Starting phenix.real_space_refine on Sun Sep 29 15:09:22 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fd6_29003/09_2024/8fd6_29003.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fd6_29003/09_2024/8fd6_29003.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fd6_29003/09_2024/8fd6_29003.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fd6_29003/09_2024/8fd6_29003.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fd6_29003/09_2024/8fd6_29003.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fd6_29003/09_2024/8fd6_29003.cif" } resolution = 2.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.055 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: 7 Type Number sf(0) Gaussians V 1 8.30 5 P 9 5.49 5 Mg 1 5.21 5 S 111 5.16 5 C 14093 2.51 5 N 3832 2.21 5 O 4123 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 22 residue(s): 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 22170 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 22052 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2747, 22052 Classifications: {'peptide': 2747} Link IDs: {'PTRANS': 127, 'TRANS': 2619} Chain breaks: 6 Chain: "A" Number of atoms: 118 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 118 Unusual residues: {' MG': 1, 'ADP': 3, 'ATP': 1, 'VO4': 1} Classifications: {'undetermined': 6} Link IDs: {None: 5} Time building chain proxies: 13.01, per 1000 atoms: 0.59 Number of scatterers: 22170 At special positions: 0 Unit cell: (122.943, 170.052, 147.072, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) V 1 22.97 S 111 16.00 P 9 15.00 Mg 1 11.99 O 4123 8.00 N 3832 7.00 C 14093 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: 5.97 Conformation dependent library (CDL) restraints added in 3.0 seconds 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5216 Finding SS restraints... Secondary structure from input PDB file: 121 helices and 19 sheets defined 60.0% alpha, 8.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.81 Creating SS restraints... Processing helix chain 'A' and resid 88 through 97 removed outlier: 3.625A pdb=" N THR A 97 " --> pdb=" O GLU A 93 " (cutoff:3.500A) Processing helix chain 'A' and resid 100 through 105 removed outlier: 4.004A pdb=" N HIS A 104 " --> pdb=" O ALA A 100 " (cutoff:3.500A) Processing helix chain 'A' and resid 107 through 114 removed outlier: 4.297A pdb=" N GLN A 111 " --> pdb=" O PRO A 107 " (cutoff:3.500A) Processing helix chain 'A' and resid 153 through 171 Processing helix chain 'A' and resid 172 through 177 Processing helix chain 'A' and resid 178 through 188 removed outlier: 4.031A pdb=" N GLU A 184 " --> pdb=" O GLU A 180 " (cutoff:3.500A) Processing helix chain 'A' and resid 191 through 197 removed outlier: 3.643A pdb=" N GLN A 196 " --> pdb=" O ALA A 193 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LYS A 197 " --> pdb=" O LYS A 194 " (cutoff:3.500A) Processing helix chain 'A' and resid 198 through 203 Processing helix chain 'A' and resid 242 through 274 removed outlier: 3.635A pdb=" N PHE A 272 " --> pdb=" O GLU A 268 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N LYS A 274 " --> pdb=" O GLU A 270 " (cutoff:3.500A) Processing helix chain 'A' and resid 279 through 290 Processing helix chain 'A' and resid 291 through 314 Processing helix chain 'A' and resid 322 through 343 removed outlier: 3.656A pdb=" N VAL A 326 " --> pdb=" O PRO A 322 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N MET A 343 " --> pdb=" O ASP A 339 " (cutoff:3.500A) Processing helix chain 'A' and resid 346 through 374 Processing helix chain 'A' and resid 380 through 385 Processing helix chain 'A' and resid 427 through 442 Processing helix chain 'A' and resid 443 through 445 No H-bonds generated for 'chain 'A' and resid 443 through 445' Processing helix chain 'A' and resid 456 through 468 Processing helix chain 'A' and resid 482 through 497 Processing helix chain 'A' and resid 505 through 508 removed outlier: 3.676A pdb=" N LEU A 508 " --> pdb=" O PHE A 505 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 505 through 508' Processing helix chain 'A' and resid 509 through 528 removed outlier: 3.527A pdb=" N SER A 517 " --> pdb=" O LEU A 513 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N GLN A 518 " --> pdb=" O SER A 514 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N GLN A 519 " --> pdb=" O ALA A 515 " (cutoff:3.500A) Processing helix chain 'A' and resid 574 through 579 removed outlier: 3.788A pdb=" N LYS A 579 " --> pdb=" O ASP A 575 " (cutoff:3.500A) Processing helix chain 'A' and resid 590 through 603 Processing helix chain 'A' and resid 606 through 625 Proline residue: A 616 - end of helix removed outlier: 3.649A pdb=" N GLU A 623 " --> pdb=" O LYS A 619 " (cutoff:3.500A) Processing helix chain 'A' and resid 634 through 659 Processing helix chain 'A' and resid 677 through 690 Processing helix chain 'A' and resid 695 through 697 No H-bonds generated for 'chain 'A' and resid 695 through 697' Processing helix chain 'A' and resid 698 through 710 Processing helix chain 'A' and resid 720 through 734 Processing helix chain 'A' and resid 745 through 762 Processing helix chain 'A' and resid 774 through 791 Processing helix chain 'A' and resid 805 through 810 Processing helix chain 'A' and resid 823 through 834 removed outlier: 3.553A pdb=" N HIS A 827 " --> pdb=" O GLY A 823 " (cutoff:3.500A) Processing helix chain 'A' and resid 838 through 842 Processing helix chain 'A' and resid 857 through 861 Processing helix chain 'A' and resid 897 through 904 removed outlier: 3.730A pdb=" N ARG A 903 " --> pdb=" O ALA A 899 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N CYS A 904 " --> pdb=" O THR A 900 " (cutoff:3.500A) Processing helix chain 'A' and resid 915 through 929 removed outlier: 3.515A pdb=" N SER A 929 " --> pdb=" O ALA A 925 " (cutoff:3.500A) Processing helix chain 'A' and resid 956 through 969 Processing helix chain 'A' and resid 970 through 972 No H-bonds generated for 'chain 'A' and resid 970 through 972' Processing helix chain 'A' and resid 976 through 986 Processing helix chain 'A' and resid 995 through 1021 removed outlier: 3.525A pdb=" N CYS A 999 " --> pdb=" O THR A 995 " (cutoff:3.500A) Processing helix chain 'A' and resid 1027 through 1049 removed outlier: 4.054A pdb=" N VAL A1040 " --> pdb=" O GLN A1036 " (cutoff:3.500A) Processing helix chain 'A' and resid 1052 through 1067 Processing helix chain 'A' and resid 1078 through 1080 No H-bonds generated for 'chain 'A' and resid 1078 through 1080' Processing helix chain 'A' and resid 1094 through 1097 Processing helix chain 'A' and resid 1116 through 1132 removed outlier: 3.502A pdb=" N HIS A1122 " --> pdb=" O ASP A1118 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N GLU A1132 " --> pdb=" O THR A1128 " (cutoff:3.500A) Processing helix chain 'A' and resid 1145 through 1157 removed outlier: 3.649A pdb=" N ALA A1156 " --> pdb=" O SER A1152 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU A1157 " --> pdb=" O ALA A1153 " (cutoff:3.500A) Processing helix chain 'A' and resid 1172 through 1184 removed outlier: 4.295A pdb=" N LEU A1176 " --> pdb=" O THR A1172 " (cutoff:3.500A) Processing helix chain 'A' and resid 1222 through 1234 Processing helix chain 'A' and resid 1269 through 1274 Processing helix chain 'A' and resid 1285 through 1301 removed outlier: 3.705A pdb=" N PHE A1296 " --> pdb=" O ILE A1292 " (cutoff:3.500A) Processing helix chain 'A' and resid 1307 through 1309 No H-bonds generated for 'chain 'A' and resid 1307 through 1309' Processing helix chain 'A' and resid 1310 through 1329 removed outlier: 3.640A pdb=" N THR A1315 " --> pdb=" O ALA A1311 " (cutoff:3.500A) Processing helix chain 'A' and resid 1340 through 1356 removed outlier: 3.960A pdb=" N MET A1344 " --> pdb=" O SER A1340 " (cutoff:3.500A) Processing helix chain 'A' and resid 1362 through 1379 Processing helix chain 'A' and resid 1384 through 1403 removed outlier: 3.686A pdb=" N ASP A1396 " --> pdb=" O ASP A1392 " (cutoff:3.500A) Processing helix chain 'A' and resid 1407 through 1412 removed outlier: 3.642A pdb=" N ALA A1411 " --> pdb=" O ASP A1407 " (cutoff:3.500A) Processing helix chain 'A' and resid 1430 through 1449 removed outlier: 3.628A pdb=" N GLU A1447 " --> pdb=" O LYS A1443 " (cutoff:3.500A) Processing helix chain 'A' and resid 1457 through 1473 removed outlier: 3.948A pdb=" N GLN A1473 " --> pdb=" O ARG A1469 " (cutoff:3.500A) Processing helix chain 'A' and resid 1487 through 1500 Processing helix chain 'A' and resid 1513 through 1530 Processing helix chain 'A' and resid 1546 through 1560 removed outlier: 3.845A pdb=" N LEU A1550 " --> pdb=" O ASP A1546 " (cutoff:3.500A) Processing helix chain 'A' and resid 1568 through 1586 Processing helix chain 'A' and resid 1591 through 1606 removed outlier: 3.626A pdb=" N TYR A1596 " --> pdb=" O HIS A1592 " (cutoff:3.500A) Processing helix chain 'A' and resid 1619 through 1627 removed outlier: 3.570A pdb=" N ALA A1625 " --> pdb=" O LYS A1621 " (cutoff:3.500A) Processing helix chain 'A' and resid 1628 through 1631 Processing helix chain 'A' and resid 1643 through 1656 Processing helix chain 'A' and resid 1683 through 1709 removed outlier: 3.823A pdb=" N LEU A1699 " --> pdb=" O VAL A1695 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N HIS A1700 " --> pdb=" O HIS A1696 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLN A1701 " --> pdb=" O GLN A1697 " (cutoff:3.500A) Processing helix chain 'A' and resid 1717 through 1765 removed outlier: 3.841A pdb=" N TYR A1721 " --> pdb=" O THR A1717 " (cutoff:3.500A) Processing helix chain 'A' and resid 1950 through 1980 removed outlier: 4.084A pdb=" N SER A1959 " --> pdb=" O ALA A1955 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N ALA A1962 " --> pdb=" O LYS A1958 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASN A1976 " --> pdb=" O GLU A1972 " (cutoff:3.500A) Processing helix chain 'A' and resid 1980 through 1995 Processing helix chain 'A' and resid 1999 through 2017 Processing helix chain 'A' and resid 2026 through 2031 removed outlier: 3.528A pdb=" N TYR A2030 " --> pdb=" O ALA A2026 " (cutoff:3.500A) Processing helix chain 'A' and resid 2033 through 2043 Processing helix chain 'A' and resid 2048 through 2060 Processing helix chain 'A' and resid 2072 through 2082 Processing