Starting phenix.real_space_refine on Sat Jul 4 12:32:21 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, restraint, /net/cci-nas-00/data/ceres_data/7w0d_32239/07_2026/7w0d_32239.cif Found real_map, /net/cci-nas-00/data/ceres_data/7w0d_32239/07_2026/7w0d_32239.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.18 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7w0d_32239/07_2026/7w0d_32239.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7w0d_32239/07_2026/7w0d_32239.map" restraint_files = "/net/cci-nas-00/data/ceres_data/7w0d_32239/07_2026/7w0d_32239.cif" default_restraint = "/net/cci-nas-00/data/ceres_data/7w0d_32239/07_2026/7w0d_32239.cif" model { file = "/net/cci-nas-00/data/ceres_data/7w0d_32239/07_2026/7w0d_32239.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7w0d_32239/07_2026/7w0d_32239.cif" } resolution = 4.18 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.005 sd= 0.038 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 107 5.49 5 Mg 2 5.21 5 S 102 5.16 5 C 12567 2.51 5 N 3476 2.21 5 O 4068 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 12 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 20322 Number of models: 1 Model: "" Number of chains: 8 Chain: "B" Number of atoms: 144 Number of conformers: 1 Conformer: "" Number of residues, atoms: 16, 144 Classifications: {'peptide': 16} Modifications used: {'COO': 1} Link IDs: {'TRANS': 15} Chain: "D" Number of atoms: 1103 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 1103 Classifications: {'RNA': 52} Modifications used: {'rna3p_pur': 25, 'rna3p_pyr': 27} Link IDs: {'rna3p': 51} Chain: "G" Number of atoms: 117 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 117 Classifications: {'peptide': 13} Modifications used: {'COO': 1} Link IDs: {'TRANS': 12} Chain: "A" Number of atoms: 12490 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1544, 12490 Classifications: {'peptide': 1544} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 63, 'TRANS': 1480} Chain breaks: 2 Chain: "F" Number of atoms: 5312 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5312 Classifications: {'peptide': 660} Link IDs: {'PTRANS': 22, 'TRANS': 637} Chain: "C" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 1100 Classifications: {'RNA': 52} Modifications used: {'5*END': 1, 'rna2p_pyr': 2, 'rna3p_pur': 25, 'rna3p_pyr': 25} Link IDs: {'rna2p': 1, 'rna3p': 50} Chain: "A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 4.35, per 1000 atoms: 0.21 Number of scatterers: 20322 At special positions: 0 Unit cell: (127.735, 100.672, 204.592, 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 102 16.00 P 107 15.00 Mg 2 11.99 O 4068 8.00 N 3476 7.00 C 12567 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: 1.83 Conformation dependent library (CDL) restraints added in 840.4 milliseconds 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4268 Finding SS restraints... Secondary structure from input PDB file: 102 helices and 15 sheets defined 54.5% alpha, 9.2% beta 43 base pairs and 79 stacking pairs defined. Time for finding SS restraints: 2.78 Creating SS restraints... Processing helix chain 'A' and resid 9 through 22 removed outlier: 3.610A pdb=" N LEU A 13 " --> pdb=" O ARG A 9 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ARG A 14 " --> pdb=" O GLY A 10 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LYS A 21 " --> pdb=" O ASP A 17 " (cutoff:3.500A) Processing helix chain 'A' and resid 33 through 43 Processing helix chain 'A' and resid 66 through 81 Processing helix chain 'A' and resid 93 through 97 removed outlier: 4.012A pdb=" N ASP A 96 " --> pdb=" O GLY A 93 " (cutoff:3.500A) Processing helix chain 'A' and resid 99 through 108 removed outlier: 4.625A pdb=" N GLU A 105 " --> pdb=" O MET A 101 " (cutoff:3.500A) Processing helix chain 'A' and resid 115 through 125 removed outlier: 3.668A pdb=" N PHE A 119 " --> pdb=" O THR A 115 " (cutoff:3.500A) Processing helix chain 'A' and resid 129 through 131 No H-bonds generated for 'chain 'A' and resid 129 through 131' Processing helix chain 'A' and resid 141 through 144 Processing helix chain 'A' and resid 148 through 160 removed outlier: 3.502A pdb=" N LEU A 156 " --> pdb=" O GLU A 152 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N PHE A 157 " --> pdb=" O PHE A 153 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N THR A 158 " --> pdb=" O MET A 154 " (cutoff:3.500A) Processing helix chain 'A' and resid 183 through 195 removed outlier: 3.711A pdb=" N LYS A 187 " --> pdb=" O ASN A 183 " (cutoff:3.500A) Processing helix chain 'A' and resid 204 through 213 removed outlier: 4.133A pdb=" N ASN A 210 " --> pdb=" O LYS A 206 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N VAL A 211 " --> pdb=" O GLU A 207 " (cutoff:3.500A) Processing helix chain 'A' and resid 232 through 252 removed outlier: 3.893A pdb=" N ARG A 236 " --> pdb=" O LEU A 232 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LEU A 237 " --> pdb=" O THR A 233 " (cutoff:3.500A) Processing helix chain 'A' and resid 271 through 292 Processing helix chain 'A' and resid 293 through 314 removed outlier: 3.885A pdb=" N ILE A 301 " --> pdb=" O SER A 297 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N SER A 302 " --> pdb=" O ILE A 298 " (cutoff:3.500A) Processing helix chain 'A' and resid 316 through 343 Processing helix chain 'A' and resid 350 through 363 Processing helix chain 'A' and resid 364 through 379 Processing helix chain 'A' and resid 394 through 410 removed outlier: 3.580A pdb=" N CYS A 398 " --> pdb=" O ARG A 394 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYS A 399 " --> pdb=" O ARG A 395 " (cutoff:3.500A) Processing helix chain 'A' and resid 445 through 452 Processing helix chain 'A' and resid 461 through 465 Processing helix chain 'A' and resid 484 through 495 removed outlier: 3.755A pdb=" N TYR A 488 " --> pdb=" O THR A 484 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ALA A 495 " --> pdb=" O SER A 491 " (cutoff:3.500A) Processing helix chain 'A' and resid 510 through 534 removed outlier: 3.792A pdb=" N GLN A 516 " --> pdb=" O GLU A 512 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ILE A 528 " --> pdb=" O ALA A 524 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA A 529 " --> pdb=" O HIS A 525 " (cutoff:3.500A) Processing helix chain 'A' and resid 543 through 552 removed outlier: 4.296A pdb=" N PHE A 551 " --> pdb=" O ILE A 547 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLN A 552 " --> pdb=" O LYS A 548 " (cutoff:3.500A) Processing helix chain 'A' and resid 561 through 563 No H-bonds generated for 'chain 'A' and resid 561 through 563' Processing helix chain 'A' and resid 567 through 569 No H-bonds generated for 'chain 'A' and resid 567 through 569' Processing helix chain 'A' and resid 570 through 582 removed outlier: 3.775A pdb=" N ILE A 582 " --> pdb=" O TYR A 578 " (cutoff:3.500A) Processing helix chain 'A' and resid 598 through 606 Processing helix chain 'A' and resid 608 through 613 removed outlier: 4.426A pdb=" N GLY A 612 " --> pdb=" O VAL A 608 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LYS A 613 " --> pdb=" O SER A 609 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 608 through 613' Processing helix chain 'A' and resid 637 through 656 Processing helix chain 'A' and resid 667 through 680 removed outlier: 3.825A pdb=" N ARG A 671 " --> pdb=" O THR A 667 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N ASP A 677 " --> pdb=" O ALA A 673 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N VAL A 678 " --> pdb=" O SER A 674 " (cutoff:3.500A) Processing helix chain 'A' and resid 683 through 687 Processing helix chain 'A' and resid 741 through 748 Processing helix chain 'A' and resid 792 through 810 removed outlier: 3.709A pdb=" N PHE A 807 " --> pdb=" O HIS A 803 " (cutoff:3.500A) Processing helix chain 'A' and resid 845 through 852 Processing helix chain 'A' and resid 862 through 869 removed outlier: 4.316A pdb=" N GLN A 868 " --> pdb=" O GLN A 864 " (cutoff:3.500A) Processing helix chain 'A' and resid 916 through 930 removed outlier: 3.505A pdb=" N MET A 922 " --> pdb=" O TYR A 918 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N ASN A 927 " --> pdb=" O SER A 923 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N ARG A 928 " --> pdb=" O LYS A 924 " (cutoff:3.500A) Processing helix chain 'A' and resid 960 through 965 Processing helix chain 'A' and resid 972 through 976 removed outlier: 3.515A pdb=" N CYS A 976 " --> pdb=" O PRO A 973 " (cutoff:3.500A) Processing helix chain 'A' and resid 982 through 991 removed outlier: 3.568A pdb=" N ILE A 990 " --> pdb=" O TRP A 986 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N PHE A 991 " --> pdb=" O LEU A 987 " (cutoff:3.500A) Processing helix chain 'A' and resid 991 through 1016 removed outlier: 3.680A pdb=" N HIS A1004 " --> pdb=" O TYR A1000 " (cutoff:3.500A) Processing helix chain 'A' and resid 1020 through 1024 Processing helix chain 'A' and resid 1174 through 1182 Processing helix chain 'A' and resid 1183 through 1186 Processing helix chain 'A' and resid 1190 through 1199 Processing helix chain 'A' and resid 1209 through 1232 removed outlier: 4.020A pdb=" N ILE A1214 " --> pdb=" O GLU A1210 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU A1215 " --> pdb=" O ARG A1211 " (cutoff:3.500A) Processing helix chain 'A' and resid 1236 through 1248 removed