Starting phenix.real_space_refine on Tue Sep 24 15:54:58 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6mu2_9244/09_2024/6mu2_9244.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6mu2_9244/09_2024/6mu2_9244.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6mu2_9244/09_2024/6mu2_9244.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6mu2_9244/09_2024/6mu2_9244.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6mu2_9244/09_2024/6mu2_9244.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6mu2_9244/09_2024/6mu2_9244.cif" } resolution = 3.9 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= 0.082 sd= 0.673 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 180 5.16 5 C 30336 2.51 5 N 10248 2.21 5 O 10640 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 144 residue(s): 0.12s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 51404 Number of models: 1 Model: "" Number of chains: 1 Chain: "A" Number of atoms: 12851 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2170, 12851 Classifications: {'peptide': 2170} Incomplete info: {'backbone_only': 1098} Link IDs: {'PTRANS': 60, 'TRANS': 2109} Chain breaks: 18 Unresolved chain link angles: 26 Unresolved non-hydrogen bonds: 4828 Unresolved non-hydrogen angles: 6939 Unresolved non-hydrogen dihedrals: 3032 Unresolved non-hydrogen chiralities: 1448 Planarities with less than four sites: {'GLN:plan1': 65, 'ASP:plan': 64, 'TYR:plan': 34, 'ASN:plan1': 66, 'TRP:plan': 3, 'HIS:plan': 34, 'PHE:plan': 49, 'GLU:plan': 94, 'ARG:plan': 65} Unresolved non-hydrogen planarities: 2330 Restraints were copied for chains: C, B, D Time building chain proxies: 32.98, per 1000 atoms: 0.64 Number of scatterers: 51404 At special positions: 0 Unit cell: (230.58, 230.58, 194.04, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 180 16.00 O 10640 8.00 N 10248 7.00 C 30336 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: 12.60 Conformation dependent library (CDL) restraints added in 6.5 seconds 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7776 Finding SS restraints... Secondary structure from input PDB file: 384 helices and 24 sheets defined 62.6% alpha, 2.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.14 Creating SS restraints... Processing helix chain 'B' and resid 66 through 77 Processing helix chain 'B' and resid 88 through 108 removed outlier: 3.690A pdb=" N HIS B 94 " --> pdb=" O ASN B 90 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA B 95 " --> pdb=" O LYS B 91 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N LEU B 98 " --> pdb=" O HIS B 94 " (cutoff:3.500A) removed outlier: 5.212A pdb=" N GLU B 99 " --> pdb=" O ALA B 95 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N ASN B 103 " --> pdb=" O GLU B 99 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLU B 104 " --> pdb=" O LYS B 100 " (cutoff:3.500A) Processing helix chain 'B' and resid 436 through 461 removed outlier: 3.928A pdb=" N PHE B 445 " --> pdb=" O ARG B 441 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N SER B 455 " --> pdb=" O LYS B 451 " (cutoff:3.500A) removed outlier: 5.021A pdb=" N GLY B 458 " --> pdb=" O GLY B 454 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N LYS B 459 " --> pdb=" O SER B 455 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N GLU B 461 " --> pdb=" O ALA B 457 " (cutoff:3.500A) Processing helix chain 'B' and resid 466 through 482 removed outlier: 3.761A pdb=" N ARG B 470 " --> pdb=" O THR B 466 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LYS B 475 " --> pdb=" O ARG B 471 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N TYR B 482 " --> pdb=" O GLU B 478 " (cutoff:3.500A) Processing helix chain 'B' and resid 497 through 501 removed outlier: 4.039A pdb=" N SER B 500 " --> pdb=" O VAL B 497 " (cutoff:3.500A) Processing helix chain 'B' and resid 503 through 513 removed outlier: 3.713A pdb=" N GLN B 507 " --> pdb=" O ASN B 503 " (cutoff:3.500A) Processing helix chain 'B' and resid 514 through 532 Proline residue: B 526 - end of helix Processing helix chain 'B' and resid 537 through 541 removed outlier: 3.603A pdb=" N LEU B 541 " --> pdb=" O ARG B 537 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 537 through 541' Processing helix chain 'B' and resid 547 through 563 removed outlier: 4.169A pdb=" N HIS B 551 " --> pdb=" O ALA B 547 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ILE B 552 " --> pdb=" O PRO B 548 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG B 558 " --> pdb=" O ARG B 554 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N VAL B 559 " --> pdb=" O LEU B 555 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N SER B 563 " --> pdb=" O VAL B 559 " (cutoff:3.500A) Processing helix chain 'B' and resid 567 through 572 removed outlier: 3.907A pdb=" N GLN B 571 " --> pdb=" O TYR B 567 " (cutoff:3.500A) Processing helix chain 'B' and resid 573 through 576 Processing helix chain 'B' and resid 590 through 599 removed outlier: 3.843A pdb=" N THR B 594 " --> pdb=" O LEU B 590 " (cutoff:3.500A) Processing helix chain 'B' and resid 604 through 610 Processing helix chain 'B' and resid 611 through 613 No H-bonds generated for 'chain 'B' and resid 611 through 613' Processing helix chain 'B' and resid 614 through 625 Processing helix chain 'B' and resid 630 through 644 Processing helix chain 'B' and resid 645 through 656 removed outlier: 3.824A pdb=" N GLN B 649 " --> pdb=" O ILE B 645 " (cutoff:3.500A) Processing helix chain 'B' and resid 708 through 720 Processing helix chain 'B' and resid 723 through 743 removed outlier: 3.659A pdb=" N LEU B 737 " --> pdb=" O TYR B 733 " (cutoff:3.500A) Processing helix chain 'B' and resid 747 through 753 Processing helix chain 'B' and resid 753 through 770 removed outlier: 3.695A pdb=" N GLY B 757 " --> pdb=" O ASN B 753 " (cutoff:3.500A) Processing helix chain 'B' and resid 772 through 791 removed outlier: 3.609A pdb=" N LEU B 777 " --> pdb=" O LEU B 773 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N ARG B 778 " --> pdb=" O PRO B 774 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA B 779 " --> pdb=" O TYR B 775 " (cutoff:3.500A) Processing helix chain 'B' and resid 825 through 851 removed outlier: 3.919A pdb=" N GLU B 838 " --> pdb=" O ALA B 834 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG B 845 " --> pdb=" O GLU B 841 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ASP B 846 " --> pdb=" O GLU B 842 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N VAL B 848 " --> pdb=" O LEU B 844 " (cutoff:3.500A) Processing helix chain 'B' and resid 856 through 864 Processing helix chain 'B' and resid 868 through 876 removed outlier: 3.617A pdb=" N ASN B 872 " --> pdb=" O ASN B 868 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N LEU B 873 " --> pdb=" O LEU B 869 " (cutoff:3.500A) Processing helix chain 'B' and resid 880 through 895 Processing helix chain 'B' and resid 961 through 996 removed outlier: 3.568A pdb=" N GLU B 976 " --> pdb=" O LEU B 972 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE B 977 " --> pdb=" O LYS B 973 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N LEU B 978 " --> pdb=" O ILE B 974 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N GLN B 979 " --> pdb=" O ILE B 975 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N PHE B 980 " --> pdb=" O GLU B 976 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N ILE B 981 " --> pdb=" O ILE B 977 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N LEU B 982 " --> pdb=" O LEU B 978 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ASN B 983 " --> pdb=" O GLN B 979 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N ILE B 996 " --> pdb=" O CYS B 992 " (cutoff:3.500A) Processing helix chain 'B' and resid 1026 through 1042 Processing helix chain 'B' and resid 1059 through 1072 Processing helix chain 'B' and resid 1076 through 1089 Processing helix chain 'B' and resid 1091 through 1100 removed outlier: 3.828A pdb=" N GLN B1099 " --> pdb=" O GLN B1095 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N VAL B1100 " --> pdb=" O ALA B1096 " (cutoff:3.500A) Processing helix chain 'B' and resid 1109 through 1130 Processing helix chain 'B' and resid 1171 through 1189 Processing helix chain 'B' and resid 1190 through 1199 Processing helix chain 'B' and resid 1200 through 1209 Processing helix chain 'B' and resid 1228 through 1247 removed outlier: 3.544A pdb=" N GLY B1247 " --> pdb=" O ASN B1243 " (cutoff:3.500A) Processing helix chain 'B' and resid 1249 through 1255 Processing helix chain 'B' and resid 1259 through 1264 removed outlier: 4.108A pdb=" N LEU B1263 " --> pdb=" O ILE B1259 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ASN B1264 " --> pdb=" O ASN B1260 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1259 through 1264' Processing helix chain 'B' and resid 1269 through 1277 removed outlier: 3.985A pdb=" N MET B1273 " --> pdb=" O GLU B1269 " (cutoff:3.500A) Processing helix chain 'B' and resid 1279 through 1286 Processing helix chain 'B' and resid 1291 through 1301 removed outlier: 3.926A pdb=" N CYS B1298 " --> pdb=" O HIS B1294 " (cutoff:3.500A) Processing helix chain 'B' and resid 1305 through 1317 removed outlier: 3.634A pdb=" N ILE B1309 " --> pdb=" O ASN B1305 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N LYS B1310 " --> pdb=" O VAL B1306 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE B1315 " --> pdb=" O PHE B1311 " (cutoff:3.500A) Processing helix chain 'B' and resid 1324 through 1337 removed outlier: 3.537A pdb=" N MET B1329 " --> pdb=" O LYS B1325 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N ALA B1332 " --> pdb=" O ASP B1328 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N GLU B1333 " --> pdb=" O MET B1329 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N SER B1337 " --> pdb=" O GLU B1333 " (cutoff:3.500A) Processing helix chain 'B' and resid 1346 through 1359 Processing helix chain 'B' and resid 1372 through 1387 removed outlier: 3.581A pdb=" N GLU B1387 " --> pdb=" O ALA B1383 " (cutoff:3.500A) Processing helix chain 'B' and resid 1390 through 1414 Proline residue: B1402 - end of helix Processing helix chain 'B' and resid 1417 through 1430 removed outlier: 4.168A pdb=" N ILE B1424 " --> pdb=" O LYS B1420 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N ASN B1425 " --> pdb=" O ILE B1421 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N PHE B1426 " --> pdb=" O ALA B1422 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N LEU B1427 " --> pdb=" O TYR B1423 " (cutoff:3.500A) Processing helix chain 'B' and resid 1440 through 1446 removed outlier: 4.196A pdb=" N SER B1444 " --> pdb=" O GLU B1440 " (cutoff:3.500A) Processing helix chain 'B' and resid 1448 through 1454 removed outlier: 3.807A pdb=" N GLU B1452 " --> pdb=" O TRP B1448 " (cutoff:3.500A) Processing helix chain 'B' and resid 1474 through 1485 Processing helix chain 'B' and resid 1504 through 1514 removed outlier: 3.957A pdb=" N VAL B1508 " --> pdb=" O THR B1504 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N PHE B1509 " --> pdb=" O ARG B1505 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL B1510 " --> pdb=" O GLN B1506 " (cutoff:3.500A) Processing helix chain 'B' and resid 1524 through 1538 Processing helix chain 'B' and resid 1599 through 1632 Proline residue: B1617 - end of helix Processing helix chain 'B' and resid 1639 through 1645 Processing helix chain 'B' and resid 1651 through 1666 Processing helix chain 'B' and resid 1669 through 1684 removed outlier: 4.066A pdb=" N LYS B1674 " --> pdb=" O LYS B1670 " (cutoff:3.500A) Processing helix chain 'B' and resid 1791 through 1803 Processing helix chain 'B' and resid 1805 through 1812 Processing helix chain 'B' and resid 1817 through 1832 removed outlier: 3.794A pdb=" N ILE B1825 " --> pdb=" O PHE B1821 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N LEU B1826 " --> pdb=" O HIS B1822 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ALA B1830 " --> pdb=" O LEU B1826 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N LEU B1831 " --> pdb=" O LEU B1827 " (cutoff:3.500A) Processing helix chain 'B' and resid 1836 through 1848 removed outlier: 3.623A pdb=" N CYS B1845 " --> pdb=" O HIS B1841 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ARG B1846 " --> pdb=" O SER B1842 " (cutoff:3.500A) Processing helix chain 'B' and resid 1852 through 1873 removed outlier: 3.915A pdb=" N VAL B1859 " --> pdb=" O LYS B1855 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG B1863 " --> pdb=" O VAL B1859 " (cutoff:3.500A) Processing helix chain 'B' and resid 1960 through 1979 Proline residue: B1968 - end of helix removed outlier: 3.824A pdb=" N ASN B1979 " --> pdb=" O LEU B1975 " (cutoff:3.500A) Processing helix chain 'B' and resid 1982 through 1988 Processing helix chain 'B' and resid 1999 through 2011 removed outlier: 4.012A pdb=" N LEU B2007 " --> pdb=" O THR B2003 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N CYS B2011 " --> pdb=" O LEU B2007 " (cutoff:3.500A) Processing helix chain 'B' and resid 2019 through 2025 removed outlier: 3.645A pdb=" N LEU B2023 " --> pdb=" O GLY B2019 " (cutoff:3.500A) Processing helix chain 'B' and resid 2029 through 2045 removed outlier: 3.561A pdb=" N GLN B2035 " --> pdb=" O ALA B2031 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N LEU B2040 " --> pdb=" O THR B2036 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N THR B2041 " --> pdb=" O LEU B2037 " (cutoff:3.500A) Processing helix chain 'B' and resid 2049 through 2057 removed outlier: 4.103A pdb=" N CYS B2054 " --> pdb=" O GLU B2050 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N ALA B2056 " --> pdb=" O GLN B2052 " (cutoff:3.500A) Processing helix chain 'B' and resid 2062 through 2072 removed outlier: 4.633A pdb=" N LEU B2069 " --> pdb=" O ILE B2065 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N ILE B2070 " --> pdb=" O ILE B2066 " (cutoff:3.500A) Processing helix chain 'B' and resid 2079 through 2098 removed outlier: 3.663A pdb=" N ASP B2083 " --> pdb=" O LYS B2079 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LYS B2094 " --> pdb=" O ASN B2090 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU B2095 " --> pdb=" O ASN B2091 " (cutoff:3.500A) Processing helix chain 'B' and resid 2106 through 2115 removed outlier: 3.624A pdb=" N ILE B2112 " --> pdb=" O ASN B2108 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ASN B2115 " --> pdb=" O ARG B2111 " (cutoff:3.500A) Processing helix chain 'B' and resid 2119 through 2133 Processing helix chain 'B' and resid 2148 through 2163 removed outlier: 3.686A pdb=" N GLY B2153 " --> pdb=" O PRO B2149 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ILE B2158 " --> pdb=" O HIS B2154 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N LEU B2159 " --> pdb=" O ASN B2155 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ALA B2160 " --> pdb=" O ILE B2156 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N HIS B2161 " --> pdb=" O TYR B2157 " (cutoff:3.500A) Processing helix chain 'B' and resid 2170 through 2178 Proline residue: B2176 - end of helix Processing helix chain 'B' and resid 2183 through 2190 Processing helix chain 'B' and resid 2213 through 2219 Processing helix chain 'B' and resid 2221 through 2231 Processing helix chain 'B' and resid 2239 through 2262 removed outlier: 4.134A pdb=" N PHE B2243 " --> pdb=" O LYS B2239 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N TRP B2256 " --> pdb=" O ASN B2252 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLN B2257 " --> pdb=" O GLU B2253 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N LYS B2258 " --> pdb=" O MET B2254 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N LYS B2259 " --> pdb=" O ASN B2255 " (cutoff:3.500A) Processing helix chain 'B' and resid 2263 through 2265 No H-bonds generated for 'chain 'B' and resid 2263 through 2265' Processing helix chain 'B' and resid 2266 through 2294 removed outlier: 4.092A pdb=" N SER B2277 " --> pdb=" O MET B2273 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N SER B2278 " --> pdb=" O SER B2274 " (cutoff:3.500A) Processing helix chain 'B' and resid 2336 through 2347 Processing helix chain 'B' and resid 2349 through 2376 removed outlier: 3.588A pdb=" N THR B2353 " --> pdb=" O GLY B2349 " (cutoff:3.500A) Processing helix chain 'B' and resid 2377 through 2380 Processing helix chain 'B' and resid 2384 through 2406 removed outlier: 4.112A