helix chain 'A' and resid 2096 through 2108 Processing helix chain 'A' and resid 2115 through 2119 Processing helix chain 'A' and resid 2120 through 2122 No H-bonds generated for 'chain 'A' and resid 2120 through 2122' Processing helix chain 'A' and resid 2123 through 2129 Processing helix chain 'A' and resid 2167 through 2172 Processing helix chain 'A' and resid 2182 through 2199 Processing helix chain 'A' and resid 2199 through 2234 removed outlier: 3.614A pdb=" N GLU A2215 " --> pdb=" O LYS A2211 " (cutoff:3.500A) Processing helix chain 'A' and resid 2240 through 2265 removed outlier: 4.351A pdb=" N THR A2246 " --> pdb=" O ASP A2242 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N THR A2247 " --> pdb=" O THR A2243 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU A2248 " --> pdb=" O ILE A2244 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N GLU A2249 " --> pdb=" O ILE A2245 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N ASN A2250 " --> pdb=" O THR A2246 " (cutoff:3.500A) Processing helix chain 'A' and resid 2266 through 2277 removed outlier: 3.683A pdb=" N GLU A2271 " --> pdb=" O ILE A2267 " (cutoff:3.500A) Processing helix chain 'A' and resid 2279 through 2296 removed outlier: 3.728A pdb=" N ILE A2289 " --> pdb=" O ALA A2285 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N TYR A2290 " --> pdb=" O CYS A2286 " (cutoff:3.500A) Processing helix chain 'A' and resid 2306 through 2320 removed outlier: 3.562A pdb=" N PHE A2310 " --> pdb=" O SER A2306 " (cutoff:3.500A) Processing helix chain 'A' and resid 2321 through 2325 Processing helix chain 'A' and resid 2329 through 2351 Processing helix chain 'A' and resid 2352 through 2353 No H-bonds generated for 'chain 'A' and resid 2352 through 2353' Processing helix chain 'A' and resid 2354 through 2356 No H-bonds generated for 'chain 'A' and resid 2354 through 2356' Processing helix chain 'A' and resid 2357 through 2372 Processing helix chain 'A' and resid 2379 through 2389 removed outlier: 3.880A pdb=" N HIS A2385 " --> pdb=" O ALA A2381 " (cutoff:3.500A) Processing helix chain 'A' and resid 2406 through 2417 Processing helix chain 'A' and resid 2424 through 2431 removed outlier: 3.603A pdb=" N GLN A2430 " --> pdb=" O ILE A2426 " (cutoff:3.500A) Processing helix chain 'A' and resid 2433 through 2440 removed outlier: 4.158A pdb=" N ILE A2437 " --> pdb=" O GLU A2433 " (cutoff:3.500A) Processing helix chain 'A' and resid 2443 through 2447 Processing helix chain 'A' and resid 2459 through 2475 Processing helix chain 'A' and resid 2478 through 2491 removed outlier: 3.817A pdb=" N MET A2485 " --> pdb=" O ALA A2481 " (cutoff:3.500A) Processing helix chain 'A' and resid 2504 through 2512 removed outlier: 3.636A pdb=" N ILE A2508 " --> pdb=" O ASP A2504 " (cutoff:3.500A) Processing helix chain 'A' and resid 2529 through 2540 Processing helix chain 'A' and resid 2553 through 2567 removed outlier: 3.942A pdb=" N LYS A2567 " --> pdb=" O ASN A2563 " (cutoff:3.500A) Processing helix chain 'A' and resid 2580 through 2592 removed outlier: 3.743A pdb=" N HIS A2592 " --> pdb=" O GLU A2588 " (cutoff:3.500A) Processing helix chain 'A' and resid 2613 through 2620 Processing helix chain 'A' and resid 2629 through 2642 removed outlier: 4.103A pdb=" N ALA A2633 " --> pdb=" O PRO A2629 " (cutoff:3.500A) Processing helix chain 'A' and resid 2652 through 2671 removed outlier: 4.022A pdb=" N ARG A2656 " --> pdb=" O ASN A2652 " (cutoff:3.500A) Processing helix chain 'A' and resid 2672 through 2675 Processing helix chain 'A' and resid 2686 through 2705 removed outlier: 3.564A pdb=" N LEU A2690 " --> pdb=" O GLY A2686 " (cutoff:3.500A) Processing helix chain 'A' and resid 2717 through 2723 removed outlier: 3.617A pdb=" N LEU A2721 " --> pdb=" O PRO A2717 " (cutoff:3.500A) Processing helix chain 'A' and resid 2723 through 2728 Processing helix chain 'A' and resid 2736 through 2751 removed outlier: 3.570A pdb=" N GLN A2740 " --> pdb=" O ASN A2736 " (cutoff:3.500A) Processing helix chain 'A' and resid 2752 through 2756 Processing helix chain 'A' and resid 2779 through 2789 removed outlier: 3.618A pdb=" N PHE A2783 " --> pdb=" O ARG A2779 " (cutoff:3.500A) Processing helix chain 'A' and resid 2795 through 2800 Processing helix chain 'A' and resid 2802 through 2805 Processing helix chain 'A' and resid 2806 through 2825 Processing helix chain 'A' and resid 2854 through 2869 Processing helix chain 'A' and resid 2885 through 2917 Processing helix chain 'A' and resid 2923 through 2935 removed outlier: 3.830A pdb=" N LYS A2935 " --> pdb=" O ASN A2931 " (cutoff:3.500A) Processing helix chain 'A' and resid 2952 through 2977 Processing helix chain 'A' and resid 2994 through 3010 Processing helix chain 'A' and resid 3109 through 3116 Processing sheet with id=AA1, first strand: chain 'A' and resid 206 through 211 removed outlier: 7.199A pdb=" N VAL A 206 " --> pdb=" O SER A 223 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER A 223 " --> pdb=" O VAL A 206 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N SER A 208 " --> pdb=" O ILE A 221 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N ILE A 221 " --> pdb=" O SER A 208 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N ILE A 210 " --> pdb=" O LEU A 219 " (cutoff:3.500A) removed outlier: 10.520A pdb=" N VAL A 217 " --> pdb=" O THR A 233 " (cutoff:3.500A) removed outlier: 11.060A pdb=" N THR A 233 " --> pdb=" O VAL A 217 " (cutoff:3.500A) removed outlier: 7.502A pdb=" N LEU A 219 " --> pdb=" O PHE A 231 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 388 through 391 Processing sheet with id=AA3, first strand: chain 'A' and resid 446 through 450 Processing sheet with id=AA4, first strand: chain 'A' and resid 472 through 476 Processing sheet with id=AA5, first strand: chain 'A' and resid 543 through 545 removed outlier: 3.647A pdb=" N VAL A 551 " --> pdb=" O CYS A 544 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 794 through 799 removed outlier: 7.027A pdb=" N GLY A 764 " --> pdb=" O GLY A 905 " (cutoff:3.500A) removed outlier: 8.031A pdb=" N VAL A 907 " --> pdb=" O GLY A 764 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N MET A 766 " --> pdb=" O VAL A 907 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 811 through 813 Processing sheet with id=AA8, first strand: chain 'A' and resid 869 through 871 Processing sheet with id=AA9, first strand: chain 'A' and resid 1082 through 1084 Processing sheet with id=AB1, first strand: chain 'A' and resid 1160 through 1166 removed outlier: 6.416A pdb=" N GLU A1161 " --> pdb=" O VAL A1205 " (cutoff:3.500A) removed outlier: 7.331A pdb=" N PHE A1207 " --> pdb=" O GLU A1161 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N VAL A1163 " --> pdb=" O PHE A1207 " (cutoff:3.500A) removed outlier: 7.504A pdb=" N ASP A1209 " --> pdb=" O VAL A1163 " (cutoff:3.500A) removed outlier: 6.864A pdb=" N LEU A1165 " --> pdb=" O ASP A1209 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU A1136 " --> pdb=" O PHE A1253 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N VAL A1137 " --> pdb=" O VAL A1279 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 1186 through 1188 removed outlier: 4.286A pdb=" N TYR A1186 " --> pdb=" O ALA A1196 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA A1196 " --> pdb=" O TYR A1186 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N VAL A1193 " --> pdb=" O LYS A1247 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 1418 through 1419 Processing sheet with id=AB4, first strand: chain 'A' and resid 1502 through 1505 removed outlier: 7.110A pdb=" N HIS A1477 " --> pdb=" O VAL A1635 " (cutoff:3.500A) removed outlier: 7.841A pdb=" N ASN A1637 " --> pdb=" O HIS A1477 " (cutoff:3.500A) removed outlier: 6.237A pdb=" N LEU A1479 " --> pdb=" O ASN A1637 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N PHE A1639 " --> pdb=" O LEU A1479 " (cutoff:3.500A) removed outlier: 7.673A pdb=" N ILE A1481 " --> pdb=" O PHE A1639 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 2088 through 2091 removed outlier: 6.129A pdb=" N THR A2088 " --> pdb=" O LEU A2112 " (cutoff:3.500A) removed outlier: 7.772A pdb=" N GLN A2114 " --> pdb=" O THR A2088 " (cutoff:3.500A) removed outlier: 7.357A pdb=" N THR A2090 " --> pdb=" O GLN A2114 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 2132 through 2134 Processing sheet with id=AB7, first strand: chain 'A' and resid 2544 through 2548 removed outlier: 6.386A pdb=" N THR A2545 " --> pdb=" O MET A2573 " (cutoff:3.500A) removed outlier: 7.549A pdb=" N LYS A2575 " --> pdb=" O THR A2545 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N ILE A2547 " --> pdb=" O LYS A2575 " (cutoff:3.500A) removed outlier: 6.431A pdb=" N VAL A2572 " --> pdb=" O PHE A2603 " (cutoff:3.500A) removed outlier: 7.583A pdb=" N THR A2605 " --> pdb=" O VAL A2572 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N LEU A2574 " --> pdb=" O THR A2605 " (cutoff:3.500A) removed outlier: 8.583A pdb=" N GLU A2607 " --> pdb=" O LEU A2574 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N LEU A2520 " --> pdb=" O PHE A2623 " (cutoff:3.500A) removed outlier: 7.388A pdb=" N PHE A2625 " --> pdb=" O LEU A2520 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N CYS A2522 " --> pdb=" O PHE A2625 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 2761 through 2763 removed outlier: 6.680A pdb=" N ILE A2772 " --> pdb=" O LEU A2762 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'A' and resid 2987 through 2988 Processing sheet with id=AC1, first strand: chain 'A' and resid 3052 through 3053 removed outlier: 3.838A pdb=" N PHE A3098 " --> pdb=" O VAL A3087 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N LEU A3041 " --> pdb=" O LEU A3063 " (cutoff:3.500A) 1234 hydrogen bonds defined for protein. 