outlier: 3.541A pdb=" N LEU A1240 " --> pdb=" O ASN A1236 " (cutoff:3.500A) Processing helix chain 'A' and resid 1249 through 1259 removed outlier: 3.780A pdb=" N ASP A1259 " --> pdb=" O PHE A1255 " (cutoff:3.500A) Processing helix chain 'A' and resid 1262 through 1266 removed outlier: 3.518A pdb=" N LEU A1266 " --> pdb=" O PRO A1263 " (cutoff:3.500A) Processing helix chain 'A' and resid 1272 through 1277 removed outlier: 3.574A pdb=" N TRP A1277 " --> pdb=" O PRO A1273 " (cutoff:3.500A) Processing helix chain 'A' and resid 1285 through 1294 Processing helix chain 'A' and resid 1295 through 1300 removed outlier: 3.853A pdb=" N LYS A1300 " --> pdb=" O PRO A1296 " (cutoff:3.500A) Processing helix chain 'A' and resid 1303 through 1310 removed outlier: 3.937A pdb=" N LEU A1310 " --> pdb=" O ASN A1306 " (cutoff:3.500A) Processing helix chain 'A' and resid 1313 through 1319 Processing helix chain 'A' and resid 1324 through 1337 Processing helix chain 'A' and resid 1338 through 1341 Processing helix chain 'A' and resid 1348 through 1353 Processing helix chain 'A' and resid 1362 through 1381 removed outlier: 3.746A pdb=" N ILE A1366 " --> pdb=" O PRO A1362 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLU A1371 " --> pdb=" O ALA A1367 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N VAL A1376 " --> pdb=" O ALA A1372 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ILE A1377 " --> pdb=" O LEU A1373 " (cutoff:3.500A) Processing helix chain 'A' and resid 1382 through 1393 removed outlier: 4.210A pdb=" N LYS A1388 " --> pdb=" O GLN A1384 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N MET A1389 " --> pdb=" O HIS A1385 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N LEU A1390 " --> pdb=" O ALA A1386 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N GLU A1391 " --> pdb=" O PHE A1387 " (cutoff:3.500A) Processing helix chain 'A' and resid 1402 through 1406 removed outlier: 3.518A pdb=" N GLN A1406 " --> pdb=" O PRO A1403 " (cutoff:3.500A) Processing helix chain 'A' and resid 1408 through 1412 Processing helix chain 'A' and resid 1416 through 1420 Processing helix chain 'A' and resid 1425 through 1430 removed outlier: 4.081A pdb=" N PHE A1429 " --> pdb=" O GLU A1425 " (cutoff:3.500A) Processing helix chain 'A' and resid 1432 through 1441 removed outlier: 3.739A pdb=" N LEU A1436 " --> pdb=" O ASN A1432 " (cutoff:3.500A) Processing helix chain 'A' and resid 1447 through 1454 Processing helix chain 'A' and resid 1468 through 1491 removed outlier: 4.640A pdb=" N ILE A1474 " --> pdb=" O GLU A1470 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ALA A1477 " --> pdb=" O PHE A1473 " (cutoff:3.500A) Processing helix chain 'A' and resid 1495 through 1508 removed outlier: 4.212A pdb=" N ASP A1501 " --> pdb=" O GLY A1497 " (cutoff:3.500A) Processing helix chain 'A' and resid 1508 through 1519 Processing helix chain 'A' and resid 1530 through 1547 removed outlier: 3.587A pdb=" N GLU A1534 " --> pdb=" O ALA A1530 " (cutoff:3.500A) Processing helix chain 'A' and resid 1609 through 1628 removed outlier: 3.840A pdb=" N GLY A1613 " --> pdb=" O PRO A1609 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ILE A1620 " --> pdb=" O LEU A1616 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ALA A1621 " --> pdb=" O GLU A1617 " (cutoff:3.500A) Processing helix chain 'A' and resid 1629 through 1651 removed outlier: 3.649A pdb=" N THR A1633 " --> pdb=" O ASP A1629 " (cutoff:3.500A) Proline residue: A1643 - end of helix removed outlier: 3.724A pdb=" N ARG A1650 " --> pdb=" O GLN A1646 " (cutoff:3.500A) Processing helix chain 'A' and resid 1657 through 1662 Processing helix chain 'A' and resid 1701 through 1722 Processing helix chain 'F' and resid 9 through 22 removed outlier: 4.242A pdb=" N ARG F 14 " --> pdb=" O GLY F 10 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS F 21 " --> pdb=" O ASP F 17 " (cutoff:3.500A) Processing helix chain 'F' and resid 33 through 45 Processing helix chain 'F' and resid 46 through 49 Processing helix chain 'F' and resid 52 through 56 Processing helix chain 'F' and resid 66 through 81 Processing helix chain 'F' and resid 89 through 97 removed outlier: 5.902A pdb=" N VAL F 94 " --> pdb=" O GLU F 91 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N ASP F 95 " --> pdb=" O GLN F 92 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ASP F 96 " --> pdb=" O GLY F 93 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N TRP F 97 " --> pdb=" O VAL F 94 " (cutoff:3.500A) Processing helix chain 'F' and resid 99 through 109 removed outlier: 4.607A pdb=" N GLU F 105 " --> pdb=" O MET F 101 " (cutoff:3.500A) Processing helix chain 'F' and resid 116 through 125 Processing helix chain 'F' and resid 129 through 131 No H-bonds generated for 'chain 'F' and resid 129 through 131' Processing helix chain 'F' and resid 140 through 144 Processing helix chain 'F' and resid 148 through 160 removed outlier: 3.949A pdb=" N LEU F 156 " --> pdb=" O GLU F 152 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N PHE F 157 " --> pdb=" O PHE F 153 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N THR F 158 " --> pdb=" O MET F 154 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ILE F 159 " --> pdb=" O ARG F 155 " (cutoff:3.500A) Processing helix chain 'F' and resid 183 through 195 removed outlier: 3.626A pdb=" N GLU F 190 " --> pdb=" O THR F 186 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LEU F 191 " --> pdb=" O LYS F 187 " (cutoff:3.500A) Processing helix chain 'F' and resid 208 through 213 Processing helix chain 'F' and resid 232 through 252 removed outlier: 3.999A pdb=" N ARG F 236 " --> pdb=" O LEU F 232 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N ASP F 250 " --> pdb=" O TYR F 246 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N LEU F 251 " --> pdb=" O VAL F 247 " (cutoff:3.500A) Processing helix chain 'F' and resid 271 through 313 removed outlier: 7.439A pdb=" N ILE F 293 " --> pdb=" O LYS F 289 " (cutoff:3.500A) removed outlier: 9.869A pdb=" N TYR F 294 " --> pdb=" O GLU F 290 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ALA F 295 " --> pdb=" O TYR F 291 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ILE F 304 " --> pdb=" O ILE F 300 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N VAL F 305 " --> pdb=" O ILE F 301 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLU F 306 " --> pdb=" O SER F 302 " (cutoff:3.500A) Processing helix chain 'F' and resid 316 through 344 removed outlier: 3.550A pdb=" N MET F 322 " --> pdb=" O SER F 318 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N MET F 344 " --> pdb=" O LYS F 340 " (cutoff:3.500A) Processing helix chain 'F' and resid 350 through 362 Processing helix chain 'F' and resid 364 through 379 removed outlier: 3.523A pdb=" N GLN F 368 " --> pdb=" O THR F 364 " (cutoff:3.500A) Processing helix chain 'F' and resid 382 through 386 Processing helix chain 'F' and resid 394 through 411 removed outlier: 3.805A pdb=" N CYS F 398 " --> pdb=" O ARG F 394 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N LYS F 399 " --> pdb=" O ARG F 395 " (cutoff:3.500A) Processing helix chain 'F' and resid 412 through 416 Processing helix chain 'F' and resid 445 through 452 Processing helix chain 'F' and resid 484 through 495 removed outlier: 3.576A pdb=" N ALA F 495 " --> pdb=" O SER F 491 " (cutoff:3.500A) Processing helix chain 'F' and resid 510 through 535 Processing helix chain 'F' and resid 543 through 552 Processing helix chain 'F' and resid 567 through 569 No H-bonds generated for 'chain 'F' and resid 567 through 569' Processing helix chain 'F' and resid 570 through 582 removed outlier: 3.638A pdb=" N THR F 581 " --> pdb=" O ARG F 577 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ILE F 582 " --> pdb=" O TYR F 578 " (cutoff:3.500A) Processing helix chain 'F' and resid 598 through 606 Processing helix chain 'F' and resid 607 through 611 Processing helix chain 'F' and resid 637 through 656 removed outlier: 3.937A pdb=" N ILE F 643 " --> pdb=" O LYS F 639 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N SER F 655 " --> pdb=" O LYS F 651 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU F 656 " --> pdb=" O VAL F 652 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'B' and resid 357 through 358 removed outlier: 6.210A pdb=" N THR A 219 " --> pdb=" O PHE A 502 " (cutoff:3.500A) removed outlier: 7.957A pdb=" N LEU A 504 " --> pdb=" O THR A 219 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N VAL A 221 " --> pdb=" O LEU A 504 " (cutoff:3.500A) removed outlier: 8.207A pdb=" N THR A 506 " --> pdb=" O VAL A 221 " (cutoff:3.500A) removed outlier: 6.051A pdb=" N VAL A 223 " --> pdb=" O THR A 506 " (cutoff:3.500A) removed outlier: 5.843A pdb=" N VAL A 476 " --> pdb=" O VAL A 503 " (cutoff:3.500A) removed outlier: 7.789A pdb=" N PHE A 505 " --> pdb=" O VAL A 476 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ILE A 478 " --> pdb=" O PHE A 505 " (cutoff:3.500A) removed outlier: 8.870A pdb=" N ALA A 507 " --> pdb=" O ILE A 478 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N CYS A 388 " --> pdb=" O MET A 458 " (cutoff:3.500A) removed outlier: 8.318A pdb=" N CYS A 460 " --> pdb=" O CYS A 388 " (cutoff:3.500A) removed outlier: 6.048A pdb=" N VAL A 390 " --> pdb=" O CYS A 460 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLN A 422 " --> pdb=" O ILE A 459 