pdb=" N LEU B2388 " --> pdb=" O ARG B2384 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N CYS B2402 " --> pdb=" O TYR B2398 " (cutoff:3.500A) Processing helix chain 'B' and resid 2407 through 2409 No H-bonds generated for 'chain 'B' and resid 2407 through 2409' Processing helix chain 'B' and resid 2410 through 2423 Processing helix chain 'B' and resid 2426 through 2433 removed outlier: 3.634A pdb=" N SER B2433 " --> pdb=" O ASN B2429 " (cutoff:3.500A) Processing helix chain 'B' and resid 2438 through 2462 removed outlier: 4.010A pdb=" N ILE B2442 " --> pdb=" O GLY B2438 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N LEU B2443 " --> pdb=" O ARG B2439 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ALA B2446 " --> pdb=" O ILE B2442 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N TYR B2453 " --> pdb=" O LEU B2449 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N PHE B2455 " --> pdb=" O LEU B2451 " (cutoff:3.500A) Processing helix chain 'B' and resid 2534 through 2544 removed outlier: 3.589A pdb=" N GLY B2542 " --> pdb=" O VAL B2538 " (cutoff:3.500A) Processing helix chain 'B' and resid 2549 through 2553 removed outlier: 3.815A pdb=" N VAL B2552 " --> pdb=" O VAL B2549 " (cutoff:3.500A) Processing helix chain 'B' and resid 2559 through 2609 removed outlier: 4.482A pdb=" N ALA B2564 " --> pdb=" O GLU B2560 " (cutoff:3.500A) removed outlier: 5.149A pdb=" N ALA B2565 " --> pdb=" O PRO B2561 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ILE B2568 " --> pdb=" O ALA B2564 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N TYR B2569 " --> pdb=" O ALA B2565 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N PHE B2586 " --> pdb=" O LEU B2582 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N ILE B2589 " --> pdb=" O ILE B2585 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE B2590 " --> pdb=" O PHE B2586 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU B2596 " --> pdb=" O THR B2592 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N SER B2598 " --> pdb=" O ALA B2594 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LYS B2600 " --> pdb=" O LEU B2596 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLU B2605 " --> pdb=" O GLN B2601 " (cutoff:3.500A) Processing helix chain 'B' and resid 2617 through 2624 removed outlier: 3.845A pdb=" N PHE B2621 " --> pdb=" O GLU B2617 " (cutoff:3.500A) Processing helix chain 'B' and resid 2629 through 2635 removed outlier: 3.563A pdb=" N GLU B2635 " --> pdb=" O HIS B2631 " (cutoff:3.500A) Processing helix chain 'B' and resid 2637 through 2647 removed outlier: 3.728A pdb=" N LEU B2642 " --> pdb=" O MET B2638 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N PHE B2644 " --> pdb=" O HIS B2640 " (cutoff:3.500A) Processing helix chain 'B' and resid 2648 through 2650 No H-bonds generated for 'chain 'B' and resid 2648 through 2650' Processing helix chain 'B' and resid 2660 through 2668 removed outlier: 3.818A pdb=" N ALA B2664 " --> pdb=" O GLU B2660 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ARG B2668 " --> pdb=" O ALA B2664 " (cutoff:3.500A) Processing helix chain 'B' and resid 2687 through 2738 removed outlier: 3.753A pdb=" N GLU B2691 " --> pdb=" O ASP B2687 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU B2698 " --> pdb=" O GLU B2694 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLN B2699 " --> pdb=" O LEU B2695 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N GLU B2700 " --> pdb=" O ARG B2696 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N GLU B2718 " --> pdb=" O GLY B2714 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N LEU B2719 " --> pdb=" O GLN B2715 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N LYS B2720 " --> pdb=" O LEU B2716 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N ASP B2721 " --> pdb=" O SER B2717 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N MET B2723 " --> pdb=" O LEU B2719 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLN B2729 " --> pdb=" O GLU B2725 " (cutoff:3.500A) Processing helix chain 'A' and resid 66 through 77 Processing helix chain 'A' and resid 88 through 108 removed outlier: 3.690A pdb=" N HIS A 94 " --> pdb=" O ASN A 90 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ALA A 95 " --> pdb=" O LYS A 91 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N LEU A 98 " --> pdb=" O HIS A 94 " (cutoff:3.500A) removed outlier: 5.212A pdb=" N GLU A 99 " --> pdb=" O ALA A 95 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N ASN A 103 " --> pdb=" O GLU A 99 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU A 104 " --> pdb=" O LYS A 100 " (cutoff:3.500A) Processing helix chain 'A' and resid 436 through 461 removed outlier: 3.929A pdb=" N PHE A 445 " --> pdb=" O ARG A 441 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N SER A 455 " --> pdb=" O LYS A 451 " (cutoff:3.500A) removed outlier: 5.021A pdb=" N GLY A 458 " --> pdb=" O GLY A 454 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N LYS A 459 " --> pdb=" O SER A 455 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N GLU A 461 " --> pdb=" O ALA A 457 " (cutoff:3.500A) Processing helix chain 'A' and resid 466 through 482 removed outlier: 3.761A pdb=" N ARG A 470 " --> pdb=" O THR A 466 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LYS A 475 " --> pdb=" O ARG A 471 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N TYR A 482 " --> pdb=" O GLU A 478 " (cutoff:3.500A) Processing helix chain 'A' and resid 497 through 501 removed outlier: 4.039A pdb=" N SER A 500 " --> pdb=" O VAL A 497 " (cutoff:3.500A) Processing helix chain 'A' and resid 503 through 513 removed outlier: 3.713A pdb=" N GLN A 507 " --> pdb=" O ASN A 503 " (cutoff:3.500A) Processing helix chain 'A' and resid 514 through 532 Proline residue: A 526 - end of helix Processing helix chain 'A' and resid 537 through 541 removed outlier: 3.603A pdb=" N LEU A 541 " --> pdb=" O ARG A 537 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 537 through 541' Processing helix chain 'A' and resid 547 through 563 removed outlier: 4.169A pdb=" N HIS A 551 " --> pdb=" O ALA A 547 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ILE A 552 " --> pdb=" O PRO A 548 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG A 558 " --> pdb=" O ARG A 554 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N VAL A 559 " --> pdb=" O LEU A 555 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N SER A 563 " --> pdb=" O VAL A 559 " (cutoff:3.500A) Processing helix chain 'A' and resid 567 through 572 removed outlier: 3.908A pdb=" N GLN A 571 " --> pdb=" O TYR A 567 " (cutoff:3.500A) Processing helix chain 'A' and resid 573 through 576 Processing helix chain 'A' and resid 590 through 599 removed outlier: 3.843A pdb=" N THR A 594 " --> pdb=" O LEU A 590 " (cutoff:3.500A) Processing helix chain 'A' and resid 604 through 610 Processing helix chain 'A' and resid 611 through 613 No H-bonds generated for 'chain 'A' and resid 611 through 613' Processing helix chain 'A' and resid 614 through 625 Processing helix chain 'A' and resid 630 through 644 Processing helix chain 'A' and resid 645 through 656 removed outlier: 3.825A pdb=" N GLN A 649 " --> pdb=" O ILE A 645 " (cutoff:3.500A) Processing helix chain 'A' and resid 708 through 720 Processing helix chain 'A' and resid 723 through 743 removed outlier: 3.659A pdb=" N LEU A 737 " --> pdb=" O TYR A 733 " (cutoff:3.500A) Processing helix chain 'A' and resid 747 through 753 Processing helix chain 'A' and resid 753 through 770 removed outlier: 3.695A pdb=" N GLY A 757 " --> pdb=" O ASN A 753 " (cutoff:3.500A) Processing helix chain 'A' and resid 772 through 791 removed outlier: 3.609A pdb=" N LEU A 777 " --> pdb=" O LEU A 773 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N ARG A 778 " --> pdb=" O PRO A 774 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA A 779 " --> pdb=" O TYR A 775 " (cutoff:3.500A) Processing helix chain 'A' and resid 825 through 851 removed outlier: 3.919A pdb=" N GLU A 838 " --> pdb=" O ALA A 834 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG A 845 " --> pdb=" O GLU A 841 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ASP A 846 " --> pdb=" O GLU A 842 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N VAL A 848 " --> pdb=" O LEU A 844 " (cutoff:3.500A) Processing helix chain 'A' and resid 856 through 864 Processing helix chain 'A' and resid 868 through 876 removed outlier: 3.617A pdb=" N ASN A 872 " --> pdb=" O ASN A 868 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N LEU A 873 " --> pdb=" O LEU A 869 " (cutoff:3.500A) Processing helix chain 'A' and resid 880 through 895 Processing helix chain 'A' and resid 961 through 996 removed outlier: 3.568A pdb=" N GLU A 976 " --> pdb=" O LEU A 972 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE A 977 " --> pdb=" O LYS A 973 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N LEU A 978 " --> pdb=" O ILE A 974 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N GLN A 979 " --> pdb=" O ILE A 975 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N PHE A 980 " --> pdb=" O GLU A 976 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N ILE A 981 " --> pdb=" O ILE A 977 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N LEU A 982 " --> pdb=" O LEU A 978 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ASN A 983 " --> pdb=" O GLN A 979 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N ILE A 996 " --> pdb=" O CYS A 992 " (cutoff:3.500A) Processing helix chain 'A' and resid 1026 through 1042 Processing helix chain 'A' and resid 1059 through 1072 Processing helix chain 'A' and resid 1076 through 1089 Processing helix chain 'A' and resid 1091 through 1100 removed outlier: 3.829A pdb=" N GLN A1099 " --> pdb=" O GLN A1095 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N VAL A1100 " --> pdb=" O ALA A1096 " (cutoff:3.500A) Processing helix chain 'A' and resid 1109 through 1130 Processing helix chain 'A' and resid 1171 through 1189 Processing helix chain 'A' and resid 1190 through 1199 Processing helix chain 'A' and resid 1200 through 1209 Processing helix chain 'A' and resid 1228 through 1247 removed outlier: 3.544A pdb=" N GLY A1247 " --> pdb=" O ASN A1243 " (cutoff:3.500A) Processing helix chain 'A' and resid 1249 through 1255 Processing helix chain 'A' and resid 1259 through 1264 removed outlier: 4.108A pdb=" N LEU A1263 " --> pdb=" O ILE A1259 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ASN A1264 " --> pdb=" O ASN A1260 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1259 through 1264' Processing helix chain 'A' and resid 1269 through 1277 removed outlier: 3.985A pdb=" N MET A1273 " --> pdb=" O GLU A1269 " (cutoff:3.500A) Processing helix chain 'A' and resid 1279 through 1286 Processing helix chain 'A' and resid 1291 through 1301 removed outlier: 3.926A pdb=" N CYS A1298 " --> pdb=" O HIS A1294 " (cutoff:3.500A) Processing helix chain 'A' and resid 1305 through 1317 removed outlier: 3.634A pdb=" N ILE A1309 " --> pdb=" O ASN A1305 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N LYS A1310 " --> pdb=" O VAL A1306 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE A1315 " --> pdb=" O PHE A1311 " (cutoff:3.500A) Processing helix chain 'A' and resid 1324 through 1337 removed outlier: 3.537A pdb=" N MET A1329 " --> pdb=" O LYS A1325 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N ALA A1332 " --> pdb=" O ASP A1328 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N GLU A1333 " --> pdb=" O MET A1329 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N SER A1337 " --> pdb=" O GLU A1333 " (cutoff:3.500A) Processing helix chain 'A' and resid 1346 through 1359 Processing helix chain 'A' and resid 1372 through 1387 removed outlier: 3.580A pdb=" N GLU A1387 " --> pdb=" O ALA A1383 " (cutoff:3.500A) Processing helix chain 'A' and resid 1390 through 1414 Proline residue: A1402 - end of helix Processing helix chain 'A' and resid 1417 through 1430 removed outlier: 4.169A pdb=" N ILE A1424 " --> pdb=" O LYS A1420 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N ASN A1425 " --> pdb=" O ILE A1421 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N PHE A1426 " --> pdb=" O ALA A1422 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N LEU A1427 " --> pdb=" O TYR A1423 " (cutoff:3.500A) Processing helix chain 'A' and resid 1440 through 1446 removed outlier: 4.196A pdb=" N SER A1444 " --> pdb=" O GLU A1440 " (cutoff:3.500A) Processing helix chain 'A' and resid 1448 through 1454 removed outlier: 3.807A pdb=" N GLU A1452 " --> pdb=" O TRP A1448 " (cutoff:3.500A) Processing helix chain 'A' and resid 1474 through 1485 Processing helix chain 'A' and resid 1504 through 1514 removed outlier: 3.958A pdb=" N VAL A1508 " --> pdb=" O THR A1504 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N PHE A1509 " --> pdb=" O ARG A1505 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL A1510 " --> pdb=" O GLN A1506 " (cutoff:3.500A) Processing helix chain 'A' and resid 1524 through 1538 Processing helix chain 'A' and resid 1599 through 1632 Proline residue: A1617 - end of helix Processing helix chain 'A' and resid 1639 through 1645 Processing helix chain 'A' and resid 1651 through 1666 Processing helix chain 'A' and resid 1669 through 1684 removed outlier: 4.066A pdb=" N LYS A1674 " --> pdb=" O LYS A1670 " (cutoff:3.500A) Processing helix chain 'A' and resid 1791 through 1803 Processing helix chain 'A' and resid 1805 through 1812 Processing helix chain 'A' and resid 1817 through 1832 removed outlier: 3.794A pdb=" N ILE A1825 " --> pdb=" O PHE A1821 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N LEU A1826 " --> pdb=" O HIS A1822 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ALA A1830 " --> pdb=" O LEU A1826 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N LEU A1831 " --> pdb=" O LEU A1827 " (cutoff:3.500A) Processing helix chain 'A' and resid 1836 through 1848 removed outlier: 3.623A pdb=" N CYS A1845 " --> pdb=" O HIS A1841 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ARG A1846 " --> pdb=" O SER A1842 " (cutoff:3.500A) Processing helix chain 'A' and resid 1852 through 1873 removed outlier: 3.915A pdb=" N VAL A1859 " --> pdb=" O LYS A1855 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ARG A1863 " --> pdb=" O VAL A1859 " (cutoff:3.500A) Processing helix chain 'A' and resid 1960 through 1979 Proline residue: A1968 - end of helix removed outlier: 3.824A pdb=" N ASN A1979 " --> pdb=" O LEU A1975 " (cutoff:3.500A) Processing helix chain 'A' and resid 1982 through 1988 Processing helix chain 'A' and resid 1999 through 2011 removed outlier: 4.012A pdb=" N LEU A2007 " --> pdb=" O THR A2003 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N CYS A2011 " --> pdb=" O LEU A2007 " (cutoff:3.500A) Processing helix chain 'A' and resid 2019 through 2025 removed outlier: 3.645A pdb=" N LEU A2023 " --> pdb=" O GLY A2019 " (cutoff:3.500A) Processing helix chain 'A' and resid 2029 through 2045 removed outlier: 3.562A pdb=" N GLN A2035 " --> pdb=" O ALA A2031 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N LEU A2040 " --> pdb=" O THR A2036 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N THR A2041 " --> pdb=" O LEU A2037 " (cutoff:3.500A) Processing helix chain 'A' and resid 2049 through 2057 removed outlier: 4.103A pdb=" N CYS A2054 " --> pdb=" O GLU A2050 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N ALA A2056 " --> pdb=" O GLN A2052 " (cutoff:3.500A) Processing helix chain 'A' and resid 2062 through 2072 removed outlier: 4.633A pdb=" N LEU A2069 " --> pdb=" O ILE A2065 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N ILE A2070 " --> pdb=" O ILE A2066 " (cutoff:3.500A) Processing helix chain 'A' and resid 2079 through 2098 removed outlier: 3.662A pdb=" N ASP A2083 " --> pdb=" O LYS A2079 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LYS A2094 " --> pdb=" O ASN A2090 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU A2095 " --> pdb=" O ASN A2091 " (cutoff:3.500A) Processing helix chain 'A' and resid 2106 through 2115 removed outlier: 3.624A pdb=" N ILE A2112 " --> pdb=" O ASN A2108 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ASN A2115 " --> pdb=" O ARG A2111 " (cutoff:3.500A) Processing helix chain 'A' and resid 2119 through 2133 Processing helix chain 'A' and resid 2148 through 2163 removed outlier: 3.687A pdb=" N GLY A2153 " --> pdb=" O PRO A2149 