Starting phenix.real_space_refine on Thu Sep 18 08:32:22 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9cfx_45566/09_2025/9cfx_45566.cif Found real_map, /net/cci-nas-00/data/ceres_data/9cfx_45566/09_2025/9cfx_45566.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9cfx_45566/09_2025/9cfx_45566.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9cfx_45566/09_2025/9cfx_45566.map" model { file = "/net/cci-nas-00/data/ceres_data/9cfx_45566/09_2025/9cfx_45566.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9cfx_45566/09_2025/9cfx_45566.cif" } resolution = 2.7 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- 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= 0.031 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 6 5.49 5 Mg 3 5.21 5 S 93 5.16 5 C 9935 2.51 5 N 2696 2.21 5 O 3016 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 122 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5805/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 15749 Number of models: 1 Model: "" Number of chains: 8 Chain: "B" Number of atoms: 2826 Number of conformers: 1 Conformer: "" Number of residues, atoms: 361, 2826 Classifications: {'peptide': 361} Link IDs: {'PTRANS': 19, 'TRANS': 341} Chain breaks: 1 Chain: "C" Number of atoms: 2904 Number of conformers: 1 Conformer: "" Number of residues, atoms: 372, 2904 Classifications: {'peptide': 372} Link IDs: {'PTRANS': 19, 'TRANS': 352} Chain: "D" Number of atoms: 2896 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2896 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 19, 'TRANS': 351} Chain: "P" Number of atoms: 5874 Number of conformers: 1 Conformer: "" Number of residues, atoms: 720, 5874 Classifications: {'peptide': 720} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 24, 'TRANS': 693} Chain: "R" Number of atoms: 1165 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1165 Classifications: {'peptide': 148} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 145} Chain: "B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 4.11, per 1000 atoms: 0.26 Number of scatterers: 15749 At special positions: 0 Unit cell: (114.552, 195.804, 129.204, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 93 16.00 P 6 15.00 Mg 3 11.99 O 3016 8.00 N 2696 7.00 C 9935 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: 1.51 Conformation dependent library (CDL) restraints added in 983.1 milliseconds Enol-peptide restraints added in 953.7 nanoseconds 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3684 Finding SS restraints... Secondary structure from input PDB file: 105 helices and 26 sheets defined 54.5% alpha, 13.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.70 Creating SS restraints... Processing helix chain 'B' and resid 55 through 61 Processing helix chain 'B' and resid 78 through 92 Processing helix chain 'B' and resid 97 through 101 Processing helix chain 'B' and resid 112 through 126 removed outlier: 4.179A pdb=" N ARG B 116 " --> pdb=" O PRO B 112 " (cutoff:3.500A) Processing helix chain 'B' and resid 137 through 146 removed outlier: 3.544A pdb=" N LEU B 142 " --> pdb=" O ALA B 138 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N TYR B 143 " --> pdb=" O VAL B 139 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ALA B 144 " --> pdb=" O LEU B 140 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N SER B 145 " --> pdb=" O SER B 141 " (cutoff:3.500A) Processing helix chain 'B' and resid 181 through 193 removed outlier: 3.528A pdb=" N LYS B 191 " --> pdb=" O ASP B 187 " (cutoff:3.500A) Processing helix chain 'B' and resid 194 through 197 Processing helix chain 'B' and resid 202 through 217 removed outlier: 3.711A pdb=" N GLU B 207 " --> pdb=" O THR B 203 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ILE B 208 " --> pdb=" O ALA B 204 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LYS B 215 " --> pdb=" O ASP B 211 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N CYS B 217 " --> pdb=" O LYS B 213 " (cutoff:3.500A) Processing helix chain 'B' and resid 222 through 233 removed outlier: 3.517A pdb=" N ALA B 228 " --> pdb=" O GLU B 224 " (cutoff:3.500A) Processing helix chain 'B' and resid 234 through 237 Processing helix chain 'B' and resid 252 through 263 removed outlier: 3.797A pdb=" N CYS B 257 " --> pdb=" O GLU B 253 " (cutoff:3.500A) Proline residue: B 258 - end of helix removed outlier: 4.552A pdb=" N LEU B 261 " --> pdb=" O CYS B 257 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N PHE B 262 " --> pdb=" O PRO B 258 " (cutoff:3.500A) Processing helix chain 'B' and resid 273 through 285 Processing helix chain 'B' and resid 286 through 295 removed outlier: 3.690A pdb=" N ARG B 290 " --> pdb=" O ASP B 286 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N LYS B 291 " --> pdb=" O ILE B 287 " (cutoff:3.500A) removed outlier: 4.990A pdb=" N ASP B 292 " --> pdb=" O ASP B 288 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ALA B 295 " --> pdb=" O LYS B 291 " (cutoff:3.500A) Processing helix chain 'B' and resid 301 through 305 Processing helix chain 'B' and resid 308 through 319 Processing helix chain 'B' and resid 337 through 349 Processing helix chain 'B' and resid 350 through 355 removed outlier: 3.501A pdb=" N GLN B 353 " --> pdb=" O SER B 350 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLN B 354 " --> pdb=" O THR B 351 " (cutoff:3.500A) Processing helix chain 'B' and resid 359 through 366 Processing helix chain 'B' and resid 369 through 374 Processing helix chain 'C' and resid 55 through 60 Processing helix chain 'C' and resid 61 through 63 No H-bonds generated for 'chain 'C' and resid 61 through 63' Processing helix chain 'C' and resid 78 through 92 Processing helix chain 'C' and resid 97 through 101 Processing helix chain 'C' and resid 112 through 126 removed outlier: 4.185A pdb=" N ARG C 116 " --> pdb=" O PRO C 112 " (cutoff:3.500A) Processing helix chain 'C' and resid 137 through 146 removed outlier: 3.558A pdb=" N LEU C 142 " --> pdb=" O ALA C 138 " (cutoff:3.500A) Processing helix chain 'C' and resid 181 through 193 removed outlier: 3.632A pdb=" N LYS C 191 " --> pdb=" O ASP C 187 " (cutoff:3.500A) Processing helix chain 'C' and resid 194 through 197 Processing helix chain 'C' and resid 204 through 214 removed outlier: 3.565A pdb=" N ILE C 208 " --> pdb=" O ALA C 204 " (cutoff:3.500A) Processing helix chain 'C' and resid 222 through 231 Processing helix chain 'C' and resid 251 through 255 Processing helix chain 'C' and resid 257 through 262 Processing helix chain 'C' and resid 263 through 268 Processing helix chain 'C' and resid 273 through 283 removed outlier: 3.508A pdb=" N SER C 281 " --> pdb=" O THR C 277 " (cutoff:3.500A) Processing helix chain 'C' and resid 289 through 295 removed outlier: 3.635A pdb=" N LEU C 293 " --> pdb=" O ILE C 289 " (cutoff:3.500A) Processing helix chain 'C' and resid 301 through 305 Processing helix chain 'C' and resid 308 through 319 Processing helix chain 'C' and resid 337 through 349 removed outlier: 3.559A pdb=" N SER C 348 " --> pdb=" O SER C 344 " (cutoff:3.500A) Processing helix chain 'C' and resid 350 through 355 removed outlier: 3.767A pdb=" N GLN C 353 " --> pdb=" O SER C 350 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N GLN C 354 " --> pdb=" O THR C 351 " (cutoff:3.500A) Processing helix chain 'C' and resid 359 through 365 Processing helix chain 'C' and resid 368 through 374 removed outlier: 3.596A pdb=" N ARG C 372 " --> pdb=" O SER C 368 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N CYS C 374 " --> pdb=" O VAL C 370 " (cutoff:3.500A) Processing helix chain 'D' and resid 55 through 61 Processing helix chain 'D' and resid 78 through 92 Processing helix chain 'D' and resid 97 through 101 Processing helix chain 'D' and resid 112 through 126 removed outlier: 4.173A pdb=" N ARG D 116 " --> pdb=" O PRO D 112 " (cutoff:3.500A) Processing helix chain 'D' and resid 137 through 145 removed outlier: 3.677A pdb=" N SER D 145 " --> pdb=" O SER D 141 " (cutoff:3.500A) Processing helix chain 'D' and resid 172 through 175 removed outlier: 3.515A pdb=" N ILE D 175 " --> pdb=" O PRO D 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 172 through 175' Processing helix chain 'D' and resid 181 through 194 removed outlier: 3.530A pdb=" N THR D 194 " --> pdb=" O MET D 190 " (cutoff:3.500A) Processing helix chain 'D' and resid 202 through 217 removed outlier: 3.697A pdb=" N ILE D 208 " --> pdb=" O ALA D 204 " (cutoff:3.500A) Processing helix chain 'D' and resid 222 through 232 Processing helix chain 'D' and resid 252 through 257 removed outlier: 3.725A pdb=" N CYS D 257 " --> pdb=" O GLU D 253 " (cutoff:3.500A) Processing helix chain 'D' and resid 258 through 262 Processing helix chain 'D' and resid 263 through 268 Processing helix chain 'D' and resid 273 through 284 Processing helix chain 'D' and resid 289 through 295 removed outlier: 3.618A pdb=" N ALA D 295 " --> pdb=" O LYS D 291 " (cutoff:3.500A) Processing helix chain 'D' and resid 301 through 305 Processing helix chain 'D' and resid 308 through 321 Processing helix chain 'D' and resid 337 through 346 Processing helix chain 'D' and resid 347 through 348 No H-bonds generated for 'chain 'D' and resid 347 through 348' Processing helix chain 'D' and resid 349 through 353 removed outlier: 3.521A pdb=" N GLN D 353 " --> pdb=" O SER D 350 " (cutoff:3.500A) Processing helix chain 'D' and resid 359 through 366 Processing helix chain 'D' and resid 368 through 374 removed outlier: 4.193A pdb=" N ARG D 372 " --> pdb=" O SER D 368 " (cutoff:3.500A) Processing helix chain 'P' and resid 1 through 8 removed outlier: 4.050A pdb=" N ALA P 4 " --> pdb=" O MET P 1 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N THR P 6 " --> pdb=" O SER P 3 " (cutoff:3.500A) Processing helix chain 'P' and resid 15 through 19 Processing helix chain 'P' and resid 24 through 38 removed outlier: 3.505A pdb=" N GLU P 38 " --> pdb=" O ARG P 34 " (cutoff:3.500A) Processing helix chain 'P' and resid 58 through 61 removed outlier: 4.489A pdb=" N TYR P 61 " --> pdb=" O LEU P 58 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 58 through 61' Processing helix chain 'P' and resid 62 through 67 Processing helix chain 'P' and resid 80 through 96 Processing helix chain 'P' and resid 110 through 125 removed outlier: 3.724A pdb=" N ALA P 123 " --> pdb=" O LEU P 119 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N THR P 125 " --> pdb=" O PHE P 121 " (cutoff:3.500A) Processing helix chain 'P' and resid 128 through 142 removed outlier: 3.744A pdb=" N SER P 142 " --> pdb=" O ARG P 138 " (cutoff:3.500A) Processing helix chain 'P' and resid 142 through 150 removed outlier: 3.615A pdb=" N PHE P 149 " --> pdb=" O VAL P 145 " (cutoff:3.500A) Processing helix chain 'P' and resid 188 through 193 Processing helix chain 'P' and resid 203 through 211 Processing helix chain 'P' and resid 213 through 219 removed outlier: 3.947A pdb=" N ARG P 219 " --> pdb=" O GLU P 215 " (cutoff:3.500A) Processing helix chain 'P' and resid 225 through 228 Processing helix chain 'P' and resid 229 through 234 removed outlier: 3.614A pdb=" N VAL P 233 " --> pdb=" O TYR P 229 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N LYS P 234 " --> pdb=" O LEU P 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 229 through 234' Processing helix chain 'P' and resid 244 through 259 removed outlier: 3.551A pdb=" N LYS P 254 " --> pdb=" O LYS P 250 " (cutoff:3.500A) Processing helix chain 'P' and resid 262 through 281 removed outlier: 3.543A pdb=" N GLY P 280 " --> pdb=" O VAL P 276 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASN P 281 " --> pdb=" O LEU P 277 " (cutoff:3.500A) Processing helix chain 'P' and resid 296 through 307 removed outlier: 4.560A pdb=" N LEU P 300 " --> pdb=" O THR P 296 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N TYR P 302 " --> pdb=" O ASN P 298 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ARG P 305 " --> pdb=" O LYS P 301 " (cutoff:3.500A) Processing helix chain 'P' and resid 310 through 318 Processing helix chain 'P' and resid 335 through 367 removed outlier: 3.534A pdb=" N SER P 365 " --> pdb=" O LYS P 361 " (cutoff:3.500A) Processing helix chain 'P' and resid 397 through 430 removed outlier: 3.739A pdb=" N GLU P 425 " --> pdb=" O SER P 421 " (cutoff:3.500A) Processing helix chain 'P' and resid 440 through 450 removed outlier: 4.432A pdb=" N ILE P 444 " --> pdb=" O ASN P 440 " (cutoff:3.500A) Processing helix chain 'P' and resid 454 through 463 Processing helix chain 'P' and resid 470 through 482 Processing helix chain 'P' and resid 497 through 501 removed outlier: 3.762A pdb=" N LYS P 500 " --> pdb=" O LYS P 497 " (cutoff:3.500A) Processing helix chain 'P' and resid 522 through 528 Processing helix chain 'P' and resid 532 through 540 Processing helix chain 'P' and resid 544 through 551 removed outlier: 3.528A pdb=" N GLN P 549 " --> pdb=" O PRO P 545 " (cutoff:3.500A) Processing helix chain 'P' and resid 552 through 558 Processing helix chain 'P' and resid 564 through 583 Processing helix chain 'P' and resid 603 through 614 removed outlier: 4.191A pdb=" N HIS P 609 " --> pdb=" O VAL P 605 " (cutoff:3.500A) Processing helix chain 'P' and resid 615 through 625 Processing helix chain 'P' and resid 633 through 641 Processing helix chain 'P' and resid 644 through 648 Processing helix chain 'P' and resid 654 through 666 removed outlier: 4.102A pdb=" N ARG P 664 " --> pdb=" O ALA P 660 " (cutoff:3.500A) Processing helix chain 'P' and resid 684 through 719 removed outlier: 4.088A pdb=" N LEU P 688 " --> pdb=" O PHE P 684 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N GLN P 700 " --> pdb=" O GLU P 696 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N SER P 701 " --> pdb=" O VAL P 