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'G' and resid 357 through 358 removed outlier: 3.572A pdb=" N ILE G 357 " --> pdb=" O MET F 222 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N MET F 222 " --> pdb=" O ILE G 357 " (cutoff:3.500A) removed outlier: 6.065A pdb=" N THR F 219 " --> pdb=" O PHE F 502 " (cutoff:3.500A) removed outlier: 7.650A pdb=" N LEU F 504 " --> pdb=" O THR F 219 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N VAL F 221 " --> pdb=" O LEU F 504 " (cutoff:3.500A) removed outlier: 8.296A pdb=" N THR F 506 " --> pdb=" O VAL F 221 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N VAL F 223 " --> pdb=" O THR F 506 " (cutoff:3.500A) removed outlier: 6.165A pdb=" N LEU F 389 " --> pdb=" O PHE F 477 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 85 through 88 removed outlier: 3.742A pdb=" N GLY A 114 " --> pdb=" O PHE A 62 " (cutoff:3.500A) removed outlier: 7.867A pdb=" N ARG A 59 " --> pdb=" O SER A 134 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N VAL A 136 " --> pdb=" O ARG A 59 " (cutoff:3.500A) removed outlier: 6.871A pdb=" N LEU A 61 " --> pdb=" O VAL A 136 " (cutoff:3.500A) removed outlier: 5.887A pdb=" N ILE A 138 " --> pdb=" O LEU A 61 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N MET A 63 " --> pdb=" O ILE A 138 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLY A 24 " --> pdb=" O VAL A 168 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLY A 170 " --> pdb=" O GLY A 24 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N ILE A 25 " --> pdb=" O ILE A 200 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 558 through 559 Processing sheet with id=AA5, first strand: chain 'A' and resid 594 through 596 removed outlier: 3.508A pdb=" N ILE A 630 " --> pdb=" O ILE A 618 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 703 through 706 removed outlier: 4.014A pdb=" N ARG A 703 " --> pdb=" O ILE A1361 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 768 through 772 removed outlier: 3.549A pdb=" N ARG A 780 " --> pdb=" O PHE A 730 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 768 through 772 removed outlier: 3.549A pdb=" N ARG A 780 " --> pdb=" O PHE A 730 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N TYR A 754 " --> pdb=" O ILE A 729 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU A 830 " --> pdb=" O LEU A 757 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 819 through 820 Processing sheet with id=AB1, first strand: chain 'A' and resid 969 through 971 removed outlier: 4.723A pdb=" N VAL A 969 " --> pdb=" O VAL A 942 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N MET A 939 " --> pdb=" O VAL A 898 " (cutoff:3.500A) removed outlier: 5.213A pdb=" N VAL A 898 " --> pdb=" O MET A 939 " (cutoff:3.500A) removed outlier: 6.921A pdb=" N GLU A 941 " --> pdb=" O THR A 896 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N THR A 883 " --> pdb=" O PHE A 977 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 1669 through 1670 removed outlier: 3.655A pdb=" N CYS A1684 " --> pdb=" O VAL A1695 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 1674 through 1676 removed outlier: 3.743A pdb=" N ILE A1674 " --> pdb=" O MET A1681 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N MET A1681 " --> pdb=" O ILE A1674 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'F' and resid 85 through 88 removed outlier: 5.693A pdb=" N GLY F 86 " --> pdb=" O VAL F 113 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N THR F 115 " --> pdb=" O GLY F 86 " (cutoff:3.500A) removed outlier: 7.641A pdb=" N TYR F 88 " --> pdb=" O THR F 115 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N GLY F 114 " --> pdb=" O PHE F 62 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N CYS F 64 " --> pdb=" O GLY F 114 " (cutoff:3.500A) removed outlier: 7.054A pdb=" N ARG F 59 " --> pdb=" O SER F 134 " (cutoff:3.500A) removed outlier: 6.028A pdb=" N VAL F 136 " --> pdb=" O ARG F 59 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N LEU F 61 " --> pdb=" O VAL F 136 " (cutoff:3.500A) removed outlier: 5.173A pdb=" N ILE F 138 " --> pdb=" O LEU F 61 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N MET F 63 " --> pdb=" O ILE F 138 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N ARG F 167 " --> pdb=" O SER F 134 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLY F 24 " --> pdb=" O VAL F 168 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR F 172 " --> pdb=" O VAL F 26 " (cutoff:3.500A) removed outlier: 6.020A pdb=" N ILE F 25 " --> pdb=" O ILE F 200 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'F' and resid 558 through 559 Processing sheet with id=AB6, first strand: chain 'F' and resid 593 through 597 removed outlier: 4.437A pdb=" N VAL F 615 " --> pdb=" O LEU F 597 " (cutoff:3.500A) 833 hydrogen bonds defined for protein. 2355 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 101 hydrogen bonds 202 hydrogen bond angles 0 basepair planarities 43 basepair parallelities 79 stacking parallelities Total time for adding SS restraints: 5.44 Time building geometry restraints manager: 2.41 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 3891 1.33 - 1.45: 5494 1.45 - 1.57: 11196 1.57 - 1.70: 211 1.70 - 1.82: 160 Bond restraints: 20952 Sorted by residual: bond pdb=" CA SER F 462 " pdb=" C SER F 462 " ideal model delta sigma weight residual 1.523 1.547 -0.024 1.34e-02 5.57e+03 3.11e+00 bond pdb=" CD GLN F 520 " pdb=" OE1 GLN F 520 " ideal model delta sigma weight residual 1.231 1.206 0.025 1.90e-02 2.77e+03 1.72e+00 bond pdb=" CD GLU A 209 " pdb=" OE1 GLU A 209 " ideal model delta sigma weight residual 1.249 1.228 0.021 1.90e-02 2.77e+03 1.21e+00 bond pdb=" CA GLU F 140 " pdb=" CB GLU F 140 " ideal model delta sigma weight residual 1.527 1.545 -0.018 1.70e-02 3.46e+03 1.17e+00 bond pdb=" N GLU A 499 " pdb=" CA GLU A 499 " ideal model delta sigma weight residual 1.457 1.471 -0.014 1.29e-02 6.01e+03 1.15e+00 ... (remaining 20947 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.46: 28567 2.46 - 4.92: 237 4.92 - 7.38: 27 7.38 - 9.84: 6 9.84 - 12.30: 2 Bond angle restraints: 28839 Sorted by residual: angle pdb=" C LYS F 164 " pdb=" N LEU F 165 " pdb=" CA LEU F 165 " ideal model delta sigma weight residual 120.94 133.24 -12.30 1.90e+00 2.77e-01 4.19e+01 angle pdb=" N GLN F 520 " pdb=" CA GLN F 520 " pdb=" CB GLN F 520 " ideal model delta sigma weight residual 110.28 116.73 -6.45 1.55e+00 4.16e-01 1.73e+01 angle pdb=" C LYS A 164 " pdb=" N LEU A 165 " pdb=" CA LEU A 165 " ideal model delta sigma weight residual 120.69 131.59 -10.90 2.95e+00 1.15e-01 1.37e+01 angle pdb=" C TYR F 519 " pdb=" N GLN F 520 " pdb=" CA GLN F 520 " ideal model delta sigma weight residual 120.31 115.31 5.00 1.52e+00 4.33e-01 1.08e+01 angle pdb=" N ASP F 636 " pdb=" CA ASP F 636 " pdb=" C ASP F 636 " ideal model delta sigma weight residual 111.03 114.68 -3.65 1.11e+00 8.12e-01 1.08e+01 ... (remaining 28834 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.75: 11318 18.75 - 37.51: 980 37.51 - 56.26: 111 56.26 - 75.02: 42 75.02 - 93.77: 13 Dihedral angle restraints: 12464 sinusoidal: 5887 harmonic: 6577 Sorted by residual: dihedral pdb=" CA ILE A1654 " pdb=" C ILE A1654 " pdb=" N ASN A1655 " pdb=" CA ASN A1655 " ideal model delta harmonic sigma weight residual 180.00 153.76 26.24 0 5.00e+00 4.00e-02 2.75e+01 dihedral pdb=" C5' ADP A1802 " pdb=" O5' ADP A1802 " pdb=" PA ADP A1802 " pdb=" O2A ADP A1802 " ideal model delta sinusoidal sigma weight residual -60.00 -153.77 93.77 1 2.00e+01 2.50e-03 2.56e+01 dihedral pdb=" CA MET A 101 " pdb=" C MET A 101 " pdb=" N TRP A 102 " pdb=" CA TRP A 102 " ideal model delta harmonic sigma weight residual 180.00 155.75 24.25 0 5.00e+00 4.00e-02 2.35e+01 ... (remaining 12461 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.032: 2253 0.032 - 0.064: 732 0.064 - 0.096: 231 0.096 - 0.128: 103 0.128 - 0.160: 15 Chirality restraints: 3334 Sorted by residual: chirality pdb=" CG LEU F 249 " pdb=" CB LEU F 249 " pdb=" CD1 LEU F 249 " pdb=" CD2 LEU F 249 " both_signs ideal model delta sigma weight residual False -2.59 -2.43 -0.16 2.00e-01 2.50e+01 6.37e-01 chirality pdb=" CA MET A 208 " pdb=" N MET A 208 " pdb=" C MET A 208 " pdb=" CB MET A 208 " both_signs ideal model delta sigma weight residual False 2.51 2.36 0.15 2.00e-01 2.50e+01 5.80e-01 chirality pdb=" CA ILE F 138 " pdb=" N ILE F 138 " pdb=" C ILE F 138 " pdb=" CB ILE F 138 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.47e-01 ... (remaining 3331 not shown) Planarity restraints: 3299 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LYS A1402 " -0.028 5.00e-02 4.00e+02 4.29e-02 2.95e+00 pdb=" N PRO A1403 " 0.074 5.00e-02 4.00e+02 pdb=" CA PRO A1403 " -0.022 5.00e-02 4.00e+02 pdb=" CD PRO A1403 " -0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB TRP A1634 " 0.015 2.00e-02 2.50e+03 1.02e-02 2.59e+00 pdb=" CG TRP A1634 " -0.027 2.00e-02 2.50e+03 pdb=" CD1 TRP A1634 " 0.007 2.00e-02 2.50e+03 pdb=" CD2 TRP A1634 " -0.000 2.00e-02 2.50e+03 pdb=" NE1 TRP A1634 " 0.000 2.00e-02 2.50e+03 pdb=" CE2 TRP A1634 " 0.000 2.00e-02 2.50e+03 pdb=" CE3 TRP A1634 " -0.000 2.00e-02 2.50e+03 pdb=" CZ2 TRP A1634 " 0.005 2.00e-02 2.50e+03 pdb=" CZ3 TRP A1634 " -0.001 2.00e-02 2.50e+03 pdb=" CH2 TRP A1634 " 0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C THR A 903 " -0.026 5.00e-02 4.00e+02 3.99e-02 2.54e+00 pdb=" N PRO A 904 " 0.069 5.00e-02 4.00e+02 pdb=" CA