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ILE A2158 " --> pdb=" O HIS A2154 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N LEU A2159 " --> pdb=" O ASN A2155 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ALA A2160 " --> pdb=" O ILE A2156 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N HIS A2161 " --> pdb=" O TYR A2157 " (cutoff:3.500A) Processing helix chain 'A' and resid 2170 through 2178 Proline residue: A2176 - end of helix Processing helix chain 'A' and resid 2183 through 2190 Processing helix chain 'A' and resid 2213 through 2219 Processing helix chain 'A' and resid 2221 through 2231 Processing helix chain 'A' and resid 2239 through 2262 removed outlier: 4.134A pdb=" N PHE A2243 " --> pdb=" O LYS A2239 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N TRP A2256 " --> pdb=" O ASN A2252 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLN A2257 " --> pdb=" O GLU A2253 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N LYS A2258 " --> pdb=" O MET A2254 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N LYS A2259 " --> pdb=" O ASN A2255 " (cutoff:3.500A) Processing helix chain 'A' and resid 2263 through 2265 No H-bonds generated for 'chain 'A' and resid 2263 through 2265' Processing helix chain 'A' and resid 2266 through 2294 removed outlier: 4.092A pdb=" N SER A2277 " --> pdb=" O MET A2273 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N SER A2278 " --> pdb=" O SER A2274 " (cutoff:3.500A) Processing helix chain 'A' and resid 2336 through 2347 Processing helix chain 'A' and resid 2349 through 2376 removed outlier: 3.588A pdb=" N THR A2353 " --> pdb=" O GLY A2349 " (cutoff:3.500A) Processing helix chain 'A' and resid 2377 through 2380 Processing helix chain 'A' and resid 2384 through 2406 removed outlier: 4.111A pdb=" N LEU A2388 " --> pdb=" O ARG A2384 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N CYS A2402 " --> pdb=" O TYR A2398 " (cutoff:3.500A) Processing helix chain 'A' and resid 2407 through 2409 No H-bonds generated for 'chain 'A' and resid 2407 through 2409' Processing helix chain 'A' and resid 2410 through 2423 Processing helix chain 'A' and resid 2426 through 2433 removed outlier: 3.634A pdb=" N SER A2433 " --> pdb=" O ASN A2429 " (cutoff:3.500A) Processing helix chain 'A' and resid 2438 through 2462 removed outlier: 4.010A pdb=" N ILE A2442 " --> pdb=" O GLY A2438 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N LEU A2443 " --> pdb=" O ARG A2439 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ALA A2446 " --> pdb=" O ILE A2442 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N TYR A2453 " --> pdb=" O LEU A2449 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N PHE A2455 " --> pdb=" O LEU A2451 " (cutoff:3.500A) Processing helix chain 'A' and resid 2534 through 2544 removed outlier: 3.589A pdb=" N GLY A2542 " --> pdb=" O VAL A2538 " (cutoff:3.500A) Processing helix chain 'A' and resid 2549 through 2553 removed outlier: 3.815A pdb=" N VAL A2552 " --> pdb=" O VAL A2549 " (cutoff:3.500A) Processing helix chain 'A' and resid 2559 through 2609 removed outlier: 4.482A pdb=" N ALA A2564 " --> pdb=" O GLU A2560 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N ALA A2565 " --> pdb=" O PRO A2561 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ILE A2568 " --> pdb=" O ALA A2564 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N TYR A2569 " --> pdb=" O ALA A2565 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N PHE A2586 " --> pdb=" O LEU A2582 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N ILE A2589 " --> pdb=" O ILE A2585 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE A2590 " --> pdb=" O PHE A2586 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU A2596 " --> pdb=" O THR A2592 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N SER A2598 " --> pdb=" O ALA A2594 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LYS A2600 " --> pdb=" O LEU A2596 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLU A2605 " --> pdb=" O GLN A2601 " (cutoff:3.500A) Processing helix chain 'A' and resid 2617 through 2624 removed outlier: 3.846A pdb=" N PHE A2621 " --> pdb=" O GLU A2617 " (cutoff:3.500A) Processing helix chain 'A' and resid 2629 through 2635 removed outlier: 3.563A pdb=" N GLU A2635 " --> pdb=" O HIS A2631 " (cutoff:3.500A) Processing helix chain 'A' and resid 2637 through 2647 removed outlier: 3.727A pdb=" N LEU A2642 " --> pdb=" O MET A2638 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N PHE A2644 " --> pdb=" O HIS A2640 " (cutoff:3.500A) Processing helix chain 'A' and resid 2648 through 2650 No H-bonds generated for 'chain 'A' and resid 2648 through 2650' Processing helix chain 'A' and resid 2660 through 2668 removed outlier: 3.817A pdb=" N ALA A2664 " --> pdb=" O GLU A2660 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ARG A2668 " --> pdb=" O ALA A2664 " (cutoff:3.500A) Processing helix chain 'A' and resid 2687 through 2738 removed outlier: 3.754A pdb=" N GLU A2691 " --> pdb=" O ASP A2687 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU A2698 " --> pdb=" O GLU A2694 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLN A2699 " --> pdb=" O LEU A2695 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N GLU A2700 " --> pdb=" O ARG A2696 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N GLU A2718 " --> pdb=" O GLY A2714 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N LEU A2719 " --> pdb=" O GLN A2715 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N LYS A2720 " --> pdb=" O LEU A2716 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N ASP A2721 " --> pdb=" O SER A2717 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N MET A2723 " --> pdb=" O LEU A2719 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLN A2729 " --> pdb=" O GLU A2725 " (cutoff:3.500A) Processing helix chain 'D' and resid 66 through 77 Processing helix chain 'D' and resid 88 through 108 removed outlier: 3.690A pdb=" N HIS D 94 " --> pdb=" O ASN D 90 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA D 95 " --> pdb=" O LYS D 91 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N LEU D 98 " --> pdb=" O HIS D 94 " (cutoff:3.500A) removed outlier: 5.212A pdb=" N GLU D 99 " --> pdb=" O ALA D 95 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N ASN D 103 " --> pdb=" O GLU D 99 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU D 104 " --> pdb=" O LYS D 100 " (cutoff:3.500A) Processing helix chain 'D' and resid 436 through 461 removed outlier: 3.928A pdb=" N PHE D 445 " --> pdb=" O ARG D 441 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N SER D 450 " --> pdb=" O ALA D 446 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N SER D 455 " --> pdb=" O LYS D 451 " (cutoff:3.500A) removed outlier: 5.021A pdb=" N GLY D 458 " --> pdb=" O GLY D 454 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N LYS D 459 " --> pdb=" O SER D 455 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N GLU D 461 " --> pdb=" O ALA D 457 " (cutoff:3.500A) Processing helix chain 'D' and resid 466 through 482 removed outlier: 3.762A pdb=" N ARG D 470 " --> pdb=" O THR D 466 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LYS D 475 " --> pdb=" O ARG D 471 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N TYR D 482 " --> pdb=" O GLU D 478 " (cutoff:3.500A) Processing helix chain 'D' and resid 497 through 501 removed outlier: 4.039A pdb=" N SER D 500 " --> pdb=" O VAL D 497 " (cutoff:3.500A) Processing helix chain 'D' and resid 503 through 513 removed outlier: 3.713A pdb=" N GLN D 507 " --> pdb=" O ASN D 503 " (cutoff:3.500A) Processing helix chain 'D' and resid 514 through 532 Proline residue: D 526 - end of helix Processing helix chain 'D' and resid 537 through 541 removed outlier: 3.603A pdb=" N LEU D 541 " --> pdb=" O ARG D 537 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 537 through 541' Processing helix chain 'D' and resid 547 through 563 removed outlier: 4.169A pdb=" N HIS D 551 " --> pdb=" O ALA D 547 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ILE D 552 " --> pdb=" O PRO D 548 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG D 558 " --> pdb=" O ARG D 554 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N VAL D 559 " --> pdb=" O LEU D 555 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N SER D 563 " --> pdb=" O VAL D 559 " (cutoff:3.500A) Processing helix chain 'D' and resid 567 through 572 removed outlier: 3.907A pdb=" N GLN D 571 " --> pdb=" O TYR D 567 " (cutoff:3.500A) Processing helix chain 'D' and resid 573 through 576 Processing helix chain 'D' and resid 590 through 599 removed outlier: 3.842A pdb=" N THR D 594 " --> pdb=" O LEU D 590 " (cutoff:3.500A) Processing helix chain 'D' and resid 604 through 610 Processing helix chain 'D' and resid 611 through 613 No H-bonds generated for 'chain 'D' and resid 611 through 613' Processing helix chain 'D' and resid 614 through 625 Processing helix chain 'D' and resid 630 through 644 Processing helix chain 'D' and resid 645 through 656 removed outlier: 3.824A pdb=" N GLN D 649 " --> pdb=" O ILE D 645 " (cutoff:3.500A) Processing helix chain 'D' and resid 708 through 720 Processing helix chain 'D' and resid 723 through 743 removed outlier: 3.660A pdb=" N LEU D 737 " --> pdb=" O TYR D 733 " (cutoff:3.500A) Processing helix chain 'D' and resid 747 through 753 Processing helix chain 'D' and resid 753 through 770 removed outlier: 3.695A pdb=" N GLY D 757 " --> pdb=" O ASN D 753 " (cutoff:3.500A) Processing helix chain 'D' and resid 772 through 791 removed outlier: 3.609A pdb=" N LEU D 777 " --> pdb=" O LEU D 773 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N ARG D 778 " --> pdb=" O PRO D 774 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA D 779 " --> pdb=" O TYR D 775 " (cutoff:3.500A) Processing helix chain 'D' and resid 825 through 851 removed outlier: 3.920A pdb=" N GLU D 838 " --> pdb=" O ALA D 834 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG D 845 " --> pdb=" O GLU D 841 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ASP D 846 " --> pdb=" O GLU D 842 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N VAL D 848 " --> pdb=" O LEU D 844 " (cutoff:3.500A) Processing helix chain 'D' and resid 856 through 864 Processing helix chain 'D' and resid 868 through 876 removed outlier: 3.617A pdb=" N ASN D 872 " --> pdb=" O ASN D 868 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N LEU D 873 " --> pdb=" O LEU D 869 " (cutoff:3.500A) Processing helix chain 'D' and resid 880 through 895 Processing helix chain 'D' and resid 961 through 996 removed outlier: 3.567A pdb=" N GLU D 976 " --> pdb=" O LEU D 972 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ILE D 977 " --> pdb=" O LYS D 973 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N LEU D 978 " --> pdb=" O ILE D 974 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N GLN D 979 " --> pdb=" O ILE D 975 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N PHE D 980 " --> pdb=" O GLU D 976 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ILE D 981 " --> pdb=" O ILE D 977 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N LEU D 982 " --> pdb=" O LEU D 978 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ASN D 983 " --> pdb=" O GLN D 979 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N ILE D 996 " --> pdb=" O CYS D 992 " (cutoff:3.500A) Processing helix chain 'D' and resid 1026 through 1042 Processing helix chain 'D' and resid 1059 through 1072 Processing helix chain 'D' and resid 1076 through 1089 Processing helix chain 'D' and resid 1091 through 1100 removed outlier: 3.828A pdb=" N GLN D1099 " --> pdb=" O GLN D1095 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N VAL D1100 " --> pdb=" O ALA D1096 " (cutoff:3.500A) Processing helix chain 'D' and resid 1109 through 1130 Processing helix chain 'D' and resid 1171 through 1189 Processing helix chain 'D' and resid 1190 through 1199 Processing helix chain 'D' and resid 1200 through 1209 Processing helix chain 'D' and resid 1228 through 1247 removed outlier: 3.544A pdb=" N GLY D1247 " --> pdb=" O ASN D1243 " (cutoff:3.500A) Processing helix chain 'D' and resid 1249 through 1255 Processing helix chain 'D' and resid 1259 through 1264 removed outlier: 4.108A pdb=" N LEU D1263 " --> pdb=" O ILE D1259 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ASN D1264 " --> pdb=" O ASN D1260 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 1259 through 1264' Processing helix chain 'D' and resid 1269 through 1277 removed outlier: 3.985A pdb=" N MET D1273 " --> pdb=" O GLU D1269 " (cutoff:3.500A) Processing helix chain 'D' and resid 1279 through 1286 Processing helix chain 'D' and resid 1291 through 1301 removed outlier: 3.926A pdb=" N CYS D1298 " --> pdb=" O HIS D1294 " (cutoff:3.500A) Processing helix chain 'D' and resid 1305 through 1317 removed outlier: 3.635A pdb=" N ILE D1309 " --> pdb=" O ASN D1305 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N LYS D1310 " --> pdb=" O VAL D1306 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE D1315 " --> pdb=" O PHE D1311 " (cutoff:3.500A) Processing helix chain 'D' and resid 1324 through 1337 removed outlier: 3.537A pdb=" N MET D1329 " --> pdb=" O LYS D1325 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N ALA D1332 " --> pdb=" O ASP D1328 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N GLU D1333 " --> pdb=" O MET D1329 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N SER D1337 " --> pdb=" O GLU D1333 " (cutoff:3.500A) Processing helix chain 'D' and resid 1346 through 1359 Processing helix chain 'D' and resid 1372 through 1387 removed outlier: 3.581A pdb=" N GLU D1387 " --> pdb=" O ALA D1383 " (cutoff:3.500A) Processing helix chain 'D' and resid 1390 through 1414 Proline residue: D1402 - end of helix Processing helix chain 'D' and resid 1417 through 1430 removed outlier: 4.169A pdb=" N ILE D1424 " --> pdb=" O LYS D1420 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N ASN D1425 " --> pdb=" O ILE D1421 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N PHE D1426 " --> pdb=" O ALA D1422 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N LEU D1427 " --> pdb=" O TYR D1423 " (cutoff:3.500A) Processing helix chain 'D' and resid 1440 through 1446 removed outlier: 4.197A pdb=" N SER D1444 " --> pdb=" O GLU D1440 " (cutoff:3.500A) Processing helix chain 'D' and resid 1448 through 1454 removed outlier: 3.807A pdb=" N GLU D1452 " --> pdb=" O TRP D1448 " (cutoff:3.500A) Processing helix chain 'D' and resid 1474 through 1485 Processing helix chain 'D' and resid 1504 through 1514 removed outlier: 3.959A pdb=" N VAL D1508 " --> pdb=" O THR D1504 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N PHE D1509 " --> pdb=" O ARG D1505 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL D1510 " --> pdb=" O GLN D1506 " (cutoff:3.500A) Processing helix chain 'D' and resid 1524 through 1538 Processing helix chain 'D' and resid 1599 through 1632 Proline residue: D1617 - end of helix Processing helix chain 'D' and resid 1639 through 1645 Processing helix chain 'D' and resid 1651 through 1666 Processing helix chain 'D' and resid 1669 through 1684 removed outlier: 4.066A pdb=" N LYS D1674 " --> pdb=" O LYS D1670 " (cutoff:3.500A) Processing helix chain 'D' and resid 1791 through 1803 Processing helix chain 'D' and resid 1805 through 1812 Processing helix chain 'D' and resid 1817 through 1832 removed outlier: 3.794A pdb=" N ILE D1825 " --> pdb=" O PHE D1821 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N LEU D1826 " --> pdb=" O HIS D1822 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ALA D1830 " --> pdb=" O LEU D1826 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N LEU D1831 " --> pdb=" O LEU D1827 " (cutoff:3.500A) Processing helix chain 'D' and resid 1836 through 1848 removed outlier: 3.623A pdb=" N CYS D1845 " --> pdb=" O HIS D1841 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ARG D1846 " --> pdb=" O SER D1842 " (cutoff:3.500A) Processing helix chain 'D' and resid 1852 through 1873 removed outlier: 3.915A pdb=" N VAL D1859 " --> pdb=" O LYS D1855 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG D1863 " --> pdb=" O VAL D1859 " (cutoff:3.500A) Processing helix chain 'D' and resid 1960 through 1979 Proline residue: D1968 - end of helix removed outlier: 3.824A pdb=" N ASN D1979 " --> pdb=" O LEU D1975 " (cutoff:3.500A) Processing helix chain 'D' and resid 1982 through 1988 