3591 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 13.76 Time building geometry restraints manager: 6.95 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.35: 7301 1.35 - 1.49: 5427 1.49 - 1.63: 9732 1.63 - 1.77: 5 1.77 - 1.91: 184 Bond restraints: 22649 Sorted by residual: bond pdb=" N ILE A1506 " pdb=" CA ILE A1506 " ideal model delta sigma weight residual 1.457 1.496 -0.039 1.19e-02 7.06e+03 1.08e+01 bond pdb=" N VAL A2113 " pdb=" CA VAL A2113 " ideal model delta sigma weight residual 1.458 1.495 -0.037 1.17e-02 7.31e+03 9.97e+00 bond pdb=" N LYS A2765 " pdb=" CA LYS A2765 " ideal model delta sigma weight residual 1.457 1.498 -0.040 1.29e-02 6.01e+03 9.83e+00 bond pdb=" N ILE A2299 " pdb=" CA ILE A2299 " ideal model delta sigma weight residual 1.460 1.497 -0.037 1.21e-02 6.83e+03 9.48e+00 bond pdb=" N LYS A1511 " pdb=" CA LYS A1511 " ideal model delta sigma weight residual 1.457 1.491 -0.034 1.10e-02 8.26e+03 9.29e+00 ... (remaining 22644 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.60: 29298 1.60 - 3.21: 1200 3.21 - 4.81: 175 4.81 - 6.41: 43 6.41 - 8.01: 8 Bond angle restraints: 30724 Sorted by residual: angle pdb=" CA PRO A2628 " pdb=" N PRO A2628 " pdb=" CD PRO A2628 " ideal model delta sigma weight residual 112.00 106.06 5.94 1.40e+00 5.10e-01 1.80e+01 angle pdb=" N PRO A 956 " pdb=" CA PRO A 956 " pdb=" C PRO A 956 " ideal model delta sigma weight residual 113.65 108.33 5.32 1.35e+00 5.49e-01 1.55e+01 angle pdb=" CA SER A 955 " pdb=" C SER A 955 " pdb=" N PRO A 956 " ideal model delta sigma weight residual 116.90 122.16 -5.26 1.50e+00 4.44e-01 1.23e+01 angle pdb=" N GLU A2117 " pdb=" CA GLU A2117 " pdb=" C GLU A2117 " ideal model delta sigma weight residual 112.38 108.17 4.21 1.22e+00 6.72e-01 1.19e+01 angle pdb=" CA VAL A 695 " pdb=" C VAL A 695 " pdb=" O VAL A 695 " ideal model delta sigma weight residual 121.98 117.96 4.02 1.21e+00 6.83e-01 1.10e+01 ... (remaining 30719 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.65: 13425 34.65 - 69.31: 257 69.31 - 103.96: 32 103.96 - 138.62: 1 138.62 - 173.27: 1 Dihedral angle restraints: 13716 sinusoidal: 5684 harmonic: 8032 Sorted by residual: dihedral pdb=" O2A ADP A3204 " pdb=" O3A ADP A3204 " pdb=" PA ADP A3204 " pdb=" PB ADP A3204 " ideal model delta sinusoidal sigma weight residual -60.00 113.27 -173.27 1 2.00e+01 2.50e-03 4.78e+01 dihedral pdb=" O1B ADP A3204 " pdb=" O3A ADP A3204 " pdb=" PB ADP A3204 " pdb=" PA ADP A3204 " ideal model delta sinusoidal sigma weight residual -60.00 73.60 -133.60 1 2.00e+01 2.50e-03 4.06e+01 dihedral pdb=" CA MET A 406 " pdb=" C MET A 406 " pdb=" N ALA A 407 " pdb=" CA ALA A 407 " ideal model delta harmonic sigma weight residual -180.00 -156.26 -23.74 0 5.00e+00 4.00e-02 2.25e+01 ... (remaining 13713 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.042: 2301 0.042 - 0.084: 812 0.084 - 0.125: 284 0.125 - 0.167: 53 0.167 - 0.209: 8 Chirality restraints: 3458 Sorted by residual: chirality pdb=" CB VAL A 749 " pdb=" CA VAL A 749 " pdb=" CG1 VAL A 749 " pdb=" CG2 VAL A 749 " both_signs ideal model delta sigma weight residual False -2.63 -2.42 -0.21 2.00e-01 2.50e+01 1.09e+00 chirality pdb=" CA LEU A2157 " pdb=" N LEU A2157 " pdb=" C LEU A2157 " pdb=" CB LEU A2157 " both_signs ideal model delta sigma weight residual False 2.51 2.69 -0.18 2.00e-01 2.50e+01 8.38e-01 chirality pdb=" CA PHE A1549 " pdb=" N PHE A1549 " pdb=" C PHE A1549 " pdb=" CB PHE A1549 " both_signs ideal model delta sigma weight residual False 2.51 2.69 -0.18 2.00e-01 2.50e+01 7.81e-01 ... (remaining 3455 not shown) Planarity restraints: 3930 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PRO A2627 " -0.081 5.00e-02 4.00e+02 1.20e-01 2.30e+01 pdb=" N PRO A2628 " 0.207 5.00e-02 4.00e+02 pdb=" CA PRO A2628 " -0.063 5.00e-02 4.00e+02 pdb=" CD PRO A2628 " -0.064 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP A 392 " 0.033 5.00e-02 4.00e+02 4.95e-02 3.93e+00 pdb=" N PRO A 393 " -0.086 5.00e-02 4.00e+02 pdb=" CA PRO A 393 " 0.026 5.00e-02 4.00e+02 pdb=" CD PRO A 393 " 0.028 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA GLU A1320 " 0.009 2.00e-02 2.50e+03 1.79e-02 3.22e+00 pdb=" C GLU A1320 " -0.031 2.00e-02 2.50e+03 pdb=" O GLU A1320 " 0.012 2.00e-02 2.50e+03 pdb=" N PHE A1321 " 0.010 2.00e-02 2.50e+03 ... (remaining 3927 not shown) Histogram of nonbonded interaction distances: 1.84 - 2.45: 81 2.45 - 3.06: 14933 3.06 - 3.67: 33570 3.67 - 4.29: 50570 4.29 - 4.90: 84616 Nonbonded interactions: 183770 Sorted by model distance: nonbonded pdb=" O1 VO4 A3205 " pdb="MG MG A3206 " model vdw 1.835 2.170 nonbonded pdb=" OG1 THR A 458 " pdb="MG MG A3206 " model vdw 2.004 2.170 nonbonded pdb=" O2B ADP A3204 " pdb="MG MG A3206 " model vdw 2.086 2.170 nonbonded pdb=" O VAL A 474 " pdb=" NH2 ARG A 877 " model vdw 2.208 3.120 nonbonded pdb=" OD1 ASP A 279 " pdb=" OG1 THR A 282 " model vdw 2.213 3.040 ... (remaining 183765 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.570 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.970 Check model and map are aligned: 0.180 Set scattering table: 0.220 Process input model: 57.170 Find NCS groups from input model: 0.290 Set up NCS constraints: 0.100 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:11.840 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 73.370 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6969 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 : 0.007 0.078 22649 Z= 0.442 Angle : 0.740 8.013 30724 Z= 0.432 Chirality : 0.049 0.209 3458 Planarity : 0.005 0.120 3930 Dihedral : 14.426 173.273 8500 Min Nonbonded Distance : 1.835 Molprobity Statistics. All-atom Clashscore : 8.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.84 % Favored : 96.16 % Rotamer: Outliers : 0.16 % Allowed : 0.86 % Favored : 98.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.39 (0.16), residues: 2733 helix: 0.93 (0.14), residues: 1492 sheet: -0.48 (0.32), residues: 238 loop : -0.42 (0.20), residues: 1003 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP A 779 HIS 0.017 0.001 HIS A1133 PHE 0.028 0.002 PHE A 389 TYR 0.029 0.002 TYR A1293 ARG 0.009 0.001 ARG A1408 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 353 residues out of total 2437 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 349 time to evaluate : 2.561 Fit side-chains REVERT: A 183 LEU cc_start: 0.8259 (mm) cc_final: 0.7101 (pp) REVERT: A 605 ARG cc_start: 0.7422 (mtp-110) cc_final: 0.6768 (mtm110) REVERT: A 725 GLU cc_start: 0.6610 (pp20) cc_final: 0.5937 (mm-30) REVERT: A 734 MET cc_start: 0.8246 (mtt) cc_final: 0.7812 (mtm) REVERT: A 837 ARG cc_start: 0.6908 (mmt-90) cc_final: 0.6550 (mmt-90) REVERT: A 894 LYS cc_start: 0.7230 (ttpp) cc_final: 0.6883 (ptmm) REVERT: A 918 MET cc_start: 0.6984 (ttm) cc_final: 0.6518 (mtm) REVERT: A 989 GLU cc_start: 0.7673 (mt-10) cc_final: 0.7269 (mm-30) REVERT: A 1240 THR cc_start: 0.7698 (p) cc_final: 0.7432 (p) REVERT: A 1300 MET cc_start: 0.7986 (ptt) cc_final: 0.7601 (ptt) REVERT: A 1343 GLU cc_start: 0.7337 (mt-10) cc_final: 0.6328 (mm-30) REVERT: A 1356 ARG cc_start: 0.6801 (ttp80) cc_final: 0.6030 (tpm170) REVERT: A 1408 ARG cc_start: 0.6977 (mtp-110) cc_final: 0.6623 (mtp85) REVERT: A 1511 LYS cc_start: 0.5492 (pttp) cc_final: 0.5222 (mtmm) REVERT: A 1540 ASP cc_start: 0.7442 (m-30) cc_final: 0.7119 (m-30) REVERT: A 1588 MET cc_start: 0.5903 (mmp) cc_final: 0.5499 (tmm) REVERT: A 1657 LYS cc_start: 0.6913 (pttt) cc_final: 0.6696 (pptt) REVERT: A 1664 ASN cc_start: 0.7749 (p0) cc_final: 0.7525 (p0) REVERT: A 1744 MET cc_start: 0.5504 (ttp) cc_final: 0.5293 (ttp) REVERT: A 1978 MET cc_start: 0.7738 (tpp) cc_final: 0.6506 (tpt) REVERT: A 2016 GLN cc_start: 0.6325 (mt0) cc_final: 0.6013 (mt0) REVERT: A 2139 LEU cc_start: 0.7622 (mt) cc_final: 0.7410 (mp) REVERT: A 2165 GLU cc_start: 0.6562 (mp0) cc_final: 0.5998 (mp0) REVERT: A 2222 GLN cc_start: 0.5970 (mt0) cc_final: 0.5143 (mm-40) REVERT: A 2380 ASP cc_start: 0.6557 (m-30) cc_final: 0.5922 (t0) REVERT: A 2504 ASP cc_start: 0.7517 (m-30) cc_final: 0.6272 (t0) REVERT: A 2573 MET cc_start: 0.8993 (ttm) cc_final: 0.8767 (ttp) REVERT: A 2618 ARG cc_start: 0.6962 (mtp-110) cc_final: 0.6275 (mtt90) REVERT: A 2691 ARG cc_start: 0.6774 (mtp85) cc_final: 0.6092 (mtp-110) REVERT: A 2702 ASP cc_start: 0.4972 (m-30) cc_final: 0.4685 (m-30) REVERT: A 2892 GLU cc_start: 0.6267 (tt0) cc_final: 0.6027 (pt0) REVERT: A 2914 GLN cc_start: 0.7093 (mm-40) cc_final: 0.6659 (mm-40) REVERT: A 2955 GLN cc_start: 0.6913 (mt0) cc_final: 0.6490 (pt0) outliers start: 4 outliers final: 2 residues processed: 350 average time/residue: 1.4518 time to fit residues: 577.5854 Evaluate side-chains 235 residues out of total 2437 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 233 time to evaluate : 2.540 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 557 MET Chi-restraints excluded: chain A residue 957 MET Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 274 random chunks: chunk 231 optimal weight: 0.5980 chunk 207 optimal weight: 3.9990 chunk 115 optimal weight: 0.6980 chunk 70 optimal weight: 0.8980 chunk 140 optimal weight: 0.7980 chunk 110 optimal weight: 0.9990 chunk 214 optimal weight: 1.9990 chunk 83 optimal weight: 0.6980 chunk 130 optimal weight: 1.9990 chunk 159 optimal weight: 9.9990 chunk 248 optimal weight: 4.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 377 ASN A1027 GLN A1297 ASN ** A1379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1509 HIS A1745 HIS A2013 HIS A2100 ASN A2178 ASN A2358 HIS A2384 GLN A2541 ASN ** A2578 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2903 GLN A2966 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6950 moved from start: 0.1178 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 22649 Z= 0.201 Angle : 0.573 9.393 30724 Z= 0.291 Chirality : 0.041 0.154 3458 Planarity : 0.004 0.066 3930 Dihedral : 7.109 174.414 3059 Min Nonbonded Distance : 1.952 Molprobity Statistics. All-atom Clashscore : 7.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.15 % Favored : 96.85 % Rotamer: Outliers : 1.72 % Allowed : 8.08 % Favored : 90.