PRO A 904 " -0.020 5.00e-02 4.00e+02 pdb=" CD PRO A 904 " -0.022 5.00e-02 4.00e+02 ... (remaining 3296 not shown) Histogram of nonbonded interaction distances: 2.07 - 2.63: 440 2.63 - 3.20: 19907 3.20 - 3.77: 35398 3.77 - 4.33: 46775 4.33 - 4.90: 70236 Nonbonded interactions: 172756 Sorted by model distance: nonbonded pdb="MG MG A1801 " pdb=" O3B ADP A1802 " model vdw 2.067 2.170 nonbonded pdb="MG MG F1801 " pdb=" O1B ADP F1802 " model vdw 2.077 2.170 nonbonded pdb=" O2' C D 27 " pdb=" OE2 GLU A 393 " model vdw 2.124 3.040 nonbonded pdb=" OG1 THR A1272 " pdb=" OG1 THR A1276 " model vdw 2.140 3.040 nonbonded pdb=" OG1 THR A 484 " pdb=" OD1 ASN A 486 " model vdw 2.160 3.040 ... (remaining 172751 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 'C' selection = (chain 'D' and ((resid 1 and (name O5' or name C5' or name C4' or name O4' or na \ me C3' or name O3' or name C2' or name O2' or name C1' or name N9 or name C8 or \ name N7 or name C5 or name C6 or name O6 or name N1 or name C2 or name N2 or nam \ e N3 or name C4 )) or resid 2 through 52)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.230 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.370 Check model and map are aligned: 0.070 Set scattering table: 0.050 Process input model: 23.090 Find NCS groups from input model: 0.120 Set up NCS constraints: 0.040 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:1.220 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 26.200 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8010 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 : 0.002 0.032 20952 Z= 0.115 Angle : 0.584 12.300 28839 Z= 0.305 Chirality : 0.039 0.160 3334 Planarity : 0.004 0.043 3299 Dihedral : 13.755 93.774 8196 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 15.66 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.00 % Favored : 94.96 % Rotamer: Outliers : 0.05 % Allowed : 0.25 % Favored : 99.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.30 (0.18), residues: 2221 helix: 0.60 (0.16), residues: 1046 sheet: -0.89 (0.32), residues: 250 loop : -0.83 (0.21), residues: 925 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A1448 TYR 0.013 0.001 TYR F 488 PHE 0.013 0.001 PHE F 370 TRP 0.027 0.001 TRP A1634 HIS 0.007 0.001 HIS A 550 Details of bonding type rmsd/Z covalent geometry : bond 0.00231 / 0.11 (20952) covalent geometry : angle 0.58448 / 0.30 (28839) hydrogen bonds : bond 0.18998 / 11.29 ( 925) hydrogen bonds : angle 7.23556 / 4.57 ( 2557) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 160 residues out of total 2011 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 159 time to evaluate : 0.860 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 351 ASP cc_start: 0.8876 (p0) cc_final: 0.8532 (p0) REVERT: A 487 MET cc_start: 0.9034 (ppp) cc_final: 0.7991 (ppp) REVERT: A 516 GLN cc_start: 0.8719 (mp10) cc_final: 0.8489 (mp10) REVERT: A 620 MET cc_start: 0.8571 (mmm) cc_final: 0.8309 (mmm) REVERT: F 138 ILE cc_start: 0.8363 (mm) cc_final: 0.8084 (tp) REVERT: F 183 ASN cc_start: 0.8823 (t0) cc_final: 0.8532 (t0) REVERT: F 208 MET cc_start: 0.8181 (mmp) cc_final: 0.7913 (mmp) REVERT: F 578 TYR cc_start: 0.8321 (t80) cc_final: 0.7860 (t80) REVERT: F 591 ILE cc_start: 0.8300 (mt) cc_final: 0.8068 (tt) REVERT: F 606 PHE cc_start: 0.8123 (m-80) cc_final: 0.7675 (m-80) outliers start: 1 outliers final: 1 residues processed: 160 average time/residue: 0.1499 time to fit residues: 38.5592 Evaluate side-chains 134 residues out of total 2011 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 133 time to evaluate : 0.828 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 232 random chunks: chunk 216 optimal weight: 10.0000 chunk 98 optimal weight: 8.9990 chunk 194 optimal weight: 10.0000 chunk 227 optimal weight: 20.0000 chunk 107 optimal weight: 7.9990 chunk 10 optimal weight: 7.9990 chunk 66 optimal weight: 3.9990 chunk 130 optimal weight: 2.9990 chunk 124 optimal weight: 3.9990 chunk 103 optimal weight: 8.9990 chunk 200 optimal weight: 8.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 266 GLN A 454 ASN A 520 GLN ** A 934 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1178 GLN ** A1191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1659 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 227 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 410 GLN ** F 471 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3502 r_free = 0.3502 target = 0.062592 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.2983 r_free = 0.2983 target = 0.044725 restraints weight = 145498.756| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 48)----------------| | r_work = 0.3021 r_free = 0.3021 target = 0.046034 restraints weight = 87867.094| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3046 r_free = 0.3046 target = 0.046877 restraints weight = 63279.529| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 43)----------------| | r_work = 0.3062 r_free = 0.3062 target = 0.047442 restraints weight = 50825.019| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 38)----------------| | r_work = 0.3072 r_free = 0.3072 target = 0.047795 restraints weight = 44296.029| |-----------------------------------------------------------------------------| r_work (final): 0.3036 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8106 moved from start: 0.1234 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.106 20952 Z= 0.277 Angle : 0.700 10.994 28839 Z= 0.359 Chirality : 0.043 0.173 3334 Planarity : 0.005 0.055 3299 Dihedral : 7.453 87.504 3691 Min Nonbonded Distance : 1.877 Molprobity Statistics. All-atom Clashscore : 16.72 Ramachandran Plot: Outliers : 0.05 % Allowed : 6.35 % Favored : 93.61 % Rotamer: Outliers : 0.10 % Allowed : 6.07 % Favored : 93.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.58 (0.18), residues: 2221 helix: 0.37 (0.16), residues: 1054 sheet: -1.06 (0.33), residues: 236 loop : -0.96 (0.21), residues: 931 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG A1418 TYR 0.016 0.002 TYR A1000 PHE 0.017 0.002 PHE A1481 TRP 0.013 0.001 TRP A1634 HIS 0.008 0.001 HIS A1522 Details of bonding type rmsd/Z covalent geometry : bond 0.00583 / 0.28 (20952) covalent geometry : angle 0.70003 / 0.36 (28839) hydrogen bonds : bond 0.05745 / 3.45 ( 925) hydrogen bonds : angle 5.37953 / 3.22 ( 2557) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 157 residues out of total 2011 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 155 time to evaluate : 0.569 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 352 LYS cc_start: 0.9218 (tptp) cc_final: 0.8956 (tptp) REVERT: A 75 MET cc_start: 0.8372 (mpp) cc_final: 0.7811 (mpp) REVERT: A 208 MET cc_start: 0.8084 (tmm) cc_final: 0.7855 (ppp) REVERT: A 351 ASP cc_start: 0.9099 (p0) cc_final: 0.8780 (p0) REVERT: A 424 MET cc_start: 0.8821 (ppp) cc_final: 0.8608 (ppp) REVERT: A 620 MET cc_start: 0.8781 (mmm) cc_final: 0.8464 (mmm) REVERT: A 635 MET cc_start: 0.8639 (mmm) cc_final: 0.8390 (mmm) REVERT: A 922 MET cc_start: 0.9334 (mpp) cc_final: 0.9132 (mpp) REVERT: F 138 ILE cc_start: 0.8740 (mm) cc_final: 0.8497 (tp) REVERT: F 154 MET cc_start: 0.8940 (mtp) cc_final: 0.8421 (ttt) REVERT: F 183 ASN cc_start: 0.8638 (t0) cc_final: 0.8180 (t0) REVERT: F 208 MET cc_start: 0.8477 (mmp) cc_final: 0.8199 (mmp) REVERT: F 227 HIS cc_start: 0.7156 (t70) cc_final: 0.6769 (t-90) REVERT: F 249 LEU cc_start: 0.9175 (tp) cc_final: 0.8945 (tp) REVERT: F 288 MET cc_start: 0.9201 (tmm) cc_final: 0.8954 (tmm) REVERT: F 360 MET cc_start: 0.9412 (mmp) cc_final: 0.9208 (mmm) REVERT: F 487 MET cc_start: 0.9261 (ppp) cc_final: 0.9013 (ppp) REVERT: F 578 TYR cc_start: 0.8513 (t80) cc_final: 0.8043 (t80) REVERT: F 591 ILE cc_start: 0.8698 (mt) cc_final: 0.8416 (tp) REVERT: F 606 PHE cc_start: 0.8162 (m-80) cc_final: 0.7797 (m-80) outliers start: 2 outliers final: 1 residues processed: 156 average time/residue: 0.1407 time to fit residues: 35.2136 Evaluate side-chains 130 residues out of total 2011 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 129 time to evaluate : 0.740 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 232 random chunks: chunk 67 optimal weight: 10.0000 chunk 116 optimal weight: 3.9990 chunk 92 optimal weight: 10.0000 chunk 102 optimal weight: 0.0770 chunk 65 optimal weight: 10.0000 chunk 61 optimal weight: 0.0270 chunk 122 optimal weight: 0.0060 chunk 2 optimal weight: 10.0000 chunk 68 optimal weight: 8.9990 chunk 80 optimal weight: 6.9990 chunk 57 optimal weight: 4.9990 overall best weight: 1.8216 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 287 GLN A 354 ASN A 550 HIS A 851 ASN ** A 934 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1659 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 227 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 410 GLN ** F 471 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3550 r_free = 0.3550 target = 0.064286 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3025 r_free = 0.3025 target = 0.045955 restraints weight = 143778.061| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 50)----------------| | r_work = 0.3068 r_free = 0.3068 target = 0.047416 restraints weight = 84280.084| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 56)----------------| | r_work = 0.3094 r_free = 0.3094 target = 0.048352 restraints weight = 59516.003| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3111 r_free = 0.3111 target = 0.048925 restraints weight = 47506.477| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 43)----------------| | r_work = 0.3122 r_free = 0.3122 target = 0.049336 restraints weight = 41242.522| |-----------------------------------------------------------------------------| r_work (final): 0.3085 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8057 moved from start: 0.1439 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 20952 Z= 0.139 Angle : 0.591 10.362 28839 Z= 0.301 Chirality : 0.040 0.165 3334 Planarity : 0.004 0.054 3299 Dihedral : 7.317 77.264 3691 Min Nonbonded Distance : 1.879 Molprobity Statistics. All-atom Clashscore : 14.12 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.95 % Favored : 95.00 % Rotamer: Outliers : 0.05 % Allowed : 3.78 % Favored : 96.