Processing helix chain 'D' and resid 1999 through 2011 removed outlier: 4.013A pdb=" N LEU D2007 " --> pdb=" O THR D2003 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N CYS D2011 " --> pdb=" O LEU D2007 " (cutoff:3.500A) Processing helix chain 'D' and resid 2019 through 2025 removed outlier: 3.645A pdb=" N LEU D2023 " --> pdb=" O GLY D2019 " (cutoff:3.500A) Processing helix chain 'D' and resid 2029 through 2045 removed outlier: 3.561A pdb=" N GLN D2035 " --> pdb=" O ALA D2031 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N LEU D2040 " --> pdb=" O THR D2036 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N THR D2041 " --> pdb=" O LEU D2037 " (cutoff:3.500A) Processing helix chain 'D' and resid 2049 through 2057 removed outlier: 4.103A pdb=" N CYS D2054 " --> pdb=" O GLU D2050 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N ALA D2056 " --> pdb=" O GLN D2052 " (cutoff:3.500A) Processing helix chain 'D' and resid 2062 through 2072 removed outlier: 4.634A pdb=" N LEU D2069 " --> pdb=" O ILE D2065 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N ILE D2070 " --> pdb=" O ILE D2066 " (cutoff:3.500A) Processing helix chain 'D' and resid 2079 through 2098 removed outlier: 3.662A pdb=" N ASP D2083 " --> pdb=" O LYS D2079 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LYS D2094 " --> pdb=" O ASN D2090 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU D2095 " --> pdb=" O ASN D2091 " (cutoff:3.500A) Processing helix chain 'D' and resid 2106 through 2115 removed outlier: 3.624A pdb=" N ILE D2112 " --> pdb=" O ASN D2108 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ASN D2115 " --> pdb=" O ARG D2111 " (cutoff:3.500A) Processing helix chain 'D' and resid 2119 through 2133 Processing helix chain 'D' and resid 2148 through 2163 removed outlier: 3.686A pdb=" N GLY D2153 " --> pdb=" O PRO D2149 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ILE D2158 " --> pdb=" O HIS D2154 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N LEU D2159 " --> pdb=" O ASN D2155 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ALA D2160 " --> pdb=" O ILE D2156 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N HIS D2161 " --> pdb=" O TYR D2157 " (cutoff:3.500A) Processing helix chain 'D' and resid 2170 through 2178 Proline residue: D2176 - end of helix Processing helix chain 'D' and resid 2183 through 2190 Processing helix chain 'D' and resid 2213 through 2219 Processing helix chain 'D' and resid 2221 through 2231 Processing helix chain 'D' and resid 2239 through 2262 removed outlier: 4.133A pdb=" N PHE D2243 " --> pdb=" O LYS D2239 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N TRP D2256 " --> pdb=" O ASN D2252 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLN D2257 " --> pdb=" O GLU D2253 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N LYS D2258 " --> pdb=" O MET D2254 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N LYS D2259 " --> pdb=" O ASN D2255 " (cutoff:3.500A) Processing helix chain 'D' and resid 2263 through 2265 No H-bonds generated for 'chain 'D' and resid 2263 through 2265' Processing helix chain 'D' and resid 2266 through 2294 removed outlier: 4.092A pdb=" N SER D2277 " --> pdb=" O MET D2273 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N SER D2278 " --> pdb=" O SER D2274 " (cutoff:3.500A) Processing helix chain 'D' and resid 2336 through 2347 Processing helix chain 'D' and resid 2349 through 2376 removed outlier: 3.588A pdb=" N THR D2353 " --> pdb=" O GLY D2349 " (cutoff:3.500A) Processing helix chain 'D' and resid 2377 through 2380 Processing helix chain 'D' and resid 2384 through 2406 removed outlier: 4.111A pdb=" N LEU D2388 " --> pdb=" O ARG D2384 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N CYS D2402 " --> pdb=" O TYR D2398 " (cutoff:3.500A) Processing helix chain 'D' and resid 2407 through 2409 No H-bonds generated for 'chain 'D' and resid 2407 through 2409' Processing helix chain 'D' and resid 2410 through 2423 Processing helix chain 'D' and resid 2426 through 2433 removed outlier: 3.634A pdb=" N SER D2433 " --> pdb=" O ASN D2429 " (cutoff:3.500A) Processing helix chain 'D' and resid 2438 through 2462 removed outlier: 4.011A pdb=" N ILE D2442 " --> pdb=" O GLY D2438 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N LEU D2443 " --> pdb=" O ARG D2439 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ALA D2446 " --> pdb=" O ILE D2442 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N TYR D2453 " --> pdb=" O LEU D2449 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N PHE D2455 " --> pdb=" O LEU D2451 " (cutoff:3.500A) Processing helix chain 'D' and resid 2534 through 2544 removed outlier: 3.590A pdb=" N GLY D2542 " --> pdb=" O VAL D2538 " (cutoff:3.500A) Processing helix chain 'D' and resid 2549 through 2553 removed outlier: 3.816A pdb=" N VAL D2552 " --> pdb=" O VAL D2549 " (cutoff:3.500A) Processing helix chain 'D' and resid 2559 through 2609 removed outlier: 4.482A pdb=" N ALA D2564 " --> pdb=" O GLU D2560 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N ALA D2565 " --> pdb=" O PRO D2561 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ILE D2568 " --> pdb=" O ALA D2564 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N TYR D2569 " --> pdb=" O ALA D2565 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N PHE D2586 " --> pdb=" O LEU D2582 " (cutoff:3.500A) removed outlier: 4.648A pdb=" N ILE D2589 " --> pdb=" O ILE D2585 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE D2590 " --> pdb=" O PHE D2586 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU D2596 " --> pdb=" O THR D2592 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER D2598 " --> pdb=" O ALA D2594 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LYS D2600 " --> pdb=" O LEU D2596 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLU D2605 " --> pdb=" O GLN D2601 " (cutoff:3.500A) Processing helix chain 'D' and resid 2617 through 2624 removed outlier: 3.846A pdb=" N PHE D2621 " --> pdb=" O GLU D2617 " (cutoff:3.500A) Processing helix chain 'D' and resid 2629 through 2635 removed outlier: 3.562A pdb=" N GLU D2635 " --> pdb=" O HIS D2631 " (cutoff:3.500A) Processing helix chain 'D' and resid 2637 through 2647 removed outlier: 3.727A pdb=" N LEU D2642 " --> pdb=" O MET D2638 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N PHE D2644 " --> pdb=" O HIS D2640 " (cutoff:3.500A) Processing helix chain 'D' and resid 2648 through 2650 No H-bonds generated for 'chain 'D' and resid 2648 through 2650' Processing helix chain 'D' and resid 2660 through 2668 removed outlier: 3.817A pdb=" N ALA D2664 " --> pdb=" O GLU D2660 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ARG D2668 " --> pdb=" O ALA D2664 " (cutoff:3.500A) Processing helix chain 'D' and resid 2687 through 2738 removed outlier: 3.754A pdb=" N GLU D2691 " --> pdb=" O ASP D2687 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU D2698 " --> pdb=" O GLU D2694 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLN D2699 " --> pdb=" O LEU D2695 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N GLU D2700 " --> pdb=" O ARG D2696 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N GLU D2718 " --> pdb=" O GLY D2714 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N LEU D2719 " --> pdb=" O GLN D2715 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N LYS D2720 " --> pdb=" O LEU D2716 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N ASP D2721 " --> pdb=" O SER D2717 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N MET D2723 " --> pdb=" O LEU D2719 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLN D2729 " --> pdb=" O GLU D2725 " (cutoff:3.500A) Processing helix chain 'C' and resid 66 through 77 Processing helix chain 'C' and resid 88 through 108 removed outlier: 3.690A pdb=" N HIS C 94 " --> pdb=" O ASN C 90 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ALA C 95 " --> pdb=" O LYS C 91 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N LEU C 98 " --> pdb=" O HIS C 94 " (cutoff:3.500A) removed outlier: 5.212A pdb=" N GLU C 99 " --> pdb=" O ALA C 95 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N ASN C 103 " --> pdb=" O GLU C 99 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU C 104 " --> pdb=" O LYS C 100 " (cutoff:3.500A) Processing helix chain 'C' and resid 436 through 461 removed outlier: 3.928A pdb=" N PHE C 445 " --> pdb=" O ARG C 441 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N SER C 455 " --> pdb=" O LYS C 451 " (cutoff:3.500A) removed outlier: 5.021A pdb=" N GLY C 458 " --> pdb=" O GLY C 454 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N LYS C 459 " --> pdb=" O SER C 455 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N GLU C 461 " --> pdb=" O ALA C 457 " (cutoff:3.500A) Processing helix chain 'C' and resid 466 through 482 removed outlier: 3.762A pdb=" N ARG C 470 " --> pdb=" O THR C 466 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS C 475 " --> pdb=" O ARG C 471 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N TYR C 482 " --> pdb=" O GLU C 478 " (cutoff:3.500A) Processing helix chain 'C' and resid 497 through 501 removed outlier: 4.039A pdb=" N SER C 500 " --> pdb=" O VAL C 497 " (cutoff:3.500A) Processing helix chain 'C' and resid 503 through 513 removed outlier: 3.713A pdb=" N GLN C 507 " --> pdb=" O ASN C 503 " (cutoff:3.500A) Processing helix chain 'C' and resid 514 through 532 Proline residue: C 526 - end of helix Processing helix chain 'C' and resid 537 through 541 removed outlier: 3.602A pdb=" N LEU C 541 " --> pdb=" O ARG C 537 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 537 through 541' Processing helix chain 'C' and resid 547 through 563 removed outlier: 4.169A pdb=" N HIS C 551 " --> pdb=" O ALA C 547 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ILE C 552 " --> pdb=" O PRO C 548 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG C 558 " --> pdb=" O ARG C 554 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N VAL C 559 " --> pdb=" O LEU C 555 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N SER C 563 " --> pdb=" O VAL C 559 " (cutoff:3.500A) Processing helix chain 'C' and resid 567 through 572 removed outlier: 3.908A pdb=" N GLN C 571 " --> pdb=" O TYR C 567 " (cutoff:3.500A) Processing helix chain 'C' and resid 573 through 576 Processing helix chain 'C' and resid 590 through 599 removed outlier: 3.843A pdb=" N THR C 594 " --> pdb=" O LEU C 590 " (cutoff:3.500A) Processing helix chain 'C' and resid 604 through 610 Processing helix chain 'C' and resid 611 through 613 No H-bonds generated for 'chain 'C' and resid 611 through 613' Processing helix chain 'C' and resid 614 through 625 Processing helix chain 'C' and resid 630 through 644 Processing helix chain 'C' and resid 645 through 656 removed outlier: 3.825A pdb=" N GLN C 649 " --> pdb=" O ILE C 645 " (cutoff:3.500A) Processing helix chain 'C' and resid 708 through 720 Processing helix chain 'C' and resid 723 through 743 removed outlier: 3.659A pdb=" N LEU C 737 " --> pdb=" O TYR C 733 " (cutoff:3.500A) Processing helix chain 'C' and resid 747 through 753 Processing helix chain 'C' and resid 753 through 770 removed outlier: 3.694A pdb=" N GLY C 757 " --> pdb=" O ASN C 753 " (cutoff:3.500A) Processing helix chain 'C' and resid 772 through 791 removed outlier: 3.609A pdb=" N LEU C 777 " --> pdb=" O LEU C 773 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N ARG C 778 " --> pdb=" O PRO C 774 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA C 779 " --> pdb=" O TYR C 775 " (cutoff:3.500A) Processing helix chain 'C' and resid 825 through 851 removed outlier: 3.920A pdb=" N GLU C 838 " --> pdb=" O ALA C 834 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ARG C 845 " --> pdb=" O GLU C 841 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ASP C 846 " --> pdb=" O GLU C 842 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N VAL C 848 " --> pdb=" O LEU C 844 " (cutoff:3.500A) Processing helix chain 'C' and resid 856 through 864 Processing helix chain 'C' and resid 868 through 876 removed outlier: 3.617A pdb=" N ASN C 872 " --> pdb=" O ASN C 868 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N LEU C 873 " --> pdb=" O LEU C 869 " (cutoff:3.500A) Processing helix chain 'C' and resid 880 through 895 Processing helix chain 'C' and resid 961 through 996 removed outlier: 3.567A pdb=" N GLU C 976 " --> pdb=" O LEU C 972 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ILE C 977 " --> pdb=" O LYS C 973 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N LEU C 978 " --> pdb=" O ILE C 974 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N GLN C 979 " --> pdb=" O ILE C 975 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N PHE C 980 " --> pdb=" O GLU C 976 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N ILE C 981 " --> pdb=" O ILE C 977 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N LEU C 982 " --> pdb=" O LEU C 978 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ASN C 983 " --> pdb=" O GLN C 979 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ILE C 996 " --> pdb=" O CYS C 992 " (cutoff:3.500A) Processing helix chain 'C' and resid 1026 through 1042 Processing helix chain 'C' and resid 1059 through 1072 Processing helix chain 'C' and resid 1076 through 1089 Processing helix chain 'C' and resid 1091 through 1100 removed outlier: 3.830A pdb=" N GLN C1099 " --> pdb=" O GLN C1095 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N VAL C1100 " --> pdb=" O ALA C1096 " (cutoff:3.500A) Processing helix chain 'C' and resid 1109 through 1130 Processing helix chain 'C' and resid 1171 through 1189 Processing helix chain 'C' and resid 1190 through 1199 Processing helix chain 'C' and resid 1200 through 1209 Processing helix chain 'C' and resid 1228 through 1247 removed outlier: 3.544A pdb=" N GLY C1247 " --> pdb=" O ASN C1243 " (cutoff:3.500A) Processing helix chain 'C' and resid 1249 through 1255 Processing helix chain 'C' and resid 1259 through 1264 removed outlier: 4.107A pdb=" N LEU C1263 " --> pdb=" O ILE C1259 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ASN C1264 " --> pdb=" O ASN C1260 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1259 through 1264' Processing helix chain 'C' and resid 1269 through 1277 removed outlier: 3.985A pdb=" N MET C1273 " --> pdb=" O GLU C1269 " (cutoff:3.500A) Processing helix chain 'C' and resid 1279 through 1286 Processing helix chain 'C' and resid 1291 through 1301 removed outlier: 3.926A pdb=" N CYS C1298 " --> pdb=" O HIS C1294 " (cutoff:3.500A) Processing helix chain 'C' and resid 1305 through 1317 removed outlier: 3.634A pdb=" N ILE C1309 " --> pdb=" O ASN C1305 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N LYS C1310 " --> pdb=" O VAL C1306 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE C1315 " --> pdb=" O PHE C1311 " (cutoff:3.500A) Processing helix chain 'C' and resid 1324 through 1337 removed outlier: 3.538A pdb=" N MET C1329 " --> pdb=" O LYS C1325 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N ALA C1332 " --> pdb=" O ASP C1328 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N GLU C1333 " --> pdb=" O MET C1329 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N SER C1337 " --> pdb=" O GLU C1333 " (cutoff:3.500A) Processing helix chain 'C' and resid 1346 through 1359 Processing helix chain 'C' and resid 1372 through 1387 removed outlier: 3.581A pdb=" N GLU C1387 " --> pdb=" O ALA C1383 " (cutoff:3.500A) Processing helix chain 'C' and resid 1390 through 1414 Proline residue: C1402 - end of helix Processing helix chain 'C' and resid 1417 through 1430 removed outlier: 4.169A pdb=" N ILE C1424 " --> pdb=" O LYS C1420 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N ASN C1425 " --> pdb=" O ILE C1421 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N PHE C1426 " --> pdb=" O ALA C1422 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N LEU C1427 " --> pdb=" O TYR C1423 " (cutoff:3.500A) Processing helix chain 'C' and resid 1440 through 1446 removed outlier: 4.196A pdb=" N SER C1444 " --> pdb=" O GLU C1440 " (cutoff:3.500A) Processing helix chain 'C' and resid 1448 through 1454 removed outlier: 3.807A pdb=" N GLU C1452 " --> pdb=" O TRP C1448 " (cutoff:3.500A) Processing helix chain 'C' and resid 1474 through 1485 Processing helix chain 'C' and resid 1504 through 1514 removed outlier: 3.958A pdb=" N VAL C1508 " --> pdb=" O THR C1504 