697 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N TRP P 715 " --> pdb=" O ARG P 711 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N ARG P 716 " --> pdb=" O GLY P 712 " (cutoff:3.500A) Processing helix chain 'R' and resid 6 through 22 removed outlier: 3.868A pdb=" N LEU R 19 " --> pdb=" O GLU R 15 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N PHE R 20 " --> pdb=" O ALA R 16 " (cutoff:3.500A) Processing helix chain 'R' and resid 31 through 40 removed outlier: 4.102A pdb=" N THR R 35 " --> pdb=" O LYS R 31 " (cutoff:3.500A) Processing helix chain 'R' and resid 45 through 54 Processing helix chain 'R' and resid 55 through 60 removed outlier: 5.202A pdb=" N ALA R 58 " --> pdb=" O GLU R 55 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N ASP R 59 " --> pdb=" O VAL R 56 " (cutoff:3.500A) Processing helix chain 'R' and resid 66 through 77 Processing helix chain 'R' and resid 82 through 94 removed outlier: 3.768A pdb=" N PHE R 93 " --> pdb=" O ALA R 89 " (cutoff:3.500A) Processing helix chain 'R' and resid 103 through 113 Processing helix chain 'R' and resid 118 through 130 removed outlier: 4.037A pdb=" N GLU R 128 " --> pdb=" O GLU R 124 " (cutoff:3.500A) Processing helix chain 'R' and resid 139 through 147 removed outlier: 3.669A pdb=" N GLN R 144 " --> pdb=" O GLU R 140 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'B' and resid 29 through 32 removed outlier: 6.602A pdb=" N LEU B 8 " --> pdb=" O LEU B 104 " (cutoff:3.500A) removed outlier: 8.262A pdb=" N THR B 106 " --> pdb=" O LEU B 8 " (cutoff:3.500A) removed outlier: 7.971A pdb=" N CYS B 10 " --> pdb=" O THR B 106 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 53 through 54 Processing sheet with id=AA3, first strand: chain 'B' and resid 71 through 72 Processing sheet with id=AA4, first strand: chain 'B' and resid 169 through 170 Processing sheet with id=AA5, first strand: chain 'B' and resid 169 through 170 removed outlier: 6.418A pdb=" N ASN B 297 " --> pdb=" O ILE B 330 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 238 through 241 Processing sheet with id=AA7, first strand: chain 'C' and resid 29 through 32 removed outlier: 6.646A pdb=" N LEU C 8 " --> pdb=" O LEU C 104 " (cutoff:3.500A) removed outlier: 8.604A pdb=" N THR C 106 " --> pdb=" O LEU C 8 " (cutoff:3.500A) removed outlier: 8.329A pdb=" N CYS C 10 " --> pdb=" O THR C 106 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 53 through 54 Processing sheet with id=AA9, first strand: chain 'C' and resid 71 through 72 Processing sheet with id=AB1, first strand: chain 'C' and resid 169 through 170 Processing sheet with id=AB2, first strand: chain 'C' and resid 169 through 170 removed outlier: 6.387A pdb=" N ILE C 151 " --> pdb=" O VAL C 298 " (cutoff:3.500A) removed outlier: 7.737A pdb=" N SER C 300 " --> pdb=" O ILE C 151 " (cutoff:3.500A) removed outlier: 6.388A pdb=" N LEU C 153 " --> pdb=" O SER C 300 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N ASN C 297 " --> pdb=" O ILE C 330 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 238 through 241 Processing sheet with id=AB4, first strand: chain 'D' and resid 29 through 32 Processing sheet with id=AB5, first strand: chain 'D' and resid 53 through 54 Processing sheet with id=AB6, first strand: chain 'D' and resid 71 through 72 Processing sheet with id=AB7, first strand: chain 'D' and resid 169 through 170 Processing sheet with id=AB8, first strand: chain 'D' and resid 169 through 170 removed outlier: 4.058A pdb=" N HIS D 161 " --> pdb=" O ASP D 154 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N ASN D 297 " --> pdb=" O ILE D 330 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'D' and resid 238 through 241 Processing sheet with id=AC1, first strand: chain 'P' and resid 42 through 45 removed outlier: 6.584A pdb=" N LEU P 49 " --> pdb=" O ARG P 589 " (cutoff:3.500A) removed outlier: 7.808A pdb=" N ILE P 591 " --> pdb=" O LEU P 49 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N SER P 51 " --> pdb=" O ILE P 591 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA P 100 " --> pdb=" O ALA P 586 " (cutoff:3.500A) removed outlier: 7.751A pdb=" N ILE P 588 " --> pdb=" O ALA P 100 " (cutoff:3.500A) removed outlier: 6.037A pdb=" N MET P 102 " --> pdb=" O ILE P 588 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N CYS P 590 " --> pdb=" O MET P 102 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N SER P 104 " --> pdb=" O CYS P 590 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N LYS P 165 " --> pdb=" O ASP P 386 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLY P 179 " --> pdb=" O GLN P 170 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ASP P 172 " --> pdb=" O PRO P 177 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'P' and resid 151 through 152 Processing sheet with id=AC3, first strand: chain 'P' and resid 284 through 286 Processing sheet with id=AC4, first strand: chain 'P' and resid 320 through 325 Processing sheet with id=AC5, first strand: chain 'P' and resid 488 through 490 Processing sheet with id=AC6, first strand: chain 'P' and resid 629 through 632 Processing sheet with id=AC7, first strand: chain 'R' and resid 27 through 29 Processing sheet with id=AC8, first strand: chain 'R' and resid 100 through 102 787 hydrogen bonds defined for protein. 2088 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: 3.29 Time building geometry restraints manager: 2.01 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 5017 1.34 - 1.47: 3391 1.47 - 1.60: 7503 1.60 - 1.73: 0 1.73 - 1.86: 161 Bond restraints: 16072 Sorted by residual: bond pdb=" C4 ADP D 401 " pdb=" C5 ADP D 401 " ideal model delta sigma weight residual 1.490 1.346 0.144 2.00e-02 2.50e+03 5.21e+01 bond pdb=" C4 ADP B 401 " pdb=" C5 ADP B 401 " ideal model delta sigma weight residual 1.490 1.348 0.142 2.00e-02 2.50e+03 5.08e+01 bond pdb=" C4 ADP C 401 " pdb=" C5 ADP C 401 " ideal model delta sigma weight residual 1.490 1.348 0.142 2.00e-02 2.50e+03 5.02e+01 bond pdb=" C5 ADP B 401 " pdb=" C6 ADP B 401 " ideal model delta sigma weight residual 1.490 1.383 0.107 2.00e-02 2.50e+03 2.88e+01 bond pdb=" C5 ADP C 401 " pdb=" C6 ADP C 401 " ideal model delta sigma weight residual 1.490 1.388 0.102 2.00e-02 2.50e+03 2.61e+01 ... (remaining 16067 not shown) Histogram of bond angle deviations from ideal: 0.00 - 4.37: 21229 4.37 - 8.75: 498 8.75 - 13.12: 13 13.12 - 17.50: 4 17.50 - 21.87: 2 Bond angle restraints: 21746 Sorted by residual: angle pdb=" CA ASP C 288 " pdb=" CB ASP C 288 " pdb=" CG ASP C 288 " ideal model delta sigma weight residual 112.60 120.78 -8.18 1.00e+00 1.00e+00 6.69e+01 angle pdb=" O2B ADP D 401 " pdb=" PB ADP D 401 " pdb=" O3B ADP D 401 " ideal model delta sigma weight residual 119.90 98.03 21.87 3.00e+00 1.11e-01 5.31e+01 angle pdb=" CA ASP C 25 " pdb=" CB ASP C 25 " pdb=" CG ASP C 25 " ideal model delta sigma weight residual 112.60 119.49 -6.89 1.00e+00 1.00e+00 4.74e+01 angle pdb=" O2B ADP B 401 " pdb=" PB ADP B 401 " pdb=" O3B ADP B 401 " ideal model delta sigma weight residual 119.90 100.12 19.78 3.00e+00 1.11e-01 4.35e+01 angle pdb=" C LEU P 19 " pdb=" CA LEU P 19 " pdb=" CB LEU P 19 " ideal model delta sigma weight residual 110.26 119.42 -9.16 1.50e+00 4.44e-01 3.73e+01 ... (remaining 21741 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 25.17: 9256 25.17 - 50.35: 393 50.35 - 75.52: 60 75.52 - 100.69: 13 100.69 - 125.86: 4 Dihedral angle restraints: 9726 sinusoidal: 3997 harmonic: 5729 Sorted by residual: dihedral pdb=" C5' ADP D 401 " pdb=" O5' ADP D 401 " pdb=" PA ADP D 401 " pdb=" O2A ADP D 401 " ideal model delta sinusoidal sigma weight residual -60.00 65.87 -125.86 1 2.00e+01 2.50e-03 3.81e+01 dihedral pdb=" O1B ADP B 401 " pdb=" O3A ADP B 401 " pdb=" PB ADP B 401 " pdb=" PA ADP B 401 " ideal model delta sinusoidal sigma weight residual -60.00 -178.31 118.30 1 2.00e+01 2.50e-03 3.54e+01 dihedral pdb=" C5' ADP C 401 " pdb=" O5' ADP C 401 " pdb=" PA ADP C 401 " pdb=" O2A ADP C 401 " ideal model delta sinusoidal sigma weight residual -60.00 57.69 -117.69 1 2.00e+01 2.50e-03 3.52e+01 ... (remaining 9723 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.103: 1754 0.103 - 0.207: 545 0.207 - 0.310: 81 0.310 - 0.414: 10 0.414 - 0.517: 4 Chirality restraints: 2394 Sorted by residual: chirality pdb=" CA SER B 14 " pdb=" N SER B 14 " pdb=" C SER B 14 " pdb=" CB SER B 14 " both_signs ideal model delta sigma weight residual False 2.51 1.99 0.52 2.00e-01 2.50e+01 6.69e+00 chirality pdb=" CA MET C 283 " pdb=" N MET C 283 " pdb=" C MET C 283 " pdb=" CB MET C 283 " both_signs ideal model delta sigma weight residual False 2.51 2.01 0.50 2.00e-01 2.50e+01 6.33e+00 chirality pdb=" CA LYS P 483 " pdb=" N LYS P 483 " pdb=" C LYS P 483 " pdb=" CB LYS P 483 " both_signs ideal model delta sigma weight residual False 2.51 2.03 0.48 2.00e-01 2.50e+01 5.79e+00 ... (remaining 2391 not shown) Planarity restraints: 2808 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP D 340 " 0.224 2.00e-02 2.50e+03 1.12e-01 3.13e+02 pdb=" CG TRP D 340 " -0.046 2.00e-02 2.50e+03 pdb=" CD1 TRP D 340 " -0.079 2.00e-02 2.50e+03 pdb=" CD2 TRP D 340 " -0.082 2.00e-02 2.50e+03 pdb=" NE1 TRP D 340 " -0.060 2.00e-02 2.50e+03 pdb=" CE2 TRP D 340 " 0.003 2.00e-02 2.50e+03 pdb=" CE3 TRP D 340 " -0.137 2.00e-02 2.50e+03 pdb=" CZ2 TRP D 340 " 0.137 2.00e-02 2.50e+03 pdb=" CZ3 TRP D 340 " -0.075 2.00e-02 2.50e+03 pdb=" CH2 TRP D 340 " 0.116 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP B 340 " 0.202 2.00e-02 2.50e+03 1.05e-01 2.77e+02 pdb=" CG TRP B 340 " -0.024 2.00e-02 2.50e+03 pdb=" CD1 TRP B 340 " -0.066 2.00e-02 2.50e+03 pdb=" CD2 TRP B 340 " -0.087 2.00e-02 2.50e+03 pdb=" NE1 TRP B 340 " -0.072 2.00e-02 2.50e+03 pdb=" CE2 TRP B 340 " -0.003 2.00e-02 2.50e+03 pdb=" CE3 TRP B 340 " -0.139 2.00e-02 2.50e+03 pdb=" CZ2 TRP B 340 " 0.134 2.00e-02 2.50e+03 pdb=" CZ3 TRP B 340 " -0.055 2.00e-02 2.50e+03 pdb=" CH2 TRP B 340 " 0.109 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR C 337 " -0.203 2.00e-02 2.50e+03 1.08e-01 2.33e+02 pdb=" CG TYR C 337 " 0.064 2.00e-02 2.50e+03 pdb=" CD1 TYR C 337 " 0.109 2.00e-02 2.50e+03 pdb=" CD2 TYR C 337 " 0.086 2.00e-02 2.50e+03 pdb=" CE1 TYR C 337 " 0.045 2.00e-02 2.50e+03 pdb=" CE2 TYR C 337 " 0.062 2.00e-02 2.50e+03 pdb=" CZ TYR C 337 " -0.013 2.00e-02 2.50e+03 pdb=" OH TYR C 337 " -0.151 2.00e-02 2.50e+03 ... (remaining 2805 not shown) Histogram of nonbonded interaction distances: 1.86 - 2.47: 11 2.47 - 3.07: 9708 3.07 - 3.68: 23605 3.68 - 4.29: 36707 4.29 - 4.90: 61262 Nonbonded interactions: 131293 Sorted by model distance: nonbonded pdb=" O3B ADP B 401 " pdb="MG MG B 402 " model vdw 1.857 2.170 nonbonded pdb=" O3B ADP D 401 " pdb="MG MG D 402 " model vdw 1.868 2.170 nonbonded pdb=" O3B ADP C 401 " pdb="MG MG C 402 " model vdw 1.875 2.170 nonbonded pdb=" O GLY D 13 " pdb="MG MG D 402 " model vdw 1.901 2.170 nonbonded pdb=" O2B ADP D 401 " pdb="MG MG D 402 " model vdw 1.908 2.170 ... (remaining 131288 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 'B' selection = (chain 'C' and (resid 4 through 39 or resid 50 through 402)) selection = (chain 'D' and (resid 4 through 39 or resid 50 through 402)) } 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 individual isotropic 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: 5.300 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.020 Extract box with map and model: 0.230 Check model and map are aligned: 0.050 Set scattering table: 0.060 Process input model: 17.540 Find NCS groups from input model: 0.190 Set up NCS constraints: 0.030 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: 0.000 Load rotamer database and sin/cos tables:6.670 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 30.100 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6642 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 : 0.013 0.144 16072 Z= 0.767 Angle : 1.904 21.871 21746 Z= 1.258 Chirality : 0.098 0.517 2394 Planarity : 0.019 0.283 2808 Dihedral : 14.646 125.862 6042 Min Nonbonded Distance : 1.857 Molprobity Statistics. All-atom Clashscore : 0.38 Ramachandran Plot: Outliers : 0.31 % Allowed : 4.44 % Favored : 95.26 % Rotamer: Outliers : 2.30 % Allowed : 4.19 % Favored : 93.51 % Cbeta Deviations : 0.43 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.05 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -2.20 (0.17), residues: 1960 helix: -2.35 (0.13), residues: 932 sheet: -0.77 (0.32), residues: 243 loop : -0.16 (0.22), residues: 785 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.016 0.002 ARG C 116 TYR 0.203 0.025 TYR C 337 PHE 0.071 0.013 PHE D 21 TRP 0.224 0.031 TRP D 340 HIS 0.013 0.004 HIS P 609 Details of bonding type rmsd covalent geometry : bond 0.01252 (16072) covalent geometry : angle 1.90376 (21746) hydrogen bonds : bond 0.18375 ( 781) hydrogen bonds : angle 7.95682 ( 2088) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 412 residues out of total 1694 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 373 time to evaluate : 0.713 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 51 ASP cc_start: 0.6685 (m-30) cc_final: 0.5616 (p0) REVERT: B 59 GLN cc_start: 0.7340 (tt0) cc_final: 0.6617 (mm110) REVERT: B 91 TYR cc_start: 0.6527 (m-80) cc_final: 0.5996 (t80) REVERT: B 118 LYS cc_start: 0.7177 (tttt) cc_final: 0.6973 (mmmm) REVERT: B 119 MET cc_start: 0.7796 (mtt) cc_final: 0.7477 (mtp) REVERT: B 123 MET cc_start: 0.8362 (mmp) cc_final: 0.7987 (mpm) REVERT: B 128 ASN cc_start: 0.8119 (m-40) cc_final: 0.7556 (t0) REVERT: B 132 MET cc_start: 0.8299 (ppp) cc_final: 0.7710 (ppp) REVERT: B 137 GLN cc_start: 0.7724 (mt0) cc_final: 0.7291 (mt0) REVERT: B 208 ILE cc_start: 0.6217 (mt) cc_final: 0.5909 (mp) REVERT: B 221 LEU cc_start: 0.7994 (tp) cc_final: 0.7741 (mt) REVERT: B 227 MET cc_start: 0.7111 (mmm) cc_final: 0.6791 (mmt) REVERT: B 238 LYS cc_start: 0.6807 (mmtt) cc_final: 0.6044 (tttt) REVERT: B 246 GLN cc_start: 0.5744 (mt0) cc_final: 0.5533 (mt0) REVERT: B 250 ILE cc_start: 0.6619 (mt) cc_final: 0.6335 (mp) REVERT: B 291 LYS cc_start: 0.8703 (tttt) cc_final: 0.8394 (ttmm) REVERT: C 51 ASP cc_start: 0.7507 (p0) cc_final: 0.7268 (p0) REVERT: C 56 ASP cc_start: 0.7798 (m-30) cc_final: 0.7540 (m-30) REVERT: C 95 ARG cc_start: 0.7353 (mtp85) cc_final: 0.6795 (mmp-170) REVERT: C 132 MET cc_start: 0.6908 (tmm) cc_final: 0.6587 (ppp) REVERT: C 210 ARG cc_start: 0.6720 (ttp-170) cc_final: 0.6337 (ttp-110) REVERT: C 214 GLU cc_start: 0.6990 (mt-10) cc_final: 0.6641 (mt-10) REVERT: C 221 LEU cc_start: 0.8214 (tp) cc_final: 0.7825 (tm) REVERT: C 225 ASN cc_start: 0.6382 (t0) cc_final: 0.6003 (t0) REVERT: C 241 GLU cc_start: 0.7365 (tt0) cc_final: 0.6950 (tt0) REVERT: C 290 ARG cc_start: 0.4949 (OUTLIER) cc_final: 0.3383 (ttp-170) REVERT: C 292 ASP cc_start: 0.7471 (m-30) cc_final: 0.6987 (m-30) REVERT: C 316 GLU cc_start: 0.7269 (mm-30) cc_final: 0.7022 (mm-30) REVERT: C 325 MET cc_start: 0.6926 (mmp) cc_final: 0.6713 (mmm) REVERT: C 328 LYS cc_start: 0.7311 (ttmt) cc_final: 0.7022 (ttpt) REVERT: C 363 ASP cc_start: 0.8572 (m-30) cc_final: 0.8321 (m-30) REVERT: D 25 ASP cc_start: 0.7378 (m-30) cc_final: 0.6356 (p0) REVERT: D 57 GLU cc_start: 0.6914 (mm-30) cc_final: 0.6539 (mt-10) REVERT: D 75 ILE cc_start: 0.6943 (mt) cc_final: 0.6685 (mp) REVERT: D 80 ASP cc_start: 0.7297 (m-30) cc_final: 0.6441 (m-30) REVERT: D 81 ASP cc_start: 0.7907 (m-30) cc_final: 0.7448 (m-30) REVERT: D 107 GLU cc_start: 0.8239 (OUTLIER) cc_final: 0.7895 (pt0) REVERT: D 119 MET cc_start: 0.7543 (mtm) cc_final: 0.7238 (mtm) REVERT: D 121 GLN cc_start: 0.7511 (tt0) cc_final: 0.7206 (tt0) REVERT: D 132 MET cc_start: 0.7880 (ppp) cc_final: 0.7472 (ppp) REVERT: D 176 MET cc_start: 0.6700 (mtt) cc_final: 0.6475 (mtp) REVERT: D 187 ASP cc_start: 0.7921 (m-30) cc_final: 0.7658 (m-30) REVERT: D 225 ASN cc_start: 0.7168 (t0) cc_final: 0.6879 (t0) REVERT: D 238 LYS cc_start: 0.7928 (mmtt) cc_final: 0.7252 (mtpt) REVERT: D 270 GLU cc_start: 0.6883 (tt0) cc_final: 0.6126 (mp0) REVERT: D 286 ASP cc_start: 0.6251 (OUTLIER) cc_final: 0.5530 (t0) REVERT: D 287 ILE cc_start: 0.6830 (tt) cc_final: 0.6515 (tp) REVERT: D 305 MET cc_start: 0.7987 (mmm) cc_final: 0.7287 (mmt) REVERT: D 326 LYS cc_start: 0.7499 (tppp) cc_final: 0.7070 (tptt) REVERT: D 328 LYS cc_start: 0.7412 (mttt) cc_final: 0.6773 (mtpp) REVERT: D 354 GLN cc_start: 0.7678 (pt0) cc_final: 0.6855 (pp30) REVERT: P 11 VAL cc_start: 0.7399 (OUTLIER) cc_final: 0.6802 (m) REVERT: P 19 LEU cc_start: 0.6621 (OUTLIER) cc_final: 0.6358 (pt) REVERT: P 37 ARG cc_start: 0.7253 (ttm110) cc_final: 0.7015 (ttp80) REVERT: P 52 VAL cc_start: 0.8175 (p) cc_final: 0.7912 (t) REVERT: P 66 MET cc_start: 0.7897 (mtt) cc_final: 0.6889 (mtt) REVERT: P 116 LYS cc_start: 0.7956 (ttpp) cc_final: 0.7464 (tptt) REVERT: P 156 ARG cc_start: 0.7793 (tpp80) cc_final: 0.6617 (tmt170) REVERT: P 183 LEU cc_start: 0.8119 (OUTLIER) cc_final: 0.7712 (tt) REVERT: P 237 CYS cc_start: 0.6619 (t) cc_final: 0.6130 (t) REVERT: P 258 VAL cc_start: 0.7504 (t) cc_final: 0.7235 (m) REVERT: P 259 ILE cc_start: 0.7068 (mm) cc_final: 0.6730 (mm) REVERT: P 272 ILE cc_start: 0.7985 (mm) cc_final: 0.7784 (mm) REVERT: P 316 GLU cc_start: 0.7671 (tt0) cc_final: 0.7381 (tp30) REVERT: P 394 GLN cc_start: 0.8081 (mp10) cc_final: 0.7878 (mp10) REVERT: P 442 LYS cc_start: 0.8200 (tptp) cc_final: 0.7224 (ptpp) REVERT: P 446 ASP cc_start: 0.7509 (m-30) cc_final: 0.7226 (m-30) REVERT: P 460 ASP cc_start: 0.7042 (t70) cc_final: 0.6706 (t70) REVERT: P 525 ASP cc_start: 0.7746 (m-30) cc_final: 0.7399 (t70) REVERT: P 537 GLU cc_start: 0.7546 (tt0) cc_final: 0.7311 (pt0) REVERT: P 553 LYS cc_start: 0.7833 (mmtm) cc_final: 0.7061 (mppt) REVERT: P 563 GLU cc_start: 0.7486 (mt-10) cc_final: 0.7180 (mt-10) REVERT: P 597 LYS cc_start: 0.7621 (mttt) cc_final: 0.7144 (tttp) REVERT: P 598 GLN cc_start: 0.7546 (tt0) cc_final: 0.7193 (tm-30) outliers start: 39 outliers final: 12 residues processed: 399 average time/residue: 0.7425 time to fit residues: 322.2740 Evaluate side-chains 261 residues out of total 1694 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 243 time to evaluate : 0.565 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 180 LEU Chi-restraints excluded: chain B residue 248 ILE Chi-restraints excluded: chain C residue 25 ASP Chi-restraints excluded: chain C residue 287 ILE Chi-restraints excluded: chain C residue 288 ASP Chi-restraints excluded: chain C residue 290 ARG Chi-restraints excluded: chain C residue 370 VAL Chi-restraints excluded: chain D residue 43 VAL Chi-restraints excluded: chain D residue 107 GLU Chi-restraints excluded: chain D residue 142 LEU Chi-restraints excluded: chain D residue 286 ASP Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain P residue 11 VAL Chi-restraints excluded: chain P residue 19 LEU Chi-restraints excluded: chain P residue 183 LEU Chi-restraints excluded: chain P residue 323 ILE Chi-restraints excluded: chain P residue 687 THR Chi-restraints excluded: chain R residue 45 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 196 random chunks: chunk 98 optimal weight: 0.0980 chunk 194 optimal weight: 2.9990 chunk 107 optimal weight: 0.6980 chunk 10 optimal weight: 0.5980 chunk 66 optimal weight: 0.5980 chunk 130 optimal weight: 0.5980 chunk 124 optimal weight: 0.5980 chunk 103 optimal weight: 0.8980 chunk 77 optimal weight: 0.5980 chunk 122 optimal weight: 0.0270 chunk 91 optimal weight: 0.5980 overall best weight: 0.3838 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 59 GLN B 314 GLN P 157 ASN P 227 GLN P 487 HIS P 511 HIS ** P 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 108 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3963 r_free = 0.3963 target = 0.153050 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3643 r_free = 0.3643 target = 0.124324 restraints weight = 22695.645| |-----------------------------------------------------------------------------| r_work (start): 0.3672 rms_B_bonded: 2.07 r_work: 0.3585 rms_B_bonded: 2.58 restraints_weight: 0.5000 r_work: 0.3479 rms_B_bonded: 4.34 restraints_weight: 0.2500 r_work (final): 0.3479 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7421 moved from start: 0.2419 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.093 16072 Z= 0.158 Angle : 0.698 9.768 21746 Z= 0.360 Chirality : 0.046 0.197 2394 Planarity : 0.005 0.048 2808 Dihedral : 8.788 114.023 2230 Min Nonbonded Distance : 1.883 Molprobity Statistics. All-atom Clashscore : 4.73 Ramachandran Plot: Outliers : 0.10 % Allowed : 2.35 % Favored : 97.55 % Rotamer: Outliers : 3.66 % Allowed : 11.45 % Favored : 84.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.05 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.39 (0.19), residues: 1960 helix: -0.54 (0.16), residues: 946 sheet: -0.33 (0.31), residues: 251 loop : 0.48 (0.24), residues: 763 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG P 97 TYR 0.030 0.002 TYR P 629 PHE 0.042 0.002 PHE P 713 TRP 0.022 0.002 TRP D 340 HIS 0.010 0.002 HIS R 108 Details of bonding type rmsd covalent geometry : bond 0.00355 (16072) covalent geometry : angle 0.69830 (21746) hydrogen bonds : bond 0.04176 ( 781) hydrogen bonds : angle 5.23699 ( 2088) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 321 residues out of total 1694 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 259 time to evaluate : 0.680 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: B 51 ASP cc_start: 0.6804 (m-30) cc_final: 0.6507 (p0) REVERT: B 59 GLN cc_start: 0.7970 (tt0) cc_final: 0.7650 (mm110) REVERT: B 91 TYR cc_start: 0.7005 (m-80) cc_final: 0.6448 (t80) REVERT: B 95 ARG cc_start: 0.8354 (ttp80) cc_final: 0.8055 (mtp85) REVERT: B 119 MET cc_start: 0.8422 (mtt) cc_final: 0.8143 (mtp) REVERT: B 122 ILE cc_start: 0.7916 (mt) cc_final: 0.7713 (mp) REVERT: B 137 GLN cc_start: 0.7939 (mt0) cc_final: 0.7649 (mt0) REVERT: B 206 ARG cc_start: 0.7330 (ttp-110) cc_final: 0.6862 (mmm160) REVERT: B 221 LEU cc_start: 0.8165 (tp) cc_final: 0.7938 (mt) REVERT: B 238 LYS cc_start: 0.7713 (mmtt) cc_final: 0.7398 (mttt) REVERT: B 323 SER cc_start: 0.8413 (OUTLIER) cc_final: 0.8051 (t) REVERT: B 360 GLN cc_start: 0.7941 (tm-30) cc_final: 0.7396 (pm20) REVERT: B 363 ASP cc_start: 0.7540 (m-30) cc_final: 0.7327 (m-30) REVERT: C 95 ARG cc_start: 0.7599 (mtp85) cc_final: 0.7009 (mmp-170) REVERT: C 132 MET cc_start: 0.7072 (tmm) cc_final: 0.6869 (ppp) REVERT: C 192 ILE cc_start: 0.8071 (OUTLIER) cc_final: 0.7726 (mm) REVERT: C 206 ARG cc_start: 0.7696 (ttm110) cc_final: 0.7477 (mmm-85) REVERT: C 214 GLU cc_start: 0.7624 (mt-10) cc_final: 0.7350 (mt-10) REVERT: C 241 GLU cc_start: 0.7606 (tt0) cc_final: 0.7176 (tt0) REVERT: C 290 ARG cc_start: 0.5182 (OUTLIER) cc_final: 0.4527 (mtt180) REVERT: C 292 ASP cc_start: 0.8086 (m-30) cc_final: 0.7769 (m-30) REVERT: C 316 GLU cc_start: 0.7415 (mm-30) cc_final: 0.7199 (mm-30) REVERT: C 328 LYS cc_start: 0.7523 (ttmt) cc_final: 0.7038 (pttp) REVERT: D 25 ASP cc_start: 0.7636 (m-30) cc_final: 0.6804 (p0) REVERT: D 57 GLU cc_start: 0.7390 (mm-30) cc_final: 0.6843 (mt-10) REVERT: D 80 ASP cc_start: 0.7140 (m-30) cc_final: 0.6826 (m-30) REVERT: D 81 ASP cc_start: 0.8223 (m-30) cc_final: 0.7960 (m-30) REVERT: D 132 MET cc_start: 0.7921 (ppp) cc_final: 0.7550 (ppp) REVERT: D 225 ASN cc_start: 0.7411 (t0) cc_final: 0.6906 (t0) REVERT: D 305 MET cc_start: 0.8461 (mmm) cc_final: 0.7915 (mmt) REVERT: D 326 LYS cc_start: 0.7834 (tppp) cc_final: 0.7599 (tptt) REVERT: D 328 LYS cc_start: 0.7868 (mttt) cc_final: 0.7469 (mtpp) REVERT: D 340 TRP cc_start: 0.7275 (t-100) cc_final: 0.6761 (t-100) REVERT: D 356 TRP cc_start: 0.8245 (OUTLIER) cc_final: 0.6487 (m-10) REVERT: D 372 ARG cc_start: 0.8350 (ttm-80) cc_final: 0.7883 (mtp180) REVERT: P 11 VAL cc_start: 0.7544 (OUTLIER) cc_final: 0.7339 (m) REVERT: P 37 ARG cc_start: 0.7434 (ttm110) cc_final: 0.7104 (ttp80) REVERT: P 64 GLN cc_start: 0.7206 (tp40) cc_final: 0.6865 (mp10) REVERT: P 66 MET cc_start: 0.7568 (mtt) cc_final: 0.7093 (mtt) REVERT: P 156 ARG cc_start: 0.7750 (tpp80) cc_final: 0.6465 (tmt170) REVERT: P 183 LEU cc_start: 0.7955 (OUTLIER) cc_final: 0.7426 (tt) REVERT: P 233 VAL cc_start: 0.8083 (p) cc_final: 0.7771 (m) REVERT: P 258 VAL cc_start: 0.7217 (t) cc_final: 0.6910 (m) REVERT: P 259 ILE cc_start: 0.7042 (mm) cc_final: 0.6777 (mm) REVERT: P 316 GLU cc_start: 0.7822 (tt0) cc_final: 0.7479 (tp30) REVERT: P 442 LYS cc_start: 0.8118 (tptp) cc_final: 0.6994 (ptpp) REVERT: P 446 ASP cc_start: 0.7271 (m-30) cc_final: 0.6852 (m-30) REVERT: P 460 ASP cc_start: 0.6763 (t70) cc_final: 0.6503 (t70) REVERT: P 515 GLU cc_start: 0.8190 (mt-10) cc_final: 0.7980 (mt-10) REVERT: P 525 ASP cc_start: 0.7707 (m-30) cc_final: 0.7335 (t70) REVERT: P 553 LYS cc_start: 0.7416 (mmtm) cc_final: 0.6970 (mppt) REVERT: P 563 GLU cc_start: 0.7438 (mt-10) cc_final: 0.6794 (mt-10) REVERT: P 597 LYS cc_start: 0.7754 (mttt) cc_final: 0.7280 (tttp) REVERT: P 598 GLN cc_start: 0.7682 (tt0) cc_final: 0.7406 (tt0) REVERT: P 601 ARG cc_start: 0.7429 (ttp80) cc_final: 0.6897 (ttp80) REVERT: R 52 MET cc_start: 0.8833 (ttt) cc_final: 0.8268 (ttt) REVERT: R 83 GLU cc_start: 0.7562 (OUTLIER) cc_final: 0.7304 (tm-30) REVERT: R 91 ARG cc_start: 0.6217 (tpp80) cc_final: 0.5709 (mmm160) REVERT: R 142 PHE cc_start: 0.7999 (t80) cc_final: 0.7683 (t80) REVERT: R 145 MET cc_start: 0.7974 (tmm) cc_final: 0.7750 (tmt) outliers start: 62 outliers final: 21 residues processed: 295 average time/residue: 0.7219 time to fit residues: 233.3319 Evaluate side-chains 245 residues out of total 1694 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 217 time to evaluate : 0.665 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 121 GLN Chi-restraints excluded: chain B residue 323 SER Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 192 ILE Chi-restraints excluded: chain C residue 287 ILE Chi-restraints excluded: chain C residue 288 ASP Chi-restraints excluded: chain C residue 290 ARG Chi-restraints excluded: chain C residue 370 VAL Chi-restraints excluded: chain D residue 43 VAL Chi-restraints excluded: chain D residue 106 THR Chi-restraints excluded: chain D residue 107 GLU Chi-restraints excluded: chain D residue 142 LEU Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 356 TRP Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain P residue 11 VAL Chi-restraints excluded: chain P residue 57 ASP Chi-restraints excluded: chain P residue 60 ILE Chi-restraints excluded: chain P residue 107 SER Chi-restraints excluded: chain P residue 112 THR Chi-restraints excluded: chain P residue 183 LEU Chi-restraints excluded: chain P residue 293 GLN Chi-restraints excluded: chain P residue 323 ILE Chi-restraints excluded: chain P residue 379 THR Chi-restraints excluded: chain P residue 578 GLU Chi-restraints excluded: chain P residue 605 VAL Chi-restraints excluded: chain P residue 687 THR Chi-restraints excluded: chain R residue 83 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 196 random chunks: chunk 99 optimal weight: 0.1980 chunk 100 optimal weight: 0.5980 chunk 143 optimal weight: 0.5980 chunk 4 optimal weight: 0.0030 chunk 49 optimal weight: 0.9990 chunk 85 optimal weight: 0.8980 chunk 89 optimal weight: 0.2980 chunk 98 optimal weight: 0.0980 chunk 82 optimal weight: 0.9990 chunk 69 optimal weight: 0.3980 chunk 57 optimal weight: 0.9990 overall best weight: 0.