain 'B' and resid 261 through 263' Processing helix chain 'B' and resid 326 through 333 removed outlier: 3.708A pdb=" N GLN B 332 " --> pdb=" O LYS B 328 " (cutoff:3.500A) Processing helix chain 'B' and resid 374 through 388 Processing helix chain 'C' and resid 43 through 48 Processing helix chain 'C' and resid 94 through 152 removed outlier: 3.810A pdb=" N GLN C 99 " --> pdb=" O THR C 95 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ALA C 100 " --> pdb=" O ASP C 96 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N HIS C 116 " --> pdb=" O VAL C 112 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN C 117 " --> pdb=" O ARG C 113 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU C 118 " --> pdb=" O GLN C 114 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N LYS C 123 " --> pdb=" O MET C 119 " (cutoff:3.500A) Proline residue: C 148 - end of helix removed outlier: 3.572A pdb=" N ASN C 151 " --> pdb=" O VAL C 147 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA C 152 " --> pdb=" O PRO C 148 " (cutoff:3.500A) Processing helix chain 'C' and resid 156 through 186 removed outlier: 3.667A pdb=" N LEU C 160 " --> pdb=" O GLY C 156 " (cutoff:3.500A) Processing helix chain 'C' and resid 192 through 195 Processing helix chain 'C' and resid 196 through 215 removed outlier: 3.815A pdb=" N GLU C 205 " --> pdb=" O GLN C 201 " (cutoff:3.500A) Processing helix chain 'C' and resid 260 through 264 removed outlier: 4.359A pdb=" N ALA C 264 " --> pdb=" O GLU C 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 260 through 264' Processing helix chain 'C' and resid 279 through 283 removed outlier: 3.564A pdb=" N ASP C 282 " --> pdb=" O TYR C 279 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N VAL C 283 " --> pdb=" O GLY C 280 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 279 through 283' Processing helix chain 'C' and resid 326 through 331 removed outlier: 3.866A pdb=" N LEU C 330 " --> pdb=" O ASP C 326 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N GLU C 331 " --> pdb=" O GLN C 327 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 326 through 331' Processing helix chain 'C' and resid 374 through 389 Processing helix chain 'D' and resid 19 through 48 removed outlier: 3.589A pdb=" N THR D 28 " --> pdb=" O LEU D 24 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N PHE D 31 " --> pdb=" O LEU D 27 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ILE D 40 " --> pdb=" O VAL D 36 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N TYR D 41 " --> pdb=" O ALA D 37 " (cutoff:3.500A) Processing helix chain 'D' and resid 94 through 152 removed outlier: 4.132A pdb=" N LYS D 123 " --> pdb=" O MET D 119 " (cutoff:3.500A) Proline residue: D 148 - end of helix removed outlier: 3.555A pdb=" N ASN D 151 " --> pdb=" O VAL D 147 " (cutoff:3.500A) Processing helix chain 'D' and resid 156 through 183 removed outlier: 3.757A pdb=" N LEU D 160 " --> pdb=" O GLY D 156 " (cutoff:3.500A) Processing helix chain 'D' and resid 192 through 195 Processing helix chain 'D' and resid 196 through 215 removed outlier: 3.669A pdb=" N ALA D 202 " --> pdb=" O ALA D 198 " (cutoff:3.500A) Processing helix chain 'D' and resid 262 through 266 removed outlier: 4.231A pdb=" N ASN D 265 " --> pdb=" O GLN D 262 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N MET D 266 " --> pdb=" O ILE D 263 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 262 through 266' Processing helix chain 'D' and resid 327 through 333 removed outlier: 3.630A pdb=" N GLU D 331 " --> pdb=" O GLN D 327 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N GLN D 332 " --> pdb=" O LYS D 328 " (cutoff:3.500A) Processing helix chain 'D' and resid 374 through 388 Processing helix chain 'E' and resid 94 through 152 removed outlier: 3.759A pdb=" N LYS E 123 " --> pdb=" O MET E 119 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N TYR E 143 " --> pdb=" O ALA E 139 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ARG E 145 " --> pdb=" O SER E 141 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ARG E 146 " --> pdb=" O ASP E 142 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N VAL E 147 " --> pdb=" O TYR E 143 " (cutoff:3.500A) Proline residue: E 148 - end of helix removed outlier: 3.557A pdb=" N ALA E 152 " --> pdb=" O PRO E 148 " (cutoff:3.500A) Processing helix chain 'E' and resid 156 through 186 Processing helix chain 'E' and resid 196 through 215 Processing helix chain 'E' and resid 262 through 266 removed outlier: 4.118A pdb=" N ASN E 265 " --> pdb=" O GLN E 262 " (cutoff:3.500A) Processing helix chain 'E' and resid 326 through 333 removed outlier: 3.891A pdb=" N GLN E 332 " --> pdb=" O LYS E 328 " (cutoff:3.500A) Processing helix chain 'E' and resid 374 through 389 Processing helix chain 'F' and resid 94 through 151 removed outlier: 4.317A pdb=" N SER F 122 " --> pdb=" O LEU F 118 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N LYS F 123 " --> pdb=" O MET F 119 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N GLN F 124 " --> pdb=" O ILE F 120 " (cutoff:3.500A) Proline residue: F 148 - end of helix removed outlier: 3.903A pdb=" N ASN F 151 " --> pdb=" O VAL F 147 " (cutoff:3.500A) Processing helix chain 'F' and resid 156 through 186 removed outlier: 3.567A pdb=" N LEU F 160 " --> pdb=" O GLY F 156 " (cutoff:3.500A) Processing helix chain 'F' and resid 192 through 195 Processing helix chain 'F' and resid 196 through 215 removed outlier: 3.521A pdb=" N ALA F 202 " --> pdb=" O ALA F 198 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLU F 205 " --> pdb=" O GLN F 201 " (cutoff:3.500A) Processing helix chain 'F' and resid 262 through 266 removed outlier: 4.484A pdb=" N ASN F 265 " --> pdb=" O GLN F 262 " (cutoff:3.500A) Processing helix chain 'F' and resid 326 through 331 removed outlier: 3.594A pdb=" N LEU F 330 " --> pdb=" O ASP F 326 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N GLU F 331 " --> pdb=" O GLN F 327 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 326 through 331' Processing helix chain 'F' and resid 374 through 387 Processing helix chain 'J' and resid 11 through 44 removed outlier: 4.083A pdb=" N GLN J 26 " --> pdb=" O ALA J 22 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N VAL J 27 " --> pdb=" O THR J 23 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ALA J 33 " --> pdb=" O ASP J 29 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N ASN J 34 " --> pdb=" O SER J 30 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL J 35 " --> pdb=" O THR J 31 " (cutoff:3.500A) Proline residue: J 38 - end of helix Processing helix chain 'J' and resid 47 through 52 Processing helix chain 'J' and resid 52 through 66 removed outlier: 4.271A pdb=" N PHE J 58 " --> pdb=" O VAL J 54 " (cutoff:3.500A) Processing helix chain 'J' and resid 68 through 76 removed outlier: 3.519A pdb=" N LEU J 72 " --> pdb=" O LEU J 68 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG J 75 " --> pdb=" O TRP J 71 " (cutoff:3.500A) Processing helix chain 'J' and resid 77 through 98 Processing helix chain 'J' and resid 101 through 117 removed outlier: 3.753A pdb=" N GLY J 117 " --> pdb=" O GLY J 113 " (cutoff:3.500A) Processing helix chain 'J' and resid 119 through 131 Processing helix chain 'J' and resid 132 through 134 No H-bonds generated for 'chain 'J' and resid 132 through 134' Processing helix chain 'J' and resid 135 through 165 removed outlier: 3.722A pdb=" N THR J 146 " --> pdb=" O LEU J 142 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N VAL J 147 " --> pdb=" O TRP J 143 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA J 150 " --> pdb=" O THR J 146 " (cutoff:3.500A) Proline residue: J 151 - end of helix Proline residue: J 155 - end of helix Processing helix chain 'J' and resid 173 through 189 removed outlier: 3.693A pdb=" N ILE J 177 " --> pdb=" O ILE J 173 " (cutoff:3.500A) Processing helix chain 'J' and resid 202 through 223 removed outlier: 3.834A pdb=" N LEU J 206 " --> pdb=" O ASP J 202 " (cutoff:3.500A) Processing helix chain 'J' and resid 227 through 230 Processing helix chain 'J' and resid 231 through 253 removed outlier: 3.525A pdb=" N LEU J 253 " --> pdb=" O ILE J 249 " (cutoff:3.500A) Processing helix chain 'J' and resid 261 through 266 removed outlier: 4.031A pdb=" N LEU J 264 " --> pdb=" O ASP J 261 " (cutoff:3.500A) Processing helix chain 'J' and resid 267 through 289 removed outlier: 3.661A pdb=" N VAL J 289 " --> pdb=" O PHE J 285 " (cutoff:3.500A) Processing helix chain 'J' and resid 289 through 299 removed outlier: 4.230A pdb=" N GLN J 293 " --> pdb=" O VAL J 289 " (cutoff:3.500A) Processing helix chain 'J' and resid 302 through 309 Processing helix chain 'J' and resid 310 through 314 removed outlier: 3.504A pdb=" N VAL J 313 " --> pdb=" O SER J 310 " (cutoff:3.500A) Processing helix chain 'J' and resid 316 through 327 Proline residue: J 322 - end of helix Processing helix chain 'J' and resid 328 through 332 removed outlier: 3.734A pdb=" N LEU J 331 " --> pdb=" O ALA J 328 " (cutoff:3.500A) removed outlier: 6.830A pdb=" N ASP J 332 " --> pdb=" O HIS J 329 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 328 through 332' Processing helix chain 'J' and resid 333 through 353 Processing helix chain 'J' and resid 360 through 364 Processing helix chain 'J' and resid 365 through 387 removed outlier: 4.273A pdb=" N PHE J 373 " --> pdb=" O PHE J 369 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ALA J 374 " --> pdb=" O ILE J 370 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N PHE J 378 " --> pdb=" O ALA J 374 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE J 379 " --> pdb=" O VAL J 375 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N MET J 380 " --> pdb=" O ALA J 376 " (cutoff:3.500A) Proline residue: J 381 - end of helix Processing helix chain 'J' and resid 391 through 393 No H-bonds generated for 'chain 'J' and resid 391 through 393' Processing helix chain 'J' and resid 394 through 434 removed outlier: 3.681A pdb=" N THR J 419 " --> pdb=" O SER J 415 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N GLU J 434 " --> pdb=" O ALA J 430 " (cutoff:3.500A) Processing helix chain 'J' and resid 443 through 453 removed outlier: 3.593A pdb=" N TYR J 447 " --> pdb=" O ALA J 443 " (cutoff:3.500A) Processing helix chain 'J' and resid 456 through 492 removed outlier: 3.669A pdb=" N VAL J 490 " --> pdb=" O GLY J 486 " (cutoff:3.500A) Processing helix chain 'J' and resid 493 through 498 removed outlier: 3.743A pdb=" N ALA J 498 " --> pdb=" O VAL J 495 " (cutoff:3.500A) Processing helix chain 'G' and resid 2 through 14 removed outlier: 3.660A pdb=" N GLN G 9 " --> pdb=" O GLN G 5 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N LEU G 12 " --> pdb=" O GLN G 8 " (cutoff:3.500A) Processing helix chain 'G' and resid 14 through 36 removed outlier: 3.957A pdb=" N ILE G 31 " --> pdb=" O ALA G 27 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N ASN G 32 " --> pdb=" O PHE G 28 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N GLU G 33 " --> pdb=" O GLU G 29 " (cutoff:3.500A) Processing helix chain 'G' and resid 78 through 147 removed outlier: 3.707A pdb=" N LEU G 117 " --> pdb=" O TYR G 113 " (cutoff:3.500A) Processing helix chain 'G' and resid 150 through 186 removed outlier: 3.771A pdb=" N VAL G 154 " --> pdb=" O ALA G 150 " (cutoff:3.500A) Processing helix chain 'G' and resid 197 through 201 removed outlier: 3.526A pdb=" N PHE G 201 " --> pdb=" O VAL G 198 " (cutoff:3.500A) Processing helix chain 'G' and resid 208 through 220 removed outlier: 3.509A pdb=" N LEU G 212 " --> pdb=" O PRO G 208 " (cutoff:3.500A) Processing helix chain 'G' and resid 220 through 241 Processing helix chain 'G' and resid 242 through 245 Processing helix chain 'G' and resid 293 through 295 No H-bonds generated for 'chain 'G' and resid 293 through 295' Processing helix chain 'G' and resid 296 through 365 removed outlier: 4.086A pdb=" N LYS G 303 " --> pdb=" O ASN G 299 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N SER G 353 " --> pdb=" O VAL G 349 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER G 354 " --> pdb=" O SER G 350 " (cutoff:3.500A) Processing helix chain 'G' and resid 368 through 405 removed outlier: 3.690A pdb=" N VAL G 372 " --> pdb=" O THR G 368 " (cutoff:3.500A) Processing helix chain 'G' and resid 412 through 417 removed outlier: 3.840A pdb=" N ASN G 417 " --> pdb=" O LEU G 413 " (cutoff:3.500A) Processing helix chain 'H' and resid 2 through 14 removed outlier: 3.992A pdb=" N LEU H 12 " --> pdb=" O GLN H 8 " (cutoff:3.500A) Processing helix chain 'H' and resid 14 through 36 removed outlier: 3.862A pdb=" N ILE H 31 " --> pdb=" O ALA H 27 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ASN H 32 " --> pdb=" O PHE H 28 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N GLU H 33 " --> pdb=" O GLU H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 37 through 39 No H-bonds generated for 'chain 'H' and resid 37 through 39' Processing helix chain 'H' and resid 77 through 147 removed outlier: 4.459A pdb=" N TRP H 81 " --> pdb=" O ASP H 77 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ARG H 82 " --> pdb=" O MET H 78 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA H 83 " --> pdb=" O SER H 79 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N VAL H 116 " --> pdb=" O ALA H 112 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N LEU H 117 " --> pdb=" O TYR H 113 " (cutoff:3.500A) Processing helix chain 'H' and resid 150 through 187 removed outlier: 3.834A pdb=" N VAL H 154 " --> pdb=" O ALA H 150 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ILE H 185 " --> pdb=" O GLN H 181 " (cutoff:3.500A) Processing helix chain 'H' and resid 198 through 201 removed outlier: 3.746A pdb=" N PHE H 201 " --> pdb=" O VAL H 198 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 198 through 201' Processing helix chain 'H' and resid 208 through 220 Processing helix chain 'H' and resid 220 through 242 Processing helix chain 'H' and resid 295 through 365 removed outlier: 4.289A pdb=" N ASN H 299 " --> pdb=" O GLY H 295 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLN H 301 " --> pdb=" O MET H 297 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N VAL H 302 " --> pdb=" O VAL H 298 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LYS H 303 " --> pdb=" O ASN H 299 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ASN H 335 " --> pdb=" O PHE H 331 " (cutoff:3.500A) Processing helix chain 'H' and resid 368 through 405 removed outlier: 3.745A pdb=" N VAL H 372 " --> pdb=" O THR H 368 " (cutoff:3.500A) Processing helix chain 'H' and resid 408 through 417 removed outlier: 3.676A pdb=" N ALA H 414 " --> pdb=" O GLN H 410 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N LEU H 415 " --> pdb=" O ASP H 411 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ASN H 416 " --> pdb=" O LEU H 412 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ASN H 417 " --> pdb=" O LEU H 413 " (cutoff:3.500A) Processing helix chain 'I' and resid 2 through 14 removed outlier: 3.639A pdb=" N LEU I 12 " --> pdb=" O GLN I 8 " (cutoff:3.500A) Processing helix chain 'I' and resid 14 through 36 removed outlier: 3.595A pdb=" N ARG I 18 " --> pdb=" O ASN I 14 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ILE I 31 " --> pdb=" O ALA I 27 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N ASN I 32 " --> pdb=" O PHE I 28 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLU I 33 " --> pdb=" O GLU I 29 " (cutoff:3.500A) Processing helix chain 'I' and resid 37 through 39 No H-bonds generated for 'chain 'I' and resid 37 through 39' Processing helix chain 'I' and resid 77 through 147 removed outlier: 4.288A pdb=" N TRP I 81 " --> pdb=" O ASP I 77 " (cutoff:3.500A) Processing helix chain 'I' and resid 150 through 187 removed outlier: 3.787A pdb=" N VAL I 154 " --> pdb=" O ALA I 150 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ILE I 185 " --> pdb=" O GLN I 181 " (cutoff:3.500A) Processing helix chain 'I' and resid 198 through 201 removed outlier: 3.753A pdb=" N PHE I 201 " --> pdb=" O VAL I 198 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 198 through 201' Processing helix chain 'I' and resid 208 through 217 removed outlier: 3.546A pdb=" N LEU I 212 " --> pdb=" O PRO I 208 " (cutoff:3.500A) Processing helix chain 'I' and resid 221 through 242 Processing helix chain 'I' and resid 243 through 245 No H-bonds generated for 'chain 'I' and resid 243 through 245' Processing helix chain 'I' and resid 298 through 365 removed outlier: 3.835A pdb=" N LYS I 303 " --> pdb=" O ASN I 299 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N GLN I 304 " --> pdb=" O SER I 300 " (cutoff:3.500A) Processing helix chain 'I' and resid 369 through 405 Processing helix chain 'I' and resid 408 through 417 removed outlier: 3.907A pdb=" N LEU I 412 " --> pdb=" O ASN I 408 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA I 414 " --> pdb=" O GLN I 410 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N LEU I 415 " --> pdb=" O ASP I 411 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ASN I 417 " --> pdb=" O LEU I 413 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 49 through 52 Processing sheet with id=AA2, first strand: chain 'A' and resid 56 through 58 removed outlier: 5.268A pdb=" N LEU A 292 " --> pdb=" O PRO A 320 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N ARG A 322 " --> pdb=" O VAL A 290 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 62 through 64 removed outlier: 4.101A pdb=" N MET A 244 " --> pdb=" O ILE A 64 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 217 through 219 removed outlier: 3.891A pdb=" N VAL A 90 " --> pdb=" O ILE A 218 " (cutoff:3.500A) removed outlier: 7.834A pdb=" N LEU A 89 " --> pdb=" O VAL A 75 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N VAL A 75 " --> pdb=" O LEU A 89 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N THR A 91 " --> pdb=" O THR A 73 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 49 through 52 removed outlier: 5.935A pdb=" N VAL B 289 " --> pdb=" O GLU B 324 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N GLU B 324 " --> pdb=" O VAL B 289 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N GLY B 291 " --> pdb=" O ARG B 322 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL B 254 " --> pdb=" O ILE B 323 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 62 through 64 removed outlier: 3.989A pdb=" N MET B 244 " --> pdb=" O ILE B 64 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 217 through 219 removed outlier: 3.939A pdb=" N VAL B 90 " --> pdb=" O ILE B 218 " (cutoff:3.500A) removed outlier: 7.821A pdb=" N LEU B 89 " --> pdb=" O VAL B 75 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N VAL B 75 " --> pdb=" O LEU B 89 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N THR B 91 " --> pdb=" O THR B 73 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 258 through 259 Processing sheet with id=AA9, first strand: chain 'C' and resid 49 through 58 removed outlier: 9.854A pdb=" N THR C 52 " --> pdb=" O LYS C 259 " (cutoff:3.500A) removed outlier: 9.327A pdb=" N LYS C 259 " --> pdb=" O THR C 52 " (cutoff:3.500A) removed outlier: 4.956A pdb=" N ASP C 54 " --> pdb=" O ASN C 257 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ASN C 257 " --> pdb=" O ASP C 54 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N LEU C 292 " --> pdb=" O PRO C 320 " (cutoff:3.500A) removed outlier: 6.771A pdb=" N ARG C 322 " --> pdb=" O VAL C 290 " (cutoff:3.500A) removed outlier: 7.176A pdb=" N THR C 341 " --> pdb=" O ASP C 54 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N ASP C 54 " --> pdb=" O THR C 341 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 62 through 64 removed outlier: 4.099A pdb=" N MET C 244 " --> pdb=" O ILE C 64 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 217 through 219 removed outlier: 6.835A pdb=" N ILE C 218 " --> pdb=" O LEU C 89 " (cutoff:3.500A) removed outlier: 7.866A pdb=" N LEU C 89 " --> pdb=" O VAL C 75 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N VAL C 75 " --> pdb=" O LEU C 89 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N THR C 91 " --> pdb=" O THR C 73 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 365 through 366 removed outlier: 3.662A pdb=" N ALA C 365 " --> pdb=" O VAL D 75 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N THR D 91 " --> pdb=" O THR D 73 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N VAL D 75 " --> pdb=" O LEU D 89 " (cutoff:3.500A) removed outlier: 7.649A pdb=" N LEU D 89 " --> pdb=" O VAL D 75 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N VAL D 90 " --> pdb=" O ILE D 218 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'D' and resid 50 through 58 removed outlier: 9.783A pdb=" N THR D 52 " --> pdb=" O LYS D 259 " (cutoff:3.500A) removed outlier: 9.347A pdb=" N LYS D 259 " --> pdb=" O THR D 52 " (cutoff:3.500A) removed outlier: 5.338A pdb=" N ASP D 54 " --> pdb=" O ASN D 257 " (cutoff:3.500A) removed outlier: 5.483A pdb=" N LEU D 292 " --> pdb=" O PRO D 320 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N ARG D 322 " --> pdb=" O VAL D 290 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N THR D 341 " --> pdb=" O ASP D 54 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N ASP D 54 " --> pdb=" O THR D 341 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'D' and resid 62 through 63 removed outlier: 6.603A pdb=" N ALA D 245 " --> pdb=" O SER D 227 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 49 through 58 removed outlier: 9.687A pdb=" N THR E 52 " --> pdb=" O LYS E 259 " (cutoff:3.500A) removed outlier: 9.372A pdb=" N LYS E 259 " --> pdb=" O THR E 52 " (cutoff:3.500A) removed outlier: 5.169A pdb=" N ASP E 54 " --> pdb=" O ASN E 257 " (cutoff:3.500A) removed outlier: 5.467A pdb=" N LEU E 292 " --> pdb=" O PRO E 320 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N ARG E 322 " --> pdb=" O VAL E 290 " (cutoff:3.500A) removed outlier: 7.313A pdb=" N THR E 341 " --> pdb=" O ASP E 54 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N ASP E 54 " --> pdb=" O THR E 341 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'E' and resid 62 through 64 removed outlier: 4.161A pdb=" N MET E 244 " --> pdb=" O ILE E 64 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'E' and resid 217 through 219 removed outlier: 6.908A pdb=" N ILE E 218 " --> pdb=" O LEU E 89 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N LYS E 74 " --> pdb=" O THR E 91 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLY E 70 " --> pdb=" O ILE E 237 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'F' and resid 49 through 58 removed outlier: 9.512A pdb=" N THR F 52 " --> pdb=" O LYS F 259 " (cutoff:3.500A) removed outlier: 9.085A pdb=" N LYS F 259 " --> pdb=" O THR F 52 " (cutoff:3.500A) removed outlier: 4.877A pdb=" N ASP F 54 " --> pdb=" O ASN F 257 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N PHE F 258 " --> pdb=" O LEU F 319 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N GLY F 291 " --> pdb=" O ARG F 322 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N GLU F 324 " --> pdb=" O VAL F 289 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N VAL F 289 " --> pdb=" O GLU F 324 " (cutoff:3.500A) removed outlier: 6.822A pdb=" N VAL F 283 " --> pdb=" O THR F 276 " (cutoff:3.500A) removed outlier: 5.287A pdb=" N THR F 276 " --> pdb=" O VAL F 283 " (cutoff:3.500A) removed outlier: 7.297A pdb=" N THR F 341 " --> pdb=" O ASP F 54 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N ASP F 54 " --> pdb=" O THR F 341 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'F' and resid 62 through 63 Processing sheet with id=AC2, first strand: chain 'F' and resid 217 through 219 removed outlier: 6.775A pdb=" N ILE F 218 " --> pdb=" O LEU F 89 " (cutoff:3.500A) removed outlier: 7.661A pdb=" N LEU F 89 " --> pdb=" O VAL F 75 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N VAL F 75 " --> pdb=" O LEU F 89 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N THR F 91 " --> pdb=" O THR F 73 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 41 through 44 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 41 through 44 current: chain 'G' and resid 247 through 256 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 280 through 281 current: chain 'H' and resid 66 through 76 removed outlier: 4.092A pdb=" N THR H 254 " --> pdb=" O LEU H 69 " (cutoff:3.500A) removed outlier: 6.597A pdb=" N LEU H 248 " --> pdb=" O ILE H 75 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLY H 255 " --> pdb=" O GLN H 281 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N GLN H 281 " --> pdb=" O GLY H 255 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N SER H 257 " --> pdb=" O MET H 279 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N MET H 279 " --> pdb=" O SER H 257 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 279 through 281 current: chain 'I' and resid 63 through 76 removed outlier: 4.202A pdb=" N THR I 65 " --> pdb=" O ASP I 258 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N ASP I 258 " --> pdb=" O THR I 65 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALA I 67 " --> pdb=" O ILE I 256 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N LEU I 248 " --> pdb=" O ILE I 75 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N MET I 279 " --> pdb=" O SER I 257 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N SER I 277 " --> pdb=" O THR I 259 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'G' and resid 192 through 194 Processing sheet with id=AC5, first strand: chain 'H' and resid 61 through 62 removed outlier: 4.263A pdb=" N ASN H 61 " --> pdb=" O SER H 262 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N SER H 262 " --> pdb=" O ASN H 61 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC5 Processing sheet with id=AC6, first strand: chain 'H' and resid 192 through 196 removed outlier: 3.626A pdb=" N LYS H 421 " --> pdb=" O ALA H 195 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'I' and resid 192 through 196 1888 hydrogen bonds defined for protein. 5523 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: 10.77 Time building geometry restraints manager: 8.56 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 5224 1.32 - 1.44: 7405 1.44 - 1.57: 17521 1.57 - 1.69: 0 1.69 - 1.81: 165 Bond restraints: 30315 Sorted by residual: bond pdb=" C ILE I 151 " pdb=" O ILE I 151 " ideal model delta sigma weight residual 1.237 1.198 0.040 1.23e-02 6.61e+03 1.04e+01 bond pdb=" N HIS D 48 " pdb=" CA HIS D 48 " ideal model delta sigma weight residual 1.456 1.497 -0.042 1.32e-02 5.74e+03 9.96e+00 bond pdb=" N ILE F 120 " pdb=" CA ILE F 120 " ideal model delta sigma weight residual 1.460 1.499 -0.039 1.26e-02 6.30e+03 9.66e+00 bond pdb=" N ILE B 155 " pdb=" CA ILE B 155 " ideal model delta sigma weight residual 1.459 1.497 -0.038 1.25e-02 6.40e+03 9.30e+00 bond pdb=" C ARG D 20 " pdb=" O ARG D 20 " ideal model delta sigma weight residual 1.236 1.201 0.035 1.15e-02 7.56e+03 9.23e+00 ... (remaining 30310 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.61: 39818 1.61 - 3.22: 1136 3.22 - 4.82: 272 4.82 - 6.43: 19 6.43 - 8.04: 1 Bond angle restraints: 41246 Sorted by residual: angle pdb=" N ARG D 20 " pdb=" CA ARG D 20 " pdb=" C ARG D 20 " ideal model delta sigma weight residual 111.11 103.07 8.04 1.20e+00 6.94e-01 4.49e+01 angle pdb=" CA ARG D 20 " pdb=" C ARG D 20 " pdb=" O ARG D 20 " ideal model delta sigma weight residual 120.90 115.09 5.81 1.07e+00 8.73e-01 2.95e+01 angle pdb=" CA ILE I 151 " pdb=" C ILE I 151 " pdb=" O ILE I 151 " ideal model delta sigma weight residual 120.57 115.11 5.46 1.07e+00 8.73e-01 2.60e+01 angle pdb=" N ASN B 144 " pdb=" CA ASN B 144 " pdb=" C ASN B 144 " ideal model delta sigma weight residual 111.75 105.33 6.42 1.28e+00 6.10e-01 2.52e+01 angle pdb=" CA ASN B 153 " pdb=" C ASN B 153 " pdb=" O ASN B 153 " ideal model delta sigma weight residual 122.63 116.70 5.93 1.29e+00 6.01e-01 2.11e+01 ... (remaining 41241 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.78: 17474 17.78 - 35.55: 741 35.55 - 53.33: 192 53.33 - 71.11: 66 71.11 - 88.89: 25 Dihedral angle restraints: 18498 sinusoidal: 7170 harmonic: 11328 Sorted by residual: dihedral pdb=" CD ARG C 145 " pdb=" NE ARG C 145 " pdb=" CZ ARG C 145 " pdb=" NH1 ARG C 145 " ideal model delta sinusoidal sigma weight residual 0.00 88.78 -88.78 1 1.00e+01 1.00e-02 9.39e+01 dihedral pdb=" CD ARG D 22 " pdb=" NE ARG D 22 " pdb=" CZ ARG D 22 " pdb=" NH1 ARG D 22 " ideal model delta sinusoidal sigma weight residual 0.00 83.40 -83.40 1 1.00e+01 1.00e-02 8.50e+01 dihedral pdb=" CD ARG B 145 " pdb=" NE ARG B 145 " pdb=" CZ ARG B 145 " pdb=" NH1 ARG B 145 " ideal model delta sinusoidal sigma weight residual 0.00 -80.40 80.40 1 1.00e+01 1.00e-02 8.00e+01 ... (remaining 18495 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.054: 4052 0.054 - 0.108: 622 0.108 - 0.162: 165 0.162 - 0.217: 46 0.217 - 0.271: 4 Chirality restraints: 4889 Sorted by residual: chirality pdb=" CA ILE I 292 " pdb=" N ILE I 292 " pdb=" C ILE I 292 " pdb=" CB ILE I 292 " both_signs ideal model delta sigma weight residual False 2.43 2.70 -0.27 2.00e-01 2.50e+01 1.83e+00 chirality pdb=" CB VAL H 146 " pdb=" CA VAL H 146 " pdb=" CG1 VAL H 146 " pdb=" CG2 VAL H 146 " both_signs ideal model delta sigma weight residual False -2.63 -2.38 -0.25 2.00e-01 2.50e+01 1.57e+00 chirality pdb=" CG LEU D 24 " pdb=" CB LEU D 24 " pdb=" CD1 LEU D 24 " pdb=" CD2 LEU D 24 " both_signs ideal model delta sigma weight residual False -2.59 -2.35 -0.24 2.00e-01 2.50e+01 1.46e+00 ... (remaining 4886 not shown) Planarity restraints: 5392 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG C 145 " -1.096 9.50e-02 1.11e+02 4.91e-01 1.45e+02 pdb=" NE ARG C 145 " 0.066 2.00e-02 2.50e+03 pdb=" CZ ARG C 145 " 0.011 2.00e-02 2.50e+03 pdb=" NH1 ARG C 145 " -0.014 2.00e-02 2.50e+03 pdb=" NH2 ARG C 145 " -0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG D 22 " 1.091 9.50e-02 1.11e+02 4.89e-01 1.44e+02 pdb=" NE ARG D 22 " -0.065 2.00e-02 2.50e+03 pdb=" CZ ARG D 22 " -0.013 2.00e-02 2.50e+03 pdb=" NH1 ARG D 22 " 0.012 2.00e-02 2.50e+03 pdb=" NH2 ARG D 22 " 0.018 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG B 145 " 1.082 9.50e-02 1.11e+02 4.85e-01 1.42e+02 pdb=" NE ARG B 145 " -0.065 2.00e-02 2.50e+03 pdb=" CZ ARG B 145 " -0.012 2.00e-02 2.50e+03 pdb=" NH1 ARG B 145 " 0.010 2.00e-02 2.50e+03 pdb=" NH2 ARG B 145 " 0.019 2.00e-02 2.50e+03 ... (remaining 5389 not shown) Histogram of nonbonded interaction distances: 1.61 - 2.26: 9 2.26 - 2.92: 13290 2.92 - 3.58: 43699 3.58 - 4.24: 65897 4.24 - 4.90: 112983 Nonbonded interactions: 235878 Sorted by model distance: nonbonded pdb=" OE1 GLU C 158 " pdb=" CD2 LEU H 148 " model vdw 1.606 3.460 nonbonded pdb=" O LEU D 154 " pdb=" OG1 THR H 368 " model vdw 1.781 3.040 nonbonded pdb=" O PHE I 76 " pdb=" OG1 THR I 247 " model vdw 2.119 3.040 nonbonded pdb=" OD2 ASP H 77 " pdb=" OG SER H 79 " model vdw 2.176 3.040 nonbonded pdb=" CD GLU C 158 " pdb=" CD2 LEU H 148 " model vdw 2.204 3.690 ... (remaining 235873 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 'A' selection = (chain 'B' and resid 47 through 390) selection = (chain 'C' and resid 47 through 390) selection = (chain 'D' and resid 47 through 390) selection = chain 'E' selection = chain 'F' } ncs_group { reference = chain 'G' selection = chain 'H' selection = chain 'I' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.750 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 1.180 Check model and map are aligned: 0.230 Set scattering table: 0.300 Process input model: 65.260 Find NCS groups from input model: 1.160 Set up NCS constraints: 0.160 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.980 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 75.050 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7018 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 0.043 30315 Z= 0.280 Angle : 0.641 8.038 41246 Z= 0.441 Chirality : 0.046 0.271 4889 Planarity : 0.024 0.491 5392 Dihedral : 12.060 88.886 11154 Min Nonbonded Distance : 1.606 Molprobity Statistics. All-atom Clashscore : 3.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.39 % Favored : 96.61 % Rotamer: Outliers : 0.15 % Allowed : 5.51 % Favored : 94.