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N PHE C1509 " --> pdb=" O ARG C1505 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL C1510 " --> pdb=" O GLN C1506 " (cutoff:3.500A) Processing helix chain 'C' and resid 1524 through 1538 Processing helix chain 'C' and resid 1599 through 1632 Proline residue: C1617 - end of helix Processing helix chain 'C' and resid 1639 through 1645 Processing helix chain 'C' and resid 1651 through 1666 Processing helix chain 'C' and resid 1669 through 1684 removed outlier: 4.066A pdb=" N LYS C1674 " --> pdb=" O LYS C1670 " (cutoff:3.500A) Processing helix chain 'C' and resid 1791 through 1803 Processing helix chain 'C' and resid 1805 through 1812 Processing helix chain 'C' and resid 1817 through 1832 removed outlier: 3.793A pdb=" N ILE C1825 " --> pdb=" O PHE C1821 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N LEU C1826 " --> pdb=" O HIS C1822 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ALA C1830 " --> pdb=" O LEU C1826 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N LEU C1831 " --> pdb=" O LEU C1827 " (cutoff:3.500A) Processing helix chain 'C' and resid 1836 through 1848 removed outlier: 3.623A pdb=" N CYS C1845 " --> pdb=" O HIS C1841 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N ARG C1846 " --> pdb=" O SER C1842 " (cutoff:3.500A) Processing helix chain 'C' and resid 1852 through 1873 removed outlier: 3.915A pdb=" N VAL C1859 " --> pdb=" O LYS C1855 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ARG C1863 " --> pdb=" O VAL C1859 " (cutoff:3.500A) Processing helix chain 'C' and resid 1960 through 1979 Proline residue: C1968 - end of helix removed outlier: 3.825A pdb=" N ASN C1979 " --> pdb=" O LEU C1975 " (cutoff:3.500A) Processing helix chain 'C' and resid 1982 through 1988 Processing helix chain 'C' and resid 1999 through 2011 removed outlier: 4.011A pdb=" N LEU C2007 " --> pdb=" O THR C2003 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N CYS C2011 " --> pdb=" O LEU C2007 " (cutoff:3.500A) Processing helix chain 'C' and resid 2019 through 2025 removed outlier: 3.644A pdb=" N LEU C2023 " --> pdb=" O GLY C2019 " (cutoff:3.500A) Processing helix chain 'C' and resid 2029 through 2045 removed outlier: 3.562A pdb=" N GLN C2035 " --> pdb=" O ALA C2031 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N LEU C2040 " --> pdb=" O THR C2036 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N THR C2041 " --> pdb=" O LEU C2037 " (cutoff:3.500A) Processing helix chain 'C' and resid 2049 through 2057 removed outlier: 4.103A pdb=" N CYS C2054 " --> pdb=" O GLU C2050 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N ALA C2056 " --> pdb=" O GLN C2052 " (cutoff:3.500A) Processing helix chain 'C' and resid 2062 through 2072 removed outlier: 4.633A pdb=" N LEU C2069 " --> pdb=" O ILE C2065 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N ILE C2070 " --> pdb=" O ILE C2066 " (cutoff:3.500A) Processing helix chain 'C' and resid 2079 through 2098 removed outlier: 3.662A pdb=" N ASP C2083 " --> pdb=" O LYS C2079 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LYS C2094 " --> pdb=" O ASN C2090 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU C2095 " --> pdb=" O ASN C2091 " (cutoff:3.500A) Processing helix chain 'C' and resid 2106 through 2115 removed outlier: 3.624A pdb=" N ILE C2112 " --> pdb=" O ASN C2108 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ASN C2115 " --> pdb=" O ARG C2111 " (cutoff:3.500A) Processing helix chain 'C' and resid 2119 through 2133 Processing helix chain 'C' and resid 2148 through 2163 removed outlier: 3.687A pdb=" N GLY C2153 " --> pdb=" O PRO C2149 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ILE C2158 " --> pdb=" O HIS C2154 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N LEU C2159 " --> pdb=" O ASN C2155 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ALA C2160 " --> pdb=" O ILE C2156 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N HIS C2161 " --> pdb=" O TYR C2157 " (cutoff:3.500A) Processing helix chain 'C' and resid 2170 through 2178 Proline residue: C2176 - end of helix Processing helix chain 'C' and resid 2183 through 2190 Processing helix chain 'C' and resid 2213 through 2219 Processing helix chain 'C' and resid 2221 through 2231 Processing helix chain 'C' and resid 2239 through 2262 removed outlier: 4.134A pdb=" N PHE C2243 " --> pdb=" O LYS C2239 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N TRP C2256 " --> pdb=" O ASN C2252 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLN C2257 " --> pdb=" O GLU C2253 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N LYS C2258 " --> pdb=" O MET C2254 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N LYS C2259 " --> pdb=" O ASN C2255 " (cutoff:3.500A) Processing helix chain 'C' and resid 2263 through 2265 No H-bonds generated for 'chain 'C' and resid 2263 through 2265' Processing helix chain 'C' and resid 2266 through 2294 removed outlier: 4.092A pdb=" N SER C2277 " --> pdb=" O MET C2273 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N SER C2278 " --> pdb=" O SER C2274 " (cutoff:3.500A) Processing helix chain 'C' and resid 2336 through 2347 Processing helix chain 'C' and resid 2349 through 2376 removed outlier: 3.588A pdb=" N THR C2353 " --> pdb=" O GLY C2349 " (cutoff:3.500A) Processing helix chain 'C' and resid 2377 through 2380 Processing helix chain 'C' and resid 2384 through 2406 removed outlier: 4.111A pdb=" N LEU C2388 " --> pdb=" O ARG C2384 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N CYS C2402 " --> pdb=" O TYR C2398 " (cutoff:3.500A) Processing helix chain 'C' and resid 2407 through 2409 No H-bonds generated for 'chain 'C' and resid 2407 through 2409' Processing helix chain 'C' and resid 2410 through 2423 Processing helix chain 'C' and resid 2426 through 2433 removed outlier: 3.634A pdb=" N SER C2433 " --> pdb=" O ASN C2429 " (cutoff:3.500A) Processing helix chain 'C' and resid 2438 through 2462 removed outlier: 4.010A pdb=" N ILE C2442 " --> pdb=" O GLY C2438 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N LEU C2443 " --> pdb=" O ARG C2439 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ALA C2446 " --> pdb=" O ILE C2442 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N TYR C2453 " --> pdb=" O LEU C2449 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N PHE C2455 " --> pdb=" O LEU C2451 " (cutoff:3.500A) Processing helix chain 'C' and resid 2534 through 2544 removed outlier: 3.590A pdb=" N GLY C2542 " --> pdb=" O VAL C2538 " (cutoff:3.500A) Processing helix chain 'C' and resid 2549 through 2553 removed outlier: 3.815A pdb=" N VAL C2552 " --> pdb=" O VAL C2549 " (cutoff:3.500A) Processing helix chain 'C' and resid 2559 through 2609 removed outlier: 4.482A pdb=" N ALA C2564 " --> pdb=" O GLU C2560 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N ALA C2565 " --> pdb=" O PRO C2561 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ILE C2568 " --> pdb=" O ALA C2564 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N TYR C2569 " --> pdb=" O ALA C2565 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N PHE C2586 " --> pdb=" O LEU C2582 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N ILE C2589 " --> pdb=" O ILE C2585 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE C2590 " --> pdb=" O PHE C2586 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LEU C2596 " --> pdb=" O THR C2592 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N SER C2598 " --> pdb=" O ALA C2594 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LYS C2600 " --> pdb=" O LEU C2596 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLU C2605 " --> pdb=" O GLN C2601 " (cutoff:3.500A) Processing helix chain 'C' and resid 2617 through 2624 removed outlier: 3.846A pdb=" N PHE C2621 " --> pdb=" O GLU C2617 " (cutoff:3.500A) Processing helix chain 'C' and resid 2629 through 2635 removed outlier: 3.563A pdb=" N GLU C2635 " --> pdb=" O HIS C2631 " (cutoff:3.500A) Processing helix chain 'C' and resid 2637 through 2647 removed outlier: 3.728A pdb=" N LEU C2642 " --> pdb=" O MET C2638 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N PHE C2644 " --> pdb=" O HIS C2640 " (cutoff:3.500A) Processing helix chain 'C' and resid 2648 through 2650 No H-bonds generated for 'chain 'C' and resid 2648 through 2650' Processing helix chain 'C' and resid 2660 through 2668 removed outlier: 3.817A pdb=" N ALA C2664 " --> pdb=" O GLU C2660 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ARG C2668 " --> pdb=" O ALA C2664 " (cutoff:3.500A) Processing helix chain 'C' and resid 2687 through 2738 removed outlier: 3.755A pdb=" N GLU C2691 " --> pdb=" O ASP C2687 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU C2698 " --> pdb=" O GLU C2694 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLN C2699 " --> pdb=" O LEU C2695 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N GLU C2700 " --> pdb=" O ARG C2696 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N GLU C2718 " --> pdb=" O GLY C2714 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N LEU C2719 " --> pdb=" O GLN C2715 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N LYS C2720 " --> pdb=" O LEU C2716 " (cutoff:3.500A) removed outlier: 4.592A pdb=" N ASP C2721 " --> pdb=" O SER C2717 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N MET C2723 " --> pdb=" O LEU C2719 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN C2729 " --> pdb=" O GLU C2725 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'B' and resid 38 through 39 removed outlier: 3.923A pdb=" N ILE B 27 " --> pdb=" O LEU B 17 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N LEU B 17 " --> pdb=" O ILE B 27 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 38 through 39 removed outlier: 3.923A pdb=" N ILE B 27 " --> pdb=" O LEU B 17 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N LEU B 17 " --> pdb=" O ILE B 27 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LYS B 219 " --> pdb=" O TYR B 18 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLN B 164 " --> pdb=" O VAL B 183 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASN B 185 " --> pdb=" O TYR B 162 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 131 through 133 removed outlier: 3.556A pdb=" N THR B 150 " --> pdb=" O THR B 133 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 193 through 195 Processing sheet with id=AA5, first strand: chain 'B' and resid 238 through 241 removed outlier: 3.998A pdb=" N ASP B 238 " --> pdb=" O VAL B 284 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 369 through 370 Processing sheet with id=AA7, first strand: chain 'A' and resid 38 through 39 removed outlier: 3.923A pdb=" N ILE A 27 " --> pdb=" O LEU A 17 " (cutoff:3.500A) removed outlier: 5.935A pdb=" N LEU A 17 " --> pdb=" O ILE A 27 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 38 through 39 removed outlier: 3.923A pdb=" N ILE A 27 " --> pdb=" O LEU A 17 " (cutoff:3.500A) removed outlier: 5.935A pdb=" N LEU A 17 " --> pdb=" O ILE A 27 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LYS A 219 " --> pdb=" O TYR A 18 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLN A 164 " --> pdb=" O VAL A 183 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ASN A 185 " --> pdb=" O TYR A 162 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 131 through 133 removed outlier: 3.557A pdb=" N THR A 150 " --> pdb=" O THR A 133 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 193 through 195 Processing sheet with id=AB2, first strand: chain 'A' and resid 238 through 241 removed outlier: 3.998A pdb=" N ASP A 238 " --> pdb=" O VAL A 284 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 369 through 370 Processing sheet with id=AB4, first strand: chain 'D' and resid 38 through 39 removed outlier: 3.923A pdb=" N ILE D 27 " --> pdb=" O LEU D 17 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N LEU D 17 " --> pdb=" O ILE D 27 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'D' and resid 38 through 39 removed outlier: 3.923A pdb=" N ILE D 27 " --> pdb=" O LEU D 17 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N LEU D 17 " --> pdb=" O ILE D 27 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LYS D 219 " --> pdb=" O TYR D 18 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLN D 164 " --> pdb=" O VAL D 183 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASN D 185 " --> pdb=" O TYR D 162 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'D' and resid 131 through 133 removed outlier: 3.557A pdb=" N THR D 150 " --> pdb=" O THR D 133 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'D' and resid 193 through 195 Processing sheet with id=AB8, first strand: chain 'D' and resid 238 through 241 removed outlier: 3.999A pdb=" N ASP D 238 " --> pdb=" O VAL D 284 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'D' and resid 369 through 370 Processing sheet with id=AC1, first strand: chain 'C' and resid 38 through 39 removed outlier: 3.924A pdb=" N ILE C 27 " --> pdb=" O LEU C 17 " (cutoff:3.500A) removed outlier: 5.935A pdb=" N LEU C 17 " --> pdb=" O ILE C 27 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'C' and resid 38 through 39 removed outlier: 3.924A pdb=" N ILE C 27 " --> pdb=" O LEU C 17 " (cutoff:3.500A) removed outlier: 5.935A pdb=" N LEU C 17 " --> pdb=" O ILE C 27 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LYS C 219 " --> pdb=" O TYR C 18 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLN C 164 " --> pdb=" O VAL C 183 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASN C 185 " --> pdb=" O TYR C 162 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'C' and resid 131 through 133 removed outlier: 3.557A pdb=" N THR C 150 " --> pdb=" O THR C 133 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'C' and resid 193 through 195 Processing sheet with id=AC5, first strand: chain 'C' and resid 238 through 241 removed outlier: 3.997A pdb=" N ASP C 238 " --> pdb=" O VAL C 284 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'C' and resid 369 through 370 3423 hydrogen bonds defined for protein. 