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.96 (0.16), residues: 2733 helix: 1.44 (0.14), residues: 1498 sheet: -0.26 (0.32), residues: 230 loop : -0.28 (0.21), residues: 1005 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 779 HIS 0.004 0.001 HIS A1008 PHE 0.016 0.001 PHE A2435 TYR 0.025 0.001 TYR A1293 ARG 0.010 0.001 ARG A2637 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 308 residues out of total 2437 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 266 time to evaluate : 2.383 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 183 LEU cc_start: 0.8162 (mm) cc_final: 0.7032 (pp) REVERT: A 605 ARG cc_start: 0.7371 (mtp-110) cc_final: 0.6788 (mtm110) REVERT: A 717 ARG cc_start: 0.8354 (OUTLIER) cc_final: 0.8127 (ttt180) REVERT: A 725 GLU cc_start: 0.6710 (pp20) cc_final: 0.6076 (mm-30) REVERT: A 732 GLN cc_start: 0.7254 (OUTLIER) cc_final: 0.7002 (mm-40) REVERT: A 837 ARG cc_start: 0.6854 (mmt-90) cc_final: 0.6501 (mmt-90) REVERT: A 851 ASP cc_start: 0.6260 (m-30) cc_final: 0.5982 (m-30) REVERT: A 894 LYS cc_start: 0.7249 (ttpp) cc_final: 0.7021 (ptmt) REVERT: A 918 MET cc_start: 0.7095 (ttm) cc_final: 0.6493 (mtm) REVERT: A 989 GLU cc_start: 0.7784 (mt-10) cc_final: 0.7399 (mm-30) REVERT: A 1099 GLN cc_start: 0.8065 (OUTLIER) cc_final: 0.7647 (tt0) REVERT: A 1240 THR cc_start: 0.7693 (p) cc_final: 0.7434 (p) REVERT: A 1308 ARG cc_start: 0.7148 (mmm-85) cc_final: 0.6812 (mmm-85) REVERT: A 1343 GLU cc_start: 0.7248 (mt-10) cc_final: 0.6432 (mm-30) REVERT: A 1356 ARG cc_start: 0.6833 (ttp80) cc_final: 0.6093 (tpm170) REVERT: A 1408 ARG cc_start: 0.7111 (mtp-110) cc_final: 0.6882 (mtp85) REVERT: A 1511 LYS cc_start: 0.5506 (pttp) cc_final: 0.5271 (mtmm) REVERT: A 1540 ASP cc_start: 0.7420 (m-30) cc_final: 0.7070 (t70) REVERT: A 1588 MET cc_start: 0.5807 (mmp) cc_final: 0.5548 (tmm) REVERT: A 1593 GLU cc_start: 0.6239 (OUTLIER) cc_final: 0.5903 (mt-10) REVERT: A 1611 PHE cc_start: 0.7393 (m-80) cc_final: 0.6904 (t80) REVERT: A 1664 ASN cc_start: 0.7685 (p0) cc_final: 0.7438 (p0) REVERT: A 1741 GLU cc_start: 0.7099 (mm-30) cc_final: 0.6679 (tp30) REVERT: A 1744 MET cc_start: 0.5449 (ttp) cc_final: 0.5147 (ttp) REVERT: A 2016 GLN cc_start: 0.6247 (mt0) cc_final: 0.5921 (mt0) REVERT: A 2020 GLN cc_start: 0.6798 (OUTLIER) cc_final: 0.6392 (mp10) REVERT: A 2209 LEU cc_start: 0.5018 (tp) cc_final: 0.4553 (tp) REVERT: A 2222 GLN cc_start: 0.6002 (mt0) cc_final: 0.5147 (mm-40) REVERT: A 2279 TYR cc_start: 0.6590 (OUTLIER) cc_final: 0.6163 (m-80) REVERT: A 2380 ASP cc_start: 0.6534 (m-30) cc_final: 0.5962 (t0) REVERT: A 2504 ASP cc_start: 0.7630 (m-30) cc_final: 0.6329 (t0) REVERT: A 2573 MET cc_start: 0.9043 (ttm) cc_final: 0.8787 (tpp) REVERT: A 2618 ARG cc_start: 0.6960 (mtp-110) cc_final: 0.6226 (mtt90) REVERT: A 2635 MET cc_start: 0.7985 (OUTLIER) cc_final: 0.7475 (mtt) REVERT: A 2691 ARG cc_start: 0.6458 (mtp85) cc_final: 0.5922 (mtp-110) REVERT: A 2892 GLU cc_start: 0.6245 (tt0) cc_final: 0.6035 (pt0) REVERT: A 2914 GLN cc_start: 0.7051 (mm-40) cc_final: 0.6625 (mm-40) REVERT: A 2955 GLN cc_start: 0.6902 (mt0) cc_final: 0.6497 (pt0) outliers start: 42 outliers final: 10 residues processed: 285 average time/residue: 1.3347 time to fit residues: 436.7726 Evaluate side-chains 245 residues out of total 2437 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 228 time to evaluate : 2.681 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 398 VAL Chi-restraints excluded: chain A residue 583 SER Chi-restraints excluded: chain A residue 598 MET Chi-restraints excluded: chain A residue 717 ARG Chi-restraints excluded: chain A residue 732 GLN Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1099 GLN Chi-restraints excluded: chain A residue 1309 THR Chi-restraints excluded: chain A residue 1593 GLU Chi-restraints excluded: chain A residue 2020 GLN Chi-restraints excluded: chain A residue 2169 ASP Chi-restraints excluded: chain A residue 2188 SER Chi-restraints excluded: chain A residue 2279 TYR Chi-restraints excluded: chain A residue 2635 MET Chi-restraints excluded: chain A residue 2819 SER Chi-restraints excluded: chain A residue 2933 LEU Chi-restraints excluded: chain A residue 2947 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 274 random chunks: chunk 138 optimal weight: 5.9990 chunk 77 optimal weight: 3.9990 chunk 207 optimal weight: 0.6980 chunk 169 optimal weight: 4.9990 chunk 68 optimal weight: 0.9990 chunk 249 optimal weight: 0.6980 chunk 269 optimal weight: 2.9990 chunk 221 optimal weight: 2.9990 chunk 247 optimal weight: 1.9990 chunk 84 optimal weight: 3.9990 chunk 199 optimal weight: 0.9980 overall best weight: 1.0784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 377 ASN A 874 ASN A1076 ASN ** A1379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2013 HIS A2541 ASN ** A2578 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6967 moved from start: 0.1479 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 22649 Z= 0.229 Angle : 0.567 10.397 30724 Z= 0.284 Chirality : 0.041 0.150 3458 Planarity : 0.004 0.044 3930 Dihedral : 6.980 176.573 3053 Min Nonbonded Distance : 1.879 Molprobity Statistics. All-atom Clashscore : 6.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.37 % Favored : 96.63 % Rotamer: Outliers : 1.89 % Allowed : 10.79 % Favored : 87.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.97 (0.16), residues: 2733 helix: 1.47 (0.13), residues: 1499 sheet: -0.30 (0.33), residues: 221 loop : -0.29 (0.20), residues: 1013 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 779 HIS 0.007 0.001 HIS A1008 PHE 0.017 0.001 PHE A2291 TYR 0.023 0.001 TYR A1293 ARG 0.004 0.000 ARG A1308 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 294 residues out of total 2437 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 248 time to evaluate : 2.400 Fit side-chains revert: symmetry clash REVERT: A 183 LEU cc_start: 0.8196 (mm) cc_final: 0.7093 (pp) REVERT: A 235 VAL cc_start: 0.7546 (OUTLIER) cc_final: 0.7308 (t) REVERT: A 424 LEU cc_start: 0.8538 (OUTLIER) cc_final: 0.8290 (mp) REVERT: A 605 ARG cc_start: 0.7304 (mtp-110) cc_final: 0.6823 (mtm110) REVERT: A 717 ARG cc_start: 0.8403 (OUTLIER) cc_final: 0.8188 (ttt180) REVERT: A 725 GLU cc_start: 0.6708 (pp20) cc_final: 0.6071 (mm-30) REVERT: A 732 GLN cc_start: 0.7381 (OUTLIER) cc_final: 0.7170 (mm-40) REVERT: A 750 GLU cc_start: 0.7179 (OUTLIER) cc_final: 0.6508 (mp0) REVERT: A 851 ASP cc_start: 0.6271 (m-30) cc_final: 0.5996 (m-30) REVERT: A 894 LYS cc_start: 0.7257 (ttpp) cc_final: 0.7000 (ptmt) REVERT: A 918 MET cc_start: 0.7057 (ttm) cc_final: 0.6791 (ttp) REVERT: A 989 GLU cc_start: 0.7782 (mt-10) cc_final: 0.7379 (mm-30) REVERT: A 1240 THR cc_start: 0.7721 (p) cc_final: 0.7457 (p) REVERT: A 1343 GLU cc_start: 0.7318 (mt-10) cc_final: 0.6509 (mm-30) REVERT: A 1356 ARG cc_start: 0.6741 (ttp80) cc_final: 0.5956 (tpm170) REVERT: A 1393 GLU cc_start: 0.7250 (mt-10) cc_final: 0.6992 (mt-10) REVERT: A 1408 ARG cc_start: 0.7529 (mtp-110) cc_final: 0.7307 (mtp85) REVERT: A 1540 ASP cc_start: 0.7420 (m-30) cc_final: 0.7023 (t70) REVERT: A 1588 MET cc_start: 0.5869 (mmp) cc_final: 0.5601 (tmm) REVERT: A 1611 PHE cc_start: 0.7457 (m-80) cc_final: 0.7000 (t80) REVERT: A 1664 ASN cc_start: 0.7764 (p0) cc_final: 0.7457 (p0) REVERT: A 2016 GLN cc_start: 0.6349 (mt0) cc_final: 0.6104 (mt0) REVERT: A 2093 LEU cc_start: 0.7824 (OUTLIER) cc_final: 0.7385 (mt) REVERT: A 2209 LEU cc_start: 0.5054 (tp) cc_final: 0.4560 (tp) REVERT: A 2222 GLN cc_start: 0.5814 (mt0) cc_final: 0.4962 (mm-40) REVERT: A 2279 TYR cc_start: 0.6575 (OUTLIER) cc_final: 0.5783 (m-80) REVERT: A 2380 ASP cc_start: 0.6610 (m-30) cc_final: 0.5992 (t0) REVERT: A 2501 GLN cc_start: 0.7250 (mp10) cc_final: 0.6923 (mp10) REVERT: A 2504 ASP cc_start: 0.7672 (m-30) cc_final: 0.6372 (t0) REVERT: A 2573 MET cc_start: 0.9233 (ttm) cc_final: 0.9003 (tpp) REVERT: A 2607 GLU cc_start: 0.7646 (tp30) cc_final: 0.7386 (tt0) REVERT: A 2618 ARG cc_start: 0.6971 (mtp-110) cc_final: 0.6263 (mtt90) REVERT: A 2691 ARG cc_start: 0.6427 (mtp85) cc_final: 0.5880 (mtp-110) REVERT: A 2698 ASP cc_start: 0.5588 (t0) cc_final: 0.4568 (t0) REVERT: A 2702 ASP cc_start: 0.5109 (m-30) cc_final: 0.4774 (m-30) REVERT: A 2824 MET cc_start: 0.7715 (tpp) cc_final: 0.7301 (tpp) REVERT: A 2892 GLU cc_start: 0.6203 (tt0) cc_final: 0.5994 (pt0) REVERT: A 2914 GLN cc_start: 0.7098 (mm-40) cc_final: 0.6658 (mm-40) REVERT: A 2955 GLN cc_start: 0.6884 (mt0) cc_final: 0.6482 (pt0) outliers start: 46 outliers final: 15 residues processed: 274 average time/residue: 1.3348 time to fit residues: 420.6636 Evaluate side-chains 250 residues out of total 2437 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 228 time to evaluate : 2.421 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 296 VAL Chi-restraints excluded: chain A residue 398 VAL Chi-restraints excluded: chain A residue 424 LEU Chi-restraints excluded: chain A residue 583 SER Chi-restraints excluded: chain A residue 598 MET Chi-restraints excluded: chain A residue 717 ARG Chi-restraints excluded: chain A residue 732 GLN Chi-restraints excluded: chain A residue 750 GLU Chi-restraints excluded: chain A residue 821 THR Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1309 THR Chi-restraints excluded: chain A residue 2093 LEU Chi-restraints excluded: chain A residue 2169 ASP Chi-restraints excluded: chain A residue 2188 SER Chi-restraints excluded: chain A residue 2279 TYR Chi-restraints excluded: chain A residue 2374 VAL Chi-restraints excluded: chain A residue 2704 THR Chi-restraints excluded: chain A residue 2819 SER Chi-restraints excluded: chain A residue 2933 LEU Chi-restraints excluded: chain A residue 2947 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 274 random chunks: chunk 246 optimal weight: 2.9990 chunk 187 optimal weight: 9.9990 chunk 129 optimal weight: 0.9980 chunk 27 optimal weight: 0.4980 chunk 118 optimal weight: 3.9990 chunk 167 optimal weight: 0.5980 chunk 250 optimal weight: 0.0570 chunk 264 optimal weight: 0.9990 chunk 130 optimal weight: 0.6980 chunk 237 optimal weight: 0.9990 chunk 71 optimal weight: 0.7980 overall best weight: 0.5298 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 377 ASN A1076 ASN A1166 ASN ** A1379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1745 HIS A2013 HIS A2178 ASN A2541 ASN ** A2578 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6926 moved from start: 0.1729 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 22649 Z= 0.159 Angle : 0.521 6.856 30724 Z= 0.259 Chirality : 0.039 0.149 3458 Planarity : 0.004 0.047 3930 Dihedral : 6.790 175.855 3053 Min Nonbonded Distance : 1.981 Molprobity Statistics. All-atom Clashscore : 6.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.82 % Favored : 97.18 % Rotamer: Outliers : 1.76 % Allowed : 12.56 % Favored : 85.