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.30 (0.14), residues: 3860 helix: 2.69 (0.11), residues: 1974 sheet: -0.90 (0.23), residues: 501 loop : -1.24 (0.16), residues: 1385 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP J 482 HIS 0.004 0.001 HIS C 48 PHE 0.011 0.001 PHE J 247 TYR 0.014 0.001 TYR I 7 ARG 0.015 0.001 ARG B 229 Details of bonding type rmsd hydrogen bonds : bond 0.17669 ( 1888) hydrogen bonds : angle 6.09732 ( 5523) covalent geometry : bond 0.00429 (30315) covalent geometry : angle 0.64107 (41246) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1325 residues out of total 3232 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 1320 time to evaluate : 3.505 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: A 53 ASP cc_start: 0.7104 (t0) cc_final: 0.6594 (t0) REVERT: A 56 TYR cc_start: 0.6733 (m-80) cc_final: 0.6288 (m-80) REVERT: A 128 ASN cc_start: 0.7287 (t0) cc_final: 0.7021 (t0) REVERT: A 173 GLN cc_start: 0.7293 (mm-40) cc_final: 0.6969 (mm-40) REVERT: A 184 ASN cc_start: 0.7408 (t0) cc_final: 0.7170 (t0) REVERT: A 187 MET cc_start: 0.8025 (mmm) cc_final: 0.7772 (mmm) REVERT: A 205 GLU cc_start: 0.7527 (tp30) cc_final: 0.7319 (tp30) REVERT: A 216 THR cc_start: 0.8350 (m) cc_final: 0.8069 (t) REVERT: A 225 TYR cc_start: 0.7999 (m-80) cc_final: 0.7222 (m-80) REVERT: A 247 VAL cc_start: 0.8929 (t) cc_final: 0.8572 (m) REVERT: A 259 LYS cc_start: 0.7908 (mtmm) cc_final: 0.7523 (mtmm) REVERT: A 284 LYS cc_start: 0.7786 (mtpp) cc_final: 0.7259 (mtpp) REVERT: A 294 MET cc_start: 0.5498 (mmm) cc_final: 0.5175 (mmm) REVERT: A 326 ASP cc_start: 0.6717 (t70) cc_final: 0.6513 (t0) REVERT: A 340 SER cc_start: 0.7663 (t) cc_final: 0.7369 (p) REVERT: B 50 GLU cc_start: 0.7405 (mm-30) cc_final: 0.7165 (mm-30) REVERT: B 66 SER cc_start: 0.7861 (t) cc_final: 0.7635 (p) REVERT: B 84 LYS cc_start: 0.7702 (mttp) cc_final: 0.7386 (mttp) REVERT: B 133 LYS cc_start: 0.7386 (mtpp) cc_final: 0.7133 (mtpp) REVERT: B 141 SER cc_start: 0.6752 (t) cc_final: 0.6218 (p) REVERT: B 142 ASP cc_start: 0.5687 (t0) cc_final: 0.4316 (t0) REVERT: B 143 TYR cc_start: 0.7742 (t80) cc_final: 0.7465 (t80) REVERT: B 145 ARG cc_start: 0.7670 (mtm-85) cc_final: 0.7357 (mtt-85) REVERT: B 161 GLN cc_start: 0.7939 (tp40) cc_final: 0.7606 (tp-100) REVERT: B 165 ASP cc_start: 0.7086 (m-30) cc_final: 0.6875 (m-30) REVERT: B 187 MET cc_start: 0.7447 (mmm) cc_final: 0.7245 (mtm) REVERT: B 195 ASP cc_start: 0.7266 (m-30) cc_final: 0.6758 (m-30) REVERT: B 207 ARG cc_start: 0.7624 (mtt90) cc_final: 0.7395 (mtt-85) REVERT: B 258 PHE cc_start: 0.7604 (m-80) cc_final: 0.7296 (m-80) REVERT: B 300 PHE cc_start: 0.7742 (m-10) cc_final: 0.7514 (m-10) REVERT: B 332 GLN cc_start: 0.7141 (tm-30) cc_final: 0.6463 (tm-30) REVERT: B 333 TYR cc_start: 0.7787 (m-80) cc_final: 0.7467 (m-80) REVERT: B 368 THR cc_start: 0.7199 (t) cc_final: 0.6872 (t) REVERT: B 386 LYS cc_start: 0.7717 (tttt) cc_final: 0.7427 (tttt) REVERT: C 56 TYR cc_start: 0.7286 (m-80) cc_final: 0.6773 (m-80) REVERT: C 106 THR cc_start: 0.7963 (p) cc_final: 0.7678 (m) REVERT: C 130 GLU cc_start: 0.7568 (tp30) cc_final: 0.7290 (tp30) REVERT: C 154 LEU cc_start: 0.7229 (mp) cc_final: 0.6725 (mt) REVERT: C 185 GLN cc_start: 0.6965 (tp40) cc_final: 0.6688 (tm-30) REVERT: C 195 ASP cc_start: 0.7821 (m-30) cc_final: 0.7619 (m-30) REVERT: C 200 GLN cc_start: 0.7349 (mt0) cc_final: 0.7086 (mt0) REVERT: C 266 MET cc_start: 0.7311 (mtm) cc_final: 0.7069 (mtp) REVERT: D 64 ILE cc_start: 0.8446 (mm) cc_final: 0.8216 (mm) REVERT: D 138 LYS cc_start: 0.7322 (tttt) cc_final: 0.6665 (tttt) REVERT: D 184 ASN cc_start: 0.7514 (t0) cc_final: 0.7310 (t0) REVERT: D 187 MET cc_start: 0.7377 (mmm) cc_final: 0.6768 (tpp) REVERT: D 218 ILE cc_start: 0.7914 (mt) cc_final: 0.7672 (mt) REVERT: D 219 ILE cc_start: 0.8209 (mm) cc_final: 0.7860 (mm) REVERT: D 225 TYR cc_start: 0.8325 (m-80) cc_final: 0.8045 (m-80) REVERT: D 259 LYS cc_start: 0.7767 (mttt) cc_final: 0.6716 (mmtp) REVERT: D 265 ASN cc_start: 0.6933 (m-40) cc_final: 0.6601 (m110) REVERT: D 288 LYS cc_start: 0.8346 (ptpt) cc_final: 0.7824 (mtmm) REVERT: D 304 PRO cc_start: 0.7330 (Cg_endo) cc_final: 0.7113 (Cg_exo) REVERT: D 313 ILE cc_start: 0.7605 (mp) cc_final: 0.7394 (mp) REVERT: D 353 GLN cc_start: 0.6792 (pt0) cc_final: 0.5955 (pt0) REVERT: D 357 ASN cc_start: 0.7853 (p0) cc_final: 0.7579 (p0) REVERT: D 372 ILE cc_start: 0.8634 (mp) cc_final: 0.8427 (mm) REVERT: D 378 ASN cc_start: 0.7956 (m-40) cc_final: 0.7670 (m110) REVERT: D 384 ILE cc_start: 0.8259 (mt) cc_final: 0.7935 (mm) REVERT: E 53 ASP cc_start: 0.6811 (t70) cc_final: 0.5935 (t70) REVERT: E 71 SER cc_start: 0.7650 (p) cc_final: 0.7444 (t) REVERT: E 93 ASP cc_start: 0.8214 (t0) cc_final: 0.7870 (t70) REVERT: E 103 LYS cc_start: 0.7259 (tttm) cc_final: 0.7028 (tttm) REVERT: E 133 LYS cc_start: 0.7921 (ttmm) cc_final: 0.7663 (mtpp) REVERT: E 192 LYS cc_start: 0.7603 (mmmm) cc_final: 0.6638 (mmmm) REVERT: E 200 GLN cc_start: 0.7650 (mm-40) cc_final: 0.7281 (mp10) REVERT: E 201 GLN cc_start: 0.8306 (tt0) cc_final: 0.8026 (tt0) REVERT: E 211 LEU cc_start: 0.8684 (mt) cc_final: 0.8474 (mt) REVERT: E 225 TYR cc_start: 0.8582 (m-80) cc_final: 0.7388 (m-80) REVERT: E 229 ARG cc_start: 0.7991 (ttp80) cc_final: 0.7486 (ptm-80) REVERT: E 283 VAL cc_start: 0.8472 (t) cc_final: 0.8236 (m) REVERT: E 294 MET cc_start: 0.6658 (mmm) cc_final: 0.6170 (mmp) REVERT: F 138 LYS cc_start: 0.7312 (ttpt) cc_final: 0.7010 (ttpp) REVERT: F 141 SER cc_start: 0.8106 (m) cc_final: 0.7489 (p) REVERT: F 154 LEU cc_start: 0.6562 (mt) cc_final: 0.6248 (mp) REVERT: F 196 GLN cc_start: 0.8219 (mm-40) cc_final: 0.7671 (mm-40) REVERT: F 206 VAL cc_start: 0.8300 (t) cc_final: 0.7825 (p) REVERT: F 217 ARG cc_start: 0.7602 (mtt180) cc_final: 0.6825 (ptp-110) REVERT: F 244 MET cc_start: 0.7508 (ptm) cc_final: 0.7303 (ptp) REVERT: F 251 ASN cc_start: 0.7497 (m110) cc_final: 0.7288 (m-40) REVERT: F 273 THR cc_start: 0.8284 (m) cc_final: 0.7990 (t) REVERT: F 274 ILE cc_start: 0.8091 (mp) cc_final: 0.7874 (mm) REVERT: F 283 VAL cc_start: 0.7154 (p) cc_final: 0.6879 (m) REVERT: F 294 MET cc_start: 0.6057 (mtp) cc_final: 0.5803 (mtp) REVERT: F 373 SER cc_start: 0.8504 (t) cc_final: 0.8055 (p) REVERT: F 383 ASP cc_start: 0.7343 (m-30) cc_final: 0.7060 (m-30) REVERT: J 28 LEU cc_start: 0.7824 (tp) cc_final: 0.7503 (tt) REVERT: J 44 LEU cc_start: 0.7350 (mt) cc_final: 0.7115 (mt) REVERT: J 161 ILE cc_start: 0.7747 (mm) cc_final: 0.7494 (mm) REVERT: J 184 MET cc_start: 0.7470 (mtm) cc_final: 0.7105 (mtm) REVERT: J 219 MET cc_start: 0.7122 (tmt) cc_final: 0.6861 (tmt) REVERT: J 220 LEU cc_start: 0.7571 (mt) cc_final: 0.7208 (mm) REVERT: J 299 TYR cc_start: 0.7536 (m-80) cc_final: 0.7234 (m-80) REVERT: J 301 TYR cc_start: 0.7618 (m-80) cc_final: 0.7206 (m-80) REVERT: J 327 PHE cc_start: 0.6177 (t80) cc_final: 0.5749 (t80) REVERT: J 357 PRO cc_start: 0.8179 (Cg_exo) cc_final: 0.7698 (Cg_endo) REVERT: J 382 LEU cc_start: 0.7236 (tp) cc_final: 0.6928 (tt) REVERT: J 411 SER cc_start: 0.7821 (m) cc_final: 0.7491 (p) REVERT: J 447 TYR cc_start: 0.8329 (m-80) cc_final: 0.7846 (m-80) REVERT: J 458 GLN cc_start: 0.7542 (tt0) cc_final: 0.7298 (tt0) REVERT: J 487 ILE cc_start: 0.8106 (mt) cc_final: 0.7812 (mm) REVERT: G 19 LYS cc_start: 0.6677 (tttm) cc_final: 0.6307 (tttm) REVERT: G 23 ASP cc_start: 0.6497 (m-30) cc_final: 0.6128 (m-30) REVERT: G 29 GLU cc_start: 0.5714 (tp30) cc_final: 0.5474 (tp30) REVERT: G 47 ASP cc_start: 0.5784 (p0) cc_final: 0.5446 (p0) REVERT: G 95 ASP cc_start: 0.7130 (t70) cc_final: 0.6794 (t0) REVERT: G 103 GLN cc_start: 0.7101 (mt0) cc_final: 0.6812 (mm-40) REVERT: G 127 GLN cc_start: 0.7548 (tm-30) cc_final: 0.7227 (tm-30) REVERT: G 181 GLN cc_start: 0.8055 (mm-40) cc_final: 0.7763 (tp40) REVERT: G 186 THR cc_start: 0.7328 (p) cc_final: 0.5960 (p) REVERT: G 215 GLU cc_start: 0.6430 (tm-30) cc_final: 0.5687 (tm-30) REVERT: G 221 LEU cc_start: 0.7333 (mt) cc_final: 0.6832 (mm) REVERT: G 242 ASP cc_start: 0.5771 (t0) cc_final: 0.5446 (t0) REVERT: G 303 LYS cc_start: 0.7743 (mtpp) cc_final: 0.7187 (mtpp) REVERT: G 317 GLU cc_start: 0.7170 (tp30) cc_final: 0.6741 (tp30) REVERT: G 321 ARG cc_start: 0.7320 (mtt180) cc_final: 0.6984 (mtt180) REVERT: G 368 THR cc_start: 0.7859 (t) cc_final: 0.7502 (m) REVERT: G 374 ASP cc_start: 0.7509 (t70) cc_final: 0.7020 (t0) REVERT: G 391 TYR cc_start: 0.7772 (m-10) cc_final: 0.7515 (m-80) REVERT: G 401 LYS cc_start: 0.8095 (tptm) cc_final: 0.7881 (tppp) REVERT: H 7 TYR cc_start: 0.7509 (t80) cc_final: 0.7260 (t80) REVERT: H 29 GLU cc_start: 0.6751 (tp30) cc_final: 0.6476 (tp30) REVERT: H 237 ILE cc_start: 0.8208 (mt) cc_final: 0.7246 (mt) REVERT: H 248 LEU cc_start: 0.7170 (mt) cc_final: 0.6821 (mt) REVERT: H 302 VAL cc_start: 0.7725 (t) cc_final: 0.7144 (m) REVERT: H 337 SER cc_start: 0.8275 (m) cc_final: 0.7995 (p) REVERT: H 356 ASP cc_start: 0.7145 (t0) cc_final: 0.6883 (t0) REVERT: H 374 ASP cc_start: 0.6769 (t0) cc_final: 0.6504 (t0) REVERT: H 412 LEU cc_start: 0.7265 (tp) cc_final: 0.7003 (tt) REVERT: I 8 GLN cc_start: 0.7726 (mm-40) cc_final: 0.7258 (mm-40) REVERT: I 29 GLU cc_start: 0.6321 (tp30) cc_final: 0.6059 (tp30) REVERT: I 42 LEU cc_start: 0.6720 (tt) cc_final: 0.5444 (tt) REVERT: I 130 LYS cc_start: 0.8395 (ttpt) cc_final: 0.8130 (ttpt) REVERT: I 145 ASN cc_start: 0.7731 (t0) cc_final: 0.7494 (t0) REVERT: I 158 ARG cc_start: 0.7577 (mtt180) cc_final: 0.7356 (mtt180) REVERT: I 168 GLU cc_start: 0.7155 (tt0) cc_final: 0.6388 (tt0) REVERT: I 212 LEU cc_start: 0.8543 (tp) cc_final: 0.8207 (tt) REVERT: I 215 GLU cc_start: 0.7189 (tp30) cc_final: 0.6907 (tp30) REVERT: I 223 LEU cc_start: 0.8331 (pp) cc_final: 0.7060 (mt) REVERT: I 224 LEU cc_start: 0.8137 (tp) cc_final: 0.7561 (mt) REVERT: I 225 GLN cc_start: 0.6867 (tm-30) cc_final: 0.6570 (tm-30) REVERT: I 232 LEU cc_start: 0.8146 (pp) cc_final: 0.7753 (pp) REVERT: I 235 GLU cc_start: 0.6956 (tp30) cc_final: 0.6708 (tp30) REVERT: I 394 LEU cc_start: 0.8494 (mt) cc_final: 0.8184 (mm) REVERT: I 395 ILE cc_start: 0.8591 (mm) cc_final: 0.8154 (mm) REVERT: I 398 LEU cc_start: 0.8311 (tp) cc_final: 0.8068 (tp) outliers start: 5 outliers final: 0 residues processed: 1325 average time/residue: 0.5246 time to fit residues: 1064.5276 Evaluate side-chains 1094 residues out of total 3232 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1094 time to evaluate : 3.996 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 382 random chunks: chunk 322 optimal weight: 2.9990 chunk 289 optimal weight: 5.9990 chunk 160 optimal weight: 0.0050 chunk 98 optimal weight: 1.9990 chunk 195 optimal weight: 0.7980 chunk 154 optimal weight: 1.9990 chunk 299 optimal weight: 0.6980 chunk 115 optimal weight: 0.9980 chunk 182 optimal weight: 0.5980 chunk 222 optimal weight: 0.0870 chunk 346 optimal weight: 20.0000 overall best weight: 0.4372 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 61 GLN A 180 GLN A 200 GLN A 311 ASN A 327 GLN A 332 GLN B 162 HIS B 180 GLN B 265 ASN B 388 ASN C 61 GLN C 67 GLN C 124 GLN C 232 GLN D 182 ASN D 306 GLN D 388 ASN E 117 GLN E 124 GLN E 201 GLN E 236 GLN E 257 ASN F 67 GLN F 162 HIS F 179 GLN ** F 262 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 346 ASN J 166 HIS G 8 GLN ** G 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 173 ASN G 241 GLN G 315 GLN H 8 GLN H 14 ASN ** H 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 103 GLN H 173 ASN H 230 GLN H 244 HIS ** I 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 127 GLN I 184 GLN I 220 ASN ** I 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 320 HIS I 325 GLN I 332 ASN I 335 ASN Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3762 r_free = 0.3762 target = 0.124055 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3488 r_free = 0.3488 target = 0.106374 restraints weight = 59789.928| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3536 r_free = 0.3536 target = 0.109440 restraints weight = 26502.159| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 46)----------------| | r_work = 0.3565 r_free = 0.3565 target = 0.111343 restraints weight = 14291.456| |-----------------------------------------------------------------------------| r_work (final): 0.3559 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7302 moved from start: 0.2825 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 30315 Z= 0.169 Angle : 0.617 9.292 41246 Z= 0.324 Chirality : 0.042 0.248 4889 Planarity : 0.005 0.107 5392 Dihedral : 3.792 21.227 4179 Min Nonbonded Distance : 2.420 Molprobity Statistics. All-atom Clashscore : 7.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.44 % Favored : 97.56 % Rotamer: Outliers : 2.57 % Allowed : 16.18 % Favored : 81.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.08 (0.14), residues: 3860 helix: 3.28 (0.11), residues: 2011 sheet: -0.44 (0.23), residues: 503 loop : -0.95 (0.16), residues: 1346 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.001 TRP E 312 HIS 0.010 0.001 HIS J 166 PHE 0.024 0.002 PHE I 331 TYR 0.031 0.002 TYR G 307 ARG 0.010 0.001 ARG G 18 Details of bonding type rmsd hydrogen bonds : bond 0.07705 ( 1888) hydrogen bonds : angle 4.61131 ( 5523) covalent geometry : bond 0.00337 (30315) covalent geometry : angle 0.61728 (41246) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1255 residues out of total 3232 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 83 poor density : 1172 time to evaluate : 3.369 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: A 50 GLU cc_start: 0.6710 (mm-30) cc_final: 0.6438 (mm-30) REVERT: A 53 ASP cc_start: 0.6785 (t0) cc_final: 0.6277 (t0) REVERT: A 56 TYR cc_start: 0.6893 (m-80) cc_final: 0.5959 (m-80) REVERT: A 65 MET cc_start: 0.7349 (mtt) cc_final: 0.7071 (mtm) REVERT: A 79 ASN cc_start: 0.7454 (t0) cc_final: 0.7232 (t0) REVERT: A 123 LYS cc_start: 0.7680 (mttt) cc_final: 0.7238 (mtmm) REVERT: A 128 ASN cc_start: 0.7859 (t0) cc_final: 0.7496 (t0) REVERT: A 130 GLU cc_start: 0.6935 (mm-30) cc_final: 0.6162 (mm-30) REVERT: A 133 LYS cc_start: 0.8259 (mtpt) cc_final: 0.7967 (mtpp) REVERT: A 138 LYS cc_start: 0.7274 (mttt) cc_final: 0.6966 (ttmm) REVERT: A 146 ARG cc_start: 0.7532 (ttm-80) cc_final: 0.7250 (mtt90) REVERT: A 151 ASN cc_start: 0.7698 (m-40) cc_final: 0.7470 (m-40) REVERT: A 159 GLU cc_start: 0.7497 (mp0) cc_final: 0.7277 (mp0) REVERT: A 171 GLN cc_start: 0.8104 (tp40) cc_final: 0.7832 (tp40) REVERT: A 173 GLN cc_start: 0.7406 (mm-40) cc_final: 0.6951 (mm-40) REVERT: A 225 TYR cc_start: 0.8198 (m-80) cc_final: 0.7255 (m-80) REVERT: A 247 VAL cc_start: 0.8654 (t) cc_final: 0.8259 (m) REVERT: A 259 LYS cc_start: 0.8028 (mtmm) cc_final: 0.7616 (mtmm) REVERT: A 294 MET cc_start: 0.6225 (mmm) cc_final: 0.5683 (mmm) REVERT: A 371 GLU cc_start: 0.7277 (pm20) cc_final: 0.6903 (pm20) REVERT: B 50 GLU cc_start: 0.7122 (mm-30) cc_final: 0.6844 (mm-30) REVERT: B 66 SER cc_start: 0.7890 (t) cc_final: 0.7633 (p) REVERT: B 84 LYS cc_start: 0.7444 (mttp) cc_final: 0.7044 (mttp) REVERT: B 117 GLN cc_start: 0.7061 (OUTLIER) cc_final: 0.6647 (tt0) REVERT: B 133 LYS cc_start: 0.7624 (mtpp) cc_final: 0.7420 (mtpp) REVERT: B 142 ASP cc_start: 0.6521 (t0) cc_final: 0.5516 (t0) REVERT: B 143 TYR cc_start: 0.8285 (t80) cc_final: 0.7867 (t80) REVERT: B 146 ARG cc_start: 0.7494 (mtt-85) cc_final: 0.7049 (mtt-85) REVERT: B 154 LEU cc_start: 0.6927 (mt) cc_final: 0.6718 (tp) REVERT: B 157 ARG cc_start: 0.7281 (mtp-110) cc_final: 0.6869 (mtm110) REVERT: B 161 GLN cc_start: 0.8047 (tp40) cc_final: 0.7633 (tp-100) REVERT: B 164 ARG cc_start: 0.7411 (ttm-80) cc_final: 0.6993 (ttm-80) REVERT: B 179 GLN cc_start: 0.7535 (mm-40) cc_final: 0.7184 (tp40) REVERT: B 187 MET cc_start: 0.6929 (mmm) cc_final: 0.6721 (mtm) REVERT: B 244 MET cc_start: 0.7908 (ptp) cc_final: 0.7511 (ptp) REVERT: B 251 ASN cc_start: 0.7409 (p0) cc_final: 0.7141 (p0) REVERT: B 292 LEU cc_start: 0.7752 (mm) cc_final: 0.7439 (tp) REVERT: B 328 LYS cc_start: 0.7637 (mmpt) cc_final: 0.7019 (mmpt) REVERT: B 330 LEU cc_start: 0.7892 (tt) cc_final: 0.7568 (tp) REVERT: B 371 GLU cc_start: 0.6765 (mt-10) cc_final: 0.6436 (mt-10) REVERT: B 386 LYS cc_start: 0.7911 (tttt) cc_final: 0.7536 (tttt) REVERT: C 130 GLU cc_start: 0.7561 (tp30) cc_final: 0.7266 (tp30) REVERT: C 161 GLN cc_start: 0.7502 (tp40) cc_final: 0.6300 (tp40) REVERT: C 164 ARG cc_start: 0.7093 (ttp80) cc_final: 0.6236 (ttp80) REVERT: C 185 GLN cc_start: 0.7094 (tp40) cc_final: 0.6728 (tm-30) REVERT: C 200 GLN cc_start: 0.6970 (mt0) cc_final: 0.6516 (mt0) REVERT: C 207 ARG cc_start: 0.7823 (mtm-85) cc_final: 0.7526 (mtm-85) REVERT: C 294 MET cc_start: 0.7217 (mmm) cc_final: 0.6996 (mmm) REVERT: C 302 LEU cc_start: 0.8709 (tp) cc_final: 0.8451 (tt) REVERT: C 315 VAL cc_start: 0.8352 (p) cc_final: 0.8064 (m) REVERT: C 328 LYS cc_start: 0.8126 (mttt) cc_final: 0.7833 (mttt) REVERT: C 332 GLN cc_start: 0.6722 (tp40) cc_final: 0.6504 (tp40) REVERT: C 379 LYS cc_start: 0.7604 (ttmt) cc_final: 0.7348 (ttmt) REVERT: D 53 ASP cc_start: 0.7418 (p0) cc_final: 0.7177 (p0) REVERT: D 54 ASP cc_start: 0.6467 (t0) cc_final: 0.5964 (t0) REVERT: D 64 ILE cc_start: 0.8369 (mm) cc_final: 0.8140 (mm) REVERT: D 138 LYS cc_start: 0.7753 (tttt) cc_final: 0.6968 (tttt) REVERT: D 184 ASN cc_start: 0.7703 (t0) cc_final: 0.7435 (t0) REVERT: D 187 MET cc_start: 0.7363 (mmm) cc_final: 0.6720 (tpp) REVERT: D 218 ILE cc_start: 0.7950 (mt) cc_final: 0.7711 (mt) REVERT: D 219 ILE cc_start: 0.8281 (mm) cc_final: 0.7938 (mm) REVERT: D 247 VAL cc_start: 0.8881 (t) cc_final: 0.8488 (m) REVERT: D 252 MET cc_start: 0.6385 (mtt) cc_final: 0.6157 (mtt) REVERT: D 259 LYS cc_start: 0.7811 (mttt) cc_final: 0.7599 (mttm) REVERT: D 284 LYS cc_start: 0.6840 (mttp) cc_final: 0.6562 (mttp) REVERT: D 288 LYS cc_start: 0.8205 (ptpt) cc_final: 0.7519 (mtmm) REVERT: D 327 GLN cc_start: 0.7817 (mm-40) cc_final: 0.7166 (mm110) REVERT: D 331 GLU cc_start: 0.6945 (mp0) cc_final: 0.6303 (mp0) REVERT: D 345 VAL cc_start: 0.8346 (t) cc_final: 0.7963 (m) REVERT: D 353 GLN cc_start: 0.6729 (pt0) cc_final: 0.6186 (pt0) REVERT: D 378 ASN cc_start: 0.7947 (m-40) cc_final: 0.7554 (m-40) REVERT: E 65 MET cc_start: 0.7167 (mmm) cc_final: 0.6630 (mmm) REVERT: E 71 SER cc_start: 0.7577 (p) cc_final: 0.7353 (t) REVERT: E 103 LYS cc_start: 0.7153 (tttm) cc_final: 0.6757 (mtpp) REVERT: E 133 LYS cc_start: 0.8001 (ttmm) cc_final: 0.7750 (mtpp) REVERT: E 200 GLN cc_start: 0.7285 (mm-40) cc_final: 0.7032 (mm-40) REVERT: E 204 THR cc_start: 0.8544 (p) cc_final: 0.8315 (p) REVERT: E 210 TRP cc_start: 0.8273 (t60) cc_final: 0.7855 (t60) REVERT: E 211 LEU cc_start: 0.8510 (mt) cc_final: 0.8251 (mm) REVERT: E 229 ARG cc_start: 0.7859 (ttp80) cc_final: 0.7523 (ptm-80) REVERT: E 240 THR cc_start: 0.8059 (p) cc_final: 0.7715 (p) REVERT: E 251 ASN cc_start: 0.7252 (t0) cc_final: 0.6977 (t0) REVERT: E 260 GLU cc_start: 0.7256 (pt0) cc_final: 0.6999 (pt0) REVERT: E 283 VAL cc_start: 0.8587 (t) cc_final: 0.8186 (m) REVERT: E 294 MET cc_start: 0.6316 (mmm) cc_final: 0.5807 (mmm) REVERT: E 306 GLN cc_start: 0.6969 (mm-40) cc_final: 0.6628 (mp10) REVERT: E 312 TRP cc_start: 0.7958 (t60) cc_final: 0.7456 (t60) REVERT: E 339 LEU cc_start: 0.7344 (mt) cc_final: 0.7013 (mt) REVERT: E 346 ASN cc_start: 0.7692 (m-40) cc_final: 0.7367 (m-40) REVERT: F 78 ASP cc_start: 0.7040 (t0) cc_final: 0.6801 (t0) REVERT: F 128 ASN cc_start: 0.6970 (m-40) cc_final: 0.6654 (t0) REVERT: F 138 LYS cc_start: 0.7715 (ttpt) cc_final: 0.7489 (ttpp) REVERT: F 141 SER cc_start: 0.8185 (m) cc_final: 0.7580 (p) REVERT: F 154 LEU cc_start: 0.7292 (mt) cc_final: 0.6857 (mm) REVERT: F 158 GLU cc_start: 0.6851 (tp30) cc_final: 0.6392 (tp30) REVERT: F 196 GLN cc_start: 0.8195 (mm-40) cc_final: 0.7254 (mm-40) REVERT: F 217 ARG cc_start: 0.6873 (mtt180) cc_final: 0.6549 (ttm-80) REVERT: F 273 THR cc_start: 0.8200 (m) cc_final: 0.7739 (t) REVERT: F 275 THR cc_start: 0.7738 (m) cc_final: 0.7394 (p) REVERT: F 283 VAL cc_start: 0.7188 (p) cc_final: 0.6922 (m) REVERT: F 288 LYS cc_start: 0.8008 (OUTLIER) cc_final: 0.7736 (mtmt) REVERT: F 294 MET cc_start: 0.6097 (mtp) cc_final: 0.5825 (mtp) REVERT: F 314 LYS cc_start: 0.7924 (ttmm) cc_final: 0.7515 (tppt) REVERT: F 364 VAL cc_start: 0.8001 (t) cc_final: 0.7602 (p) REVERT: F 382 ASP cc_start: 0.7588 (t0) cc_final: 0.7372 (m-30) REVERT: F 383 ASP cc_start: 0.6878 (m-30) cc_final: 0.6413 (m-30) REVERT: J 21 LEU cc_start: 0.8028 (mt) cc_final: 0.7825 (mm) REVERT: J 32 ILE cc_start: 0.7752 (tt) cc_final: 0.7491 (tp) REVERT: J 40 ILE cc_start: 0.8110 (mt) cc_final: 0.7767 (pt) REVERT: J 87 ILE cc_start: 0.8485 (tt) cc_final: 0.8068 (pt) REVERT: J 122 LEU cc_start: 0.7862 (OUTLIER) cc_final: 0.7567 (mp) REVERT: J 161 ILE cc_start: 0.8018 (mm) cc_final: 0.7657 (tt) REVERT: J 184 MET cc_start: 0.7576 (mtm) cc_final: 0.7042 (mtm) REVERT: J 219 MET cc_start: 0.7153 (tmt) cc_final: 0.6910 (tmt) REVERT: J 251 TRP cc_start: 0.5807 (t-100) cc_final: 0.5287 (t-100) REVERT: J 268 ARG cc_start: 0.7638 (ttt90) cc_final: 0.7136 (mmm-85) REVERT: J 271 THR cc_start: 0.7945 (m) cc_final: 0.7540 (p) REVERT: J 301 TYR cc_start: 0.8127 (m-80) cc_final: 0.7918 (m-10) REVERT: J 327 PHE cc_start: 0.6539 (t80) cc_final: 0.5769 (t80) REVERT: J 333 MET cc_start: 0.7093 (mtm) cc_final: 0.6320 (ttm) REVERT: J 339 PHE cc_start: 0.7757 (t80) cc_final: 0.7501 (t80) REVERT: J 342 ILE cc_start: 0.7920 (mm) cc_final: 0.7688 (tp) REVERT: J 357 PRO cc_start: 0.8156 (Cg_exo) cc_final: 0.7933 (Cg_endo) REVERT: J 382 LEU cc_start: 0.7754 (tp) cc_final: 0.7502 (tt) REVERT: J 384 THR cc_start: 0.7403 (m) cc_final: 0.7169 (p) REVERT: J 406 ARG cc_start: 0.7411 (ttp80) cc_final: 0.7011 (ttp80) REVERT: J 411 SER cc_start: 0.7702 (m) cc_final: 0.7259 (p) REVERT: J 416 ILE cc_start: 0.7900 (mt) cc_final: 0.7591 (tp) REVERT: J 446 MET cc_start: 0.7432 (tpt) cc_final: 0.7229 (tpt) REVERT: J 458 GLN cc_start: 0.7655 (tt0) cc_final: 0.7318 (tt0) REVERT: J 491 LEU cc_start: 0.8139 (mt) cc_final: 0.7710 (pp) REVERT: G 3 LEU cc_start: 0.8845 (OUTLIER) cc_final: 0.8439 (tp) REVERT: G 5 GLN cc_start: 0.8082 (mt0) cc_final: 0.7633 (mt0) REVERT: G 18 ARG cc_start: 0.7262 (OUTLIER) cc_final: 0.7057 (mtt-85) REVERT: G 29 GLU cc_start: 0.7000 (tp30) cc_final: 0.5922 (tp30) REVERT: G 30 LYS cc_start: 0.8484 (tttt) cc_final: 0.8278 (tttt) REVERT: G 32 ASN cc_start: 0.7866 (m-40) cc_final: 0.6609 (p0) REVERT: G 81 TRP cc_start: 0.7231 (m100) cc_final: 0.6997 (m100) REVERT: G 87 GLN cc_start: 0.8368 (tp40) cc_final: 0.7889 (tp40) REVERT: G 88 GLU cc_start: 0.8023 (pt0) cc_final: 0.7759 (pt0) REVERT: G 98 TYR cc_start: 0.8142 (t80) cc_final: 0.7882 (t80) REVERT: G 105 LEU cc_start: 0.9135 (tp) cc_final: 0.8933 (tt) REVERT: G 127 GLN cc_start: 0.7951 (tm-30) cc_final: 0.7619 (tm-30) REVERT: G 158 ARG cc_start: 0.7470 (tpt170) cc_final: 0.7241 (tpt170) REVERT: G 164 VAL cc_start: 0.8540 (m) cc_final: 0.8297 (p) REVERT: G 168 GLU cc_start: 0.8156 (tt0) cc_final: 0.7935 (tt0) REVERT: G 181 GLN cc_start: 0.8544 (mm-40) cc_final: 0.7667 (tm-30) REVERT: G 185 ILE cc_start: 0.8493 (tp) cc_final: 0.8258 (tt) REVERT: G 192 GLU cc_start: 0.7103 (tt0) cc_final: 0.6889 (tt0) REVERT: G 215 GLU cc_start: 0.7344 (tm-30) cc_final: 0.6606 (tm-30) REVERT: G 217 GLU cc_start: 0.7987 (tm-30) cc_final: 0.7688 (mm-30) REVERT: G 230 GLN cc_start: 0.8366 (pt0) cc_final: 0.7900 (pp30) REVERT: G 236 GLN cc_start: 0.8358 (mt0) cc_final: 0.7930 (mp10) REVERT: G 299 ASN cc_start: 0.8093 (m-40) cc_final: 0.7672 (m-40) REVERT: G 301 GLN cc_start: 0.7826 (mp10) cc_final: 0.7474 (mp10) REVERT: G 303 LYS cc_start: 0.8513 (mtpp) cc_final: 0.8241 (mtpp) REVERT: G 317 GLU cc_start: 0.7945 (tp30) cc_final: 0.7075 (tp30) REVERT: G 321 ARG cc_start: 0.8367 (mtt180) cc_final: 0.7707 (mtt180) REVERT: G 344 TYR cc_start: 0.8088 (m-80) cc_final: 0.7881 (m-80) REVERT: G 345 LYS cc_start: 0.8607 (ttmt) cc_final: 0.8339 (ttmm) REVERT: G 374 ASP cc_start: 0.7537 (t70) cc_final: 0.7101 (t0) REVERT: G 385 GLU cc_start: 0.7393 (mm-30) cc_final: 0.6807 (mm-30) REVERT: G 397 GLN cc_start: 0.7610 (OUTLIER) cc_final: 0.7393 (mt0) REVERT: G 401 LYS cc_start: 0.8521 (tptm) cc_final: 0.8047 (tppp) REVERT: H 14 ASN cc_start: 0.7600 (t0) cc_final: 0.7103 (t0) REVERT: H 18 ARG cc_start: 0.7180 (mtp85) cc_final: 0.6961 (mtp85) REVERT: H 24 ARG cc_start: 0.8310 (ttp80) cc_final: 0.8058 (ttp80) REVERT: H 29 GLU cc_start: 0.7726 (tp30) cc_final: 0.6845 (tp30) REVERT: H 30 LYS cc_start: 0.8467 (ttpt) cc_final: 0.7726 (ttpt) REVERT: H 87 GLN cc_start: 0.7667 (tp40) cc_final: 0.7004 (tp-100) REVERT: H 89 LYS cc_start: 0.8732 (mmmt) cc_final: 0.8301 (mmmt) REVERT: H 94 GLN cc_start: 0.7832 (tp40) cc_final: 0.7558 (tp40) REVERT: H 98 TYR cc_start: 0.8412 (t80) cc_final: 0.8178 (t80) REVERT: H 113 TYR cc_start: 0.7878 (t80) cc_final: 0.7291 (t80) REVERT: H 114 PHE cc_start: 0.8303 (m-80) cc_final: 0.8072 (m-80) REVERT: H 123 LEU cc_start: 0.8508 (tp) cc_final: 0.8160 (mt) REVERT: H 127 GLN cc_start: 0.7836 (mt0) cc_final: 0.7596 (mm110) REVERT: H 135 ARG cc_start: 0.7927 (ttm-80) cc_final: 0.7503 (mmm160) REVERT: H 139 GLN cc_start: 0.8083 (tt0) cc_final: 0.7729 (tm-30) REVERT: H 143 ARG cc_start: 0.7567 (ttp-110) cc_final: 0.6930 (ttp-170) REVERT: H 168 GLU cc_start: 0.8204 (tt0) cc_final: 0.7153 (tt0) REVERT: H 169 LEU cc_start: 0.8730 (tt) cc_final: 0.8408 (tp) REVERT: H 179 VAL cc_start: 0.8845 (t) cc_final: 0.8588 (m) REVERT: H 180 GLU cc_start: 0.8333 (mm-30) cc_final: 0.8113 (mm-30) REVERT: H 184 GLN cc_start: 0.8312 (OUTLIER) cc_final: 0.7310 (tp-100) REVERT: H 231 ASP cc_start: 0.7490 (t0) cc_final: 0.7283 (t0) REVERT: H 234 ARG cc_start: 0.7666 (mmm-85) cc_final: 0.7164 (mmm-85) REVERT: H 237 ILE cc_start: 0.8729 (mt) cc_final: 0.8408 (mt) REVERT: H 248 LEU cc_start: 0.8576 (mt) cc_final: 0.8358 (mm) REVERT: H 314 GLU cc_start: 0.7607 (mm-30) cc_final: 0.7285 (mm-30) REVERT: H 317 GLU cc_start: 0.7405 (tp30) cc_final: 0.7049 (tp30) REVERT: H 321 ARG cc_start: 0.8143 (mtt180) cc_final: 0.7725 (mtt180) REVERT: H 328 ARG cc_start: 0.7982 (mtt-85) cc_final: 0.7611 (mtt-85) REVERT: H 337 SER cc_start: 0.8704 (m) cc_final: 0.8168 (p) REVERT: H 356 ASP cc_start: 0.8102 (t0) cc_final: 0.7785 (t0) REVERT: H 358 MET cc_start: 0.7717 (tpp) cc_final: 0.7514 (mmm) REVERT: H 362 TYR cc_start: 0.8434 (t80) cc_final: 0.8181 (t80) REVERT: H 367 ARG cc_start: 0.8258 (tpp80) cc_final: 0.7670 (tpp80) REVERT: H 374 ASP cc_start: 0.7944 (t0) cc_final: 0.7570 (t0) REVERT: H 412 LEU cc_start: 0.8507 (tp) cc_final: 0.8151 (tp) REVERT: H 421 LYS cc_start: 0.8623 (mttt) cc_final: 0.8377 (mttt) REVERT: I 8 GLN cc_start: 0.8127 (mm-40) cc_final: 0.7513 (mm-40) REVERT: I 11 ARG cc_start: 0.7559 (ttp80) cc_final: 0.6309 (ttp80) REVERT: I 29 GLU cc_start: 0.7451 (tp30) cc_final: 0.6662 (tp30) REVERT: I 31 ILE cc_start: 0.9025 (mt) cc_final: 0.8811 (mm) REVERT: I 42 LEU cc_start: 0.7379 (tt) cc_final: 0.6497 (tp) REVERT: I 99 GLN cc_start: 0.8264 (mt0) cc_final: 0.8032 (mt0) REVERT: I 135 ARG cc_start: 0.7929 (tpp-160) cc_final: 0.7592 (tpp-160) REVERT: I 138 ASP cc_start: 0.8307 (t0) cc_final: 0.8092 (t0) REVERT: I 212 LEU cc_start: 0.9096 (tp) cc_final: 0.8813 (tt) REVERT: I 215 GLU cc_start: 0.7990 (tp30) cc_final: 0.7369 (tp30) REVERT: I 224 LEU cc_start: 0.8643 (tp) cc_final: 0.8399 (mp) REVERT: I 225 GLN cc_start: 0.7705 (tm-30) cc_final: 0.7178 (tm-30) REVERT: I 227 ARG cc_start: 0.7487 (mtm-85) cc_final: 0.7149 (mtt-85) REVERT: I 235 GLU cc_start: 0.7942 (tp30) cc_final: 0.7473 (tp30) REVERT: I 236 GLN cc_start: 0.8194 (mt0) cc_final: 0.7955 (mt0) REVERT: I 238 ARG cc_start: 0.7885 (mpt180) cc_final: 0.7409 (mpt180) REVERT: I 297 MET cc_start: 0.5632 (tmm) cc_final: 0.5404 (tmm) REVERT: I 306 GLN cc_start: 0.8381 (pt0) cc_final: 0.8020 (mt0) REVERT: I 325 GLN cc_start: 0.8335 (OUTLIER) cc_final: 0.8005 (pp30) REVERT: I 394 LEU cc_start: 0.8732 (mt) cc_final: 0.8401 (mm) REVERT: I 396 ASN cc_start: 0.8272 (m-40) cc_final: 0.7768 (m-40) REVERT: I 404 LEU cc_start: 0.9147 (tp) cc_final: 0.8930 (tp) outliers start: 83 outliers final: 45 residues processed: 1201 average time/residue: 0.6594 time to fit residues: 1202.0024 Evaluate side-chains 1159 residues out of total 3232 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 1106 time to evaluate : 3.016 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 263 ILE Chi-restraints excluded: chain A residue 273 THR Chi-restraints excluded: chain A residue 288 LYS Chi-restraints excluded: chain A residue 330 LEU Chi-restraints excluded: chain A residue 354 VAL Chi-restraints excluded: chain B residue 117 GLN Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 272 VAL Chi-restraints excluded: chain C residue 187 MET Chi-restraints excluded: chain C residue 286 THR Chi-restraints excluded: chain C residue 292 LEU Chi-restraints excluded: chain C residue 330 LEU Chi-restraints excluded: chain C residue 340 SER Chi-restraints excluded: chain D residue 84 LYS Chi-restraints excluded: chain D residue 169 SER Chi-restraints excluded: chain D residue 337 ILE Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 149 LEU Chi-restraints excluded: chain E residue 214 GLU Chi-restraints excluded: chain E residue 273 THR Chi-restraints excluded: chain E residue 275 THR Chi-restraints excluded: chain E residue 284 LYS Chi-restraints excluded: chain E residue 296 THR Chi-restraints excluded: chain E residue 344 SER Chi-restraints excluded: chain E residue 386 LYS Chi-restraints excluded: chain F residue 162 HIS Chi-restraints excluded: chain F residue 194 GLU Chi-restraints excluded: chain F residue 288 LYS Chi-restraints excluded: chain F residue 386 LYS Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain G residue 3 LEU Chi-restraints excluded: chain G residue 11 ARG Chi-restraints excluded: chain G residue 18 ARG Chi-restraints excluded: chain G residue 35 ARG Chi-restraints excluded: chain G residue 49 THR Chi-restraints excluded: chain G residue 183 ARG Chi-restraints excluded: chain G residue 197 ASN Chi-restraints excluded: chain G residue 232 LEU Chi-restraints excluded: chain G residue 279 MET Chi-restraints excluded: chain G residue 397 GLN Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 184 GLN Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 310 VAL Chi-restraints excluded: chain H residue 353 SER Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain I residue 146 VAL Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 325 GLN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 382 random chunks: chunk 175 optimal weight: 3.9990 chunk 361 optimal weight: 0.9980 chunk 242 optimal weight: 1.9990 chunk 205 optimal weight: 0.5980 chunk 352 optimal weight: 5.9990 chunk 337 optimal weight: 2.9990 chunk 129 optimal weight: 0.0970 chunk 293 optimal weight: 3.9990 chunk 42 optimal weight: 1.9990 chunk 7 optimal weight: 2.9990 chunk 316 optimal weight: 4.9990 overall best weight: 1.1382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 67 GLN A 116 HIS B 162 HIS B 388 ASN C 117 GLN D 196 GLN E 63 GLN E 236 GLN E 311 ASN F 116 HIS F 162 HIS F 251 ASN F 346 ASN J 166 HIS J 368 GLN ** G 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 299 ASN ** H 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 139 GLN I 73 GLN ** I 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 127 GLN I 320 HIS Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3647 r_free = 0.3647 target = 0.116347 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3348 r_free = 0.3348 target = 0.098019 restraints weight = 59136.334| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3397 r_free = 0.3397 target = 0.101027 restraints weight = 26309.094| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3429 r_free = 0.3429 target = 0.102917 restraints weight = 14373.201| |-----------------------------------------------------------------------------| r_work (final): 0.3414 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7459 moved from start: 0.4373 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.065 30315 Z= 0.221 Angle : 0.663 12.280 41246 Z= 0.349 Chirality : 0.045 0.219 4889 Planarity : 0.005 0.094 5392 Dihedral : 4.158 22.495 4179 Min Nonbonded Distance : 2.428 Molprobity Statistics. All-atom Clashscore : 8.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.82 % Favored : 97.18 % Rotamer: Outliers : 4.24 % Allowed : 17.30 % Favored : 78.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.84 (0.14), residues: 3860 helix: 3.01 (0.11), residues: 2007 sheet: -0.42 (0.23), residues: 504 loop : -0.97 (0.16), residues: 1349 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP J 421 HIS 0.044 0.002 HIS F 162 PHE 0.022 0.002 PHE H 288 TYR 0.029 0.002 TYR G 293 ARG 0.030 0.001 ARG I 234 Details of bonding type rmsd hydrogen bonds : bond 0.07335 ( 1888) hydrogen bonds : angle 4.54629 ( 5523) covalent geometry : bond 0.00462 (30315) covalent geometry : angle 0.66300 (41246) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1386 residues out of total 3232 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 137 poor density : 1249 time to evaluate : 3.288 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: A 49 PHE cc_start: 0.7054 (m-80) cc_final: 0.6608 (m-80) REVERT: A 50 GLU cc_start: 0.6785 (mm-30) cc_final: 0.6364 (mm-30) REVERT: A 53 ASP cc_start: 0.6983 (t0) cc_final: 0.6691 (t0) REVERT: A 56 TYR cc_start: 0.7499 (m-80) cc_final: 0.6374 (m-80) REVERT: A 79 ASN cc_start: 0.7734 (t0) cc_final: 0.7517 (t0) REVERT: A 84 LYS cc_start: 0.8333 (ttmm) cc_final: 0.8029 (mtpp) REVERT: A 122 SER cc_start: 0.7908 (m) cc_final: 0.7679 (t) REVERT: A 138 LYS cc_start: 0.8137 (mttt) cc_final: 0.7884 (tttp) REVERT: A 143 TYR cc_start: 0.8087 (t80) cc_final: 0.7824 (t80) REVERT: A 144 ASN cc_start: 0.7833 (m-40) cc_final: 0.7573 (m-40) REVERT: A 146 ARG cc_start: 0.7712 (ttm-80) cc_final: 0.6786 (mtt90) REVERT: A 158 GLU cc_start: 0.7770 (mm-30) cc_final: 0.7135 (tm-30) REVERT: A 171 GLN cc_start: 0.8148 (tp40) cc_final: 0.7882 (tp40) REVERT: A 173 GLN cc_start: 0.7715 (mm-40) cc_final: 0.7311 (mm-40) REVERT: A 174 LEU cc_start: 0.8146 (tp) cc_final: 0.7930 (tp) REVERT: A 201 GLN cc_start: 0.7116 (tt0) cc_final: 0.6897 (mt0) REVERT: A 225 TYR cc_start: 0.8188 (m-80) cc_final: 0.7151 (m-80) REVERT: A 237 ILE cc_start: 0.7832 (mm) cc_final: 0.7593 (pt) REVERT: A 247 VAL cc_start: 0.8773 (t) cc_final: 0.8414 (m) REVERT: A 259 LYS cc_start: 0.8189 (mtmm) cc_final: 0.7756 (mtmm) REVERT: A 284 LYS cc_start: 0.7495 (mtpp) cc_final: 0.7285 (mtpp) REVERT: A 296 THR cc_start: 0.8365 (p) cc_final: 0.8125 (t) REVERT: A 306 GLN cc_start: 0.6591 (tp-100) cc_final: 0.6295 (tp-100) REVERT: A 324 GLU cc_start: 0.6230 (tp30) cc_final: 0.5865 (tp30) REVERT: A 332 GLN cc_start: 0.7366 (mm110) cc_final: 0.7163 (mp10) REVERT: B 84 LYS cc_start: 0.7432 (mttp) cc_final: 0.7214 (mttp) REVERT: B 117 GLN cc_start: 0.7408 (OUTLIER) cc_final: 0.6970 (tt0) REVERT: B 130 GLU cc_start: 0.7108 (mm-30) cc_final: 0.6866 (tm-30) REVERT: B 133 LYS cc_start: 0.7857 (mtpp) cc_final: 0.7526 (mtpp) REVERT: B 138 LYS cc_start: 0.8485 (ttpp) cc_final: 0.8154 (ttpp) REVERT: B 142 ASP cc_start: 0.6882 (t0) cc_final: 0.6140 (t0) REVERT: B 143 TYR cc_start: 0.8470 (t80) cc_final: 0.8092 (t80) REVERT: B 157 ARG cc_start: 0.7014 (mtp-110) cc_final: 0.6772 (mtp-110) REVERT: B 158 GLU cc_start: 0.7324 (tt0) cc_final: 0.6890 (tm-30) REVERT: B 161 GLN cc_start: 0.8103 (tp40) cc_final: 0.7222 (tm-30) REVERT: B 162 HIS cc_start: 0.7910 (m-70) cc_final: 0.7498 (m90) REVERT: B 171 GLN cc_start: 0.8098 (tp-100) cc_final: 0.7795 (tp-100) REVERT: B 194 GLU cc_start: 0.7499 (pp20) cc_final: 0.7224 (pp20) REVERT: B 195 ASP cc_start: 0.6721 (m-30) cc_final: 0.6441 (m-30) REVERT: B 207 ARG cc_start: 0.7358 (mtt-85) cc_final: 0.6923 (mtt-85) REVERT: B 284 LYS cc_start: 0.8082 (mtpt) cc_final: 0.7786 (mtpt) REVERT: B 319 LEU cc_start: 0.7952 (tp) cc_final: 0.7729 (tp) REVERT: B 328 LYS cc_start: 0.7901 (mmpt) cc_final: 0.7347 (mmpt) REVERT: B 330 LEU cc_start: 0.8082 (tt) cc_final: 0.7748 (tp) REVERT: B 368 THR cc_start: 0.7351 (t) cc_final: 0.7050 (p) REVERT: B 371 GLU cc_start: 0.6962 (mt-10) cc_final: 0.6726 (mt-10) REVERT: B 386 LYS cc_start: 0.8116 (tttt) cc_final: 0.7773 (tttt) REVERT: C 83 VAL cc_start: 0.7336 (m) cc_final: 0.7072 (p) REVERT: C 130 GLU cc_start: 0.7667 (tp30) cc_final: 0.7452 (tp30) REVERT: C 133 LYS cc_start: 0.8231 (mtpt) cc_final: 0.7900 (mtpt) REVERT: C 138 LYS cc_start: 0.7524 (tttt) cc_final: 0.7306 (mtpp) REVERT: C 155 ILE cc_start: 0.8125 (mm) cc_final: 0.7857 (mm) REVERT: C 158 GLU cc_start: 0.7458 (tt0) cc_final: 0.7247 (tt0) REVERT: C 164 ARG cc_start: 0.7006 (ttp80) cc_final: 0.6353 (ttp80) REVERT: C 200 GLN cc_start: 0.6983 (mt0) cc_final: 0.6562 (mt0) REVERT: C 207 ARG cc_start: 0.7889 (mtm-85) cc_final: 0.7677 (mtm-85) REVERT: C 231 VAL cc_start: 0.8311 (t) cc_final: 0.7872 (p) REVERT: C 253 TRP cc_start: 0.8586 (p90) cc_final: 0.8353 (p90) REVERT: C 302 LEU cc_start: 0.8583 (tp) cc_final: 0.8294 (tt) REVERT: C 328 LYS cc_start: 0.8283 (mttt) cc_final: 0.7996 (mttt) REVERT: C 373 SER cc_start: 0.8476 (t) cc_final: 0.8270 (p) REVERT: D 50 GLU cc_start: 0.6722 (tp30) cc_final: 0.6300 (tp30) REVERT: D 54 ASP cc_start: 0.6893 (t0) cc_final: 0.6397 (t0) REVERT: D 73 THR cc_start: 0.8551 (m) cc_final: 0.8316 (m) REVERT: D 117 GLN cc_start: 0.7738 (tt0) cc_final: 0.7204 (tt0) REVERT: D 121 ASN cc_start: 0.7800 (m-40) cc_final: 0.7546 (m-40) REVERT: D 129 ILE cc_start: 0.8326 (mt) cc_final: 0.8069 (mm) REVERT: D 138 LYS cc_start: 0.8031 (tttt) cc_final: 0.7597 (tttt) REVERT: D 146 ARG cc_start: 0.8112 (mtt90) cc_final: 0.7826 (mpt-90) REVERT: D 157 ARG cc_start: 0.7422 (mtm110) cc_final: 0.7124 (mtm110) REVERT: D 158 GLU cc_start: 0.7790 (tt0) cc_final: 0.7565 (tt0) REVERT: D 189 LEU cc_start: 0.7588 (tp) cc_final: 0.7362 (tt) REVERT: D 247 VAL cc_start: 0.8854 (t) cc_final: 0.8596 (m) REVERT: D 253 TRP cc_start: 0.8470 (p90) cc_final: 0.8208 (p90) REVERT: D 259 LYS cc_start: 0.8192 (mttt) cc_final: 0.7875 (mttm) REVERT: D 326 ASP cc_start: 0.7175 (t0) cc_final: 0.6239 (t0) REVERT: D 327 GLN cc_start: 0.7837 (mm-40) cc_final: 0.7515 (mm110) REVERT: D 331 GLU cc_start: 0.7093 (mp0) cc_final: 0.6561 (mp0) REVERT: D 345 VAL cc_start: 0.8509 (t) cc_final: 0.8129 (m) REVERT: D 366 VAL cc_start: 0.8634 (t) cc_final: 0.8418 (p) REVERT: D 378 ASN cc_start: 0.7959 (m-40) cc_final: 0.7150 (m-40) REVERT: D 382 ASP cc_start: 0.7271 (m-30) cc_final: 0.6891 (m-30) REVERT: E 53 ASP cc_start: 0.7082 (t70) cc_final: 0.6743 (t70) REVERT: E 65 MET cc_start: 0.7207 (mmm) cc_final: 0.6959 (mmm) REVERT: E 71 SER cc_start: 0.7762 (p) cc_final: 0.7444 (t) REVERT: E 85 GLU cc_start: 0.6874 (mm-30) cc_final: 0.6452 (tm-30) REVERT: E 103 LYS cc_start: 0.7459 (tttm) cc_final: 0.7197 (tttm) REVERT: E 126 GLN cc_start: 0.7596 (tm-30) cc_final: 0.7364 (tm-30) REVERT: E 161 GLN cc_start: 0.7859 (tt0) cc_final: 0.7178 (tp-100) REVERT: E 165 ASP cc_start: 0.7519 (m-30) cc_final: 0.6658 (m-30) REVERT: E 168 THR cc_start: 0.7895 (m) cc_final: 0.7566 (p) REVERT: E 204 THR cc_start: 0.8618 (p) cc_final: 0.8418 (t) REVERT: E 210 TRP cc_start: 0.8426 (t60) cc_final: 0.8014 (t60) REVERT: E 211 LEU cc_start: 0.8458 (mt) cc_final: 0.8232 (mt) REVERT: E 229 ARG cc_start: 0.7916 (ttp80) cc_final: 0.7683 (ptm-80) REVERT: E 240 THR cc_start: 0.7811 (p) cc_final: 0.7570 (p) REVERT: E 251 ASN cc_start: 0.7151 (t0) cc_final: 0.6715 (t0) REVERT: E 252 MET cc_start: 0.7723 (mmm) cc_final: 0.7265 (mtp) REVERT: E 260 GLU cc_start: 0.7366 (pt0) cc_final: 0.7084 (pt0) REVERT: E 294 MET cc_start: 0.6717 (mmm) cc_final: 0.6324 (mmm) REVERT: E 306 GLN cc_start: 0.7164 (mm-40) cc_final: 0.6921 (mp10) REVERT: E 312 TRP cc_start: 0.8328 (t60) cc_final: 0.7778 (t60) REVERT: E 346 ASN cc_start: 0.7918 (m-40) cc_final: 0.7656 (m-40) REVERT: F 49 PHE cc_start: 0.7830 (m-80) cc_final: 0.7580 (m-80) REVERT: F 74 LYS cc_start: 0.8029 (mttp) cc_final: 0.7815 (mttm) REVERT: F 105 LYS cc_start: 0.7969 (mttt) cc_final: 0.7758 (mtmt) REVERT: F 120 ILE cc_start: 0.8356 (OUTLIER) cc_final: 0.8124 (mp) REVERT: F 130 GLU cc_start: 0.7294 (tp30) cc_final: 0.7057 (tp30) REVERT: F 138 LYS cc_start: 0.8238 (ttpt) cc_final: 0.7974 (ttpp) REVERT: F 141 SER cc_start: 0.8486 (m) cc_final: 0.7717 (t) REVERT: F 153 ASN cc_start: 0.7283 (m-40) cc_final: 0.7052 (m-40) REVERT: F 192 LYS cc_start: 0.8086 (mttp) cc_final: 0.7704 (mttp) REVERT: F 196 GLN cc_start: 0.8116 (mm-40) cc_final: 0.7709 (mm-40) REVERT: F 200 GLN cc_start: 0.7186 (mp10) cc_final: 0.6824 (mp10) REVERT: F 217 ARG cc_start: 0.6874 (mtt180) cc_final: 0.6534 (ptp-110) REVERT: F 222 MET cc_start: 0.6971 (ptp) cc_final: 0.6765 (ptp) REVERT: F 273 THR cc_start: 0.8240 (m) cc_final: 0.7948 (t) REVERT: F 288 LYS cc_start: 0.8390 (OUTLIER) cc_final: 0.7971 (mtmt) REVERT: F 332 GLN cc_start: 0.7558 (OUTLIER) cc_final: 0.7260 (mp10) REVERT: F 364 VAL cc_start: 0.7960 (t) cc_final: 0.7716 (p) REVERT: F 372 ILE cc_start: 0.8489 (mp) cc_final: 0.8253 (mm) REVERT: F 379 LYS cc_start: 0.7518 (tptm) cc_final: 0.6804 (tptm) REVERT: F 383 ASP cc_start: 0.7014 (m-30) cc_final: 0.6485 (m-30) REVERT: J 21 LEU cc_start: 0.8134 (mt) cc_final: 0.7870 (mm) REVERT: J 34 ASN cc_start: 0.8210 (p0) cc_final: 0.7862 (p0) REVERT: J 40 ILE cc_start: 0.8250 (mt) cc_final: 0.7976 (pt) REVERT: J 82 PHE cc_start: 0.8199 (t80) cc_final: 0.7991 (t80) REVERT: J 87 ILE cc_start: 0.8578 (tt) cc_final: 0.8263 (pt) REVERT: J 109 ARG cc_start: 0.8140 (mmm160) cc_final: 0.7836 (ttt90) REVERT: J 114 ILE cc_start: 0.8301 (mm) cc_final: 0.8073 (mm) REVERT: J 122 LEU cc_start: 0.8108 (OUTLIER) cc_final: 0.7697 (mp) REVERT: J 145 MET cc_start: 0.6777 (tmm) cc_final: 0.6202 (tmm) REVERT: J 184 MET cc_start: 0.7674 (mtm) cc_final: 0.7265 (mtm) REVERT: J 219 MET cc_start: 0.7237 (tmt) cc_final: 0.6985 (tmt) REVERT: J 251 TRP cc_start: 0.6242 (t-100) cc_final: 0.5754 (t-100) REVERT: J 268 ARG cc_start: 0.7839 (ttt90) cc_final: 0.7636 (ttt90) REVERT: J 271 THR cc_start: 0.8242 (m) cc_final: 0.7968 (p) REVERT: J 308 LEU cc_start: 0.7980 (mt) cc_final: 0.7772 (mm) REVERT: J 320 LEU cc_start: 0.8224 (mt) cc_final: 0.8008 (mm) REVERT: J 327 PHE cc_start: 0.6592 (t80) cc_final: 0.5849 (t80) REVERT: J 333 MET cc_start: 0.7297 (mtm) cc_final: 0.6589 (mtm) REVERT: J 339 PHE cc_start: 0.7911 (t80) cc_final: 0.7671 (t80) REVERT: J 342 ILE cc_start: 0.8194 (mm) cc_final: 0.7927 (tt) REVERT: J 357 PRO cc_start: 0.8478 (Cg_exo) cc_final: 0.8120 (Cg_endo) REVERT: J 384 THR cc_start: 0.7816 (m) cc_final: 0.7539 (p) REVERT: J 403 ASN cc_start: 0.8270 (m-40) cc_final: 0.7756 (m-40) REVERT: J 424 ARG cc_start: 0.7754 (mmm160) cc_final: 0.7024 (mmm160) REVERT: J 447 TYR cc_start: 0.8434 (m-80) cc_final: 0.8037 (m-80) REVERT: J 458 GLN cc_start: 0.8005 (tt0) cc_final: 0.7592 (tt0) REVERT: J 491 LEU cc_start: 0.8054 (mt) cc_final: 0.7645 (pp) REVERT: G 3 LEU cc_start: 0.8886 (tt) cc_final: 0.8431 (tp) REVERT: G 5 GLN cc_start: 0.8201 (mt0) cc_final: 0.7685 (mt0) REVERT: G 9 GLN cc_start: 0.6916 (tm-30) cc_final: 0.6605 (tm-30) REVERT: G 17 LEU cc_start: 0.8488 (mp) cc_final: 0.8128 (tt) REVERT: G 29 GLU cc_start: 0.7584 (tp30) cc_final: 0.6418 (tp30) REVERT: G 30 LYS cc_start: 0.8697 (tttt) cc_final: 0.8399 (tttt) REVERT: G 32 ASN cc_start: 0.8058 (m-40) cc_final: 0.6806 (p0) REVERT: G 77 ASP cc_start: 0.8040 (t0) cc_final: 0.3976 (p0) REVERT: G 81 TRP cc_start: 0.7286 (m100) cc_final: 0.7082 (m100) REVERT: G 84 LEU cc_start: 0.9195 (mt) cc_final: 0.8930 (mt) REVERT: G 88 GLU cc_start: 0.8104 (pt0) cc_final: 0.7817 (pt0) REVERT: G 98 TYR cc_start: 0.8239 (t80) cc_final: 0.7838 (t80) REVERT: G 101 ASP cc_start: 0.7762 (t0) cc_final: 0.7276 (t0) REVERT: G 103 GLN cc_start: 0.8311 (mt0) cc_final: 0.7779 (mm-40) REVERT: G 104 THR cc_start: 0.8769 (m) cc_final: 0.8483 (p) REVERT: G 127 GLN cc_start: 0.8093 (tm-30) cc_final: 0.7834 (tm-30) REVERT: G 130 LYS cc_start: 0.8733 (tttt) cc_final: 0.8135 (ttpp) REVERT: G 138 ASP cc_start: 0.8122 (t0) cc_final: 0.7552 (t0) REVERT: G 156 ASN cc_start: 0.8066 (t0) cc_final: 0.7788 (t0) REVERT: G 168 GLU cc_start: 0.8224 (tt0) cc_final: 0.7952 (tt0) REVERT: G 169 LEU cc_start: 0.8259 (OUTLIER) cc_final: 0.7921 (mm) REVERT: G 181 GLN cc_start: 0.8482 (mm-40) cc_final: 0.7815 (tm-30) REVERT: G 192 GLU cc_start: 0.7320 (tt0) cc_final: 0.7095 (tt0) REVERT: G 215 GLU cc_start: 0.7490 (tm-30) cc_final: 0.6715 (tm-30) REVERT: G 217 GLU cc_start: 0.7967 (tm-30) cc_final: 0.7534 (mm-30) REVERT: G 225 GLN cc_start: 0.8313 (tm-30) cc_final: 0.8033 (tm-30) REVERT: G 230 GLN cc_start: 0.8534 (OUTLIER) cc_final: 0.7990 (pp30) REVERT: G 232 LEU cc_start: 0.9217 (tt) cc_final: 0.8617 (tt) REVERT: G 236 GLN cc_start: 0.8363 (mt0) cc_final: 0.7874 (mm-40) REVERT: G 283 LYS cc_start: 0.8165 (tmtt) cc_final: 0.7939 (tppt) REVERT: G 299 ASN cc_start: 0.8200 (m110) cc_final: 0.7793 (m-40) REVERT: G 303 LYS cc_start: 0.8628 (mtpp) cc_final: 0.8331 (mtpp) REVERT: G 314 GLU cc_start: 0.7874 (mm-30) cc_final: 0.7669 (mm-30) REVERT: G 315 GLN cc_start: 0.8645 (tp40) cc_final: 0.8242 (tp-100) REVERT: G 317 GLU cc_start: 0.7953 (tp30) cc_final: 0.7037 (tp30) REVERT: G 321 ARG cc_start: 0.8448 (mtt180) cc_final: 0.7750 (mtt180) REVERT: G 344 TYR cc_start: 0.8122 (m-80) cc_final: 0.7909 (m-80) REVERT: G 385 GLU cc_start: 0.7507 (mm-30) cc_final: 0.6924 (mm-30) REVERT: G 401 LYS cc_start: 0.8489 (tptm) cc_final: 0.8152 (tppp) REVERT: G 411 ASP cc_start: 0.5667 (t0) cc_final: 0.5255 (t70) REVERT: H 4 MET cc_start: 0.8138 (tmm) cc_final: 0.7823 (tmm) REVERT: H 5 GLN cc_start: 0.8364 (mp10) cc_final: 0.7874 (mp10) REVERT: H 9 GLN cc_start: 0.8614 (tp-100) cc_final: 0.8046 (tp40) REVERT: H 14 ASN cc_start: 0.8013 (t0) cc_final: 0.7540 (t0) REVERT: H 24 ARG cc_start: 0.8395 (ttp80) cc_final: 0.8103 (ttp80) REVERT: H 29 GLU cc_start: 0.7886 (tp30) cc_final: 0.7152 (tp30) REVERT: H 31 ILE cc_start: 0.8536 (OUTLIER) cc_final: 0.8099 (tp) REVERT: H 33 GLU cc_start: 0.7341 (pp20) cc_final: 0.7110 (pp20) REVERT: H 77 ASP cc_start: 0.7642 (t0) cc_final: 0.6982 (t0) REVERT: H 89 LYS cc_start: 0.8772 (mmmt) cc_final: 0.8471 (mmmt) REVERT: H 94 GLN cc_start: 0.7900 (tp40) cc_final: 0.7696 (tp40) REVERT: H 98 TYR cc_start: 0.8499 (t80) cc_final: 0.8184 (t80) REVERT: H 123 LEU cc_start: 0.8656 (tp) cc_final: 0.8143 (tp) REVERT: H 135 ARG cc_start: 0.8090 (ttm-80) cc_final: 0.7467 (mmm160) REVERT: H 138 ASP cc_start: 0.8088 (OUTLIER) cc_final: 0.7048 (t0) REVERT: H 139 GLN cc_start: 0.8150 (tt0) cc_final: 0.7934 (tm-30) REVERT: H 142 GLN cc_start: 0.8074 (mm-40) cc_final: 0.7796 (mm-40) REVERT: H 162 ASP cc_start: 0.8027 (m-30) cc_final: 0.7720 (m-30) REVERT: H 168 GLU cc_start: 0.8190 (tt0) cc_final: 0.7276 (tt0) REVERT: H 169 LEU cc_start: 0.8772 (tt) cc_final: 0.8397 (tp) REVERT: H 180 GLU cc_start: 0.8443 (mm-30) cc_final: 0.8238 (mm-30) REVERT: H 184 GLN cc_start: 0.8423 (tt0) cc_final: 0.7668 (tm-30) REVERT: H 218 LYS cc_start: 0.8737 (mmtt) cc_final: 0.8360 (mmtt) REVERT: H 234 ARG cc_start: 0.7936 (mmm-85) cc_final: 0.7179 (mmm-85) REVERT: H 237 ILE cc_start: 0.8950 (mt) cc_final: 0.7896 (mt) REVERT: H 238 ARG cc_start: 0.8162 (mtt180) cc_final: 0.7882 (mtt180) REVERT: H 245 LEU cc_start: 0.8408 (mt) cc_final: 0.7688 (mt) REVERT: H 248 LEU cc_start: 0.8613 (mt) cc_final: 0.8398 (mm) REVERT: H 297 MET cc_start: 0.6335 (mtm) cc_final: 0.5784 (mtm) REVERT: H 317 GLU cc_start: 0.7550 (tp30) cc_final: 0.7230 (tp30) REVERT: H 321 ARG cc_start: 0.8341 (mtt180) cc_final: 0.7829 (mtt180) REVERT: H 337 SER cc_start: 0.8790 (m) cc_final: 0.8383 (m) REVERT: H 340 SER cc_start: 0.8770 (m) cc_final: 0.8256 (p) REVERT: H 356 ASP cc_start: 0.8273 (t0) cc_final: 0.8059 (t0) REVERT: H 374 ASP cc_start: 0.7871 (t0) cc_final: 0.7526 (t0) REVERT: H 390 ARG cc_start: 0.8595 (mtt-85) cc_final: 0.8287 (ttm170) REVERT: H 392 ASN cc_start: 0.8504 (m-40) cc_final: 0.7868 (t0) REVERT: H 413 LEU cc_start: 0.8527 (OUTLIER) cc_final: 0.8247 (pt) REVERT: H 421 LYS cc_start: 0.8720 (mttt) cc_final: 0.8428 (mttt) REVERT: I 8 GLN cc_start: 0.8265 (mm-40) cc_final: 0.7765 (mm-40) REVERT: I 9 GLN cc_start: 0.7984 (tt0) cc_final: 0.7536 (tt0) REVERT: I 11 ARG cc_start: 0.7985 (ttp80) cc_final: 0.7249 (ttp80) REVERT: I 28 PHE cc_start: 0.8308 (m-80) cc_final: 0.8080 (m-80) REVERT: I 29 GLU cc_start: 0.7657 (tp30) cc_final: 0.6787 (tp30) REVERT: I 31 ILE cc_start: 0.9044 (mt) cc_final: 0.8784 (mm) REVERT: I 76 PHE cc_start: 0.7397 (t80) cc_final: 0.6896 (t80) REVERT: I 99 GLN cc_start: 0.8298 (mt0) cc_final: 0.8071 (mt0) REVERT: I 103 GLN cc_start: 0.8447 (mt0) cc_final: 0.8222 (mm-40) REVERT: I 124 SER cc_start: 0.8572 (t) cc_final: 0.8334 (p) REVERT: I 215 GLU cc_start: 0.8066 (tp30) cc_final: 0.7389 (tp30) REVERT: I 224 LEU cc_start: 0.8755 (tp) cc_final: 0.8341 (mp) REVERT: I 225 GLN cc_start: 0.7840 (tm-30) cc_final: 0.7252 (tm-30) REVERT: I 227 ARG cc_start: 0.7701 (mtm-85) cc_final: 0.7302 (mtt-85) REVERT: I 235 GLU cc_start: 0.7984 (tp30) cc_final: 0.7346 (tp30) REVERT: I 236 GLN cc_start: 0.8291 (mt0) cc_final: 0.7945 (mt0) REVERT: I 241 GLN cc_start: 0.7967 (mp10) cc_final: 0.7765 (mp10) REVERT: I 259 THR cc_start: 0.3666 (OUTLIER) cc_final: 0.3440 (m) REVERT: I 297 MET cc_start: 0.5991 (tmm) cc_final: 0.5640 (tmm) REVERT: I 301 GLN cc_start: 0.8361 (tt0) cc_final: 0.7770 (mt0) REVERT: I 306 GLN cc_start: 0.8428 (pt0) cc_final: 0.8187 (pp30) REVERT: I 315 GLN cc_start: 0.8239 (mt0) cc_final: 0.7602 (mp10) REVERT: I 384 GLN cc_start: 0.8058 (tm-30) cc_final: 0.7760 (tm-30) REVERT: I 396 ASN cc_start: 0.8260 (m-40) cc_final: 0.7838 (m-40) REVERT: I 404 LEU cc_start: 0.9158 (tp) cc_final: 0.8936 (tp) outliers start: 137 outliers final: 74 residues processed: 1308 average time/residue: 0.4926 time to fit residues: 977.3426 Evaluate side-chains 1277 residues out of total 3232 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 85 poor density : 1192 time to evaluate : 3.278 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 227 SER Chi-restraints excluded: chain A residue 263 ILE Chi-restraints excluded: chain A residue 273 THR Chi-restraints excluded: chain A residue 384 ILE Chi-restraints excluded: chain B residue 85 GLU Chi-restraints excluded: chain B residue 117 GLN Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 272 VAL Chi-restraints excluded: chain B residue 344 SER Chi-restraints excluded: chain B residue 367 SER Chi-restraints excluded: chain C residue 187 MET Chi-restraints excluded: chain C residue 286 THR Chi-restraints excluded: chain C residue 330 LEU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 340 SER Chi-restraints excluded: chain C residue 344 SER Chi-restraints excluded: chain C residue 354 VAL Chi-restraints excluded: chain D residue 84 LYS Chi-restraints excluded: chain D residue 115 THR Chi-restraints excluded: chain D residue 167 VAL Chi-restraints excluded: chain D residue 169 SER Chi-restraints excluded: chain D residue 337 ILE Chi-restraints excluded: chain D residue 354 VAL Chi-restraints excluded: chain D residue 379 LYS Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 164 ARG Chi-restraints excluded: chain E residue 167 VAL Chi-restraints excluded: chain E residue 214 GLU Chi-restraints excluded: chain E residue 227 SER Chi-restraints excluded: chain E residue 273 THR Chi-restraints excluded: chain E residue 275 THR Chi-restraints excluded: chain E residue 284 LYS Chi-restraints excluded: chain E residue 302 LEU Chi-restraints excluded: chain E residue 344 SER Chi-restraints excluded: chain E residue 371 GLU Chi-restraints excluded: chain E residue 373 SER Chi-restraints excluded: chain E residue 386 LYS Chi-restraints excluded: chain F residue 110 SER Chi-restraints excluded: chain F residue 118 LEU Chi-restraints excluded: chain F residue 120 ILE Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 160 LEU Chi-restraints excluded: chain F residue 286 THR Chi-restraints excluded: chain F residue 288 LYS Chi-restraints excluded: chain F residue 332 GLN Chi-restraints excluded: chain F residue 386 LYS Chi-restraints excluded: chain J residue 39 THR Chi-restraints excluded: chain J residue 48 LEU Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 290 LEU Chi-restraints excluded: chain J residue 293 GLN Chi-restraints excluded: chain J residue 319 ILE Chi-restraints excluded: chain J residue 371 GLN Chi-restraints excluded: chain J residue 408 LEU Chi-restraints excluded: chain J residue 494 LEU Chi-restraints excluded: chain G residue 11 ARG Chi-restraints excluded: chain G residue 49 THR Chi-restraints excluded: chain G residue 69 LEU Chi-restraints excluded: chain G residue 169 LEU Chi-restraints excluded: chain G residue 177 ASN Chi-restraints excluded: chain G residue 203 THR Chi-restraints excluded: chain G residue 230 GLN Chi-restraints excluded: chain G residue 279 MET Chi-restraints excluded: chain H residue 19 LYS Chi-restraints excluded: chain H residue 31 ILE Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 138 ASP Chi-restraints excluded: chain H residue 143 ARG Chi-restraints excluded: chain H residue 164 VAL Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 353 SER Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain I residue 146 VAL Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 223 LEU Chi-restraints excluded: chain I residue 237 ILE Chi-restraints excluded: chain I residue 259 THR Chi-restraints excluded: chain I residue 272 THR Chi-restraints excluded: chain I residue 325 GLN Chi-restraints excluded: chain I residue 398 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 382 random chunks: chunk 13 optimal weight: 1.9990 chunk 195 optimal weight: 2.9990 chunk 88 optimal weight: 0.5980 chunk 332 optimal weight: 3.9990 chunk 334 optimal weight: 3.9990 chunk 372 optimal weight: 2.9990 chunk 17 optimal weight: 1.9990 chunk 307 optimal weight: 2.9990 chunk 26 optimal weight: 0.0970 chunk 42 optimal weight: 1.9990 chunk 290 optimal weight: 0.6980 overall best weight: 1.0782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 61 GLN A 124 GLN A 126 GLN A 200 GLN B 67 GLN B 200 GLN ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 353 GLN E 61 GLN E 201 GLN ** E 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 251 ASN F 306 GLN F 346 ASN ** G 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 136 GLN H 173 ASN ** H 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 294 GLN H 396 ASN ** I 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 320 HIS Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3617 r_free = 0.3617 target = 0.114601 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3314 r_free = 0.3314 target = 0.096242 restraints weight = 59157.804| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3364 r_free = 0.3364 target = 0.099272 restraints weight = 26081.547| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 46)----------------| | r_work = 0.3396 r_free = 0.3396 target = 0.101180 restraints weight = 14145.641| |-----------------------------------------------------------------------------| r_work (final): 0.3387 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7484 moved from start: 0.5067 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 30315 Z= 0.207 Angle : 0.628 10.385 41246 Z= 0.331 Chirality : 0.043 0.178 4889 Planarity : 0.005 0.080 5392 Dihedral : 4.120 22.640 4179 Min Nonbonded Distance : 2.387 Molprobity Statistics. All-atom Clashscore : 8.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.90 % Favored : 97.10 % Rotamer: Outliers : 4.55 % Allowed : 20.42 % Favored : 75.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.89 (0.14), residues: 3860 helix: 3.01 (0.11), residues: 2023 sheet: -0.36 (0.22), residues: 502 loop : -0.94 (0.16), residues: 1335 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP C 312 HIS 0.006 0.001 HIS A 162 PHE 0.028 0.002 PHE J 348 TYR 0.024 0.002 TYR G 293 ARG 0.010 0.001 ARG G 158 Details of bonding type rmsd hydrogen bonds : bond 0.06994 ( 1888) hydrogen bonds : angle 4.44289 ( 5523) covalent geometry : bond 0.00429 (30315) covalent geometry : angle 0.62835 (41246) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1390 residues out of total 3232 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 147 poor density : 1243 time to evaluate : 3.294 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: A 49 PHE cc_start: 0.7173 (m-80) cc_final: 0.6627 (m-10) REVERT: A 50 GLU cc_start: 0.6849 (mm-30) cc_final: 0.6436 (mm-30) REVERT: A 53 ASP cc_start: 0.7026 (t0) cc_final: 0.6761 (t0) REVERT: A 79 ASN cc_start: 0.7674 (t0) cc_final: 0.7352 (t0) REVERT: A 84 LYS cc_start: 0.8315 (ttmm) cc_final: 0.8057 (mtpp) REVERT: A 122 SER cc_start: 0.8075 (m) cc_final: 0.7861 (t) REVERT: A 146 ARG cc_start: 0.7746 (ttm-80) cc_final: 0.7395 (mtt90) REVERT: A 158 GLU cc_start: 0.7497 (mm-30) cc_final: 0.6364 (tm-30) REVERT: A 160 LEU cc_start: 0.8185 (mt) cc_final: 0.7681 (tt) REVERT: A 162 HIS cc_start: 0.8209 (m-70) cc_final: 0.6915 (m-70) REVERT: A 165 ASP cc_start: 0.6817 (m-30) cc_final: 0.6602 (m-30) REVERT: A 171 GLN cc_start: 0.8130 (tp40) cc_final: 0.7882 (tp40) REVERT: A 173 GLN cc_start: 0.7779 (mm-40) cc_final: 0.7407 (mm-40) REVERT: A 225 TYR cc_start: 0.8010 (m-80) cc_final: 0.7157 (m-80) REVERT: A 237 ILE cc_start: 0.7994 (mm) cc_final: 0.7745 (pt) REVERT: A 247 VAL cc_start: 0.8746 (t) cc_final: 0.8444 (m) REVERT: A 259 LYS cc_start: 0.8217 (mtmm) cc_final: 0.7787 (mtmm) REVERT: A 284 LYS cc_start: 0.7569 (mtpp) cc_final: 0.7294 (mtpp) REVERT: A 293 ASP cc_start: 0.7557 (t0) cc_final: 0.7299 (t0) REVERT: A 306 GLN cc_start: 0.6745 (OUTLIER) cc_final: 0.6390 (tp-100) REVERT: A 324 GLU cc_start: 0.6236 (tp30) cc_final: 0.5866 (tp30) REVERT: A 332 GLN cc_start: 0.7342 (mm110) cc_final: 0.7110 (mp10) REVERT: A 347 THR cc_start: 0.7305 (OUTLIER) cc_final: 0.6442 (p) REVERT: A 350 ARG cc_start: 0.7268 (mtt90) cc_final: 0.7043 (mtt90) REVERT: A 379 LYS cc_start: 0.7952 (tttt) cc_final: 0.7676 (tttt) REVERT: B 50 GLU cc_start: 0.7559 (mm-30) cc_final: 0.7243 (mm-30) REVERT: B 93 ASP cc_start: 0.7903 (t0) cc_final: 0.7605 (t70) REVERT: B 98 ARG cc_start: 0.7095 (tpp80) cc_final: 0.6861 (ttm-80) REVERT: B 117 GLN cc_start: 0.7493 (OUTLIER) cc_final: 0.7109 (tt0) REVERT: B 123 LYS cc_start: 0.7254 (mttp) cc_final: 0.7053 (mttp) REVERT: B 130 GLU cc_start: 0.7147 (mm-30) cc_final: 0.6808 (tm-30) REVERT: B 133 LYS cc_start: 0.7870 (mtpp) cc_final: 0.7641 (mtpp) REVERT: B 138 LYS cc_start: 0.8542 (ttpp) cc_final: 0.8327 (ttpp) REVERT: B 161 GLN cc_start: 0.8121 (tp40) cc_final: 0.7019 (tm-30) REVERT: B 162 HIS cc_start: 0.7962 (m-70) cc_final: 0.7759 (m90) REVERT: B 165 ASP cc_start: 0.7109 (m-30) cc_final: 0.5713 (m-30) REVERT: B 171 GLN cc_start: 0.8054 (tp-100) cc_final: 0.7794 (tp40) REVERT: B 194 GLU cc_start: 0.7516 (pp20) cc_final: 0.7102 (pp20) REVERT: B 195 ASP cc_start: 0.6718 (m-30) cc_final: 0.6421 (m-30) REVERT: B 259 LYS cc_start: 0.7747 (mtmt) cc_final: 0.7524 (mtmt) REVERT: B 284 LYS cc_start: 0.8091 (mtpt) cc_final: 0.7803 (mtpt) REVERT: B 293 ASP cc_start: 0.7224 (t0) cc_final: 0.6953 (t0) REVERT: B 328 LYS cc_start: 0.8044 (mmpt) cc_final: 0.7525 (mmpt) REVERT: B 330 LEU cc_start: 0.8150 (tt) cc_final: 0.7790 (tp) REVERT: B 368 THR cc_start: 0.7365 (t) cc_final: 0.7146 (p) REVERT: B 371 GLU cc_start: 0.7021 (mt-10) cc_final: 0.6765 (mt-10) REVERT: B 386 LYS cc_start: 0.8143 (tttt) cc_final: 0.7783 (tttt) REVERT: C 53 ASP cc_start: 0.6823 (t0) cc_final: 0.6474 (t0) REVERT: C 54 ASP cc_start: 0.7255 (t0) cc_final: 0.6830 (t0) REVERT: C 83 VAL cc_start: 0.7390 (m) cc_final: 0.7165 (p) REVERT: C 133 LYS cc_start: 0.8211 (mtpt) cc_final: 0.7896 (mtpt) REVERT: C 138 LYS cc_start: 0.7730 (tttt) cc_final: 0.7422 (mtpp) REVERT: C 142 ASP cc_start: 0.7584 (t0) cc_final: 0.7097 (t0) REVERT: C 158 GLU cc_start: 0.7615 (tt0) cc_final: 0.7347 (tt0) REVERT: C 161 GLN cc_start: 0.7622 (tp40) cc_final: 0.6131 (tp40) REVERT: C 164 ARG cc_start: 0.6969 (ttp80) cc_final: 0.6247 (ttp80) REVERT: C 200 GLN cc_start: 0.6982 (mt0) cc_final: 0.6527 (mt0) REVERT: C 207 ARG cc_start: 0.7961 (mtm-85) cc_final: 0.7709 (mtm-85) REVERT: C 231 VAL cc_start: 0.8326 (OUTLIER) cc_final: 0.7980 (p) REVERT: C 259 LYS cc_start: 0.7701 (mtmm) cc_final: 0.7248 (mttm) REVERT: C 272 VAL cc_start: 0.8030 (t) cc_final: 0.7818 (p) REVERT: C 274 ILE cc_start: 0.8480 (mt) cc_final: 0.8205 (mp) REVERT: C 302 LEU cc_start: 0.8542 (tp) cc_final: 0.8286 (tt) REVERT: C 328 LYS cc_start: 0.8375 (mttt) cc_final: 0.8092 (mttt) REVERT: C 360 ARG cc_start: 0.7429 (ttp-170) cc_final: 0.7088 (ptp-170) REVERT: D 50 GLU cc_start: 0.6779 (tp30) cc_final: 0.6380 (tp30) REVERT: D 54 ASP cc_start: 0.6782 (t0) cc_final: 0.6408 (t0) REVERT: D 73 THR cc_start: 0.8582 (m) cc_final: 0.8322 (m) REVERT: D 117 GLN cc_start: 0.7851 (tt0) cc_final: 0.7250 (tt0) REVERT: D 121 ASN cc_start: 0.7841 (m-40) cc_final: 0.7461 (m-40) REVERT: D 129 ILE cc_start: 0.8381 (mt) cc_final: 0.8118 (mm) REVERT: D 138 LYS cc_start: 0.8132 (tttt) cc_final: 0.7818 (tttt) REVERT: D 157 ARG cc_start: 0.7445 (mtm110) cc_final: 0.7186 (mtm110) REVERT: D 158 GLU cc_start: 0.7707 (tt0) cc_final: 0.7406 (tt0) REVERT: D 187 MET cc_start: 0.7734 (mmm) cc_final: 0.7261 (mmm) REVERT: D 247 VAL cc_start: 0.8890 (t) cc_final: 0.8570 (m) REVERT: D 253 TRP cc_start: 0.8527 (p90) cc_final: 0.8128 (p90) REVERT: D 259 LYS cc_start: 0.8206 (mttt) cc_final: 0.7925 (mttm) REVERT: D 314 LYS cc_start: 0.7265 (tptp) cc_final: 0.6997 (tptp) REVERT: D 327 GLN cc_start: 0.7847 (mm-40) cc_final: 0.7584 (mm110) REVERT: D 331 GLU cc_start: 0.7054 (mp0) cc_final: 0.6548 (mp0) REVERT: D 332 GLN cc_start: 0.7504 (tp40) cc_final: 0.7240 (tp40) REVERT: D 366 VAL cc_start: 0.8650 (t) cc_final: 0.8413 (p) REVERT: D 378 ASN cc_start: 0.7942 (m-40) cc_final: 0.7087 (m-40) REVERT: D 382 ASP cc_start: 0.7273 (m-30) cc_final: 0.6899 (m-30) REVERT: E 65 MET cc_start: 0.7189 (mmm) cc_final: 0.6922 (mmm) REVERT: E 71 SER cc_start: 0.7791 (p) cc_final: 0.7445 (t) REVERT: E 85 GLU cc_start: 0.6891 (mm-30) cc_final: 0.6488 (tm-30) REVERT: E 126 GLN cc_start: 0.7792 (tm-30) cc_final: 0.7431 (tm-30) REVERT: E 142 ASP cc_start: 0.7211 (m-30) cc_final: 0.6865 (m-30) REVERT: E 144 ASN cc_start: 0.7986 (m-40) cc_final: 0.7673 (p0) REVERT: E 161 GLN cc_start: 0.7873 (tt0) cc_final: 0.7351 (tp-100) REVERT: E 165 ASP cc_start: 0.7533 (m-30) cc_final: 0.6905 (m-30) REVERT: E 168 THR cc_start: 0.8012 (m) cc_final: 0.7743 (p) REVERT: E 204 THR cc_start: 0.8608 (p) cc_final: 0.8393 (t) REVERT: E 210 TRP cc_start: 0.8402 (t60) cc_final: 0.8019 (t60) REVERT: E 211 LEU cc_start: 0.8424 (mt) cc_final: 0.8187 (mt) REVERT: E 251 ASN cc_start: 0.7090 (t0) cc_final: 0.6679 (t0) REVERT: E 252 MET cc_start: 0.7699 (mmm) cc_final: 0.7418 (mtm) REVERT: E 260 GLU cc_start: 0.7393 (pt0) cc_final: 0.7076 (pt0) REVERT: E 283 VAL cc_start: 0.8499 (t) cc_final: 0.8068 (m) REVERT: E 294 MET cc_start: 0.6718 (mmm) cc_final: 0.6119 (mmm) REVERT: E 312 TRP cc_start: 0.8413 (t60) cc_final: 0.7877 (t60) REVERT: E 346 ASN cc_start: 0.7863 (m-40) cc_final: 0.7596 (m-40) REVERT: F 49 PHE cc_start: 0.7781 (m-80) cc_final: 0.7474 (m-80) REVERT: F 66 SER cc_start: 0.8203 (p) cc_final: 0.7975 (t) REVERT: F 119 MET cc_start: 0.7832 (mtt) cc_final: 0.7455 (mtt) REVERT: F 120 ILE cc_start: 0.8411 (OUTLIER) cc_final: 0.8130 (mp) REVERT: F 124 GLN cc_start: 0.7503 (mt0) cc_final: 0.7257 (mt0) REVERT: F 138 LYS cc_start: 0.8363 (ttpt) cc_final: 0.8128 (ttpp) REVERT: F 144 ASN cc_start: 0.8547 (m-40) cc_final: 0.8327 (m-40) REVERT: F 153 ASN cc_start: 0.7424 (m-40) cc_final: 0.7212 (m-40) REVERT: F 158 GLU cc_start: 0.7041 (tp30) cc_final: 0.6263 (tp30) REVERT: F 192 LYS cc_start: 0.8134 (mttp) cc_final: 0.7750 (mttp) REVERT: F 200 GLN cc_start: 0.7117 (mp10) cc_final: 0.6510 (mp10) REVERT: F 211 LEU cc_start: 0.8399 (mt) cc_final: 0.8183 (mm) REVERT: F 214 GLU cc_start: 0.7540 (tp30) cc_final: 0.6728 (mp0) REVERT: F 217 ARG cc_start: 0.6969 (mtt180) cc_final: 0.6534 (ttm-80) REVERT: F 222 MET cc_start: 0.7030 (ptp) cc_final: 0.6775 (ptp) REVERT: F 272 VAL cc_start: 0.7815 (t) cc_final: 0.7548 (p) REVERT: F 273 THR cc_start: 0.8217 (m) cc_final: 0.7981 (t) REVERT: F 288 LYS cc_start: 0.8371 (OUTLIER) cc_final: 0.7896 (mtmt) REVERT: F 317 GLN cc_start: 0.7440 (mm-40) cc_final: 0.7177 (mp10) REVERT: F 332 GLN cc_start: 0.7506 (OUTLIER) cc_final: 0.7290 (mp10) REVERT: F 337 ILE cc_start: 0.8170 (OUTLIER) cc_final: 0.7894 (mp) REVERT: F 372 ILE cc_start: 0.8500 (mp) cc_final: 0.8227 (mm) REVERT: F 379 LYS cc_start: 0.7530 (tptm) cc_final: 0.6863 (tptm) REVERT: F 383 ASP cc_start: 0.7091 (m-30) cc_final: 0.6544 (m-30) REVERT: J 21 LEU cc_start: 0.8134 (mt) cc_final: 0.7878 (mm) REVERT: J 40 ILE cc_start: 0.8194 (mt) cc_final: 0.7885 (pt) REVERT: J 66 ILE cc_start: 0.8566 (mm) cc_final: 0.8250 (mt) REVERT: J 87 ILE cc_start: 0.8695 (tt) cc_final: 0.8388 (pt) REVERT: J 109 ARG cc_start: 0.8255 (mmm160) cc_final: 0.7971 (ttt90) REVERT: J 110 VAL cc_start: 0.7637 (m) cc_final: 0.7087 (p) REVERT: J 114 ILE cc_start: 0.8317 (mm) cc_final: 0.8035 (mm) REVERT: J 122 LEU cc_start: 0.8171 (OUTLIER) cc_final: 0.7736 (mp) REVERT: J 131 TYR cc_start: 0.7238 (OUTLIER) cc_final: 0.6898 (t80) REVERT: J 145 MET cc_start: 0.6803 (tmm) cc_final: 0.6173 (tmm) REVERT: J 184 MET cc_start: 0.7699 (mtm) cc_final: 0.7310 (mtm) REVERT: J 216 LEU cc_start: 0.8379 (tp) cc_final: 0.8061 (tt) REVERT: J 217 GLN cc_start: 0.7925 (tp40) cc_final: 0.7644 (tp40) REVERT: J 219 MET cc_start: 0.7287 (tmt) cc_final: 0.6998 (tmt) REVERT: J 236 ILE cc_start: 0.7886 (tt) cc_final: 0.7425 (pt) REVERT: J 243 VAL cc_start: 0.7962 (t) cc_final: 0.7457 (m) REVERT: J 251 TRP cc_start: 0.6574 (t-100) cc_final: 0.6264 (t-100) REVERT: J 271 THR cc_start: 0.8319 (m) cc_final: 0.8039 (p) REVERT: J 297 GLU cc_start: 0.7375 (tt0) cc_final: 0.7087 (tt0) REVERT: J 308 LEU cc_start: 0.8050 (mt) cc_final: 0.7658 (mt) REVERT: J 327 PHE cc_start: 0.6607 (t80) cc_final: 0.5864 (t80) REVERT: J 333 MET cc_start: 0.7349 (mtm) cc_final: 0.6741 (mtm) REVERT: J 334 ARG cc_start: 0.7926 (mtm180) cc_final: 0.7686 (mtm180) REVERT: J 339 PHE cc_start: 0.7899 (t80) cc_final: 0.7659 (t80) REVERT: J 342 ILE cc_start: 0.8260 (mm) cc_final: 0.8019 (tt) REVERT: J 384 THR cc_start: 0.7908 (m) cc_final: 0.7642 (p) REVERT: J 403 ASN cc_start: 0.8367 (m-40) cc_final: 0.7759 (m-40) REVERT: J 408 LEU cc_start: 0.7355 (OUTLIER) cc_final: 0.7094 (tp) REVERT: J 420 MET cc_start: 0.7233 (ttp) cc_final: 0.6997 (ttt) REVERT: J 424 ARG cc_start: 0.7789 (mmm160) cc_final: 0.7027 (mmm160) REVERT: J 447 TYR cc_start: 0.8445 (m-80) cc_final: 0.8085 (m-80) REVERT: J 458 GLN cc_start: 0.8083 (tt0) cc_final: 0.7848 (tt0) REVERT: J 488 PHE cc_start: 0.8235 (m-80) cc_final: 0.7178 (m-80) REVERT: J 491 LEU cc_start: 0.7907 (mt) cc_final: 0.7597 (pp) REVERT: G 5 GLN cc_start: 0.8345 (mt0) cc_final: 0.7792 (mt0) REVERT: G 9 GLN cc_start: 0.7026 (tm-30) cc_final: 0.6648 (tm-30) REVERT: G 17 LEU cc_start: 0.8522 (mp) cc_final: 0.8157 (tt) REVERT: G 19 LYS cc_start: 0.8054 (tttm) cc_final: 0.7842 (tttm) REVERT: G 24 ARG cc_start: 0.7409 (tpt170) cc_final: 0.7140 (tpt170) REVERT: G 28 PHE cc_start: 0.7231 (t80) cc_final: 0.6939 (t80) REVERT: G 29 GLU cc_start: 0.7649 (tp30) cc_final: 0.6591 (tp30) REVERT: G 30 LYS cc_start: 0.8729 (tttt) cc_final: 0.8346 (tttt) REVERT: G 32 ASN cc_start: 0.8154 (m-40) cc_final: 0.6846 (p0) REVERT: G 77 ASP cc_start: 0.8157 (t0) cc_final: 0.4230 (p0) REVERT: G 81 TRP cc_start: 0.7278 (m100) cc_final: 0.7067 (m100) REVERT: G 87 GLN cc_start: 0.8405 (tp40) cc_final: 0.8094 (tp40) REVERT: G 88 GLU cc_start: 0.8120 (pt0) cc_final: 0.7833 (pt0) REVERT: G 99 GLN cc_start: 0.7745 (tm-30) cc_final: 0.7473 (tm-30) REVERT: G 104 THR cc_start: 0.8707 (m) cc_final: 0.8456 (p) REVERT: G 125 TYR cc_start: 0.8829 (t80) cc_final: 0.8529 (t80) REVERT: G 130 LYS cc_start: 0.8741 (tttt) cc_final: 0.8098 (ttpp) REVERT: G 136 GLN cc_start: 0.8507 (tp40) cc_final: 0.7949 (tm-30) REVERT: G 156 ASN cc_start: 0.8077 (t0) cc_final: 0.7790 (t0) REVERT: G 168 GLU cc_start: 0.8306 (tt0) cc_final: 0.8007 (tt0) REVERT: G 169 LEU cc_start: 0.8433 (OUTLIER) cc_final: 0.8067 (mm) REVERT: G 181 GLN cc_start: 0.8443 (mm-40) cc_final: 0.7810 (tm-30) REVERT: G 215 GLU cc_start: 0.7594 (tm-30) cc_final: 0.6796 (tm-30) REVERT: G 217 GLU cc_start: 0.8059 (tm-30) cc_final: 0.7615 (mm-30) REVERT: G 225 GLN cc_start: 0.8378 (tm-30) cc_final: 0.8148 (tm-30) REVERT: G 230 GLN cc_start: 0.8523 (OUTLIER) cc_final: 0.7945 (pp30) REVERT: G 231 ASP cc_start: 0.8029 (t0) cc_final: 0.7798 (m-30) REVERT: G 236 GLN cc_start: 0.8418 (mt0) cc_final: 0.7902 (mp10) REVERT: G 297 MET cc_start: 0.6797 (ttt) cc_final: 0.6512 (ttm) REVERT: G 299 ASN cc_start: 0.8307 (m110) cc_final: 0.7901 (m110) REVERT: G 303 LYS cc_start: 0.8631 (mtpp) cc_final: 0.8332 (mtpp) REVERT: G 304 GLN cc_start: 0.8336 (pt0) cc_final: 0.8062 (pt0) REVERT: G 314 GLU cc_start: 0.7872 (mm-30) cc_final: 0.7666 (mm-30) REVERT: G 315 GLN cc_start: 0.8650 (tp40) cc_final: 0.8255 (tp-100) REVERT: G 317 GLU cc_start: 0.7981 (tp30) cc_final: 0.7074 (tp30) REVERT: G 321 ARG cc_start: 0.8450 (mtt180) cc_final: 0.7836 (mtt180) REVERT: G 344 TYR cc_start: 0.8131 (m-80) cc_final: 0.7890 (m-80) REVERT: G 384 GLN cc_start: 0.8153 (tm-30) cc_final: 0.7263 (tm-30) REVERT: G 385 GLU cc_start: 0.7532 (mm-30) cc_final: 0.7005 (mm-30) REVERT: G 401 LYS cc_start: 0.8514 (tptm) cc_final: 0.8161 (tppp) REVERT: G 411 ASP cc_start: 0.5820 (t0) cc_final: 0.5509 (t0) REVERT: H 4 MET cc_start: 0.8146 (tmm) cc_final: 0.7878 (tmm) REVERT: H 9 GLN cc_start: 0.8611 (tp-100) cc_final: 0.8259 (tp40) REVERT: H 14 ASN cc_start: 0.8131 (t0) cc_final: 0.7503 (t0) REVERT: H 16 GLU cc_start: 0.8238 (mp0) cc_final: 0.7806 (mp0) REVERT: H 24 ARG cc_start: 0.8408 (ttp80) cc_final: 0.8130 (ttp80) REVERT: H 25 ASP cc_start: 0.8003 (OUTLIER) cc_final: 0.7625 (t0) REVERT: H 29 GLU cc_start: 0.7871 (tp30) cc_final: 0.7153 (tp30) REVERT: H 33 GLU cc_start: 0.7375 (pp20) cc_final: 0.7045 (pp20) REVERT: H 89 LYS cc_start: 0.8721 (mmmt) cc_final: 0.8181 (mmmt) REVERT: H 94 GLN cc_start: 0.8064 (tp40) cc_final: 0.7781 (tp40) REVERT: H 98 TYR cc_start: 0.8554 (t80) cc_final: 0.8266 (t80) REVERT: H 131 GLU cc_start: 0.8030 (tp30) cc_final: 0.7618 (tp30) REVERT: H 135 ARG cc_start: 0.8124 (OUTLIER) cc_final: 0.7523 (mmm160) REVERT: H 136 GLN cc_start: 0.8285 (tp40) cc_final: 0.7858 (tp40) REVERT: H 138 ASP cc_start: 0.8038 (OUTLIER) cc_final: 0.7055 (t0) REVERT: H 142 GLN cc_start: 0.8046 (mm-40) cc_final: 0.7789 (mm-40) REVERT: H 162 ASP cc_start: 0.8108 (m-30) cc_final: 0.7777 (m-30) REVERT: H 179 VAL cc_start: 0.8912 (t) cc_final: 0.8630 (m) REVERT: H 180 GLU cc_start: 0.8419 (mm-30) cc_final: 0.7953 (tm-30) REVERT: H 181 GLN cc_start: 0.7968 (tm-30) cc_final: 0.7720 (tm-30) REVERT: H 184 GLN cc_start: 0.8453 (OUTLIER) cc_final: 0.7540 (tp-100) REVERT: H 218 LYS cc_start: 0.8750 (mmtt) cc_final: 0.8378 (mmtt) REVERT: H 231 ASP cc_start: 0.7410 (t0) cc_final: 0.7067 (t70) REVERT: H 234 ARG cc_start: 0.7885 (mmm-85) cc_final: 0.7381 (mmm-85) REVERT: H 237 ILE cc_start: 0.8750 (mt) cc_final: 0.8334 (mt) REVERT: H 297 MET cc_start: 0.6284 (mtm) cc_final: 0.5465 (mtm) REVERT: H 317 GLU cc_start: 0.7628 (tp30) cc_final: 0.7245 (tp30) REVERT: H 321 ARG cc_start: 0.8331 (mtt180) cc_final: 0.7690 (mtt180) REVERT: H 340 SER cc_start: 0.8691 (m) cc_final: 0.8214 (p) REVERT: H 367 ARG cc_start: 0.8125 (tpp80) cc_final: 0.7826 (tpp80) REVERT: H 374 ASP cc_start: 0.7892 (t0) cc_final: 0.7536 (t0) REVERT: H 390 ARG cc_start: 0.8609 (mtt-85) cc_final: 0.8226 (ttm170) REVERT: H 392 ASN cc_start: 0.8344 (m-40) cc_final: 0.8048 (t0) REVERT: H 396 ASN cc_start: 0.8122 (m-40) cc_final: 0.7676 (m-40) REVERT: H 397 GLN cc_start: 0.8153 (tt0) cc_final: 0.7386 (tm-30) REVERT: H 421 LYS cc_start: 0.8743 (mttt) cc_final: 0.8486 (mttt) REVERT: I 8 GLN cc_start: 0.8379 (mm-40) cc_final: 0.7639 (mm-40) REVERT: I 11 ARG cc_start: 0.7997 (ttp80) cc_final: 0.6939 (ttp80) REVERT: I 28 PHE cc_start: 0.8299 (m-80) cc_final: 0.7989 (m-80) REVERT: I 29 GLU cc_start: 0.7782 (tp30) cc_final: 0.6840 (tp30) REVERT: I 30 LYS cc_start: 0.8983 (mttt) cc_final: 0.8777 (mttt) REVERT: I 31 ILE cc_start: 0.9064 (mt) cc_final: 0.8796 (mm) REVERT: I 76 PHE cc_start: 0.7554 (t80) cc_final: 0.7037 (t80) REVERT: I 99 GLN cc_start: 0.8293 (mt0) cc_final: 0.8004 (mt0) REVERT: I 124 SER cc_start: 0.8605 (t) cc_final: 0.8368 (p) REVERT: I 177 ASN cc_start: 0.9094 (t0) cc_final: 0.8894 (t0) REVERT: I 213 LEU cc_start: 0.8979 (mt) cc_final: 0.8580 (mt) REVERT: I 215 GLU cc_start: 0.8097 (tp30) cc_final: 0.7427 (tp30) REVERT: I 223 LEU cc_start: 0.8713 (OUTLIER) cc_final: 0.8421 (mm) REVERT: I 224 LEU cc_start: 0.8787 (tp) cc_final: 0.8273 (mp) REVERT: I 225 GLN cc_start: 0.7903 (tm-30) cc_final: 0.7286 (tm-30) REVERT: I 227 ARG cc_start: 0.7707 (mtm-85) cc_final: 0.7256 (mtm-85) REVERT: I 236 GLN cc_start: 0.8370 (mt0) cc_final: 0.7962 (mt0) REVERT: I 238 ARG cc_start: 0.8055 (mpt180) cc_final: 0.7668 (mpt180) REVERT: I 259 THR cc_start: 0.3554 (OUTLIER) cc_final: 0.3329 (m) REVERT: I 297 MET cc_start: 0.6376 (tmm) cc_final: 0.6058 (tmm) REVERT: I 301 GLN cc_start: 0.8425 (tt0) cc_final: 0.8181 (mt0) REVERT: I 306 GLN cc_start: 0.8388 (pt0) cc_final: 0.8128 (pp30) REVERT: I 315 GLN cc_start: 0.8091 (mt0) cc_final: 0.7507 (mp10) REVERT: I 392 ASN cc_start: 0.8200 (m-40) cc_final: 0.7142 (m-40) REVERT: I 396 ASN cc_start: 0.8260 (m-40) cc_final: 0.7791 (m-40) REVERT: I 404 LEU cc_start: 0.9151 (tp) cc_final: 0.8912 (tp) outliers start: 147 outliers final: 88 residues processed: 1309 average time/residue: 0.4843 time to fit residues: 952.7635 Evaluate side-chains 1318 residues out of total 3232 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 107 poor density : 1211 time to evaluate : 2.965 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 194 GLU Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 250 THR Chi-restraints excluded: chain A residue 263 ILE Chi-restraints excluded: chain A residue 273 THR Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 288 LYS Chi-restraints excluded: chain A residue 303 LEU Chi-restraints excluded: chain A residue 306 GLN Chi-restraints excluded: chain A residue 314 LYS Chi-restraints excluded: chain A residue 347 THR Chi-restraints excluded: chain A residue 354 VAL Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 117 GLN Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 272 VAL Chi-restraints excluded: chain B residue 289 VAL Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 344 SER Chi-restraints excluded: chain B residue 367 SER Chi-restraints excluded: chain C residue 87 ASP Chi-restraints excluded: chain C residue 187 MET Chi-restraints excluded: chain C residue 231 VAL Chi-restraints excluded: chain C residue 283 VAL Chi-restraints excluded: chain C residue 286 THR Chi-restraints excluded: chain C residue 292 LEU Chi-restraints excluded: chain C residue 330 LEU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 340 SER Chi-restraints excluded: chain C residue 344 SER Chi-restraints excluded: chain D residue 84 LYS Chi-restraints excluded: chain D residue 115 THR Chi-restraints excluded: chain D residue 160 LEU Chi-restraints excluded: chain D residue 167 VAL Chi-restraints excluded: chain D residue 169 SER Chi-restraints excluded: chain D residue 176 VAL Chi-restraints excluded: chain D residue 288 LYS Chi-restraints excluded: chain D residue 337 ILE Chi-restraints excluded: chain D residue 353 GLN Chi-restraints excluded: chain D residue 354 VAL Chi-restraints excluded: chain D residue 379 LYS Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 167 VAL Chi-restraints excluded: chain E residue 214 GLU Chi-restraints excluded: chain E residue 222 MET Chi-restraints excluded: chain E residue 227 SER Chi-restraints excluded: chain E residue 275 THR Chi-restraints excluded: chain E residue 284 LYS Chi-restraints excluded: chain E residue 302 LEU Chi-restraints excluded: chain E residue 309 THR Chi-restraints excluded: chain E residue 344 SER Chi-restraints excluded: chain E residue 371 GLU Chi-restraints excluded: chain E residue 373 SER Chi-restraints excluded: chain E residue 386 LYS Chi-restraints excluded: chain F residue 110 SER Chi-restraints excluded: chain F residue 120 ILE Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 237 ILE Chi-restraints excluded: chain F residue 286 THR Chi-restraints excluded: chain F residue 288 LYS Chi-restraints excluded: chain F residue 332 GLN Chi-restraints excluded: chain F residue 337 ILE Chi-restraints excluded: chain F residue 347 THR Chi-restraints excluded: chain F residue 354 VAL Chi-restraints excluded: chain F residue 380 LEU Chi-restraints excluded: chain F residue 386 LYS Chi-restraints excluded: chain J residue 37 ILE Chi-restraints excluded: chain J residue 48 LEU Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 131 TYR Chi-restraints excluded: chain J residue 253 LEU Chi-restraints excluded: chain J residue 290 LEU Chi-restraints excluded: chain J residue 293 GLN Chi-restraints excluded: chain J residue 319 ILE Chi-restraints excluded: chain J residue 408 LEU Chi-restraints excluded: chain J residue 448 SER Chi-restraints excluded: chain G residue 11 ARG Chi-restraints excluded: chain G residue 49 THR Chi-restraints excluded: chain G residue 85 THR Chi-restraints excluded: chain G residue 169 LEU Chi-restraints excluded: chain G residue 203 THR Chi-restraints excluded: chain G residue 230 GLN Chi-restraints excluded: chain G residue 234 ARG Chi-restraints excluded: chain G residue 244 HIS Chi-restraints excluded: chain G residue 245 LEU Chi-restraints excluded: chain G residue 272 THR Chi-restraints excluded: chain H residue 12 LEU Chi-restraints excluded: chain H residue 19 LYS Chi-restraints excluded: chain H residue 25 ASP Chi-restraints excluded: chain H residue 135 ARG Chi-restraints excluded: chain H residue 138 ASP Chi-restraints excluded: chain H residue 143 ARG Chi-restraints excluded: chain H residue 184 GLN Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 286 LEU Chi-restraints excluded: chain H residue 320 HIS Chi-restraints excluded: chain H residue 353 SER Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain I residue 71 LEU Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 223 LEU Chi-restraints excluded: chain I residue 259 THR Chi-restraints excluded: chain I residue 272 THR Chi-restraints excluded: chain I residue 398 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 382 random chunks: chunk 72 optimal weight: 0.9990 chunk 221 optimal weight: 0.9980 chunk 295 optimal weight: 0.8980 chunk 346 optimal weight: 10.0000 chunk 199 optimal weight: 0.5980 chunk 176 optimal weight: 2.9990 chunk 183 optimal weight: 0.9990 chunk 334 optimal weight: 3.9990 chunk 300 optimal weight: 3.9990 chunk 358 optimal weight: 4.9990 chunk 0 optimal weight: 2.9990 overall best weight: 0.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 126 GLN A 144 ASN B 349 ASN D 184 ASN D 306 GLN D 353 GLN E 201 GLN E 236 GLN F 251 ASN F 306 GLN F 327 GLN F 346 ASN J 34 ASN J 269 ASN J 457 GLN ** G 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 220 ASN ** H 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 294 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 58 ASN I 87 GLN I 320 HIS Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3613 r_free = 0.3613 target = 0.114324 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3314 r_free = 0.3314 target = 0.096119 restraints weight = 58784.077| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3365 r_free = 0.3365 target = 0.099171 restraints weight = 25866.320| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3396 r_free = 0.3396 target = 0.101053 restraints weight = 13954.494| |-----------------------------------------------------------------------------| r_work (final): 0.3385 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7487 moved from start: 0.5522 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 30315 Z= 0.182 Angle : 0.616 10.888 41246 Z= 0.322 Chirality : 0.043 0.232 4889 Planarity : 0.005 0.071 5392 Dihedral : 4.076 22.078 4179 Min Nonbonded Distance : 2.452 Molprobity Statistics. All-atom Clashscore : 7.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.77 % Favored : 97.23 % Rotamer: Outliers : 4.89 % Allowed : 21.63 % Favored : 73.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.94 (0.14), residues: 3860 helix: 3.04 (0.11), residues: 2023 sheet: -0.21 (0.23), residues: 478 loop : -0.96 (0.16), residues: 1359 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP C 312 HIS 0.013 0.001 HIS I 320 PHE 0.024 0.002 PHE J 265 TYR 0.023 0.002 TYR G 293 ARG 0.008 0.001 ARG B 146 Details of bonding type rmsd hydrogen bonds : bond 0.06634 ( 1888) hydrogen bonds : angle 4.34067 ( 5523) covalent geometry : bond 0.00380 (30315) covalent geometry : angle 0.61650 (41246) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1397 residues out of total 3232 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 158 poor density : 1239 time to evaluate : 3.215 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: A 49 PHE cc_start: 0.7229 (m-80) cc_final: 0.6707 (m-80) REVERT: A 50 GLU cc_start: 0.6934 (mm-30) cc_final: 0.6567 (mm-30) REVERT: A 53 ASP cc_start: 0.7043 (t0) cc_final: 0.6811 (t0) REVERT: A 54 ASP cc_start: 0.7729 (t0) cc_final: 0.7334 (t0) REVERT: A 56 TYR cc_start: 0.7457 (m-80) cc_final: 0.6432 (m-80) REVERT: A 79 ASN cc_start: 0.7684 (t0) cc_final: 0.7296 (t0) REVERT: A 146 ARG cc_start: 0.7761 (ttm-80) cc_final: 0.7475 (mtt90) REVERT: A 158 GLU cc_start: 0.7419 (mm-30) cc_final: 0.6437 (tm-30) REVERT: A 160 LEU cc_start: 0.8178 (mt) cc_final: 0.7667 (tt) REVERT: A 164 ARG cc_start: 0.7482 (ttp80) cc_final: 0.7281 (ttp80) REVERT: A 171 GLN cc_start: 0.8047 (tp40) cc_final: 0.7209 (tp40) REVERT: A 173 GLN cc_start: 0.7822 (mm-40) cc_final: 0.7490 (mm110) REVERT: A 175 ASP cc_start: 0.6880 (OUTLIER) cc_final: 0.6318 (m-30) REVERT: A 200 GLN cc_start: 0.7467 (mt0) cc_final: 0.7225 (mm-40) REVERT: A 225 TYR cc_start: 0.7981 (m-80) cc_final: 0.7159 (m-80) REVERT: A 237 ILE cc_start: 0.8018 (mm) cc_final: 0.7777 (pt) REVERT: A 247 VAL cc_start: 0.8757 (t) cc_final: 0.8518 (m) REVERT: A 259 LYS cc_start: 0.8221 (mtmm) cc_final: 0.7870 (mtmm) REVERT: A 284 LYS cc_start: 0.7576 (mtpp) cc_final: 0.7300 (mtpp) REVERT: A 306 GLN cc_start: 0.6884 (OUTLIER) cc_final: 0.6585 (tp-100) REVERT: A 324 GLU cc_start: 0.6237 (tp30) cc_final: 0.5863 (tp30) REVERT: A 332 GLN cc_start: 0.7318 (mm110) cc_final: 0.7056 (mp10) REVERT: A 347 THR cc_start: 0.7323 (OUTLIER) cc_final: 0.6832 (p) REVERT: A 379 LYS cc_start: 0.7953 (tttt) cc_final: 0.7674 (tttt) REVERT: B 50 GLU cc_start: 0.7652 (mm-30) cc_final: 0.7289 (mm-30) REVERT: B 93 ASP cc_start: 0.7901 (t0) cc_final: 0.7662 (t70) REVERT: B 98 ARG cc_start: 0.7115 (tpp80) cc_final: 0.6862 (ttm-80) REVERT: B 117 GLN cc_start: 0.7489 (OUTLIER) cc_final: 0.7155 (tt0) REVERT: B 123 LYS cc_start: 0.7467 (mttp) cc_final: 0.7103 (mttp) REVERT: B 130 GLU cc_start: 0.7183 (mm-30) cc_final: 0.6756 (tm-30) REVERT: B 134 ILE cc_start: 0.8433 (mt) cc_final: 0.8179 (mp) REVERT: B 138 LYS cc_start: 0.8572 (ttpp) cc_final: 0.8306 (ttpp) REVERT: B 158 GLU cc_start: 0.6942 (tt0) cc_final: 0.6374 (tm-30) REVERT: B 160 LEU cc_start: 0.8887 (tt) cc_final: 0.8639 (tt) REVERT: B 161 GLN cc_start: 0.8074 (tp40) cc_final: 0.7038 (tm-30) REVERT: B 162 HIS cc_start: 0.7930 (m-70) cc_final: 0.7008 (m90) REVERT: B 165 ASP cc_start: 0.7042 (m-30) cc_final: 0.5674 (m-30) REVERT: B 171 GLN cc_start: 0.8061 (tp-100) cc_final: 0.7794 (tp40) REVERT: B 179 GLN cc_start: 0.7625 (mm-40) cc_final: 0.7383 (mm-40) REVERT: B 184 ASN cc_start: 0.8022 (t0) cc_final: 0.7779 (t0) REVERT: B 187 MET cc_start: 0.6600 (mtm) cc_final: 0.6369 (mtm) REVERT: B 194 GLU cc_start: 0.7515 (pp20) cc_final: 0.7049 (pp20) REVERT: B 195 ASP cc_start: 0.6655 (m-30) cc_final: 0.6334 (m-30) REVERT: B 207 ARG cc_start: 0.7339 (mtt-85) cc_final: 0.6933 (mtt-85) REVERT: B 244 MET cc_start: 0.8084 (ptp) cc_final: 0.7768 (ptp) REVERT: B 259 LYS cc_start: 0.7825 (mtmt) cc_final: 0.7550 (mtmt) REVERT: B 284 LYS cc_start: 0.7868 (mtpt) cc_final: 0.7588 (mtpt) REVERT: B 293 ASP cc_start: 0.7278 (t0) cc_final: 0.7067 (t0) REVERT: B 328 LYS cc_start: 0.8111 (mmpt) cc_final: 0.7588 (mmpt) REVERT: B 330 LEU cc_start: 0.8204 (tt) cc_final: 0.7848 (tp) REVERT: B 371 GLU cc_start: 0.7034 (mt-10) cc_final: 0.6788 (mt-10) REVERT: B 386 LYS cc_start: 0.8046 (tttt) cc_final: 0.7686 (tttt) REVERT: C 53 ASP cc_start: 0.6854 (t0) cc_final: 0.6486 (t0) REVERT: C 54 ASP cc_start: 0.7312 (t0) cc_final: 0.6985 (t0) REVERT: C 83 VAL cc_start: 0.7398 (m) cc_final: 0.7178 (p) REVERT: C 117 GLN cc_start: 0.7332 (mt0) cc_final: 0.6493 (mt0) REVERT: C 121 ASN cc_start: 0.7260 (m-40) cc_final: 0.6930 (m-40) REVERT: C 123 LYS cc_start: 0.7799 (mtmt) cc_final: 0.7448 (mtmt) REVERT: C 133 LYS cc_start: 0.8196 (mtpt) cc_final: 0.7960 (mtpt) REVERT: C 142 ASP cc_start: 0.7663 (t0) cc_final: 0.6617 (t0) REVERT: C 146 ARG cc_start: 0.8424 (mmt-90) cc_final: 0.8113 (mmt-90) REVERT: C 158 GLU cc_start: 0.7662 (tt0) cc_final: 0.7180 (tt0) REVERT: C 161 GLN cc_start: 0.7669 (tp40) cc_final: 0.6047 (tp-100) REVERT: C 164 ARG cc_start: 0.6861 (ttp80) cc_final: 0.6184 (ttp80) REVERT: C 196 GLN cc_start: 0.7724 (mm-40) cc_final: 0.7129 (mm110) REVERT: C 200 GLN cc_start: 0.6952 (mt0) cc_final: 0.6490 (mt0) REVERT: C 231 VAL cc_start: 0.8310 (OUTLIER) cc_final: 0.8007 (p) REVERT: C 272 VAL cc_start: 0.8024 (t) cc_final: 0.7783 (p) REVERT: C 274 ILE cc_start: 0.8481 (mt) cc_final: 0.8192 (mp) REVERT: C 302 LEU cc_start: 0.8533 (tp) cc_final: 0.8221 (tt) REVERT: C 360 ARG cc_start: 0.7385 (ttp-170) cc_final: 0.7051 (ptp-170) REVERT: D 50 GLU cc_start: 0.6749 (OUTLIER) cc_final: 0.6326 (tp30) REVERT: D 54 ASP cc_start: 0.6872 (t0) cc_final: 0.6516 (t0) REVERT: D 73 THR cc_start: 0.8591 (m) cc_final: 0.8331 (m) REVERT: D 117 GLN cc_start: 0.7869 (tt0) cc_final: 0.7115 (tt0) REVERT: D 121 ASN cc_start: 0.7832 (m-40) cc_final: 0.7470 (m-40) REVERT: D 129 ILE cc_start: 0.8345 (mt) cc_final: 0.8083 (mm) REVERT: D 138 LYS cc_start: 0.8143 (tttt) cc_final: 0.7796 (tttt) REVERT: D 145 ARG cc_start: 0.7920 (mtm-85) cc_final: 0.7710 (mtt90) REVERT: D 157 ARG cc_start: 0.7499 (mtm110) cc_final: 0.7029 (mtm110) REVERT: D 158 GLU cc_start: 0.7669 (tt0) cc_final: 0.7377 (tt0) REVERT: D 164 ARG cc_start: 0.7712 (mtp-110) cc_final: 0.7337 (ttm-80) REVERT: D 187 MET cc_start: 0.7625 (mmm) cc_final: 0.7109 (mmm) REVERT: D 247 VAL cc_start: 0.8900 (t) cc_final: 0.8557 (m) REVERT: D 253 TRP cc_start: 0.8442 (p90) cc_final: 0.8108 (p90) REVERT: D 259 LYS cc_start: 0.8226 (mttt) cc_final: 0.7855 (mttm) REVERT: D 273 THR cc_start: 0.8512 (m) cc_final: 0.8028 (p) REVERT: D 314 LYS cc_start: 0.7259 (tptp) cc_final: 0.6909 (tptp) REVERT: D 319 LEU cc_start: 0.8686 (OUTLIER) cc_final: 0.8452 (tp) REVERT: D 327 GLN cc_start: 0.7892 (mm-40) cc_final: 0.7478 (mm-40) REVERT: D 331 GLU cc_start: 0.7022 (mp0) cc_final: 0.6456 (mp0) REVERT: D 332 GLN cc_start: 0.7426 (tp40) cc_final: 0.6957 (tp40) REVERT: D 333 TYR cc_start: 0.7608 (m-80) cc_final: 0.7026 (m-80) REVERT: D 366 VAL cc_start: 0.8644 (t) cc_final: 0.8377 (p) REVERT: D 378 ASN cc_start: 0.7903 (m-40) cc_final: 0.7031 (m-40) REVERT: D 382 ASP cc_start: 0.7239 (m-30) cc_final: 0.6869 (m-30) REVERT: E 61 GLN cc_start: 0.7466 (mp10) cc_final: 0.7149 (mp10) REVERT: E 65 MET cc_start: 0.7161 (mmm) cc_final: 0.6878 (mmm) REVERT: E 71 SER cc_start: 0.7743 (p) cc_final: 0.7437 (t) REVERT: E 85 GLU cc_start: 0.6948 (mm-30) cc_final: 0.6540 (tm-30) REVERT: E 142 ASP cc_start: 0.7295 (m-30) cc_final: 0.6928 (m-30) REVERT: E 144 ASN cc_start: 0.8012 (m-40) cc_final: 0.7713 (p0) REVERT: E 154 LEU cc_start: 0.7516 (pp) cc_final: 0.7239 (pp) REVERT: E 161 GLN cc_start: 0.7661 (tt0) cc_final: 0.6923 (tp40) REVERT: E 165 ASP cc_start: 0.7531 (m-30) cc_final: 0.6746 (m-30) REVERT: E 168 THR cc_start: 0.7962 (m) cc_final: 0.7750 (p) REVERT: E 193 LEU cc_start: 0.7804 (tt) cc_final: 0.7482 (tp) REVERT: E 196 GLN cc_start: 0.7869 (OUTLIER) cc_final: 0.7026 (mp10) REVERT: E 204 THR cc_start: 0.8608 (p) cc_final: 0.8362 (t) REVERT: E 210 TRP cc_start: 0.8408 (t60) cc_final: 0.8039 (t60) REVERT: E 211 LEU cc_start: 0.8360 (mt) cc_final: 0.8111 (mt) REVERT: E 241 THR cc_start: 0.8446 (m) cc_final: 0.8163 (p) REVERT: E 251 ASN cc_start: 0.7145 (t0) cc_final: 0.6751 (t0) REVERT: E 252 MET cc_start: 0.7666 (mmm) cc_final: 0.7409 (mtt) REVERT: E 283 VAL cc_start: 0.8482 (t) cc_final: 0.8087 (m) REVERT: E 294 MET cc_start: 0.6779 (mmm) cc_final: 0.6157 (mmm) REVERT: E 306 GLN cc_start: 0.6984 (mp10) cc_final: 0.6688 (mp10) REVERT: E 312 TRP cc_start: 0.8383 (t60) cc_final: 0.7943 (t60) REVERT: E 346 ASN cc_start: 0.7851 (m-40) cc_final: 0.7614 (m-40) REVERT: F 49 PHE cc_start: 0.7777 (m-80) cc_final: 0.7429 (m-80) REVERT: F 105 LYS cc_start: 0.8242 (mtmt) cc_final: 0.8029 (mtmt) REVERT: F 114 GLN cc_start: 0.7871 (mt0) cc_final: 0.7575 (mm-40) REVERT: F 124 GLN cc_start: 0.7463 (mt0) cc_final: 0.7220 (mt0) REVERT: F 130 GLU cc_start: 0.7523 (tp30) cc_final: 0.7231 (tp30) REVERT: F 138 LYS cc_start: 0.8388 (ttpt) cc_final: 0.8079 (ttpp) REVERT: F 140 GLN cc_start: 0.7991 (mt0) cc_final: 0.7713 (mt0) REVERT: F 141 SER cc_start: 0.8465 (m) cc_final: 0.8165 (t) REVERT: F 145 ARG cc_start: 0.7274 (mtm-85) cc_final: 0.6960 (mtm-85) REVERT: F 158 GLU cc_start: 0.7055 (tp30) cc_final: 0.6368 (tp30) REVERT: F 164 ARG cc_start: 0.7664 (ttm-80) cc_final: 0.7356 (ttm-80) REVERT: F 200 GLN cc_start: 0.7107 (mp10) cc_final: 0.6416 (mp10) REVERT: F 214 GLU cc_start: 0.7536 (tp30) cc_final: 0.6771 (mp0) REVERT: F 217 ARG cc_start: 0.6902 (mtt180) cc_final: 0.6579 (ttm-80) REVERT: F 272 VAL cc_start: 0.7709 (t) cc_final: 0.7446 (p) REVERT: F 273 THR cc_start: 0.8154 (m) cc_final: 0.7930 (t) REVERT: F 288 LYS cc_start: 0.8331 (OUTLIER) cc_final: 0.7876 (mtmt) REVERT: F 317 GLN cc_start: 0.7415 (mm-40) cc_final: 0.7051 (mp10) REVERT: F 337 ILE cc_start: 0.8155 (OUTLIER) cc_final: 0.7885 (mp) REVERT: F 372 ILE cc_start: 0.8503 (mp) cc_final: 0.8260 (mm) REVERT: F 379 LYS cc_start: 0.7595 (tptm) cc_final: 0.7031 (tptm) REVERT: F 382 ASP cc_start: 0.7727 (t0) cc_final: 0.7470 (m-30) REVERT: F 383 ASP cc_start: 0.7097 (m-30) cc_final: 0.6570 (m-30) REVERT: J 21 LEU cc_start: 0.8114 (mt) cc_final: 0.7860 (mm) REVERT: J 40 ILE cc_start: 0.8178 (mt) cc_final: 0.7875 (pt) REVERT: J 62 ASN cc_start: 0.7392 (t0) cc_final: 0.7172 (t0) REVERT: J 66 ILE cc_start: 0.8596 (mm) cc_final: 0.8239 (mm) REVERT: J 87 ILE cc_start: 0.8671 (tt) cc_final: 0.8346 (pt) REVERT: J 91 ILE cc_start: 0.8174 (OUTLIER) cc_final: 0.7869 (tp) REVERT: J 109 ARG cc_start: 0.8219 (mmm160) cc_final: 0.7933 (mtp85) REVERT: J 110 VAL cc_start: 0.7612 (m) cc_final: 0.7079 (p) REVERT: J 114 ILE cc_start: 0.8290 (mm) cc_final: 0.8005 (mm) REVERT: J 122 LEU cc_start: 0.8215 (OUTLIER) cc_final: 0.7708 (mp) REVERT: J 126 LEU cc_start: 0.8308 (mt) cc_final: 0.7936 (mt) REVERT: J 131 TYR cc_start: 0.7333 (OUTLIER) cc_final: 0.6951 (t80) REVERT: J 145 MET cc_start: 0.6736 (tmm) cc_final: 0.6118 (tmm) REVERT: J 161 ILE cc_start: 0.8249 (mm) cc_final: 0.7890 (mp) REVERT: J 184 MET cc_start: 0.7711 (mtm) cc_final: 0.7372 (mtm) REVERT: J 213 ILE cc_start: 0.8275 (OUTLIER) cc_final: 0.7959 (mt) REVERT: J 216 LEU cc_start: 0.8434 (tp) cc_final: 0.7973 (tt) REVERT: J 217 GLN cc_start: 0.7843 (tp40) cc_final: 0.7516 (tp40) REVERT: J 219 MET cc_start: 0.7322 (tmt) cc_final: 0.7019 (tmt) REVERT: J 220 LEU cc_start: 0.7923 (mt) cc_final: 0.7709 (mt) REVERT: J 236 ILE cc_start: 0.8016 (tt) cc_final: 0.7533 (pt) REVERT: J 251 TRP cc_start: 0.6851 (t-100) cc_final: 0.6554 (t-100) REVERT: J 268 ARG cc_start: 0.7929 (ttt90) cc_final: 0.7340 (mmm-85) REVERT: J 271 THR cc_start: 0.8300 (m) cc_final: 0.8011 (p) REVERT: J 297 GLU cc_start: 0.7377 (tt0) cc_final: 0.7110 (tt0) REVERT: J 308 LEU cc_start: 0.8035 (mt) cc_final: 0.7629 (mt) REVERT: J 327 PHE cc_start: 0.6748 (t80) cc_final: 0.5992 (t80) REVERT: J 333 MET cc_start: 0.7449 (mtm) cc_final: 0.6939 (mtm) REVERT: J 334 ARG cc_start: 0.7817 (mtm180) cc_final: 0.7506 (mtm180) REVERT: J 339 PHE cc_start: 0.7878 (t80) cc_final: 0.7402 (t80) REVERT: J 356 GLU cc_start: 0.6808 (OUTLIER) cc_final: 0.6272 (tm-30) REVERT: J 359 MET cc_start: 0.7261 (mtm) cc_final: 0.6997 (mtm) REVERT: J 384 THR cc_start: 0.8106 (m) cc_final: 0.7798 (p) REVERT: J 395 LEU cc_start: 0.7734 (mt) cc_final: 0.7343 (mt) REVERT: J 403 ASN cc_start: 0.8369 (m-40) cc_final: 0.7781 (m-40) REVERT: J 408 LEU cc_start: 0.7372 (OUTLIER) cc_final: 0.7041 (tt) REVERT: J 424 ARG cc_start: 0.7861 (mmm160) cc_final: 0.7559 (mmm160) REVERT: J 447 TYR cc_start: 0.8396 (m-80) cc_final: 0.8116 (m-80) REVERT: J 458 GLN cc_start: 0.8106 (tt0) cc_final: 0.7838 (tt0) REVERT: J 488 PHE cc_start: 0.8253 (m-80) cc_final: 0.7534 (m-80) REVERT: J 489 LEU cc_start: 0.8427 (mt) cc_final: 0.8134 (mt) REVERT: J 491 LEU cc_start: 0.7783 (mt) cc_final: 0.7453 (pp) REVERT: G 5 GLN cc_start: 0.8385 (mt0) cc_final: 0.7782 (mt0) REVERT: G 9 GLN cc_start: 0.6946 (tm-30) cc_final: 0.6498 (tm-30) REVERT: G 17 LEU cc_start: 0.8543 (mp) cc_final: 0.8114 (tt) REVERT: G 24 ARG cc_start: 0.7401 (tpt170) cc_final: 0.7167 (tpt170) REVERT: G 28 PHE cc_start: 0.7268 (t80) cc_final: 0.6990 (t80) REVERT: G 29 GLU cc_start: 0.7698 (tp30) cc_final: 0.6583 (tp30) REVERT: G 30 LYS cc_start: 0.8665 (tttt) cc_final: 0.8210 (tttt) REVERT: G 32 ASN cc_start: 0.8134 (m-40) cc_final: 0.6728 (p0) REVERT: G 42 LEU cc_start: 0.8302 (mp) cc_final: 0.8057 (mm) REVERT: G 77 ASP cc_start: 0.8230 (t0) cc_final: 0.4232 (p0) REVERT: G 81 TRP cc_start: 0.7306 (m100) cc_final: 0.7043 (m100) REVERT: G 87 GLN cc_start: 0.8429 (tp40) cc_final: 0.8036 (tp40) REVERT: G 88 GLU cc_start: 0.8119 (pt0) cc_final: 0.7908 (pt0) REVERT: G 99 GLN cc_start: 0.7720 (tm-30) cc_final: 0.6770 (tm-30) REVERT: G 101 ASP cc_start: 0.7761 (t0) cc_final: 0.7113 (t0) REVERT: G 103 GLN cc_start: 0.8317 (mt0) cc_final: 0.7704 (mm-40) REVERT: G 104 THR cc_start: 0.8638 (m) cc_final: 0.8407 (p) REVERT: G 125 TYR cc_start: 0.8876 (t80) cc_final: 0.8544 (t80) REVERT: G 130 LYS cc_start: 0.8711 (tttt) cc_final: 0.8162 (ttpp) REVERT: G 136 GLN cc_start: 0.8521 (tp40) cc_final: 0.8219 (tp-100) REVERT: G 142 GLN cc_start: 0.7800 (OUTLIER) cc_final: 0.7419 (mm-40) REVERT: G 169 LEU cc_start: 0.8510 (OUTLIER) cc_final: 0.8167 (mm) REVERT: G 181 GLN cc_start: 0.8383 (mm-40) cc_final: 0.7806 (tm-30) REVERT: G 215 GLU cc_start: 0.7599 (tm-30) cc_final: 0.6797 (tm-30) REVERT: G 217 GLU cc_start: 0.8038 (tm-30) cc_final: 0.7575 (mm-30) REVERT: G 221 LEU cc_start: 0.8563 (mm) cc_final: 0.8210 (mm) REVERT: G 225 GLN cc_start: 0.8383 (tm-30) cc_final: 0.8139 (tm-30) REVERT: G 230 GLN cc_start: 0.8524 (OUTLIER) cc_final: 0.7942 (pp30) REVERT: G 232 LEU cc_start: 0.9256 (OUTLIER) cc_final: 0.8759 (tt) REVERT: G 236 GLN cc_start: 0.8450 (mt0) cc_final: 0.7905 (mm-40) REVERT: G 239 GLN cc_start: 0.8543 (tm-30) cc_final: 0.8076 (tm-30) REVERT: G 279 MET cc_start: 0.4414 (tpt) cc_final: 0.3619 (tpt) REVERT: G 299 ASN cc_start: 0.8224 (m110) cc_final: 0.7851 (m-40) REVERT: G 303 LYS cc_start: 0.8628 (mtpp) cc_final: 0.8352 (mtpp) REVERT: G 304 GLN cc_start: 0.8298 (pt0) cc_final: 0.7962 (pt0) REVERT: G 315 GLN cc_start: 0.8646 (tp40) cc_final: 0.8227 (tp-100) REVERT: G 317 GLU cc_start: 0.7996 (tp30) cc_final: 0.7069 (tp30) REVERT: G 321 ARG cc_start: 0.8441 (mtt180) cc_final: 0.7824 (mtt180) REVERT: G 344 TYR cc_start: 0.8087 (m-80) cc_final: 0.7782 (m-80) REVERT: G 401 LYS cc_start: 0.8547 (tptm) cc_final: 0.8216 (tppp) REVERT: H 4 MET cc_start: 0.8164 (tmm) cc_final: 0.7937 (tmm) REVERT: H 5 GLN cc_start: 0.8442 (mp10) cc_final: 0.7999 (mp10) REVERT: H 9 GLN cc_start: 0.8620 (tp-100) cc_final: 0.8385 (tp-100) REVERT: H 14 ASN cc_start: 0.8200 (t0) cc_final: 0.7986 (t0) REVERT: H 16 GLU cc_start: 0.8165 (mp0) cc_final: 0.7670 (mp0) REVERT: H 24 ARG cc_start: 0.8407 (ttp80) cc_final: 0.8147 (ttp80) REVERT: H 25 ASP cc_start: 0.7964 (m-30) cc_final: 0.7556 (t0) REVERT: H 29 GLU cc_start: 0.7913 (tp30) cc_final: 0.7223 (tp30) REVERT: H 30 LYS cc_start: 0.8898 (ttpt) cc_final: 0.7722 (ttpt) REVERT: H 87 GLN cc_start: 0.7991 (pt0) cc_final: 0.7782 (pt0) REVERT: H 89 LYS cc_start: 0.8705 (mmmt) cc_final: 0.8153 (mmmt) REVERT: H 94 GLN cc_start: 0.8079 (tp40) cc_final: 0.7863 (tp40) REVERT: H 129 GLN cc_start: 0.8399 (tt0) cc_final: 0.8025 (tt0) REVERT: H 131 GLU cc_start: 0.8053 (tp30) cc_final: 0.7682 (tp30) REVERT: H 135 ARG cc_start: 0.8142 (OUTLIER) cc_final: 0.7480 (mmm160) REVERT: H 136 GLN cc_start: 0.8276 (tp40) cc_final: 0.8029 (tp-100) REVERT: H 138 ASP cc_start: 0.7918 (OUTLIER) cc_final: 0.6907 (t0) REVERT: H 142 GLN cc_start: 0.8089 (mm-40) cc_final: 0.7702 (mm-40) REVERT: H 162 ASP cc_start: 0.8169 (m-30) cc_final: 0.7781 (m-30) REVERT: H 179 VAL cc_start: 0.8951 (t) cc_final: 0.8657 (m) REVERT: H 180 GLU cc_start: 0.8434 (mm-30) cc_final: 0.7941 (tm-30) REVERT: H 181 GLN cc_start: 0.8008 (tm-30) cc_final: 0.7721 (tm-30) REVERT: H 184 GLN cc_start: 0.8420 (OUTLIER) cc_final: 0.7565 (tp-100) REVERT: H 218 LYS cc_start: 0.8748 (mmtt) cc_final: 0.8406 (mmtt) REVERT: H 231 ASP cc_start: 0.7466 (t0) cc_final: 0.7094 (t70) REVERT: H 234 ARG cc_start: 0.7783 (mmm-85) cc_final: 0.7339 (mmm-85) REVERT: H 236 GLN cc_start: 0.7784 (pp30) cc_final: 0.7496 (pp30) REVERT: H 237 ILE cc_start: 0.8729 (mt) cc_final: 0.8162 (mt) REVERT: H 301 GLN cc_start: 0.8419 (OUTLIER) cc_final: 0.8000 (pm20) REVERT: H 303 LYS cc_start: 0.8365 (mttt) cc_final: 0.7792 (mttt) REVERT: H 306 GLN cc_start: 0.8223 (OUTLIER) cc_final: 0.7883 (mp10) REVERT: H 314 GLU cc_start: 0.7511 (mm-30) cc_final: 0.7184 (mm-30) REVERT: H 317 GLU cc_start: 0.7650 (tp30) cc_final: 0.7258 (tp30) REVERT: H 321 ARG cc_start: 0.8343 (mtt180) cc_final: 0.7634 (mtt180) REVERT: H 340 SER cc_start: 0.8717 (m) cc_final: 0.8131 (p) REVERT: H 341 ILE cc_start: 0.8851 (OUTLIER) cc_final: 0.8581 (tp) REVERT: H 362 TYR cc_start: 0.8711 (t80) cc_final: 0.8399 (t80) REVERT: H 367 ARG cc_start: 0.8130 (tpp80) cc_final: 0.7779 (mtm-85) REVERT: H 374 ASP cc_start: 0.7917 (t0) cc_final: 0.7544 (t0) REVERT: H 381 ASN cc_start: 0.8292 (t0) cc_final: 0.8024 (m-40) REVERT: H 390 ARG cc_start: 0.8610 (mtt-85) cc_final: 0.8312 (ttm170) REVERT: H 392 ASN cc_start: 0.8400 (m-40) cc_final: 0.7949 (t0) REVERT: H 396 ASN cc_start: 0.8194 (m-40) cc_final: 0.7712 (m-40) REVERT: H 397 GLN cc_start: 0.8154 (tt0) cc_final: 0.7397 (tm-30) REVERT: I 11 ARG cc_start: 0.7997 (ttp80) cc_final: 0.7662 (ttp-110) REVERT: I 28 PHE cc_start: 0.8269 (m-80) cc_final: 0.7962 (m-80) REVERT: I 29 GLU cc_start: 0.7817 (tp30) cc_final: 0.6900 (tp30) REVERT: I 30 LYS cc_start: 0.8974 (mttt) cc_final: 0.8677 (mttt) REVERT: I 31 ILE cc_start: 0.9058 (mt) cc_final: 0.8770 (mm) REVERT: I 35 ARG cc_start: 0.7539 (mtp-110) cc_final: 0.7319 (mtp-110) REVERT: I 76 PHE cc_start: 0.7674 (t80) cc_final: 0.7061 (t80) REVERT: I 89 LYS cc_start: 0.8482 (mmtp) cc_final: 0.8223 (mmtp) REVERT: I 97 THR cc_start: 0.8711 (t) cc_final: 0.8415 (p) REVERT: I 99 GLN cc_start: 0.8282 (mt0) cc_final: 0.7964 (mt0) REVERT: I 124 SER cc_start: 0.8615 (t) cc_final: 0.8367 (p) REVERT: I 135 ARG cc_start: 0.8076 (tpp-160) cc_final: 0.7717 (tpp-160) REVERT: I 177 ASN cc_start: 0.9093 (t0) cc_final: 0.8870 (t0) REVERT: I 213 LEU cc_start: 0.8992 (mt) cc_final: 0.8685 (mt) REVERT: I 215 GLU cc_start: 0.8080 (tp30) cc_final: 0.7410 (tp30) REVERT: I 223 LEU cc_start: 0.8720 (OUTLIER) cc_final: 0.8354 (mm) REVERT: I 224 LEU cc_start: 0.8811 (tp) cc_final: 0.7923 (mm) REVERT: I 225 GLN cc_start: 0.7946 (tm-30) cc_final: 0.7285 (tm-30) REVERT: I 227 ARG cc_start: 0.7737 (mtm-85) cc_final: 0.7094 (mtm-85) REVERT: I 236 GLN cc_start: 0.8414 (mt0) cc_final: 0.8015 (mt0) REVERT: I 238 ARG cc_start: 0.8068 (mpt180) cc_final: 0.7669 (mpt180) REVERT: I 241 GLN cc_start: 0.8025 (mp10) cc_final: 0.7595 (mm110) REVERT: I 259 THR cc_start: 0.3595 (OUTLIER) cc_final: 0.3386 (m) REVERT: I 297 MET cc_start: 0.6420 (tmm) cc_final: 0.6066 (tmm) REVERT: I 301 GLN cc_start: 0.8413 (tt0) cc_final: 0.8039 (mt0) REVERT: I 315 GLN cc_start: 0.8089 (mt0) cc_final: 0.7465 (mp10) REVERT: I 325 GLN cc_start: 0.8369 (pp30) cc_final: 0.7888 (pp30) REVERT: I 356 ASP cc_start: 0.8277 (t0) cc_final: 0.8050 (t0) REVERT: I 392 ASN cc_start: 0.8195 (m-40) cc_final: 0.7107 (m-40) REVERT: I 396 ASN cc_start: 0.8264 (m-40) cc_final: 0.7774 (m-40) REVERT: I 404 LEU cc_start: 0.9143 (tp) cc_final: 0.8910 (tp) outliers start: 158 outliers final: 100 residues processed: 1310 average time/residue: 0.4692 time to fit residues: 922.9852 Evaluate side-chains 1329 residues out of total 3232 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 128 poor density : 1201 time to evaluate : 3.281 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 159 GLU Chi-restraints excluded: chain A residue 175 ASP Chi-restraints excluded: chain A residue 194 GLU Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 222 MET Chi-restraints excluded: chain A residue 250 THR Chi-restraints excluded: chain A residue 263 ILE Chi-restraints excluded: chain A residue 273 THR Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 288 LYS Chi-restraints excluded: chain A residue 303 LEU Chi-restraints excluded: chain A residue 306 GLN Chi-restraints excluded: chain A residue 314 LYS Chi-restraints excluded: chain A residue 347 THR Chi-restraints excluded: chain A residue 354 VAL Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 117 GLN Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 272 VAL Chi-restraints excluded: chain B residue 278 ILE Chi-restraints excluded: chain B residue 289 VAL Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 344 SER Chi-restraints excluded: chain B residue 367 SER Chi-restraints excluded: chain C residue 87 ASP Chi-restraints excluded: chain C residue 124 GLN Chi-restraints excluded: chain C residue 187 MET Chi-restraints excluded: chain C residue 231 VAL Chi-restraints excluded: chain C residue 283 VAL Chi-restraints excluded: chain C residue 286 THR Chi-restraints excluded: chain C residue 292 LEU Chi-restraints excluded: chain C residue 316 VAL Chi-restraints excluded: chain C residue 319 LEU Chi-restraints excluded: chain C residue 330 LEU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 340 SER Chi-restraints excluded: chain C residue 344 SER Chi-restraints excluded: chain D residue 50 GLU Chi-restraints excluded: chain D residue 84 LYS Chi-restraints excluded: chain D residue 106 THR Chi-restraints excluded: chain D residue 115 THR Chi-restraints excluded: chain D residue 160 LEU Chi-restraints excluded: chain D residue 167 VAL Chi-restraints excluded: chain D residue 169 SER Chi-restraints excluded: chain D residue 176 VAL Chi-restraints excluded: chain D residue 237 ILE Chi-restraints excluded: chain D residue 316 VAL Chi-restraints excluded: chain D residue 319 LEU Chi-restraints excluded: chain D residue 337 ILE Chi-restraints excluded: chain D residue 379 LYS Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain E residue 196 GLN Chi-restraints excluded: chain E residue 214 GLU Chi-restraints excluded: chain E residue 273 THR Chi-restraints excluded: chain E residue 275 THR Chi-restraints excluded: chain E residue 284 LYS Chi-restraints excluded: chain E residue 302 LEU Chi-restraints excluded: chain E residue 309 THR Chi-restraints excluded: chain E residue 344 SER Chi-restraints excluded: chain E residue 371 GLU Chi-restraints excluded: chain E residue 373 SER Chi-restraints excluded: chain E residue 386 LYS Chi-restraints excluded: chain F residue 110 SER Chi-restraints excluded: chain F residue 118 LEU Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 179 GLN Chi-restraints excluded: chain F residue 237 ILE Chi-restraints excluded: chain F residue 288 LYS Chi-restraints excluded: chain F residue 303 LEU Chi-restraints excluded: chain F residue 313 ILE Chi-restraints excluded: chain F residue 337 ILE Chi-restraints excluded: chain F residue 347 THR Chi-restraints excluded: chain F residue 367 SER Chi-restraints excluded: chain F residue 386 LYS Chi-restraints excluded: chain J residue 48 LEU Chi-restraints excluded: chain J residue 91 ILE Chi-restraints excluded: chain J residue 104 MET Chi-restraints excluded: chain J residue 106 ILE Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 131 TYR Chi-restraints excluded: chain J residue 213 ILE Chi-restraints excluded: chain J residue 253 LEU Chi-restraints excluded: chain J residue 290 LEU Chi-restraints excluded: chain J residue 293 GLN Chi-restraints excluded: chain J residue 326 ARG Chi-restraints excluded: chain J residue 356 GLU Chi-restraints excluded: chain J residue 408 LEU Chi-restraints excluded: chain J residue 448 SER Chi-restraints excluded: chain J residue 457 GLN Chi-restraints excluded: chain G residue 11 ARG Chi-restraints excluded: chain G residue 49 THR Chi-restraints excluded: chain G residue 85 THR Chi-restraints excluded: chain G residue 142 GLN Chi-restraints excluded: chain G residue 169 LEU Chi-restraints excluded: chain G residue 203 THR Chi-restraints excluded: chain G residue 230 GLN Chi-restraints excluded: chain G residue 232 LEU Chi-restraints excluded: chain G residue 245 LEU Chi-restraints excluded: chain G residue 272 THR Chi-restraints excluded: chain G residue 398 LEU Chi-restraints excluded: chain H residue 19 LYS Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 135 ARG Chi-restraints excluded: chain H residue 138 ASP Chi-restraints excluded: chain H residue 146 VAL Chi-restraints excluded: chain H residue 184 GLN Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 286 LEU Chi-restraints excluded: chain H residue 301 GLN Chi-restraints excluded: chain H residue 306 GLN Chi-restraints excluded: chain H residue 320 HIS Chi-restraints excluded: chain H residue 341 ILE Chi-restraints excluded: chain H residue 353 SER Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain I residue 58 ASN Chi-restraints excluded: chain I residue 71 LEU Chi-restraints excluded: chain I residue 188 ASN Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 223 LEU Chi-restraints excluded: chain I residue 259 THR Chi-restraints excluded: chain I residue 272 THR Chi-restraints excluded: chain I residue 279 MET Chi-restraints excluded: chain I residue 398 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 382 random chunks: chunk 230 optimal weight: 5.9990 chunk 160 optimal weight: 0.9990 chunk 259 optimal weight: 1.9990 chunk 134 optimal weight: 1.9990 chunk 326 optimal weight: 1.9990 chunk 336 optimal weight: 3.9990 chunk 137 optimal weight: 0.9980 chunk 379 optimal weight: 1.9990 chunk 348 optimal weight: 4.9990 chunk 185 optimal weight: 0.7980 chunk 52 optimal weight: 2.9990 overall best weight: 1.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 126 GLN C 251 ASN D 306 GLN D 353 GLN D 388 ASN ** E 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 332 GLN F 162 HIS F 251 ASN F 306 GLN F 346 ASN ** J 428 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 478 ASN G 14 ASN ** G 142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 173 ASN I 320 HIS Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3579 r_free = 0.3579 target = 0.112014 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3276 r_free = 0.3276 target = 0.093916 restraints weight = 58867.272| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3326 r_free = 0.3326 target = 0.096889 restraints weight = 25895.502| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 50)----------------| | r_work = 0.3357 r_free = 0.3357 target = 0.098749 restraints weight = 14051.023| |-----------------------------------------------------------------------------| r_work (final): 0.3348 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7523 moved from start: 0.6011 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.075 30315 Z= 0.243 Angle : 0.659 14.051 41246 Z= 0.351 Chirality : 0.045 0.197 4889 Planarity : 0.005 0.067 5392 Dihedral : 4.318 22.301 4179 Min Nonbonded Distance : 2.409 Molprobity Statistics. All-atom Clashscore : 8.