10125 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: 25.97 Time building geometry restraints manager: 14.91 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 10177 1.31 - 1.44: 14057 1.44 - 1.57: 27418 1.57 - 1.71: 96 1.71 - 1.84: 272 Bond restraints: 52020 Sorted by residual: bond pdb=" CA LEU A2336 " pdb=" C LEU A2336 " ideal model delta sigma weight residual 1.521 1.660 -0.140 9.90e-03 1.02e+04 1.99e+02 bond pdb=" CA LEU D2336 " pdb=" C LEU D2336 " ideal model delta sigma weight residual 1.521 1.660 -0.140 9.90e-03 1.02e+04 1.99e+02 bond pdb=" CA LEU B2336 " pdb=" C LEU B2336 " ideal model delta sigma weight residual 1.521 1.660 -0.139 9.90e-03 1.02e+04 1.98e+02 bond pdb=" CA LEU C2336 " pdb=" C LEU C2336 " ideal model delta sigma weight residual 1.521 1.660 -0.139 9.90e-03 1.02e+04 1.98e+02 bond pdb=" CA ARG D 629 " pdb=" C ARG D 629 " ideal model delta sigma weight residual 1.531 1.670 -0.139 1.12e-02 7.97e+03 1.54e+02 ... (remaining 52015 not shown) Histogram of bond angle deviations from ideal: 0.00 - 6.69: 67228 6.69 - 13.39: 903 13.39 - 20.08: 137 20.08 - 26.77: 32 26.77 - 33.46: 12 Bond angle restraints: 68312 Sorted by residual: angle pdb=" N MET B1278 " pdb=" CA MET B1278 " pdb=" C MET B1278 " ideal model delta sigma weight residual 111.82 142.05 -30.23 1.16e+00 7.43e-01 6.79e+02 angle pdb=" N MET D1278 " pdb=" CA MET D1278 " pdb=" C MET D1278 " ideal model delta sigma weight residual 111.82 142.04 -30.22 1.16e+00 7.43e-01 6.79e+02 angle pdb=" N MET C1278 " pdb=" CA MET C1278 " pdb=" C MET C1278 " ideal model delta sigma weight residual 111.82 142.03 -30.21 1.16e+00 7.43e-01 6.78e+02 angle pdb=" N MET A1278 " pdb=" CA MET A1278 " pdb=" C MET A1278 " ideal model delta sigma weight residual 111.82 142.02 -30.20 1.16e+00 7.43e-01 6.78e+02 angle pdb=" N CYS A1415 " pdb=" CA CYS A1415 " pdb=" C CYS A1415 " ideal model delta sigma weight residual 110.35 136.60 -26.25 1.36e+00 5.41e-01 3.73e+02 ... (remaining 68307 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.57: 21813 17.57 - 35.15: 2259 35.15 - 52.72: 708 52.72 - 70.29: 100 70.29 - 87.87: 32 Dihedral angle restraints: 24912 sinusoidal: 8416 harmonic: 16496 Sorted by residual: dihedral pdb=" CA LEU D 393 " pdb=" C LEU D 393 " pdb=" N CYS D 394 " pdb=" CA CYS D 394 " ideal model delta harmonic sigma weight residual -180.00 -92.13 -87.87 0 5.00e+00 4.00e-02 3.09e+02 dihedral pdb=" CA LEU B 393 " pdb=" C LEU B 393 " pdb=" N CYS B 394 " pdb=" CA CYS B 394 " ideal model delta harmonic sigma weight residual -180.00 -92.18 -87.82 0 5.00e+00 4.00e-02 3.08e+02 dihedral pdb=" CA LEU A 393 " pdb=" C LEU A 393 " pdb=" N CYS A 394 " pdb=" CA CYS A 394 " ideal model delta harmonic sigma weight residual -180.00 -92.20 -87.80 0 5.00e+00 4.00e-02 3.08e+02 ... (remaining 24909 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.418: 4980 0.418 - 0.835: 108 0.835 - 1.253: 24 1.253 - 1.671: 8 1.671 - 2.089: 4 Chirality restraints: 5124 Sorted by residual: chirality pdb=" CG LEU D2388 " pdb=" CB LEU D2388 " pdb=" CD1 LEU D2388 " pdb=" CD2 LEU D2388 " both_signs ideal model delta sigma weight residual False -2.59 -0.50 -2.09 2.00e-01 2.50e+01 1.09e+02 chirality pdb=" CG LEU B2388 " pdb=" CB LEU B2388 " pdb=" CD1 LEU B2388 " pdb=" CD2 LEU B2388 " both_signs ideal model delta sigma weight residual False -2.59 -0.50 -2.09 2.00e-01 2.50e+01 1.09e+02 chirality pdb=" CG LEU A2388 " pdb=" CB LEU A2388 " pdb=" CD1 LEU A2388 " pdb=" CD2 LEU A2388 " both_signs ideal model delta sigma weight residual False -2.59 -0.50 -2.09 2.00e-01 2.50e+01 1.09e+02 ... (remaining 5121 not shown) Planarity restraints: 10340 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLY C1057 " -0.093 2.00e-02 2.50e+03 1.72e-01 2.96e+02 pdb=" C GLY C1057 " 0.297 2.00e-02 2.50e+03 pdb=" O GLY C1057 " -0.118 2.00e-02 2.50e+03 pdb=" N ARG C1058 " -0.086 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLY A1057 " -0.093 2.00e-02 2.50e+03 1.72e-01 2.96e+02 pdb=" C GLY A1057 " 0.297 2.00e-02 2.50e+03 pdb=" O GLY A1057 " -0.118 2.00e-02 2.50e+03 pdb=" N ARG A1058 " -0.086 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLY B1057 " -0.093 2.00e-02 2.50e+03 1.72e-01 2.95e+02 pdb=" C GLY B1057 " 0.297 2.00e-02 2.50e+03 pdb=" O GLY B1057 " -0.118 2.00e-02 2.50e+03 pdb=" N ARG B1058 " -0.086 2.00e-02 2.50e+03 ... (remaining 10337 not shown) Histogram of nonbonded interaction distances: 1.08 - 1.84: 217 1.84 - 2.61: 2063 2.61 - 3.37: 76652 3.37 - 4.14: 112765 4.14 - 4.90: 181371 Nonbonded interactions: 373068 Sorted by model distance: nonbonded pdb=" O LEU C2695 " pdb=" CG LEU C2698 " model vdw 1.078 3.470 nonbonded pdb=" O LEU D2695 " pdb=" CG LEU D2698 " model vdw 1.078 3.470 nonbonded pdb=" O LEU B2695 " pdb=" CG LEU B2698 " model vdw 1.078 3.470 nonbonded pdb=" O LEU A2695 " pdb=" CG LEU A2698 " model vdw 1.078 3.470 nonbonded pdb=" CE1 HIS A 392 " pdb=" OG1 THR A 397 " model vdw 1.137 3.260 ... (remaining 373063 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.470 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: 0.060 Extract box with map and model: 1.540 Check model and map are aligned: 0.300 Set scattering table: 0.380 Process input model: 116.120 Find NCS groups from input model: 1.780 Set up NCS constraints: 0.160 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.430 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 123.260 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7067 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 : 0.012 0.140 52020 Z= 0.809 Angle : 2.046 33.464 68312 Z= 1.367 Chirality : 0.165 2.089 5124 Planarity : 0.012 0.228 10340 Dihedral : 15.100 87.866 17136 Min Nonbonded Distance : 1.078 Molprobity Statistics. All-atom Clashscore : 53.92 Ramachandran Plot: Outliers : 1.74 % Allowed : 10.99 % Favored : 87.28 % Rotamer: Outliers : 14.66 % Allowed : 15.72 % Favored : 69.63 % Cbeta Deviations : 4.04 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.86 % 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: -1.58 (0.09), residues: 8528 helix: 0.76 (0.08), residues: 4448 sheet: -3.09 (0.29), residues: 176 loop : -3.31 (0.08), residues: 3904 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.003 TRP A2256 HIS 0.013 0.002 HIS C2192 PHE 0.059 0.005 PHE D2412 TYR 0.071 0.005 TYR B2422 ARG 0.018 0.001 ARG C2423 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2182 residues out of total 7860 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 540 poor density : 1642 time to evaluate : 4.426 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 1 MET cc_start: -0.0199 (ttp) cc_final: -0.1371 (mtp) REVERT: B 5 MET cc_start: -0.0401 (mmt) cc_final: -0.0986 (mmt) REVERT: B 13 ASP cc_start: 0.7473 (t70) cc_final: 0.6831 (t70) REVERT: B 20 GLU cc_start: 0.9190 (tm-30) cc_final: 0.8565 (tm-30) REVERT: B 94 HIS cc_start: 0.9106 (p-80) cc_final: 0.8877 (p-80) REVERT: B 101 LYS cc_start: 0.9686 (ttpt) cc_final: 0.9385 (tmmt) REVERT: B 109 LYS cc_start: 0.9214 (mmpt) cc_final: 0.8913 (mmtt) REVERT: B 126 LEU cc_start: 0.7421 (mm) cc_final: 0.6824 (mm) REVERT: B 128 SER cc_start: 0.9641 (m) cc_final: 0.9145 (p) REVERT: B 130 LYS cc_start: 0.8852 (ttmt) cc_final: 0.8340 (tptt) REVERT: B 136 LYS cc_start: 0.8792 (mtmt) cc_final: 0.8443 (mmmm) REVERT: B 168 LYS cc_start: 0.9535 (mppt) cc_final: 0.9022 (mtmm) REVERT: B 206 CYS cc_start: 0.6823 (t) cc_final: 0.6062 (t) REVERT: B 208 GLU cc_start: 0.9221 (pt0) cc_final: 0.8743 (mp0) REVERT: B 225 LYS cc_start: 0.8497 (mttp) cc_final: 0.7769 (pttp) REVERT: B 233 ILE cc_start: 0.9606 (pt) cc_final: 0.9244 (pt) REVERT: B 276 THR cc_start: 0.8418 (m) cc_final: 0.8115 (t) REVERT: B 282 TRP cc_start: 0.8623 (m100) cc_final: 0.7973 (m100) REVERT: B 368 PHE cc_start: 0.7187 (p90) cc_final: 0.6178 (p90) REVERT: B 384 ARG cc_start: 0.8303 (mmp-170) cc_final: 0.7947 (mmp-170) REVERT: B 386 SER cc_start: 0.8876 (m) cc_final: 0.8657 (p) REVERT: B 424 LYS cc_start: 0.9235 (mppt) cc_final: 0.8597 (tptm) REVERT: B 455 SER cc_start: 0.9635 (t) cc_final: 0.9411 (p) REVERT: B 468 ASN cc_start: 0.9647 (m-40) cc_final: 0.9190 (p0) REVERT: B 471 ARG cc_start: 0.8659 (mpt-90) cc_final: 0.8077 (mtm-85) REVERT: B 510 MET cc_start: 0.9646 (ttp) cc_final: 0.9373 (ttp) REVERT: B 511 ARG cc_start: 0.9164 (tmt170) cc_final: 0.8501 (ttp80) REVERT: B 553 CYS cc_start: 0.9290 (m) cc_final: 0.8885 (p) REVERT: B 583 LYS cc_start: 0.8858 (mttp) cc_final: 0.8574 (mmmm) REVERT: B 2206 GLU cc_start: 0.6799 (mp0) cc_final: 0.6232 (mp0) REVERT: B 2226 ARG cc_start: 0.8985 (OUTLIER) cc_final: 0.8721 (tpp80) REVERT: B 2239 LYS cc_start: 0.9070 (mtmm) cc_final: 0.8460 (mtmt) REVERT: B 2240 ILE cc_start: 0.9063 (OUTLIER) cc_final: 0.8741 (pp) REVERT: B 2248 GLU cc_start: 0.9455 (tt0) cc_final: 0.8981 (tm-30) REVERT: B 2252 ASN cc_start: 0.9656 (m110) cc_final: 0.9279 (m110) REVERT: B 2256 TRP cc_start: 0.9354 (t-100) cc_final: 0.8702 (t-100) REVERT: B 2267 TYR cc_start: 0.9380 (t80) cc_final: 0.8750 (t80) REVERT: B 2336 LEU cc_start: 0.3497 (OUTLIER) cc_final: 0.2723 (tt) REVERT: B 2383 TYR cc_start: 0.8305 (t80) cc_final: 0.7990 (t80) REVERT: B 2409 HIS cc_start: 0.7974 (OUTLIER) cc_final: 0.7189 (p90) REVERT: B 2411 PHE cc_start: 0.9018 (OUTLIER) cc_final: 0.8196 (p90) REVERT: B 2422 TYR cc_start: 0.7191 (OUTLIER) cc_final: 0.6477 (t80) REVERT: B 2423 ARG cc_start: 0.7307 (OUTLIER) cc_final: 0.5781 (ptm-80) REVERT: B 2424 GLU cc_start: 0.8784 (pm20) cc_final: 0.8020 (pm20) REVERT: B 2460 TYR cc_start: 0.8698 (t80) cc_final: 0.8301 (t80) REVERT: B 2532 LEU cc_start: 0.8040 (tm) cc_final: 0.7794 (tm) REVERT: B 2592 THR cc_start: 0.9576 (m) cc_final: 0.9261 (p) REVERT: B 2616 LEU cc_start: 0.8512 (tp) cc_final: 0.8234 (mp) REVERT: B 2620 LYS cc_start: 0.9005 (tttt) cc_final: 0.8572 (tptp) REVERT: B 2622 ASP cc_start: 0.5942 (OUTLIER) cc_final: 0.5605 (t70) REVERT: B 2624 LYS cc_start: 0.7386 (OUTLIER) cc_final: 0.6268 (tptp) REVERT: B 2639 TRP cc_start: 0.8692 (t60) cc_final: 0.8426 (t60) REVERT: B 2678 MET cc_start: 0.8602 (tpt) cc_final: 0.8397 (tpp) REVERT: B 2707 LYS cc_start: 0.9083 (OUTLIER) cc_final: 0.8788 (mtpt) REVERT: B 2720 LYS cc_start: 0.8531 (OUTLIER) cc_final: 0.8252 (pttt) REVERT: A 1 MET cc_start: -0.0079 (ttp) cc_final: -0.1073 (mtp) REVERT: A 5 MET cc_start: -0.0698 (mmt) cc_final: -0.1206 (mmt) REVERT: A 13 ASP cc_start: 0.7420 (t70) cc_final: 0.6794 (t70) REVERT: A 20 GLU cc_start: 0.9102 (tm-30) cc_final: 0.8322 (tm-30) REVERT: A 94 HIS cc_start: 0.9006 (p-80) cc_final: 0.8732 (p-80) REVERT: A 101 LYS cc_start: 0.9704 (ttpt) cc_final: 0.9446 (tmmt) REVERT: A 104 GLU cc_start: 0.9287 (tm-30) cc_final: 0.9038 (tm-30) REVERT: A 109 LYS cc_start: 0.9269 (mmpt) cc_final: 0.8953 (mmtm) REVERT: A 126 LEU cc_start: 0.7506 (mm) cc_final: 0.7162 (mm) REVERT: A 128 SER cc_start: 0.9598 (m) cc_final: 0.8918 (p) REVERT: A 130 LYS cc_start: 0.8858 (ttmt) cc_final: 0.8323 (tptt) REVERT: A 136 LYS cc_start: 0.8710 (mtmt) cc_final: 0.8303 (mmmm) REVERT: A 168 LYS cc_start: 0.9553 (mppt) cc_final: 0.9046 (mtmm) REVERT: A 225 LYS cc_start: 0.8538 (mttp) cc_final: 0.7862 (pttp) REVERT: A 238 ASP cc_start: 0.8922 (m-30) cc_final: 0.8539 (m-30) REVERT: A 276 THR cc_start: 0.8452 (m) cc_final: 0.8212 (t) REVERT: A 282 TRP cc_start: 0.8565 (m100) cc_final: 0.8145 (m100) REVERT: A 384 ARG cc_start: 0.8298 (mmp-170) cc_final: 0.8086 (mmm160) REVERT: A 386 SER cc_start: 0.8819 (m) cc_final: 0.8572 (p) REVERT: A 424 LYS cc_start: 0.9203 (mppt) cc_final: 0.8607 (tptm) REVERT: A 455 SER cc_start: 0.9587 (t) cc_final: 0.9322 (p) REVERT: A 468 ASN cc_start: 0.9548 (m-40) cc_final: 0.9059 (p0) REVERT: A 471 ARG cc_start: 0.8606 (mpt-90) cc_final: 0.8016 (mtm-85) REVERT: A 511 ARG cc_start: 0.9137 (tmt170) cc_final: 0.8571 (ttp80) REVERT: A 517 LYS cc_start: 0.9106 (OUTLIER) cc_final: 0.8831 (mppt) REVERT: A 583 LYS cc_start: 0.8826 (mttp) cc_final: 0.8566 (mmmm) REVERT: A 2197 GLU cc_start: 0.8104 (tp30) cc_final: 0.7902 (tp30) REVERT: A 2232 GLU cc_start: 0.8362 (tp30) cc_final: 0.8099 (tp30) REVERT: A 2239 LYS cc_start: 0.9094 (mtmm) cc_final: 0.8463 (mtmt) REVERT: A 2240 ILE cc_start: 0.9122 (OUTLIER) cc_final: 0.8764 (pp) REVERT: A 2248 GLU cc_start: 0.9450 (tt0) cc_final: 0.9003 (tm-30) REVERT: A 2252 ASN cc_start: 0.9608 (m110) cc_final: 0.9178 (m110) REVERT: A 2256 TRP cc_start: 0.9316 (t-100) cc_final: 0.8637 (t-100) REVERT: A 2336 LEU cc_start: 0.3174 (OUTLIER) cc_final: 0.2383 (tt) REVERT: A 2383 TYR cc_start: 0.8308 (t80) cc_final: 0.8018 (t80) REVERT: A 2409 HIS cc_start: 0.8134 (OUTLIER) cc_final: 0.7326 (p90) REVERT: A 2411 PHE cc_start: 0.8980 (OUTLIER) cc_final: 0.8134 (p90) REVERT: A 2423 ARG cc_start: 0.6910 (OUTLIER) cc_final: 0.5569 (ptm-80) REVERT: A 2424 GLU cc_start: 0.8674 (pm20) cc_final: 0.7840 (pm20) REVERT: A 2460 TYR cc_start: 0.8660 (t80) cc_final: 0.8149 (t80) REVERT: A 2532 LEU cc_start: 0.7981 (tm) cc_final: 0.7694 (tm) REVERT: A 2592 THR cc_start: 0.9511 (m) cc_final: 0.9189 (p) REVERT: A 2620 LYS cc_start: 0.8952 (tttt) cc_final: 0.8483 (tptp) REVERT: A 2622 ASP cc_start: 0.5883 (OUTLIER) cc_final: 0.5554 (t70) REVERT: A 2623 ASN cc_start: 0.8716 (m-40) cc_final: 0.8443 (m-40) REVERT: A 2624 LYS cc_start: 0.7434 (OUTLIER) cc_final: 0.6349 (tptp) REVERT: A 2639 TRP cc_start: 0.8536 (t60) cc_final: 0.8256 (t60) REVERT: A 2678 MET cc_start: 0.8637 (tpt) cc_final: 0.8338 (tpp) REVERT: A 2720 LYS cc_start: 0.8490 (OUTLIER) cc_final: 0.8236 (pttt) REVERT: D 1 MET cc_start: 0.0945 (ttp) cc_final: 0.0548 (ttt) REVERT: D 5 MET cc_start: -0.0449 (mmt) cc_final: -0.1032 (mmt) REVERT: D 13 ASP cc_start: 0.7585 (t70) cc_final: 0.6887 (t70) REVERT: D 20 GLU cc_start: 0.9247 (tm-30) cc_final: 0.8567 (tm-30) REVERT: D 101 LYS cc_start: 0.9658 (ttpt) cc_final: 0.9374 (tmmt) REVERT: D 109 LYS cc_start: 0.9253 (mmpt) cc_final: 0.9043 (mmtm) REVERT: D 126 LEU cc_start: 0.7511 (mm) cc_final: 0.7175 (mm) REVERT: D 128 SER cc_start: 0.9657 (m) cc_final: 0.9212 (p) REVERT: D 130 LYS cc_start: 0.8784 (ttmt) cc_final: 0.8250 (tptt) REVERT: D 136 LYS cc_start: 0.8719 (mtmt) cc_final: 0.8374 (mmmt) REVERT: D 168 LYS cc_start: 0.9549 (mppt) cc_final: 0.9312 (mmtt) REVERT: D 208 GLU cc_start: 0.9164 (pt0) cc_final: 0.8697 (mp0) REVERT: D 225 LYS cc_start: 0.8507 (mttp) cc_final: 0.7824 (pttp) REVERT: D 276 THR cc_start: 0.8415 (m) cc_final: 0.8021 (t) REVERT: D 282 TRP cc_start: 0.8669 (m100) cc_final: 0.8217 (m100) REVERT: D 368 PHE cc_start: 0.7491 (p90) cc_final: 0.7237 (p90) REVERT: D 370 LEU cc_start: 0.8618 (pt) cc_final: 0.8408 (mp) REVERT: D 384 ARG cc_start: 0.8446 (mmp-170) cc_final: 0.8079 (mmm160) REVERT: D 386 SER cc_start: 0.8759 (m) cc_final: 0.8506 (p) REVERT: D 455 SER cc_start: 0.9584 (t) cc_final: 0.9359 (p) REVERT: D 468 ASN cc_start: 0.9590 (m-40) cc_final: 0.9083 (p0) REVERT: D 471 ARG cc_start: 0.8772 (mpt-90) cc_final: 0.8213 (mtm-85) REVERT: D 472 SER cc_start: 0.9470 (t) cc_final: 0.9083 (m) REVERT: D 508 LYS cc_start: 0.8647 (tptt) cc_final: 0.8043 (tttp) REVERT: D 511 ARG cc_start: 0.9145 (tmt170) cc_final: 0.8828 (ttp80) REVERT: D 512 GLU cc_start: 0.8647 (tm-30) cc_final: 0.8291 (pp20) REVERT: D 553 CYS cc_start: 0.9400 (m) cc_final: 0.8996 (m) REVERT: D 557 TYR cc_start: 0.8228 (m-80) cc_final: 0.7458 (m-80) REVERT: D 570 ASN cc_start: 0.7156 (m-40) cc_final: 0.6832 (m110) REVERT: D 583 LYS cc_start: 0.8735 (mttp) cc_final: 0.8445 (mmmm) REVERT: D 2226 ARG cc_start: 0.9054 (OUTLIER) cc_final: 0.8758 (tpp80) REVERT: D 2230 THR cc_start: 0.8384 (p) cc_final: 0.8139 (p) REVERT: D 2239 LYS cc_start: 0.9151 (mtmm) cc_final: 0.8354 (mtmt) REVERT: D 2240 ILE cc_start: 0.9011 (OUTLIER) cc_final: 0.8599 (pp) REVERT: D 2248 GLU cc_start: 0.9359 (tt0) cc_final: 0.8832 (tm-30) REVERT: D 2252 ASN cc_start: 0.9657 (m110) cc_final: 0.9283 (m110) REVERT: D 2256 TRP cc_start: 0.9256 (t-100) cc_final: 0.8716 (t-100) REVERT: D 2295 TYR cc_start: 0.8824 (t80) cc_final: 0.8203 (t80) REVERT: D 2336 LEU cc_start: 0.3179 (OUTLIER) cc_final: 0.2404 (tt) REVERT: D 2357 LEU cc_start: 0.9264 (OUTLIER) cc_final: 0.8996 (mm) REVERT: D 2383 TYR cc_start: 0.8320 (t80) cc_final: 0.8026 (t80) REVERT: D 2408 VAL cc_start: 0.6034 (p) cc_final: 0.5422 (m) REVERT: D 2411 PHE cc_start: 0.8818 (OUTLIER) cc_final: 0.8112 (p90) REVERT: D 2423 ARG cc_start: 0.7169 (OUTLIER) cc_final: 0.6111 (ppt170) REVERT: D 2460 TYR cc_start: 0.8797 (t80) cc_final: 0.8494 (t80) REVERT: D 2532 LEU cc_start: 0.7975 (tm) cc_final: 0.7651 (tm) REVERT: D 2592 THR cc_start: 0.9507 (m) cc_final: 0.9238 (p) REVERT: D 2601 GLN cc_start: 0.9078 (pp30) cc_final: 0.8750 (pp30) REVERT: D 2616 LEU cc_start: 0.8767 (tp) cc_final: 0.8479 (mp) REVERT: D 2620 LYS cc_start: 0.8971 (tttt) cc_final: 0.8478 (tptp) REVERT: D 2622 ASP cc_start: 0.5821 (OUTLIER) cc_final: 0.5373 (t70) REVERT: D 2624 LYS cc_start: 0.7732 (OUTLIER) cc_final: 0.6490 (tppt) REVERT: D 2666 MET cc_start: 0.8843 (tmt) cc_final: 0.8569 (tmm) REVERT: D 2720 LYS cc_start: 0.8445 (OUTLIER) cc_final: 0.8125 (pttt) REVERT: C 1 MET cc_start: 0.0442 (ttp) cc_final: -0.1257 (mtp) REVERT: C 5 MET cc_start: -0.0437 (mmt) cc_final: -0.0920 (mmt) REVERT: C 13 ASP cc_start: 0.7351 (t70) cc_final: 0.6721 (t70) REVERT: C 20 GLU cc_start: 0.9091 (tm-30) cc_final: 0.8288 (tm-30) REVERT: C 23 THR cc_start: 0.8868 (m) cc_final: 0.8589 (p) REVERT: C 35 ASP cc_start: 0.8112 (t0) cc_final: 0.7882 (t0) REVERT: C 52 LYS cc_start: 0.9217 (mppt) cc_final: 0.8976 (mmmt) REVERT: C 62 PRO cc_start: 0.8973 (Cg_exo) cc_final: 0.8767 (Cg_endo) REVERT: C 94 HIS cc_start: 0.9111 (p-80) cc_final: 0.8852 (p-80) REVERT: C 101 LYS cc_start: 0.9657 (ttpt) cc_final: 0.9405 (tmmt) REVERT: C 106 GLU cc_start: 0.9427 (mm-30) cc_final: 0.9148 (tp30) REVERT: C 126 LEU cc_start: 0.7448 (mm) cc_final: 0.7148 (mm) REVERT: C 128 SER cc_start: 0.9616 (m) cc_final: 0.9032 (p) REVERT: C 130 LYS cc_start: 0.8888 (ttmt) cc_final: 0.8399 (tptt) REVERT: C 136 LYS cc_start: 0.8773 (mtmt) cc_final: 0.8438 (mmmm) REVERT: C 168 LYS cc_start: 0.9588 (mppt) cc_final: 0.9129 (mtmm) REVERT: C 181 LYS cc_start: 0.7756 (ptmt) cc_final: 0.7534 (ptpp) REVERT: C 225 LYS cc_start: 0.8581 (mttp) cc_final: 0.7862 (pttp) REVERT: C 233 ILE cc_start: 0.9537 (pt) cc_final: 0.9184 (pt) REVERT: C 282 TRP cc_start: 0.8668 (m100) cc_final: 0.8293 (m100) REVERT: C 384 ARG cc_start: 0.8371 (mmp-170) cc_final: 0.8037 (mmp-170) REVERT: C 386 SER cc_start: 0.8891 (m) cc_final: 0.8676 (p) REVERT: C 424 LYS cc_start: 0.9250 (mppt) cc_final: 0.8625 (tttm) REVERT: C 455 SER cc_start: 0.9653 (t) cc_final: 0.9432 (p) REVERT: C 468 ASN cc_start: 0.9627 (m-40) cc_final: 0.9151 (p0) REVERT: C 471 ARG cc_start: 0.8632 (mpt-90) cc_final: 0.8093 (mtm-85) REVERT: C 472 SER cc_start: 0.9390 (t) cc_final: 0.9073 (p) REVERT: C 511 ARG cc_start: 0.9167 (tmt170) cc_final: 0.8192 (ttp80) REVERT: C 573 TYR cc_start: 0.9059 (m-10) cc_final: 0.8720 (m-80) REVERT: C 583 LYS cc_start: 0.8968 (mttp) cc_final: 0.8651 (mmmm) REVERT: C 2187 GLU cc_start: 0.9571 (OUTLIER) cc_final: 0.9264 (mt-10) REVERT: C 2206 GLU cc_start: 0.6801 (mp0) cc_final: 0.6291 (mp0) REVERT: C 2232 GLU cc_start: 0.8290 (tp30) cc_final: 0.7997 (tp30) REVERT: C 2239 LYS cc_start: 0.9114 (mtmm) cc_final: 0.8476 (mtmt) REVERT: C 2240 ILE cc_start: 0.9152 (OUTLIER) cc_final: 0.8812 (pp) REVERT: C 2248 GLU cc_start: 0.9464 (tt0) cc_final: 0.9006 (tm-30) REVERT: C 2252 ASN cc_start: 0.9623 (m110) cc_final: 0.9185 (m110) REVERT: C 2256 TRP cc_start: 0.9243 (t-100) cc_final: 0.8637 (t-100) REVERT: C 2336 LEU cc_start: 0.3180 (OUTLIER) cc_final: 0.2386 (tt) REVERT: C 2383 TYR cc_start: 0.8257 (t80) cc_final: 0.7915 (t80) REVERT: C 2408 VAL cc_start: 0.6304 (p) cc_final: 0.5570 (m) REVERT: C 2409 HIS cc_start: 0.8027 (OUTLIER) cc_final: 0.7397 (p90) REVERT: C 2411 PHE cc_start: 0.8839 (OUTLIER) cc_final: 0.8085 (p90) REVERT: C 2423 ARG cc_start: 0.7055 (OUTLIER) cc_final: 0.5783 (ptm-80) REVERT: C 2424 GLU cc_start: 0.8687 (pm20) cc_final: 0.7877 (pm20) REVERT: C 2460 TYR cc_start: 0.8703 (t80) cc_final: 0.8404 (t80) REVERT: C 2532 LEU cc_start: 0.7956 (tm) cc_final: 0.7658 (tm) REVERT: C 2592 THR cc_start: 0.9501 (m) cc_final: 0.9194 (p) REVERT: C 2601 GLN cc_start: 0.8975 (pp30) cc_final: 0.8689 (pp30) REVERT: C 2616 LEU cc_start: 0.8653 (tp) cc_final: 0.8418 (mp) REVERT: C 2620 LYS cc_start: 0.9022 (tttt) cc_final: 0.8543 (tptp) REVERT: C 2622 ASP cc_start: 0.5678 (OUTLIER) cc_final: 0.5287 (t70) REVERT: C 2624 LYS cc_start: 0.8019 (OUTLIER) cc_final: 0.7337 (tptp) REVERT: C 2666 MET cc_start: 0.8864 (tmt) cc_final: 0.8618 (tmm) REVERT: C 2671 ASN cc_start: 0.9487 (p0) cc_final: 0.9277 (p0) REVERT: C 2678 MET cc_start: 0.8656 (tpt) cc_final: 0.8385 (tpp) REVERT: C 2707 LYS cc_start: 0.9185 (OUTLIER) cc_final: 0.8984 (mtmt) REVERT: C 2720 LYS cc_start: 0.8665 (OUTLIER) cc_final: 0.8449 (pttt) REVERT: C 2725 GLU cc_start: 0.9136 (tm-30) cc_final: 0.8930 (tm-30) outliers start: 540 outliers final: 328 residues processed: 1972 average time/residue: 0.5010 time to fit residues: 1623.3826 Evaluate side-chains 1654 residues out of total 7860 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 367 poor density : 1287 time to evaluate : 4.437 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 64 ASN Chi-restraints excluded: chain B residue 69 GLN Chi-restraints excluded: chain B residue 70 LYS Chi-restraints excluded: chain B residue 74 LYS Chi-restraints excluded: chain B residue 392 HIS Chi-restraints excluded: chain B residue 397 THR Chi-restraints excluded: chain B residue 514 ASN Chi-restraints excluded: chain B residue 516 LEU Chi-restraints excluded: chain B residue 517 LYS Chi-restraints excluded: chain B residue 522 LEU Chi-restraints excluded: chain B residue 523 LEU Chi-restraints excluded: chain B residue 524 GLN Chi-restraints excluded: chain B residue 529 ASP Chi-restraints excluded: chain B residue 2189 TYR Chi-restraints excluded: chain B residue 2191 LYS Chi-restraints excluded: chain B residue 2193 THR Chi-restraints excluded: chain B residue 2195 GLN Chi-restraints excluded: chain B residue 2203 ARG Chi-restraints excluded: chain B residue 2216 CYS Chi-restraints excluded: chain B residue 2217 GLU Chi-restraints excluded: chain B residue 2221 LYS Chi-restraints excluded: chain B residue 2222 GLU Chi-restraints excluded: chain B residue 2226 ARG Chi-restraints excluded: chain B residue 2227 ILE Chi-restraints excluded: chain B residue 2240 ILE Chi-restraints excluded: chain B residue 2244 PHE Chi-restraints excluded: chain B residue 2245 LEU Chi-restraints excluded: chain B residue 2249 ASP Chi-restraints excluded: chain B residue 2253 GLU Chi-restraints excluded: chain B residue 2268 TRP Chi-restraints excluded: chain B residue 2273 MET Chi-restraints excluded: chain B residue 2275 PHE Chi-restraints excluded: chain B residue 2276 TRP Chi-restraints excluded: chain B residue 2280 SER Chi-restraints excluded: chain B residue 2288 ASN Chi-restraints excluded: chain B residue 2289 LEU Chi-restraints excluded: chain B residue 2290 LEU Chi-restraints excluded: chain B residue 2294 PHE Chi-restraints excluded: chain B residue 2336 LEU Chi-restraints excluded: chain B residue 2337 ILE Chi-restraints excluded: chain B residue 2344 LEU Chi-restraints excluded: chain B residue 2346 PHE Chi-restraints excluded: chain B residue 2351 GLN Chi-restraints excluded: chain B residue 2353 THR Chi-restraints excluded: chain B residue 2357 LEU Chi-restraints excluded: chain B residue 2361 ASN Chi-restraints excluded: chain B residue 2365 LYS Chi-restraints excluded: chain B residue 2369 LEU Chi-restraints excluded: chain B residue 2371 SER Chi-restraints excluded: chain B residue 2387 VAL Chi-restraints excluded: chain B residue 2388 LEU Chi-restraints excluded: chain B residue 2399 LEU Chi-restraints excluded: chain B residue 2400 LEU Chi-restraints excluded: chain B residue 2409 HIS Chi-restraints excluded: chain B residue 2411 PHE Chi-restraints excluded: chain B residue 2417 LEU Chi-restraints excluded: chain B residue 2420 LEU Chi-restraints excluded: chain B residue 2421 VAL Chi-restraints excluded: chain B residue 2422 TYR Chi-restraints excluded: chain B residue 2423 ARG Chi-restraints excluded: chain B residue 2443 LEU Chi-restraints excluded: chain B residue 2454 LEU Chi-restraints excluded: chain B residue 2456 SER Chi-restraints excluded: chain B residue 2457 ILE Chi-restraints excluded: chain B residue 2536 VAL Chi-restraints excluded: chain B residue 2539 LEU Chi-restraints excluded: chain B residue 2551 ASP Chi-restraints excluded: chain B residue 2566 ARG Chi-restraints excluded: chain B residue 2571 LEU Chi-restraints excluded: chain B residue 2572 LEU Chi-restraints excluded: chain B residue 2576 MET Chi-restraints excluded: chain B residue 2578 ILE Chi-restraints excluded: chain B residue 2599 GLU Chi-restraints excluded: chain B residue 2606 ILE Chi-restraints excluded: chain B residue 2622 ASP Chi-restraints excluded: chain B residue 2624 LYS Chi-restraints excluded: chain B residue 2630 GLU Chi-restraints excluded: chain B residue 2665 GLU Chi-restraints excluded: chain B residue 2672 LEU Chi-restraints excluded: chain B residue 2695 LEU Chi-restraints excluded: chain B residue 2698 LEU Chi-restraints excluded: chain B residue 2699 GLN Chi-restraints excluded: chain B residue 2705 THR Chi-restraints excluded: chain B residue 2707 LYS Chi-restraints excluded: chain B residue 2712 LEU Chi-restraints excluded: chain B residue 2716 LEU Chi-restraints excluded: chain B residue 2720 LYS Chi-restraints excluded: chain B residue 2721 ASP Chi-restraints excluded: chain B residue 2722 GLN Chi-restraints excluded: chain B residue 2723 MET Chi-restraints excluded: chain B residue 2730 LYS Chi-restraints excluded: chain B residue 2733 ILE Chi-restraints excluded: chain B residue 2735 LEU Chi-restraints excluded: chain A residue 64 ASN Chi-restraints excluded: chain A residue 69 GLN Chi-restraints excluded: chain A residue 70 LYS Chi-restraints excluded: chain A residue 74 LYS Chi-restraints excluded: chain A residue 392 HIS Chi-restraints excluded: chain A residue 397 THR Chi-restraints excluded: chain A residue 514 ASN Chi-restraints excluded: chain A residue 516 LEU Chi-restraints excluded: chain A residue 517 LYS Chi-restraints excluded: chain A residue 522 LEU Chi-restraints excluded: chain A residue 523 LEU Chi-restraints excluded: chain A residue 524 GLN Chi-restraints excluded: chain A residue 529 ASP Chi-restraints excluded: chain A residue 2186 LEU Chi-restraints excluded: chain A residue 2189 TYR Chi-restraints excluded: chain A residue 2191 LYS Chi-restraints excluded: chain A residue 2193 THR Chi-restraints excluded: chain A residue 2195 GLN Chi-restraints excluded: chain A residue 2203 ARG Chi-restraints excluded: chain A residue 2216 CYS Chi-restraints excluded: chain A residue 2217 GLU Chi-restraints excluded: chain A residue 2221 LYS Chi-restraints excluded: chain A residue 2227 ILE Chi-restraints excluded: chain A residue 2240 ILE Chi-restraints excluded: chain A residue 2244 PHE Chi-restraints excluded: chain A residue 2245 LEU Chi-restraints excluded: chain A residue 2249 ASP Chi-restraints excluded: chain A residue 2253 GLU Chi-restraints excluded: chain A residue 2268 TRP Chi-restraints excluded: chain A residue 2273 MET Chi-restraints excluded: chain A residue 2275 PHE Chi-restraints excluded: chain A residue 2276 TRP Chi-restraints excluded: chain A residue 2280 SER Chi-restraints excluded: chain A residue 2288 ASN Chi-restraints excluded: chain A residue 2289 LEU Chi-restraints excluded: chain A residue 2290 LEU Chi-restraints excluded: chain A residue 2294 PHE Chi-restraints excluded: chain A residue 2336 LEU Chi-restraints excluded: chain A residue 2337 ILE Chi-restraints excluded: chain A residue 2346 PHE Chi-restraints excluded: chain A residue 2353 THR Chi-restraints excluded: chain A residue 2357 LEU Chi-restraints excluded: chain A residue 2361 ASN Chi-restraints excluded: chain A residue 2365 LYS Chi-restraints excluded: chain A residue 2369 LEU Chi-restraints excluded: chain A residue 2371 SER Chi-restraints excluded: chain A residue 2387 VAL Chi-restraints excluded: chain A residue 2388 LEU Chi-restraints excluded: chain A residue 2399 LEU Chi-restraints excluded: chain A residue 2400 LEU Chi-restraints excluded: chain A residue 2409 HIS Chi-restraints excluded: chain A residue 2411 PHE Chi-restraints excluded: chain A residue 2417 LEU Chi-restraints excluded: chain A residue 2420 LEU Chi-restraints excluded: chain A residue 2421 VAL Chi-restraints excluded: chain A residue 2422 TYR Chi-restraints excluded: chain A residue 2423 ARG Chi-restraints excluded: chain A residue 2443 LEU Chi-restraints excluded: chain A residue 2454 LEU Chi-restraints excluded: chain A residue 2456 SER Chi-restraints excluded: chain A residue 2529 GLU Chi-restraints excluded: chain A residue 2536 VAL Chi-restraints excluded: chain A residue 2539 LEU Chi-restraints excluded: chain A residue 2551 ASP Chi-restraints excluded: chain A residue 2566 ARG Chi-restraints excluded: chain A residue 2571 LEU Chi-restraints excluded: chain A residue 2572 LEU Chi-restraints excluded: chain A residue 2576 MET Chi-restraints excluded: chain A residue 2578 ILE Chi-restraints excluded: chain A residue 2585 ILE Chi-restraints excluded: chain A residue 2596 LEU Chi-restraints excluded: chain A residue 2599 GLU Chi-restraints excluded: chain A residue 2606 ILE Chi-restraints excluded: chain A residue 2622 ASP Chi-restraints excluded: chain A residue 2624 LYS Chi-restraints excluded: chain A residue 2630 GLU Chi-restraints excluded: chain A residue 2665 GLU Chi-restraints excluded: chain A residue 2672 LEU Chi-restraints excluded: chain A residue 2695 LEU Chi-restraints excluded: chain A residue 2698 LEU Chi-restraints excluded: chain A residue 2705 THR Chi-restraints excluded: chain A residue 2712 LEU Chi-restraints excluded: chain A residue 2716 LEU Chi-restraints excluded: chain A residue 2720 LYS Chi-restraints excluded: chain A residue 2721 ASP Chi-restraints excluded: chain A residue 2722 GLN Chi-restraints excluded: chain A residue 2730 LYS Chi-restraints excluded: chain A residue 2733 ILE Chi-restraints excluded: chain D residue 64 ASN Chi-restraints excluded: chain D residue 69 GLN Chi-restraints excluded: chain D residue 70 LYS Chi-restraints excluded: chain D residue 74 LYS Chi-restraints excluded: chain D residue 392 HIS Chi-restraints excluded: chain D residue 397 THR Chi-restraints excluded: chain D residue 514 ASN Chi-restraints excluded: chain D residue 515 ILE Chi-restraints excluded: chain D residue 516 LEU Chi-restraints excluded: chain D residue 517 LYS Chi-restraints excluded: chain D residue 522 LEU Chi-restraints excluded: chain D residue 523 LEU Chi-restraints excluded: chain D residue 524 GLN Chi-restraints excluded: chain D residue 529 ASP Chi-restraints excluded: chain D residue 2186 LEU Chi-restraints excluded: chain D residue 2189 TYR Chi-restraints excluded: chain D residue 2191 LYS Chi-restraints excluded: chain D residue 2193 THR Chi-restraints excluded: chain D residue 2195 GLN Chi-restraints excluded: chain D residue 2203 ARG Chi-restraints excluded: chain D residue 2216 CYS Chi-restraints excluded: chain D residue 2217 GLU Chi-restraints excluded: chain D residue 2221 LYS Chi-restraints excluded: chain D residue 2226 ARG Chi-restraints excluded: chain D residue 2227 ILE Chi-restraints excluded: chain D residue 2240 ILE Chi-restraints excluded: chain D residue 2244 PHE Chi-restraints excluded: chain D residue 2245 LEU Chi-restraints excluded: chain D residue 2249 ASP Chi-restraints excluded: chain D residue 2253 GLU Chi-restraints excluded: chain D residue 2268 TRP Chi-restraints excluded: chain D residue 2273 MET Chi-restraints excluded: chain D residue 2275 PHE Chi-restraints excluded: chain D residue 2276 TRP Chi-restraints excluded: chain D residue 2280 SER Chi-restraints excluded: chain D residue 2289 LEU Chi-restraints excluded: chain D residue 2290 LEU Chi-restraints excluded: chain D residue 2294 PHE Chi-restraints excluded: chain D residue 2336 LEU Chi-restraints excluded: chain D residue 2337 ILE Chi-restraints excluded: chain D residue 2346 PHE Chi-restraints excluded: chain D residue 2351 GLN Chi-restraints excluded: chain D residue 2353 THR Chi-restraints excluded: chain D residue 2357 LEU Chi-restraints excluded: chain D residue 2361 ASN Chi-restraints excluded: chain D residue 2365 LYS Chi-restraints excluded: chain D residue 2369 LEU Chi-restraints excluded: chain D residue 2371 SER Chi-restraints excluded: chain D residue 2387 VAL Chi-restraints excluded: chain D residue 2388 LEU Chi-restraints excluded: chain D residue 2399 LEU Chi-restraints excluded: chain D residue 2409 HIS Chi-restraints excluded: chain D residue 2411 PHE Chi-restraints excluded: chain D residue 2417 LEU Chi-restraints excluded: chain D residue 2420 LEU Chi-restraints excluded: chain D residue 2421 VAL Chi-restraints excluded: chain D residue 2422 TYR Chi-restraints excluded: chain D residue 2423 ARG Chi-restraints excluded: chain D residue 2443 LEU Chi-restraints excluded: chain D residue 2454 LEU Chi-restraints excluded: chain D residue 2456 SER Chi-restraints excluded: chain D residue 2457 ILE Chi-restraints excluded: chain D residue 2468 ILE Chi-restraints excluded: chain D residue 2536 VAL Chi-restraints excluded: chain D residue 2539 LEU Chi-restraints excluded: chain D residue 2566 ARG Chi-restraints excluded: chain D residue 2571 LEU Chi-restraints excluded: chain D residue 2572 LEU Chi-restraints excluded: chain D residue 2578 ILE Chi-restraints excluded: chain D residue 2596 LEU Chi-restraints excluded: chain D residue 2599 GLU Chi-restraints excluded: chain D residue 2606 ILE Chi-restraints excluded: chain D residue 2621 PHE Chi-restraints excluded: chain D residue 2622 ASP Chi-restraints excluded: chain D residue 2624 LYS Chi-restraints excluded: chain D residue 2630 GLU Chi-restraints excluded: chain D residue 2665 GLU Chi-restraints excluded: chain D residue 2672 LEU Chi-restraints excluded: chain D residue 2695 LEU Chi-restraints excluded: chain D residue 2698 LEU Chi-restraints excluded: chain D residue 2699 GLN Chi-restraints excluded: chain D residue 2705 THR Chi-restraints excluded: chain D residue 2712 LEU Chi-restraints excluded: chain D residue 2716 LEU Chi-restraints excluded: chain D residue 2720 LYS Chi-restraints excluded: chain D residue 2721 ASP Chi-restraints excluded: chain D residue 2722 GLN Chi-restraints excluded: chain D residue 2730 LYS Chi-restraints excluded: chain D residue 2733 ILE Chi-restraints excluded: chain D residue 2735 LEU Chi-restraints excluded: chain C residue 64 ASN Chi-restraints excluded: chain C residue 69 GLN Chi-restraints excluded: chain C residue 70 LYS Chi-restraints excluded: chain C residue 74 LYS Chi-restraints excluded: chain C residue 392 HIS Chi-restraints excluded: chain C residue 397 THR Chi-restraints excluded: chain C residue 514 ASN Chi-restraints excluded: chain C residue 516 LEU Chi-restraints excluded: chain C residue 517 LYS Chi-restraints excluded: chain C residue 522 LEU Chi-restraints excluded: chain C residue 523 LEU Chi-restraints excluded: chain C residue 524 GLN Chi-restraints