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.27 (0.16), residues: 2733 helix: 1.72 (0.14), residues: 1493 sheet: -0.25 (0.33), residues: 221 loop : -0.15 (0.21), residues: 1019 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A 779 HIS 0.003 0.001 HIS A1402 PHE 0.013 0.001 PHE A2291 TYR 0.021 0.001 TYR A1293 ARG 0.004 0.000 ARG A2637 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 294 residues out of total 2437 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 251 time to evaluate : 2.558 Fit side-chains revert: symmetry clash REVERT: A 183 LEU cc_start: 0.8156 (mm) cc_final: 0.7057 (pp) REVERT: A 605 ARG cc_start: 0.7297 (mtp-110) cc_final: 0.6838 (mtm110) REVERT: A 717 ARG cc_start: 0.8374 (OUTLIER) cc_final: 0.8158 (ttt180) REVERT: A 725 GLU cc_start: 0.6496 (pp20) cc_final: 0.5828 (mm-30) REVERT: A 732 GLN cc_start: 0.7352 (OUTLIER) cc_final: 0.7118 (mm-40) REVERT: A 750 GLU cc_start: 0.7203 (OUTLIER) cc_final: 0.6494 (mp0) REVERT: A 851 ASP cc_start: 0.6264 (m-30) cc_final: 0.5995 (m-30) REVERT: A 894 LYS cc_start: 0.7232 (ttpp) cc_final: 0.6875 (ptmt) REVERT: A 918 MET cc_start: 0.6959 (ttm) cc_final: 0.6729 (mtp) REVERT: A 989 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7413 (mm-30) REVERT: A 1240 THR cc_start: 0.7668 (p) cc_final: 0.7396 (p) REVERT: A 1343 GLU cc_start: 0.7030 (mt-10) cc_final: 0.6401 (mm-30) REVERT: A 1356 ARG cc_start: 0.6730 (ttp80) cc_final: 0.5970 (tpm170) REVERT: A 1359 GLU cc_start: 0.7103 (OUTLIER) cc_final: 0.6842 (mt-10) REVERT: A 1393 GLU cc_start: 0.7315 (mt-10) cc_final: 0.7098 (mt-10) REVERT: A 1412 MET cc_start: 0.6976 (OUTLIER) cc_final: 0.6711 (mmp) REVERT: A 1540 ASP cc_start: 0.7352 (m-30) cc_final: 0.6947 (t70) REVERT: A 1588 MET cc_start: 0.5873 (mmp) cc_final: 0.5669 (tmm) REVERT: A 1611 PHE cc_start: 0.7361 (m-80) cc_final: 0.6912 (t80) REVERT: A 1664 ASN cc_start: 0.7756 (p0) cc_final: 0.7447 (p0) REVERT: A 1665 TYR cc_start: 0.6819 (t80) cc_final: 0.6551 (t80) REVERT: A 2016 GLN cc_start: 0.6319 (mt0) cc_final: 0.6029 (mt0) REVERT: A 2209 LEU cc_start: 0.4845 (tp) cc_final: 0.4522 (tp) REVERT: A 2222 GLN cc_start: 0.5871 (mt0) cc_final: 0.5100 (mm-40) REVERT: A 2380 ASP cc_start: 0.6571 (m-30) cc_final: 0.5979 (t0) REVERT: A 2501 GLN cc_start: 0.7126 (mp10) cc_final: 0.6753 (mp10) REVERT: A 2573 MET cc_start: 0.9174 (ttm) cc_final: 0.8964 (tpp) REVERT: A 2607 GLU cc_start: 0.7513 (tp30) cc_final: 0.7291 (tt0) REVERT: A 2691 ARG cc_start: 0.6377 (mtp85) cc_final: 0.5834 (mtp-110) REVERT: A 2698 ASP cc_start: 0.5698 (t0) cc_final: 0.4746 (t0) REVERT: A 2702 ASP cc_start: 0.5090 (m-30) cc_final: 0.4744 (m-30) REVERT: A 2785 GLN cc_start: 0.6389 (OUTLIER) cc_final: 0.6141 (tt0) REVERT: A 2892 GLU cc_start: 0.6070 (tt0) cc_final: 0.5853 (pt0) REVERT: A 2914 GLN cc_start: 0.7028 (mm-40) cc_final: 0.6610 (mm-40) REVERT: A 2955 GLN cc_start: 0.7056 (mt0) cc_final: 0.6550 (pt0) outliers start: 43 outliers final: 16 residues processed: 276 average time/residue: 1.3666 time to fit residues: 433.7497 Evaluate side-chains 246 residues out of total 2437 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 224 time to evaluate : 2.601 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 296 VAL Chi-restraints excluded: chain A residue 398 VAL Chi-restraints excluded: chain A residue 583 SER Chi-restraints excluded: chain A residue 598 MET Chi-restraints excluded: chain A residue 697 GLU Chi-restraints excluded: chain A residue 717 ARG Chi-restraints excluded: chain A residue 732 GLN Chi-restraints excluded: chain A residue 750 GLU Chi-restraints excluded: chain A residue 821 THR Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1278 VAL Chi-restraints excluded: chain A residue 1359 GLU Chi-restraints excluded: chain A residue 1412 MET Chi-restraints excluded: chain A residue 1981 ILE Chi-restraints excluded: chain A residue 2000 GLN Chi-restraints excluded: chain A residue 2020 GLN Chi-restraints excluded: chain A residue 2188 SER Chi-restraints excluded: chain A residue 2634 ASN Chi-restraints excluded: chain A residue 2785 GLN Chi-restraints excluded: chain A residue 2817 MET Chi-restraints excluded: chain A residue 2933 LEU Chi-restraints excluded: chain A residue 2947 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 274 random chunks: chunk 220 optimal weight: 1.9990 chunk 150 optimal weight: 0.2980 chunk 3 optimal weight: 8.9990 chunk 197 optimal weight: 5.9990 chunk 109 optimal weight: 4.9990 chunk 226 optimal weight: 0.4980 chunk 183 optimal weight: 4.9990 chunk 0 optimal weight: 20.0000 chunk 135 optimal weight: 3.9990 chunk 237 optimal weight: 1.9990 chunk 66 optimal weight: 2.9990 overall best weight: 1.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 377 ASN A1076 ASN A1166 ASN A1745 HIS A2013 HIS A2100 ASN ** A2128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2541 ASN ** A2578 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2968 GLN A3004 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6990 moved from start: 0.1754 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.058 22649 Z= 0.297 Angle : 0.597 9.262 30724 Z= 0.298 Chirality : 0.042 0.172 3458 Planarity : 0.004 0.047 3930 Dihedral : 7.024 176.814 3053 Min Nonbonded Distance : 1.865 Molprobity Statistics. All-atom Clashscore : 7.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.62 % Favored : 96.38 % Rotamer: Outliers : 2.17 % Allowed : 13.66 % Favored : 84.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.94 (0.16), residues: 2733 helix: 1.45 (0.13), residues: 1500 sheet: -0.38 (0.32), residues: 221 loop : -0.31 (0.20), residues: 1012 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP A 779 HIS 0.009 0.001 HIS A1008 PHE 0.020 0.002 PHE A 272 TYR 0.024 0.002 TYR A1293 ARG 0.005 0.000 ARG A2570 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 291 residues out of total 2437 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 53 poor density : 238 time to evaluate : 2.599 Fit side-chains revert: symmetry clash REVERT: A 183 LEU cc_start: 0.8199 (mm) cc_final: 0.7081 (pp) REVERT: A 235 VAL cc_start: 0.7575 (OUTLIER) cc_final: 0.7329 (t) REVERT: A 605 ARG cc_start: 0.7335 (mtp-110) cc_final: 0.6798 (mtm110) REVERT: A 725 GLU cc_start: 0.6681 (pp20) cc_final: 0.6021 (mm-30) REVERT: A 732 GLN cc_start: 0.7364 (OUTLIER) cc_final: 0.7152 (tt0) REVERT: A 750 GLU cc_start: 0.7210 (OUTLIER) cc_final: 0.6494 (mp0) REVERT: A 765 LEU cc_start: 0.8085 (OUTLIER) cc_final: 0.7783 (mp) REVERT: A 851 ASP cc_start: 0.6253 (m-30) cc_final: 0.5978 (m-30) REVERT: A 894 LYS cc_start: 0.7330 (ttpp) cc_final: 0.6854 (ptmt) REVERT: A 918 MET cc_start: 0.7120 (ttm) cc_final: 0.6900 (mtp) REVERT: A 989 GLU cc_start: 0.7688 (mt-10) cc_final: 0.7314 (mm-30) REVERT: A 1240 THR cc_start: 0.7643 (p) cc_final: 0.7360 (p) REVERT: A 1343 GLU cc_start: 0.7394 (mt-10) cc_final: 0.6431 (mm-30) REVERT: A 1356 ARG cc_start: 0.6696 (ttp80) cc_final: 0.5922 (tpm170) REVERT: A 1359 GLU cc_start: 0.7086 (OUTLIER) cc_final: 0.6815 (mt-10) REVERT: A 1393 GLU cc_start: 0.7215 (mt-10) cc_final: 0.6960 (mt-10) REVERT: A 1412 MET cc_start: 0.7194 (OUTLIER) cc_final: 0.6717 (mmp) REVERT: A 1540 ASP cc_start: 0.7451 (m-30) cc_final: 0.7019 (t70) REVERT: A 1588 MET cc_start: 0.5824 (mmp) cc_final: 0.5528 (tmm) REVERT: A 1611 PHE cc_start: 0.7484 (m-80) cc_final: 0.7020 (t80) REVERT: A 1664 ASN cc_start: 0.7777 (p0) cc_final: 0.7437 (p0) REVERT: A 2016 GLN cc_start: 0.6424 (mt0) cc_final: 0.6188 (mt0) REVERT: A 2169 ASP cc_start: 0.6412 (OUTLIER) cc_final: 0.6073 (t0) REVERT: A 2209 LEU cc_start: 0.4800 (tp) cc_final: 0.4474 (tp) REVERT: A 2222 GLN cc_start: 0.5826 (mt0) cc_final: 0.5025 (mm-40) REVERT: A 2371 LYS cc_start: 0.7716 (ptmm) cc_final: 0.6781 (mmtm) REVERT: A 2501 GLN cc_start: 0.7365 (mp10) cc_final: 0.6973 (mp10) REVERT: A 2585 MET cc_start: 0.6016 (OUTLIER) cc_final: 0.4593 (mpp) REVERT: A 2634 ASN cc_start: 0.7111 (OUTLIER) cc_final: 0.6906 (t0) REVERT: A 2691 ARG cc_start: 0.6554 (mtp85) cc_final: 0.5962 (mtp-110) REVERT: A 2698 ASP cc_start: 0.5808 (t0) cc_final: 0.5493 (t0) REVERT: A 2702 ASP cc_start: 0.5540 (m-30) cc_final: 0.5250 (m-30) REVERT: A 2785 GLN cc_start: 0.6428 (OUTLIER) cc_final: 0.6155 (tt0) REVERT: A 2892 GLU cc_start: 0.6233 (tt0) cc_final: 0.5976 (pt0) REVERT: A 2914 GLN cc_start: 0.7083 (mm-40) cc_final: 0.6664 (mm-40) REVERT: A 2955 GLN cc_start: 0.7074 (mt0) cc_final: 0.6586 (pt0) outliers start: 53 outliers final: 24 residues processed: 268 average time/residue: 1.3604 time to fit residues: 419.1717 Evaluate side-chains 253 residues out of total 2437 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 219 time to evaluate : 2.471 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 271 ILE Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 296 VAL Chi-restraints excluded: chain A residue 398 VAL Chi-restraints excluded: chain A residue 406 MET Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 583 SER Chi-restraints excluded: chain A residue 598 MET Chi-restraints excluded: chain A residue 732 GLN Chi-restraints excluded: chain A residue 750 GLU Chi-restraints excluded: chain A residue 765 LEU Chi-restraints excluded: chain A residue 812 THR Chi-restraints excluded: chain A residue 813 LEU Chi-restraints excluded: chain A residue 821 THR Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1278 VAL Chi-restraints excluded: chain A residue 1359 GLU Chi-restraints excluded: chain A residue 1412 MET Chi-restraints excluded: chain A residue 1498 MET Chi-restraints excluded: chain A residue 1981 ILE Chi-restraints excluded: chain A residue 2020 GLN Chi-restraints excluded: chain A residue 2169 ASP Chi-restraints excluded: chain A residue 2181 VAL Chi-restraints excluded: chain A residue 2188 SER Chi-restraints excluded: chain A residue 2374 VAL Chi-restraints excluded: chain A residue 2406 THR Chi-restraints excluded: chain A residue 2585 MET Chi-restraints excluded: chain A residue 2634 ASN Chi-restraints excluded: chain A residue 2785 GLN Chi-restraints excluded: chain A residue 2799 LEU Chi-restraints excluded: chain A residue 2819 SER Chi-restraints excluded: chain A residue 2901 LEU Chi-restraints excluded: chain A residue 2933 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 274 random chunks: chunk 89 optimal weight: 1.9990 chunk 238 optimal weight: 2.9990 chunk 52 optimal weight: 0.8980 chunk 155 optimal weight: 2.9990 chunk 65 optimal weight: 0.5980 chunk 265 optimal weight: 10.0000 chunk 220 optimal weight: 3.9990 chunk 122 optimal weight: 0.8980 chunk 22 optimal weight: 0.2980 chunk 87 optimal weight: 1.9990 chunk 139 optimal weight: 0.1980 overall best weight: 0.5780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 377 ASN ** A1379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1745 HIS A2013 HIS ** A2128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2541 ASN ** A2578 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6941 moved from start: 0.1917 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 22649 Z= 0.172 Angle : 0.528 9.952 30724 Z= 0.264 Chirality : 0.039 0.148 3458 Planarity : 0.004 0.049 3930 Dihedral : 6.851 175.361 3053 Min Nonbonded Distance : 1.955 Molprobity Statistics. All-atom Clashscore : 6.