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.37 % Favored : 96.63 % Rotamer: Outliers : 5.79 % Allowed : 22.18 % Favored : 72.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.64 (0.14), residues: 3860 helix: 2.79 (0.11), residues: 2019 sheet: -0.32 (0.22), residues: 514 loop : -1.10 (0.16), residues: 1327 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP C 312 HIS 0.011 0.001 HIS I 320 PHE 0.027 0.002 PHE J 361 TYR 0.026 0.002 TYR D 143 ARG 0.012 0.001 ARG B 146 Details of bonding type rmsd hydrogen bonds : bond 0.06972 ( 1888) hydrogen bonds : angle 4.51439 ( 5523) covalent geometry : bond 0.00509 (30315) covalent geometry : angle 0.65943 (41246) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1445 residues out of total 3232 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 187 poor density : 1258 time to evaluate : 3.482 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: A 49 PHE cc_start: 0.7190 (m-80) cc_final: 0.6750 (m-80) REVERT: A 50 GLU cc_start: 0.6967 (mm-30) cc_final: 0.6733 (mm-30) REVERT: A 53 ASP cc_start: 0.7044 (t0) cc_final: 0.6829 (t0) REVERT: A 56 TYR cc_start: 0.7523 (m-80) cc_final: 0.6640 (m-80) REVERT: A 79 ASN cc_start: 0.7677 (t0) cc_final: 0.7356 (t0) REVERT: A 114 GLN cc_start: 0.7295 (mt0) cc_final: 0.6785 (mp10) REVERT: A 143 TYR cc_start: 0.8296 (t80) cc_final: 0.8007 (t80) REVERT: A 158 GLU cc_start: 0.7477 (mm-30) cc_final: 0.6629 (tm-30) REVERT: A 164 ARG cc_start: 0.7464 (ttp80) cc_final: 0.7229 (ttp80) REVERT: A 171 GLN cc_start: 0.8022 (tp40) cc_final: 0.7099 (tp40) REVERT: A 173 GLN cc_start: 0.7890 (mm-40) cc_final: 0.7597 (mm110) REVERT: A 175 ASP cc_start: 0.6941 (OUTLIER) cc_final: 0.6250 (m-30) REVERT: A 178 ILE cc_start: 0.8607 (tt) cc_final: 0.8378 (tt) REVERT: A 225 TYR cc_start: 0.7916 (m-80) cc_final: 0.7496 (m-80) REVERT: A 237 ILE cc_start: 0.8072 (mm) cc_final: 0.7760 (pt) REVERT: A 247 VAL cc_start: 0.8827 (t) cc_final: 0.8518 (m) REVERT: A 259 LYS cc_start: 0.8206 (mtmm) cc_final: 0.7804 (mtmm) REVERT: A 284 LYS cc_start: 0.7569 (mtpp) cc_final: 0.7333 (mtpp) REVERT: A 306 GLN cc_start: 0.6953 (OUTLIER) cc_final: 0.6623 (tp-100) REVERT: A 331 GLU cc_start: 0.7081 (pp20) cc_final: 0.6635 (pp20) REVERT: A 347 THR cc_start: 0.7292 (OUTLIER) cc_final: 0.6855 (p) REVERT: A 379 LYS cc_start: 0.7952 (tttt) cc_final: 0.7723 (tttt) REVERT: B 50 GLU cc_start: 0.7677 (mm-30) cc_final: 0.7197 (mm-30) REVERT: B 93 ASP cc_start: 0.7925 (t0) cc_final: 0.7690 (t70) REVERT: B 98 ARG cc_start: 0.7344 (tpp80) cc_final: 0.7071 (ttm-80) REVERT: B 117 GLN cc_start: 0.7609 (OUTLIER) cc_final: 0.7270 (tt0) REVERT: B 123 LYS cc_start: 0.7594 (mttp) cc_final: 0.7075 (mttp) REVERT: B 130 GLU cc_start: 0.7247 (mm-30) cc_final: 0.6695 (tm-30) REVERT: B 134 ILE cc_start: 0.8433 (mt) cc_final: 0.8168 (mp) REVERT: B 138 LYS cc_start: 0.8601 (ttpp) cc_final: 0.8359 (ttpp) REVERT: B 154 LEU cc_start: 0.8216 (mm) cc_final: 0.7998 (tp) REVERT: B 161 GLN cc_start: 0.8068 (tp40) cc_final: 0.6974 (tm-30) REVERT: B 165 ASP cc_start: 0.7022 (m-30) cc_final: 0.5568 (m-30) REVERT: B 171 GLN cc_start: 0.8076 (tp-100) cc_final: 0.7806 (tp40) REVERT: B 187 MET cc_start: 0.6513 (mtm) cc_final: 0.6301 (mtm) REVERT: B 259 LYS cc_start: 0.7884 (mtmt) cc_final: 0.7541 (mtmt) REVERT: B 284 LYS cc_start: 0.7816 (mtpt) cc_final: 0.7586 (mtpt) REVERT: B 294 MET cc_start: 0.7106 (OUTLIER) cc_final: 0.6680 (mtp) REVERT: B 328 LYS cc_start: 0.8218 (mmpt) cc_final: 0.7693 (mmpt) REVERT: B 330 LEU cc_start: 0.8288 (tt) cc_final: 0.7923 (tp) REVERT: B 332 GLN cc_start: 0.7561 (mm-40) cc_final: 0.6925 (tp40) REVERT: B 371 GLU cc_start: 0.6956 (mt-10) cc_final: 0.6739 (mt-10) REVERT: B 386 LYS cc_start: 0.8153 (tttt) cc_final: 0.7790 (tttt) REVERT: C 53 ASP cc_start: 0.6821 (t0) cc_final: 0.6537 (t0) REVERT: C 54 ASP cc_start: 0.7382 (t0) cc_final: 0.7095 (t0) REVERT: C 78 ASP cc_start: 0.6720 (p0) cc_final: 0.6495 (p0) REVERT: C 83 VAL cc_start: 0.7463 (m) cc_final: 0.7257 (p) REVERT: C 117 GLN cc_start: 0.7376 (mt0) cc_final: 0.6383 (mt0) REVERT: C 121 ASN cc_start: 0.7324 (m-40) cc_final: 0.6984 (m-40) REVERT: C 123 LYS cc_start: 0.7813 (mtmt) cc_final: 0.7522 (mtmt) REVERT: C 133 LYS cc_start: 0.8274 (mtpt) cc_final: 0.7946 (mtpt) REVERT: C 142 ASP cc_start: 0.7679 (t0) cc_final: 0.7180 (t0) REVERT: C 145 ARG cc_start: 0.7631 (ttm170) cc_final: 0.7368 (ttm170) REVERT: C 158 GLU cc_start: 0.7640 (tt0) cc_final: 0.7281 (tt0) REVERT: C 161 GLN cc_start: 0.7782 (tp40) cc_final: 0.5938 (tp-100) REVERT: C 164 ARG cc_start: 0.6841 (ttp80) cc_final: 0.6140 (ttp80) REVERT: C 200 GLN cc_start: 0.6980 (mt0) cc_final: 0.6513 (mt0) REVERT: C 231 VAL cc_start: 0.8320 (OUTLIER) cc_final: 0.8101 (p) REVERT: C 259 LYS cc_start: 0.7826 (mtmm) cc_final: 0.7564 (mttm) REVERT: C 272 VAL cc_start: 0.7974 (t) cc_final: 0.7720 (p) REVERT: C 274 ILE cc_start: 0.8528 (mt) cc_final: 0.8198 (mp) REVERT: C 296 THR cc_start: 0.7506 (p) cc_final: 0.6988 (t) REVERT: C 302 LEU cc_start: 0.8521 (tp) cc_final: 0.8131 (tt) REVERT: C 360 ARG cc_start: 0.7373 (OUTLIER) cc_final: 0.7131 (ptp-170) REVERT: C 379 LYS cc_start: 0.7771 (ttmt) cc_final: 0.7526 (ttmt) REVERT: D 50 GLU cc_start: 0.6773 (OUTLIER) cc_final: 0.6333 (tp30) REVERT: D 54 ASP cc_start: 0.6950 (t0) cc_final: 0.6347 (t0) REVERT: D 73 THR cc_start: 0.8563 (m) cc_final: 0.8257 (m) REVERT: D 110 SER cc_start: 0.8533 (t) cc_final: 0.8282 (m) REVERT: D 117 GLN cc_start: 0.7940 (tt0) cc_final: 0.7169 (tt0) REVERT: D 121 ASN cc_start: 0.7896 (m-40) cc_final: 0.7490 (m-40) REVERT: D 129 ILE cc_start: 0.8331 (mt) cc_final: 0.8062 (mm) REVERT: D 138 LYS cc_start: 0.8162 (tttt) cc_final: 0.7537 (tttt) REVERT: D 142 ASP cc_start: 0.7089 (m-30) cc_final: 0.6850 (m-30) REVERT: D 158 GLU cc_start: 0.7632 (tt0) cc_final: 0.7373 (tt0) REVERT: D 164 ARG cc_start: 0.7712 (mtp-110) cc_final: 0.7340 (ttm-80) REVERT: D 187 MET cc_start: 0.7710 (mmm) cc_final: 0.6860 (mmt) REVERT: D 247 VAL cc_start: 0.8895 (t) cc_final: 0.8574 (m) REVERT: D 259 LYS cc_start: 0.8269 (mttt) cc_final: 0.7993 (mttm) REVERT: D 273 THR cc_start: 0.8500 (m) cc_final: 0.8054 (p) REVERT: D 314 LYS cc_start: 0.7312 (tptp) cc_final: 0.6949 (tptp) REVERT: D 319 LEU cc_start: 0.8742 (OUTLIER) cc_final: 0.8500 (tp) REVERT: D 327 GLN cc_start: 0.7955 (mm-40) cc_final: 0.7623 (mm110) REVERT: D 331 GLU cc_start: 0.7042 (mp0) cc_final: 0.6565 (mp0) REVERT: D 332 GLN cc_start: 0.7442 (tp40) cc_final: 0.7015 (tp40) REVERT: D 366 VAL cc_start: 0.8688 (t) cc_final: 0.8439 (p) REVERT: D 378 ASN cc_start: 0.7931 (m-40) cc_final: 0.7065 (m-40) REVERT: D 382 ASP cc_start: 0.7301 (m-30) cc_final: 0.6913 (m-30) REVERT: E 61 GLN cc_start: 0.7487 (mp10) cc_final: 0.7170 (mp10) REVERT: E 65 MET cc_start: 0.7118 (mmm) cc_final: 0.6889 (mmm) REVERT: E 71 SER cc_start: 0.7755 (p) cc_final: 0.7429 (t) REVERT: E 85 GLU cc_start: 0.6932 (mm-30) cc_final: 0.6571 (tm-30) REVERT: E 142 ASP cc_start: 0.7425 (m-30) cc_final: 0.7010 (m-30) REVERT: E 153 ASN cc_start: 0.7760 (m-40) cc_final: 0.6973 (p0) REVERT: E 154 LEU cc_start: 0.7848 (pp) cc_final: 0.7530 (mt) REVERT: E 161 GLN cc_start: 0.7738 (tt0) cc_final: 0.7493 (mm-40) REVERT: E 165 ASP cc_start: 0.7536 (m-30) cc_final: 0.7166 (m-30) REVERT: E 168 THR cc_start: 0.8013 (m) cc_final: 0.7758 (p) REVERT: E 185 GLN cc_start: 0.7204 (tp40) cc_final: 0.6955 (tp40) REVERT: E 193 LEU cc_start: 0.7869 (tt) cc_final: 0.7664 (tp) REVERT: E 196 GLN cc_start: 0.7912 (OUTLIER) cc_final: 0.7152 (mp10) REVERT: E 204 THR cc_start: 0.8620 (p) cc_final: 0.8411 (t) REVERT: E 211 LEU cc_start: 0.8350 (mt) cc_final: 0.8120 (mt) REVERT: E 222 MET cc_start: 0.6411 (tpp) cc_final: 0.5921 (mpp) REVERT: E 251 ASN cc_start: 0.7242 (t0) cc_final: 0.6855 (t0) REVERT: E 283 VAL cc_start: 0.8492 (t) cc_final: 0.8023 (m) REVERT: E 294 MET cc_start: 0.6782 (mmm) cc_final: 0.6363 (tpp) REVERT: E 312 TRP cc_start: 0.8219 (t60) cc_final: 0.7974 (t60) REVERT: E 346 ASN cc_start: 0.7893 (m-40) cc_final: 0.7646 (m-40) REVERT: F 87 ASP cc_start: 0.7171 (t0) cc_final: 0.6962 (t0) REVERT: F 101 PHE cc_start: 0.7727 (t80) cc_final: 0.7502 (t80) REVERT: F 114 GLN cc_start: 0.7824 (mt0) cc_final: 0.7553 (mm-40) REVERT: F 124 GLN cc_start: 0.7518 (mt0) cc_final: 0.7238 (mt0) REVERT: F 126 GLN cc_start: 0.7124 (tp40) cc_final: 0.6656 (tp40) REVERT: F 133 LYS cc_start: 0.7970 (mttt) cc_final: 0.7611 (mttt) REVERT: F 138 LYS cc_start: 0.8456 (ttpt) cc_final: 0.8126 (tttp) REVERT: F 140 GLN cc_start: 0.7875 (mt0) cc_final: 0.7639 (mt0) REVERT: F 141 SER cc_start: 0.8403 (m) cc_final: 0.8129 (t) REVERT: F 143 TYR cc_start: 0.7842 (t80) cc_final: 0.7641 (t80) REVERT: F 145 ARG cc_start: 0.7337 (mtm-85) cc_final: 0.7050 (mtm-85) REVERT: F 158 GLU cc_start: 0.7186 (tp30) cc_final: 0.6529 (tp30) REVERT: F 161 GLN cc_start: 0.7452 (tp40) cc_final: 0.6784 (tp40) REVERT: F 164 ARG cc_start: 0.7680 (ttm-80) cc_final: 0.7231 (ttm-80) REVERT: F 165 ASP cc_start: 0.7479 (m-30) cc_final: 0.7237 (m-30) REVERT: F 192 LYS cc_start: 0.8068 (mttp) cc_final: 0.7716 (mttp) REVERT: F 200 GLN cc_start: 0.7118 (mp10) cc_final: 0.6423 (mp10) REVERT: F 214 GLU cc_start: 0.7552 (tp30) cc_final: 0.6859 (mp0) REVERT: F 217 ARG cc_start: 0.6881 (mtt180) cc_final: 0.6674 (mtt180) REVERT: F 272 VAL cc_start: 0.7739 (t) cc_final: 0.7384 (p) REVERT: F 273 THR cc_start: 0.8188 (m) cc_final: 0.7923 (t) REVERT: F 276 THR cc_start: 0.8323 (t) cc_final: 0.8022 (p) REVERT: F 288 LYS cc_start: 0.8333 (OUTLIER) cc_final: 0.7870 (mtmt) REVERT: F 317 GLN cc_start: 0.7287 (mm-40) cc_final: 0.6990 (mp10) REVERT: F 332 GLN cc_start: 0.7542 (OUTLIER) cc_final: 0.7244 (mp10) REVERT: F 337 ILE cc_start: 0.8079 (OUTLIER) cc_final: 0.7812 (mp) REVERT: F 372 ILE cc_start: 0.8620 (mp) cc_final: 0.8379 (mm) REVERT: F 379 LYS cc_start: 0.7649 (tptm) cc_final: 0.7117 (tptm) REVERT: F 380 LEU cc_start: 0.8085 (OUTLIER) cc_final: 0.7880 (tp) REVERT: F 382 ASP cc_start: 0.7747 (t0) cc_final: 0.7518 (m-30) REVERT: F 383 ASP cc_start: 0.7110 (m-30) cc_final: 0.6694 (m-30) REVERT: J 21 LEU cc_start: 0.8179 (mt) cc_final: 0.7930 (mm) REVERT: J 40 ILE cc_start: 0.8301 (mt) cc_final: 0.7886 (pt) REVERT: J 55 ILE cc_start: 0.8391 (mp) cc_final: 0.8165 (pt) REVERT: J 66 ILE cc_start: 0.8621 (mm) cc_final: 0.8260 (mm) REVERT: J 87 ILE cc_start: 0.8710 (tt) cc_final: 0.8414 (pt) REVERT: J 110 VAL cc_start: 0.7623 (m) cc_final: 0.7153 (p) REVERT: J 114 ILE cc_start: 0.8257 (mm) cc_final: 0.7929 (mm) REVERT: J 120 ILE cc_start: 0.7927 (mt) cc_final: 0.7700 (mt) REVERT: J 122 LEU cc_start: 0.8282 (OUTLIER) cc_final: 0.7676 (mp) REVERT: J 126 LEU cc_start: 0.8208 (mt) cc_final: 0.7832 (mt) REVERT: J 131 TYR cc_start: 0.7356 (OUTLIER) cc_final: 0.6920 (t80) REVERT: J 145 MET cc_start: 0.6796 (tmm) cc_final: 0.6304 (tmm) REVERT: J 161 ILE cc_start: 0.8323 (mm) cc_final: 0.7962 (mp) REVERT: J 184 MET cc_start: 0.7670 (mtm) cc_final: 0.7419 (mtm) REVERT: J 213 ILE cc_start: 0.8279 (OUTLIER) cc_final: 0.7977 (mt) REVERT: J 216 LEU cc_start: 0.8515 (tp) cc_final: 0.8164 (tt) REVERT: J 217 GLN cc_start: 0.7872 (tp40) cc_final: 0.7589 (tp40) REVERT: J 251 TRP cc_start: 0.7066 (t-100) cc_final: 0.6776 (t-100) REVERT: J 268 ARG cc_start: 0.7886 (ttt90) cc_final: 0.7266 (mmm-85) REVERT: J 271 THR cc_start: 0.8376 (m) cc_final: 0.8115 (p) REVERT: J 277 ILE cc_start: 0.8355 (tt) cc_final: 0.8021 (tp) REVERT: J 297 GLU cc_start: 0.7374 (tt0) cc_final: 0.7084 (tt0) REVERT: J 308 LEU cc_start: 0.8069 (mt) cc_final: 0.7644 (mt) REVERT: J 327 PHE cc_start: 0.6725 (t80) cc_final: 0.5965 (t80) REVERT: J 333 MET cc_start: 0.7375 (mtm) cc_final: 0.6926 (mtm) REVERT: J 334 ARG cc_start: 0.7814 (mtm180) cc_final: 0.7489 (mtm180) REVERT: J 339 PHE cc_start: 0.7637 (t80) cc_final: 0.7244 (t80) REVERT: J 342 ILE cc_start: 0.8132 (tt) cc_final: 0.7788 (tp) REVERT: J 343 MET cc_start: 0.7223 (tpp) cc_final: 0.6852 (mpp) REVERT: J 356 GLU cc_start: 0.6869 (OUTLIER) cc_final: 0.6267 (tm-30) REVERT: J 359 MET cc_start: 0.7281 (mtm) cc_final: 0.6911 (mtm) REVERT: J 368 GLN cc_start: 0.7444 (mm110) cc_final: 0.6917 (mm110) REVERT: J 384 THR cc_start: 0.8206 (m) cc_final: 0.7890 (p) REVERT: J 395 LEU cc_start: 0.7881 (mt) cc_final: 0.7494 (mt) REVERT: J 402 SER cc_start: 0.8097 (t) cc_final: 0.7811 (m) REVERT: J 403 ASN cc_start: 0.8329 (m-40) cc_final: 0.7742 (m110) REVERT: J 406 ARG cc_start: 0.7371 (ttp80) cc_final: 0.7081 (ttp80) REVERT: J 408 LEU cc_start: 0.7435 (OUTLIER) cc_final: 0.7117 (tt) REVERT: J 420 MET cc_start: 0.7380 (ttt) cc_final: 0.7148 (ttt) REVERT: J 424 ARG cc_start: 0.7820 (mmm160) cc_final: 0.7415 (mmm160) REVERT: J 432 LEU cc_start: 0.8240 (tp) cc_final: 0.7997 (tp) REVERT: J 447 TYR cc_start: 0.8430 (m-80) cc_final: 0.8219 (m-80) REVERT: J 457 GLN cc_start: 0.7848 (mm-40) cc_final: 0.7328 (tm-30) REVERT: J 458 GLN cc_start: 0.7840 (tt0) cc_final: 0.7581 (tt0) REVERT: J 489 LEU cc_start: 0.8424 (mt) cc_final: 0.8149 (mt) REVERT: J 491 LEU cc_start: 0.7753 (mt) cc_final: 0.7472 (pp) REVERT: G 5 GLN cc_start: 0.8431 (mt0) cc_final: 0.7810 (mt0) REVERT: G 9 GLN cc_start: 0.6903 (tm-30) cc_final: 0.6411 (tm-30) REVERT: G 17 LEU cc_start: 0.8579 (mp) cc_final: 0.8217 (tt) REVERT: G 24 ARG cc_start: 0.7629 (tpt170) cc_final: 0.7240 (tpt170) REVERT: G 28 PHE cc_start: 0.7385 (t80) cc_final: 0.7030 (t80) REVERT: G 29 GLU cc_start: 0.7819 (tp30) cc_final: 0.6671 (tp30) REVERT: G 30 LYS cc_start: 0.8728 (tttt) cc_final: 0.8242 (tttt) REVERT: G 32 ASN cc_start: 0.8195 (m-40) cc_final: 0.6842 (p0) REVERT: G 77 ASP cc_start: 0.8380 (t0) cc_final: 0.4366 (p0) REVERT: G 81 TRP cc_start: 0.7372 (m100) cc_final: 0.7133 (m100) REVERT: G 87 GLN cc_start: 0.8469 (tp40) cc_final: 0.8003 (tp40) REVERT: G 88 GLU cc_start: 0.8129 (pt0) cc_final: 0.7887 (pt0) REVERT: G 99 GLN cc_start: 0.7711 (tm-30) cc_final: 0.6762 (tm-30) REVERT: G 101 ASP cc_start: 0.7818 (t0) cc_final: 0.7156 (t0) REVERT: G 103 GLN cc_start: 0.8289 (mt0) cc_final: 0.7714 (mm-40) REVERT: G 125 TYR cc_start: 0.8886 (t80) cc_final: 0.8574 (t80) REVERT: G 130 LYS cc_start: 0.8728 (tttt) cc_final: 0.8029 (ttpp) REVERT: G 133 ILE cc_start: 0.8673 (OUTLIER) cc_final: 0.8287 (tt) REVERT: G 136 GLN cc_start: 0.8509 (tp40) cc_final: 0.8205 (tp-100) REVERT: G 142 GLN cc_start: 0.7797 (OUTLIER) cc_final: 0.7399 (mm-40) REVERT: G 168 GLU cc_start: 0.8389 (tt0) cc_final: 0.8104 (tt0) REVERT: G 169 LEU cc_start: 0.8578 (OUTLIER) cc_final: 0.8250 (mm) REVERT: G 181 GLN cc_start: 0.8405 (mm-40) cc_final: 0.7814 (tm-30) REVERT: G 215 GLU cc_start: 0.7637 (tm-30) cc_final: 0.6823 (tm-30) REVERT: G 217 GLU cc_start: 0.8040 (tm-30) cc_final: 0.7602 (mm-30) REVERT: G 221 LEU cc_start: 0.8742 (mm) cc_final: 0.8398 (mm) REVERT: G 225 GLN cc_start: 0.8381 (tm-30) cc_final: 0.8120 (tm-30) REVERT: G 230 GLN cc_start: 0.8545 (OUTLIER) cc_final: 0.7926 (pp30) REVERT: G 231 ASP cc_start: 0.8216 (m-30) cc_final: 0.7663 (m-30) REVERT: G 232 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.8894 (tt) REVERT: G 236 GLN cc_start: 0.8516 (mt0) cc_final: 0.8273 (mt0) REVERT: G 239 GLN cc_start: 0.8590 (tm-30) cc_final: 0.8175 (tm-30) REVERT: G 279 MET cc_start: 0.4101 (tpt) cc_final: 0.3418 (tpt) REVERT: G 299 ASN cc_start: 0.8298 (m110) cc_final: 0.7961 (m110) REVERT: G 303 LYS cc_start: 0.8631 (mtpp) cc_final: 0.8343 (mtpp) REVERT: G 304 GLN cc_start: 0.8240 (pt0) cc_final: 0.7984 (pt0) REVERT: G 314 GLU cc_start: 0.7820 (mm-30) cc_final: 0.7598 (mm-30) REVERT: G 315 GLN cc_start: 0.8677 (tp40) cc_final: 0.8259 (tp-100) REVERT: G 317 GLU cc_start: 0.8008 (tp30) cc_final: 0.7136 (tp30) REVERT: G 321 ARG cc_start: 0.8449 (mtt180) cc_final: 0.7948 (mtt180) REVERT: G 344 TYR cc_start: 0.8099 (m-80) cc_final: 0.7797 (m-80) REVERT: G 384 GLN cc_start: 0.8100 (tm-30) cc_final: 0.7377 (tm-30) REVERT: G 385 GLU cc_start: 0.7648 (mm-30) cc_final: 0.7360 (mm-30) REVERT: G 401 LYS cc_start: 0.8537 (tptm) cc_final: 0.8229 (tppp) REVERT: G 411 ASP cc_start: 0.5776 (t0) cc_final: 0.5430 (t0) REVERT: H 14 ASN cc_start: 0.8197 (t0) cc_final: 0.7745 (t0) REVERT: H 16 GLU cc_start: 0.8136 (mp0) cc_final: 0.7503 (mp0) REVERT: H 17 LEU cc_start: 0.8912 (mm) cc_final: 0.8558 (mm) REVERT: H 19 LYS cc_start: 0.8303 (OUTLIER) cc_final: 0.7867 (tttt) REVERT: H 24 ARG cc_start: 0.8379 (ttp80) cc_final: 0.8141 (ttp80) REVERT: H 29 GLU cc_start: 0.7916 (tp30) cc_final: 0.7268 (tp30) REVERT: H 30 LYS cc_start: 0.8742 (ttpt) cc_final: 0.8048 (ttpt) REVERT: H 84 LEU cc_start: 0.8740 (OUTLIER) cc_final: 0.8497 (tt) REVERT: H 89 LYS cc_start: 0.8697 (mmmt) cc_final: 0.8166 (mmmt) REVERT: H 94 GLN cc_start: 0.8063 (tp40) cc_final: 0.7856 (tp40) REVERT: H 129 GLN cc_start: 0.8478 (tt0) cc_final: 0.8131 (tt0) REVERT: H 131 GLU cc_start: 0.8054 (tp30) cc_final: 0.7728 (tp30) REVERT: H 135 ARG cc_start: 0.8150 (OUTLIER) cc_final: 0.7518 (mmm160) REVERT: H 136 GLN cc_start: 0.8364 (tp40) cc_final: 0.7948 (tp40) REVERT: H 138 ASP cc_start: 0.7982 (OUTLIER) cc_final: 0.7000 (t0) REVERT: H 142 GLN cc_start: 0.8079 (mm-40) cc_final: 0.7693 (mm-40) REVERT: H 162 ASP cc_start: 0.8212 (m-30) cc_final: 0.7773 (m-30) REVERT: H 179 VAL cc_start: 0.8954 (t) cc_final: 0.8670 (m) REVERT: H 180 GLU cc_start: 0.8449 (mm-30) cc_final: 0.7942 (tm-30) REVERT: H 181 GLN cc_start: 0.7986 (tm-30) cc_final: 0.7692 (tm-30) REVERT: H 184 GLN cc_start: 0.8443 (tt0) cc_final: 0.7606 (tp-100) REVERT: H 218 LYS cc_start: 0.8775 (mmtt) cc_final: 0.8480 (mmtt) REVERT: H 231 ASP cc_start: 0.7648 (t0) cc_final: 0.7313 (t70) REVERT: H 234 ARG cc_start: 0.7942 (mmm-85) cc_final: 0.7324 (mmm-85) REVERT: H 236 GLN cc_start: 0.7789 (pp30) cc_final: 0.7216 (pp30) REVERT: H 237 ILE cc_start: 0.8705 (mt) cc_final: 0.8084 (mt) REVERT: H 239 GLN cc_start: 0.8561 (pp30) cc_final: 0.8205 (pp30) REVERT: H 301 GLN cc_start: 0.8420 (OUTLIER) cc_final: 0.7997 (pm20) REVERT: H 303 LYS cc_start: 0.8398 (mttt) cc_final: 0.7871 (mttt) REVERT: H 314 GLU cc_start: 0.7539 (mm-30) cc_final: 0.7163 (mm-30) REVERT: H 317 GLU cc_start: 0.7678 (tp30) cc_final: 0.7257 (tp30) REVERT: H 331 PHE cc_start: 0.9043 (t80) cc_final: 0.8781 (t80) REVERT: H 340 SER cc_start: 0.8734 (m) cc_final: 0.8182 (p) REVERT: H 341 ILE cc_start: 0.8899 (OUTLIER) cc_final: 0.8627 (tp) REVERT: H 367 ARG cc_start: 0.7994 (tpp80) cc_final: 0.7692 (mtm-85) REVERT: H 374 ASP cc_start: 0.7884 (t0) cc_final: 0.7318 (t0) REVERT: H 381 ASN cc_start: 0.8289 (t0) cc_final: 0.8038 (m-40) REVERT: H 390 ARG cc_start: 0.8644 (mtt-85) cc_final: 0.8417 (ttm170) REVERT: H 392 ASN cc_start: 0.8389 (m-40) cc_final: 0.7905 (t0) REVERT: H 396 ASN cc_start: 0.8213 (m-40) cc_final: 0.7783 (m-40) REVERT: H 397 GLN cc_start: 0.8147 (tt0) cc_final: 0.7453 (tm-30) REVERT: I 4 MET cc_start: 0.7970 (mmm) cc_final: 0.7510 (tmm) REVERT: I 8 GLN cc_start: 0.8485 (mm-40) cc_final: 0.7656 (mm-40) REVERT: I 11 ARG cc_start: 0.7996 (ttp80) cc_final: 0.7002 (ttp80) REVERT: I 16 GLU cc_start: 0.7987 (mp0) cc_final: 0.7489 (mp0) REVERT: I 19 LYS cc_start: 0.8396 (OUTLIER) cc_final: 0.8186 (tttp) REVERT: I 24 ARG cc_start: 0.8096 (ttp-170) cc_final: 0.7673 (ttp-170) REVERT: I 29 GLU cc_start: 0.7862 (tp30) cc_final: 0.7125 (tp30) REVERT: I 30 LYS cc_start: 0.8934 (mttt) cc_final: 0.8704 (mttt) REVERT: I 31 ILE cc_start: 0.9077 (mt) cc_final: 0.8762 (mm) REVERT: I 35 ARG cc_start: 0.7589 (mtp-110) cc_final: 0.7356 (mtp-110) REVERT: I 76 PHE cc_start: 0.7724 (t80) cc_final: 0.6922 (t80) REVERT: I 89 LYS cc_start: 0.8495 (mmtp) cc_final: 0.8254 (mmtp) REVERT: I 99 GLN cc_start: 0.8348 (mt0) cc_final: 0.8054 (mt0) REVERT: I 124 SER cc_start: 0.8617 (t) cc_final: 0.8400 (p) REVERT: I 135 ARG cc_start: 0.8068 (tpp-160) cc_final: 0.7720 (tpp-160) REVERT: I 213 LEU cc_start: 0.8973 (mt) cc_final: 0.8714 (mt) REVERT: I 215 GLU cc_start: 0.8118 (tp30) cc_final: 0.7514 (tp30) REVERT: I 223 LEU cc_start: 0.8785 (OUTLIER) cc_final: 0.8479 (mm) REVERT: I 224 LEU cc_start: 0.8872 (tp) cc_final: 0.7902 (mm) REVERT: I 225 GLN cc_start: 0.7985 (tm-30) cc_final: 0.7328 (tm-30) REVERT: I 227 ARG cc_start: 0.7783 (mtm-85) cc_final: 0.7219 (mtm-85) REVERT: I 230 GLN cc_start: 0.8082 (tm-30) cc_final: 0.7842 (tm-30) REVERT: I 235 GLU cc_start: 0.7846 (tp30) cc_final: 0.7516 (tp30) REVERT: I 236 GLN cc_start: 0.8423 (mt0) cc_final: 0.8042 (mt0) REVERT: I 238 ARG cc_start: 0.8163 (mpt180) cc_final: 0.7768 (mpt180) REVERT: I 241 GLN cc_start: 0.8105 (mp10) cc_final: 0.7666 (mm110) REVERT: I 259 THR cc_start: 0.3822 (OUTLIER) cc_final: 0.3621 (m) REVERT: I 297 MET cc_start: 0.6590 (tmm) cc_final: 0.6286 (tmm) REVERT: I 301 GLN cc_start: 0.8461 (tt0) cc_final: 0.8092 (mt0) REVERT: I 392 ASN cc_start: 0.8198 (m-40) cc_final: 0.7500 (m-40) REVERT: I 404 LEU cc_start: 0.9148 (tp) cc_final: 0.8916 (tp) outliers start: 187 outliers final: 113 residues processed: 1340 average time/residue: 0.4905 time to fit residues: 993.4932 Evaluate side-chains 1371 residues out of total 3232 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 146 poor density : 1225 time to evaluate : 3.261 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 64 ILE Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 159 GLU Chi-restraints excluded: chain A residue 175 ASP Chi-restraints excluded: chain A residue 194 GLU Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 250 THR Chi-restraints excluded: chain A residue 251 ASN Chi-restraints excluded: chain A residue 263 ILE Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 288 LYS Chi-restraints excluded: chain A residue 290 VAL Chi-restraints excluded: chain A residue 303 LEU Chi-restraints excluded: chain A residue 306 GLN Chi-restraints excluded: chain A residue 314 LYS Chi-restraints excluded: chain A residue 347 THR Chi-restraints excluded: chain A residue 354 VAL Chi-restraints excluded: chain A residue 373 SER Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 117 GLN Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 272 VAL Chi-restraints excluded: chain B residue 278 ILE Chi-restraints excluded: chain B residue 289 VAL Chi-restraints excluded: chain B residue 294 MET Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 344 SER Chi-restraints excluded: chain B residue 367 SER Chi-restraints excluded: chain C residue 87 ASP Chi-restraints excluded: chain C residue 124 GLN Chi-restraints excluded: chain C residue 187 MET Chi-restraints excluded: chain C residue 231 VAL Chi-restraints excluded: chain C residue 286 THR Chi-restraints excluded: chain C residue 316 VAL Chi-restraints excluded: chain C residue 330 LEU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 344 SER Chi-restraints excluded: chain C residue 360 ARG Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 373 SER Chi-restraints excluded: chain D residue 50 GLU Chi-restraints excluded: chain D residue 84 LYS Chi-restraints excluded: chain D residue 106 THR Chi-restraints excluded: chain D residue 115 THR Chi-restraints excluded: chain D residue 134 ILE Chi-restraints excluded: chain D residue 167 VAL Chi-restraints excluded: chain D residue 176 VAL Chi-restraints excluded: chain D residue 237 ILE Chi-restraints excluded: chain D residue 286 THR Chi-restraints excluded: chain D residue 294 MET Chi-restraints excluded: chain D residue 316 VAL Chi-restraints excluded: chain D residue 319 LEU Chi-restraints excluded: chain D residue 337 ILE Chi-restraints excluded: chain D residue 379 LYS Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain E residue 196 GLN Chi-restraints excluded: chain E residue 214 GLU Chi-restraints excluded: chain E residue 227 SER Chi-restraints excluded: chain E residue 273 THR Chi-restraints excluded: chain E residue 275 THR Chi-restraints excluded: chain E residue 284 LYS Chi-restraints excluded: chain E residue 302 LEU Chi-restraints excluded: chain E residue 344 SER Chi-restraints excluded: chain E residue 371 GLU Chi-restraints excluded: chain E residue 373 SER Chi-restraints excluded: chain E residue 386 LYS Chi-restraints excluded: chain F residue 69 SER Chi-restraints excluded: chain F residue 110 SER Chi-restraints excluded: chain F residue 118 LEU Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 153 ASN Chi-restraints excluded: chain F residue 179 GLN Chi-restraints excluded: chain F residue 189 LEU Chi-restraints excluded: chain F residue 194 GLU Chi-restraints excluded: chain F residue 237 ILE Chi-restraints excluded: chain F residue 254 VAL Chi-restraints excluded: chain F residue 286 THR Chi-restraints excluded: chain F residue 288 LYS Chi-restraints excluded: chain F residue 332 GLN Chi-restraints excluded: chain F residue 337 ILE Chi-restraints excluded: chain F residue 347 THR Chi-restraints excluded: chain F residue 353 GLN Chi-restraints excluded: chain F residue 367 SER Chi-restraints excluded: chain F residue 380 LEU Chi-restraints excluded: chain F residue 386 LYS Chi-restraints excluded: chain J residue 39 THR Chi-restraints excluded: chain J residue 48 LEU Chi-restraints excluded: chain J residue 52 THR Chi-restraints excluded: chain J residue 104 MET Chi-restraints excluded: chain J residue 106 ILE Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 131 TYR Chi-restraints excluded: chain J residue 213 ILE Chi-restraints excluded: chain J residue 253 LEU Chi-restraints excluded: chain J residue 290 LEU Chi-restraints excluded: chain J residue 293 GLN Chi-restraints excluded: chain J residue 326 ARG Chi-restraints excluded: chain J residue 356 GLU Chi-restraints excluded: chain J residue 408 LEU Chi-restraints excluded: chain J residue 446 MET Chi-restraints excluded: chain J residue 448 SER Chi-restraints excluded: chain J residue 494 LEU Chi-restraints excluded: chain G residue 11 ARG Chi-restraints excluded: chain G residue 49 THR Chi-restraints excluded: chain G residue 85 THR Chi-restraints excluded: chain G residue 133 ILE Chi-restraints excluded: chain G residue 142 GLN Chi-restraints excluded: chain G residue 169 LEU Chi-restraints excluded: chain G residue 177 ASN Chi-restraints excluded: chain G residue 196 LEU Chi-restraints excluded: chain G residue 203 THR Chi-restraints excluded: chain G residue 230 GLN Chi-restraints excluded: chain G residue 232 LEU Chi-restraints excluded: chain G residue 244 HIS Chi-restraints excluded: chain G residue 245 LEU Chi-restraints excluded: chain G residue 272 THR Chi-restraints excluded: chain G residue 318 SER Chi-restraints excluded: chain H residue 12 LEU Chi-restraints excluded: chain H residue 19 LYS Chi-restraints excluded: chain H residue 68 SER Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 135 ARG Chi-restraints excluded: chain H residue 138 ASP Chi-restraints excluded: chain H residue 143 ARG Chi-restraints excluded: chain H residue 146 VAL Chi-restraints excluded: chain H residue 205 LYS Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 286 LEU Chi-restraints excluded: chain H residue 298 VAL Chi-restraints excluded: chain H residue 301 GLN Chi-restraints excluded: chain H residue 341 ILE Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain I residue 19 LYS Chi-restraints excluded: chain I residue 188 ASN Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 223 LEU Chi-restraints excluded: chain I residue 232 LEU Chi-restraints excluded: chain I residue 250 LEU Chi-restraints excluded: chain I residue 259 THR Chi-restraints excluded: chain I residue 272 THR Chi-restraints excluded: chain I residue 279 MET Chi-restraints excluded: chain I residue 374 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 382 random chunks: chunk 158 optimal weight: 0.7980 chunk 10 optimal weight: 0.9980 chunk 170 optimal weight: 0.9980 chunk 173 optimal weight: 3.9990 chunk 185 optimal weight: 2.9990 chunk 328 optimal weight: 0.9980 chunk 304 optimal weight: 7.9990 chunk 284 optimal weight: 2.9990 chunk 327 optimal weight: 0.4980 chunk 112 optimal weight: 2.9990 chunk 16 optimal weight: 1.9990 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 162 HIS D 306 GLN ** E 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 306 GLN E 332 GLN F 162 HIS F 251 ASN F 346 ASN J 449 GLN J 478 ASN ** G 142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 156 ASN G 426 ASN ** H 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 320 HIS Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3599 r_free = 0.3599 target = 0.113199 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3307 r_free = 0.3307 target = 0.095557 restraints weight = 58734.087| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3356 r_free = 0.3356 target = 0.098492 restraints weight = 25789.110| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3386 r_free = 0.3386 target = 0.100320 restraints weight = 13919.370| |-----------------------------------------------------------------------------| r_work (final): 0.3372 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7498 moved from start: 0.6210 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 30315 Z= 0.177 Angle : 0.635 11.956 41246 Z= 0.331 Chirality : 0.043 0.226 4889 Planarity : 0.005 0.065 5392 Dihedral : 4.135 21.551 4179 Min Nonbonded Distance : 2.092 Molprobity Statistics. All-atom Clashscore : 8.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.77 % Favored : 97.23 % Rotamer: Outliers : 4.92 % Allowed : 23.64 % Favored : 71.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.83 (0.14), residues: 3860 helix: 2.96 (0.11), residues: 2007 sheet: -0.16 (0.23), residues: 491 loop : -1.04 (0.16), residues: 1362 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP C 312 HIS 0.007 0.001 HIS J 429 PHE 0.029 0.002 PHE H 309 TYR 0.023 0.002 TYR D 143 ARG 0.009 0.001 ARG B 146 Details of bonding type rmsd hydrogen bonds : bond 0.06465 ( 1888) hydrogen bonds : angle 4.32718 ( 5523) covalent geometry : bond 0.00372 (30315) covalent geometry : angle 0.63476 (41246) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1408 residues out of total 3232 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 159 poor density : 1249 time to evaluate : 3.459 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: A 50 GLU cc_start: 0.6984 (mm-30) cc_final: 0.6782 (mm-30) REVERT: A 53 ASP cc_start: 0.7045 (t0) cc_final: 0.6791 (t0) REVERT: A 56 TYR cc_start: 0.7459 (m-80) cc_final: 0.6463 (m-80) REVERT: A 79 ASN cc_start: 0.7636 (t0) cc_final: 0.7285 (t0) REVERT: A 146 ARG cc_start: 0.7857 (ttm-80) cc_final: 0.7428 (mtm-85) REVERT: A 158 GLU cc_start: 0.7538 (mm-30) cc_final: 0.7150 (tm-30) REVERT: A 162 HIS cc_start: 0.8017 (m-70) cc_final: 0.7365 (m170) REVERT: A 164 ARG cc_start: 0.7379 (ttp80) cc_final: 0.7169 (ttp80) REVERT: A 171 GLN cc_start: 0.7990 (tp40) cc_final: 0.6967 (tp40) REVERT: A 173 GLN cc_start: 0.7859 (mm-40) cc_final: 0.7579 (mm110) REVERT: A 175 ASP cc_start: 0.6861 (OUTLIER) cc_final: 0.6126 (m-30) REVERT: A 178 ILE cc_start: 0.8571 (tt) cc_final: 0.8358 (tt) REVERT: A 225 TYR cc_start: 0.7933 (m-80) cc_final: 0.7427 (m-80) REVERT: A 237 ILE cc_start: 0.8049 (mm) cc_final: 0.7802 (pt) REVERT: A 247 VAL cc_start: 0.8786 (t) cc_final: 0.8506 (m) REVERT: A 259 LYS cc_start: 0.8164 (mtmm) cc_final: 0.7744 (mtmm) REVERT: A 284 LYS cc_start: 0.7571 (mtpp) cc_final: 0.7351 (mtpp) REVERT: A 306 GLN cc_start: 0.6840 (OUTLIER) cc_final: 0.6362 (tp-100) REVERT: A 317 GLN cc_start: 0.7610 (mm-40) cc_final: 0.7291 (mm-40) REVERT: A 324 GLU cc_start: 0.6258 (tp30) cc_final: 0.5998 (tp30) REVERT: A 347 THR cc_start: 0.7271 (OUTLIER) cc_final: 0.6840 (p) REVERT: A 371 GLU cc_start: 0.7446 (pm20) cc_final: 0.6995 (pm20) REVERT: A 379 LYS cc_start: 0.7938 (tttt) cc_final: 0.7714 (tttt) REVERT: B 50 GLU cc_start: 0.7689 (mm-30) cc_final: 0.7193 (mm-30) REVERT: B 93 ASP cc_start: 0.7909 (t0) cc_final: 0.7662 (t70) REVERT: B 98 ARG cc_start: 0.7238 (tpp80) cc_final: 0.7025 (ttm-80) REVERT: B 117 GLN cc_start: 0.7577 (OUTLIER) cc_final: 0.7133 (tt0) REVERT: B 123 LYS cc_start: 0.7488 (mttp) cc_final: 0.7011 (mttp) REVERT: B 130 GLU cc_start: 0.7239 (mm-30) cc_final: 0.6673 (tm-30) REVERT: B 134 ILE cc_start: 0.8427 (mt) cc_final: 0.8166 (mp) REVERT: B 138 LYS cc_start: 0.8611 (ttpp) cc_final: 0.8364 (ttpp) REVERT: B 161 GLN cc_start: 0.8021 (tp40) cc_final: 0.6791 (tm-30) REVERT: B 165 ASP cc_start: 0.6981 (m-30) cc_final: 0.5543 (m-30) REVERT: B 171 GLN cc_start: 0.8064 (tp-100) cc_final: 0.7745 (tp40) REVERT: B 184 ASN cc_start: 0.8004 (t0) cc_final: 0.7752 (t0) REVERT: B 259 LYS cc_start: 0.8067 (mtmt) cc_final: 0.7691 (mtmt) REVERT: B 284 LYS cc_start: 0.7858 (mtpt) cc_final: 0.7616 (mtpt) REVERT: B 293 ASP cc_start: 0.7132 (t0) cc_final: 0.6899 (t0) REVERT: B 294 MET cc_start: 0.7110 (OUTLIER) cc_final: 0.6728 (mtp) REVERT: B 303 LEU cc_start: 0.8080 (mt) cc_final: 0.7849 (mp) REVERT: B 328 LYS cc_start: 0.8219 (mmpt) cc_final: 0.7745 (mmpt) REVERT: B 330 LEU cc_start: 0.8232 (tt) cc_final: 0.7873 (tp) REVERT: B 332 GLN cc_start: 0.7605 (mm-40) cc_final: 0.7309 (mm-40) REVERT: B 386 LYS cc_start: 0.8121 (tttt) cc_final: 0.7726 (tttt) REVERT: C 53 ASP cc_start: 0.6767 (t0) cc_final: 0.6480 (t0) REVERT: C 54 ASP cc_start: 0.7353 (t0) cc_final: 0.7119 (t0) REVERT: C 121 ASN cc_start: 0.7311 (m-40) cc_final: 0.7043 (m-40) REVERT: C 133 LYS cc_start: 0.8286 (mtpt) cc_final: 0.7959 (mtpt) REVERT: C 146 ARG cc_start: 0.8335 (mmt-90) cc_final: 0.8008 (mmt-90) REVERT: C 161 GLN cc_start: 0.7719 (tp40) cc_final: 0.5823 (tp40) REVERT: C 164 ARG cc_start: 0.6730 (ttp80) cc_final: 0.6002 (ttp80) REVERT: C 179 GLN cc_start: 0.8078 (mm-40) cc_final: 0.7774 (mm-40) REVERT: C 200 GLN cc_start: 0.6945 (mt0) cc_final: 0.6499 (mt0) REVERT: C 231 VAL cc_start: 0.8275 (OUTLIER) cc_final: 0.8006 (p) REVERT: C 259 LYS cc_start: 0.7797 (mtmm) cc_final: 0.7535 (mttm) REVERT: C 274 ILE cc_start: 0.8520 (mt) cc_final: 0.8224 (mp) REVERT: C 296 THR cc_start: 0.7490 (p) cc_final: 0.6981 (t) REVERT: C 302 LEU cc_start: 0.8521 (tp) cc_final: 0.8231 (tp) REVERT: C 353 GLN cc_start: 0.5755 (tm-30) cc_final: 0.5495 (tm-30) REVERT: C 360 ARG cc_start: 0.7350 (OUTLIER) cc_final: 0.7071 (ptp-170) REVERT: C 379 LYS cc_start: 0.7786 (ttmt) cc_final: 0.7510 (ttmt) REVERT: D 50 GLU cc_start: 0.6677 (OUTLIER) cc_final: 0.6263 (tp30) REVERT: D 54 ASP cc_start: 0.6941 (t0) cc_final: 0.6224 (t0) REVERT: D 73 THR cc_start: 0.8592 (m) cc_final: 0.8292 (m) REVERT: D 110 SER cc_start: 0.8543 (t) cc_final: 0.8296 (m) REVERT: D 117 GLN cc_start: 0.7943 (tt0) cc_final: 0.7143 (tt0) REVERT: D 121 ASN cc_start: 0.7808 (m-40) cc_final: 0.7410 (m-40) REVERT: D 129 ILE cc_start: 0.8311 (mt) cc_final: 0.8039 (mm) REVERT: D 138 LYS cc_start: 0.8123 (tttt) cc_final: 0.7754 (tttt) REVERT: D 145 ARG cc_start: 0.8026 (mtt90) cc_final: 0.7534 (mtm180) REVERT: D 158 GLU cc_start: 0.7646 (tt0) cc_final: 0.7370 (tt0) REVERT: D 164 ARG cc_start: 0.7726 (OUTLIER) cc_final: 0.7404 (ttm-80) REVERT: D 187 MET cc_start: 0.7598 (mmm) cc_final: 0.7313 (mmm) REVERT: D 273 THR cc_start: 0.8484 (m) cc_final: 0.8037 (p) REVERT: D 314 LYS cc_start: 0.7257 (tptp) cc_final: 0.6889 (tptp) REVERT: D 319 LEU cc_start: 0.8741 (tp) cc_final: 0.8486 (tp) REVERT: D 327 GLN cc_start: 0.7915 (mm-40) cc_final: 0.7566 (mm110) REVERT: D 331 GLU cc_start: 0.7037 (mp0) cc_final: 