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 225 ASN P 227 GLN P 395 HIS P 638 GLN R 112 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3965 r_free = 0.3965 target = 0.153558 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3647 r_free = 0.3647 target = 0.124707 restraints weight = 22872.580| |-----------------------------------------------------------------------------| r_work (start): 0.3651 rms_B_bonded: 2.09 r_work: 0.3561 rms_B_bonded: 2.63 restraints_weight: 0.5000 r_work: 0.3452 rms_B_bonded: 4.41 restraints_weight: 0.2500 r_work (final): 0.3452 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7374 moved from start: 0.2939 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 16072 Z= 0.117 Angle : 0.621 12.652 21746 Z= 0.313 Chirality : 0.042 0.166 2394 Planarity : 0.004 0.047 2808 Dihedral : 7.910 108.964 2219 Min Nonbonded Distance : 1.922 Molprobity Statistics. All-atom Clashscore : 5.24 Ramachandran Plot: Outliers : 0.10 % Allowed : 2.50 % Favored : 97.40 % Rotamer: Outliers : 3.54 % Allowed : 13.81 % Favored : 82.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.05 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.22 (0.19), residues: 1960 helix: 0.06 (0.17), residues: 953 sheet: -0.20 (0.32), residues: 259 loop : 0.74 (0.25), residues: 748 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG B 28 TYR 0.020 0.001 TYR P 629 PHE 0.044 0.002 PHE R 69 TRP 0.018 0.002 TRP D 340 HIS 0.005 0.001 HIS P 714 Details of bonding type rmsd covalent geometry : bond 0.00257 (16072) covalent geometry : angle 0.62142 (21746) hydrogen bonds : bond 0.03553 ( 781) hydrogen bonds : angle 4.82403 ( 2088) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 287 residues out of total 1694 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 60 poor density : 227 time to evaluate : 0.587 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: B 51 ASP cc_start: 0.6820 (m-30) cc_final: 0.6482 (p0) REVERT: B 59 GLN cc_start: 0.7863 (tt0) cc_final: 0.7584 (mm110) REVERT: B 91 TYR cc_start: 0.6986 (m-80) cc_final: 0.6382 (t80) REVERT: B 95 ARG cc_start: 0.8291 (ttp80) cc_final: 0.7981 (mtp85) REVERT: B 128 ASN cc_start: 0.8096 (m-40) cc_final: 0.7635 (t0) REVERT: B 137 GLN cc_start: 0.7876 (mt0) cc_final: 0.7612 (mt0) REVERT: B 221 LEU cc_start: 0.8072 (tp) cc_final: 0.7864 (mt) REVERT: B 238 LYS cc_start: 0.7499 (mmtt) cc_final: 0.7178 (mttt) REVERT: B 360 GLN cc_start: 0.8147 (tm-30) cc_final: 0.7546 (pm20) REVERT: C 95 ARG cc_start: 0.7600 (mtp85) cc_final: 0.6990 (mmp-170) REVERT: C 214 GLU cc_start: 0.7584 (mt-10) cc_final: 0.7259 (mt-10) REVERT: C 241 GLU cc_start: 0.7401 (tt0) cc_final: 0.7091 (tt0) REVERT: C 290 ARG cc_start: 0.5252 (OUTLIER) cc_final: 0.4748 (ttm170) REVERT: C 316 GLU cc_start: 0.7300 (mm-30) cc_final: 0.7038 (mm-30) REVERT: C 328 LYS cc_start: 0.7593 (ttmt) cc_final: 0.7142 (pttp) REVERT: D 25 ASP cc_start: 0.7593 (m-30) cc_final: 0.6812 (p0) REVERT: D 57 GLU cc_start: 0.7336 (mm-30) cc_final: 0.6809 (mt-10) REVERT: D 80 ASP cc_start: 0.7111 (m-30) cc_final: 0.6827 (m-30) REVERT: D 81 ASP cc_start: 0.8213 (m-30) cc_final: 0.7903 (m-30) REVERT: D 132 MET cc_start: 0.8030 (ppp) cc_final: 0.7716 (ppp) REVERT: D 178 LEU cc_start: 0.7404 (tp) cc_final: 0.6952 (tt) REVERT: D 225 ASN cc_start: 0.7351 (t0) cc_final: 0.6873 (t0) REVERT: D 238 LYS cc_start: 0.8005 (mmtt) cc_final: 0.7342 (ttpt) REVERT: D 305 MET cc_start: 0.8434 (mmm) cc_final: 0.7858 (mmt) REVERT: D 326 LYS cc_start: 0.7834 (tppp) cc_final: 0.7579 (tptt) REVERT: D 340 TRP cc_start: 0.7155 (t-100) cc_final: 0.6844 (t-100) REVERT: D 346 LEU cc_start: 0.3755 (mt) cc_final: 0.3366 (tm) REVERT: D 356 TRP cc_start: 0.8225 (OUTLIER) cc_final: 0.6450 (m-10) REVERT: D 372 ARG cc_start: 0.8329 (ttm-80) cc_final: 0.8110 (ttm170) REVERT: P 20 GLU cc_start: 0.7668 (OUTLIER) cc_final: 0.7413 (tt0) REVERT: P 37 ARG cc_start: 0.7352 (ttm110) cc_final: 0.7062 (ttp80) REVERT: P 97 ARG cc_start: 0.7509 (mtp-110) cc_final: 0.7249 (mtm110) REVERT: P 156 ARG cc_start: 0.7792 (tpp80) cc_final: 0.6474 (tmt170) REVERT: P 183 LEU cc_start: 0.8072 (OUTLIER) cc_final: 0.7583 (tt) REVERT: P 233 VAL cc_start: 0.8054 (p) cc_final: 0.7746 (t) REVERT: P 316 GLU cc_start: 0.7954 (tt0) cc_final: 0.7593 (tp30) REVERT: P 442 LYS cc_start: 0.8093 (tptp) cc_final: 0.7346 (ptpp) REVERT: P 460 ASP cc_start: 0.6859 (t70) cc_final: 0.6597 (t70) REVERT: P 492 LYS cc_start: 0.8427 (tttp) cc_final: 0.8154 (ttmp) REVERT: P 525 ASP cc_start: 0.7734 (m-30) cc_final: 0.7251 (t70) REVERT: P 553 LYS cc_start: 0.7451 (mmtm) cc_final: 0.7039 (mppt) REVERT: P 563 GLU cc_start: 0.7426 (mt-10) cc_final: 0.6896 (mt-10) REVERT: P 584 GLU cc_start: 0.5843 (OUTLIER) cc_final: 0.5510 (mt-10) REVERT: P 597 LYS cc_start: 0.7625 (mttt) cc_final: 0.7184 (ttmp) REVERT: P 598 GLN cc_start: 0.7610 (tt0) cc_final: 0.7377 (tm-30) REVERT: P 601 ARG cc_start: 0.7295 (ttp80) cc_final: 0.6629 (ttt90) REVERT: R 52 MET cc_start: 0.8880 (ttt) cc_final: 0.8564 (ttt) REVERT: R 83 GLU cc_start: 0.7586 (OUTLIER) cc_final: 0.7269 (tm-30) REVERT: R 91 ARG cc_start: 0.6083 (tpp80) cc_final: 0.5795 (ttp80) REVERT: R 110 MET cc_start: 0.7540 (mmt) cc_final: 0.7258 (mmm) REVERT: R 125 MET cc_start: 0.5594 (pp-130) cc_final: 0.5119 (ttt) REVERT: R 142 PHE cc_start: 0.7930 (t80) cc_final: 0.7697 (t80) outliers start: 60 outliers final: 24 residues processed: 268 average time/residue: 0.6958 time to fit residues: 203.8493 Evaluate side-chains 236 residues out of total 1694 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 206 time to evaluate : 0.636 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 121 GLN Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 287 ILE Chi-restraints excluded: chain C residue 288 ASP Chi-restraints excluded: chain C residue 290 ARG Chi-restraints excluded: chain C residue 370 VAL Chi-restraints excluded: chain D residue 107 GLU Chi-restraints excluded: chain D residue 142 LEU Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 356 TRP Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain P residue 11 VAL Chi-restraints excluded: chain P residue 20 GLU Chi-restraints excluded: chain P residue 60 ILE Chi-restraints excluded: chain P residue 72 VAL Chi-restraints excluded: chain P residue 112 THR Chi-restraints excluded: chain P residue 183 LEU Chi-restraints excluded: chain P residue 293 GLN Chi-restraints excluded: chain P residue 379 THR Chi-restraints excluded: chain P residue 444 ILE Chi-restraints excluded: chain P residue 578 GLU Chi-restraints excluded: chain P residue 584 GLU Chi-restraints excluded: chain P residue 605 VAL Chi-restraints excluded: chain P residue 687 THR Chi-restraints excluded: chain P residue 697 VAL Chi-restraints excluded: chain P residue 720 LEU Chi-restraints excluded: chain R residue 45 THR Chi-restraints excluded: chain R residue 83 GLU Chi-restraints excluded: chain R residue 137 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 196 random chunks: chunk 102 optimal weight: 1.9990 chunk 174 optimal weight: 2.9990 chunk 194 optimal weight: 10.0000 chunk 165 optimal weight: 0.0980 chunk 143 optimal weight: 0.8980 chunk 52 optimal weight: 0.7980 chunk 91 optimal weight: 0.9980 chunk 47 optimal weight: 1.9990 chunk 106 optimal weight: 0.9990 chunk 33 optimal weight: 1.9990 chunk 85 optimal weight: 0.9990 overall best weight: 0.7582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 173 HIS B 297 ASN C 314 GLN D 41 GLN P 203 HIS P 395 HIS ** P 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 108 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3930 r_free = 0.3930 target = 0.150128 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3601 r_free = 0.3601 target = 0.121099 restraints weight = 22804.602| |-----------------------------------------------------------------------------| r_work (start): 0.3597 rms_B_bonded: 2.05 r_work: 0.3508 rms_B_bonded: 2.55 restraints_weight: 0.5000 r_work: 0.3400 rms_B_bonded: 4.29 restraints_weight: 0.2500 r_work (final): 0.3400 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7449 moved from start: 0.3134 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.059 16072 Z= 0.207 Angle : 0.666 12.890 21746 Z= 0.333 Chirality : 0.045 0.186 2394 Planarity : 0.005 0.047 2808 Dihedral : 7.884 109.346 2216 Min Nonbonded Distance : 1.894 Molprobity Statistics. All-atom Clashscore : 5.59 Ramachandran Plot: Outliers : 0.10 % Allowed : 2.91 % Favored : 96.99 % Rotamer: Outliers : 4.25 % Allowed : 14.40 % Favored : 81.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.05 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.05 (0.19), residues: 1960 helix: -0.01 (0.17), residues: 955 sheet: -0.34 (0.32), residues: 248 loop : 0.55 (0.24), residues: 757 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG B 254 TYR 0.024 0.002 TYR P 629 PHE 0.034 0.002 PHE P 713 TRP 0.023 0.002 TRP D 340 HIS 0.009 0.001 HIS R 108 Details of bonding type rmsd covalent geometry : bond 0.00500 (16072) covalent geometry : angle 0.66619 (21746) hydrogen bonds : bond 0.03812 ( 781) hydrogen bonds : angle 4.87256 ( 2088) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 282 residues out of total 1694 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 72 poor density : 210 time to evaluate : 0.669 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 51 ASP cc_start: 0.6890 (m-30) cc_final: 0.6425 (p0) REVERT: B 59 GLN cc_start: 0.7881 (tt0) cc_final: 0.7588 (mm110) REVERT: B 91 TYR cc_start: 0.6956 (m-80) cc_final: 0.6392 (t80) REVERT: B 95 ARG cc_start: 0.8425 (ttp80) cc_final: 0.8019 (mtp85) REVERT: B 128 ASN cc_start: 0.8096 (m-40) cc_final: 0.7538 (t0) REVERT: B 132 MET cc_start: 0.8084 (ppp) cc_final: 0.7668 (ppp) REVERT: B 137 GLN cc_start: 0.7936 (mt0) cc_final: 0.7625 (mt0) REVERT: B 206 ARG cc_start: 0.7579 (ttp-110) cc_final: 0.6963 (mtp85) REVERT: B 238 LYS cc_start: 0.7827 (mmtt) cc_final: 0.7392 (mttt) REVERT: B 248 ILE cc_start: 0.7757 (pp) cc_final: 0.7309 (pt) REVERT: B 297 ASN cc_start: 0.7815 (OUTLIER) cc_final: 0.7544 (m-40) REVERT: B 323 SER cc_start: 0.8395 (OUTLIER) cc_final: 0.8028 (t) REVERT: B 360 GLN cc_start: 0.8173 (tm-30) cc_final: 0.7501 (pm20) REVERT: C 95 ARG cc_start: 0.7552 (mtp85) cc_final: 0.7003 (mmp-170) REVERT: C 122 ILE cc_start: 0.7274 (OUTLIER) cc_final: 0.6655 (mp) REVERT: C 132 MET cc_start: 0.7209 (ppp) cc_final: 0.6770 (ppp) REVERT: C 214 GLU cc_start: 0.7621 (mt-10) cc_final: 0.7319 (mt-10) REVERT: C 241 GLU cc_start: 0.7576 (tt0) cc_final: 0.7269 (tt0) REVERT: C 290 ARG cc_start: 0.5324 (OUTLIER) cc_final: 0.4750 (ttm170) REVERT: C 316 GLU cc_start: 0.7484 (mm-30) cc_final: 0.7232 (mm-30) REVERT: C 328 LYS cc_start: 0.7888 (ttmt) cc_final: 0.7318 (pttp) REVERT: D 25 ASP cc_start: 0.7712 (m-30) cc_final: 0.6968 (p0) REVERT: D 57 GLU cc_start: 0.7398 (mm-30) cc_final: 0.6849 (mt-10) REVERT: D 80 ASP cc_start: 0.7243 (m-30) cc_final: 0.6894 (m-30) REVERT: D 132 MET cc_start: 0.8045 (ppp) cc_final: 0.7793 (ppp) REVERT: D 225 ASN cc_start: 0.7478 (t0) cc_final: 0.7005 (t0) REVERT: D 276 GLU cc_start: 0.7775 (OUTLIER) cc_final: 0.7554 (tt0) REVERT: D 305 MET cc_start: 0.8361 (mmm) cc_final: 0.7879 (mmt) REVERT: D 356 TRP cc_start: 0.8281 (OUTLIER) cc_final: 0.6629 (m-90) REVERT: D 372 ARG cc_start: 0.8357 (ttm-80) cc_final: 0.8156 (ttm170) REVERT: P 11 VAL cc_start: 0.7688 (OUTLIER) cc_final: 0.7249 (m) REVERT: P 20 GLU cc_start: 0.7713 (OUTLIER) cc_final: 0.7489 (tt0) REVERT: P 37 ARG cc_start: 0.7392 (ttm110) cc_final: 0.7113 (ttp80) REVERT: P 156 ARG cc_start: 0.7846 (tpp80) cc_final: 0.6527 (tmt170) REVERT: P 157 ASN cc_start: 0.6819 (t0) cc_final: 0.6416 (t0) REVERT: P 183 LEU cc_start: 0.8164 (OUTLIER) cc_final: 0.7693 (tt) REVERT: P 316 GLU cc_start: 0.7942 (tt0) cc_final: 0.7630 (tp30) REVERT: P 442 LYS cc_start: 0.8283 (tptp) cc_final: 0.7584 (ptpp) REVERT: P 460 ASP cc_start: 0.6932 (t70) cc_final: 0.6650 (t70) REVERT: P 492 LYS cc_start: 0.8442 (tttp) cc_final: 0.8116 (tttp) REVERT: P 525 ASP cc_start: 0.7757 (m-30) cc_final: 0.7159 (OUTLIER) REVERT: P 553 LYS cc_start: 0.7491 (mmtm) cc_final: 0.7135 (mppt) REVERT: P 563 GLU cc_start: 0.7622 (mt-10) cc_final: 0.7155 (mt-10) REVERT: P 571 MET cc_start: 0.7038 (OUTLIER) cc_final: 0.5841 (mpm) REVERT: P 597 LYS cc_start: 0.7683 (mttt) cc_final: 0.7296 (ttmt) REVERT: P 601 ARG cc_start: 0.7281 (ttp80) cc_final: 0.6957 (ttp80) REVERT: R 52 MET cc_start: 0.8910 (ttt) cc_final: 0.8598 (ttt) REVERT: R 91 ARG cc_start: 0.6171 (tpp80) cc_final: 0.5726 (mmm160) outliers start: 72 outliers final: 34 residues processed: 260 average time/residue: 0.7023 time to fit residues: 200.1669 Evaluate side-chains 247 residues out of total 1694 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 204 time to evaluate : 0.636 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 64 ILE Chi-restraints excluded: chain B residue 68 LYS Chi-restraints excluded: chain B residue 186 THR Chi-restraints excluded: chain B residue 247 VAL Chi-restraints excluded: chain B residue 297 ASN Chi-restraints excluded: chain B residue 323 SER Chi-restraints excluded: chain B residue 329 ILE Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 122 ILE Chi-restraints excluded: chain C residue 192 ILE Chi-restraints excluded: chain C residue 287 ILE Chi-restraints excluded: chain C residue 288 ASP Chi-restraints excluded: chain C residue 290 ARG Chi-restraints excluded: chain C residue 329 ILE Chi-restraints excluded: chain C residue 370 VAL Chi-restraints excluded: chain D residue 107 GLU Chi-restraints excluded: chain D residue 142 LEU Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 276 GLU Chi-restraints excluded: chain D residue 356 TRP Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain P residue 11 VAL Chi-restraints excluded: chain P residue 20 GLU Chi-restraints excluded: chain P residue 57 ASP Chi-restraints excluded: chain P residue 60 ILE Chi-restraints excluded: chain P residue 72 VAL Chi-restraints excluded: chain P residue 