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.96 % Favored : 97.04 % Rotamer: Outliers : 2.05 % Allowed : 14.49 % Favored : 83.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.20 (0.16), residues: 2733 helix: 1.70 (0.13), residues: 1499 sheet: -0.36 (0.32), residues: 221 loop : -0.22 (0.21), residues: 1013 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP A 779 HIS 0.003 0.001 HIS A1402 PHE 0.013 0.001 PHE A2291 TYR 0.021 0.001 TYR A1293 ARG 0.005 0.000 ARG A2618 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 283 residues out of total 2437 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 233 time to evaluate : 2.388 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 183 LEU cc_start: 0.8184 (mm) cc_final: 0.7100 (pp) REVERT: A 235 VAL cc_start: 0.7518 (OUTLIER) cc_final: 0.7262 (t) REVERT: A 605 ARG cc_start: 0.7291 (mtp-110) cc_final: 0.6833 (mtm110) REVERT: A 725 GLU cc_start: 0.6700 (pp20) cc_final: 0.6082 (mm-30) REVERT: A 732 GLN cc_start: 0.7398 (OUTLIER) cc_final: 0.7141 (mm-40) REVERT: A 750 GLU cc_start: 0.7151 (OUTLIER) cc_final: 0.6402 (mp0) REVERT: A 851 ASP cc_start: 0.6227 (m-30) cc_final: 0.5946 (m-30) REVERT: A 894 LYS cc_start: 0.7269 (ttpp) cc_final: 0.6844 (ptmt) REVERT: A 989 GLU cc_start: 0.7663 (mt-10) cc_final: 0.7301 (mm-30) REVERT: A 1240 THR cc_start: 0.7647 (p) cc_final: 0.7376 (p) REVERT: A 1343 GLU cc_start: 0.7069 (mt-10) cc_final: 0.6322 (mm-30) REVERT: A 1356 ARG cc_start: 0.6705 (ttp80) cc_final: 0.5892 (tpm170) REVERT: A 1359 GLU cc_start: 0.7100 (OUTLIER) cc_final: 0.6856 (mt-10) REVERT: A 1393 GLU cc_start: 0.7221 (mt-10) cc_final: 0.6988 (mt-10) REVERT: A 1412 MET cc_start: 0.7110 (OUTLIER) cc_final: 0.6757 (mmp) REVERT: A 1540 ASP cc_start: 0.7408 (m-30) cc_final: 0.6981 (t70) REVERT: A 1588 MET cc_start: 0.5810 (mmp) cc_final: 0.5492 (tmm) REVERT: A 1611 PHE cc_start: 0.7462 (m-80) cc_final: 0.7011 (t80) REVERT: A 1664 ASN cc_start: 0.7776 (p0) cc_final: 0.7398 (p0) REVERT: A 1665 TYR cc_start: 0.6709 (t80) cc_final: 0.6467 (t80) REVERT: A 2016 GLN cc_start: 0.6397 (mt0) cc_final: 0.6107 (mt0) REVERT: A 2093 LEU cc_start: 0.7730 (OUTLIER) cc_final: 0.7500 (mt) REVERT: A 2169 ASP cc_start: 0.6349 (OUTLIER) cc_final: 0.6010 (t0) REVERT: A 2209 LEU cc_start: 0.5209 (tp) cc_final: 0.4976 (tp) REVERT: A 2222 GLN cc_start: 0.5744 (mt0) cc_final: 0.5028 (mm-40) REVERT: A 2279 TYR cc_start: 0.6552 (OUTLIER) cc_final: 0.5940 (m-80) REVERT: A 2351 ARG cc_start: 0.6981 (tpp-160) cc_final: 0.6679 (tpp-160) REVERT: A 2371 LYS cc_start: 0.7697 (ptmm) cc_final: 0.6775 (mmtm) REVERT: A 2573 MET cc_start: 0.8947 (OUTLIER) cc_final: 0.8495 (ttp) REVERT: A 2618 ARG cc_start: 0.6892 (mtp-110) cc_final: 0.6655 (mtp-110) REVERT: A 2691 ARG cc_start: 0.6516 (mtp85) cc_final: 0.5948 (mtp-110) REVERT: A 2698 ASP cc_start: 0.5720 (t0) cc_final: 0.5425 (t0) REVERT: A 2702 ASP cc_start: 0.5383 (m-30) cc_final: 0.5107 (m-30) REVERT: A 2785 GLN cc_start: 0.6360 (OUTLIER) cc_final: 0.6115 (tt0) REVERT: A 2788 GLU cc_start: 0.7435 (OUTLIER) cc_final: 0.7085 (mt-10) REVERT: A 2892 GLU cc_start: 0.6107 (tt0) cc_final: 0.5853 (pt0) REVERT: A 2914 GLN cc_start: 0.7032 (mm-40) cc_final: 0.6622 (mm-40) REVERT: A 2955 GLN cc_start: 0.7065 (mt0) cc_final: 0.6566 (pt0) outliers start: 50 outliers final: 23 residues processed: 265 average time/residue: 1.3606 time to fit residues: 413.7957 Evaluate side-chains 249 residues out of total 2437 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 215 time to evaluate : 2.463 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 271 ILE Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 296 VAL Chi-restraints excluded: chain A residue 398 VAL Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 583 SER Chi-restraints excluded: chain A residue 598 MET Chi-restraints excluded: chain A residue 697 GLU Chi-restraints excluded: chain A residue 732 GLN Chi-restraints excluded: chain A residue 750 GLU Chi-restraints excluded: chain A residue 812 THR Chi-restraints excluded: chain A residue 813 LEU Chi-restraints excluded: chain A residue 821 THR Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1278 VAL Chi-restraints excluded: chain A residue 1359 GLU Chi-restraints excluded: chain A residue 1412 MET Chi-restraints excluded: chain A residue 1498 MET Chi-restraints excluded: chain A residue 2000 GLN Chi-restraints excluded: chain A residue 2020 GLN Chi-restraints excluded: chain A residue 2093 LEU Chi-restraints excluded: chain A residue 2169 ASP Chi-restraints excluded: chain A residue 2181 VAL Chi-restraints excluded: chain A residue 2188 SER Chi-restraints excluded: chain A residue 2279 TYR Chi-restraints excluded: chain A residue 2573 MET Chi-restraints excluded: chain A residue 2585 MET Chi-restraints excluded: chain A residue 2634 ASN Chi-restraints excluded: chain A residue 2785 GLN Chi-restraints excluded: chain A residue 2788 GLU Chi-restraints excluded: chain A residue 2819 SER Chi-restraints excluded: chain A residue 2933 LEU Chi-restraints excluded: chain A residue 2947 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 274 random chunks: chunk 255 optimal weight: 2.9990 chunk 29 optimal weight: 1.9990 chunk 151 optimal weight: 0.5980 chunk 193 optimal weight: 1.9990 chunk 149 optimal weight: 0.1980 chunk 223 optimal weight: 2.9990 chunk 148 optimal weight: 0.8980 chunk 264 optimal weight: 8.9990 chunk 165 optimal weight: 1.9990 chunk 161 optimal weight: 2.9990 chunk 121 optimal weight: 0.7980 overall best weight: 0.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 377 ASN A 874 ASN A1745 HIS A2013 HIS ** A2128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2178 ASN A2217 GLN A2541 ASN ** A2578 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6956 moved from start: 0.1951 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 22649 Z= 0.205 Angle : 0.543 10.756 30724 Z= 0.271 Chirality : 0.040 0.149 3458 Planarity : 0.004 0.048 3930 Dihedral : 6.857 177.338 3053 Min Nonbonded Distance : 1.905 Molprobity Statistics. All-atom Clashscore : 6.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.26 % Favored : 96.74 % Rotamer: Outliers : 2.26 % Allowed : 14.49 % Favored : 83.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.16 (0.16), residues: 2733 helix: 1.66 (0.13), residues: 1504 sheet: -0.36 (0.32), residues: 221 loop : -0.25 (0.20), residues: 1008 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A 779 HIS 0.004 0.001 HIS A1008 PHE 0.015 0.001 PHE A 272 TYR 0.021 0.001 TYR A1293 ARG 0.006 0.000 ARG A2637 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 284 residues out of total 2437 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 229 time to evaluate : 2.730 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 183 LEU cc_start: 0.8174 (mm) cc_final: 0.7065 (pp) REVERT: A 235 VAL cc_start: 0.7525 (OUTLIER) cc_final: 0.7267 (t) REVERT: A 605 ARG cc_start: 0.7311 (mtp-110) cc_final: 0.6844 (mtm110) REVERT: A 725 GLU cc_start: 0.6733 (pp20) cc_final: 0.6135 (mm-30) REVERT: A 732 GLN cc_start: 0.7404 (OUTLIER) cc_final: 0.7155 (mm-40) REVERT: A 750 GLU cc_start: 0.7171 (OUTLIER) cc_final: 0.6435 (mp0) REVERT: A 851 ASP cc_start: 0.6221 (m-30) cc_final: 0.5946 (m-30) REVERT: A 894 LYS cc_start: 0.7298 (ttpp) cc_final: 0.6856 (ptmt) REVERT: A 989 GLU cc_start: 0.7665 (mt-10) cc_final: 0.7296 (mm-30) REVERT: A 1240 THR cc_start: 0.7640 (p) cc_final: 0.7369 (p) REVERT: A 1343 GLU cc_start: 0.7077 (mt-10) cc_final: 0.6300 (mm-30) REVERT: A 1356 ARG cc_start: 0.6703 (ttp80) cc_final: 0.5916 (tpm170) REVERT: A 1393 GLU cc_start: 0.7240 (mt-10) cc_final: 0.7001 (mt-10) REVERT: A 1412 MET cc_start: 0.7139 (OUTLIER) cc_final: 0.6718 (mmp) REVERT: A 1540 ASP cc_start: 0.7491 (m-30) cc_final: 0.6982 (t70) REVERT: A 1588 MET cc_start: 0.5825 (mmp) cc_final: 0.5608 (tmm) REVERT: A 1611 PHE cc_start: 0.7516 (m-80) cc_final: 0.7074 (t80) REVERT: A 1664 ASN cc_start: 0.7864 (p0) cc_final: 0.7448 (p0) REVERT: A 2016 GLN cc_start: 0.6405 (mt0) cc_final: 0.6102 (mt0) REVERT: A 2089 ARG cc_start: 0.7279 (OUTLIER) cc_final: 0.6745 (mmm160) REVERT: A 2093 LEU cc_start: 0.7727 (OUTLIER) cc_final: 0.7502 (mt) REVERT: A 2222 GLN cc_start: 0.5533 (mt0) cc_final: 0.4819 (mm-40) REVERT: A 2269 MET cc_start: 0.6146 (tpt) cc_final: 0.5777 (tpt) REVERT: A 2351 ARG cc_start: 0.6844 (tpp-160) cc_final: 0.6561 (tpp-160) REVERT: A 2371 LYS cc_start: 0.7715 (ptmm) cc_final: 0.6744 (mmtm) REVERT: A 2573 MET cc_start: 0.9020 (OUTLIER) cc_final: 0.8587 (ttp) REVERT: A 2634 ASN cc_start: 0.7085 (OUTLIER) cc_final: 0.6854 (t0) REVERT: A 2691 ARG cc_start: 0.6527 (mtp85) cc_final: 0.5950 (mtp-110) REVERT: A 2698 ASP cc_start: 0.5734 (t0) cc_final: 0.5457 (t0) REVERT: A 2702 ASP cc_start: 0.5522 (m-30) cc_final: 0.5252 (m-30) REVERT: A 2785 GLN cc_start: 0.6391 (OUTLIER) cc_final: 0.6146 (tt0) REVERT: A 2788 GLU cc_start: 0.7458 (OUTLIER) cc_final: 0.7125 (mt-10) REVERT: A 2892 GLU cc_start: 0.6115 (tt0) cc_final: 0.5856 (pt0) REVERT: A 2914 GLN cc_start: 0.7092 (mm-40) cc_final: 0.6695 (mm-40) REVERT: A 2955 GLN cc_start: 0.7071 (mt0) cc_final: 0.6572 (pt0) outliers start: 55 outliers final: 27 residues processed: 268 average time/residue: 1.3708 time to fit residues: 423.2100 Evaluate side-chains 252 residues out of total 2437 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 215 time to evaluate : 2.484 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 271 ILE Chi-restraints excluded: chain A residue 296 VAL Chi-restraints excluded: chain A residue 398 VAL Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 