0.6544 (mp0) REVERT: D 332 GLN cc_start: 0.7427 (tp40) cc_final: 0.7018 (tp40) REVERT: D 333 TYR cc_start: 0.7577 (m-80) cc_final: 0.7077 (m-80) REVERT: D 366 VAL cc_start: 0.8594 (t) cc_final: 0.8334 (p) REVERT: D 378 ASN cc_start: 0.7862 (m-40) cc_final: 0.6965 (m-40) REVERT: D 379 LYS cc_start: 0.8040 (OUTLIER) cc_final: 0.7751 (ttmt) REVERT: D 382 ASP cc_start: 0.7289 (m-30) cc_final: 0.6754 (m-30) REVERT: D 385 VAL cc_start: 0.8499 (t) cc_final: 0.8186 (p) REVERT: E 50 GLU cc_start: 0.6838 (mm-30) cc_final: 0.6636 (mm-30) REVERT: E 61 GLN cc_start: 0.7499 (mp10) cc_final: 0.7212 (mp10) REVERT: E 71 SER cc_start: 0.7694 (p) cc_final: 0.7401 (t) REVERT: E 85 GLU cc_start: 0.6897 (OUTLIER) cc_final: 0.6534 (tm-30) REVERT: E 142 ASP cc_start: 0.7367 (m-30) cc_final: 0.6990 (m-30) REVERT: E 153 ASN cc_start: 0.7700 (m-40) cc_final: 0.7120 (p0) REVERT: E 154 LEU cc_start: 0.7731 (pp) cc_final: 0.7456 (mp) REVERT: E 157 ARG cc_start: 0.7160 (mtp180) cc_final: 0.6787 (mtp-110) REVERT: E 161 GLN cc_start: 0.7689 (tt0) cc_final: 0.7348 (mm-40) REVERT: E 165 ASP cc_start: 0.7523 (m-30) cc_final: 0.7146 (m-30) REVERT: E 185 GLN cc_start: 0.7207 (tp40) cc_final: 0.6846 (tp40) REVERT: E 192 LYS cc_start: 0.7591 (mmmm) cc_final: 0.7109 (mmmm) REVERT: E 193 LEU cc_start: 0.7816 (tt) cc_final: 0.7568 (tp) REVERT: E 196 GLN cc_start: 0.7874 (OUTLIER) cc_final: 0.7120 (mp10) REVERT: E 204 THR cc_start: 0.8599 (p) cc_final: 0.8347 (t) REVERT: E 211 LEU cc_start: 0.8349 (mt) cc_final: 0.8097 (mt) REVERT: E 222 MET cc_start: 0.6341 (tpp) cc_final: 0.5950 (mpp) REVERT: E 228 ARG cc_start: 0.7131 (mtm-85) cc_final: 0.6819 (mtt180) REVERT: E 229 ARG cc_start: 0.7975 (ptm-80) cc_final: 0.7748 (ttp80) REVERT: E 251 ASN cc_start: 0.7195 (t0) cc_final: 0.6884 (t0) REVERT: E 294 MET cc_start: 0.6735 (mmm) cc_final: 0.6301 (tpp) REVERT: E 346 ASN cc_start: 0.7899 (m-40) cc_final: 0.7671 (m-40) REVERT: F 50 GLU cc_start: 0.7821 (mm-30) cc_final: 0.7540 (mm-30) REVERT: F 65 MET cc_start: 0.7510 (mmm) cc_final: 0.7300 (mmm) REVERT: F 87 ASP cc_start: 0.7177 (t0) cc_final: 0.6972 (t0) REVERT: F 124 GLN cc_start: 0.7503 (mt0) cc_final: 0.7236 (mt0) REVERT: F 126 GLN cc_start: 0.7111 (tp40) cc_final: 0.6661 (tp40) REVERT: F 133 LYS cc_start: 0.7965 (mttt) cc_final: 0.7697 (mttt) REVERT: F 138 LYS cc_start: 0.8424 (ttpt) cc_final: 0.8102 (tttp) REVERT: F 143 TYR cc_start: 0.7852 (t80) cc_final: 0.7534 (t80) REVERT: F 157 ARG cc_start: 0.7334 (mtm-85) cc_final: 0.7051 (mtm-85) REVERT: F 158 GLU cc_start: 0.7199 (tp30) cc_final: 0.6321 (tp30) REVERT: F 161 GLN cc_start: 0.7396 (tp40) cc_final: 0.6738 (tp40) REVERT: F 164 ARG cc_start: 0.7668 (ttm-80) cc_final: 0.7169 (ttm-80) REVERT: F 165 ASP cc_start: 0.7505 (m-30) cc_final: 0.7200 (m-30) REVERT: F 192 LYS cc_start: 0.8052 (mttp) cc_final: 0.7702 (mttp) REVERT: F 200 GLN cc_start: 0.7070 (mp10) cc_final: 0.6391 (mp10) REVERT: F 214 GLU cc_start: 0.7533 (tp30) cc_final: 0.6820 (mp0) REVERT: F 273 THR cc_start: 0.8148 (m) cc_final: 0.7928 (t) REVERT: F 276 THR cc_start: 0.8211 (t) cc_final: 0.8001 (p) REVERT: F 288 LYS cc_start: 0.8348 (OUTLIER) cc_final: 0.7881 (mtmt) REVERT: F 317 GLN cc_start: 0.7262 (mm-40) cc_final: 0.6929 (mp10) REVERT: F 332 GLN cc_start: 0.7531 (OUTLIER) cc_final: 0.7206 (mp10) REVERT: F 337 ILE cc_start: 0.8097 (OUTLIER) cc_final: 0.7861 (mp) REVERT: F 372 ILE cc_start: 0.8648 (mp) cc_final: 0.8383 (mm) REVERT: F 379 LYS cc_start: 0.7637 (tptm) cc_final: 0.7096 (tptm) REVERT: F 380 LEU cc_start: 0.8106 (OUTLIER) cc_final: 0.7887 (tp) REVERT: F 382 ASP cc_start: 0.7714 (t0) cc_final: 0.7478 (m-30) REVERT: F 383 ASP cc_start: 0.7112 (m-30) cc_final: 0.6709 (m-30) REVERT: J 21 LEU cc_start: 0.8154 (mt) cc_final: 0.7919 (mm) REVERT: J 40 ILE cc_start: 0.8312 (mt) cc_final: 0.7928 (pt) REVERT: J 66 ILE cc_start: 0.8677 (mm) cc_final: 0.8298 (mm) REVERT: J 87 ILE cc_start: 0.8668 (tt) cc_final: 0.8395 (pt) REVERT: J 109 ARG cc_start: 0.8345 (mtp85) cc_final: 0.7885 (ttt90) REVERT: J 110 VAL cc_start: 0.7583 (m) cc_final: 0.7098 (p) REVERT: J 114 ILE cc_start: 0.8263 (mm) cc_final: 0.7935 (mm) REVERT: J 120 ILE cc_start: 0.7953 (mt) cc_final: 0.7728 (mt) REVERT: J 122 LEU cc_start: 0.8260 (OUTLIER) cc_final: 0.7653 (mp) REVERT: J 126 LEU cc_start: 0.8208 (mt) cc_final: 0.7949 (mt) REVERT: J 131 TYR cc_start: 0.7370 (OUTLIER) cc_final: 0.6847 (t80) REVERT: J 145 MET cc_start: 0.6764 (tmm) cc_final: 0.6184 (tmm) REVERT: J 161 ILE cc_start: 0.8351 (mm) cc_final: 0.8014 (mp) REVERT: J 181 VAL cc_start: 0.8616 (t) cc_final: 0.8356 (p) REVERT: J 184 MET cc_start: 0.7688 (mtm) cc_final: 0.7402 (mtm) REVERT: J 213 ILE cc_start: 0.8266 (OUTLIER) cc_final: 0.7985 (mt) REVERT: J 216 LEU cc_start: 0.8474 (tp) cc_final: 0.8149 (tt) REVERT: J 217 GLN cc_start: 0.7884 (tp40) cc_final: 0.7573 (tp40) REVERT: J 251 TRP cc_start: 0.7086 (t-100) cc_final: 0.6850 (t-100) REVERT: J 252 GLU cc_start: 0.7197 (mm-30) cc_final: 0.6737 (mm-30) REVERT: J 268 ARG cc_start: 0.7825 (ttt90) cc_final: 0.7366 (mmm-85) REVERT: J 271 THR cc_start: 0.8351 (m) cc_final: 0.8081 (p) REVERT: J 277 ILE cc_start: 0.8349 (tt) cc_final: 0.8008 (tp) REVERT: J 297 GLU cc_start: 0.7358 (tt0) cc_final: 0.7084 (tt0) REVERT: J 308 LEU cc_start: 0.8086 (mt) cc_final: 0.7637 (mt) REVERT: J 327 PHE cc_start: 0.6777 (t80) cc_final: 0.5976 (t80) REVERT: J 333 MET cc_start: 0.7319 (mtm) cc_final: 0.6864 (mtm) REVERT: J 334 ARG cc_start: 0.7670 (mtm180) cc_final: 0.7412 (mtm180) REVERT: J 353 TYR cc_start: 0.6972 (m-80) cc_final: 0.6571 (m-80) REVERT: J 356 GLU cc_start: 0.6840 (OUTLIER) cc_final: 0.6333 (tm-30) REVERT: J 359 MET cc_start: 0.7239 (mtm) cc_final: 0.6888 (mtm) REVERT: J 361 PHE cc_start: 0.7324 (t80) cc_final: 0.7067 (t80) REVERT: J 368 GLN cc_start: 0.7376 (mm110) cc_final: 0.6873 (mm110) REVERT: J 384 THR cc_start: 0.8200 (m) cc_final: 0.7893 (p) REVERT: J 395 LEU cc_start: 0.7799 (mt) cc_final: 0.7388 (mt) REVERT: J 402 SER cc_start: 0.8080 (t) cc_final: 0.7830 (m) REVERT: J 403 ASN cc_start: 0.8262 (m-40) cc_final: 0.7810 (m110) REVERT: J 408 LEU cc_start: 0.7386 (OUTLIER) cc_final: 0.7104 (tt) REVERT: J 416 ILE cc_start: 0.8229 (mt) cc_final: 0.7946 (tp) REVERT: J 420 MET cc_start: 0.7386 (ttt) cc_final: 0.7180 (ttt) REVERT: J 424 ARG cc_start: 0.7833 (mmm160) cc_final: 0.7433 (mmm160) REVERT: J 432 LEU cc_start: 0.8234 (tp) cc_final: 0.7975 (tp) REVERT: J 447 TYR cc_start: 0.8444 (m-80) cc_final: 0.7972 (m-80) REVERT: J 457 GLN cc_start: 0.7881 (mm-40) cc_final: 0.7430 (mm-40) REVERT: J 458 GLN cc_start: 0.8163 (tt0) cc_final: 0.7895 (tt0) REVERT: J 471 GLN cc_start: 0.7748 (mm110) cc_final: 0.7316 (mm110) REVERT: J 488 PHE cc_start: 0.8174 (m-80) cc_final: 0.7492 (m-80) REVERT: J 489 LEU cc_start: 0.8406 (mt) cc_final: 0.8129 (mt) REVERT: J 491 LEU cc_start: 0.7625 (mt) cc_final: 0.7392 (pp) REVERT: G 3 LEU cc_start: 0.8741 (tt) cc_final: 0.8362 (tp) REVERT: G 5 GLN cc_start: 0.8404 (mt0) cc_final: 0.7773 (mt0) REVERT: G 9 GLN cc_start: 0.6970 (tm-30) cc_final: 0.6583 (tm-30) REVERT: G 17 LEU cc_start: 0.8564 (OUTLIER) cc_final: 0.8327 (tt) REVERT: G 24 ARG cc_start: 0.7570 (tpt170) cc_final: 0.7085 (tpt170) REVERT: G 28 PHE cc_start: 0.7299 (t80) cc_final: 0.6930 (t80) REVERT: G 29 GLU cc_start: 0.7730 (tp30) cc_final: 0.6564 (tp30) REVERT: G 30 LYS cc_start: 0.8658 (tttt) cc_final: 0.8247 (tttt) REVERT: G 32 ASN cc_start: 0.8192 (m-40) cc_final: 0.6828 (p0) REVERT: G 77 ASP cc_start: 0.8309 (t0) cc_final: 0.4197 (p0) REVERT: G 81 TRP cc_start: 0.7336 (m100) cc_final: 0.7093 (m100) REVERT: G 87 GLN cc_start: 0.8474 (tp40) cc_final: 0.7856 (tp40) REVERT: G 88 GLU cc_start: 0.8076 (pt0) cc_final: 0.7799 (pt0) REVERT: G 99 GLN cc_start: 0.7686 (tm-30) cc_final: 0.6915 (tm-30) REVERT: G 101 ASP cc_start: 0.7644 (t0) cc_final: 0.7145 (t0) REVERT: G 103 GLN cc_start: 0.8212 (mt0) cc_final: 0.7885 (mm-40) REVERT: G 125 TYR cc_start: 0.8887 (t80) cc_final: 0.8547 (t80) REVERT: G 130 LYS cc_start: 0.8713 (tttt) cc_final: 0.7956 (ttpp) REVERT: G 133 ILE cc_start: 0.8689 (OUTLIER) cc_final: 0.8292 (tt) REVERT: G 142 GLN cc_start: 0.7760 (OUTLIER) cc_final: 0.7439 (mm-40) REVERT: G 168 GLU cc_start: 0.8351 (tt0) cc_final: 0.8010 (tt0) REVERT: G 169 LEU cc_start: 0.8635 (OUTLIER) cc_final: 0.8314 (mm) REVERT: G 181 GLN cc_start: 0.8314 (mm-40) cc_final: 0.7804 (tm-30) REVERT: G 215 GLU cc_start: 0.7595 (tm-30) cc_final: 0.6796 (tm-30) REVERT: G 217 GLU cc_start: 0.8011 (tm-30) cc_final: 0.7561 (mm-30) REVERT: G 221 LEU cc_start: 0.8751 (mm) cc_final: 0.8446 (mm) REVERT: G 225 GLN cc_start: 0.8375 (tm-30) cc_final: 0.8125 (tm-30) REVERT: G 230 GLN cc_start: 0.8530 (OUTLIER) cc_final: 0.7931 (pp30) REVERT: G 231 ASP cc_start: 0.8186 (m-30) cc_final: 0.7651 (m-30) REVERT: G 232 LEU cc_start: 0.9207 (OUTLIER) cc_final: 0.8855 (tt) REVERT: G 236 GLN cc_start: 0.8475 (mt0) cc_final: 0.8240 (mt0) REVERT: G 239 GLN cc_start: 0.8460 (tm-30) cc_final: 0.8077 (tm-30) REVERT: G 279 MET cc_start: 0.3985 (tpt) cc_final: 0.3290 (tpt) REVERT: G 299 ASN cc_start: 0.8375 (m110) cc_final: 0.8018 (m110) REVERT: G 301 GLN cc_start: 0.8317 (mm-40) cc_final: 0.7957 (mp10) REVERT: G 303 LYS cc_start: 0.8612 (mtpp) cc_final: 0.8332 (mtpp) REVERT: G 314 GLU cc_start: 0.7931 (mm-30) cc_final: 0.7519 (mm-30) REVERT: G 315 GLN cc_start: 0.8642 (tp40) cc_final: 0.8228 (tp-100) REVERT: G 317 GLU cc_start: 0.7970 (tp30) cc_final: 0.7085 (tp30) REVERT: G 321 ARG cc_start: 0.8413 (mtt180) cc_final: 0.7858 (mtt180) REVERT: G 333 ASN cc_start: 0.8677 (m-40) cc_final: 0.8271 (m-40) REVERT: G 344 TYR cc_start: 0.8072 (m-80) cc_final: 0.7754 (m-80) REVERT: G 385 GLU cc_start: 0.7676 (mm-30) cc_final: 0.7181 (mm-30) REVERT: G 401 LYS cc_start: 0.8556 (tptm) cc_final: 0.8233 (tppp) REVERT: G 411 ASP cc_start: 0.6214 (t0) cc_final: 0.5812 (t0) REVERT: H 14 ASN cc_start: 0.8136 (t0) cc_final: 0.7765 (t0) REVERT: H 16 GLU cc_start: 0.8131 (mp0) cc_final: 0.7573 (mp0) REVERT: H 19 LYS cc_start: 0.8242 (OUTLIER) cc_final: 0.7661 (tttt) REVERT: H 29 GLU cc_start: 0.7953 (tp30) cc_final: 0.7236 (tp30) REVERT: H 30 LYS cc_start: 0.8759 (ttpt) cc_final: 0.8150 (ttpt) REVERT: H 89 LYS cc_start: 0.8601 (mmmt) cc_final: 0.8075 (mmmt) REVERT: H 129 GLN cc_start: 0.8409 (tt0) cc_final: 0.8049 (tt0) REVERT: H 131 GLU cc_start: 0.8032 (tp30) cc_final: 0.7711 (tp30) REVERT: H 135 ARG cc_start: 0.8109 (OUTLIER) cc_final: 0.7478 (mmm160) REVERT: H 136 GLN cc_start: 0.8363 (tp40) cc_final: 0.7945 (tp40) REVERT: H 138 ASP cc_start: 0.7930 (OUTLIER) cc_final: 0.6936 (t0) REVERT: H 142 GLN cc_start: 0.8053 (mm-40) cc_final: 0.7651 (mm-40) REVERT: H 162 ASP cc_start: 0.8188 (m-30) cc_final: 0.7769 (m-30) REVERT: H 169 LEU cc_start: 0.8716 (tt) cc_final: 0.8474 (tp) REVERT: H 180 GLU cc_start: 0.8454 (mm-30) cc_final: 0.7919 (tm-30) REVERT: H 181 GLN cc_start: 0.7945 (tm-30) cc_final: 0.7597 (tm-30) REVERT: H 184 GLN cc_start: 0.8440 (tt0) cc_final: 0.7577 (tp-100) REVERT: H 218 LYS cc_start: 0.8747 (mmtt) cc_final: 0.8465 (mmtt) REVERT: H 231 ASP cc_start: 0.7585 (t0) cc_final: 0.7267 (t70) REVERT: H 234 ARG cc_start: 0.7930 (mmm-85) cc_final: 0.7204 (mmm-85) REVERT: H 236 GLN cc_start: 0.7739 (pp30) cc_final: 0.7230 (pp30) REVERT: H 237 ILE cc_start: 0.8669 (mt) cc_final: 0.7969 (mt) REVERT: H 239 GLN cc_start: 0.8491 (pp30) cc_final: 0.8140 (pp30) REVERT: H 301 GLN cc_start: 0.8388 (OUTLIER) cc_final: 0.8052 (pm20) REVERT: H 303 LYS cc_start: 0.8355 (mttt) cc_final: 0.7821 (mttt) REVERT: H 314 GLU cc_start: 0.7478 (mm-30) cc_final: 0.7155 (mm-30) REVERT: H 317 GLU cc_start: 0.7640 (tp30) cc_final: 0.7196 (tp30) REVERT: H 331 PHE cc_start: 0.9028 (t80) cc_final: 0.8795 (t80) REVERT: H 340 SER cc_start: 0.8727 (m) cc_final: 0.8187 (p) REVERT: H 341 ILE cc_start: 0.8882 (OUTLIER) cc_final: 0.8609 (tp) REVERT: H 356 ASP cc_start: 0.8282 (t0) cc_final: 0.8081 (t0) REVERT: H 367 ARG cc_start: 0.7922 (tpp80) cc_final: 0.7679 (mtm-85) REVERT: H 374 ASP cc_start: 0.7779 (t0) cc_final: 0.7399 (t0) REVERT: H 381 ASN cc_start: 0.8265 (t0) cc_final: 0.8048 (m-40) REVERT: H 390 ARG cc_start: 0.8635 (mtt-85) cc_final: 0.8409 (ttm170) REVERT: H 392 ASN cc_start: 0.8389 (m-40) cc_final: 0.7882 (t0) REVERT: H 396 ASN cc_start: 0.8170 (m-40) cc_final: 0.7740 (m110) REVERT: H 397 GLN cc_start: 0.8132 (tt0) cc_final: 0.7441 (tm-30) REVERT: I 4 MET cc_start: 0.7890 (mmm) cc_final: 0.7454 (tmm) REVERT: I 8 GLN cc_start: 0.8474 (mm-40) cc_final: 0.7645 (mm-40) REVERT: I 11 ARG cc_start: 0.7968 (ttp80) cc_final: 0.7024 (ttp80) REVERT: I 16 GLU cc_start: 0.7976 (mp0) cc_final: 0.7453 (mp0) REVERT: I 24 ARG cc_start: 0.8046 (ttp-170) cc_final: 0.7739 (ttp-110) REVERT: I 29 GLU cc_start: 0.7745 (tp30) cc_final: 0.7070 (tp30) REVERT: I 31 ILE cc_start: 0.9040 (mt) cc_final: 0.8722 (mm) REVERT: I 76 PHE cc_start: 0.7683 (t80) cc_final: 0.6879 (t80) REVERT: I 89 LYS cc_start: 0.8469 (mmtp) cc_final: 0.8243 (mmtp) REVERT: I 99 GLN cc_start: 0.8326 (mt0) cc_final: 0.8066 (mt0) REVERT: I 124 SER cc_start: 0.8597 (t) cc_final: 0.8374 (p) REVERT: I 160 GLN cc_start: 0.8210 (mm-40) cc_final: 0.8006 (mm-40) REVERT: I 185 ILE cc_start: 0.9219 (mt) cc_final: 0.8982 (tt) REVERT: I 213 LEU cc_start: 0.8965 (mt) cc_final: 0.8725 (mt) REVERT: I 215 GLU cc_start: 0.8070 (tp30) cc_final: 0.7475 (tp30) REVERT: I 223 LEU cc_start: 0.8757 (OUTLIER) cc_final: 0.8432 (mm) REVERT: I 224 LEU cc_start: 0.8820 (tp) cc_final: 0.7972 (mm) REVERT: I 225 GLN cc_start: 0.7895 (tm-30) cc_final: 0.7212 (tm-30) REVERT: I 227 ARG cc_start: 0.7741 (mtm-85) cc_final: 0.7181 (mtm-85) REVERT: I 230 GLN cc_start: 0.8057 (tm-30) cc_final: 0.7812 (tm-30) REVERT: I 235 GLU cc_start: 0.7833 (tp30) cc_final: 0.7630 (tp30) REVERT: I 236 GLN cc_start: 0.8358 (mt0) cc_final: 0.8007 (mt0) REVERT: I 238 ARG cc_start: 0.8033 (mpt180) cc_final: 0.7629 (mpt180) REVERT: I 241 GLN cc_start: 0.8013 (mp10) cc_final: 0.7616 (mm-40) REVERT: I 259 THR cc_start: 0.3723 (OUTLIER) cc_final: 0.3519 (m) REVERT: I 297 MET cc_start: 0.6502 (tmm) cc_final: 0.6144 (tmm) REVERT: I 301 GLN cc_start: 0.8476 (tt0) cc_final: 0.8087 (mt0) REVERT: I 315 GLN cc_start: 0.8076 (mt0) cc_final: 0.7281 (mt0) REVERT: I 325 GLN cc_start: 0.8361 (pp30) cc_final: 0.7878 (pp30) REVERT: I 331 PHE cc_start: 0.8277 (t80) cc_final: 0.8031 (t80) REVERT: I 337 SER cc_start: 0.9036 (t) cc_final: 0.8835 (p) REVERT: I 392 ASN cc_start: 0.8198 (m-40) cc_final: 0.7011 (m-40) REVERT: I 396 ASN cc_start: 0.8295 (m-40) cc_final: 0.7765 (m110) outliers start: 159 outliers final: 101 residues processed: 1315 average time/residue: 0.4821 time to fit residues: 957.0864 Evaluate side-chains 1360 residues out of total 3232 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 135 poor density : 1225 time to evaluate : 3.070 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 159 GLU Chi-restraints excluded: chain A residue 175 ASP Chi-restraints excluded: chain A residue 194 GLU Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 250 THR Chi-restraints excluded: chain A residue 251 ASN Chi-restraints excluded: chain A residue 263 ILE Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 288 LYS Chi-restraints excluded: chain A residue 290 VAL Chi-restraints excluded: chain A residue 303 LEU Chi-restraints excluded: chain A residue 306 GLN Chi-restraints excluded: chain A residue 314 LYS Chi-restraints excluded: chain A residue 347 THR Chi-restraints excluded: chain A residue 354 VAL Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 117 GLN Chi-restraints excluded: chain B residue 142 ASP Chi-restraints excluded: chain B residue 147 VAL Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 278 ILE Chi-restraints excluded: chain B residue 289 VAL Chi-restraints excluded: chain B residue 294 MET Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 367 SER Chi-restraints excluded: chain C residue 87 ASP Chi-restraints excluded: chain C residue 124 GLN Chi-restraints excluded: chain C residue 231 VAL Chi-restraints excluded: chain C residue 292 LEU Chi-restraints excluded: chain C residue 316 VAL Chi-restraints excluded: chain C residue 330 LEU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 344 SER Chi-restraints excluded: chain C residue 360 ARG Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain D residue 50 GLU Chi-restraints excluded: chain D residue 84 LYS Chi-restraints excluded: chain D residue 106 THR Chi-restraints excluded: chain D residue 115 THR Chi-restraints excluded: chain D residue 133 LYS Chi-restraints excluded: chain D residue 164 ARG Chi-restraints excluded: chain D residue 167 VAL Chi-restraints excluded: chain D residue 169 SER Chi-restraints excluded: chain D residue 176 VAL Chi-restraints excluded: chain D residue 237 ILE Chi-restraints excluded: chain D residue 288 LYS Chi-restraints excluded: chain D residue 294 MET Chi-restraints excluded: chain D residue 316 VAL Chi-restraints excluded: chain D residue 379 LYS Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 85 GLU Chi-restraints excluded: chain E residue 196 GLN Chi-restraints excluded: chain E residue 214 GLU Chi-restraints excluded: chain E residue 273 THR Chi-restraints excluded: chain E residue 275 THR Chi-restraints excluded: chain E residue 284 LYS Chi-restraints excluded: chain E residue 302 LEU Chi-restraints excluded: chain E residue 344 SER Chi-restraints excluded: chain E residue 371 GLU Chi-restraints excluded: chain E residue 373 SER Chi-restraints excluded: chain E residue 386 LYS Chi-restraints excluded: chain F residue 118 LEU Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 153 ASN Chi-restraints excluded: chain F residue 162 HIS Chi-restraints excluded: chain F residue 174 LEU Chi-restraints excluded: chain F residue 179 GLN Chi-restraints excluded: chain F residue 189 LEU Chi-restraints excluded: chain F residue 194 GLU Chi-restraints excluded: chain F residue 237 ILE Chi-restraints excluded: chain F residue 254 VAL Chi-restraints excluded: chain F residue 286 THR Chi-restraints excluded: chain F residue 288 LYS Chi-restraints excluded: chain F residue 332 GLN Chi-restraints excluded: chain F residue 337 ILE Chi-restraints excluded: chain F residue 347 THR Chi-restraints excluded: chain F residue 353 GLN Chi-restraints excluded: chain F residue 367 SER Chi-restraints excluded: chain F residue 380 LEU Chi-restraints excluded: chain F residue 386 LYS Chi-restraints excluded: chain J residue 52 THR Chi-restraints excluded: chain J residue 84 TRP Chi-restraints excluded: chain J residue 104 MET Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 131 TYR Chi-restraints excluded: chain J residue 166 HIS Chi-restraints excluded: chain J residue 213 ILE Chi-restraints excluded: chain J residue 253 LEU Chi-restraints excluded: chain J residue 290 LEU Chi-restraints excluded: chain J residue 293 GLN Chi-restraints excluded: chain J residue 326 ARG Chi-restraints excluded: chain J residue 356 GLU Chi-restraints excluded: chain J residue 408 LEU Chi-restraints excluded: chain J residue 446 MET Chi-restraints excluded: chain J residue 448 SER Chi-restraints excluded: chain J residue 490 VAL Chi-restraints excluded: chain J residue 494 LEU Chi-restraints excluded: chain G residue 17 LEU Chi-restraints excluded: chain G residue 49 THR Chi-restraints excluded: chain G residue 85 THR Chi-restraints excluded: chain G residue 133 ILE Chi-restraints excluded: chain G residue 142 GLN Chi-restraints excluded: chain G residue 169 LEU Chi-restraints excluded: chain G residue 196 LEU Chi-restraints excluded: chain G residue 203 THR Chi-restraints excluded: chain G residue 230 GLN Chi-restraints excluded: chain G residue 232 LEU Chi-restraints excluded: chain G residue 244 HIS Chi-restraints excluded: chain G residue 245 LEU Chi-restraints excluded: chain G residue 272 THR Chi-restraints excluded: chain G residue 318 SER Chi-restraints excluded: chain H residue 12 LEU Chi-restraints excluded: chain H residue 17 LEU Chi-restraints excluded: chain H residue 19 LYS Chi-restraints excluded: chain H residue 35 ARG Chi-restraints excluded: chain H residue 135 ARG Chi-restraints excluded: chain H residue 138 ASP Chi-restraints excluded: chain H residue 146 VAL Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 286 LEU Chi-restraints excluded: chain H residue 298 VAL Chi-restraints excluded: chain H residue 301 GLN Chi-restraints excluded: chain H residue 341 ILE Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain I residue 146 VAL Chi-restraints excluded: chain I residue 188 ASN Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 223 LEU Chi-restraints excluded: chain I residue 250 LEU Chi-restraints excluded: chain I residue 259 THR Chi-restraints excluded: chain I residue 272 THR Chi-restraints excluded: chain I residue 279 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 382 random chunks: chunk 287 optimal weight: 3.9990 chunk 220 optimal weight: 3.9990 chunk 1 optimal weight: 0.9980 chunk 189 optimal weight: 0.9990 chunk 100 optimal weight: 0.9990 chunk 338 optimal weight: 6.9990 chunk 59 optimal weight: 0.5980 chunk 293 optimal weight: 2.9990 chunk 301 optimal weight: 0.0040 chunk 133 optimal weight: 1.9990 chunk 193 optimal weight: 0.8980 overall best weight: 0.6994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 162 HIS C 61 GLN ** E 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 99 GLN F 251 ASN F 306 GLN F 327 GLN F 346 ASN J 467 GLN J 478 ASN ** G 142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 156 ASN ** H 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 32 ASN I 127 GLN ** I 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 320 HIS Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3604 r_free = 0.3604 target = 0.113573 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3314 r_free = 0.3314 target = 0.095960 restraints weight = 59022.452| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3363 r_free = 0.3363 target = 0.098898 restraints weight = 25901.835| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3394 r_free = 0.3394 target = 0.100732 restraints weight = 13961.104| |-----------------------------------------------------------------------------| r_work (final): 0.3380 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7488 moved from start: 0.6376 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 30315 Z= 0.163 Angle : 0.633 11.905 41246 Z= 0.328 Chirality : 0.043 0.226 4889 Planarity : 0.005 0.063 5392 Dihedral : 4.067 20.766 4179 Min Nonbonded Distance : 2.307 Molprobity Statistics. All-atom Clashscore : 8.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.01 % Favored : 96.99 % Rotamer: Outliers : 4.98 % Allowed : 24.35 % Favored : 70.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.88 (0.14), residues: 3860 helix: 2.96 (0.11), residues: 2010 sheet: -0.04 (0.23), residues: 485 loop : -0.98 (0.16), residues: 1365 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.062 0.002 TRP E 312 HIS 0.018 0.001 HIS F 162 PHE 0.035 0.002 PHE H 309 TYR 0.026 0.002 TYR C 143 ARG 0.007 0.001 ARG A 350 Details of bonding type rmsd hydrogen bonds : bond 0.06257 ( 1888) hydrogen bonds : angle 4.27572 ( 5523) covalent geometry : bond 0.00343 (30315) covalent geometry : angle 0.63301 (41246) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1401 residues out of total 3232 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 161 poor density : 1240 time to evaluate : 3.066 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: A 50 GLU cc_start: 0.6984 (mm-30) cc_final: 0.6772 (mm-30) REVERT: A 53 ASP cc_start: 0.7007 (t0) cc_final: 0.6776 (t0) REVERT: A 56 TYR cc_start: 0.7444 (m-80) cc_final: 0.6752 (m-80) REVERT: A 79 ASN cc_start: 0.7639 (t0) cc_final: 0.7266 (t0) REVERT: A 146 ARG cc_start: 0.7849 (ttm-80) cc_final: 0.7525 (mtt90) REVERT: A 158 GLU cc_start: 0.7516 (mm-30) cc_final: 0.6140 (tm-30) REVERT: A 162 HIS cc_start: 0.7996 (m-70) cc_final: 0.6436 (m-70) REVERT: A 164 ARG cc_start: 0.7326 (ttp80) cc_final: 0.7091 (ttp80) REVERT: A 171 GLN cc_start: 0.7967 (tp40) cc_final: 0.6877 (tp40) REVERT: A 173 GLN cc_start: 0.7851 (mm-40) cc_final: 0.7583 (mm110) REVERT: A 175 ASP cc_start: 0.6854 (OUTLIER) cc_final: 0.6072 (m-30) REVERT: A 178 ILE cc_start: 0.8558 (tt) cc_final: 0.8328 (tt) REVERT: A 237 ILE cc_start: 0.8034 (mm) cc_final: 0.7806 (pt) REVERT: A 247 VAL cc_start: 0.8765 (t) cc_final: 0.8511 (m) REVERT: A 259 LYS cc_start: 0.8157 (mtmm) cc_final: 0.7755 (mtmm) REVERT: A 284 LYS cc_start: 0.7551 (mtpp) cc_final: 0.7329 (mtpp) REVERT: A 306 GLN cc_start: 0.6810 (OUTLIER) cc_final: 0.6298 (tp-100) REVERT: A 317 GLN cc_start: 0.7591 (mm-40) cc_final: 0.7289 (mm-40) REVERT: A 324 GLU cc_start: 0.6189 (tp30) cc_final: 0.5945 (tp30) REVERT: A 347 THR cc_start: 0.7239 (OUTLIER) cc_final: 0.6696 (p) REVERT: A 371 GLU cc_start: 0.7427 (pm20) cc_final: 0.7051 (pm20) REVERT: A 388 ASN cc_start: 0.8596 (m-40) cc_final: 0.8280 (m-40) REVERT: B 50 GLU cc_start: 0.7664 (mm-30) cc_final: 0.7176 (mm-30) REVERT: B 54 ASP cc_start: 0.7611 (t0) cc_final: 0.6830 (t0) REVERT: B 93 ASP cc_start: 0.7848 (t0) cc_final: 0.7583 (t70) REVERT: B 98 ARG cc_start: 0.7199 (tpp80) cc_final: 0.6944 (ttm-80) REVERT: B 117 GLN cc_start: 0.7502 (OUTLIER) cc_final: 0.7145 (tt0) REVERT: B 123 LYS cc_start: 0.7489 (mttp) cc_final: 0.7012 (mttp) REVERT: B 130 GLU cc_start: 0.7255 (mm-30) cc_final: 0.6691 (tm-30) REVERT: B 134 ILE cc_start: 0.8424 (mt) cc_final: 0.8170 (mp) REVERT: B 138 LYS cc_start: 0.8623 (ttpp) cc_final: 0.8379 (ttpp) REVERT: B 146 ARG cc_start: 0.7709 (tpp80) cc_final: 0.7443 (mpp80) REVERT: B 158 GLU cc_start: 0.6915 (tt0) cc_final: 0.6326 (tm-30) REVERT: B 161 GLN cc_start: 0.7837 (tp40) cc_final: 0.6875 (mm-40) REVERT: B 162 HIS cc_start: 0.7930 (m-70) cc_final: 0.7201 (m90) REVERT: B 165 ASP cc_start: 0.6929 (m-30) cc_final: 0.6538 (m-30) REVERT: B 171 GLN cc_start: 0.8048 (tp-100) cc_final: 0.7749 (tp40) REVERT: B 184 ASN cc_start: 0.8031 (t0) cc_final: 0.7752 (t0) REVERT: B 207 ARG cc_start: 0.7371 (mtt-85) cc_final: 0.7114 (mtt-85) REVERT: B 257 ASN cc_start: 0.7517 (m-40) cc_final: 0.6992 (t0) REVERT: B 259 LYS cc_start: 0.8067 (mtmt) cc_final: 0.7745 (mtmt) REVERT: B 284 LYS cc_start: 0.7844 (mtpt) cc_final: 0.7593 (mtpt) REVERT: B 293 ASP cc_start: 0.6999 (t0) cc_final: 0.6740 (t0) REVERT: B 303 LEU cc_start: 0.8038 (mt) cc_final: 0.7794 (mp) REVERT: B 328 LYS cc_start: 0.8217 (mmpt) cc_final: 0.7722 (mmpt) REVERT: B 330 LEU cc_start: 0.8186 (tt) cc_final: 0.7826 (tp) REVERT: B 332 GLN cc_start: 0.7608 (mm-40) cc_final: 0.7324 (mm-40) REVERT: B 386 LYS cc_start: 0.8056 (tttt) cc_final: 0.7682 (tttt) REVERT: C 53 ASP cc_start: 0.6737 (t0) cc_final: 0.6465 (t0) REVERT: C 54 ASP cc_start: 0.7314 (t0) cc_final: 0.7110 (t0) REVERT: C 117 GLN cc_start: 0.7347 (mt0) cc_final: 0.6748 (mt0) REVERT: C 121 ASN cc_start: 0.7305 (m-40) cc_final: 0.7046 (m-40) REVERT: C 133 LYS cc_start: 0.8301 (mtpt) cc_final: 0.7961 (mtpt) REVERT: C 146 ARG cc_start: 0.8283 (mmt-90) cc_final: 0.7911 (mmt-90) REVERT: C 179 GLN cc_start: 0.8070 (mm-40) cc_final: 0.7756 (mm-40) REVERT: C 200 GLN cc_start: 0.6958 (mt0) cc_final: 0.6486 (mt0) REVERT: C 231 VAL cc_start: 0.8279 (OUTLIER) cc_final: 0.7996 (p) REVERT: C 259 LYS cc_start: 0.7775 (mtmm) cc_final: 0.7531 (mttm) REVERT: C 274 ILE cc_start: 0.8523 (mt) cc_final: 0.8191 (mp) REVERT: C 296 THR cc_start: 0.7508 (p) cc_final: 0.7008 (t) REVERT: C 302 LEU cc_start: 0.8513 (tp) cc_final: 0.8226 (tp) REVERT: C 360 ARG cc_start: 0.7320 (OUTLIER) cc_final: 0.7046 (ptp-170) REVERT: C 379 LYS cc_start: 0.7840 (ttmt) cc_final: 0.7572 (ttmt) REVERT: D 50 GLU cc_start: 0.6644 (OUTLIER) cc_final: 0.6226 (tp30) REVERT: D 54 ASP cc_start: 0.6981 (t0) cc_final: 0.6383 (t0) REVERT: D 73 THR cc_start: 0.8594 (m) cc_final: 0.8295 (m) REVERT: D 92 LEU cc_start: 0.8028 (mt) cc_final: 0.7760 (mp) REVERT: D 110 SER cc_start: 0.8531 (t) cc_final: 0.8300 (m) REVERT: D 117 GLN cc_start: 0.7902 (tt0) cc_final: 0.7252 (tt0) REVERT: D 121 ASN cc_start: 0.7855 (m-40) cc_final: 0.7449 (m-40) REVERT: D 129 ILE cc_start: 0.8305 (mt) cc_final: 0.8089 (mm) REVERT: D 138 LYS cc_start: 0.8075 (tttt) cc_final: 0.7770 (tttt) REVERT: D 145 ARG cc_start: 0.7969 (mtt90) cc_final: 0.7467 (mtm180) REVERT: D 158 GLU cc_start: 0.7638 (tt0) cc_final: 0.7333 (tt0) REVERT: D 164 ARG cc_start: 0.7722 (mtp-110) cc_final: 0.7218 (ttm-80) REVERT: D 187 MET cc_start: 0.7562 (mmm) cc_final: 0.7147 (mmm) REVERT: D 251 ASN cc_start: 0.7509 (p0) cc_final: 0.7262 (p0) REVERT: D 259 LYS cc_start: 0.8231 (mttp) cc_final: 0.7972 (mttp) REVERT: D 273 THR cc_start: 0.8472 (m) cc_final: 0.8010 (p) REVERT: D 314 LYS cc_start: 0.7333 (tptp) cc_final: 0.6934 (tptp) REVERT: D 319 LEU cc_start: 0.8734 (OUTLIER) cc_final: 0.8468 (tp) REVERT: D 327 GLN cc_start: 0.7906 (mm-40) cc_final: 0.7646 (mm-40) REVERT: D 331 GLU cc_start: 0.7051 (mp0) cc_final: 0.6527 (mp0) REVERT: D 332 GLN cc_start: 0.7422 (tp40) cc_final: 0.7083 (tp40) REVERT: D 366 VAL cc_start: 0.8580 (t) cc_final: 0.8304 (p) REVERT: D 378 ASN cc_start: 0.7868 (m-40) cc_final: 0.6975 (m-40) REVERT: D 379 LYS cc_start: 0.8028 (OUTLIER) cc_final: 0.7771 (ttmt) REVERT: D 382 ASP cc_start: 0.7278 (m-30) cc_final: 0.6746 (m-30) REVERT: D 385 VAL cc_start: 0.8506 (t) cc_final: 0.8193 (p) REVERT: E 50 GLU cc_start: 0.6841 (mm-30) cc_final: 0.6632 (mm-30) REVERT: E 61 GLN cc_start: 0.7486 (mp10) cc_final: 0.7176 (mp10) REVERT: E 71 SER cc_start: 0.7663 (p) cc_final: 0.7364 (t) REVERT: E 85 GLU cc_start: 0.6882 (OUTLIER) cc_final: 0.6541 (tm-30) REVERT: E 142 ASP cc_start: 0.7355 (m-30) cc_final: 0.6922 (m-30) REVERT: E 153 ASN cc_start: 0.7717 (m-40) cc_final: 0.7196 (p0) REVERT: E 154 LEU cc_start: 0.7714 (pp) cc_final: 0.7429 (mp) REVERT: E 157 ARG cc_start: 0.7106 (mtp180) cc_final: 0.6730 (mtp-110) REVERT: E 160 LEU cc_start: 0.8266 (tp) cc_final: 0.7881 (mm) REVERT: E 185 GLN cc_start: 0.7228 (tp40) cc_final: 0.6925 (tp40) REVERT: E 192 LYS cc_start: 0.7585 (mmmm) cc_final: 0.7099 (mmmm) REVERT: E 193 LEU cc_start: 0.7797 (tt) cc_final: 0.7446 (tp) REVERT: E 196 GLN cc_start: 0.7853 (OUTLIER) cc_final: 0.6977 (mp10) REVERT: E 204 THR cc_start: 0.8585 (p) cc_final: 0.8328 (t) REVERT: E 211 LEU cc_start: 0.8324 (mt) cc_final: 0.8116 (mm) REVERT: E 229 ARG cc_start: 0.7985 (ptm-80) cc_final: 0.7770 (ttp80) REVERT: E 251 ASN cc_start: 0.7214 (t0) cc_final: 0.6892 (t0) REVERT: E 294 MET cc_start: 0.6730 (mmm) cc_final: 0.6300 (tpp) REVERT: E 312 TRP cc_start: 0.8046 (t60) cc_final: 0.7703 (t60) REVERT: E 346 ASN cc_start: 0.7881 (m-40) cc_final: 0.7657 (m-40) REVERT: F 50 GLU cc_start: 0.7803 (mm-30) cc_final: 0.7282 (mm-30) REVERT: F 87 ASP cc_start: 0.7169 (t0) cc_final: 0.6963 (t0) REVERT: F 124 GLN cc_start: 0.7472 (mt0) cc_final: 0.7260 (mt0) REVERT: F 126 GLN cc_start: 0.7106 (tp40) cc_final: 0.6652 (tp40) REVERT: F 133 LYS cc_start: 0.7932 (mttt) cc_final: 0.7719 (mttt) REVERT: F 138 LYS cc_start: 0.8450 (ttpt) cc_final: 0.8102 (tttp) REVERT: F 145 ARG cc_start: 0.7337 (OUTLIER) cc_final: 0.7050 (ttm-80) REVERT: F 157 ARG cc_start: 0.7297 (mtm-85) cc_final: 0.7029 (mtm-85) REVERT: F 158 GLU cc_start: 0.7184 (tp30) cc_final: 0.6252 (tp30) REVERT: F 164 ARG cc_start: 0.7634 (ttm-80) cc_final: 0.7259 (ttm110) REVERT: F 165 ASP cc_start: 0.7485 (m-30) cc_final: 0.7234 (m-30) REVERT: F 192 LYS cc_start: 0.8036 (mttp) cc_final: 0.7691 (mttp) REVERT: F 200 GLN cc_start: 0.7053 (mp10) cc_final: 0.6365 (mp10) REVERT: F 214 GLU cc_start: 0.7531 (tp30) cc_final: 0.6815 (mp0) REVERT: F 273 THR cc_start: 0.8135 (m) cc_final: 0.7930 (t) REVERT: F 277 ASP cc_start: 0.7691 (m-30) cc_final: 0.7476 (m-30) REVERT: F 288 LYS cc_start: 0.8353 (OUTLIER) cc_final: 0.7896 (mtmt) REVERT: F 317 GLN cc_start: 0.7236 (mm-40) cc_final: 0.6916 (mp10) REVERT: F 332 GLN cc_start: 0.7527 (OUTLIER) cc_final: 0.7291 (mp10) REVERT: F 337 ILE cc_start: 0.8106 (OUTLIER) cc_final: 0.7865 (mp) REVERT: F 371 GLU cc_start: 0.6307 (tp30) cc_final: 0.5764 (tp30) REVERT: F 372 ILE cc_start: 0.8636 (mp) cc_final: 0.7914 (mm) REVERT: F 379 LYS cc_start: 0.7683 (tptm) cc_final: 0.7127 (tptm) REVERT: F 382 ASP cc_start: 0.7705 (t0) cc_final: 0.7435 (m-30) REVERT: F 383 ASP cc_start: 0.7112 (m-30) cc_final: 0.6635 (m-30) REVERT: J 21 LEU cc_start: 0.8158 (mt) cc_final: 0.7946 (mm) REVERT: J 66 ILE cc_start: 0.8653 (mm) cc_final: 0.8275 (mm) REVERT: J 87 ILE cc_start: 0.8649 (tt) cc_final: 0.8400 (pt) REVERT: J 109 ARG cc_start: 0.8345 (mtp85) cc_final: 0.7778 (ttt90) REVERT: J 114 ILE cc_start: 0.8257 (mm) cc_final: 0.7907 (mm) REVERT: J 122 LEU cc_start: 0.8132 (OUTLIER) cc_final: 0.7510 (mp) REVERT: J 126 LEU cc_start: 0.8239 (mt) cc_final: 0.7973 (mt) REVERT: J 145 MET cc_start: 0.6751 (tmm) cc_final: 0.6153 (tmm) REVERT: J 161 ILE cc_start: 0.8362 (mm) cc_final: 0.8068 (mt) REVERT: J 181 VAL cc_start: 0.8602 (t) cc_final: 0.8335 (p) REVERT: J 184 MET cc_start: 0.7663 (mtm) cc_final: 0.7381 (mtm) REVERT: J 213 ILE cc_start: 0.8288 (OUTLIER) cc_final: 0.8046 (mt) REVERT: J 217 GLN cc_start: 0.7852 (tp40) cc_final: 0.7548 (tp40) REVERT: J 251 TRP cc_start: 0.7117 (t-100) cc_final: 0.6909 (t-100) REVERT: J 252 GLU cc_start: 0.7184 (mm-30) cc_final: 0.6704 (mm-30) REVERT: J 268 ARG cc_start: 0.7782 (ttt90) cc_final: 0.7310 (mmm-85) REVERT: J 271 THR cc_start: 0.8337 (m) cc_final: 0.8064 (p) REVERT: J 277 ILE cc_start: 0.8341 (tt) cc_final: 0.7993 (tp) REVERT: J 297 GLU cc_start: 0.7395 (tt0) cc_final: 0.7125 (tt0) REVERT: J 308 LEU cc_start: 0.8050 (mt) cc_final: 0.7601 (mt) REVERT: J 327 PHE cc_start: 0.6796 (t80) cc_final: 0.5860 (t80) REVERT: J 331 LEU cc_start: 0.8167 (mt) cc_final: 0.7580 (mt) REVERT: J 333 MET cc_start: 0.7313 (mtm) cc_final: 0.6897 (mtm) REVERT: J 334 ARG cc_start: 0.7644 (mtm180) cc_final: 0.7373 (mtm180) REVERT: J 353 TYR cc_start: 0.6945 (m-80) cc_final: 0.6590 (m-80) REVERT: J 356 GLU cc_start: 0.6848 (OUTLIER) cc_final: 0.6341 (tm-30) REVERT: J 359 MET cc_start: 0.7153 (mtm) cc_final: 0.6827 (mtm) REVERT: J 361 PHE cc_start: 0.7295 (t80) cc_final: 0.7013 (t80) REVERT: J 368 GLN cc_start: 0.7385 (mm110) cc_final: 0.6868 (mm110) REVERT: J 373 PHE cc_start: 0.7048 (m-80) cc_final: 0.6725 (m-80) REVERT: J 384 THR cc_start: 0.8242 (m) cc_final: 0.7927 (p) REVERT: J 395 LEU cc_start: 0.7807 (mt) cc_final: 0.7417 (mt) REVERT: J 403 ASN cc_start: 0.8241 (m-40) cc_final: 0.7822 (m110) REVERT: J 408 LEU cc_start: 0.7358 (OUTLIER) cc_final: 0.7066 (tt) REVERT: J 416 ILE cc_start: 0.8264 (mt) cc_final: 0.7966 (tp) REVERT: J 420 MET cc_start: 0.7370 (ttt) cc_final: 0.7169 (ttt) REVERT: J 424 ARG cc_start: 0.7785 (mmm160) cc_final: 0.7357 (mmm160) REVERT: J 432 LEU cc_start: 0.8243 (tp) cc_final: 0.7981 (tp) REVERT: J 447 TYR cc_start: 0.8440 (m-80) cc_final: 0.7989 (m-80) REVERT: J 457 GLN cc_start: 0.7855 (mm-40) cc_final: 0.7411 (mm-40) REVERT: J 458 GLN cc_start: 0.8047 (tt0) cc_final: 0.7813 (tt0) REVERT: J 466 GLN cc_start: 0.7650 (OUTLIER) cc_final: 0.7039 (mp10) REVERT: J 488 PHE cc_start: 0.8179 (m-80) cc_final: 0.7489 (m-80) REVERT: J 489 LEU cc_start: 0.8409 (mt) cc_final: 0.8127 (mt) REVERT: J 491 LEU cc_start: 0.7600 (mt) cc_final: 0.7365 (pp) REVERT: G 3 LEU cc_start: 