112 THR Chi-restraints excluded: chain P residue 183 LEU Chi-restraints excluded: chain P residue 293 GLN Chi-restraints excluded: chain P residue 323 ILE Chi-restraints excluded: chain P residue 379 THR Chi-restraints excluded: chain P residue 381 VAL Chi-restraints excluded: chain P residue 444 ILE Chi-restraints excluded: chain P residue 473 THR Chi-restraints excluded: chain P residue 571 MET Chi-restraints excluded: chain P residue 578 GLU Chi-restraints excluded: chain P residue 605 VAL Chi-restraints excluded: chain P residue 687 THR Chi-restraints excluded: chain P residue 697 VAL Chi-restraints excluded: chain R residue 1 MET Chi-restraints excluded: chain R residue 45 THR Chi-restraints excluded: chain R residue 101 ILE Chi-restraints excluded: chain R residue 137 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 196 random chunks: chunk 186 optimal weight: 7.9990 chunk 172 optimal weight: 0.9980 chunk 71 optimal weight: 1.9990 chunk 109 optimal weight: 0.7980 chunk 60 optimal weight: 1.9990 chunk 40 optimal weight: 2.9990 chunk 180 optimal weight: 1.9990 chunk 156 optimal weight: 1.9990 chunk 181 optimal weight: 0.9990 chunk 92 optimal weight: 0.3980 chunk 149 optimal weight: 1.9990 overall best weight: 1.0384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 297 ASN C 87 HIS P 320 HIS P 395 HIS ** P 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 714 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3911 r_free = 0.3911 target = 0.148638 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3577 r_free = 0.3577 target = 0.119453 restraints weight = 23020.066| |-----------------------------------------------------------------------------| r_work (start): 0.3573 rms_B_bonded: 2.07 r_work: 0.3484 rms_B_bonded: 2.56 restraints_weight: 0.5000 r_work: 0.3376 rms_B_bonded: 4.29 restraints_weight: 0.2500 r_work (final): 0.3376 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7469 moved from start: 0.3324 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.061 16072 Z= 0.260 Angle : 0.696 12.852 21746 Z= 0.351 Chirality : 0.047 0.160 2394 Planarity : 0.005 0.052 2808 Dihedral : 8.068 116.329 2216 Min Nonbonded Distance : 1.888 Molprobity Statistics. All-atom Clashscore : 6.11 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.27 % Favored : 96.63 % Rotamer: Outliers : 4.49 % Allowed : 15.47 % Favored : 80.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.05 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.17 (0.19), residues: 1960 helix: -0.12 (0.16), residues: 954 sheet: -0.50 (0.32), residues: 248 loop : 0.36 (0.24), residues: 758 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG B 254 TYR 0.025 0.002 TYR P 629 PHE 0.024 0.002 PHE P 713 TRP 0.027 0.003 TRP P 710 HIS 0.005 0.001 HIS P 320 Details of bonding type rmsd covalent geometry : bond 0.00627 (16072) covalent geometry : angle 0.69616 (21746) hydrogen bonds : bond 0.04024 ( 781) hydrogen bonds : angle 5.03018 ( 2088) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 294 residues out of total 1694 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 76 poor density : 218 time to evaluate : 0.730 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: B 51 ASP cc_start: 0.7025 (m-30) cc_final: 0.6517 (p0) REVERT: B 59 GLN cc_start: 0.7875 (tt0) cc_final: 0.7567 (mm110) REVERT: B 91 TYR cc_start: 0.6918 (m-80) cc_final: 0.6484 (t80) REVERT: B 95 ARG cc_start: 0.8471 (ttp80) cc_final: 0.8058 (mtp85) REVERT: B 128 ASN cc_start: 0.8180 (m-40) cc_final: 0.7608 (t0) REVERT: B 132 MET cc_start: 0.7829 (ppp) cc_final: 0.7455 (ppp) REVERT: B 137 GLN cc_start: 0.7971 (mt0) cc_final: 0.7614 (mt0) REVERT: B 238 LYS cc_start: 0.7965 (mmtt) cc_final: 0.7493 (mttt) REVERT: B 248 ILE cc_start: 0.7782 (pp) cc_final: 0.7176 (pt) REVERT: B 323 SER cc_start: 0.8413 (OUTLIER) cc_final: 0.8066 (t) REVERT: B 354 GLN cc_start: 0.8012 (pt0) cc_final: 0.7442 (pm20) REVERT: B 360 GLN cc_start: 0.8288 (tm-30) cc_final: 0.7712 (pm20) REVERT: C 95 ARG cc_start: 0.7548 (mtp85) cc_final: 0.6993 (mmp-170) REVERT: C 122 ILE cc_start: 0.7150 (OUTLIER) cc_final: 0.6590 (mp) REVERT: C 132 MET cc_start: 0.7292 (ppp) cc_final: 0.6914 (ppp) REVERT: C 214 GLU cc_start: 0.7668 (mt-10) cc_final: 0.7356 (mt-10) REVERT: C 241 GLU cc_start: 0.7607 (tt0) cc_final: 0.7200 (tt0) REVERT: C 290 ARG cc_start: 0.5404 (OUTLIER) cc_final: 0.4752 (ttm170) REVERT: C 316 GLU cc_start: 0.7590 (mm-30) cc_final: 0.7259 (mm-30) REVERT: C 328 LYS cc_start: 0.7859 (ttmt) cc_final: 0.7223 (pttp) REVERT: D 25 ASP cc_start: 0.7744 (m-30) cc_final: 0.7038 (p0) REVERT: D 57 GLU cc_start: 0.7477 (mm-30) cc_final: 0.6793 (mt-10) REVERT: D 80 ASP cc_start: 0.7252 (m-30) cc_final: 0.6895 (m-30) REVERT: D 132 MET cc_start: 0.8074 (ppp) cc_final: 0.7840 (ppp) REVERT: D 225 ASN cc_start: 0.7541 (t0) cc_final: 0.7092 (t0) REVERT: D 276 GLU cc_start: 0.7821 (OUTLIER) cc_final: 0.7579 (tt0) REVERT: D 305 MET cc_start: 0.8356 (mmm) cc_final: 0.7876 (mmt) REVERT: D 356 TRP cc_start: 0.8279 (OUTLIER) cc_final: 0.6670 (m-90) REVERT: P 20 GLU cc_start: 0.7813 (OUTLIER) cc_final: 0.7569 (tt0) REVERT: P 37 ARG cc_start: 0.7373 (ttm110) cc_final: 0.7071 (ttp80) REVERT: P 96 ARG cc_start: 0.7194 (OUTLIER) cc_final: 0.6858 (tpp-160) REVERT: P 97 ARG cc_start: 0.7470 (mtp-110) cc_final: 0.7224 (ptm160) REVERT: P 130 GLU cc_start: 0.6705 (pm20) cc_final: 0.6481 (pm20) REVERT: P 156 ARG cc_start: 0.7754 (tpp80) cc_final: 0.6433 (tmt170) REVERT: P 157 ASN cc_start: 0.6807 (t0) cc_final: 0.6444 (t0) REVERT: P 183 LEU cc_start: 0.8105 (OUTLIER) cc_final: 0.7653 (tt) REVERT: P 234 LYS cc_start: 0.8115 (OUTLIER) cc_final: 0.7065 (ttmt) REVERT: P 316 GLU cc_start: 0.7924 (tt0) cc_final: 0.7068 (pp20) REVERT: P 391 GLU cc_start: 0.8152 (OUTLIER) cc_final: 0.7675 (tt0) REVERT: P 433 TRP cc_start: 0.7800 (t-100) cc_final: 0.6131 (t-100) REVERT: P 442 LYS cc_start: 0.8275 (tptp) cc_final: 0.7557 (ptpp) REVERT: P 460 ASP cc_start: 0.6780 (t70) cc_final: 0.6494 (t70) REVERT: P 492 LYS cc_start: 0.8450 (tttp) cc_final: 0.8218 (tttp) REVERT: P 525 ASP cc_start: 0.7797 (m-30) cc_final: 0.7169 (OUTLIER) REVERT: P 537 GLU cc_start: 0.7385 (tt0) cc_final: 0.6973 (pt0) REVERT: P 553 LYS cc_start: 0.7500 (mmtm) cc_final: 0.7152 (mppt) REVERT: P 563 GLU cc_start: 0.7819 (mt-10) cc_final: 0.7574 (mt-10) REVERT: P 571 MET cc_start: 0.7069 (OUTLIER) cc_final: 0.5900 (mpm) REVERT: P 597 LYS cc_start: 0.7678 (mttt) cc_final: 0.7262 (tttp) REVERT: R 52 MET cc_start: 0.8933 (ttt) cc_final: 0.8471 (ttt) REVERT: R 91 ARG cc_start: 0.6452 (tpp80) cc_final: 0.6083 (ttp80) REVERT: R 125 MET cc_start: 0.6012 (pp-130) cc_final: 0.5630 (ttt) REVERT: R 145 MET cc_start: 0.8184 (tmt) cc_final: 0.7922 (ppp) REVERT: R 146 MET cc_start: 0.7435 (ttp) cc_final: 0.7199 (mtm) outliers start: 76 outliers final: 48 residues processed: 268 average time/residue: 0.7211 time to fit residues: 211.4640 Evaluate side-chains 262 residues out of total 1694 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 204 time to evaluate : 0.615 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 37 ARG Chi-restraints excluded: chain B residue 68 LYS Chi-restraints excluded: chain B residue 159 VAL Chi-restraints excluded: chain B residue 186 THR Chi-restraints excluded: chain B residue 247 VAL Chi-restraints excluded: chain B residue 313 MET Chi-restraints excluded: chain B residue 323 SER Chi-restraints excluded: chain B residue 329 ILE Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 64 ILE Chi-restraints excluded: chain C residue 122 ILE Chi-restraints excluded: chain C residue 192 ILE Chi-restraints excluded: chain C residue 283 MET Chi-restraints excluded: chain C residue 287 ILE Chi-restraints excluded: chain C residue 288 ASP Chi-restraints excluded: chain C residue 290 ARG Chi-restraints excluded: chain C residue 329 ILE Chi-restraints excluded: chain C residue 370 VAL Chi-restraints excluded: chain D residue 43 VAL Chi-restraints excluded: chain D residue 106 THR Chi-restraints excluded: chain D residue 107 GLU Chi-restraints excluded: chain D residue 142 LEU Chi-restraints excluded: chain D residue 178 LEU Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 276 GLU Chi-restraints excluded: chain D residue 299 MET Chi-restraints excluded: chain D residue 355 MET Chi-restraints excluded: chain D residue 356 TRP Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain P residue 11 VAL Chi-restraints excluded: chain P residue 20 GLU Chi-restraints excluded: chain P residue 60 ILE Chi-restraints excluded: chain P residue 72 VAL Chi-restraints excluded: chain P residue 77 VAL Chi-restraints excluded: chain P residue 96 ARG Chi-restraints excluded: chain P residue 102 MET Chi-restraints excluded: chain P residue 112 THR Chi-restraints excluded: chain P residue 183 LEU Chi-restraints excluded: chain P residue 234 LYS Chi-restraints excluded: chain P residue 293 GLN Chi-restraints excluded: chain P residue 323 ILE Chi-restraints excluded: chain P residue 379 THR Chi-restraints excluded: chain P residue 381 VAL Chi-restraints excluded: chain P residue 391 GLU Chi-restraints excluded: chain P residue 444 ILE Chi-restraints excluded: chain P residue 473 THR Chi-restraints excluded: chain P residue 571 MET Chi-restraints excluded: chain P residue 578 GLU Chi-restraints excluded: chain P residue 605 VAL Chi-restraints excluded: chain P residue 666 LEU Chi-restraints excluded: chain P residue 687 THR Chi-restraints excluded: chain P residue 697 VAL Chi-restraints excluded: chain P residue 714 HIS Chi-restraints excluded: chain P residue 720 LEU Chi-restraints excluded: chain R residue 1 MET Chi-restraints excluded: chain R residue 45 THR Chi-restraints excluded: chain R residue 101 ILE Chi-restraints excluded: chain R residue 137 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 196 random chunks: chunk 193 optimal weight: 0.0000 chunk 0 optimal weight: 1.9990 chunk 89 optimal weight: 0.6980 chunk 113 optimal weight: 1.9990 chunk 96 optimal weight: 0.9980 chunk 10 optimal weight: 0.5980 chunk 111 optimal weight: 0.2980 chunk 171 optimal weight: 0.4980 chunk 121 optimal weight: 0.7980 chunk 100 optimal weight: 0.6980 chunk 24 optimal weight: 0.4980 overall best weight: 0.3784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 12 ASN P 395 HIS ** P 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 108 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3942 r_free = 0.3942 target = 0.151327 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3615 r_free = 0.3615 target = 0.122290 restraints weight = 22620.748| |-----------------------------------------------------------------------------| r_work (start): 0.3611 rms_B_bonded: 2.05 r_work: 0.3522 rms_B_bonded: 2.56 restraints_weight: 0.5000 r_work: 0.3413 rms_B_bonded: 4.29 restraints_weight: 0.2500 r_work (final): 0.3413 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7404 moved from start: 0.3502 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 16072 Z= 0.131 Angle : 0.596 12.983 21746 Z= 0.297 Chirality : 0.042 0.157 2394 Planarity : 0.004 0.048 2808 Dihedral : 7.722 117.304 2216 Min Nonbonded Distance : 1.990 Molprobity Statistics. All-atom Clashscore : 6.17 Ramachandran Plot: Outliers : 0.10 % Allowed : 2.81 % Favored : 97.09 % Rotamer: Outliers : 3.72 % Allowed : 16.53 % Favored : 79.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.05 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.25 (0.19), residues: 1960 helix: 0.26 (0.17), residues: 950 sheet: -0.36 (0.33), residues: 247 loop : 0.52 (0.24), residues: 763 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG P 305 TYR 0.021 0.001 TYR P 629 PHE 0.036 0.001 PHE P 713 TRP 0.015 0.002 TRP P 710 HIS 0.009 0.001 HIS R 108 Details of bonding type rmsd covalent geometry : bond 0.00302 (16072) covalent geometry : angle 0.59590 (21746) hydrogen bonds : bond 0.03283 ( 781) hydrogen bonds : angle 4.69101 ( 2088) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 276 residues out of total 1694 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 63 poor density : 213 time to evaluate : 0.650 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: B 28 ARG cc_start: 0.7969 (mtt-85) cc_final: 0.7733 (mtm-85) REVERT: B 37 ARG cc_start: 0.7655 (OUTLIER) cc_final: 0.7323 (tpp80) REVERT: B 51 ASP cc_start: 0.6961 (m-30) cc_final: 0.6542 (p0) REVERT: B 59 GLN cc_start: 0.7824 (tt0) cc_final: 0.7486 (mm110) REVERT: B 91 TYR cc_start: 0.6907 (m-80) cc_final: 0.6340 (t80) REVERT: B 95 ARG cc_start: 0.8446 (OUTLIER) cc_final: 0.8002 (mtp85) REVERT: B 132 MET cc_start: 0.7811 (ppp) cc_final: 0.7420 (ppp) REVERT: B 137 GLN cc_start: 0.8022 (mt0) cc_final: 0.7686 (mt0) REVERT: B 206 ARG cc_start: 0.7728 (ttp-110) cc_final: 0.6374 (tmm160) REVERT: B 238 LYS cc_start: 0.7883 (mmtt) cc_final: 0.7493 (mttt) REVERT: B 323 SER cc_start: 0.8374 (OUTLIER) cc_final: 0.8012 (t) REVERT: B 354 GLN cc_start: 0.8031 (pt0) cc_final: 0.7414 (pm20) REVERT: B 360 GLN cc_start: 0.8264 (tm-30) cc_final: 0.7723 (pm20) REVERT: C 95 ARG cc_start: 0.7655 (mtp85) cc_final: 0.7065 (mmp-170) REVERT: C 117 GLU cc_start: 0.6901 (mt-10) cc_final: 0.6631 (mm-30) REVERT: C 122 ILE cc_start: 0.7089 (OUTLIER) cc_final: 0.6506 (mp) REVERT: C 132 MET cc_start: 0.7349 (ppp) cc_final: 0.6977 (ppp) REVERT: C 241 GLU cc_start: 0.7539 (tt0) cc_final: 0.7235 (tt0) REVERT: C 290 ARG cc_start: 0.5281 (OUTLIER) cc_final: 0.4735 (ttm170) REVERT: C 316 GLU cc_start: 0.7443 (mm-30) cc_final: 0.7199 (mm-30) REVERT: C 328 LYS cc_start: 0.7809 (ttmt) cc_final: 0.7172 (pttp) REVERT: D 25 ASP cc_start: 0.7671 (m-30) cc_final: 0.7023 (p0) REVERT: D 57 GLU cc_start: 0.7492 (mm-30) cc_final: 0.6843 (mt-10) REVERT: D 80 ASP cc_start: 0.7175 (m-30) cc_final: 0.6827 (m-30) REVERT: D 178 LEU cc_start: 