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.42 (0.18), residues: 2221 helix: 0.55 (0.16), residues: 1045 sheet: -1.11 (0.32), residues: 244 loop : -0.90 (0.21), residues: 932 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A1418 TYR 0.016 0.001 TYR A 88 PHE 0.013 0.001 PHE F 502 TRP 0.017 0.001 TRP A1634 HIS 0.007 0.001 HIS F 227 Details of bonding type rmsd/Z covalent geometry : bond 0.00293 / 0.14 (20952) covalent geometry : angle 0.59141 / 0.30 (28839) hydrogen bonds : bond 0.04727 / 2.82 ( 925) hydrogen bonds : angle 4.92309 / 2.95 ( 2557) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 160 residues out of total 2011 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 159 time to evaluate : 0.761 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 352 LYS cc_start: 0.9178 (tptp) cc_final: 0.8905 (tptp) REVERT: A 208 MET cc_start: 0.8195 (tmm) cc_final: 0.7886 (ppp) REVERT: A 351 ASP cc_start: 0.9103 (p0) cc_final: 0.8834 (p0) REVERT: A 516 GLN cc_start: 0.9084 (mp10) cc_final: 0.8756 (mp10) REVERT: A 635 MET cc_start: 0.8659 (mmm) cc_final: 0.8434 (mmm) REVERT: F 153 PHE cc_start: 0.9083 (t80) cc_final: 0.8517 (t80) REVERT: F 154 MET cc_start: 0.9018 (mtp) cc_final: 0.8455 (ttt) REVERT: F 183 ASN cc_start: 0.8700 (t0) cc_final: 0.8332 (t0) REVERT: F 227 HIS cc_start: 0.7222 (t70) cc_final: 0.6930 (t-90) REVERT: F 288 MET cc_start: 0.9171 (tmm) cc_final: 0.8932 (tmm) REVERT: F 360 MET cc_start: 0.9407 (mmp) cc_final: 0.9180 (mmm) REVERT: F 487 MET cc_start: 0.9232 (ppp) cc_final: 0.8952 (ppp) REVERT: F 578 TYR cc_start: 0.8407 (t80) cc_final: 0.7964 (t80) REVERT: F 606 PHE cc_start: 0.8211 (m-80) cc_final: 0.7751 (m-80) outliers start: 1 outliers final: 0 residues processed: 160 average time/residue: 0.1512 time to fit residues: 38.5136 Evaluate side-chains 125 residues out of total 2011 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 125 time to evaluate : 0.807 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 232 random chunks: chunk 219 optimal weight: 9.9990 chunk 16 optimal weight: 4.9990 chunk 44 optimal weight: 1.9990 chunk 218 optimal weight: 8.9990 chunk 130 optimal weight: 4.9990 chunk 173 optimal weight: 20.0000 chunk 78 optimal weight: 6.9990 chunk 36 optimal weight: 4.9990 chunk 1 optimal weight: 20.0000 chunk 151 optimal weight: 4.9990 chunk 201 optimal weight: 7.9990 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 73 GLN A 287 GLN ** A 354 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 934 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1659 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 227 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 471 GLN ** 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 = 0.3513 r_free = 0.3513 target = 0.062980 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.2987 r_free = 0.2987 target = 0.044913 restraints weight = 147301.825| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 62)----------------| | r_work = 0.3025 r_free = 0.3025 target = 0.046234 restraints weight = 87630.057| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 49)----------------| | r_work = 0.3050 r_free = 0.3050 target = 0.047113 restraints weight = 62963.720| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 46)----------------| | r_work = 0.3067 r_free = 0.3067 target = 0.047685 restraints weight = 50812.216| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3077 r_free = 0.3077 target = 0.048053 restraints weight = 44208.754| |-----------------------------------------------------------------------------| r_work (final): 0.3037 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8106 moved from start: 0.1853 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.058 20952 Z= 0.228 Angle : 0.654 12.081 28839 Z= 0.335 Chirality : 0.042 0.148 3334 Planarity : 0.005 0.092 3299 Dihedral : 7.426 75.377 3691 Min Nonbonded Distance : 1.882 Molprobity Statistics. All-atom Clashscore : 16.74 Ramachandran Plot: Outliers : 0.05 % Allowed : 6.26 % Favored : 93.70 % Rotamer: Outliers : 0.05 % Allowed : 4.57 % Favored : 95.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.68 (0.18), residues: 2221 helix: 0.36 (0.16), residues: 1050 sheet: -1.29 (0.32), residues: 246 loop : -1.06 (0.20), residues: 925 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG A 167 TYR 0.017 0.002 TYR A1624 PHE 0.017 0.002 PHE A 589 TRP 0.017 0.001 TRP F 97 HIS 0.007 0.001 HIS A1522 Details of bonding type rmsd/Z covalent geometry : bond 0.00479 / 0.23 (20952) covalent geometry : angle 0.65425 / 0.33 (28839) hydrogen bonds : bond 0.04915 / 2.92 ( 925) hydrogen bonds : angle 4.94912 / 2.95 ( 2557) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 156 residues out of total 2011 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 155 time to evaluate : 0.761 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 75 MET cc_start: 0.8392 (mpp) cc_final: 0.7963 (mpp) REVERT: A 208 MET cc_start: 0.8291 (tmm) cc_final: 0.7983 (tmm) REVERT: A 351 ASP cc_start: 0.9154 (p0) cc_final: 0.8853 (p0) REVERT: A 487 MET cc_start: 0.8845 (ppp) cc_final: 0.8402 (ppp) REVERT: A 516 GLN cc_start: 0.9072 (mp10) cc_final: 0.8779 (mp10) REVERT: A 620 MET cc_start: 0.8713 (mmm) cc_final: 0.8293 (mmm) REVERT: A 635 MET cc_start: 0.8717 (mmm) cc_final: 0.8425 (mmm) REVERT: A 918 TYR cc_start: 0.8056 (t80) cc_final: 0.7672 (t80) REVERT: A 1209 MET cc_start: 0.8589 (ppp) cc_final: 0.8298 (ppp) REVERT: F 153 PHE cc_start: 0.9082 (t80) cc_final: 0.8483 (t80) REVERT: F 154 MET cc_start: 0.8972 (mtp) cc_final: 0.8355 (ttt) REVERT: F 183 ASN cc_start: 0.8622 (t0) cc_final: 0.8241 (t0) REVERT: F 208 MET cc_start: 0.8461 (mmp) cc_final: 0.8197 (mmp) REVERT: F 288 MET cc_start: 0.9192 (tmm) cc_final: 0.8930 (tmm) REVERT: F 360 MET cc_start: 0.9286 (mmp) cc_final: 0.9059 (mmm) REVERT: F 393 GLU cc_start: 0.8052 (tm-30) cc_final: 0.7735 (tm-30) REVERT: F 487 MET cc_start: 0.9190 (ppp) cc_final: 0.8922 (ppp) REVERT: F 578 TYR cc_start: 0.8522 (t80) cc_final: 0.8083 (t80) REVERT: F 606 PHE cc_start: 0.8186 (m-80) cc_final: 0.7752 (m-80) outliers start: 1 outliers final: 0 residues processed: 156 average time/residue: 0.1510 time to fit residues: 37.3530 Evaluate side-chains 128 residues out of total 2011 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 128 time to evaluate : 0.662 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 232 random chunks: chunk 175 optimal weight: 3.9990 chunk 226 optimal weight: 10.0000 chunk 119 optimal weight: 0.6980 chunk 42 optimal weight: 6.9990 chunk 50 optimal weight: 0.9990 chunk 35 optimal weight: 5.9990 chunk 15 optimal weight: 5.9990 chunk 208 optimal weight: 8.9990 chunk 134 optimal weight: 7.9990 chunk 227 optimal weight: 20.0000 chunk 47 optimal weight: 5.9990 overall best weight: 3.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 287 GLN ** A 354 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 520 GLN A 550 HIS ** A 934 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1659 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 342 GLN ** F 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 471 GLN ** 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 = 0.3513 r_free = 0.3513 target = 0.063019 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.2999 r_free = 0.2999 target = 0.045213 restraints weight = 143447.313| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3036 r_free = 0.3036 target = 0.046510 restraints weight = 86164.681| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 56)----------------| | r_work = 0.3062 r_free = 0.3062 target = 0.047384 restraints weight = 61918.451| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 44)----------------| | r_work = 0.3078 r_free = 0.3078 target = 0.047927 restraints weight = 49886.119| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 46)----------------| | r_work = 0.3088 r_free = 0.3088 target = 0.048300 restraints weight = 43551.361| |-----------------------------------------------------------------------------| r_work (final): 0.3049 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8081 moved from start: 0.1955 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 20952 Z= 0.192 Angle : 0.626 11.708 28839 Z= 0.321 Chirality : 0.041 0.149 3334 Planarity : 0.004 0.063 3299 Dihedral : 7.395 75.551 3691 Min Nonbonded Distance : 1.886 Molprobity Statistics. All-atom Clashscore : 15.96 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.67 % Favored : 94.28 % Rotamer: Outliers : 0.05 % Allowed : 3.33 % Favored : 96.