0.8760 (tt) cc_final: 0.8379 (tp) REVERT: G 5 GLN cc_start: 0.8391 (mt0) cc_final: 0.7792 (mt0) REVERT: G 9 GLN cc_start: 0.7011 (tm-30) cc_final: 0.6643 (tm-30) REVERT: G 17 LEU cc_start: 0.8579 (OUTLIER) cc_final: 0.8322 (tp) REVERT: G 24 ARG cc_start: 0.7543 (tpt170) cc_final: 0.7067 (tpt170) REVERT: G 28 PHE cc_start: 0.7273 (t80) cc_final: 0.6841 (t80) REVERT: G 29 GLU cc_start: 0.7718 (tp30) cc_final: 0.6545 (tp30) REVERT: G 30 LYS cc_start: 0.8636 (tttt) cc_final: 0.8242 (tttt) REVERT: G 32 ASN cc_start: 0.8175 (m-40) cc_final: 0.6757 (p0) REVERT: G 77 ASP cc_start: 0.8309 (t0) cc_final: 0.4153 (p0) REVERT: G 81 TRP cc_start: 0.7292 (m100) cc_final: 0.7075 (m100) REVERT: G 87 GLN cc_start: 0.8467 (tp40) cc_final: 0.7810 (tp40) REVERT: G 88 GLU cc_start: 0.8034 (pt0) cc_final: 0.7811 (pt0) REVERT: G 99 GLN cc_start: 0.7669 (tm-30) cc_final: 0.7246 (tm-30) REVERT: G 101 ASP cc_start: 0.7645 (t0) cc_final: 0.7088 (t0) REVERT: G 125 TYR cc_start: 0.8895 (t80) cc_final: 0.8551 (t80) REVERT: G 130 LYS cc_start: 0.8711 (tttt) cc_final: 0.8121 (ttpp) REVERT: G 133 ILE cc_start: 0.8685 (OUTLIER) cc_final: 0.8418 (tp) REVERT: G 142 GLN cc_start: 0.7762 (OUTLIER) cc_final: 0.7445 (mm-40) REVERT: G 169 LEU cc_start: 0.8632 (OUTLIER) cc_final: 0.8318 (mm) REVERT: G 181 GLN cc_start: 0.8345 (OUTLIER) cc_final: 0.7786 (tm-30) REVERT: G 215 GLU cc_start: 0.7578 (tm-30) cc_final: 0.6774 (tm-30) REVERT: G 217 GLU cc_start: 0.8010 (tm-30) cc_final: 0.7533 (tm-30) REVERT: G 221 LEU cc_start: 0.8733 (mm) cc_final: 0.8473 (mm) REVERT: G 225 GLN cc_start: 0.8365 (tm-30) cc_final: 0.8116 (tm-30) REVERT: G 230 GLN cc_start: 0.8532 (OUTLIER) cc_final: 0.7908 (pp30) REVERT: G 231 ASP cc_start: 0.8180 (m-30) cc_final: 0.7654 (m-30) REVERT: G 232 LEU cc_start: 0.9180 (OUTLIER) cc_final: 0.8601 (tt) REVERT: G 236 GLN cc_start: 0.8461 (mt0) cc_final: 0.7869 (mm-40) REVERT: G 239 GLN cc_start: 0.8433 (tm-30) cc_final: 0.7960 (tm-30) REVERT: G 279 MET cc_start: 0.4269 (tpt) cc_final: 0.3562 (tpt) REVERT: G 299 ASN cc_start: 0.8288 (m110) cc_final: 0.7856 (m110) REVERT: G 303 LYS cc_start: 0.8666 (mtpp) cc_final: 0.8255 (mtpp) REVERT: G 314 GLU cc_start: 0.7948 (mm-30) cc_final: 0.7456 (mm-30) REVERT: G 315 GLN cc_start: 0.8626 (tp40) cc_final: 0.8211 (tp-100) REVERT: G 317 GLU cc_start: 0.7954 (tp30) cc_final: 0.7079 (tp30) REVERT: G 321 ARG cc_start: 0.8388 (mtt180) cc_final: 0.7845 (mtt180) REVERT: G 333 ASN cc_start: 0.8657 (m-40) cc_final: 0.8248 (m-40) REVERT: G 344 TYR cc_start: 0.8054 (m-80) cc_final: 0.7744 (m-80) REVERT: G 401 LYS cc_start: 0.8591 (tptm) cc_final: 0.8271 (tppp) REVERT: H 14 ASN cc_start: 0.8061 (t0) cc_final: 0.7697 (t0) REVERT: H 16 GLU cc_start: 0.8104 (mp0) cc_final: 0.7538 (mp0) REVERT: H 19 LYS cc_start: 0.8230 (OUTLIER) cc_final: 0.7745 (tttt) REVERT: H 29 GLU cc_start: 0.7961 (tp30) cc_final: 0.7266 (tp30) REVERT: H 30 LYS cc_start: 0.8758 (ttpt) cc_final: 0.8255 (ttpt) REVERT: H 87 GLN cc_start: 0.8042 (pt0) cc_final: 0.7784 (pt0) REVERT: H 89 LYS cc_start: 0.8608 (mmmt) cc_final: 0.8098 (mmmt) REVERT: H 94 GLN cc_start: 0.7879 (tt0) cc_final: 0.7615 (tt0) REVERT: H 129 GLN cc_start: 0.8371 (tt0) cc_final: 0.8017 (tt0) REVERT: H 131 GLU cc_start: 0.8026 (tp30) cc_final: 0.7734 (tp30) REVERT: H 135 ARG cc_start: 0.8105 (OUTLIER) cc_final: 0.7470 (mmm160) REVERT: H 136 GLN cc_start: 0.8363 (tp40) cc_final: 0.7918 (tp40) REVERT: H 138 ASP cc_start: 0.7971 (OUTLIER) cc_final: 0.6978 (t0) REVERT: H 142 GLN cc_start: 0.8036 (mm-40) cc_final: 0.7620 (mm-40) REVERT: H 162 ASP cc_start: 0.8208 (m-30) cc_final: 0.7810 (m-30) REVERT: H 180 GLU cc_start: 0.8437 (mm-30) cc_final: 0.7896 (tm-30) REVERT: H 181 GLN cc_start: 0.7930 (tm-30) cc_final: 0.7568 (tm-30) REVERT: H 184 GLN cc_start: 0.8423 (tt0) cc_final: 0.7587 (tp-100) REVERT: H 218 LYS cc_start: 0.8750 (mmtt) cc_final: 0.8459 (mmtt) REVERT: H 231 ASP cc_start: 0.7614 (t0) cc_final: 0.7275 (t70) REVERT: H 234 ARG cc_start: 0.7918 (mmm-85) cc_final: 0.7181 (mmm-85) REVERT: H 236 GLN cc_start: 0.7712 (pp30) cc_final: 0.7187 (pp30) REVERT: H 237 ILE cc_start: 0.8656 (mt) cc_final: 0.7853 (mt) REVERT: H 238 ARG cc_start: 0.8345 (mtt180) cc_final: 0.8110 (mtt180) REVERT: H 239 GLN cc_start: 0.8513 (pp30) cc_final: 0.8119 (pp30) REVERT: H 301 GLN cc_start: 0.8308 (mt0) cc_final: 0.7938 (pm20) REVERT: H 303 LYS cc_start: 0.8326 (mttt) cc_final: 0.7784 (mttt) REVERT: H 314 GLU cc_start: 0.7415 (mm-30) cc_final: 0.7068 (mm-30) REVERT: H 317 GLU cc_start: 0.7616 (tp30) cc_final: 0.7174 (tp30) REVERT: H 331 PHE cc_start: 0.9003 (t80) cc_final: 0.8788 (t80) REVERT: H 340 SER cc_start: 0.8743 (m) cc_final: 0.8163 (p) REVERT: H 341 ILE cc_start: 0.8895 (OUTLIER) cc_final: 0.8632 (tp) REVERT: H 356 ASP cc_start: 0.8294 (t0) cc_final: 0.8053 (t0) REVERT: H 367 ARG cc_start: 0.7907 (tpp80) cc_final: 0.7689 (mtm-85) REVERT: H 374 ASP cc_start: 0.7767 (t0) cc_final: 0.7396 (t0) REVERT: H 381 ASN cc_start: 0.8261 (t0) cc_final: 0.8043 (m-40) REVERT: H 390 ARG cc_start: 0.8642 (mtt-85) cc_final: 0.8406 (ttm170) REVERT: H 392 ASN cc_start: 0.8394 (m-40) cc_final: 0.7969 (t0) REVERT: H 396 ASN cc_start: 0.8157 (m-40) cc_final: 0.7733 (m110) REVERT: H 397 GLN cc_start: 0.8114 (tt0) cc_final: 0.7435 (tm-30) REVERT: I 4 MET cc_start: 0.7851 (mmm) cc_final: 0.7457 (tmm) REVERT: I 8 GLN cc_start: 0.8425 (mm-40) cc_final: 0.7605 (mm-40) REVERT: I 11 ARG cc_start: 0.7938 (ttp80) cc_final: 0.6966 (ttp80) REVERT: I 16 GLU cc_start: 0.7956 (mp0) cc_final: 0.7424 (mp0) REVERT: I 24 ARG cc_start: 0.8017 (ttp-170) cc_final: 0.7508 (ttp-110) REVERT: I 29 GLU cc_start: 0.7775 (tp30) cc_final: 0.6933 (tp30) REVERT: I 31 ILE cc_start: 0.9075 (mt) cc_final: 0.8699 (mm) REVERT: I 32 ASN cc_start: 0.8565 (m-40) cc_final: 0.7989 (m110) REVERT: I 35 ARG cc_start: 0.7617 (mtp-110) cc_final: 0.7398 (ttp-110) REVERT: I 42 LEU cc_start: 0.7916 (OUTLIER) cc_final: 0.7515 (tp) REVERT: I 76 PHE cc_start: 0.7641 (t80) cc_final: 0.6846 (t80) REVERT: I 99 GLN cc_start: 0.8307 (mt0) cc_final: 0.8046 (mt0) REVERT: I 124 SER cc_start: 0.8600 (t) cc_final: 0.8385 (p) REVERT: I 185 ILE cc_start: 0.9197 (mt) cc_final: 0.8967 (tt) REVERT: I 213 LEU cc_start: 0.8940 (mt) cc_final: 0.8732 (mt) REVERT: I 215 GLU cc_start: 0.8013 (tp30) cc_final: 0.7476 (tp30) REVERT: I 223 LEU cc_start: 0.8745 (OUTLIER) cc_final: 0.8393 (mm) REVERT: I 224 LEU cc_start: 0.8785 (tp) cc_final: 0.7906 (mm) REVERT: I 225 GLN cc_start: 0.7861 (tm-30) cc_final: 0.7175 (tm-30) REVERT: I 227 ARG cc_start: 0.7720 (mtm-85) cc_final: 0.7142 (mtm-85) REVERT: I 230 GLN cc_start: 0.8041 (tm-30) cc_final: 0.7793 (tm-30) REVERT: I 235 GLU cc_start: 0.7830 (tp30) cc_final: 0.7539 (tp30) REVERT: I 236 GLN cc_start: 0.8329 (mt0) cc_final: 0.7990 (mt0) REVERT: I 238 ARG cc_start: 0.8017 (mpt180) cc_final: 0.7627 (mpt180) REVERT: I 297 MET cc_start: 0.6458 (tmm) cc_final: 0.6049 (tmm) REVERT: I 301 GLN cc_start: 0.8445 (tt0) cc_final: 0.8093 (mt0) REVERT: I 315 GLN cc_start: 0.8051 (mt0) cc_final: 0.7237 (mt0) REVERT: I 325 GLN cc_start: 0.8356 (pp30) cc_final: 0.7940 (pp30) REVERT: I 331 PHE cc_start: 0.8252 (t80) cc_final: 0.7994 (t80) REVERT: I 392 ASN cc_start: 0.8124 (m-40) cc_final: 0.6932 (m-40) REVERT: I 396 ASN cc_start: 0.8269 (m-40) cc_final: 0.7745 (m-40) outliers start: 161 outliers final: 110 residues processed: 1304 average time/residue: 0.4952 time to fit residues: 972.3039 Evaluate side-chains 1359 residues out of total 3232 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 143 poor density : 1216 time to evaluate : 3.185 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 64 ILE Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 159 GLU Chi-restraints excluded: chain A residue 175 ASP Chi-restraints excluded: chain A residue 194 GLU Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 250 THR Chi-restraints excluded: chain A residue 251 ASN Chi-restraints excluded: chain A residue 263 ILE Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 288 LYS Chi-restraints excluded: chain A residue 290 VAL Chi-restraints excluded: chain A residue 303 LEU Chi-restraints excluded: chain A residue 306 GLN Chi-restraints excluded: chain A residue 314 LYS Chi-restraints excluded: chain A residue 347 THR Chi-restraints excluded: chain A residue 354 VAL Chi-restraints excluded: chain A residue 373 SER Chi-restraints excluded: chain B residue 117 GLN Chi-restraints excluded: chain B residue 142 ASP Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 272 VAL Chi-restraints excluded: chain B residue 278 ILE Chi-restraints excluded: chain B residue 319 LEU Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain C residue 87 ASP Chi-restraints excluded: chain C residue 124 GLN Chi-restraints excluded: chain C residue 231 VAL Chi-restraints excluded: chain C residue 286 THR Chi-restraints excluded: chain C residue 292 LEU Chi-restraints excluded: chain C residue 316 VAL Chi-restraints excluded: chain C residue 330 LEU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 344 SER Chi-restraints excluded: chain C residue 360 ARG Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 373 SER Chi-restraints excluded: chain D residue 50 GLU Chi-restraints excluded: chain D residue 84 LYS Chi-restraints excluded: chain D residue 106 THR Chi-restraints excluded: chain D residue 115 THR Chi-restraints excluded: chain D residue 167 VAL Chi-restraints excluded: chain D residue 169 SER Chi-restraints excluded: chain D residue 176 VAL Chi-restraints excluded: chain D residue 237 ILE Chi-restraints excluded: chain D residue 286 THR Chi-restraints excluded: chain D residue 288 LYS Chi-restraints excluded: chain D residue 294 MET Chi-restraints excluded: chain D residue 306 GLN Chi-restraints excluded: chain D residue 316 VAL Chi-restraints excluded: chain D residue 319 LEU Chi-restraints excluded: chain D residue 379 LYS Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 65 MET Chi-restraints excluded: chain E residue 85 GLU Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 196 GLN Chi-restraints excluded: chain E residue 214 GLU Chi-restraints excluded: chain E residue 273 THR Chi-restraints excluded: chain E residue 275 THR Chi-restraints excluded: chain E residue 284 LYS Chi-restraints excluded: chain E residue 302 LEU Chi-restraints excluded: chain E residue 309 THR Chi-restraints excluded: chain E residue 325 LEU Chi-restraints excluded: chain E residue 344 SER Chi-restraints excluded: chain E residue 371 GLU Chi-restraints excluded: chain E residue 386 LYS Chi-restraints excluded: chain F residue 69 SER Chi-restraints excluded: chain F residue 118 LEU Chi-restraints excluded: chain F residue 145 ARG Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 174 LEU Chi-restraints excluded: chain F residue 179 GLN Chi-restraints excluded: chain F residue 189 LEU Chi-restraints excluded: chain F residue 194 GLU Chi-restraints excluded: chain F residue 237 ILE Chi-restraints excluded: chain F residue 254 VAL Chi-restraints excluded: chain F residue 286 THR Chi-restraints excluded: chain F residue 288 LYS Chi-restraints excluded: chain F residue 332 GLN Chi-restraints excluded: chain F residue 337 ILE Chi-restraints excluded: chain F residue 347 THR Chi-restraints excluded: chain F residue 353 GLN Chi-restraints excluded: chain F residue 367 SER Chi-restraints excluded: chain F residue 386 LYS Chi-restraints excluded: chain J residue 52 THR Chi-restraints excluded: chain J residue 84 TRP Chi-restraints excluded: chain J residue 104 MET Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 166 HIS Chi-restraints excluded: chain J residue 213 ILE Chi-restraints excluded: chain J residue 253 LEU Chi-restraints excluded: chain J residue 275 LEU Chi-restraints excluded: chain J residue 290 LEU Chi-restraints excluded: chain J residue 293 GLN Chi-restraints excluded: chain J residue 326 ARG Chi-restraints excluded: chain J residue 335 ARG Chi-restraints excluded: chain J residue 356 GLU Chi-restraints excluded: chain J residue 408 LEU Chi-restraints excluded: chain J residue 466 GLN Chi-restraints excluded: chain J residue 490 VAL Chi-restraints excluded: chain J residue 494 LEU Chi-restraints excluded: chain G residue 11 ARG Chi-restraints excluded: chain G residue 17 LEU Chi-restraints excluded: chain G residue 49 THR Chi-restraints excluded: chain G residue 85 THR Chi-restraints excluded: chain G residue 133 ILE Chi-restraints excluded: chain G residue 142 GLN Chi-restraints excluded: chain G residue 169 LEU Chi-restraints excluded: chain G residue 181 GLN Chi-restraints excluded: chain G residue 196 LEU Chi-restraints excluded: chain G residue 203 THR Chi-restraints excluded: chain G residue 230 GLN Chi-restraints excluded: chain G residue 232 LEU Chi-restraints excluded: chain G residue 244 HIS Chi-restraints excluded: chain G residue 245 LEU Chi-restraints excluded: chain G residue 272 THR Chi-restraints excluded: chain G residue 318 SER Chi-restraints excluded: chain G residue 398 LEU Chi-restraints excluded: chain H residue 12 LEU Chi-restraints excluded: chain H residue 17 LEU Chi-restraints excluded: chain H residue 19 LYS Chi-restraints excluded: chain H residue 35 ARG Chi-restraints excluded: chain H residue 135 ARG Chi-restraints excluded: chain H residue 138 ASP Chi-restraints excluded: chain H residue 143 ARG Chi-restraints excluded: chain H residue 146 VAL Chi-restraints excluded: chain H residue 205 LYS Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 286 LEU Chi-restraints excluded: chain H residue 341 ILE Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain I residue 42 LEU Chi-restraints excluded: chain I residue 146 VAL Chi-restraints excluded: chain I residue 188 ASN Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 223 LEU Chi-restraints excluded: chain I residue 232 LEU Chi-restraints excluded: chain I residue 250 LEU Chi-restraints excluded: chain I residue 272 THR Chi-restraints excluded: chain I residue 328 ARG Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 382 random chunks: chunk 242 optimal weight: 0.0570 chunk 276 optimal weight: 3.9990 chunk 307 optimal weight: 0.9980 chunk 351 optimal weight: 3.9990 chunk 14 optimal weight: 0.9980 chunk 222 optimal weight: 0.3980 chunk 341 optimal weight: 2.9990 chunk 301 optimal weight: 0.5980 chunk 302 optimal weight: 6.9990 chunk 257 optimal weight: 4.9990 chunk 266 optimal weight: 0.7980 overall best weight: 0.5698 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 182 ASN ** A 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 151 ASN ** D 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 161 GLN ** E 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 61 GLN ** F 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 346 ASN ** J 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 130 ASN J 449 GLN J 457 GLN J 467 GLN J 478 ASN ** G 142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 156 ASN G 426 ASN ** H 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 2 ASN I 127 GLN ** I 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 320 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3615 r_free = 0.3615 target = 0.114291 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3321 r_free = 0.3321 target = 0.096439 restraints weight = 58982.203| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3370 r_free = 0.3370 target = 0.099400 restraints weight = 26120.433| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3400 r_free = 0.3400 target = 0.101265 restraints weight = 14176.511| |-----------------------------------------------------------------------------| r_work (final): 0.3386 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7478 moved from start: 0.6519 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 30315 Z= 0.151 Angle : 0.648 12.177 41246 Z= 0.332 Chirality : 0.042 0.235 4889 Planarity : 0.005 0.063 5392 Dihedral : 3.983 21.055 4179 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 8.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.01 % Favored : 96.99 % Rotamer: Outliers : 4.42 % Allowed : 25.46 % Favored : 70.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.94 (0.14), residues: 3860 helix: 3.01 (0.11), residues: 2009 sheet: 0.02 (0.23), residues: 491 loop : -0.98 (0.16), residues: 1360 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.002 TRP E 312 HIS 0.012 0.001 HIS I 320 PHE 0.032 0.001 PHE H 309 TYR 0.025 0.001 TYR D 143 ARG 0.008 0.001 ARG A 350 Details of bonding type rmsd hydrogen bonds : bond 0.05943 ( 1888) hydrogen bonds : angle 4.19366 ( 5523) covalent geometry : bond 0.00320 (30315) covalent geometry : angle 0.64769 (41246) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1371 residues out of total 3232 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 143 poor density : 1228 time to evaluate : 4.437 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: A 49 PHE cc_start: 0.7234 (m-80) cc_final: 0.6824 (m-80) REVERT: A 50 GLU cc_start: 0.6995 (mm-30) cc_final: 0.6744 (mm-30) REVERT: A 53 ASP cc_start: 0.6992 (t0) cc_final: 0.6727 (t0) REVERT: A 56 TYR cc_start: 0.7407 (m-80) cc_final: 0.6783 (m-80) REVERT: A 79 ASN cc_start: 0.7647 (t0) cc_final: 0.7364 (t0) REVERT: A 146 ARG cc_start: 0.7814 (ttm-80) cc_final: 0.7415 (mtm-85) REVERT: A 158 GLU cc_start: 0.7485 (mm-30) cc_final: 0.6879 (tm-30) REVERT: A 164 ARG cc_start: 0.7319 (ttp80) cc_final: 0.7073 (ttp80) REVERT: A 171 GLN cc_start: 0.7938 (tp40) cc_final: 0.6846 (tp40) REVERT: A 175 ASP cc_start: 0.6844 (OUTLIER) cc_final: 0.6068 (m-30) REVERT: A 178 ILE cc_start: 0.8549 (tt) cc_final: 0.8326 (tt) REVERT: A 237 ILE cc_start: 0.8044 (mm) cc_final: 0.7836 (pt) REVERT: A 259 LYS cc_start: 0.8139 (mtmm) cc_final: 0.7736 (mtmm) REVERT: A 284 LYS cc_start: 0.7533 (mtpp) cc_final: 0.7246 (mtpp) REVERT: A 285 TYR cc_start: 0.7950 (m-80) cc_final: 0.7619 (m-80) REVERT: A 306 GLN cc_start: 0.6778 (OUTLIER) cc_final: 0.6274 (tp-100) REVERT: A 317 GLN cc_start: 0.7558 (mm-40) cc_final: 0.7248 (mm-40) REVERT: A 324 GLU cc_start: 0.6166 (tp30) cc_final: 0.5944 (tp30) REVERT: A 347 THR cc_start: 0.7129 (OUTLIER) cc_final: 0.6741 (p) REVERT: A 371 GLU cc_start: 0.7420 (pm20) cc_final: 0.7010 (pm20) REVERT: B 50 GLU cc_start: 0.7568 (mm-30) cc_final: 0.7149 (mm-30) REVERT: B 54 ASP cc_start: 0.7602 (t0) cc_final: 0.6829 (t0) REVERT: B 93 ASP cc_start: 0.7826 (t0) cc_final: 0.7532 (t70) REVERT: B 117 GLN cc_start: 0.7491 (OUTLIER) cc_final: 0.7093 (tt0) REVERT: B 123 LYS cc_start: 0.7478 (mttp) cc_final: 0.6986 (mttp) REVERT: B 130 GLU cc_start: 0.7262 (mm-30) cc_final: 0.6694 (tm-30) REVERT: B 134 ILE cc_start: 0.8392 (mt) cc_final: 0.8160 (mp) REVERT: B 138 LYS cc_start: 0.8628 (ttpp) cc_final: 0.8403 (ttpp) REVERT: B 158 GLU cc_start: 0.6818 (tt0) cc_final: 0.6163 (tm-30) REVERT: B 161 GLN cc_start: 0.7828 (tp40) cc_final: 0.6905 (mm-40) REVERT: B 162 HIS cc_start: 0.7921 (m-70) cc_final: 0.6832 (m90) REVERT: B 165 ASP cc_start: 0.6848 (m-30) cc_final: 0.6485 (m-30) REVERT: B 171 GLN cc_start: 0.8023 (tp-100) cc_final: 0.7682 (tp40) REVERT: B 257 ASN cc_start: 0.7421 (m-40) cc_final: 0.6994 (t0) REVERT: B 259 LYS cc_start: 0.8070 (mtmt) cc_final: 0.7788 (mtmt) REVERT: B 284 LYS cc_start: 0.7834 (mtpt) cc_final: 0.7564 (mtpt) REVERT: B 294 MET cc_start: 0.7092 (OUTLIER) cc_final: 0.6698 (ptp) REVERT: B 303 LEU cc_start: 0.8035 (mt) cc_final: 0.7774 (mp) REVERT: B 328 LYS cc_start: 0.8224 (mmpt) cc_final: 0.7715 (mmpt) REVERT: B 330 LEU cc_start: 0.8165 (tt) cc_final: 0.7828 (tp) REVERT: B 332 GLN cc_start: 0.7553 (mm-40) cc_final: 0.7294 (mm-40) REVERT: B 386 LYS cc_start: 0.7979 (tttt) cc_final: 0.7605 (tttt) REVERT: C 53 ASP cc_start: 0.6722 (t0) cc_final: 0.6445 (t0) REVERT: C 54 ASP cc_start: 0.7275 (t0) cc_final: 0.7068 (t0) REVERT: C 117 GLN cc_start: 0.7333 (mt0) cc_final: 0.6750 (mt0) REVERT: C 121 ASN cc_start: 0.7304 (m-40) cc_final: 0.7061 (m-40) REVERT: C 133 LYS cc_start: 0.8263 (mtpt) cc_final: 0.7975 (mtpt) REVERT: C 143 TYR cc_start: 0.8217 (t80) cc_final: 0.7793 (t80) REVERT: C 145 ARG cc_start: 0.7697 (ttm170) cc_final: 0.7417 (ttm170) REVERT: C 146 ARG cc_start: 0.8258 (mmt-90) cc_final: 0.7837 (mmt-90) REVERT: C 158 GLU cc_start: 0.7149 (tt0) cc_final: 0.6833 (tt0) REVERT: C 200 GLN cc_start: 0.6939 (mt0) cc_final: 0.6463 (mt0) REVERT: C 231 VAL cc_start: 0.8268 (OUTLIER) cc_final: 0.7977 (p) REVERT: C 274 ILE cc_start: 0.8513 (mt) cc_final: 0.8234 (mp) REVERT: C 296 THR cc_start: 0.7482 (p) cc_final: 0.6807 (t) REVERT: C 302 LEU cc_start: 0.8501 (tp) cc_final: 0.8229 (tp) REVERT: C 317 GLN cc_start: 0.7836 (mm-40) cc_final: 0.7349 (mm110) REVERT: C 379 LYS cc_start: 0.7780 (ttmt) cc_final: 0.7524 (ttmt) REVERT: D 50 GLU cc_start: 0.6610 (OUTLIER) cc_final: 0.6174 (tp30) REVERT: D 54 ASP cc_start: 0.6898 (t0) cc_final: 0.6205 (t0) REVERT: D 73 THR cc_start: 0.8600 (m) cc_final: 0.8307 (m) REVERT: D 117 GLN cc_start: 0.7872 (tt0) cc_final: 0.7216 (tt0) REVERT: D 121 ASN cc_start: 0.7836 (m-40) cc_final: 0.7423 (m-40) REVERT: D 129 ILE cc_start: 0.8304 (mt) cc_final: 0.8054 (mm) REVERT: D 138 LYS cc_start: 0.8084 (tttt) cc_final: 0.7712 (tttt) REVERT: D 158 GLU cc_start: 0.7615 (tt0) cc_final: 0.7374 (tt0) REVERT: D 164 ARG cc_start: 0.7696 (mtp-110) cc_final: 0.7359 (ttm-80) REVERT: D 187 MET cc_start: 0.7524 (mmm) cc_final: 0.7143 (mmm) REVERT: D 251 ASN cc_start: 0.7523 (p0) cc_final: 0.7320 (p0) REVERT: D 255 ASP cc_start: 0.7240 (m-30) cc_final: 0.6934 (m-30) REVERT: D 273 THR cc_start: 0.8447 (m) cc_final: 0.8003 (p) REVERT: D 314 LYS cc_start: 0.7314 (tptp) cc_final: 0.6854 (tptp) REVERT: D 319 LEU cc_start: 0.8745 (OUTLIER) cc_final: 0.8498 (tp) REVERT: D 327 GLN cc_start: 0.7891 (mm-40) cc_final: 0.7602 (mm-40) REVERT: D 331 GLU cc_start: 0.7044 (mp0) cc_final: 0.6442 (mp0) REVERT: D 332 GLN cc_start: 0.7420 (tp40) cc_final: 0.7121 (tp40) REVERT: D 346 ASN cc_start: 0.7599 (t0) cc_final: 0.6713 (t0) REVERT: D 366 VAL cc_start: 0.8551 (t) cc_final: 0.8277 (p) REVERT: D 378 ASN cc_start: 0.7849 (m-40) cc_final: 0.6943 (m-40) REVERT: D 379 LYS cc_start: 0.8047 (OUTLIER) cc_final: 0.7787 (ttmt) REVERT: D 382 ASP cc_start: 0.7314 (m-30) cc_final: 0.6778 (m-30) REVERT: D 385 VAL cc_start: 0.8495 (t) cc_final: 0.8182 (p) REVERT: E 50 GLU cc_start: 0.6839 (mm-30) cc_final: 0.6610 (mm-30) REVERT: E 61 GLN cc_start: 0.7480 (mp10) cc_final: 0.7157 (mp10) REVERT: E 71 SER cc_start: 0.7620 (p) cc_final: 0.7306 (t) REVERT: E 85 GLU cc_start: 0.6893 (OUTLIER) cc_final: 0.6555 (tm-30) REVERT: E 142 ASP cc_start: 0.7364 (m-30) cc_final: 0.6909 (m-30) REVERT: E 153 ASN cc_start: 0.7741 (m-40) cc_final: 0.7286 (p0) REVERT: E 154 LEU cc_start: 0.7673 (pp) cc_final: 0.7380 (mp) REVERT: E 160 LEU cc_start: 0.8124 (tp) cc_final: 0.7921 (mm) REVERT: E 185 GLN cc_start: 0.7238 (tp40) cc_final: 0.6830 (tp40) REVERT: E 192 LYS cc_start: 0.7562 (mmmm) cc_final: 0.7065 (mmmm) REVERT: E 196 GLN cc_start: 0.7875 (OUTLIER) cc_final: 0.7054 (mp10) REVERT: E 204 THR cc_start: 0.8576 (p) cc_final: 0.8295 (t) REVERT: E 211 LEU cc_start: 0.8311 (mt) cc_final: 0.8099 (mm) REVERT: E 251 ASN cc_start: 0.7205 (t0) cc_final: 0.6879 (t0) REVERT: E 294 MET cc_start: 0.6718 (mmm) cc_final: 0.6281 (tpp) REVERT: E 346 ASN cc_start: 0.7831 (m-40) cc_final: 0.7613 (t0) REVERT: F 50 GLU cc_start: 0.7802 (mm-30) cc_final: 0.7286 (mm-30) REVERT: F 124 GLN cc_start: 0.7457 (mt0) cc_final: 0.7221 (mt0) REVERT: F 126 GLN cc_start: 0.7101 (tp40) cc_final: 0.6656 (tp40) REVERT: F 133 LYS cc_start: 0.7895 (mttt) cc_final: 0.7650 (mttt) REVERT: F 138 LYS cc_start: 0.8446 (ttpt) cc_final: 0.8072 (tttp) REVERT: F 145 ARG cc_start: 0.7319 (OUTLIER) cc_final: 0.7057 (ttm-80) REVERT: F 157 ARG cc_start: 0.7282 (mtm-85) cc_final: 0.7048 (mtm-85) REVERT: F 158 GLU cc_start: 0.7211 (tp30) cc_final: 0.6339 (tp30) REVERT: F 161 GLN cc_start: 0.7300 (tp40) cc_final: 0.6725 (tp40) REVERT: F 165 ASP cc_start: 0.7421 (m-30) cc_final: 0.7110 (m-30) REVERT: F 200 GLN cc_start: 0.7043 (OUTLIER) cc_final: 0.6357 (mp10) REVERT: F 214 GLU cc_start: 0.7523 (tp30) cc_final: 0.6804 (mp0) REVERT: F 222 MET cc_start: 0.7138 (ptp) cc_final: 0.6822 (ptp) REVERT: F 273 THR cc_start: 0.8095 (m) cc_final: 0.7848 (t) REVERT: F 277 ASP cc_start: 0.7619 (m-30) cc_final: 0.7388 (m-30) REVERT: F 288 LYS cc_start: 0.8341 (OUTLIER) cc_final: 0.7896 (mtmt) REVERT: F 317 GLN cc_start: 0.7194 (mm-40) cc_final: 0.6878 (mp10) REVERT: F 332 GLN cc_start: 0.7489 (OUTLIER) cc_final: 0.7237 (mp10) REVERT: F 337 ILE cc_start: 0.8105 (OUTLIER) cc_final: 0.7882 (mp) REVERT: F 371 GLU cc_start: 0.6299 (tp30) cc_final: 0.5777 (tp30) REVERT: F 372 ILE cc_start: 0.8652 (mp) cc_final: 0.7884 (mm) REVERT: F 379 LYS cc_start: 0.7678 (tptm) cc_final: 0.7061 (tptm) REVERT: F 382 ASP cc_start: 0.7690 (t0) cc_final: 0.7399 (m-30) REVERT: F 383 ASP cc_start: 0.7136 (m-30) cc_final: 0.6639 (m-30) REVERT: J 21 LEU cc_start: 0.8159 (mt) cc_final: 0.7950 (mm) REVERT: J 40 ILE cc_start: 0.8325 (mt) cc_final: 0.8081 (pt) REVERT: J 66 ILE cc_start: 0.8663 (mm) cc_final: 0.8303 (mm) REVERT: J 87 ILE cc_start: 0.8627 (tt) cc_final: 0.8394 (pt) REVERT: J 109 ARG cc_start: 0.8336 (mtp85) cc_final: 0.7761 (ttt90) REVERT: J 114 ILE cc_start: 0.8312 (mm) cc_final: 0.7949 (mm) REVERT: J 122 LEU cc_start: 0.8108 (OUTLIER) cc_final: 0.7491 (mp) REVERT: J 145 MET cc_start: 0.6740 (tmm) cc_final: 0.6160 (tmm) REVERT: J 161 ILE cc_start: 0.8353 (mm) cc_final: 0.8065 (mt) REVERT: J 181 VAL cc_start: 0.8595 (t) cc_final: 0.8293 (p) REVERT: J 184 MET cc_start: 0.7658 (mtm) cc_final: 0.7354 (mtm) REVERT: J 213 ILE cc_start: 0.8339 (OUTLIER) cc_final: 0.8060 (mt) REVERT: J 217 GLN cc_start: 0.7777 (tp40) cc_final: 0.7485 (tp40) REVERT: J 233 GLU cc_start: 0.7639 (mp0) cc_final: 0.7300 (mp0) REVERT: J 252 GLU cc_start: 0.7200 (mm-30) cc_final: 0.6743 (mm-30) REVERT: J 268 ARG cc_start: 0.7707 (ttt90) cc_final: 0.7087 (mmm-85) REVERT: J 271 THR cc_start: 0.8345 (m) cc_final: 0.8104 (p) REVERT: J 277 ILE cc_start: 0.8282 (tt) cc_final: 0.7954 (tp) REVERT: J 297 GLU cc_start: 0.7416 (tt0) cc_final: 0.7166 (tt0) REVERT: J 308 LEU cc_start: 0.8054 (mt) cc_final: 0.7575 (mt) REVERT: J 327 PHE cc_start: 0.6789 (t80) cc_final: 0.5824 (t80) REVERT: J 331 LEU cc_start: 0.8170 (mt) cc_final: 0.7326 (mt) REVERT: J 333 MET cc_start: 0.7268 (mtm) cc_final: 0.6839 (mtm) REVERT: J 334 ARG cc_start: 0.7561 (mtm180) cc_final: 0.7347 (mtm180) REVERT: J 350 TRP cc_start: 0.7234 (t60) cc_final: 0.7025 (t60) REVERT: J 353 TYR cc_start: 0.6915 (m-80) cc_final: 0.6620 (m-80) REVERT: J 356 GLU cc_start: 0.6857 (OUTLIER) cc_final: 0.6316 (tm-30) REVERT: J 359 MET cc_start: 0.7138 (mtm) cc_final: 0.6842 (mtm) REVERT: J 361 PHE cc_start: 0.7302 (t80) cc_final: 0.7012 (t80) REVERT: J 368 GLN cc_start: 0.7396 (mm110) cc_final: 0.6820 (mm110) REVERT: J 373 PHE cc_start: 0.7022 (m-80) cc_final: 0.6646 (m-80) REVERT: J 384 THR cc_start: 0.8210 (m) cc_final: 0.7906 (p) REVERT: J 395 LEU cc_start: 0.7821 (mt) cc_final: 0.7426 (mt) REVERT: J 403 ASN cc_start: 0.8220 (m-40) cc_final: 0.7824 (m110) REVERT: J 404 PHE cc_start: 0.8226 (t80) cc_final: 0.8014 (t80) REVERT: J 408 LEU cc_start: 0.7372 (OUTLIER) cc_final: 0.7090 (tt) REVERT: J 416 ILE cc_start: 0.8291 (mt) cc_final: 0.7993 (tp) REVERT: J 424 ARG cc_start: 0.7737 (mmm160) cc_final: 0.7280 (mmm160) REVERT: J 431 GLN cc_start: 0.7647 (mt0) cc_final: 0.7433 (tt0) REVERT: J 432 LEU cc_start: 0.8250 (tp) cc_final: 0.7967 (tp) REVERT: J 447 TYR cc_start: 0.8419 (m-80) cc_final: 0.8067 (m-80) REVERT: J 458 GLN cc_start: 0.7877 (tt0) cc_final: 0.7606 (tt0) REVERT: J 488 PHE cc_start: 0.8132 (m-80) cc_final: 0.7422 (m-10) REVERT: J 489 LEU cc_start: 0.8394 (mt) cc_final: 0.8098 (mt) REVERT: J 491 LEU cc_start: 0.7578 (mt) cc_final: 0.7308 (pp) REVERT: G 5 GLN cc_start: 0.8423 (mt0) cc_final: 0.7804 (mt0) REVERT: G 9 GLN cc_start: 0.7016 (tm-30) cc_final: 0.6594 (tm-30) REVERT: G 17 LEU cc_start: 0.8620 (OUTLIER) cc_final: 0.8277 (mp) REVERT: G 24 ARG cc_start: 0.7458 (tpt170) cc_final: 0.7070 (tpt170) REVERT: G 28 PHE cc_start: 0.7225 (t80) cc_final: 0.6819 (t80) REVERT: G 29 GLU cc_start: 0.7723 (tp30) cc_final: 0.6515 (tp30) REVERT: G 32 ASN cc_start: 0.8199 (m-40) cc_final: 0.6763 (p0) REVERT: G 77 ASP cc_start: 0.8177 (t0) cc_final: 0.3874 (p0) REVERT: G 81 TRP cc_start: 0.7290 (m100) cc_final: 0.7076 (m100) REVERT: G 87 GLN cc_start: 0.8468 (tp40) cc_final: 0.7833 (tp40) REVERT: G 88 GLU cc_start: 0.8099 (pt0) cc_final: 0.7849 (pt0) REVERT: G 94 GLN cc_start: 0.8349 (tp40) cc_final: 0.8025 (mm-40) REVERT: G 99 GLN cc_start: 0.7692 (tm-30) cc_final: 0.7088 (tm-30) REVERT: G 101 ASP cc_start: 0.7632 (t0) cc_final: 0.7020 (t0) REVERT: G 103 GLN cc_start: 0.8143 (mm-40) cc_final: 0.7916 (mm-40) REVERT: G 125 TYR cc_start: 0.8906 (t80) cc_final: 0.8550 (t80) REVERT: G 130 LYS cc_start: 0.8672 (tttt) cc_final: 0.8104 (ttpp) REVERT: G 133 ILE cc_start: 0.8684 (OUTLIER) cc_final: 0.8425 (tp) REVERT: G 142 GLN cc_start: 0.7744 (OUTLIER) cc_final: 0.7465 (mm-40) REVERT: G 158 ARG cc_start: 0.7626 (tpm170) cc_final: 0.7186 (tpm170) REVERT: G 168 GLU cc_start: 0.8317 (tt0) cc_final: 0.8099 (tt0) REVERT: G 169 LEU cc_start: 0.8709 (OUTLIER) cc_final: 0.8419 (mm) REVERT: G 181 GLN cc_start: 0.8324 (mm-40) cc_final: 0.7800 (tm-30) REVERT: G 215 GLU cc_start: 0.7570 (tm-30) cc_final: 0.6811 (tm-30) REVERT: G 217 GLU cc_start: 0.8018 (tm-30) cc_final: 0.7526 (tm-30) REVERT: G 221 LEU cc_start: 0.8719 (mm) cc_final: 0.8282 (mm) REVERT: G 225 GLN cc_start: 0.8371 (tm-30) cc_final: 0.8127 (tm-30) REVERT: G 230 GLN cc_start: 0.8543 (OUTLIER) cc_final: 0.7971 (pp30) REVERT: G 231 ASP cc_start: 0.8184 (m-30) cc_final: 0.7679 (m-30) REVERT: G 232 LEU cc_start: 0.9182 (OUTLIER) cc_final: 0.8638 (tt) REVERT: G 236 GLN cc_start: 0.8458 (mt0) cc_final: 0.7834 (mm-40) REVERT: G 239 GLN cc_start: 0.8241 (tm-30) cc_final: 0.7889 (tm-30) REVERT: G 279 MET cc_start: 0.4317 (tpt) cc_final: 0.3634 (tpt) REVERT: G 299 ASN cc_start: 0.8302 (m110) cc_final: 0.7944 (m110) REVERT: G 301 GLN cc_start: 0.8300 (mm-40) cc_final: 0.7965 (mp10) REVERT: G 303 LYS cc_start: 0.8654 (mtpp) cc_final: 0.8182 (mtpp) REVERT: G 314 GLU cc_start: 0.7867 (mm-30) cc_final: 0.7499 (mm-30) REVERT: G 315 GLN cc_start: 0.8637 (tp40) cc_final: 0.8200 (tp-100) REVERT: G 317 GLU cc_start: 0.7942 (tp30) cc_final: 0.7055 (tp30) REVERT: G 321 ARG cc_start: 0.8355 (mtt180) cc_final: 0.7902 (mtt180) REVERT: G 333 ASN cc_start: 0.8650 (m-40) cc_final: 0.8187 (m-40) REVERT: G 344 TYR cc_start: 0.8025 (m-80) cc_final: 0.7700 (m-80) REVERT: G 385 GLU cc_start: 0.7735 (mm-30) cc_final: 0.7222 (mm-30) REVERT: G 401 LYS cc_start: 0.8565 (tptm) cc_final: 0.8261 (tppp) REVERT: H 14 ASN cc_start: 0.8018 (t0) cc_final: 0.7560 (t0) REVERT: H 16 GLU cc_start: 0.8135 (mp0) cc_final: 0.7592 (mp0) REVERT: H 19 LYS cc_start: 0.8120 (tttt) cc_final: 0.7655 (tttt) REVERT: H 29 GLU cc_start: 0.7901 (tp30) cc_final: 0.6846 (tp30) REVERT: H 30 LYS cc_start: 0.8750 (ttpt) cc_final: 0.8459 (ttpt) REVERT: H 89 LYS cc_start: 0.8539 (mmmt) cc_final: 0.8051 (mmmt) REVERT: H 94 GLN cc_start: 0.7918 (tt0) cc_final: 0.7634 (tt0) REVERT: H 129 GLN cc_start: 0.8327 (tt0) cc_final: 0.7990 (tt0) REVERT: H 131 GLU cc_start: 0.8044 (tp30) cc_final: 0.7775 (tp30) REVERT: H 135 ARG cc_start: 0.8099 (OUTLIER) cc_final: 0.7483 (mmm160) REVERT: H 138 ASP cc_start: 0.7942 (OUTLIER) cc_final: 0.6900 (t0) REVERT: H 142 GLN cc_start: 0.8061 (mm-40) cc_final: 0.7604 (mm-40) REVERT: H 162 ASP cc_start: 0.8223 (m-30) cc_final: 0.7841 (m-30) REVERT: H 180 GLU cc_start: 0.8432 (mm-30) cc_final: 0.7893 (tm-30) REVERT: H 181 GLN cc_start: 0.7884 (tm-30) cc_final: 0.7507 (tm-30) REVERT: H 184 GLN cc_start: 0.8442 (tt0) cc_final: 0.7614 (tp-100) REVERT: H 214 LYS cc_start: 0.8742 (mtmm) cc_final: 0.8490 (mtmm) REVERT: H 218 LYS cc_start: 0.8762 (mmtt) cc_final: 0.8469 (mmtt) REVERT: H 231 ASP cc_start: 0.7604 (t0) cc_final: 0.7256 (t0) REVERT: H 234 ARG cc_start: 0.7866 (mmm-85) cc_final: 0.7262 (mmm-85) REVERT: H 236 GLN cc_start: 0.7703 (pp30) cc_final: 0.7191 (pp30) REVERT: H 237 ILE cc_start: 0.8632 (mt) cc_final: 0.7674 (mt) REVERT: H 238 ARG cc_start: 0.8394 (mtt180) cc_final: 0.8172 (mtt180) REVERT: H 239 GLN cc_start: 0.8455 (pp30) cc_final: 0.8148 (pp30) REVERT: H 303 LYS cc_start: 0.8288 (mttt) cc_final: 0.7449 (mttt) REVERT: H 306 GLN cc_start: 0.8166 (mp10) cc_final: 0.7836 (mt0) REVERT: H 314 GLU cc_start: 0.7406 (mm-30) cc_final: 0.7047 (mm-30) REVERT: H 317 GLU cc_start: 0.7604 (tp30) cc_final: 0.7106 (tp30) REVERT: H 340 SER cc_start: 0.8713 (m) cc_final: 0.8138 (p) REVERT: H 341 ILE cc_start: 0.8888 (OUTLIER) cc_final: 0.8629 (tp) REVERT: H 356 ASP cc_start: 0.8307 (t0) cc_final: 0.8021 (t0) REVERT: H 367 ARG cc_start: 0.7864 (tpp80) cc_final: 0.7620 (mtm-85) REVERT: H 374 ASP cc_start: 0.7682 (t0) cc_final: 0.7322 (t0) REVERT: H 381 ASN cc_start: 0.8240 (t0) cc_final: 0.8028 (m-40) REVERT: H 390 ARG cc_start: 0.8637 (mtt-85) cc_final: 0.8401 (ttm170) REVERT: H 392 ASN cc_start: 0.8359 (m-40) cc_final: 0.7933 (t0) REVERT: H 396 ASN cc_start: 0.8080 (m-40) cc_final: 0.7636 (m110) REVERT: H 397 GLN cc_start: 0.8117 (tt0) cc_final: 0.7446 (tm-30) REVERT: I 4 MET cc_start: 0.7843 (mmm) cc_final: 0.7451 (tmm) REVERT: I 16 GLU cc_start: 0.7948 (mp0) cc_final: 0.7407 (mp0) REVERT: I 24 ARG cc_start: 0.8006 (ttp-170) cc_final: 0.7431 (ttp-110) REVERT: I 29 GLU cc_start: 0.7793 (tp30) cc_final: 0.6901 (tp30) REVERT: I 31 ILE cc_start: 0.9094 (mt) cc_final: 0.8700 (mm) REVERT: I 32 ASN cc_start: 0.8605 (m-40) cc_final: 0.8084 (m110) REVERT: I 35 ARG cc_start: 0.7609 (mtp-110) cc_final: 0.7335 (ttp-110) REVERT: I 42 LEU cc_start: 0.7951 (mm) cc_final: 0.7477 (tp) REVERT: I 76 PHE cc_start: 0.7642 (t80) cc_final: 0.6831 (t80) REVERT: I 99 GLN cc_start: 0.8288 (mt0) cc_final: 0.8046 (mt0) REVERT: I 124 SER cc_start: 0.8606 (t) cc_final: 0.8401 (p) REVERT: I 185 ILE cc_start: 0.9183 (mt) cc_final: 0.8974 (tt) REVERT: I 215 GLU cc_start: 0.7961 (tp30) cc_final: 0.7442 (tp30) REVERT: I 224 LEU cc_start: 0.8743 (tp) cc_final: 0.7790 (mm) REVERT: I 225 GLN cc_start: 0.7826 (tm-30) cc_final: 0.7169 (tm-30) REVERT: I 227 ARG cc_start: 0.7729 (mtm-85) cc_final: 0.7057 (mtm-85) REVERT: I 230 GLN cc_start: 0.8054 (tm-30) cc_final: 0.7809 (tm-30) REVERT: I 235 GLU cc_start: 0.7830 (tp30) cc_final: 0.7516 (tp30) REVERT: I 236 GLN cc_start: 0.8359 (mt0) cc_final: 0.7975 (mt0) REVERT: I 238 ARG cc_start: 0.7983 (mpt180) cc_final: 0.7646 (mpt180) REVERT: I 241 GLN cc_start: 0.7965 (mp10) cc_final: 0.7549 (mm-40) REVERT: I 297 MET cc_start: 0.6416 (tmm) cc_final: 0.6017 (tmm) REVERT: I 301 GLN cc_start: 0.8415 (tt0) cc_final: 0.8106 (mt0) REVERT: I 315 GLN cc_start: 0.8005 (mt0) cc_final: 0.7189 (mt0) REVERT: I 325 GLN cc_start: 0.8351 (pp30) cc_final: 0.7933 (pp30) REVERT: I 331 PHE cc_start: 0.8227 (t80) cc_final: 0.8009 (t80) REVERT: I 392 ASN cc_start: 0.8109 (m-40) cc_final: 0.7766 (m-40) outliers start: 143 outliers final: 98 residues processed: 1284 average time/residue: 0.4931 time to fit residues: 954.4225 Evaluate side-chains 1335 residues out of total 3232 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 