0.7580 (OUTLIER) cc_final: 0.6888 (pp) REVERT: D 225 ASN cc_start: 0.7457 (t0) cc_final: 0.7021 (t0) REVERT: D 305 MET cc_start: 0.8293 (mmm) cc_final: 0.7741 (mmt) REVERT: D 356 TRP cc_start: 0.8204 (OUTLIER) cc_final: 0.6478 (m-10) REVERT: P 11 VAL cc_start: 0.7522 (OUTLIER) cc_final: 0.7121 (m) REVERT: P 37 ARG cc_start: 0.7393 (ttm110) cc_final: 0.7086 (ttp80) REVERT: P 96 ARG cc_start: 0.7308 (OUTLIER) cc_final: 0.6868 (tpp-160) REVERT: P 156 ARG cc_start: 0.7745 (tpp80) cc_final: 0.6420 (tmt170) REVERT: P 157 ASN cc_start: 0.6764 (t0) cc_final: 0.6438 (t0) REVERT: P 167 MET cc_start: 0.8239 (mtp) cc_final: 0.7820 (mtp) REVERT: P 183 LEU cc_start: 0.8126 (OUTLIER) cc_final: 0.7671 (tt) REVERT: P 316 GLU cc_start: 0.7900 (tt0) cc_final: 0.7024 (pp20) REVERT: P 391 GLU cc_start: 0.8064 (OUTLIER) cc_final: 0.7558 (tt0) REVERT: P 442 LYS cc_start: 0.8282 (tptp) cc_final: 0.7533 (ptpp) REVERT: P 460 ASP cc_start: 0.6696 (t70) cc_final: 0.6430 (t70) REVERT: P 492 LYS cc_start: 0.8445 (tttp) cc_final: 0.8206 (tttp) REVERT: P 500 LYS cc_start: 0.7215 (mptp) cc_final: 0.6977 (mmtt) REVERT: P 525 ASP cc_start: 0.7725 (m-30) cc_final: 0.7106 (OUTLIER) REVERT: P 537 GLU cc_start: 0.7188 (tt0) cc_final: 0.6787 (pt0) REVERT: P 553 LYS cc_start: 0.7669 (mmtm) cc_final: 0.7321 (mppt) REVERT: P 563 GLU cc_start: 0.7778 (mt-10) cc_final: 0.7525 (mt-10) REVERT: P 597 LYS cc_start: 0.7538 (mttt) cc_final: 0.7090 (ttmt) REVERT: R 52 MET cc_start: 0.9032 (ttt) cc_final: 0.8398 (ttt) REVERT: R 75 ARG cc_start: 0.7421 (tpp-160) cc_final: 0.7216 (tpp-160) REVERT: R 91 ARG cc_start: 0.6467 (tpp80) cc_final: 0.5941 (mmm160) REVERT: R 125 MET cc_start: 0.5805 (pp-130) cc_final: 0.5310 (ttt) REVERT: R 145 MET cc_start: 0.8267 (tmt) cc_final: 0.8047 (ppp) outliers start: 63 outliers final: 30 residues processed: 256 average time/residue: 0.7168 time to fit residues: 200.7424 Evaluate side-chains 241 residues out of total 1694 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 201 time to evaluate : 0.549 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 37 ARG Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain B residue 237 GLU Chi-restraints excluded: chain B residue 247 VAL Chi-restraints excluded: chain B residue 252 ASN Chi-restraints excluded: chain B residue 323 SER Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 122 ILE Chi-restraints excluded: chain C residue 192 ILE Chi-restraints excluded: chain C residue 283 MET Chi-restraints excluded: chain C residue 287 ILE Chi-restraints excluded: chain C residue 288 ASP Chi-restraints excluded: chain C residue 290 ARG Chi-restraints excluded: chain C residue 329 ILE Chi-restraints excluded: chain C residue 370 VAL Chi-restraints excluded: chain D residue 107 GLU Chi-restraints excluded: chain D residue 142 LEU Chi-restraints excluded: chain D residue 178 LEU Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 356 TRP Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain P residue 11 VAL Chi-restraints excluded: chain P residue 60 ILE Chi-restraints excluded: chain P residue 72 VAL Chi-restraints excluded: chain P residue 96 ARG Chi-restraints excluded: chain P residue 102 MET Chi-restraints excluded: chain P residue 112 THR Chi-restraints excluded: chain P residue 183 LEU Chi-restraints excluded: chain P residue 258 VAL Chi-restraints excluded: chain P residue 293 GLN Chi-restraints excluded: chain P residue 379 THR Chi-restraints excluded: chain P residue 391 GLU Chi-restraints excluded: chain P residue 444 ILE Chi-restraints excluded: chain P residue 578 GLU Chi-restraints excluded: chain P residue 605 VAL Chi-restraints excluded: chain P residue 687 THR Chi-restraints excluded: chain P residue 714 HIS Chi-restraints excluded: chain R residue 1 MET Chi-restraints excluded: chain R residue 101 ILE Chi-restraints excluded: chain R residue 137 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 196 random chunks: chunk 68 optimal weight: 0.0020 chunk 156 optimal weight: 0.4980 chunk 81 optimal weight: 0.9990 chunk 188 optimal weight: 9.9990 chunk 133 optimal weight: 1.9990 chunk 55 optimal weight: 0.0670 chunk 74 optimal weight: 0.6980 chunk 30 optimal weight: 0.9990 chunk 60 optimal weight: 1.9990 chunk 91 optimal weight: 0.9990 chunk 103 optimal weight: 0.9980 overall best weight: 0.4526 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: P 395 HIS ** P 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3938 r_free = 0.3938 target = 0.151080 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3609 r_free = 0.3609 target = 0.121874 restraints weight = 22782.055| |-----------------------------------------------------------------------------| r_work (start): 0.3610 rms_B_bonded: 2.09 r_work: 0.3519 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.3411 rms_B_bonded: 4.34 restraints_weight: 0.2500 r_work (final): 0.3411 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7420 moved from start: 0.3611 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 16072 Z= 0.146 Angle : 0.611 13.626 21746 Z= 0.304 Chirality : 0.043 0.182 2394 Planarity : 0.004 0.052 2808 Dihedral : 7.574 115.828 2216 Min Nonbonded Distance : 1.951 Molprobity Statistics. All-atom Clashscore : 6.14 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.91 % Favored : 97.04 % Rotamer: Outliers : 3.66 % Allowed : 17.71 % Favored : 78.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.05 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.39 (0.19), residues: 1960 helix: 0.40 (0.17), residues: 942 sheet: -0.33 (0.33), residues: 248 loop : 0.58 (0.24), residues: 770 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG P 97 TYR 0.020 0.001 TYR P 629 PHE 0.021 0.001 PHE R 69 TRP 0.014 0.002 TRP C 340 HIS 0.004 0.001 HIS C 161 Details of bonding type rmsd covalent geometry : bond 0.00345 (16072) covalent geometry : angle 0.61072 (21746) hydrogen bonds : bond 0.03297 ( 781) hydrogen bonds : angle 4.66154 ( 2088) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 268 residues out of total 1694 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 206 time to evaluate : 0.523 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: B 28 ARG cc_start: 0.8002 (mtt-85) cc_final: 0.7711 (mtm-85) REVERT: B 37 ARG cc_start: 0.7771 (OUTLIER) cc_final: 0.7427 (tpp80) REVERT: B 51 ASP cc_start: 0.6863 (m-30) cc_final: 0.6453 (p0) REVERT: B 59 GLN cc_start: 0.7857 (tt0) cc_final: 0.7487 (mm110) REVERT: B 91 TYR cc_start: 0.6911 (m-80) cc_final: 0.6362 (t80) REVERT: B 95 ARG cc_start: 0.8463 (OUTLIER) cc_final: 0.8014 (mtp85) REVERT: B 132 MET cc_start: 0.7812 (ppp) cc_final: 0.7455 (ppp) REVERT: B 137 GLN cc_start: 0.7939 (mt0) cc_final: 0.7623 (mt0) REVERT: B 206 ARG cc_start: 0.7749 (ttp-110) cc_final: 0.6302 (tmm160) REVERT: B 238 LYS cc_start: 0.7873 (mmtt) cc_final: 0.7417 (mttt) REVERT: B 323 SER cc_start: 0.8369 (OUTLIER) cc_final: 0.8005 (t) REVERT: B 354 GLN cc_start: 0.8093 (pt0) cc_final: 0.7475 (pm20) REVERT: B 360 GLN cc_start: 0.8130 (tm-30) cc_final: 0.7471 (pm20) REVERT: C 95 ARG cc_start: 0.7637 (mtp85) cc_final: 0.7048 (mmp-170) REVERT: C 100 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7254 (mp0) REVERT: C 122 ILE cc_start: 0.7193 (OUTLIER) cc_final: 0.6614 (mp) REVERT: C 132 MET cc_start: 0.7367 (ppp) cc_final: 0.6895 (ppp) REVERT: C 241 GLU cc_start: 0.7485 (tt0) cc_final: 0.7177 (tt0) REVERT: C 290 ARG cc_start: 0.5198 (OUTLIER) cc_final: 0.4661 (ttm170) REVERT: C 316 GLU cc_start: 0.7452 (mm-30) cc_final: 0.7223 (mm-30) REVERT: C 328 LYS cc_start: 0.7857 (ttmt) cc_final: 0.7215 (pttp) REVERT: D 25 ASP cc_start: 0.7779 (m-30) cc_final: 0.7236 (p0) REVERT: D 57 GLU cc_start: 0.7490 (mm-30) cc_final: 0.6840 (mt-10) REVERT: D 80 ASP cc_start: 0.7177 (m-30) cc_final: 0.6847 (m-30) REVERT: D 178 LEU cc_start: 0.7587 (OUTLIER) cc_final: 0.6957 (pp) REVERT: D 225 ASN cc_start: 0.7474 (t0) cc_final: 0.7042 (t0) REVERT: D 276 GLU cc_start: 0.7758 (OUTLIER) cc_final: 0.7537 (tt0) REVERT: D 305 MET cc_start: 0.8316 (mmm) cc_final: 0.7762 (mmt) REVERT: D 329 ILE cc_start: 0.8323 (OUTLIER) cc_final: 0.8038 (mp) REVERT: D 356 TRP cc_start: 0.8232 (OUTLIER) cc_final: 0.6486 (m-90) REVERT: P 11 VAL cc_start: 0.7709 (t) cc_final: 0.7332 (m) REVERT: P 37 ARG cc_start: 0.7334 (ttm110) cc_final: 0.7081 (ttp80) REVERT: P 96 ARG cc_start: 0.7225 (OUTLIER) cc_final: 0.6912 (tpp-160) REVERT: P 156 ARG cc_start: 0.7568 (tpp80) cc_final: 0.6200 (tmt170) REVERT: P 157 ASN cc_start: 0.6615 (t0) cc_final: 0.6338 (t0) REVERT: P 183 LEU cc_start: 0.8147 (OUTLIER) cc_final: 0.7700 (tt) REVERT: P 234 LYS cc_start: 0.8296 (OUTLIER) cc_final: 0.7719 (mttm) REVERT: P 305 ARG cc_start: 0.7419 (ttm110) cc_final: 0.7187 (ttm-80) REVERT: P 316 GLU cc_start: 0.7914 (tt0) cc_final: 0.7033 (pp20) REVERT: P 442 LYS cc_start: 0.8273 (tptp) cc_final: 0.7532 (ptpp) REVERT: P 460 ASP cc_start: 0.6711 (t70) cc_final: 0.6446 (t70) REVERT: P 492 LYS cc_start: 0.8448 (tttp) cc_final: 0.8200 (tttp) REVERT: P 500 LYS cc_start: 0.7223 (mptp) cc_final: 0.6985 (mmtt) REVERT: P 510 LEU cc_start: 0.8890 (tm) cc_final: 0.8677 (tt) REVERT: P 525 ASP cc_start: 0.7780 (m-30) cc_final: 0.7177 (t0) REVERT: P 537 GLU cc_start: 0.7167 (tt0) cc_final: 0.6823 (pt0) REVERT: P 553 LYS cc_start: 0.7741 (mmtm) cc_final: 0.7380 (mppt) REVERT: P 563 GLU cc_start: 0.7772 (mt-10) cc_final: 0.7537 (mt-10) REVERT: P 571 MET cc_start: 0.7060 (OUTLIER) cc_final: 0.5860 (mpm) REVERT: P 597 LYS cc_start: 0.7515 (mttt) cc_final: 0.7066 (ttmt) REVERT: P 598 GLN cc_start: 0.7407 (tm-30) cc_final: 0.7199 (tm-30) REVERT: R 52 MET cc_start: 0.9013 (ttt) cc_final: 0.8389 (ttt) REVERT: R 91 ARG cc_start: 0.6413 (tpp80) cc_final: 0.5938 (mmm160) REVERT: R 125 MET cc_start: 0.5839 (pp-130) cc_final: 0.5335 (ttt) outliers start: 62 outliers final: 40 residues processed: 251 average time/residue: 0.7018 time to fit residues: 193.0075 Evaluate side-chains 254 residues out of total 1694 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 200 time to evaluate : 0.387 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 37 ARG Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain B residue 237 GLU Chi-restraints excluded: chain B residue 247 VAL Chi-restraints excluded: chain B residue 252 ASN Chi-restraints excluded: chain B residue 323 SER Chi-restraints excluded: chain B residue 329 ILE Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 47 MET Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 122 ILE Chi-restraints excluded: chain C residue 155 SER Chi-restraints excluded: chain C residue 192 ILE Chi-restraints excluded: chain C residue 287 ILE Chi-restraints excluded: chain C residue 288 ASP Chi-restraints excluded: chain C residue 290 ARG Chi-restraints excluded: chain C residue 329 ILE Chi-restraints excluded: chain C residue 370 VAL Chi-restraints excluded: chain D residue 107 GLU Chi-restraints excluded: chain D residue 142 LEU Chi-restraints excluded: chain D residue 178 LEU Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 276 GLU Chi-restraints excluded: chain D residue 299 MET Chi-restraints excluded: chain D residue 329 ILE Chi-restraints excluded: chain D residue 355 MET Chi-restraints excluded: chain D residue 356 TRP Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain P residue 60 ILE Chi-restraints excluded: chain P residue 72 VAL Chi-restraints excluded: chain P residue 96 ARG Chi-restraints excluded: chain P residue 102 MET Chi-restraints excluded: chain P residue 112 THR Chi-restraints excluded: chain P residue 183 LEU Chi-restraints excluded: chain P residue 233 VAL Chi-restraints excluded: chain P residue 234 LYS Chi-restraints excluded: chain P residue 293 GLN Chi-restraints excluded: chain P residue 323 ILE Chi-restraints excluded: chain P residue 379 THR Chi-restraints excluded: chain P residue 381 VAL Chi-restraints excluded: chain P residue 391 GLU Chi-restraints excluded: chain P residue 444 ILE Chi-restraints excluded: chain P residue 482 VAL Chi-restraints excluded: chain P residue 571 MET Chi-restraints excluded: chain P residue 578 GLU Chi-restraints excluded: chain P residue 605 VAL Chi-restraints excluded: chain P residue 687 THR Chi-restraints excluded: chain P residue 697 VAL Chi-restraints excluded: chain P residue 714 HIS Chi-restraints excluded: chain R residue 1 MET Chi-restraints excluded: chain R residue 28 ILE Chi-restraints excluded: chain R residue 45 THR Chi-restraints excluded: chain R residue 101 ILE Chi-restraints excluded: chain R residue 137 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 196 random chunks: chunk 43 optimal weight: 1.9990 chunk 30 optimal weight: 0.0770 chunk 5 optimal weight: 0.9980 chunk 109 optimal weight: 0.4980 chunk 98 optimal weight: 0.5980 chunk 187 optimal weight: 8.9990 chunk 79 optimal weight: 0.9980 chunk 50 optimal weight: 0.6980 chunk 35 optimal weight: 0.9980 chunk 194 optimal weight: 0.7980 chunk 195 optimal weight: 0.9980 overall best weight: 0.5338 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: P 395 HIS ** P 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 108 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3936 r_free = 0.3936 target = 0.150767 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 67)----------------| | r_work = 0.3606 r_free = 0.3606 target = 0.121587 restraints weight = 22935.011| |-----------------------------------------------------------------------------| r_work (start): 0.3607 rms_B_bonded: 2.08 r_work: 0.3517 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.3409 rms_B_bonded: 4.34 restraints_weight: 0.2500 r_work (final): 0.3409 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7424 moved from start: 0.3688 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 16072 Z= 0.159 Angle : 0.618 13.520 21746 Z= 0.308 Chirality : 0.043 0.250 2394 Planarity : 0.004 0.051 2808 Dihedral : 7.497 116.081 2215 Min Nonbonded Distance : 1.961 Molprobity Statistics. All-atom Clashscore : 6.27 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.76 % Favored : 97.19 % Rotamer: Outliers : 4.01 % Allowed : 17.77 % Favored : 78.