583 SER Chi-restraints excluded: chain A residue 598 MET Chi-restraints excluded: chain A residue 697 GLU Chi-restraints excluded: chain A residue 732 GLN Chi-restraints excluded: chain A residue 750 GLU Chi-restraints excluded: chain A residue 812 THR Chi-restraints excluded: chain A residue 813 LEU Chi-restraints excluded: chain A residue 821 THR Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1126 LEU Chi-restraints excluded: chain A residue 1278 VAL Chi-restraints excluded: chain A residue 1309 THR Chi-restraints excluded: chain A residue 1412 MET Chi-restraints excluded: chain A residue 1498 MET Chi-restraints excluded: chain A residue 1981 ILE Chi-restraints excluded: chain A residue 2020 GLN Chi-restraints excluded: chain A residue 2089 ARG Chi-restraints excluded: chain A residue 2093 LEU Chi-restraints excluded: chain A residue 2169 ASP Chi-restraints excluded: chain A residue 2181 VAL Chi-restraints excluded: chain A residue 2188 SER Chi-restraints excluded: chain A residue 2406 THR Chi-restraints excluded: chain A residue 2573 MET Chi-restraints excluded: chain A residue 2585 MET Chi-restraints excluded: chain A residue 2634 ASN Chi-restraints excluded: chain A residue 2704 THR Chi-restraints excluded: chain A residue 2785 GLN Chi-restraints excluded: chain A residue 2788 GLU Chi-restraints excluded: chain A residue 2799 LEU Chi-restraints excluded: chain A residue 2819 SER Chi-restraints excluded: chain A residue 2933 LEU Chi-restraints excluded: chain A residue 2947 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 274 random chunks: chunk 163 optimal weight: 0.9980 chunk 105 optimal weight: 0.8980 chunk 157 optimal weight: 0.7980 chunk 79 optimal weight: 0.6980 chunk 51 optimal weight: 0.9990 chunk 167 optimal weight: 2.9990 chunk 179 optimal weight: 0.6980 chunk 130 optimal weight: 0.6980 chunk 24 optimal weight: 2.9990 chunk 207 optimal weight: 4.9990 chunk 240 optimal weight: 0.8980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 377 ASN A1745 HIS A2013 HIS ** A2128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2217 GLN A2541 ASN ** A2578 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6946 moved from start: 0.2010 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 22649 Z= 0.193 Angle : 0.542 11.493 30724 Z= 0.269 Chirality : 0.040 0.206 3458 Planarity : 0.004 0.048 3930 Dihedral : 6.827 177.663 3053 Min Nonbonded Distance : 1.927 Molprobity Statistics. All-atom Clashscore : 6.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.11 % Favored : 96.89 % Rotamer: Outliers : 2.09 % Allowed : 14.73 % Favored : 83.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.22 (0.16), residues: 2733 helix: 1.71 (0.13), residues: 1498 sheet: -0.34 (0.32), residues: 220 loop : -0.21 (0.20), residues: 1015 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP A 779 HIS 0.004 0.001 HIS A1008 PHE 0.015 0.001 PHE A2291 TYR 0.020 0.001 TYR A1293 ARG 0.007 0.000 ARG A2637 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 277 residues out of total 2437 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 226 time to evaluate : 2.509 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 183 LEU cc_start: 0.8171 (mm) cc_final: 0.7077 (pp) REVERT: A 235 VAL cc_start: 0.7505 (OUTLIER) cc_final: 0.7245 (t) REVERT: A 605 ARG cc_start: 0.7279 (mtp-110) cc_final: 0.6822 (mtm110) REVERT: A 725 GLU cc_start: 0.6712 (pp20) cc_final: 0.6108 (mm-30) REVERT: A 732 GLN cc_start: 0.7394 (OUTLIER) cc_final: 0.7148 (mm-40) REVERT: A 750 GLU cc_start: 0.7162 (OUTLIER) cc_final: 0.6435 (mp0) REVERT: A 851 ASP cc_start: 0.6212 (m-30) cc_final: 0.5938 (m-30) REVERT: A 894 LYS cc_start: 0.7290 (ttpp) cc_final: 0.6829 (ptmt) REVERT: A 989 GLU cc_start: 0.7629 (mt-10) cc_final: 0.7268 (mm-30) REVERT: A 1240 THR cc_start: 0.7686 (p) cc_final: 0.7423 (p) REVERT: A 1343 GLU cc_start: 0.7049 (mt-10) cc_final: 0.6284 (mm-30) REVERT: A 1356 ARG cc_start: 0.6749 (ttp80) cc_final: 0.5943 (tpm170) REVERT: A 1393 GLU cc_start: 0.7233 (mt-10) cc_final: 0.6996 (mt-10) REVERT: A 1412 MET cc_start: 0.7103 (OUTLIER) cc_final: 0.6686 (mmp) REVERT: A 1540 ASP cc_start: 0.7497 (m-30) cc_final: 0.6992 (t70) REVERT: A 1588 MET cc_start: 0.5824 (mmp) cc_final: 0.5602 (tmm) REVERT: A 1611 PHE cc_start: 0.7504 (m-80) cc_final: 0.7061 (t80) REVERT: A 1664 ASN cc_start: 0.7859 (p0) cc_final: 0.7437 (p0) REVERT: A 2016 GLN cc_start: 0.6399 (mt0) cc_final: 0.6089 (mt0) REVERT: A 2222 GLN cc_start: 0.5554 (mt0) cc_final: 0.4836 (mm-40) REVERT: A 2371 LYS cc_start: 0.7821 (ptmm) cc_final: 0.6782 (mmtm) REVERT: A 2573 MET cc_start: 0.8979 (OUTLIER) cc_final: 0.8481 (ttp) REVERT: A 2618 ARG cc_start: 0.6843 (mtp-110) cc_final: 0.6630 (mtp-110) REVERT: A 2634 ASN cc_start: 0.7045 (OUTLIER) cc_final: 0.6785 (t0) REVERT: A 2691 ARG cc_start: 0.6521 (mtp85) cc_final: 0.5947 (mtp-110) REVERT: A 2698 ASP cc_start: 0.5707 (t0) cc_final: 0.5444 (t0) REVERT: A 2702 ASP cc_start: 0.5523 (m-30) cc_final: 0.5249 (m-30) REVERT: A 2785 GLN cc_start: 0.6368 (OUTLIER) cc_final: 0.6142 (tt0) REVERT: A 2788 GLU cc_start: 0.7445 (OUTLIER) cc_final: 0.7098 (mt-10) REVERT: A 2892 GLU cc_start: 0.6113 (tt0) cc_final: 0.5851 (pt0) REVERT: A 2914 GLN cc_start: 0.7058 (mm-40) cc_final: 0.6667 (mm-40) REVERT: A 2955 GLN cc_start: 0.7062 (mt0) cc_final: 0.6564 (pt0) outliers start: 51 outliers final: 25 residues processed: 261 average time/residue: 1.4482 time to fit residues: 439.2032 Evaluate side-chains 248 residues out of total 2437 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 215 time to evaluate : 2.603 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 271 ILE Chi-restraints excluded: chain A residue 296 VAL Chi-restraints excluded: chain A residue 398 VAL Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 583 SER Chi-restraints excluded: chain A residue 598 MET Chi-restraints excluded: chain A residue 697 GLU Chi-restraints excluded: chain A residue 732 GLN Chi-restraints excluded: chain A residue 750 GLU Chi-restraints excluded: chain A residue 812 THR Chi-restraints excluded: chain A residue 813 LEU Chi-restraints excluded: chain A residue 821 THR Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1278 VAL Chi-restraints excluded: chain A residue 1309 THR Chi-restraints excluded: chain A residue 1412 MET Chi-restraints excluded: chain A residue 1981 ILE Chi-restraints excluded: chain A residue 2000 GLN Chi-restraints excluded: chain A residue 2020 GLN Chi-restraints excluded: chain A residue 2169 ASP Chi-restraints excluded: chain A residue 2181 VAL Chi-restraints excluded: chain A residue 2188 SER Chi-restraints excluded: chain A residue 2406 THR Chi-restraints excluded: chain A residue 2573 MET Chi-restraints excluded: chain A residue 2585 MET Chi-restraints excluded: chain A residue 2634 ASN Chi-restraints excluded: chain A residue 2704 THR Chi-restraints excluded: chain A residue 2785 GLN Chi-restraints excluded: chain A residue 2788 GLU Chi-restraints excluded: chain A residue 2819 SER Chi-restraints excluded: chain A residue 2933 LEU Chi-restraints excluded: chain A residue 2947 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 274 random chunks: chunk 253 optimal weight: 2.9990 chunk 230 optimal weight: 2.9990 chunk 246 optimal weight: 3.9990 chunk 252 optimal weight: 0.9990 chunk 148 optimal weight: 0.8980 chunk 107 optimal weight: 0.5980 chunk 193 optimal weight: 0.5980 chunk 75 optimal weight: 0.1980 chunk 222 optimal weight: 1.9990 chunk 232 optimal weight: 0.8980 chunk 245 optimal weight: 0.9980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 377 ASN A1745 HIS ** A2128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2217 GLN A2541 ASN ** A2578 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6935 moved from start: 0.2074 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 22649 Z= 0.178 Angle : 0.537 11.904 30724 Z= 0.266 Chirality : 0.039 0.148 3458 Planarity : 0.004 0.049 3930 Dihedral : 6.776 178.643 3053 Min Nonbonded Distance : 1.939 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.11 % Favored : 96.89 % Rotamer: Outliers : 1.76 % Allowed : 15.35 % Favored : 82.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.27 (0.16), residues: 2733 helix: 1.78 (0.13), residues: 1497 sheet: -0.34 (0.32), residues: 224 loop : -0.23 (0.20), residues: 1012 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP A 286 HIS 0.003 0.001 HIS A 763 PHE 0.014 0.001 PHE A2291 TYR 0.019 0.001 TYR A1293 ARG 0.005 0.000 ARG A2637 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 275 residues out of total 2437 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 232 time to evaluate : 2.459 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 183 LEU cc_start: 0.8166 (mm) cc_final: 0.7077 (pp) REVERT: A 235 VAL cc_start: 0.7488 (OUTLIER) cc_final: 0.7227 (t) REVERT: A 605 ARG cc_start: 0.7254 (mtp-110) cc_final: 0.6813 (mtm110) REVERT: A 725 GLU cc_start: 0.6698 (pp20) cc_final: 0.6075 (mm-30) REVERT: A 732 GLN cc_start: 0.7456 (OUTLIER) cc_final: 0.7179 (mm-40) REVERT: A 750 GLU cc_start: 0.7243 (OUTLIER) cc_final: 0.6485 (mp0) REVERT: A 851 ASP cc_start: 0.6143 (m-30) cc_final: 0.5864 (m-30) REVERT: A 894 LYS cc_start: 0.7265 (ttpp) cc_final: 0.6814 (ptmt) REVERT: A 989 GLU cc_start: 0.7624 (mt-10) cc_final: 0.7268 (mm-30) REVERT: A 1240 THR cc_start: 0.7684 (p) cc_final: 0.7426 (p) REVERT: A 1343 GLU cc_start: 0.7031 (mt-10) cc_final: 0.6296 (mm-30) REVERT: A 1356 ARG cc_start: 0.6751 (ttp80) cc_final: 0.6488 (ttm110) REVERT: A 1393 GLU cc_start: 0.7215 (mt-10) cc_final: 0.6985 (mt-10) REVERT: A 1412 MET cc_start: 0.7102 (OUTLIER) cc_final: 0.6678 (mmp) REVERT: A 1540 ASP cc_start: 0.7492 (m-30) cc_final: 0.7006 (t70) REVERT: A 1588 MET cc_start: 0.5825 (mmp) cc_final: 0.5595 (tmm) REVERT: A 1611 PHE cc_start: 0.7502 (m-80) cc_final: 0.7014 (t80) REVERT: A 1664 ASN cc_start: 0.7880 (p0) cc_final: 0.7437 (p0) REVERT: A 1665 TYR cc_start: 0.6730 (t80) cc_final: 0.6456 (t80) REVERT: A 1978 MET cc_start: 0.7275 (tpp) cc_final: 0.7027 (tpt) REVERT: A 2016 GLN cc_start: 0.6402 (mt0) cc_final: 0.6090 (mt0) REVERT: A 2209 LEU cc_start: 0.5048 (tp) cc_final: 0.4845 (tp) REVERT: A 2222 GLN cc_start: 0.5604 (mt0) cc_final: 0.4866 (mm-40) REVERT: A 2371 LYS cc_start: 0.7839 (ptmm) cc_final: 0.6810 (mmtm) REVERT: A 