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.69 (0.18), residues: 2221 helix: 0.36 (0.16), residues: 1055 sheet: -1.36 (0.32), residues: 246 loop : -1.05 (0.21), residues: 920 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG A 627 TYR 0.016 0.002 TYR F 488 PHE 0.014 0.001 PHE A 589 TRP 0.018 0.001 TRP F 97 HIS 0.006 0.001 HIS A 679 Details of bonding type rmsd/Z covalent geometry : bond 0.00408 / 0.19 (20952) covalent geometry : angle 0.62608 / 0.32 (28839) hydrogen bonds : bond 0.04583 / 2.72 ( 925) hydrogen bonds : angle 4.90254 / 2.92 ( 2557) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 155 residues out of total 2011 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 154 time to evaluate : 0.819 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 75 MET cc_start: 0.8301 (mpp) cc_final: 0.7830 (mpp) REVERT: A 351 ASP cc_start: 0.9132 (p0) cc_final: 0.8832 (p0) REVERT: A 424 MET cc_start: 0.8702 (ppp) cc_final: 0.8402 (ppp) REVERT: A 487 MET cc_start: 0.8743 (ppp) cc_final: 0.8329 (ppp) REVERT: A 516 GLN cc_start: 0.8983 (mp10) cc_final: 0.8636 (mp10) REVERT: A 620 MET cc_start: 0.8660 (mmm) cc_final: 0.8234 (mmm) REVERT: A 635 MET cc_start: 0.8771 (mmm) cc_final: 0.8447 (mmm) REVERT: A 918 TYR cc_start: 0.7945 (t80) cc_final: 0.7530 (t80) REVERT: F 153 PHE cc_start: 0.9074 (t80) cc_final: 0.8507 (t80) REVERT: F 154 MET cc_start: 0.8963 (mtp) cc_final: 0.8655 (mtp) REVERT: F 183 ASN cc_start: 0.8706 (t0) cc_final: 0.8280 (t0) REVERT: F 222 MET cc_start: 0.8541 (tmm) cc_final: 0.8275 (tmm) REVERT: F 288 MET cc_start: 0.9201 (tmm) cc_final: 0.8926 (tmm) REVERT: F 360 MET cc_start: 0.9252 (mmp) cc_final: 0.8921 (mmm) REVERT: F 468 ILE cc_start: 0.8724 (mp) cc_final: 0.8350 (pt) REVERT: F 487 MET cc_start: 0.9136 (ppp) cc_final: 0.8878 (ppp) REVERT: F 578 TYR cc_start: 0.8483 (t80) cc_final: 0.8033 (t80) REVERT: F 606 PHE cc_start: 0.8187 (m-80) cc_final: 0.7758 (m-80) outliers start: 1 outliers final: 0 residues processed: 155 average time/residue: 0.1535 time to fit residues: 37.9500 Evaluate side-chains 126 residues out of total 2011 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 126 time to evaluate : 0.752 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 232 random chunks: chunk 46 optimal weight: 1.9990 chunk 118 optimal weight: 0.7980 chunk 8 optimal weight: 0.8980 chunk 155 optimal weight: 7.9990 chunk 37 optimal weight: 10.0000 chunk 77 optimal weight: 3.9990 chunk 210 optimal weight: 8.9990 chunk 10 optimal weight: 1.9990 chunk 168 optimal weight: 10.0000 chunk 12 optimal weight: 5.9990 chunk 140 optimal weight: 9.9990 overall best weight: 1.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 287 GLN A 354 ASN A 490 GLN A 550 HIS ** A 934 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1191 GLN ** A1267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1659 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 266 GLN ** F 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 471 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3548 r_free = 0.3548 target = 0.064126 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.3024 r_free = 0.3024 target = 0.045841 restraints weight = 140598.434| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 56)----------------| | r_work = 0.3066 r_free = 0.3066 target = 0.047255 restraints weight = 82937.046| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3092 r_free = 0.3092 target = 0.048178 restraints weight = 58768.951| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 46)----------------| | r_work = 0.3109 r_free = 0.3109 target = 0.048781 restraints weight = 47047.266| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.3120 r_free = 0.3120 target = 0.049154 restraints weight = 40553.780| |-----------------------------------------------------------------------------| r_work (final): 0.3081 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8050 moved from start: 0.2025 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 20952 Z= 0.136 Angle : 0.589 10.518 28839 Z= 0.301 Chirality : 0.040 0.149 3334 Planarity : 0.004 0.046 3299 Dihedral : 7.258 74.604 3691 Min Nonbonded Distance : 1.911 Molprobity Statistics. All-atom Clashscore : 13.59 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.58 % Favored : 94.37 % Rotamer: Outliers : 0.10 % Allowed : 2.49 % Favored : 97.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.46 (0.18), residues: 2221 helix: 0.60 (0.16), residues: 1046 sheet: -1.30 (0.32), residues: 248 loop : -0.97 (0.21), residues: 927 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A1448 TYR 0.015 0.001 TYR F 488 PHE 0.012 0.001 PHE A 589 TRP 0.022 0.001 TRP F 97 HIS 0.007 0.001 HIS F 143 Details of bonding type rmsd/Z covalent geometry : bond 0.00291 / 0.14 (20952) covalent geometry : angle 0.58861 / 0.30 (28839) hydrogen bonds : bond 0.04089 / 2.42 ( 925) hydrogen bonds : angle 4.67076 / 2.78 ( 2557) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 160 residues out of total 2011 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 158 time to evaluate : 0.831 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: A 75 MET cc_start: 0.8284 (mpp) cc_final: 0.7754 (mpp) REVERT: A 351 ASP cc_start: 0.9119 (p0) cc_final: 0.8805 (p0) REVERT: A 487 MET cc_start: 0.8739 (ppp) cc_final: 0.8301 (ppp) REVERT: A 516 GLN cc_start: 0.9046 (mp10) cc_final: 0.8725 (mp10) REVERT: A 620 MET cc_start: 0.8621 (mmm) cc_final: 0.8209 (mmm) REVERT: A 635 MET cc_start: 0.8784 (mmm) cc_final: 0.8499 (mmm) REVERT: A 918 TYR cc_start: 0.8013 (t80) cc_final: 0.7595 (t80) REVERT: F 153 PHE cc_start: 0.9027 (t80) cc_final: 0.8385 (t80) REVERT: F 154 MET cc_start: 0.8970 (mtp) cc_final: 0.8405 (ttt) REVERT: F 183 ASN cc_start: 0.8741 (t0) cc_final: 0.8396 (t0) REVERT: F 208 MET cc_start: 0.8418 (mmp) cc_final: 0.8179 (mmp) REVERT: F 222 MET cc_start: 0.8538 (tmm) cc_final: 0.8131 (tmm) REVERT: F 275 SER cc_start: 0.9309 (p) cc_final: 0.8951 (p) REVERT: F 288 MET cc_start: 0.9163 (tmm) cc_final: 0.8904 (tmm) REVERT: F 360 MET cc_start: 0.9233 (mmp) cc_final: 0.8889 (mmm) REVERT: F 468 ILE cc_start: 0.8692 (mp) cc_final: 0.8320 (pt) REVERT: F 487 MET cc_start: 0.9150 (ppp) cc_final: 0.8884 (ppp) REVERT: F 548 LYS cc_start: 0.9289 (ptpt) cc_final: 0.8799 (tptp) REVERT: F 578 TYR cc_start: 0.8411 (t80) cc_final: 0.7962 (t80) REVERT: F 606 PHE cc_start: 0.8153 (m-80) cc_final: 0.7722 (m-80) outliers start: 2 outliers final: 0 residues processed: 160 average time/residue: 0.1504 time to fit residues: 38.4182 Evaluate side-chains 127 residues out of total 2011 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 127 time to evaluate : 0.768 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 232 random chunks: chunk 164 optimal weight: 20.0000 chunk 189 optimal weight: 10.0000 chunk 0 optimal weight: 10.0000 chunk 157 optimal weight: 9.9990 chunk 84 optimal weight: 0.9990 chunk 175 optimal weight: 0.7980 chunk 104 optimal weight: 3.9990 chunk 4 optimal weight: 10.0000 chunk 34 optimal weight: 0.6980 chunk 68 optimal weight: 9.9990 chunk 79 optimal weight: 0.5980 overall best weight: 1.4184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 287 GLN A 354 ASN A 520 GLN A 550 HIS ** A1267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1659 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 471 GLN ** 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 = 0.3564 r_free = 0.3564 target = 0.064651 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3046 r_free = 0.3046 target = 0.046545 restraints weight = 139694.221| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 50)----------------| | r_work = 0.3086 r_free = 0.3086 target = 0.047903 restraints weight = 83475.260| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 50)----------------| | r_work = 0.3112 r_free = 0.3112 target = 0.048813 restraints weight = 59401.916| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 31)----------------| | r_work = 0.3129 r_free = 0.3129 target = 0.049384 restraints weight = 47518.335| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 45)----------------| | r_work = 0.3139 r_free = 0.3139 target = 0.049764 restraints weight = 41033.669| |-----------------------------------------------------------------------------| r_work (final): 0.3104 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8034 moved from start: 0.2144 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 20952 Z= 0.120 Angle : 0.576 9.863 28839 Z= 0.293 Chirality : 0.040 0.196 3334 Planarity : 0.004 0.049 3299 Dihedral : 7.136 72.471 3691 Min Nonbonded Distance : 1.931 Molprobity Statistics. All-atom Clashscore : 12.91 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.49 % Favored : 94.46 % Rotamer: Outliers : 0.10 % Allowed : 1.64 % Favored : 98.