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.05 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.34 (0.19), residues: 1960 helix: 0.35 (0.17), residues: 948 sheet: -0.31 (0.32), residues: 254 loop : 0.54 (0.24), residues: 758 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG P 97 TYR 0.020 0.001 TYR P 629 PHE 0.036 0.001 PHE P 713 TRP 0.015 0.002 TRP D 340 HIS 0.011 0.001 HIS R 108 Details of bonding type rmsd covalent geometry : bond 0.00379 (16072) covalent geometry : angle 0.61777 (21746) hydrogen bonds : bond 0.03333 ( 781) hydrogen bonds : angle 4.68688 ( 2088) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 277 residues out of total 1694 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 68 poor density : 209 time to evaluate : 0.645 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: B 28 ARG cc_start: 0.7953 (mtt-85) cc_final: 0.7636 (mtm-85) REVERT: B 51 ASP cc_start: 0.6766 (m-30) cc_final: 0.6324 (p0) REVERT: B 59 GLN cc_start: 0.7891 (tt0) cc_final: 0.7397 (mm-40) REVERT: B 91 TYR cc_start: 0.6909 (m-80) cc_final: 0.6359 (t80) REVERT: B 95 ARG cc_start: 0.8451 (OUTLIER) cc_final: 0.8002 (mtp85) REVERT: B 123 MET cc_start: 0.8521 (mmp) cc_final: 0.7595 (mmm) REVERT: B 132 MET cc_start: 0.7805 (ppp) cc_final: 0.7449 (ppp) REVERT: B 137 GLN cc_start: 0.7951 (mt0) cc_final: 0.7634 (mt0) REVERT: B 206 ARG cc_start: 0.7726 (ttp-110) cc_final: 0.6291 (tmm160) REVERT: B 238 LYS cc_start: 0.7913 (mmtt) cc_final: 0.7462 (mttt) REVERT: B 323 SER cc_start: 0.8391 (OUTLIER) cc_final: 0.8033 (t) REVERT: B 354 GLN cc_start: 0.8107 (pt0) cc_final: 0.7478 (pm20) REVERT: B 360 GLN cc_start: 0.8134 (tm-30) cc_final: 0.7537 (pm20) REVERT: C 95 ARG cc_start: 0.7649 (mtp85) cc_final: 0.7058 (mmp-170) REVERT: C 100 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.7177 (mp0) REVERT: C 122 ILE cc_start: 0.7093 (OUTLIER) cc_final: 0.6515 (mp) REVERT: C 132 MET cc_start: 0.7367 (ppp) cc_final: 0.6897 (ppp) REVERT: C 241 GLU cc_start: 0.7578 (tt0) cc_final: 0.7309 (tt0) REVERT: C 316 GLU cc_start: 0.7468 (mm-30) cc_final: 0.7221 (mm-30) REVERT: C 328 LYS cc_start: 0.7837 (ttmt) cc_final: 0.7196 (pttp) REVERT: D 25 ASP cc_start: 0.7785 (m-30) cc_final: 0.7252 (p0) REVERT: D 57 GLU cc_start: 0.7492 (mm-30) cc_final: 0.6839 (mt-10) REVERT: D 80 ASP cc_start: 0.7194 (m-30) cc_final: 0.6859 (m-30) REVERT: D 178 LEU cc_start: 0.7579 (OUTLIER) cc_final: 0.6969 (pp) REVERT: D 225 ASN cc_start: 0.7460 (t0) cc_final: 0.7028 (t0) REVERT: D 276 GLU cc_start: 0.7755 (OUTLIER) cc_final: 0.7530 (tt0) REVERT: D 305 MET cc_start: 0.8323 (mmm) cc_final: 0.7766 (mmt) REVERT: D 329 ILE cc_start: 0.8347 (OUTLIER) cc_final: 0.8057 (mp) REVERT: D 356 TRP cc_start: 0.8254 (OUTLIER) cc_final: 0.6514 (m-90) REVERT: P 11 VAL cc_start: 0.7525 (t) cc_final: 0.7158 (m) REVERT: P 37 ARG cc_start: 0.7344 (ttm110) cc_final: 0.7076 (ttp80) REVERT: P 96 ARG cc_start: 0.7231 (OUTLIER) cc_final: 0.6856 (tpp-160) REVERT: P 106 GLU cc_start: 0.6319 (mp0) cc_final: 0.5970 (mp0) REVERT: P 156 ARG cc_start: 0.7551 (tpp80) cc_final: 0.6164 (tmt170) REVERT: P 157 ASN cc_start: 0.6602 (t0) cc_final: 0.6345 (t0) REVERT: P 167 MET cc_start: 0.8292 (mtp) cc_final: 0.7908 (mtp) REVERT: P 183 LEU cc_start: 0.8096 (OUTLIER) cc_final: 0.7694 (tt) REVERT: P 234 LYS cc_start: 0.8279 (OUTLIER) cc_final: 0.7612 (mttm) REVERT: P 316 GLU cc_start: 0.7963 (tt0) cc_final: 0.7093 (pp20) REVERT: P 391 GLU cc_start: 0.8116 (OUTLIER) cc_final: 0.7497 (tt0) REVERT: P 442 LYS cc_start: 0.8280 (tptp) cc_final: 0.7526 (ptpp) REVERT: P 460 ASP cc_start: 0.6714 (t70) cc_final: 0.6452 (t70) REVERT: P 492 LYS cc_start: 0.8450 (tttp) cc_final: 0.8194 (tttp) REVERT: P 500 LYS cc_start: 0.7201 (mptp) cc_final: 0.6958 (mmtt) REVERT: P 525 ASP cc_start: 0.7786 (m-30) cc_final: 0.7179 (t0) REVERT: P 537 GLU cc_start: 0.7204 (tt0) cc_final: 0.6830 (pt0) REVERT: P 553 LYS cc_start: 0.7699 (mmtm) cc_final: 0.7236 (mppt) REVERT: P 563 GLU cc_start: 0.7772 (mt-10) cc_final: 0.7553 (mt-10) REVERT: P 571 MET cc_start: 0.7052 (OUTLIER) cc_final: 0.5842 (mpm) REVERT: P 597 LYS cc_start: 0.7507 (mttt) cc_final: 0.7058 (ttmt) REVERT: P 674 LYS cc_start: 0.6601 (OUTLIER) cc_final: 0.6187 (mppt) REVERT: R 91 ARG cc_start: 0.6429 (tpp80) cc_final: 0.6086 (ttp80) REVERT: R 125 MET cc_start: 0.5534 (pp-130) cc_final: 0.4905 (ttt) outliers start: 68 outliers final: 42 residues processed: 255 average time/residue: 0.6945 time to fit residues: 193.9749 Evaluate side-chains 258 residues out of total 1694 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 202 time to evaluate : 0.621 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 68 LYS Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain B residue 159 VAL Chi-restraints excluded: chain B residue 237 GLU Chi-restraints excluded: chain B residue 247 VAL Chi-restraints excluded: chain B residue 252 ASN Chi-restraints excluded: chain B residue 323 SER Chi-restraints excluded: chain B residue 329 ILE Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 47 MET Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 122 ILE Chi-restraints excluded: chain C residue 155 SER Chi-restraints excluded: chain C residue 192 ILE Chi-restraints excluded: chain C residue 287 ILE Chi-restraints excluded: chain C residue 288 ASP Chi-restraints excluded: chain C residue 329 ILE Chi-restraints excluded: chain C residue 370 VAL Chi-restraints excluded: chain D residue 107 GLU Chi-restraints excluded: chain D residue 142 LEU Chi-restraints excluded: chain D residue 152 VAL Chi-restraints excluded: chain D residue 178 LEU Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 276 GLU Chi-restraints excluded: chain D residue 299 MET Chi-restraints excluded: chain D residue 329 ILE Chi-restraints excluded: chain D residue 355 MET Chi-restraints excluded: chain D residue 356 TRP Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain P residue 60 ILE Chi-restraints excluded: chain P residue 72 VAL Chi-restraints excluded: chain P residue 96 ARG Chi-restraints excluded: chain P residue 102 MET Chi-restraints excluded: chain P residue 112 THR Chi-restraints excluded: chain P residue 183 LEU Chi-restraints excluded: chain P residue 233 VAL Chi-restraints excluded: chain P residue 234 LYS Chi-restraints excluded: chain P residue 293 GLN Chi-restraints excluded: chain P residue 323 ILE Chi-restraints excluded: chain P residue 379 THR Chi-restraints excluded: chain P residue 381 VAL Chi-restraints excluded: chain P residue 391 GLU Chi-restraints excluded: chain P residue 444 ILE Chi-restraints excluded: chain P residue 453 LYS Chi-restraints excluded: chain P residue 482 VAL Chi-restraints excluded: chain P residue 571 MET Chi-restraints excluded: chain P residue 578 GLU Chi-restraints excluded: chain P residue 605 VAL Chi-restraints excluded: chain P residue 674 LYS Chi-restraints excluded: chain P residue 687 THR Chi-restraints excluded: chain P residue 697 VAL Chi-restraints excluded: chain P residue 714 HIS Chi-restraints excluded: chain R residue 1 MET Chi-restraints excluded: chain R residue 28 ILE Chi-restraints excluded: chain R residue 101 ILE Chi-restraints excluded: chain R residue 137 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 196 random chunks: chunk 7 optimal weight: 0.5980 chunk 161 optimal weight: 1.9990 chunk 86 optimal weight: 0.5980 chunk 181 optimal weight: 4.9990 chunk 125 optimal weight: 2.9990 chunk 11 optimal weight: 0.0980 chunk 23 optimal weight: 1.9990 chunk 98 optimal weight: 0.9980 chunk 57 optimal weight: 0.9990 chunk 82 optimal weight: 0.9990 chunk 191 optimal weight: 0.9990 overall best weight: 0.6582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 78 ASN P 395 HIS ** P 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3935 r_free = 0.3935 target = 0.151844 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3604 r_free = 0.3604 target = 0.122454 restraints weight = 22739.401| |-----------------------------------------------------------------------------| r_work (start): 0.3591 rms_B_bonded: 2.08 r_work: 0.3501 rms_B_bonded: 2.56 restraints_weight: 0.5000 r_work: 0.3393 rms_B_bonded: 4.30 restraints_weight: 0.2500 r_work (final): 0.3393 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7447 moved from start: 0.3715 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 16072 Z= 0.185 Angle : 0.650 13.949 21746 Z= 0.325 Chirality : 0.044 0.357 2394 Planarity : 0.004 0.054 2808 Dihedral : 7.473 116.647 2211 Min Nonbonded Distance : 1.970 Molprobity Statistics. All-atom Clashscore : 6.07 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.21 % Favored : 96.73 % Rotamer: Outliers : 3.84 % Allowed : 18.42 % Favored : 77.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.05 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.29 (0.19), residues: 1960 helix: 0.31 (0.17), residues: 951 sheet: -0.31 (0.32), residues: 255 loop : 0.51 (0.24), residues: 754 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG P 305 TYR 0.021 0.002 TYR P 629 PHE 0.016 0.002 PHE P 713 TRP 0.020 0.002 TRP D 340 HIS 0.005 0.001 HIS C 161 Details of bonding type rmsd covalent geometry : bond 0.00444 (16072) covalent geometry : angle 0.64988 (21746) hydrogen bonds : bond 0.03585 ( 781) hydrogen bonds : angle 4.73294 ( 2088) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 268 residues out of total 1694 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 203 time to evaluate : 0.578 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 37 ARG cc_start: 0.7805 (OUTLIER) cc_final: 0.7355 (tpp80) REVERT: B 59 GLN cc_start: 0.7920 (tt0) cc_final: 0.7429 (mm-40) REVERT: B 91 TYR cc_start: 0.6892 (m-80) cc_final: 0.6313 (t80) REVERT: B 95 ARG cc_start: 0.8485 (OUTLIER) cc_final: 0.8026 (mtp85) REVERT: B 123 MET cc_start: 0.8547 (mmp) cc_final: 0.7611 (mmm) REVERT: B 132 MET cc_start: 0.7777 (ppp) cc_final: 0.7475 (ppp) REVERT: B 137 GLN cc_start: 0.7961 (mt0) cc_final: 0.7622 (mt0) REVERT: B 176 MET cc_start: 0.7951 (mmm) cc_final: 0.7733 (mtt) REVERT: B 206 ARG cc_start: 0.7708 (ttp-110) cc_final: 0.6282 (tmm160) REVERT: B 238 LYS cc_start: 0.7935 (mmtt) cc_final: 0.7474 (mttt) REVERT: B 323 SER cc_start: 0.8416 (OUTLIER) cc_final: 0.8056 (t) REVERT: B 354 GLN cc_start: 0.8118 (pt0) cc_final: 0.7487 (pm20) REVERT: B 360 GLN cc_start: 0.8156 (tm-30) cc_final: 0.7549 (pm20) REVERT: C 95 ARG cc_start: 0.7670 (mtp85) cc_final: 0.7068 (mmp-170) REVERT: C 100 GLU cc_start: 0.8079 (OUTLIER) cc_final: 0.7190 (mp0) REVERT: C 122 ILE cc_start: 0.7121 (OUTLIER) cc_final: 0.6545 (mp) REVERT: C 132 MET cc_start: 0.7374 (ppp) cc_final: 0.6904 (ppp) REVERT: C 241 GLU cc_start: 0.7604 (tt0) cc_final: 0.7206 (tt0) REVERT: C 290 ARG cc_start: 0.5277 (OUTLIER) cc_final: 0.4733 (ttm170) REVERT: C 316 GLU cc_start: 0.7511 (mm-30) cc_final: 0.7179 (mm-30) REVERT: C 328 LYS cc_start: 0.7874 (ttmt) cc_final: 0.7238 (pttp) REVERT: D 25 ASP cc_start: 0.7801 (m-30) cc_final: 0.7278 (p0) REVERT: D 57 GLU cc_start: 0.7492 (mm-30) cc_final: 0.6819 (mt-10) REVERT: D 78 ASN cc_start: 0.8289 (t0) cc_final: 0.7610 (t0) REVERT: D 80 ASP cc_start: 0.7215 (m-30) cc_final: 0.6892 (m-30) REVERT: D 178 LEU cc_start: 0.7611 (OUTLIER) cc_final: 0.6934 (pp) REVERT: D 225 ASN cc_start: 0.7487 (t0) cc_final: 0.7051 (t0) REVERT: D 276 GLU cc_start: 0.7812 (OUTLIER) cc_final: 0.7577 (tt0) REVERT: D 305 MET cc_start: 0.8329 (mmm) cc_final: 0.7780 (mmt) REVERT: D 329 ILE cc_start: 0.8381 (OUTLIER) cc_final: 0.8103 (mp) REVERT: D 356 TRP cc_start: 0.8267 (OUTLIER) cc_final: 0.6557 (m-90) REVERT: P 11 VAL cc_start: 0.7554 (t) cc_final: 0.7195 (m) REVERT: P 37 ARG cc_start: 0.7348 (ttm110) cc_final: 0.7063 (ttp80) REVERT: P 64 GLN cc_start: 0.6706 (tp40) cc_final: 0.6234 (mp10) REVERT: P 96 ARG cc_start: 0.7118 (OUTLIER) cc_final: 0.6794 (tpp-160) REVERT: P 106 GLU cc_start: 0.6330 (mp0) cc_final: 0.5971 (mp0) REVERT: P 156 ARG cc_start: 0.7565 (tpp80) cc_final: 0.6186 (tmt170) REVERT: P 157 ASN cc_start: 0.6641 (t0) cc_final: 0.6411 (t0) REVERT: P 167 MET cc_start: 0.8312 (mtp) cc_final: 0.7914 (mtp) REVERT: P 183 LEU cc_start: 0.8106 (OUTLIER) cc_final: 0.7691 (tt) REVERT: P 234 LYS cc_start: 0.8293 (OUTLIER) cc_final: 0.7628 (mttm) REVERT: P 305 ARG cc_start: 0.7512 (ttm110) cc_final: 0.7175 (ttm-80) REVERT: P 316 GLU cc_start: 0.8016 (tt0) cc_final: 0.7141 (pp20) REVERT: P 442 LYS cc_start: 0.8265 (tptp) cc_final: 0.7440 (ptpp) REVERT: P 472 LEU cc_start: 0.7915 (mm) cc_final: 0.7638 (mt) REVERT: P 492 LYS cc_start: 0.8473 (tttp) cc_final: 0.8214 (tttp) REVERT: P 525 ASP cc_start: 0.7784 (m-30) cc_final: 0.7199 (t0) REVERT: P 537 GLU cc_start: 0.7235 (tt0) cc_final: 0.6869 (pt0) REVERT: P 553 LYS cc_start: 0.7714 (mmtm) cc_final: 0.7244 (mppt) REVERT: P 571 MET cc_start: 0.7071 (OUTLIER) cc_final: 0.5853 (mpm) REVERT: P 597 LYS cc_start: 0.7452 (mttt) cc_final: 0.6891 (mmmt) REVERT: P 674 LYS cc_start: 0.6641 (OUTLIER) cc_final: 0.6205 (mppt) REVERT: R 52 MET cc_start: 0.8925 (ttt) cc_final: 0.8291 (ttm) REVERT: R 91 ARG cc_start: 0.6467 (tpp80) cc_final: 0.6118 (ttp80) REVERT: R 125 MET cc_start: 0.5671 (pp-130) cc_final: 0.5039 (ttt) outliers start: 65 outliers final: 42 residues processed: 251 average time/residue: 0.6604 time to fit residues: 181.4001 Evaluate side-chains 259 residues out of total 1694 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 202 time to evaluate : 0.576 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 37 ARG Chi-restraints