127 poor density : 1208 time to evaluate : 3.277 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 64 ILE Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 159 GLU Chi-restraints excluded: chain A residue 175 ASP Chi-restraints excluded: chain A residue 194 GLU Chi-restraints excluded: chain A residue 250 THR Chi-restraints excluded: chain A residue 251 ASN Chi-restraints excluded: chain A residue 263 ILE Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 288 LYS Chi-restraints excluded: chain A residue 290 VAL Chi-restraints excluded: chain A residue 303 LEU Chi-restraints excluded: chain A residue 306 GLN Chi-restraints excluded: chain A residue 314 LYS Chi-restraints excluded: chain A residue 342 LEU Chi-restraints excluded: chain A residue 347 THR Chi-restraints excluded: chain A residue 354 VAL Chi-restraints excluded: chain A residue 372 ILE Chi-restraints excluded: chain A residue 373 SER Chi-restraints excluded: chain B residue 117 GLN Chi-restraints excluded: chain B residue 142 ASP Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 272 VAL Chi-restraints excluded: chain B residue 278 ILE Chi-restraints excluded: chain B residue 294 MET Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain C residue 87 ASP Chi-restraints excluded: chain C residue 124 GLN Chi-restraints excluded: chain C residue 231 VAL Chi-restraints excluded: chain C residue 316 VAL Chi-restraints excluded: chain C residue 330 LEU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 373 SER Chi-restraints excluded: chain D residue 50 GLU Chi-restraints excluded: chain D residue 84 LYS Chi-restraints excluded: chain D residue 106 THR Chi-restraints excluded: chain D residue 115 THR Chi-restraints excluded: chain D residue 167 VAL Chi-restraints excluded: chain D residue 169 SER Chi-restraints excluded: chain D residue 176 VAL Chi-restraints excluded: chain D residue 237 ILE Chi-restraints excluded: chain D residue 286 THR Chi-restraints excluded: chain D residue 288 LYS Chi-restraints excluded: chain D residue 294 MET Chi-restraints excluded: chain D residue 316 VAL Chi-restraints excluded: chain D residue 319 LEU Chi-restraints excluded: chain D residue 379 LYS Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 65 MET Chi-restraints excluded: chain E residue 85 GLU Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 196 GLN Chi-restraints excluded: chain E residue 214 GLU Chi-restraints excluded: chain E residue 275 THR Chi-restraints excluded: chain E residue 284 LYS Chi-restraints excluded: chain E residue 302 LEU Chi-restraints excluded: chain E residue 309 THR Chi-restraints excluded: chain E residue 325 LEU Chi-restraints excluded: chain E residue 344 SER Chi-restraints excluded: chain E residue 371 GLU Chi-restraints excluded: chain E residue 373 SER Chi-restraints excluded: chain E residue 386 LYS Chi-restraints excluded: chain F residue 69 SER Chi-restraints excluded: chain F residue 118 LEU Chi-restraints excluded: chain F residue 145 ARG Chi-restraints excluded: chain F residue 174 LEU Chi-restraints excluded: chain F residue 194 GLU Chi-restraints excluded: chain F residue 200 GLN Chi-restraints excluded: chain F residue 237 ILE Chi-restraints excluded: chain F residue 288 LYS Chi-restraints excluded: chain F residue 332 GLN Chi-restraints excluded: chain F residue 337 ILE Chi-restraints excluded: chain F residue 347 THR Chi-restraints excluded: chain F residue 353 GLN Chi-restraints excluded: chain F residue 367 SER Chi-restraints excluded: chain F residue 386 LYS Chi-restraints excluded: chain J residue 37 ILE Chi-restraints excluded: chain J residue 52 THR Chi-restraints excluded: chain J residue 84 TRP Chi-restraints excluded: chain J residue 104 MET Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 166 HIS Chi-restraints excluded: chain J residue 213 ILE Chi-restraints excluded: chain J residue 253 LEU Chi-restraints excluded: chain J residue 290 LEU Chi-restraints excluded: chain J residue 293 GLN Chi-restraints excluded: chain J residue 326 ARG Chi-restraints excluded: chain J residue 335 ARG Chi-restraints excluded: chain J residue 356 GLU Chi-restraints excluded: chain J residue 408 LEU Chi-restraints excluded: chain J residue 490 VAL Chi-restraints excluded: chain J residue 494 LEU Chi-restraints excluded: chain G residue 11 ARG Chi-restraints excluded: chain G residue 17 LEU Chi-restraints excluded: chain G residue 85 THR Chi-restraints excluded: chain G residue 133 ILE Chi-restraints excluded: chain G residue 142 GLN Chi-restraints excluded: chain G residue 169 LEU Chi-restraints excluded: chain G residue 203 THR Chi-restraints excluded: chain G residue 230 GLN Chi-restraints excluded: chain G residue 232 LEU Chi-restraints excluded: chain G residue 244 HIS Chi-restraints excluded: chain G residue 245 LEU Chi-restraints excluded: chain G residue 272 THR Chi-restraints excluded: chain G residue 318 SER Chi-restraints excluded: chain G residue 398 LEU Chi-restraints excluded: chain H residue 12 LEU Chi-restraints excluded: chain H residue 17 LEU Chi-restraints excluded: chain H residue 35 ARG Chi-restraints excluded: chain H residue 135 ARG Chi-restraints excluded: chain H residue 138 ASP Chi-restraints excluded: chain H residue 143 ARG Chi-restraints excluded: chain H residue 205 LYS Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 286 LEU Chi-restraints excluded: chain H residue 341 ILE Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain I residue 146 VAL Chi-restraints excluded: chain I residue 188 ASN Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 232 LEU Chi-restraints excluded: chain I residue 250 LEU Chi-restraints excluded: chain I residue 272 THR Chi-restraints excluded: chain I residue 328 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 382 random chunks: chunk 222 optimal weight: 1.9990 chunk 294 optimal weight: 6.9990 chunk 162 optimal weight: 0.7980 chunk 0 optimal weight: 3.9990 chunk 327 optimal weight: 0.5980 chunk 213 optimal weight: 3.9990 chunk 17 optimal weight: 2.9990 chunk 370 optimal weight: 3.9990 chunk 348 optimal weight: 3.9990 chunk 283 optimal weight: 30.0000 chunk 310 optimal weight: 4.9990 overall best weight: 2.0786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 182 ASN ** A 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 116 HIS D 162 HIS D 257 ASN ** D 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 161 GLN E 236 GLN ** F 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 346 ASN ** J 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 428 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 449 GLN J 457 GLN J 467 GLN J 470 ASN J 478 ASN G 108 ASN ** G 142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 156 ASN G 426 ASN ** H 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 129 GLN ** H 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 2 ASN ** I 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 320 HIS Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3551 r_free = 0.3551 target = 0.110503 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3257 r_free = 0.3257 target = 0.092794 restraints weight = 59221.149| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3307 r_free = 0.3307 target = 0.095740 restraints weight = 25896.499| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3338 r_free = 0.3338 target = 0.097600 restraints weight = 13924.544| |-----------------------------------------------------------------------------| r_work (final): 0.3311 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7557 moved from start: 0.6802 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.077 30315 Z= 0.356 Angle : 0.782 11.712 41246 Z= 0.423 Chirality : 0.050 0.257 4889 Planarity : 0.006 0.069 5392 Dihedral : 4.773 22.952 4179 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 11.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.94 % Favored : 96.06 % Rotamer: Outliers : 4.46 % Allowed : 26.02 % Favored : 69.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.14 (0.13), residues: 3860 helix: 2.30 (0.11), residues: 1984 sheet: -0.20 (0.24), residues: 473 loop : -1.23 (0.16), residues: 1403 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.094 0.004 TRP E 312 HIS 0.011 0.002 HIS I 320 PHE 0.033 0.002 PHE H 309 TYR 0.035 0.002 TYR C 143 ARG 0.021 0.001 ARG E 164 Details of bonding type rmsd hydrogen bonds : bond 0.07417 ( 1888) hydrogen bonds : angle 4.84296 ( 5523) covalent geometry : bond 0.00741 (30315) covalent geometry : angle 0.78206 (41246) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7720 Ramachandran restraints generated. 3860 Oldfield, 0 Emsley, 3860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1416 residues out of total 3232 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 144 poor density : 1272 time to evaluate : 3.012 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: A 49 PHE cc_start: 0.7300 (m-80) cc_final: 0.6703 (m-80) REVERT: A 50 GLU cc_start: 0.6942 (mm-30) cc_final: 0.6732 (mm-30) REVERT: A 56 TYR cc_start: 0.7590 (m-80) cc_final: 0.7012 (m-80) REVERT: A 57 VAL cc_start: 0.8575 (t) cc_final: 0.8290 (p) REVERT: A 79 ASN cc_start: 0.7702 (t0) cc_final: 0.7480 (t0) REVERT: A 114 GLN cc_start: 0.7455 (mt0) cc_final: 0.6967 (mp10) REVERT: A 130 GLU cc_start: 0.7656 (mm-30) cc_final: 0.7229 (mm-30) REVERT: A 142 ASP cc_start: 0.7717 (t0) cc_final: 0.7337 (t0) REVERT: A 146 ARG cc_start: 0.7940 (ttm-80) cc_final: 0.7689 (mtm-85) REVERT: A 158 GLU cc_start: 0.7501 (mm-30) cc_final: 0.6838 (tm-30) REVERT: A 162 HIS cc_start: 0.8099 (m-70) cc_final: 0.7023 (m-70) REVERT: A 164 ARG cc_start: 0.7505 (ttp80) cc_final: 0.7125 (ttp80) REVERT: A 171 GLN cc_start: 0.8064 (tp40) cc_final: 0.6997 (tp40) REVERT: A 175 ASP cc_start: 0.6907 (OUTLIER) cc_final: 0.6162 (m-30) REVERT: A 214 GLU cc_start: 0.7615 (mm-30) cc_final: 0.7176 (mm-30) REVERT: A 228 ARG cc_start: 0.7786 (mtm-85) cc_final: 0.7571 (mtm-85) REVERT: A 237 ILE cc_start: 0.8059 (mm) cc_final: 0.7727 (pt) REVERT: A 259 LYS cc_start: 0.8243 (mtmm) cc_final: 0.7862 (mtmm) REVERT: A 274 ILE cc_start: 0.8064 (mt) cc_final: 0.7789 (mm) REVERT: A 284 LYS cc_start: 0.7563 (mtpp) cc_final: 0.7328 (mtpp) REVERT: A 293 ASP cc_start: 0.7524 (t0) cc_final: 0.7289 (t0) REVERT: A 306 GLN cc_start: 0.6896 (OUTLIER) cc_final: 0.6349 (tp-100) REVERT: A 317 GLN cc_start: 0.7652 (mm-40) cc_final: 0.7311 (mm-40) REVERT: A 324 GLU cc_start: 0.6339 (tp30) cc_final: 0.6100 (tp30) REVERT: A 347 THR cc_start: 0.7111 (OUTLIER) cc_final: 0.6677 (p) REVERT: A 371 GLU cc_start: 0.7361 (pm20) cc_final: 0.6871 (pm20) REVERT: A 379 LYS cc_start: 0.8004 (tttt) cc_final: 0.7750 (tttt) REVERT: B 50 GLU cc_start: 0.7728 (mm-30) cc_final: 0.7234 (mm-30) REVERT: B 93 ASP cc_start: 0.7959 (t0) cc_final: 0.7745 (t70) REVERT: B 98 ARG cc_start: 0.7403 (tpp80) cc_final: 0.7144 (ttm-80) REVERT: B 117 GLN cc_start: 0.7642 (OUTLIER) cc_final: 0.7212 (tt0) REVERT: B 123 LYS cc_start: 0.7685 (mttp) cc_final: 0.7142 (mttp) REVERT: B 130 GLU cc_start: 0.7238 (mm-30) cc_final: 0.6706 (tm-30) REVERT: B 134 ILE cc_start: 0.8420 (mt) cc_final: 0.8169 (mp) REVERT: B 138 LYS cc_start: 0.8628 (ttpp) cc_final: 0.8290 (ttpp) REVERT: B 158 GLU cc_start: 0.7027 (tt0) cc_final: 0.6549 (tm-30) REVERT: B 161 GLN cc_start: 0.8060 (tp40) cc_final: 0.7644 (mm-40) REVERT: B 162 HIS cc_start: 0.7907 (m-70) cc_final: 0.7115 (m90) REVERT: B 165 ASP cc_start: 0.7164 (m-30) cc_final: 0.6835 (m-30) REVERT: B 171 GLN cc_start: 0.8093 (tp-100) cc_final: 0.7799 (tp40) REVERT: B 244 MET cc_start: 0.8077 (ptp) cc_final: 0.7495 (ptp) REVERT: B 284 LYS cc_start: 0.7964 (mtpt) cc_final: 0.7718 (mtpt) REVERT: B 294 MET cc_start: 0.7008 (OUTLIER) cc_final: 0.6670 (mtp) REVERT: B 303 LEU cc_start: 0.8247 (mt) cc_final: 0.7933 (mp) REVERT: B 318 ARG cc_start: 0.8185 (ptp-110) cc_final: 0.7800 (ptp90) REVERT: B 327 GLN cc_start: 0.7391 (tm-30) cc_final: 0.6210 (tm-30) REVERT: B 328 LYS cc_start: 0.8330 (mmpt) cc_final: 0.7342 (mmpt) REVERT: B 329 GLN cc_start: 0.7233 (mt0) cc_final: 0.6867 (mp10) REVERT: B 330 LEU cc_start: 0.8271 (tt) cc_final: 0.7957 (tp) REVERT: B 332 GLN cc_start: 0.7405 (mm-40) cc_final: 0.7138 (mm-40) REVERT: B 386 LYS cc_start: 0.8305 (tttt) cc_final: 0.7977 (tttt) REVERT: C 54 ASP cc_start: 0.7512 (t0) cc_final: 0.7188 (t0) REVERT: C 117 GLN cc_start: 0.7445 (mt0) cc_final: 0.6908 (mt0) REVERT: C 121 ASN cc_start: 0.7274 (m-40) cc_final: 0.6923 (m-40) REVERT: C 130 GLU cc_start: 0.7896 (tp30) cc_final: 0.7601 (tp30) REVERT: C 133 LYS cc_start: 0.8303 (mtpt) cc_final: 0.8036 (mtpt) REVERT: C 146 ARG cc_start: 0.8343 (mmt-90) cc_final: 0.8123 (mmt-90) REVERT: C 195 ASP cc_start: 0.7601 (m-30) cc_final: 0.7288 (m-30) REVERT: C 259 LYS cc_start: 0.7922 (mttm) cc_final: 0.7707 (mttm) REVERT: C 274 ILE cc_start: 0.8549 (mt) cc_final: 0.8213 (mp) REVERT: C 284 LYS cc_start: 0.8200 (mmmt) cc_final: 0.7975 (mmmt) REVERT: C 302 LEU cc_start: 0.8577 (tp) cc_final: 0.8204 (tt) REVERT: C 317 GLN cc_start: 0.7911 (mm-40) cc_final: 0.7659 (mm110) REVERT: C 333 TYR cc_start: 0.8156 (m-80) cc_final: 0.7915 (m-80) REVERT: C 379 LYS cc_start: 0.7830 (ttmt) cc_final: 0.7612 (ttmt) REVERT: D 50 GLU cc_start: 0.6714 (OUTLIER) cc_final: 0.6298 (tp30) REVERT: D 54 ASP cc_start: 0.6994 (t0) cc_final: 0.5674 (t0) REVERT: D 73 THR cc_start: 0.8570 (m) cc_final: 0.8292 (m) REVERT: D 117 GLN cc_start: 0.7891 (tt0) cc_final: 0.7227 (tt0) REVERT: D 121 ASN cc_start: 0.7986 (m-40) cc_final: 0.7451 (m-40) REVERT: D 129 ILE cc_start: 0.8332 (mt) cc_final: 0.8082 (mm) REVERT: D 138 LYS cc_start: 0.8146 (tttt) cc_final: 0.7759 (tttt) REVERT: D 145 ARG cc_start: 0.8055 (mtt90) cc_final: 0.7772 (mtm180) REVERT: D 158 GLU cc_start: 0.7660 (tt0) cc_final: 0.7413 (tt0) REVERT: D 164 ARG cc_start: 0.7792 (OUTLIER) cc_final: 0.7400 (ttm-80) REVERT: D 251 ASN cc_start: 0.7661 (p0) cc_final: 0.7431 (p0) REVERT: D 257 ASN cc_start: 0.7981 (m110) cc_final: 0.6770 (m110) REVERT: D 314 LYS cc_start: 0.7380 (tptp) cc_final: 0.6906 (tptp) REVERT: D 319 LEU cc_start: 0.8746 (OUTLIER) cc_final: 0.8513 (tp) REVERT: D 324 GLU cc_start: 0.6841 (tm-30) cc_final: 0.6468 (tm-30) REVERT: D 331 GLU cc_start: 0.7083 (mp0) cc_final: 0.6729 (mp0) REVERT: D 332 GLN cc_start: 0.7461 (tp40) cc_final: 0.6957 (tp40) REVERT: D 366 VAL cc_start: 0.8678 (t) cc_final: 0.8435 (p) REVERT: D 378 ASN cc_start: 0.7961 (m-40) cc_final: 0.7158 (m-40) REVERT: D 382 ASP cc_start: 0.7358 (m-30) cc_final: 0.6824 (m-30) REVERT: D 385 VAL cc_start: 0.8559 (t) cc_final: 0.8226 (p) REVERT: E 50 GLU cc_start: 0.6882 (mm-30) cc_final: 0.6626 (mm-30) REVERT: E 61 GLN cc_start: 0.7575 (mp10) cc_final: 0.7282 (mp10) REVERT: E 71 SER cc_start: 0.7672 (p) cc_final: 0.7376 (t) REVERT: E 85 GLU cc_start: 0.6987 (OUTLIER) cc_final: 0.6579 (tm-30) REVERT: E 142 ASP cc_start: 0.7462 (m-30) cc_final: 0.6950 (m-30) REVERT: E 161 GLN cc_start: 0.7417 (mm-40) cc_final: 0.7104 (mm-40) REVERT: E 185 GLN cc_start: 0.7247 (tp40) cc_final: 0.6889 (tp40) REVERT: E 192 LYS cc_start: 0.7595 (mmmm) cc_final: 0.7139 (mmmm) REVERT: E 196 GLN cc_start: 0.7898 (OUTLIER) cc_final: 0.7121 (mp10) REVERT: E 204 THR cc_start: 0.8570 (p) cc_final: 0.8343 (t) REVERT: E 207 ARG cc_start: 0.8475 (ttm110) cc_final: 0.8121 (ttm110) REVERT: E 251 ASN cc_start: 0.7304 (t0) cc_final: 0.6984 (t0) REVERT: E 294 MET cc_start: 0.6703 (mmm) cc_final: 0.6327 (mmm) REVERT: F 80 THR cc_start: 0.8026 (t) cc_final: 0.7692 (p) REVERT: F 101 PHE cc_start: 0.7834 (t80) cc_final: 0.7605 (t80) REVERT: F 114 GLN cc_start: 0.7849 (mt0) cc_final: 0.7560 (mm-40) REVERT: F 124 GLN cc_start: 0.7528 (mt0) cc_final: 0.7263 (tt0) REVERT: F 126 GLN cc_start: 0.7245 (tp40) cc_final: 0.6789 (tp40) REVERT: F 133 LYS cc_start: 0.8032 (mttt) cc_final: 0.7760 (mttt) REVERT: F 138 LYS cc_start: 0.8528 (ttpt) cc_final: 0.8201 (tttp) REVERT: F 145 ARG cc_start: 0.7325 (OUTLIER) cc_final: 0.7123 (ttm-80) REVERT: F 157 ARG cc_start: 0.7285 (mtm-85) cc_final: 0.7002 (mtm-85) REVERT: F 158 GLU cc_start: 0.7270 (tp30) cc_final: 0.6439 (tp30) REVERT: F 161 GLN cc_start: 0.7444 (tp40) cc_final: 0.6698 (tp40) REVERT: F 165 ASP cc_start: 0.7611 (m-30) cc_final: 0.7210 (m-30) REVERT: F 179 GLN cc_start: 0.7915 (mm110) cc_final: 0.7680 (mm-40) REVERT: F 185 GLN cc_start: 0.7780 (tp40) cc_final: 0.7433 (tp40) REVERT: F 192 LYS cc_start: 0.8052 (mttp) cc_final: 0.7728 (mttp) REVERT: F 200 GLN cc_start: 0.7129 (OUTLIER) cc_final: 0.6570 (mp10) REVERT: F 205 GLU cc_start: 0.7540 (mm-30) cc_final: 0.7329 (mm-30) REVERT: F 214 GLU cc_start: 0.7577 (tp30) cc_final: 0.6840 (mp0) REVERT: F 217 ARG cc_start: 0.6900 (mtt180) cc_final: 0.6598 (mtm-85) REVERT: F 277 ASP cc_start: 0.7818 (m-30) cc_final: 0.7529 (m-30) REVERT: F 288 LYS cc_start: 0.8317 (OUTLIER) cc_final: 0.7818 (mtmt) REVERT: F 317 GLN cc_start: 0.7216 (mm-40) cc_final: 0.6942 (mp10) REVERT: F 332 GLN cc_start: 0.7486 (OUTLIER) cc_final: 0.7179 (mp10) REVERT: F 337 ILE cc_start: 0.8001 (OUTLIER) cc_final: 0.7767 (mp) REVERT: F 371 GLU cc_start: 0.6317 (tp30) cc_final: 0.5910 (tp30) REVERT: F 372 ILE cc_start: 0.8701 (mp) cc_final: 0.7964 (mm) REVERT: F 379 LYS cc_start: 0.7782 (tptm) cc_final: 0.7244 (tptm) REVERT: F 382 ASP cc_start: 0.7732 (t0) cc_final: 0.7483 (m-30) REVERT: F 383 ASP cc_start: 0.7136 (m-30) cc_final: 0.6765 (m-30) REVERT: J 21 LEU cc_start: 0.8241 (mt) cc_final: 0.8031 (mm) REVERT: J 40 ILE cc_start: 0.8398 (mt) cc_final: 0.7990 (pt) REVERT: J 44 LEU cc_start: 0.8011 (mt) cc_final: 0.7805 (mp) REVERT: J 66 ILE cc_start: 0.8677 (mm) cc_final: 0.8318 (mm) REVERT: J 87 ILE cc_start: 0.8727 (tt) cc_final: 0.8485 (pt) REVERT: J 109 ARG cc_start: 0.8364 (mtp85) cc_final: 0.7812 (ttt90) REVERT: J 114 ILE cc_start: 0.8281 (mm) cc_final: 0.7917 (mm) REVERT: J 122 LEU cc_start: 0.8233 (OUTLIER) cc_final: 0.7571 (mp) REVERT: J 161 ILE cc_start: 0.8419 (mm) cc_final: 0.8072 (mp) REVERT: J 181 VAL cc_start: 0.8715 (t) cc_final: 0.8397 (p) REVERT: J 213 ILE cc_start: 0.8347 (OUTLIER) cc_final: 0.8070 (mt) REVERT: J 217 GLN cc_start: 0.7927 (tp40) cc_final: 0.7698 (tp40) REVERT: J 233 GLU cc_start: 0.7668 (mp0) cc_final: 0.7430 (mp0) REVERT: J 252 GLU cc_start: 0.7315 (mm-30) cc_final: 0.6827 (mm-30) REVERT: J 268 ARG cc_start: 0.7725 (ttt90) cc_final: 0.7099 (mmm-85) REVERT: J 271 THR cc_start: 0.8345 (m) cc_final: 0.8123 (p) REVERT: J 283 LEU cc_start: 0.7676 (mt) cc_final: 0.7372 (mt) REVERT: J 297 GLU cc_start: 0.7454 (tt0) cc_final: 0.7242 (tt0) REVERT: J 308 LEU cc_start: 0.8044 (mt) cc_final: 0.7806 (mm) REVERT: J 326 ARG cc_start: 0.7410 (OUTLIER) cc_final: 0.7118 (mpt180) REVERT: J 327 PHE cc_start: 0.6765 (t80) cc_final: 0.5949 (t80) REVERT: J 333 MET cc_start: 0.7423 (mtm) cc_final: 0.7087 (mtm) REVERT: J 334 ARG cc_start: 0.7675 (mtm180) cc_final: 0.7411 (mtm180) REVERT: J 353 TYR cc_start: 0.7062 (m-80) cc_final: 0.6672 (m-80) REVERT: J 356 GLU cc_start: 0.6862 (OUTLIER) cc_final: 0.6426 (tm-30) REVERT: J 361 PHE cc_start: 0.7182 (t80) cc_final: 0.6901 (t80) REVERT: J 368 GLN cc_start: 0.7591 (mm110) cc_final: 0.7085 (mm110) REVERT: J 384 THR cc_start: 0.8374 (m) cc_final: 0.8053 (p) REVERT: J 395 LEU cc_start: 0.8075 (mt) cc_final: 0.7658 (mt) REVERT: J 403 ASN cc_start: 0.8280 (m-40) cc_final: 0.7885 (m110) REVERT: J 404 PHE cc_start: 0.8252 (t80) cc_final: 0.8002 (t80) REVERT: J 406 ARG cc_start: 0.7326 (ttp80) cc_final: 0.7105 (ttp80) REVERT: J 408 LEU cc_start: 0.7582 (OUTLIER) cc_final: 0.7301 (tt) REVERT: J 421 TRP cc_start: 0.8299 (t60) cc_final: 0.7992 (t60) REVERT: J 431 GLN cc_start: 0.7794 (mt0) cc_final: 0.7569 (tt0) REVERT: J 432 LEU cc_start: 0.8301 (tp) cc_final: 0.8049 (tp) REVERT: J 436 VAL cc_start: 0.8177 (t) cc_final: 0.7742 (m) REVERT: J 458 GLN cc_start: 0.8240 (tt0) cc_final: 0.7936 (tt0) REVERT: J 466 GLN cc_start: 0.7870 (OUTLIER) cc_final: 0.7429 (mp10) REVERT: J 471 GLN cc_start: 0.7812 (mm110) cc_final: 0.7489 (mm110) REVERT: J 488 PHE cc_start: 0.8252 (m-80) cc_final: 0.7646 (m-80) REVERT: J 489 LEU cc_start: 0.8447 (mt) cc_final: 0.8188 (mt) REVERT: J 491 LEU cc_start: 0.7868 (mt) cc_final: 0.7598 (pp) REVERT: G 5 GLN cc_start: 0.8478 (mt0) cc_final: 0.7880 (mt0) REVERT: G 17 LEU cc_start: 0.8704 (OUTLIER) cc_final: 0.8473 (tt) REVERT: G 19 LYS cc_start: 0.8454 (tttm) cc_final: 0.8183 (tttm) REVERT: G 29 GLU cc_start: 0.7917 (tp30) cc_final: 0.6881 (tp30) REVERT: G 32 ASN cc_start: 0.8242 (m-40) cc_final: 0.6913 (p0) REVERT: G 77 ASP cc_start: 0.8662 (t0) cc_final: 0.4766 (p0) REVERT: G 78 MET cc_start: 0.7114 (ptp) cc_final: 0.6225 (ppp) REVERT: G 81 TRP cc_start: 0.7449 (m100) cc_final: 0.7238 (m100) REVERT: G 87 GLN cc_start: 0.8499 (tp40) cc_final: 0.7908 (tp40) REVERT: G 88 GLU cc_start: 0.8120 (pt0) cc_final: 0.7865 (pt0) REVERT: G 94 GLN cc_start: 0.8429 (tp40) cc_final: 0.8082 (mm-40) REVERT: G 101 ASP cc_start: 0.7636 (t0) cc_final: 0.7238 (t0) REVERT: G 103 GLN cc_start: 0.8174 (mm-40) cc_final: 0.7951 (mm-40) REVERT: G 125 TYR cc_start: 0.8919 (t80) cc_final: 0.8584 (t80) REVERT: G 130 LYS cc_start: 0.8659 (tttt) cc_final: 0.8008 (ttpp) REVERT: G 133 ILE cc_start: 0.8680 (OUTLIER) cc_final: 0.8308 (tt) REVERT: G 168 GLU cc_start: 0.8373 (tt0) cc_final: 0.8014 (tt0) REVERT: G 169 LEU cc_start: 0.8717 (OUTLIER) cc_final: 0.8471 (mm) REVERT: G 181 GLN cc_start: 0.8492 (OUTLIER) cc_final: 0.7721 (tm-30) REVERT: G 215 GLU cc_start: 0.7644 (tm-30) cc_final: 0.6831 (tm-30) REVERT: G 217 GLU cc_start: 0.8038 (tm-30) cc_final: 0.7629 (tm-30) REVERT: G 225 GLN cc_start: 0.8405 (tm-30) cc_final: 0.8150 (tm-30) REVERT: G 230 GLN cc_start: 0.8563 (OUTLIER) cc_final: 0.7987 (pp30) REVERT: G 231 ASP cc_start: 0.8298 (m-30) cc_final: 0.7794 (m-30) REVERT: G 232 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.8844 (tt) REVERT: G 236 GLN cc_start: 0.8570 (mt0) cc_final: 0.8294 (mt0) REVERT: G 239 GLN cc_start: 0.8378 (tm-30) cc_final: 0.7994 (tm-30) REVERT: G 279 MET cc_start: 0.3724 (tpt) cc_final: 0.3442 (tpt) REVERT: G 298 VAL cc_start: 0.8935 (m) cc_final: 0.8706 (p) REVERT: G 299 ASN cc_start: 0.8507 (m110) cc_final: 0.8184 (m110) REVERT: G 301 GLN cc_start: 0.8385 (mm-40) cc_final: 0.8102 (mp10) REVERT: G 303 LYS cc_start: 0.8754 (mtpp) cc_final: 0.8139 (mtpp) REVERT: G 315 GLN cc_start: 0.8668 (tp40) cc_final: 0.8260 (tp-100) REVERT: G 317 GLU cc_start: 0.8024 (tp30) cc_final: 0.7195 (tp30) REVERT: G 321 ARG cc_start: 0.8440 (mtt180) cc_final: 0.8012 (mtt180) REVERT: G 333 ASN cc_start: 0.8669 (m-40) cc_final: 0.8322 (m-40) REVERT: G 344 TYR cc_start: 0.8119 (m-80) cc_final: 0.7824 (m-80) REVERT: G 401 LYS cc_start: 0.8535 (tptm) cc_final: 0.8198 (tppp) REVERT: H 14 ASN cc_start: 0.8197 (t0) cc_final: 0.7845 (t0) REVERT: H 19 LYS cc_start: 0.8235 (tttt) cc_final: 0.7661 (tttt) REVERT: H 29 GLU cc_start: 0.8070 (tp30) cc_final: 0.7264 (tp30) REVERT: H 30 LYS cc_start: 0.8986 (ttpt) cc_final: 0.8668 (ttpt) REVERT: H 87 GLN cc_start: 0.8252 (pt0) cc_final: 0.8034 (pt0) REVERT: H 89 LYS cc_start: 0.8683 (mmmt) cc_final: 0.8341 (mmmt) REVERT: H 94 GLN cc_start: 0.7941 (tt0) cc_final: 0.7733 (tt0) REVERT: H 131 GLU cc_start: 0.8094 (tp30) cc_final: 0.7836 (tp30) REVERT: H 135 ARG cc_start: 0.8180 (OUTLIER) cc_final: 0.7485 (mmm160) REVERT: H 138 ASP cc_start: 0.8036 (OUTLIER) cc_final: 0.7476 (t0) REVERT: H 162 ASP cc_start: 0.8290 (m-30) cc_final: 0.8017 (m-30) REVERT: H 180 GLU cc_start: 0.8540 (mm-30) cc_final: 0.7961 (tp30) REVERT: H 184 GLN cc_start: 0.8549 (tt0) cc_final: 0.8065 (tm-30) REVERT: H 210 ASN cc_start: 0.8478 (m-40) cc_final: 0.8204 (p0) REVERT: H 218 LYS cc_start: 0.8805 (mmtt) cc_final: 0.8525 (mmtt) REVERT: H 231 ASP cc_start: 0.7758 (t0) cc_final: 0.7389 (t0) REVERT: H 234 ARG cc_start: 0.7998 (mmm-85) cc_final: 0.7365 (mmm-85) REVERT: H 236 GLN cc_start: 0.7792 (pp30) cc_final: 0.7263 (pp30) REVERT: H 237 ILE cc_start: 0.8709 (mt) cc_final: 0.7820 (mt) REVERT: H 239 GLN cc_start: 0.8459 (pp30) cc_final: 0.8178 (pp30) REVERT: H 303 LYS cc_start: 0.8442 (mttt) cc_final: 0.7931 (mttt) REVERT: H 314 GLU cc_start: 0.7510 (mm-30) cc_final: 0.7202 (mm-30) REVERT: H 317 GLU cc_start: 0.7703 (tp30) cc_final: 0.7220 (tp30) REVERT: H 340 SER cc_start: 0.8749 (m) cc_final: 0.8261 (p) REVERT: H 341 ILE cc_start: 0.8900 (OUTLIER) cc_final: 0.8655 (tt) REVERT: H 367 ARG cc_start: 0.7885 (tpp80) cc_final: 0.7539 (mtm-85) REVERT: H 374 ASP cc_start: 0.7790 (t0) cc_final: 0.7442 (t0) REVERT: H 381 ASN cc_start: 0.8312 (t0) cc_final: 0.8087 (m-40) REVERT: H 385 GLU cc_start: 0.7942 (mm-30) cc_final: 0.7569 (mm-30) REVERT: H 390 ARG cc_start: 0.8649 (mtt-85) cc_final: 0.8414 (ttm170) REVERT: H 392 ASN cc_start: 0.8429 (m-40) cc_final: 0.7992 (t0) REVERT: H 396 ASN cc_start: 0.8241 (m-40) cc_final: 0.7812 (m-40) REVERT: H 397 GLN cc_start: 0.8141 (tt0) cc_final: 0.7484 (tm-30) REVERT: I 4 MET cc_start: 0.7983 (mmm) cc_final: 0.7669 (tmm) REVERT: I 8 GLN cc_start: 0.8621 (mm-40) cc_final: 0.8049 (tp-100) REVERT: I 15 PRO cc_start: 0.9258 (Cg_endo) cc_final: 0.9036 (Cg_exo) REVERT: I 16 GLU cc_start: 0.8047 (mp0) cc_final: 0.7637 (mp0) REVERT: I 18 ARG cc_start: 0.7530 (mtp180) cc_final: 0.7214 (mtp180) REVERT: I 24 ARG cc_start: 0.8027 (ttp-170) cc_final: 0.7573 (ttp-110) REVERT: I 28 PHE cc_start: 0.8210 (m-80) cc_final: 0.7928 (m-80) REVERT: I 35 ARG cc_start: 0.7704 (mtp-110) cc_final: 0.7461 (ttp-110) REVERT: I 76 PHE cc_start: 0.7667 (t80) cc_final: 0.6940 (t80) REVERT: I 95 ASP cc_start: 0.8354 (t0) cc_final: 0.7458 (t0) REVERT: I 99 GLN cc_start: 0.8353 (mt0) cc_final: 0.7960 (mt0) REVERT: I 124 SER cc_start: 0.8651 (t) cc_final: 0.8437 (p) REVERT: I 162 ASP cc_start: 0.8944 (m-30) cc_final: 0.8089 (m-30) REVERT: I 185 ILE cc_start: 0.9212 (mt) cc_final: 0.8991 (tt) REVERT: I 213 LEU cc_start: 0.9006 (mt) cc_final: 0.8760 (mt) REVERT: I 215 GLU cc_start: 0.8103 (tp30) cc_final: 0.7641 (tp30) REVERT: I 217 GLU cc_start: 0.7590 (mm-30) cc_final: 0.7314 (mm-30) REVERT: I 223 LEU cc_start: 0.8854 (pp) cc_final: 0.8523 (mm) REVERT: I 224 LEU cc_start: 0.8931 (tp) cc_final: 0.7941 (mm) REVERT: I 225 GLN cc_start: 0.7984 (tm-30) cc_final: 0.7336 (tm-30) REVERT: I 227 ARG cc_start: 0.7800 (mtm-85) cc_final: 0.7189 (mtm-85) REVERT: I 230 GLN cc_start: 0.8074 (tm-30) cc_final: 0.7864 (tm-30) REVERT: I 235 GLU cc_start: 0.7897 (tp30) cc_final: 0.7578 (tp30) REVERT: I 236 GLN cc_start: 0.8393 (mt0) cc_final: 0.8070 (mt0) REVERT: I 241 GLN cc_start: 0.8165 (mp10) cc_final: 0.7773 (mm110) REVERT: I 297 MET cc_start: 0.6915 (tmm) cc_final: 0.6616 (tmm) REVERT: I 301 GLN cc_start: 0.8452 (tt0) cc_final: 0.8151 (mt0) REVERT: I 315 GLN cc_start: 0.8156 (mt0) cc_final: 0.7336 (mt0) REVERT: I 392 ASN cc_start: 0.8157 (m-40) cc_final: 0.7482 (m-40) outliers start: 144 outliers final: 94 residues processed: 1325 average time/residue: 0.5006 time to fit residues: 1006.8174 Evaluate side-chains 1380 residues out of total 3232 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 124 poor density : 1256 time to evaluate : 3.079 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 64 ILE Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 159 GLU Chi-restraints excluded: chain A residue 175 ASP Chi-restraints excluded: chain A residue 194 GLU Chi-restraints excluded: chain A residue 227 SER Chi-restraints excluded: chain A residue 250 THR Chi-restraints excluded: chain A residue 251 ASN Chi-restraints excluded: chain A residue 263 ILE Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 290 VAL Chi-restraints excluded: chain A residue 303 LEU Chi-restraints excluded: chain A residue 306 GLN Chi-restraints excluded: chain A residue 342 LEU Chi-restraints excluded: chain A residue 347 THR Chi-restraints excluded: chain A residue 354 VAL Chi-restraints excluded: chain A residue 384 ILE Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 117 GLN Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 272 VAL Chi-restraints excluded: chain B residue 273 THR Chi-restraints excluded: chain B residue 278 ILE Chi-restraints excluded: chain B residue 294 MET Chi-restraints excluded: chain B residue 319 LEU Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain C residue 87 ASP Chi-restraints excluded: chain C residue 124 GLN Chi-restraints excluded: chain C residue 286 THR Chi-restraints excluded: chain C residue 316 VAL Chi-restraints excluded: chain C residue 330 LEU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 373 SER Chi-restraints excluded: chain D residue 50 GLU Chi-restraints excluded: chain D residue 84 LYS Chi-restraints excluded: chain D residue 106 THR Chi-restraints excluded: chain D residue 115 THR Chi-restraints excluded: chain D residue 159 GLU Chi-restraints excluded: chain D residue 164 ARG Chi-restraints excluded: chain D residue 167 VAL Chi-restraints excluded: chain D residue 169 SER Chi-restraints excluded: chain D residue 176 VAL Chi-restraints excluded: chain D residue 237 ILE Chi-restraints excluded: chain D residue 286 THR Chi-restraints excluded: chain D residue 319 LEU Chi-restraints excluded: chain D residue 379 LYS Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 65 MET Chi-restraints excluded: chain E residue 85 GLU Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 196 GLN Chi-restraints excluded: chain E residue 214 GLU Chi-restraints excluded: chain E residue 273 THR Chi-restraints excluded: chain E residue 275 THR Chi-restraints excluded: chain E residue 284 LYS Chi-restraints excluded: chain E residue 302 LEU Chi-restraints excluded: chain E residue 325 LEU Chi-restraints excluded: chain E residue 344 SER Chi-restraints excluded: chain E residue 371 GLU Chi-restraints excluded: chain E residue 373 SER Chi-restraints excluded: chain E residue 386 LYS Chi-restraints excluded: chain F residue 69 SER Chi-restraints excluded: chain F residue 85 GLU Chi-restraints excluded: chain F residue 110 SER Chi-restraints excluded: chain F residue 118 LEU Chi-restraints excluded: chain F residue 145 ARG Chi-restraints excluded: chain F residue 174 LEU Chi-restraints excluded: chain F residue 189 LEU Chi-restraints excluded: chain F residue 194 GLU Chi-restraints excluded: chain F residue 200 GLN Chi-restraints excluded: chain F residue 237 ILE Chi-restraints excluded: chain F residue 288 LYS Chi-restraints excluded: chain F residue 332 GLN Chi-restraints excluded: chain F residue 337 ILE Chi-restraints excluded: chain F residue 347 THR Chi-restraints excluded: chain F residue 353 GLN Chi-restraints excluded: chain F residue 367 SER Chi-restraints excluded: chain J residue 37 ILE Chi-restraints excluded: chain J residue 52 THR Chi-restraints excluded: chain J residue 84 TRP Chi-restraints excluded: chain J residue 104 MET Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 213 ILE Chi-restraints excluded: chain J residue 253 LEU Chi-restraints excluded: chain J residue 290 LEU Chi-restraints excluded: chain J residue 293 GLN Chi-restraints excluded: chain J residue 326 ARG Chi-restraints excluded: chain J residue 335 ARG Chi-restraints excluded: chain J residue 356 GLU Chi-restraints excluded: chain J residue 408 LEU Chi-restraints excluded: chain J residue 466 GLN Chi-restraints excluded: chain J residue 490 VAL Chi-restraints excluded: chain J residue 494 LEU Chi-restraints excluded: chain G residue 11 ARG Chi-restraints excluded: chain G residue 17 LEU Chi-restraints excluded: chain G residue 85 THR Chi-restraints excluded: chain G residue 133 ILE Chi-restraints excluded: chain G residue 169 LEU Chi-restraints excluded: chain G residue 181 GLN Chi-restraints excluded: chain G residue 203 THR Chi-restraints excluded: chain G residue 230 GLN Chi-restraints excluded: chain G residue 232 LEU Chi-restraints excluded: chain G residue 234 ARG Chi-restraints excluded: chain G residue 245 LEU Chi-restraints excluded: chain G residue 272 THR Chi-restraints excluded: chain G residue 318 SER Chi-restraints excluded: chain G residue 426 ASN Chi-restraints excluded: chain H residue 12 LEU Chi-restraints excluded: chain H residue 17 LEU Chi-restraints excluded: chain H residue 135 ARG Chi-restraints excluded: chain H residue 138 ASP Chi-restraints excluded: chain H residue 205 LYS Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 286 LEU Chi-restraints excluded: chain H residue 341 ILE Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain I residue 188 ASN Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 232 LEU Chi-restraints excluded: chain I residue 250 LEU Chi-restraints excluded: chain I residue 272 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 382 random chunks: chunk 72 optimal weight: 0.8980 chunk 293 optimal weight: 0.9980 chunk 49 optimal weight: 0.7980 chunk 186 optimal weight: 0.6980 chunk 55 optimal weight: 0.7980 chunk 160 optimal weight: 0.7980 chunk 263 optimal weight: 6.9990 chunk 337 optimal weight: 0.8980 chunk 206 optimal weight: 0.9990 chunk 323 optimal weight: 7.9990 chunk 205 optimal weight: 2.9990 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 99 GLN ** A 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 162 HIS ** D 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 201 GLN E 236 GLN ** F 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 346 ASN J 478 ASN ** G 294 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 426 ASN ** H 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 299 ASN I 2 ASN ** I 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 320 HIS Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3594 r_free = 0.3594 target = 0.113127 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3294 r_free = 0.3294 target = 0.094944 restraints weight = 58404.394| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3346 r_free = 0.3346 target = 0.098010 restraints weight = 25580.268| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3377 r_free = 0.3377 target = 0.099930 restraints weight = 13829.044| |-----------------------------------------------------------------------------| r_work (final): 0.3366 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7511 moved from start: 0.6847 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 30315 Z= 0.181 Angle : 0.702 12.168 41246 Z= 0.364 Chirality : 0.044 0.257 4889 Planarity : 0.005 0.064 5392 Dihedral : 4.358 19.781 4179 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 10.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.08 % Favored : 96.92 % Rotamer: Outliers : 4.08 % Allowed : 27.07 % Favored : 68.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.54 (0.14), residues: 3860 helix: 2.73 (0.11), residues: 1997 sheet: -0.17 (0.22), residues: 511 loop : -1.21 (0.16), residues: 1352 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.102 0.002 TRP E 312 HIS 0.005 0.001 HIS J 429 PHE 0.031 0.002 PHE H 288 TYR 0.029 0.002 TYR J 344 ARG 0.015 0.001 ARG E 164 Details of bonding type rmsd hydrogen bonds : bond 0.06459 ( 1888) hydrogen bonds : angle 4.41765 ( 5523) covalent geometry : bond 0.00386 (30315) covalent geometry : angle 0.70171 (41246) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 16493.91 seconds wall clock time: 287 minutes 21.40 seconds (17241.40 seconds total)