2504 ASP cc_start: 0.7692 (m-30) cc_final: 0.6277 (t0) REVERT: A 2573 MET cc_start: 0.8960 (OUTLIER) cc_final: 0.8410 (ttp) REVERT: A 2691 ARG cc_start: 0.6379 (mtp85) cc_final: 0.5814 (mtp-110) REVERT: A 2698 ASP cc_start: 0.5562 (t0) cc_final: 0.5321 (t0) REVERT: A 2702 ASP cc_start: 0.5451 (m-30) cc_final: 0.5192 (m-30) REVERT: A 2785 GLN cc_start: 0.6355 (OUTLIER) cc_final: 0.6132 (tt0) REVERT: A 2788 GLU cc_start: 0.7430 (OUTLIER) cc_final: 0.7079 (mt-10) REVERT: A 2892 GLU cc_start: 0.6103 (tt0) cc_final: 0.5843 (pt0) REVERT: A 2914 GLN cc_start: 0.7020 (mm-40) cc_final: 0.6660 (mm-40) REVERT: A 2955 GLN cc_start: 0.7052 (mt0) cc_final: 0.6557 (pt0) outliers start: 43 outliers final: 25 residues processed: 264 average time/residue: 1.2846 time to fit residues: 392.0973 Evaluate side-chains 254 residues out of total 2437 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 222 time to evaluate : 2.611 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 213 GLU Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 398 VAL Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 583 SER Chi-restraints excluded: chain A residue 598 MET Chi-restraints excluded: chain A residue 697 GLU Chi-restraints excluded: chain A residue 732 GLN Chi-restraints excluded: chain A residue 750 GLU Chi-restraints excluded: chain A residue 812 THR Chi-restraints excluded: chain A residue 813 LEU Chi-restraints excluded: chain A residue 821 THR Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1126 LEU Chi-restraints excluded: chain A residue 1278 VAL Chi-restraints excluded: chain A residue 1309 THR Chi-restraints excluded: chain A residue 1412 MET Chi-restraints excluded: chain A residue 1981 ILE Chi-restraints excluded: chain A residue 2000 GLN Chi-restraints excluded: chain A residue 2020 GLN Chi-restraints excluded: chain A residue 2181 VAL Chi-restraints excluded: chain A residue 2188 SER Chi-restraints excluded: chain A residue 2406 THR Chi-restraints excluded: chain A residue 2573 MET Chi-restraints excluded: chain A residue 2585 MET Chi-restraints excluded: chain A residue 2704 THR Chi-restraints excluded: chain A residue 2785 GLN Chi-restraints excluded: chain A residue 2788 GLU Chi-restraints excluded: chain A residue 2799 LEU Chi-restraints excluded: chain A residue 2819 SER Chi-restraints excluded: chain A residue 2933 LEU Chi-restraints excluded: chain A residue 2947 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 274 random chunks: chunk 161 optimal weight: 3.9990 chunk 260 optimal weight: 0.9990 chunk 158 optimal weight: 0.6980 chunk 123 optimal weight: 0.8980 chunk 180 optimal weight: 3.9990 chunk 272 optimal weight: 1.9990 chunk 251 optimal weight: 0.3980 chunk 217 optimal weight: 0.5980 chunk 22 optimal weight: 0.0170 chunk 167 optimal weight: 0.0970 chunk 133 optimal weight: 4.9990 overall best weight: 0.3616 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 377 ASN A1745 HIS ** A2128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2217 GLN A2541 ASN ** A2578 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2825 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6918 moved from start: 0.2140 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.052 22649 Z= 0.155 Angle : 0.532 12.439 30724 Z= 0.262 Chirality : 0.039 0.149 3458 Planarity : 0.004 0.050 3930 Dihedral : 6.720 179.329 3053 Min Nonbonded Distance : 1.972 Molprobity Statistics. All-atom Clashscore : 6.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.18 % Favored : 96.82 % Rotamer: Outliers : 1.23 % Allowed : 15.80 % Favored : 82.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.36 (0.16), residues: 2733 helix: 1.85 (0.13), residues: 1498 sheet: -0.29 (0.32), residues: 223 loop : -0.19 (0.21), residues: 1012 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP A 286 HIS 0.002 0.000 HIS A1402 PHE 0.013 0.001 PHE A2291 TYR 0.024 0.001 TYR A1293 ARG 0.009 0.000 ARG A2637 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5466 Ramachandran restraints generated. 2733 Oldfield, 0 Emsley, 2733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 271 residues out of total 2437 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 241 time to evaluate : 2.583 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 183 LEU cc_start: 0.8155 (mm) cc_final: 0.7073 (pp) REVERT: A 235 VAL cc_start: 0.7457 (OUTLIER) cc_final: 0.7197 (t) REVERT: A 525 GLU cc_start: 0.6884 (mm-30) cc_final: 0.6215 (mm-30) REVERT: A 605 ARG cc_start: 0.7331 (mtp-110) cc_final: 0.6902 (mtm110) REVERT: A 658 ARG cc_start: 0.5765 (ttp-110) cc_final: 0.5564 (ttp-110) REVERT: A 725 GLU cc_start: 0.6512 (pp20) cc_final: 0.5854 (mm-30) REVERT: A 732 GLN cc_start: 0.7396 (OUTLIER) cc_final: 0.7160 (mm-40) REVERT: A 750 GLU cc_start: 0.7225 (OUTLIER) cc_final: 0.6434 (mp0) REVERT: A 851 ASP cc_start: 0.6161 (m-30) cc_final: 0.5859 (m-30) REVERT: A 894 LYS cc_start: 0.7218 (ttpp) cc_final: 0.6791 (ptmt) REVERT: A 957 MET cc_start: 0.7320 (tpt) cc_final: 0.6946 (tpp) REVERT: A 989 GLU cc_start: 0.7651 (mt-10) cc_final: 0.7267 (mm-30) REVERT: A 1240 THR cc_start: 0.7637 (p) cc_final: 0.7379 (p) REVERT: A 1343 GLU cc_start: 0.6991 (mt-10) cc_final: 0.6286 (mm-30) REVERT: A 1356 ARG cc_start: 0.6735 (ttp80) cc_final: 0.6449 (ttm110) REVERT: A 1393 GLU cc_start: 0.7212 (mt-10) cc_final: 0.6977 (mt-10) REVERT: A 1412 MET cc_start: 0.7043 (OUTLIER) cc_final: 0.6650 (mmp) REVERT: A 1540 ASP cc_start: 0.7438 (m-30) cc_final: 0.6939 (t70) REVERT: A 1588 MET cc_start: 0.5895 (mmp) cc_final: 0.5658 (tmm) REVERT: A 1611 PHE cc_start: 0.7492 (m-80) cc_final: 0.6999 (t80) REVERT: A 1664 ASN cc_start: 0.7844 (p0) cc_final: 0.7407 (p0) REVERT: A 1665 TYR cc_start: 0.6715 (t80) cc_final: 0.6439 (t80) REVERT: A 2016 GLN cc_start: 0.6383 (mt0) cc_final: 0.6070 (mt0) REVERT: A 2222 GLN cc_start: 0.5605 (mt0) cc_final: 0.4865 (mm-40) REVERT: A 2351 ARG cc_start: 0.6736 (tpp-160) cc_final: 0.6285 (mmt-90) REVERT: A 2371 LYS cc_start: 0.7773 (ptmm) cc_final: 0.6806 (mmtm) REVERT: A 2504 ASP cc_start: 0.7670 (m-30) cc_final: 0.6328 (t0) REVERT: A 2637 ARG cc_start: 0.6280 (ttm110) cc_final: 0.5989 (ttm110) REVERT: A 2691 ARG cc_start: 0.6368 (mtp85) cc_final: 0.5811 (mtp-110) REVERT: A 2698 ASP cc_start: 0.5533 (t0) cc_final: 0.4812 (t70) REVERT: A 2702 ASP cc_start: 0.5376 (m-30) cc_final: 0.5005 (m-30) REVERT: A 2785 GLN cc_start: 0.6326 (OUTLIER) cc_final: 0.6103 (tt0) REVERT: A 2788 GLU cc_start: 0.7406 (OUTLIER) cc_final: 0.7051 (mt-10) REVERT: A 2892 GLU cc_start: 0.6088 (tt0) cc_final: 0.5839 (pt0) REVERT: A 2914 GLN cc_start: 0.7008 (mm-40) cc_final: 0.6661 (mm-40) REVERT: A 2955 GLN cc_start: 0.7044 (mt0) cc_final: 0.6557 (pt0) outliers start: 30 outliers final: 21 residues processed: 265 average time/residue: 1.3309 time to fit residues: 410.3537 Evaluate side-chains 252 residues out of total 2437 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 225 time to evaluate : 2.523 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 398 VAL Chi-restraints excluded: chain A residue 583 SER Chi-restraints excluded: chain A residue 598 MET Chi-restraints excluded: chain A residue 697 GLU Chi-restraints excluded: chain A residue 732 GLN Chi-restraints excluded: chain A residue 750 GLU Chi-restraints excluded: chain A residue 812 THR Chi-restraints excluded: chain A residue 813 LEU Chi-restraints excluded: chain A residue 821 THR Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1126 LEU Chi-restraints excluded: chain A residue 1278 VAL Chi-restraints excluded: chain A residue 1412 MET Chi-restraints excluded: chain A residue 1981 ILE Chi-restraints excluded: chain A residue 2000 GLN Chi-restraints excluded: chain A residue 2020 GLN Chi-restraints excluded: chain A residue 2181 VAL Chi-restraints excluded: chain A residue 2188 SER Chi-restraints excluded: chain A residue 2406 THR Chi-restraints excluded: chain A residue 2585 MET Chi-restraints excluded: chain A residue 2785 GLN Chi-restraints excluded: chain A residue 2788 GLU Chi-restraints excluded: chain A residue 2799 LEU Chi-restraints excluded: chain A residue 2819 SER Chi-restraints excluded: chain A residue 2933 LEU Chi-restraints excluded: chain A residue 2947 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 274 random chunks: chunk 172 optimal weight: 2.9990 chunk 231 optimal weight: 0.5980 chunk 66 optimal weight: 2.9990 chunk 200 optimal weight: 2.9990 chunk 32 optimal weight: 0.4980 chunk 60 optimal weight: 2.9990 chunk 217 optimal weight: 1.9990 chunk 91 optimal weight: 0.9990 chunk 223 optimal weight: 1.9990 chunk 27 optimal weight: 0.7980 chunk 40 optimal weight: 6.9990 overall best weight: 0.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 377 ASN A1745 HIS A2013 HIS ** A2128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2178 ASN A2217 GLN A2541 ASN ** A2578 HIS ** 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 = 0.4176 r_free = 0.4176 target = 0.173222 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3887 r_free = 0.3887 target = 0.147833 restraints weight = 27493.873| |-----------------------------------------------------------------------------| r_work (start): 0.3891 rms_B_bonded: 1.89 r_work: 0.3757 rms_B_bonded: 2.37 restraints_weight: 0.5000 r_work: 0.3631 rms_B_bonded: 3.99 restraints_weight: 0.2500 r_work (final): 0.3631 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7478 moved from start: 0.2105 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 22649 Z= 0.217 Angle : 0.562 12.667 30724 Z= 0.277 Chirality : 0.040 0.150 3458 Planarity : 0.004 0.049 3930 Dihedral : 6.787 178.679 3053 Min Nonbonded Distance : 1.898 Molprobity Statistics. All-atom Clashscore : 6.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.48 % Favored : 96.52 % Rotamer: Outliers : 1.52 % Allowed : 15.76 % Favored : 82.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.23 (0.16), residues: 2733 helix: 1.75 (0.13), residues: 1497 sheet: -0.33 (0.32), residues: 224 loop : -0.25 (0.20), residues: 1012 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 779 HIS 0.004 0.001 HIS A 763 PHE 0.016 0.001 PHE A 272 TYR 0.029 0.001 TYR A1293 ARG 0.011 0.000 ARG A2637 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7656.86 seconds wall clock time: 134 minutes 49.27 seconds (8089.27 seconds total)