excluded: chain B residue 68 LYS Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain B residue 159 VAL Chi-restraints excluded: chain B residue 237 GLU Chi-restraints excluded: chain B residue 247 VAL Chi-restraints excluded: chain B residue 252 ASN Chi-restraints excluded: chain B residue 323 SER Chi-restraints excluded: chain B residue 329 ILE Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 47 MET Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 122 ILE Chi-restraints excluded: chain C residue 155 SER Chi-restraints excluded: chain C residue 192 ILE Chi-restraints excluded: chain C residue 287 ILE Chi-restraints excluded: chain C residue 288 ASP Chi-restraints excluded: chain C residue 290 ARG Chi-restraints excluded: chain C residue 329 ILE Chi-restraints excluded: chain C residue 370 VAL Chi-restraints excluded: chain D residue 107 GLU Chi-restraints excluded: chain D residue 142 LEU Chi-restraints excluded: chain D residue 152 VAL Chi-restraints excluded: chain D residue 178 LEU Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 276 GLU Chi-restraints excluded: chain D residue 299 MET Chi-restraints excluded: chain D residue 329 ILE Chi-restraints excluded: chain D residue 355 MET Chi-restraints excluded: chain D residue 356 TRP Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain P residue 60 ILE Chi-restraints excluded: chain P residue 72 VAL Chi-restraints excluded: chain P residue 96 ARG Chi-restraints excluded: chain P residue 102 MET Chi-restraints excluded: chain P residue 112 THR Chi-restraints excluded: chain P residue 183 LEU Chi-restraints excluded: chain P residue 233 VAL Chi-restraints excluded: chain P residue 234 LYS Chi-restraints excluded: chain P residue 323 ILE Chi-restraints excluded: chain P residue 379 THR Chi-restraints excluded: chain P residue 381 VAL Chi-restraints excluded: chain P residue 391 GLU Chi-restraints excluded: chain P residue 444 ILE Chi-restraints excluded: chain P residue 453 LYS Chi-restraints excluded: chain P residue 482 VAL Chi-restraints excluded: chain P residue 571 MET Chi-restraints excluded: chain P residue 578 GLU Chi-restraints excluded: chain P residue 605 VAL Chi-restraints excluded: chain P residue 674 LYS Chi-restraints excluded: chain P residue 687 THR Chi-restraints excluded: chain P residue 697 VAL Chi-restraints excluded: chain P residue 714 HIS Chi-restraints excluded: chain R residue 1 MET Chi-restraints excluded: chain R residue 28 ILE Chi-restraints excluded: chain R residue 101 ILE Chi-restraints excluded: chain R residue 137 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 196 random chunks: chunk 31 optimal weight: 0.8980 chunk 18 optimal weight: 0.9990 chunk 187 optimal weight: 9.9990 chunk 180 optimal weight: 2.9990 chunk 176 optimal weight: 0.7980 chunk 23 optimal weight: 0.7980 chunk 163 optimal weight: 0.9990 chunk 168 optimal weight: 0.9980 chunk 7 optimal weight: 0.5980 chunk 70 optimal weight: 0.0000 chunk 84 optimal weight: 0.9990 overall best weight: 0.6184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: P 395 HIS ** P 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 108 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3937 r_free = 0.3937 target = 0.151986 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3608 r_free = 0.3608 target = 0.122720 restraints weight = 22498.312| |-----------------------------------------------------------------------------| r_work (start): 0.3601 rms_B_bonded: 2.06 r_work: 0.3513 rms_B_bonded: 2.53 restraints_weight: 0.5000 r_work: 0.3405 rms_B_bonded: 4.26 restraints_weight: 0.2500 r_work (final): 0.3405 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7436 moved from start: 0.3776 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 16072 Z= 0.177 Angle : 0.635 13.550 21746 Z= 0.317 Chirality : 0.043 0.162 2394 Planarity : 0.004 0.052 2808 Dihedral : 7.476 119.266 2211 Min Nonbonded Distance : 1.980 Molprobity Statistics. All-atom Clashscore : 6.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.11 % Favored : 96.89 % Rotamer: Outliers : 3.60 % Allowed : 18.89 % Favored : 77.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.05 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.28 (0.19), residues: 1960 helix: 0.30 (0.17), residues: 951 sheet: -0.32 (0.32), residues: 255 loop : 0.52 (0.24), residues: 754 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG P 305 TYR 0.020 0.001 TYR P 629 PHE 0.038 0.002 PHE P 713 TRP 0.023 0.002 TRP D 340 HIS 0.012 0.001 HIS R 108 Details of bonding type rmsd covalent geometry : bond 0.00423 (16072) covalent geometry : angle 0.63464 (21746) hydrogen bonds : bond 0.03436 ( 781) hydrogen bonds : angle 4.74290 ( 2088) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3920 Ramachandran restraints generated. 1960 Oldfield, 0 Emsley, 1960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 264 residues out of total 1694 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 203 time to evaluate : 0.605 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 37 ARG cc_start: 0.7780 (OUTLIER) cc_final: 0.7307 (tpp80) REVERT: B 51 ASP cc_start: 0.6917 (t0) cc_final: 0.6386 (p0) REVERT: B 59 GLN cc_start: 0.7915 (tt0) cc_final: 0.7420 (mm-40) REVERT: B 91 TYR cc_start: 0.6886 (m-80) cc_final: 0.6310 (t80) REVERT: B 95 ARG cc_start: 0.8489 (OUTLIER) cc_final: 0.8024 (mtp85) REVERT: B 123 MET cc_start: 0.8537 (mmp) cc_final: 0.7592 (mmm) REVERT: B 132 MET cc_start: 0.7765 (ppp) cc_final: 0.7460 (ppp) REVERT: B 137 GLN cc_start: 0.7954 (mt0) cc_final: 0.7607 (mt0) REVERT: B 176 MET cc_start: 0.7945 (mmm) cc_final: 0.7724 (mtt) REVERT: B 206 ARG cc_start: 0.7736 (ttp-110) cc_final: 0.6301 (tmm160) REVERT: B 238 LYS cc_start: 0.7922 (mmtt) cc_final: 0.7459 (mttt) REVERT: B 323 SER cc_start: 0.8426 (OUTLIER) cc_final: 0.8071 (t) REVERT: B 354 GLN cc_start: 0.8121 (pt0) cc_final: 0.7486 (pm20) REVERT: B 360 GLN cc_start: 0.8157 (tm-30) cc_final: 0.7546 (pm20) REVERT: C 95 ARG cc_start: 0.7666 (mtp85) cc_final: 0.7063 (mmp-170) REVERT: C 122 ILE cc_start: 0.7103 (OUTLIER) cc_final: 0.6527 (mp) REVERT: C 132 MET cc_start: 0.7378 (ppp) cc_final: 0.6914 (ppp) REVERT: C 241 GLU cc_start: 0.7703 (tt0) cc_final: 0.7327 (tt0) REVERT: C 290 ARG cc_start: 0.5267 (OUTLIER) cc_final: 0.4710 (ttm170) REVERT: C 316 GLU cc_start: 0.7501 (mm-30) cc_final: 0.7162 (mm-30) REVERT: C 328 LYS cc_start: 0.7844 (ttmt) cc_final: 0.7208 (pttp) REVERT: D 25 ASP cc_start: 0.7794 (m-30) cc_final: 0.7281 (p0) REVERT: D 57 GLU cc_start: 0.7486 (mm-30) cc_final: 0.6820 (mt-10) REVERT: D 78 ASN cc_start: 0.8285 (t0) cc_final: 0.7603 (t0) REVERT: D 80 ASP cc_start: 0.7209 (m-30) cc_final: 0.6885 (m-30) REVERT: D 178 LEU cc_start: 0.7625 (OUTLIER) cc_final: 0.6962 (pp) REVERT: D 225 ASN cc_start: 0.7476 (t0) cc_final: 0.7035 (t0) REVERT: D 276 GLU cc_start: 0.7798 (OUTLIER) cc_final: 0.7567 (tt0) REVERT: D 305 MET cc_start: 0.8321 (mmm) cc_final: 0.7773 (mmt) REVERT: D 329 ILE cc_start: 0.8371 (OUTLIER) cc_final: 0.8089 (mp) REVERT: D 356 TRP cc_start: 0.8251 (OUTLIER) cc_final: 0.6528 (m-90) REVERT: P 11 VAL cc_start: 0.7505 (t) cc_final: 0.7155 (m) REVERT: P 37 ARG cc_start: 0.7460 (ttm110) cc_final: 0.7185 (ttp80) REVERT: P 64 GLN cc_start: 0.6717 (tp40) cc_final: 0.6244 (mp10) REVERT: P 96 ARG cc_start: 0.7117 (OUTLIER) cc_final: 0.6801 (tpp-160) REVERT: P 106 GLU cc_start: 0.6358 (mp0) cc_final: 0.5992 (mp0) REVERT: P 156 ARG cc_start: 0.7557 (tpp80) cc_final: 0.6179 (tmt170) REVERT: P 157 ASN cc_start: 0.6631 (t0) cc_final: 0.6429 (t0) REVERT: P 167 MET cc_start: 0.8310 (mtp) cc_final: 0.7927 (mtp) REVERT: P 183 LEU cc_start: 0.8093 (OUTLIER) cc_final: 0.7683 (tt) REVERT: P 234 LYS cc_start: 0.8296 (OUTLIER) cc_final: 0.7629 (mttm) REVERT: P 316 GLU cc_start: 0.8014 (tt0) cc_final: 0.7139 (pp20) REVERT: P 442 LYS cc_start: 0.8280 (tptp) cc_final: 0.7439 (ptpp) REVERT: P 492 LYS cc_start: 0.8458 (tttp) cc_final: 0.8193 (tttp) REVERT: P 525 ASP cc_start: 0.7744 (m-30) cc_final: 0.7145 (t0) REVERT: P 537 GLU cc_start: 0.7237 (tt0) cc_final: 0.6872 (pt0) REVERT: P 553 LYS cc_start: 0.7693 (mmtm) cc_final: 0.7310 (mppt) REVERT: P 571 MET cc_start: 0.7048 (OUTLIER) cc_final: 0.5835 (mpm) REVERT: P 597 LYS cc_start: 0.7457 (mttt) cc_final: 0.6909 (mmmt) REVERT: P 674 LYS cc_start: 0.6618 (OUTLIER) cc_final: 0.6170 (mppt) REVERT: R 91 ARG cc_start: 0.6487 (tpp80) cc_final: 0.6124 (ttp80) REVERT: R 125 MET cc_start: 0.5810 (pp-130) cc_final: 0.5171 (ttt) outliers start: 61 outliers final: 45 residues processed: 246 average time/residue: 0.6794 time to fit residues: 183.3838 Evaluate side-chains 259 residues out of total 1694 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 200 time to evaluate : 0.622 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 37 ARG Chi-restraints excluded: chain B residue 68 LYS Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain B residue 159 VAL Chi-restraints excluded: chain B residue 237 GLU Chi-restraints excluded: chain B residue 247 VAL Chi-restraints excluded: chain B residue 252 ASN Chi-restraints excluded: chain B residue 313 MET Chi-restraints excluded: chain B residue 323 SER Chi-restraints excluded: chain B residue 329 ILE Chi-restraints excluded: chain C residue 16 LEU Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 47 MET Chi-restraints excluded: chain C residue 85 ILE Chi-restraints excluded: chain C residue 122 ILE Chi-restraints excluded: chain C residue 155 SER Chi-restraints excluded: chain C residue 192 ILE Chi-restraints excluded: chain C residue 287 ILE Chi-restraints excluded: chain C residue 288 ASP Chi-restraints excluded: chain C residue 290 ARG Chi-restraints excluded: chain C residue 329 ILE Chi-restraints excluded: chain C residue 370 VAL Chi-restraints excluded: chain D residue 107 GLU Chi-restraints excluded: chain D residue 142 LEU Chi-restraints excluded: chain D residue 152 VAL Chi-restraints excluded: chain D residue 178 LEU Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 276 GLU Chi-restraints excluded: chain D residue 299 MET Chi-restraints excluded: chain D residue 329 ILE Chi-restraints excluded: chain D residue 355 MET Chi-restraints excluded: chain D residue 356 TRP Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain P residue 60 ILE Chi-restraints excluded: chain P residue 72 VAL Chi-restraints excluded: chain P residue 96 ARG Chi-restraints excluded: chain P residue 102 MET Chi-restraints excluded: chain P residue 112 THR Chi-restraints excluded: chain P residue 183 LEU Chi-restraints excluded: chain P residue 233 VAL Chi-restraints excluded: chain P residue 234 LYS Chi-restraints excluded: chain P residue 323 ILE Chi-restraints excluded: chain P residue 379 THR Chi-restraints excluded: chain P residue 381 VAL Chi-restraints excluded: chain P residue 391 GLU Chi-restraints excluded: chain P residue 444 ILE Chi-restraints excluded: chain P residue 453 LYS Chi-restraints excluded: chain P residue 482 VAL Chi-restraints excluded: chain P residue 571 MET Chi-restraints excluded: chain P residue 578 GLU Chi-restraints excluded: chain P residue 605 VAL Chi-restraints excluded: chain P residue 674 LYS Chi-restraints excluded: chain P residue 687 THR Chi-restraints excluded: chain P residue 697 VAL Chi-restraints excluded: chain P residue 714 HIS Chi-restraints excluded: chain R residue 1 MET Chi-restraints excluded: chain R residue 28 ILE Chi-restraints excluded: chain R residue 101 ILE Chi-restraints excluded: chain R residue 137 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 196 random chunks: chunk 62 optimal weight: 0.1980 chunk 49 optimal weight: 0.9980 chunk 139 optimal weight: 0.0060 chunk 161 optimal weight: 0.9980 chunk 0 optimal weight: 2.9990 chunk 119 optimal weight: 0.8980 chunk 103 optimal weight: 0.3980 chunk 68 optimal weight: 2.9990 chunk 46 optimal weight: 0.6980 chunk 116 optimal weight: 1.9990 chunk 151 optimal weight: 0.5980 overall best weight: 0.3796 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: P 395 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3951 r_free = 0.3951 target = 0.152394 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.3626 r_free = 0.3626 target = 0.123375 restraints weight = 22512.180| |-----------------------------------------------------------------------------| r_work (start): 0.3622 rms_B_bonded: 2.06 r_work: 0.3534 rms_B_bonded: 2.55 restraints_weight: 0.5000 r_work: 0.3427 rms_B_bonded: 4.27 restraints_weight: 0.2500 r_work (final): 0.3427 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7411 moved from start: 0.3868 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 16072 Z= 0.132 Angle : 0.596 13.462 21746 Z= 0.297 Chirality : 0.042 0.167 2394 Planarity : 0.004 0.053 2808 Dihedral : 7.287 117.026 2211 Min Nonbonded Distance : 1.971 Molprobity Statistics. All-atom Clashscore : 6.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.06 % Favored : 96.94 % Rotamer: Outliers : 3.48 % Allowed : 18.95 % Favored : 77.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.05 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.59 (0.20), residues: 1960 helix: 0.55 (0.17), residues: 936 sheet: -0.24 (0.32), residues: 254 loop : 0.69 (0.24), residues: 770 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG P 97 TYR 0.019 0.001 TYR P 629 PHE 0.014 0.001 PHE R 69 TRP 0.018 0.002 TRP D 340 HIS 0.004 0.001 HIS C 161 Details of bonding type rmsd covalent geometry : bond 0.00313 (16072) covalent geometry : angle 0.59561 (21746) hydrogen bonds : bond 0.03176 ( 781) hydrogen bonds : angle 4.60008 ( 2088) =============================================================================== Job complete usr+sys time: 6989.44 seconds wall clock time: 119 minutes 40.48 seconds (7180.48 seconds total)