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.34 (0.18), residues: 2221 helix: 0.67 (0.16), residues: 1053 sheet: -1.17 (0.32), residues: 248 loop : -0.91 (0.21), residues: 920 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A1448 TYR 0.019 0.001 TYR F 519 PHE 0.010 0.001 PHE A 589 TRP 0.025 0.001 TRP F 97 HIS 0.003 0.001 HIS A 550 Details of bonding type rmsd/Z covalent geometry : bond 0.00257 / 0.12 (20952) covalent geometry : angle 0.57550 / 0.29 (28839) hydrogen bonds : bond 0.03857 / 2.28 ( 925) hydrogen bonds : angle 4.49874 / 2.67 ( 2557) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 164 residues out of total 2011 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 162 time to evaluate : 0.600 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: A 75 MET cc_start: 0.8323 (mpp) cc_final: 0.7755 (mpp) REVERT: A 351 ASP cc_start: 0.9166 (p0) cc_final: 0.8869 (p0) REVERT: A 487 MET cc_start: 0.8628 (ppp) cc_final: 0.8342 (ppp) REVERT: A 516 GLN cc_start: 0.9095 (mp10) cc_final: 0.8813 (mp10) REVERT: A 620 MET cc_start: 0.8651 (mmm) cc_final: 0.8212 (mmm) REVERT: A 635 MET cc_start: 0.8806 (mmm) cc_final: 0.8510 (mmm) REVERT: A 918 TYR cc_start: 0.7874 (t80) cc_final: 0.7416 (t80) REVERT: F 63 MET cc_start: 0.6495 (mmm) cc_final: 0.5652 (mmm) REVERT: F 153 PHE cc_start: 0.8945 (t80) cc_final: 0.8272 (t80) REVERT: F 154 MET cc_start: 0.8965 (mtp) cc_final: 0.8513 (ttt) REVERT: F 183 ASN cc_start: 0.8742 (t0) cc_final: 0.8310 (t0) REVERT: F 222 MET cc_start: 0.8997 (tmm) cc_final: 0.8720 (tmm) REVERT: F 227 HIS cc_start: 0.7533 (t-90) cc_final: 0.7051 (t-90) REVERT: F 270 ASP cc_start: 0.8521 (p0) cc_final: 0.8320 (p0) REVERT: F 275 SER cc_start: 0.9220 (p) cc_final: 0.8853 (p) REVERT: F 288 MET cc_start: 0.9168 (tmm) cc_final: 0.8914 (tmm) REVERT: F 344 MET cc_start: 0.8459 (mpp) cc_final: 0.8068 (mpp) REVERT: F 360 MET cc_start: 0.9215 (mmp) cc_final: 0.8861 (mmm) REVERT: F 393 GLU cc_start: 0.7815 (tm-30) cc_final: 0.7508 (tm-30) REVERT: F 468 ILE cc_start: 0.8694 (mp) cc_final: 0.8323 (pt) REVERT: F 487 MET cc_start: 0.9140 (ppp) cc_final: 0.8856 (ppp) REVERT: F 548 LYS cc_start: 0.9285 (ptpt) cc_final: 0.8803 (tptp) REVERT: F 578 TYR cc_start: 0.8399 (t80) cc_final: 0.7941 (t80) REVERT: F 606 PHE cc_start: 0.8143 (m-80) cc_final: 0.7692 (m-80) outliers start: 2 outliers final: 1 residues processed: 163 average time/residue: 0.1525 time to fit residues: 39.0710 Evaluate side-chains 132 residues out of total 2011 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 131 time to evaluate : 0.825 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 232 random chunks: chunk 113 optimal weight: 10.0000 chunk 167 optimal weight: 5.9990 chunk 109 optimal weight: 3.9990 chunk 120 optimal weight: 3.9990 chunk 97 optimal weight: 8.9990 chunk 116 optimal weight: 6.9990 chunk 32 optimal weight: 8.9990 chunk 162 optimal weight: 5.9990 chunk 178 optimal weight: 3.9990 chunk 82 optimal weight: 9.9990 chunk 76 optimal weight: 1.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 287 GLN ** A 354 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 934 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1659 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 454 ASN ** F 471 GLN ** 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 = 0.3514 r_free = 0.3514 target = 0.063070 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.2995 r_free = 0.2995 target = 0.045189 restraints weight = 142849.341| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 65)----------------| | r_work = 0.3033 r_free = 0.3033 target = 0.046470 restraints weight = 85976.076| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 48)----------------| | r_work = 0.3058 r_free = 0.3058 target = 0.047341 restraints weight = 61921.487| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 43)----------------| | r_work = 0.3074 r_free = 0.3074 target = 0.047891 restraints weight = 50023.243| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 20)----------------| | r_work = 0.3080 r_free = 0.3080 target = 0.048075 restraints weight = 43661.074| |-----------------------------------------------------------------------------| r_work (final): 0.3040 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8096 moved from start: 0.2297 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 20952 Z= 0.209 Angle : 0.648 11.797 28839 Z= 0.333 Chirality : 0.042 0.181 3334 Planarity : 0.004 0.049 3299 Dihedral : 7.275 71.219 3691 Min Nonbonded Distance : 1.932 Molprobity Statistics. All-atom Clashscore : 16.46 Ramachandran Plot: Outliers : 0.05 % Allowed : 6.44 % Favored : 93.52 % Rotamer: Outliers : 0.05 % Allowed : 0.94 % Favored : 99.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.54 (0.18), residues: 2221 helix: 0.47 (0.16), residues: 1056 sheet: -1.21 (0.31), residues: 266 loop : -0.98 (0.21), residues: 899 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG A 998 TYR 0.017 0.002 TYR A1624 PHE 0.018 0.002 PHE A 589 TRP 0.023 0.002 TRP F 97 HIS 0.007 0.001 HIS A1522 Details of bonding type rmsd/Z covalent geometry : bond 0.00445 / 0.21 (20952) covalent geometry : angle 0.64764 / 0.33 (28839) hydrogen bonds : bond 0.04421 / 2.62 ( 925) hydrogen bonds : angle 4.74655 / 2.83 ( 2557) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 155 residues out of total 2011 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 154 time to evaluate : 0.848 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 75 MET cc_start: 0.8413 (mpp) cc_final: 0.7862 (mpp) REVERT: A 190 GLU cc_start: 0.8101 (tm-30) cc_final: 0.7895 (tp30) REVERT: A 208 MET cc_start: 0.8179 (tmm) cc_final: 0.7956 (tmm) REVERT: A 351 ASP cc_start: 0.9136 (p0) cc_final: 0.8802 (p0) REVERT: A 516 GLN cc_start: 0.9026 (mp10) cc_final: 0.8740 (mp10) REVERT: A 620 MET cc_start: 0.8922 (mmm) cc_final: 0.8433 (mmm) REVERT: A 635 MET cc_start: 0.8898 (mmm) cc_final: 0.8521 (mmm) REVERT: A 849 MET cc_start: 0.8552 (mpp) cc_final: 0.8282 (mpp) REVERT: A 918 TYR cc_start: 0.7966 (t80) cc_final: 0.7369 (t80) REVERT: F 153 PHE cc_start: 0.9039 (t80) cc_final: 0.8422 (t80) REVERT: F 154 MET cc_start: 0.8893 (mtp) cc_final: 0.8625 (mtp) REVERT: F 183 ASN cc_start: 0.8666 (t0) cc_final: 0.8324 (t0) REVERT: F 227 HIS cc_start: 0.7596 (t-90) cc_final: 0.7237 (t-90) REVERT: F 270 ASP cc_start: 0.8288 (p0) cc_final: 0.8053 (p0) REVERT: F 275 SER cc_start: 0.9205 (p) cc_final: 0.8796 (p) REVERT: F 288 MET cc_start: 0.9201 (tmm) cc_final: 0.8922 (tmm) REVERT: F 360 MET cc_start: 0.9230 (mmp) cc_final: 0.8993 (mmp) REVERT: F 468 ILE cc_start: 0.8700 (mp) cc_final: 0.8345 (pt) REVERT: F 487 MET cc_start: 0.9145 (ppp) cc_final: 0.8861 (ppp) REVERT: F 548 LYS cc_start: 0.9287 (ptpt) cc_final: 0.8795 (tptp) REVERT: F 578 TYR cc_start: 0.8475 (t80) cc_final: 0.8021 (t80) REVERT: F 606 PHE cc_start: 0.8159 (m-80) cc_final: 0.7702 (m-80) REVERT: F 635 MET cc_start: 0.6951 (tmm) cc_final: 0.6742 (tmm) outliers start: 1 outliers final: 0 residues processed: 155 average time/residue: 0.1521 time to fit residues: 37.8673 Evaluate side-chains 130 residues out of total 2011 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 130 time to evaluate : 0.739 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 232 random chunks: chunk 192 optimal weight: 5.9990 chunk 171 optimal weight: 9.9990 chunk 26 optimal weight: 1.9990 chunk 58 optimal weight: 3.9990 chunk 41 optimal weight: 9.9990 chunk 74 optimal weight: 3.9990 chunk 122 optimal weight: 0.8980 chunk 95 optimal weight: 0.0030 chunk 49 optimal weight: 9.9990 chunk 73 optimal weight: 3.9990 chunk 146 optimal weight: 3.9990 overall best weight: 2.1796 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 287 GLN A 354 ASN A 520 GLN ** A1267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1659 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 410 GLN ** F 471 GLN ** 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 = 0.3544 r_free = 0.3544 target = 0.064078 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3027 r_free = 0.3027 target = 0.045902 restraints weight = 140312.916| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 56)----------------| | r_work = 0.3066 r_free = 0.3066 target = 0.047257 restraints weight = 82554.148| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 56)----------------| | r_work = 0.3092 r_free = 0.3092 target = 0.048182 restraints weight = 58609.115| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 45)----------------| | r_work = 0.3109 r_free = 0.3109 target = 0.048780 restraints weight = 46780.338| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 44)----------------| | r_work = 0.3120 r_free = 0.3120 target = 0.049155 restraints weight = 40419.093| |-----------------------------------------------------------------------------| r_work (final): 0.3081 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8049 moved from start: 0.2324 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 20952 Z= 0.142 Angle : 0.601 10.427 28839 Z= 0.308 Chirality : 0.040 0.199 3334 Planarity : 0.004 0.090 3299 Dihedral : 7.198 70.340 3691 Min Nonbonded Distance : 1.943 Molprobity Statistics. All-atom Clashscore : 13.94 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.45 % Favored : 94.51 % Rotamer: Outliers : 0.05 % Allowed : 0.80 % Favored : 99.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.42 (0.18), residues: 2221 helix: 0.61 (0.16), residues: 1053 sheet: -1.20 (0.31), residues: 264 loop : -0.94 (0.21), residues: 904 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG F 602 TYR 0.017 0.001 TYR A 925 PHE 0.013 0.001 PHE A 589 TRP 0.026 0.001 TRP F 97 HIS 0.003 0.001 HIS A 550 Details of bonding type rmsd/Z covalent geometry : bond 0.00307 / 0.14 (20952) covalent geometry : angle 0.60102 / 0.31 (28839) hydrogen bonds : bond 0.03919 / 2.31 ( 925) hydrogen bonds : angle 4.61843 / 2.77 ( 2557) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 158 residues out of total 2011 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 157 time to evaluate : 0.706 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 75 MET cc_start: 0.8281 (mpp) cc_final: 0.7740 (mpp) REVERT: A 351 ASP cc_start: 0.9182 (p0) cc_final: 0.8864 (p0) REVERT: A 516 GLN cc_start: 0.8993 (mp10) cc_final: 0.8687 (mp10) REVERT: A 620 MET cc_start: 0.8895 (mmm) cc_final: 0.8449 (mmm) REVERT: A 635 MET cc_start: 0.8871 (mmm) cc_final: 0.8496 (mmm) REVERT: A 918 TYR cc_start: 0.7926 (t80) cc_final: 0.7480 (t80) REVERT: A 1209 MET cc_start: 0.8489 (ppp) cc_final: 0.7994 (ppp) REVERT: F 63 MET cc_start: 0.6730 (mmm) cc_final: 0.5865 (mmm) REVERT: F 153 PHE cc_start: 0.8994 (t80) cc_final: 0.8356 (t80) REVERT: F 154 MET cc_start: 0.8900 (mtp) cc_final: 0.8656 (mtp) REVERT: F 183 ASN cc_start: 0.8730 (t0) cc_final: 0.8313 (t0) REVERT: F 227 HIS cc_start: 0.7458 (t-90) cc_final: 0.6919 (t-90) REVERT: F 270 ASP cc_start: 0.8215 (p0) cc_final: 0.7962 (p0) REVERT: F 275 SER cc_start: 0.9189 (p) cc_final: 0.8788 (p) REVERT: F 288 MET cc_start: 0.9170 (tmm) cc_final: 0.8894 (tmm) REVERT: F 344 MET cc_start: 0.8543 (mpp) cc_final: 0.8160 (mpp) REVERT: F 360 MET cc_start: 0.9218 (mmp) cc_final: 0.8879 (mmm) REVERT: F 468 ILE cc_start: 0.8685 (mp) cc_final: 0.8331 (pt) REVERT: F 487 MET cc_start: 0.9117 (ppp) cc_final: 0.8861 (ppp) REVERT: F 548 LYS cc_start: 0.9276 (ptpt) cc_final: 0.8791 (tptp) REVERT: F 578 TYR cc_start: 0.8414 (t80) cc_final: 0.7968 (t80) REVERT: F 606 PHE cc_start: 0.8121 (m-80) cc_final: 0.7652 (m-80) REVERT: F 635 MET cc_start: 0.6997 (tmm) cc_final: 0.6790 (tmm) outliers start: 1 outliers final: 0 residues processed: 158 average time/residue: 0.1570 time to fit residues: 39.4838 Evaluate side-chains 130 residues out of total 2011 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 130 time to evaluate : 0.776 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 232 random chunks: chunk 99 optimal weight: 20.0000 chunk 139 optimal weight: 8.9990 chunk 49 optimal weight: 4.9990 chunk 112 optimal weight: 3.9990 chunk 98 optimal weight: 5.9990 chunk 54 optimal weight: 8.9990 chunk 192 optimal weight: 10.0000 chunk 167 optimal weight: 4.9990 chunk 132 optimal weight: 0.7980 chunk 80 optimal weight: 10.0000 chunk 124 optimal weight: 9.9990 overall best weight: 4.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 287 GLN ** A 354 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 934 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1659 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 410 GLN ** F 471 GLN ** 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 = 0.3513 r_free = 0.3513 target = 0.063088 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.2991 r_free = 0.2991 target = 0.045101 restraints weight = 144299.911| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 62)----------------| | r_work = 0.3029 r_free = 0.3029 target = 0.046383 restraints weight = 87060.651| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 48)----------------| | r_work = 0.3055 r_free = 0.3055 target = 0.047273 restraints weight = 62578.844| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 42)----------------| | r_work = 0.3071 r_free = 0.3071 target = 0.047835 restraints weight = 50262.143| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 47)----------------| | r_work = 0.3081 r_free = 0.3081 target = 0.048191 restraints weight = 43871.122| |-----------------------------------------------------------------------------| r_work (final): 0.3043 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8098 moved from start: 0.2438 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.054 20952 Z= 0.215 Angle : 0.660 11.985 28839 Z= 0.338 Chirality : 0.042 0.186 3334 Planarity : 0.004 0.087 3299 Dihedral : 7.318 70.491 3691 Min Nonbonded Distance : 1.940 Molprobity Statistics. All-atom Clashscore : 16.59 Ramachandran Plot: Outliers : 0.05 % Allowed : 6.75 % Favored : 93.20 % Rotamer: Outliers : 0.05 % Allowed : 0.60 % Favored : 99.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.58 (0.18), residues: 2221 helix: 0.42 (0.16), residues: 1062 sheet: -1.23 (0.32), residues: 243 loop : -1.00 (0.21), residues: 916 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG A1448 TYR 0.017 0.002 TYR A1000 PHE 0.020 0.001 PHE A 589 TRP 0.026 0.002 TRP F 97 HIS 0.007 0.001 HIS A1522 Details of bonding type rmsd/Z covalent geometry : bond 0.00458 / 0.21 (20952) covalent geometry : angle 0.66007 / 0.34 (28839) hydrogen bonds : bond 0.04413 / 2.62 ( 925) hydrogen bonds : angle 4.78130 / 2.85 ( 2557) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4442 Ramachandran restraints generated. 2221 Oldfield, 0 Emsley, 2221 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 150 residues out of total 2011 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 149 time to evaluate : 0.783 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 75 MET cc_start: 0.8355 (mpp) cc_final: 0.7799 (mpp) REVERT: A 351 ASP cc_start: 0.9140 (p0) cc_final: 0.8798 (p0) REVERT: A 516 GLN cc_start: 0.9017 (mp10) cc_final: 0.8714 (mp10) REVERT: A 635 MET cc_start: 0.8937 (mmm) cc_final: 0.8564 (mmm) REVERT: A 849 MET cc_start: 0.8491 (mpp) cc_final: 0.8234 (mpp) REVERT: F 63 MET cc_start: 0.6745 (mmm) cc_final: 0.5899 (mmm) REVERT: F 153 PHE cc_start: 0.9050 (t80) cc_final: 0.8426 (t80) REVERT: F 154 MET cc_start: 0.8882 (mtp) cc_final: 0.8615 (mtp) REVERT: F 164 LYS cc_start: 0.9138 (ptpp) cc_final: 0.8770 (tptp) REVERT: F 183 ASN cc_start: 0.8643 (t0) cc_final: 0.8320 (t0) REVERT: F 227 HIS cc_start: 0.7527 (t-90) cc_final: 0.7210 (t-90) REVERT: F 249 LEU cc_start: 0.9154 (tp) cc_final: 0.8937 (tp) REVERT: F 270 ASP cc_start: 0.8303 (p0) cc_final: 0.8053 (p0) REVERT: F 275 SER cc_start: 0.9211 (p) cc_final: 0.8791 (p) REVERT: F 288 MET cc_start: 0.9205 (tmm) cc_final: 0.8916 (tmm) REVERT: F 344 MET cc_start: 0.8639 (mpp) cc_final: 0.8237 (mpp) REVERT: F 360 MET cc_start: 0.9239 (mmp) cc_final: 0.9004 (mmp) REVERT: F 468 ILE cc_start: 0.8707 (mp) cc_final: 0.8356 (pt) REVERT: F 487 MET cc_start: 0.9141 (ppp) cc_final: 0.8853 (ppp) REVERT: F 548 LYS cc_start: 0.9296 (ptpt) cc_final: 0.8827 (tppt) REVERT: F 578 TYR cc_start: 0.8491 (t80) cc_final: 0.8094 (t80) REVERT: F 606 PHE cc_start: 0.8121 (m-80) cc_final: 0.7680 (m-80) REVERT: F 635 MET cc_start: 0.7147 (tmm) cc_final: 0.6908 (tmm) outliers start: 1 outliers final: 0 residues processed: 150 average time/residue: 0.1545 time to fit residues: 36.9299 Evaluate side-chains 126 residues out of total 2011 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 126 time to evaluate : 0.714 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 232 random chunks: chunk 123 optimal weight: 0.4980 chunk 1 optimal weight: 20.0000 chunk 210 optimal weight: 20.0000 chunk 86 optimal weight: 5.9990 chunk 3 optimal weight: 10.0000 chunk 213 optimal weight: 3.9990 chunk 112 optimal weight: 0.9980 chunk 229 optimal weight: 10.0000 chunk 167 optimal weight: 5.9990 chunk 4 optimal weight: 10.0000 chunk 20 optimal weight: 2.9990 overall best weight: 2.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 287 GLN ** A 354 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 520 GLN ** A 934 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1659 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 471 GLN ** 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 = 0.3529 r_free = 0.3529 target = 0.063552 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3007 r_free = 0.3007 target = 0.045332 restraints weight = 142916.489| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 61)----------------| | r_work = 0.3047 r_free = 0.3047 target = 0.046707 restraints weight = 84893.629| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 50)----------------| | r_work = 0.3073 r_free = 0.3073 target = 0.047622 restraints weight = 60467.637| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3090 r_free = 0.3090 target = 0.048208 restraints weight = 48422.154| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.3102 r_free = 0.3102 target = 0.048634 restraints weight = 41713.573| |-----------------------------------------------------------------------------| r_work (final): 0.3063 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8072 moved from start: 0.2452 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 20952 Z= 0.164 Angle : 0.625 11.171 28839 Z= 0.319 Chirality : 0.041 0.177 3334 Planarity : 0.004 0.077 3299 Dihedral : 7.291 71.263 3691 Min Nonbonded Distance : 1.943 Molprobity Statistics. All-atom Clashscore : 14.88 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.63 % Favored : 94.33 % Rotamer: Outliers : 0.05 % Allowed : 0.25 % Favored : 99.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.54 (0.18), residues: 2221 helix: 0.49 (0.16), residues: 1059 sheet: -1.21 (0.32), residues: 258 loop : -1.01 (0.21), residues: 904 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG A1448 TYR 0.017 0.001 TYR A 925 PHE 0.016 0.001 PHE A 589 TRP 0.027 0.002 TRP F 97 HIS 0.007 0.001 HIS A 550 Details of bonding type rmsd/Z covalent geometry : bond 0.00354 / 0.16 (20952) covalent geometry : angle 0.62524 / 0.32 (28839) hydrogen bonds : bond 0.04097 / 2.42 ( 925) hydrogen bonds : angle 4.69474 / 2.80 ( 2557) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3405.12 seconds wall clock time: 60 minutes 19.70 seconds (3619.70 seconds total)