excluded: chain C residue 529 ASP Chi-restraints excluded: chain C residue 2186 LEU Chi-restraints excluded: chain C residue 2187 GLU Chi-restraints excluded: chain C residue 2189 TYR Chi-restraints excluded: chain C residue 2191 LYS Chi-restraints excluded: chain C residue 2193 THR Chi-restraints excluded: chain C residue 2195 GLN Chi-restraints excluded: chain C residue 2203 ARG Chi-restraints excluded: chain C residue 2216 CYS Chi-restraints excluded: chain C residue 2217 GLU Chi-restraints excluded: chain C residue 2221 LYS Chi-restraints excluded: chain C residue 2227 ILE Chi-restraints excluded: chain C residue 2240 ILE Chi-restraints excluded: chain C residue 2244 PHE Chi-restraints excluded: chain C residue 2245 LEU Chi-restraints excluded: chain C residue 2249 ASP Chi-restraints excluded: chain C residue 2253 GLU Chi-restraints excluded: chain C residue 2268 TRP Chi-restraints excluded: chain C residue 2273 MET Chi-restraints excluded: chain C residue 2275 PHE Chi-restraints excluded: chain C residue 2276 TRP Chi-restraints excluded: chain C residue 2280 SER Chi-restraints excluded: chain C residue 2288 ASN Chi-restraints excluded: chain C residue 2289 LEU Chi-restraints excluded: chain C residue 2290 LEU Chi-restraints excluded: chain C residue 2294 PHE Chi-restraints excluded: chain C residue 2336 LEU Chi-restraints excluded: chain C residue 2337 ILE Chi-restraints excluded: chain C residue 2344 LEU Chi-restraints excluded: chain C residue 2346 PHE Chi-restraints excluded: chain C residue 2351 GLN Chi-restraints excluded: chain C residue 2353 THR Chi-restraints excluded: chain C residue 2357 LEU Chi-restraints excluded: chain C residue 2361 ASN Chi-restraints excluded: chain C residue 2365 LYS Chi-restraints excluded: chain C residue 2369 LEU Chi-restraints excluded: chain C residue 2371 SER Chi-restraints excluded: chain C residue 2387 VAL Chi-restraints excluded: chain C residue 2388 LEU Chi-restraints excluded: chain C residue 2399 LEU Chi-restraints excluded: chain C residue 2409 HIS Chi-restraints excluded: chain C residue 2411 PHE Chi-restraints excluded: chain C residue 2417 LEU Chi-restraints excluded: chain C residue 2419 ASP Chi-restraints excluded: chain C residue 2420 LEU Chi-restraints excluded: chain C residue 2421 VAL Chi-restraints excluded: chain C residue 2422 TYR Chi-restraints excluded: chain C residue 2423 ARG Chi-restraints excluded: chain C residue 2443 LEU Chi-restraints excluded: chain C residue 2454 LEU Chi-restraints excluded: chain C residue 2456 SER Chi-restraints excluded: chain C residue 2457 ILE Chi-restraints excluded: chain C residue 2468 ILE Chi-restraints excluded: chain C residue 2536 VAL Chi-restraints excluded: chain C residue 2539 LEU Chi-restraints excluded: chain C residue 2551 ASP Chi-restraints excluded: chain C residue 2566 ARG Chi-restraints excluded: chain C residue 2571 LEU Chi-restraints excluded: chain C residue 2572 LEU Chi-restraints excluded: chain C residue 2576 MET Chi-restraints excluded: chain C residue 2578 ILE Chi-restraints excluded: chain C residue 2585 ILE Chi-restraints excluded: chain C residue 2596 LEU Chi-restraints excluded: chain C residue 2599 GLU Chi-restraints excluded: chain C residue 2606 ILE Chi-restraints excluded: chain C residue 2622 ASP Chi-restraints excluded: chain C residue 2624 LYS Chi-restraints excluded: chain C residue 2630 GLU Chi-restraints excluded: chain C residue 2665 GLU Chi-restraints excluded: chain C residue 2672 LEU Chi-restraints excluded: chain C residue 2695 LEU Chi-restraints excluded: chain C residue 2698 LEU Chi-restraints excluded: chain C residue 2699 GLN Chi-restraints excluded: chain C residue 2705 THR Chi-restraints excluded: chain C residue 2707 LYS Chi-restraints excluded: chain C residue 2712 LEU Chi-restraints excluded: chain C residue 2716 LEU Chi-restraints excluded: chain C residue 2720 LYS Chi-restraints excluded: chain C residue 2721 ASP Chi-restraints excluded: chain C residue 2722 GLN Chi-restraints excluded: chain C residue 2723 MET Chi-restraints excluded: chain C residue 2730 LYS Chi-restraints excluded: chain C residue 2733 ILE Chi-restraints excluded: chain C residue 2735 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 868 random chunks: chunk 732 optimal weight: 8.9990 chunk 657 optimal weight: 8.9990 chunk 365 optimal weight: 6.9990 chunk 224 optimal weight: 5.9990 chunk 443 optimal weight: 2.9990 chunk 351 optimal weight: 10.0000 chunk 680 optimal weight: 0.0980 chunk 263 optimal weight: 2.9990 chunk 413 optimal weight: 0.8980 chunk 506 optimal weight: 50.0000 chunk 788 optimal weight: 7.9990 overall best weight: 2.5986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 40 GLN B 94 HIS B 198 HIS B 392 HIS B 570 ASN B 571 GLN B2252 ASN B2255 ASN ** B2263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2361 ASN B2722 GLN A 40 GLN A 94 HIS A 122 GLN A 198 HIS A 289 HIS ** A 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 403 ASN A 570 ASN ** A 571 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2252 ASN A2255 ASN ** A2263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2361 ASN A2693 ASN ** A2699 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2722 GLN ** A2731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 40 GLN D 94 HIS D 122 GLN D 198 HIS D 392 HIS D 571 GLN ** D2252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2699 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D2722 GLN C 40 GLN C 94 HIS C 198 HIS C 289 HIS C 300 ASN C 392 HIS C 403 ASN C 571 GLN ** C2252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C2361 ASN ** C2693 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2699 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7073 moved from start: 0.3559 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 52020 Z= 0.283 Angle : 0.903 14.362 68312 Z= 0.486 Chirality : 0.056 0.300 5124 Planarity : 0.005 0.073 10340 Dihedral : 11.696 83.559 9792 Min Nonbonded Distance : 2.491 Molprobity Statistics. All-atom Clashscore : 18.61 Ramachandran Plot: Outliers : 0.39 % Allowed : 9.92 % Favored : 89.69 % Rotamer: Outliers : 11.56 % Allowed : 25.16 % Favored : 63.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.31 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.00 (0.09), residues: 8528 helix: 0.18 (0.07), residues: 5016 sheet: -1.46 (0.38), residues: 168 loop : -3.84 (0.09), residues: 3344 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP B 218 HIS 0.009 0.002 HIS B 194 PHE 0.036 0.003 PHE D 520 TYR 0.034 0.003 TYR C 557 ARG 0.012 0.001 ARG A2618 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1817 residues out of total 7860 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 426 poor density : 1391 time to evaluate : 4.443 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 1 MET cc_start: -0.0530 (ttp) cc_final: -0.2425 (mtp) REVERT: B 5 MET cc_start: -0.0509 (mmt) cc_final: -0.1079 (mmt) REVERT: B 13 ASP cc_start: 0.7345 (t70) cc_final: 0.6306 (t70) REVERT: B 20 GLU cc_start: 0.9386 (tm-30) cc_final: 0.8917 (tm-30) REVERT: B 106 GLU cc_start: 0.9588 (tp30) cc_final: 0.9364 (tp30) REVERT: B 108 ARG cc_start: 0.8438 (ttp-110) cc_final: 0.8168 (ttp-110) REVERT: B 126 LEU cc_start: 0.7608 (mm) cc_final: 0.7052 (mm) REVERT: B 130 LYS cc_start: 0.8745 (ttmt) cc_final: 0.7876 (tptt) REVERT: B 136 LYS cc_start: 0.8799 (mtmt) cc_final: 0.8498 (mmmt) REVERT: B 168 LYS cc_start: 0.9508 (mppt) cc_final: 0.9105 (mtmm) REVERT: B 218 TRP cc_start: 0.7864 (m-10) cc_final: 0.7130 (m-10) REVERT: B 225 LYS cc_start: 0.8271 (mttp) cc_final: 0.7873 (pttp) REVERT: B 276 THR cc_start: 0.8319 (m) cc_final: 0.7612 (t) REVERT: B 282 TRP cc_start: 0.8597 (m100) cc_final: 0.8036 (m100) REVERT: B 367 ILE cc_start: 0.8796 (OUTLIER) cc_final: 0.8567 (mp) REVERT: B 415 MET cc_start: 0.4126 (tmm) cc_final: 0.3570 (mmm) REVERT: B 441 ARG cc_start: 0.8925 (ptm160) cc_final: 0.8665 (ptm-80) REVERT: B 468 ASN cc_start: 0.9709 (m-40) cc_final: 0.9117 (p0) REVERT: B 471 ARG cc_start: 0.8663 (mpt-90) cc_final: 0.8344 (mtt180) REVERT: B 511 ARG cc_start: 0.9016 (tmt170) cc_final: 0.7968 (ttp80) REVERT: B 517 LYS cc_start: 0.9194 (OUTLIER) cc_final: 0.8650 (mppt) REVERT: B 518 GLN cc_start: 0.9496 (mm110) cc_final: 0.9131 (mm-40) REVERT: B 520 PHE cc_start: 0.9032 (p90) cc_final: 0.8796 (p90) REVERT: B 553 CYS cc_start: 0.9447 (m) cc_final: 0.8968 (m) REVERT: B 557 TYR cc_start: 0.8770 (m-80) cc_final: 0.8200 (m-10) REVERT: B 568 ARG cc_start: 0.8686 (mmt180) cc_final: 0.7726 (mmp80) REVERT: B 569 LYS cc_start: 0.9502 (mmtm) cc_final: 0.9119 (mmtm) REVERT: B 573 TYR cc_start: 0.8780 (m-80) cc_final: 0.7947 (m-80) REVERT: B 583 LYS cc_start: 0.8960 (mttp) cc_final: 0.8734 (mttp) REVERT: B 2195 GLN cc_start: 0.7795 (mt0) cc_final: 0.7474 (mp10) REVERT: B 2206 GLU cc_start: 0.6795 (mp0) cc_final: 0.6311 (mp0) REVERT: B 2226 ARG cc_start: 0.8917 (tpm170) cc_final: 0.8701 (tpp80) REVERT: B 2234 ASP cc_start: 0.8072 (p0) cc_final: 0.7843 (p0) REVERT: B 2245 LEU cc_start: 0.9620 (mt) cc_final: 0.9413 (mp) REVERT: B 2248 GLU cc_start: 0.9364 (tt0) cc_final: 0.8872 (tm-30) REVERT: B 2252 ASN cc_start: 0.9422 (m-40) cc_final: 0.8925 (m110) REVERT: B 2256 TRP cc_start: 0.9348 (t-100) cc_final: 0.8955 (t-100) REVERT: B 2293 PHE cc_start: 0.9276 (t80) cc_final: 0.8882 (t80) REVERT: B 2336 LEU cc_start: 0.2592 (OUTLIER) cc_final: 0.1607 (tt) REVERT: B 2370 MET cc_start: 0.9273 (mmm) cc_final: 0.8959 (mmm) REVERT: B 2383 TYR cc_start: 0.8239 (t80) cc_final: 0.7847 (t80) REVERT: B 2391 GLU cc_start: 0.9397 (tp30) cc_final: 0.9104 (tp30) REVERT: B 2424 GLU cc_start: 0.8614 (pm20) cc_final: 0.8261 (pm20) REVERT: B 2460 TYR cc_start: 0.8694 (t80) cc_final: 0.8480 (t80) REVERT: B 2464 LYS cc_start: 0.9497 (ptmm) cc_final: 0.9258 (pttm) REVERT: B 2580 ILE cc_start: 0.7262 (mm) cc_final: 0.6954 (mm) REVERT: B 2604 GLU cc_start: 0.8839 (OUTLIER) cc_final: 0.8481 (tm-30) REVERT: B 2605 GLU cc_start: 0.8851 (tt0) cc_final: 0.8461 (tm-30) REVERT: B 2620 LYS cc_start: 0.8976 (tttt) cc_final: 0.8571 (tptm) REVERT: B 2624 LYS cc_start: 0.7605 (OUTLIER) cc_final: 0.6923 (tppt) REVERT: B 2665 GLU cc_start: 0.9149 (OUTLIER) cc_final: 0.8664 (tt0) REVERT: B 2668 ARG cc_start: 0.9581 (ttm110) cc_final: 0.9247 (mpp80) REVERT: B 2707 LYS cc_start: 0.9542 (OUTLIER) cc_final: 0.9255 (ptmt) REVERT: B 2720 LYS cc_start: 0.8123 (OUTLIER) cc_final: 0.7863 (tppt) REVERT: A 1 MET cc_start: -0.0076 (ttp) cc_final: -0.1897 (mtp) REVERT: A 5 MET cc_start: -0.0861 (mmt) cc_final: -0.1398 (mmt) REVERT: A 13 ASP cc_start: 0.7351 (t70) cc_final: 0.6418 (t70) REVERT: A 20 GLU cc_start: 0.9164 (tm-30) cc_final: 0.8648 (tm-30) REVERT: A 101 LYS cc_start: 0.9728 (ttpt) cc_final: 0.9456 (tmmt) REVERT: A 128 SER cc_start: 0.9558 (m) cc_final: 0.9216 (p) REVERT: A 130 LYS cc_start: 0.8845 (ttmt) cc_final: 0.7930 (tptt) REVERT: A 136 LYS cc_start: 0.8712 (mtmt) cc_final: 0.8372 (mmmt) REVERT: A 168 LYS cc_start: 0.9574 (mppt) cc_final: 0.9183 (mtmm) REVERT: A 225 LYS cc_start: 0.8196 (mttp) cc_final: 0.7662 (pttp) REVERT: A 282 TRP cc_start: 0.8716 (m100) cc_final: 0.8184 (m100) REVERT: A 367 ILE cc_start: 0.8599 (OUTLIER) cc_final: 0.8375 (mp) REVERT: A 386 SER cc_start: 0.8785 (m) cc_final: 0.8548 (p) REVERT: A 415 MET cc_start: 0.4701 (tmm) cc_final: 0.3708 (tmm) REVERT: A 468 ASN cc_start: 0.9593 (m-40) cc_final: 0.9221 (p0) REVERT: A 471 ARG cc_start: 0.8603 (mpt-90) cc_final: 0.8144 (mtt-85) REVERT: A 511 ARG cc_start: 0.9104 (tmt170) cc_final: 0.8307 (ttp80) REVERT: A 517 LYS cc_start: 0.9232 (OUTLIER) cc_final: 0.8900 (mppt) REVERT: A 518 GLN cc_start: 0.9483 (mm110) cc_final: 0.9117 (mm-40) REVERT: A 553 CYS cc_start: 0.9422 (m) cc_final: 0.9120 (m) REVERT: A 557 TYR cc_start: 0.8733 (m-80) cc_final: 0.8252 (m-10) REVERT: A 572 GLU cc_start: 0.8975 (mt-10) cc_final: 0.8641 (tm-30) REVERT: A 573 TYR cc_start: 0.8877 (m-80) cc_final: 0.8286 (m-80) REVERT: A 576 LYS cc_start: 0.8952 (mmtm) cc_final: 0.8595 (mmtm) REVERT: A 583 LYS cc_start: 0.8973 (mttp) cc_final: 0.8667 (mmmm) REVERT: A 2195 GLN cc_start: 0.7757 (mt0) cc_final: 0.7443 (mp10) REVERT: A 2197 GLU cc_start: 0.8192 (tp30) cc_final: 0.7937 (tp30) REVERT: A 2203 ARG cc_start: 0.8616 (OUTLIER) cc_final: 0.8392 (mpp-170) REVERT: A 2226 ARG cc_start: 0.8612 (tpp80) cc_final: 0.8370 (tpp80) REVERT: A 2234 ASP cc_start: 0.8114 (p0) cc_final: 0.7906 (p0) REVERT: A 2248 GLU cc_start: 0.9406 (tt0) cc_final: 0.8871 (tm-30) REVERT: A 2252 ASN cc_start: 0.9386 (m-40) cc_final: 0.8828 (m110) REVERT: A 2256 TRP cc_start: 0.9316 (t-100) cc_final: 0.9063 (t-100) REVERT: A 2267 TYR cc_start: 0.9365 (t80) cc_final: 0.8523 (m-80) REVERT: A 2293 PHE cc_start: 0.9032 (t80) cc_final: 0.8798 (t80) REVERT: A 2336 LEU cc_start: 0.2311 (OUTLIER) cc_final: 0.1379 (tt) REVERT: A 2370 MET cc_start: 0.9339 (mmm) cc_final: 0.9038 (mmm) REVERT: A 2383 TYR cc_start: 0.8200 (t80) cc_final: 0.7736 (t80) REVERT: A 2391 GLU cc_start: 0.9350 (tp30) cc_final: 0.9086 (tp30) REVERT: A 2404 MET cc_start: 0.8905 (mtp) cc_final: 0.8522 (mtp) REVERT: A 2424 GLU cc_start: 0.8535 (pm20) cc_final: 0.8178 (pm20) REVERT: A 2460 TYR cc_start: 0.8719 (t80) cc_final: 0.8066 (t80) REVERT: A 2532 LEU cc_start: 0.7323 (OUTLIER) cc_final: 0.7068 (tm) REVERT: A 2601 GLN cc_start: 0.9056 (pp30) cc_final: 0.8652 (pp30) REVERT: A 2620 LYS cc_start: 0.8843 (tttt) cc_final: 0.8425 (tptm) REVERT: A 2624 LYS cc_start: 0.7590 (OUTLIER) cc_final: 0.6799 (mmmt) REVERT: A 2656 TYR cc_start: 0.7498 (m-10) cc_final: 0.7137 (m-10) REVERT: A 2665 GLU cc_start: 0.9104 (OUTLIER) cc_final: 0.8648 (tt0) REVERT: A 2668 ARG cc_start: 0.9592 (ttm110) cc_final: 0.9273 (mpp80) REVERT: A 2678 MET cc_start: 0.8629 (tpt) cc_final: 0.8319 (tpp) REVERT: A 2720 LYS cc_start: 0.8106 (OUTLIER) cc_final: 0.7859 (mmmt) REVERT: A 2721 ASP cc_start: 0.9355 (OUTLIER) cc_final: 0.8920 (p0) REVERT: D 1 MET cc_start: 0.0629 (ttp) cc_final: 0.0153 (ttt) REVERT: D 5 MET cc_start: -0.0165 (mmt) cc_final: -0.0846 (mmt) REVERT: D 13 ASP cc_start: 0.7410 (t70) cc_final: 0.6197 (t70) REVERT: D 20 GLU cc_start: 0.9234 (tm-30) cc_final: 0.8799 (tm-30) REVERT: D 108 ARG cc_start: 0.8746 (ttp-110) cc_final: 0.8286 (ptt90) REVERT: D 126 LEU cc_start: 0.7534 (mm) cc_final: 0.6952 (mm) REVERT: D 128 SER cc_start: 0.9659 (m) cc_final: 0.9312 (p) REVERT: D 130 LYS cc_start: 0.8746 (ttmt) cc_final: 0.7820 (tptt) REVERT: D 136 LYS cc_start: 0.8738 (mtmt) cc_final: 0.8406 (mmmt) REVERT: D 218 TRP cc_start: 0.7666 (m-10) cc_final: 0.7345 (m-10) REVERT: D 225 LYS cc_start: 0.8225 (mttp) cc_final: 0.7783 (pttp) REVERT: D 233 ILE cc_start: 0.9361 (pt) cc_final: 0.8989 (mm) REVERT: D 276 THR cc_start: 0.8205 (m) cc_final: 0.7281 (t) REVERT: D 282 TRP cc_start: 0.8800 (m100) cc_final: 0.8286 (m100) REVERT: D 368 PHE cc_start: 0.6726 (p90) cc_final: 0.6327 (p90) REVERT: D 386 SER cc_start: 0.8747 (m) cc_final: 0.8477 (p) REVERT: D 415 MET cc_start: 0.4768 (tmm) cc_final: 0.3590 (tmm) REVERT: D 511 ARG cc_start: 0.9179 (tmt170) cc_final: 0.8466 (tmm-80) REVERT: D 517 LYS cc_start: 0.9223 (OUTLIER) cc_final: 0.8713 (mppt) REVERT: D 518 GLN cc_start: 0.9492 (mm110) cc_final: 0.9155 (mm-40) REVERT: D 553 CYS cc_start: 0.9444 (m) cc_final: 0.9148 (m) REVERT: D 557 TYR cc_start: 0.8735 (m-80) cc_final: 0.8264 (m-10) REVERT: D 558 ARG cc_start: 0.8508 (mtt180) cc_final: 0.8107 (mtt180) REVERT: D 569 LYS cc_start: 0.9484 (mmtm) cc_final: 0.9255 (mmmm) REVERT: D 583 LYS cc_start: 0.8937 (mttp) cc_final: 0.8705 (mttp) REVERT: D 2195 GLN cc_start: 0.7850 (mt0) cc_final: 0.7571 (mp10) REVERT: D 2197 GLU cc_start: 0.7670 (tp30) cc_final: 0.6898 (tp30) REVERT: D 2205 MET cc_start: 0.8885 (mmt) cc_final: 0.8462 (mmt) REVERT: D 2207 GLN cc_start: 0.8245 (pm20) cc_final: 0.7840 (pm20) REVERT: D 2217 GLU cc_start: 0.8699 (OUTLIER) cc_final: 0.8082 (mt-10) REVERT: D 2226 ARG cc_start: 0.9036 (tpm170) cc_final: 0.8715 (tpp80) REVERT: D 2234 ASP cc_start: 0.8102 (p0) cc_final: 0.7780 (p0) REVERT: D 2248 GLU cc_start: 0.9257 (tt0) cc_final: 0.8706 (tm-30) REVERT: D 2252 ASN cc_start: 0.9455 (OUTLIER) cc_final: 0.8884 (m110) REVERT: D 2256 TRP cc_start: 0.9261 (t-100) cc_final: 0.9041 (t-100) REVERT: D 2293 PHE cc_start: 0.9198 (t80) cc_final: 0.8779 (t80) REVERT: D 2295 TYR cc_start: 0.8751 (t80) cc_final: 0.8127 (t80) REVERT: D 2383 TYR cc_start: 0.8376 (t80) cc_final: 0.7967 (t80) REVERT: D 2391 GLU cc_start: 0.9539 (tp30) cc_final: 0.9285 (tp30) REVERT: D 2404 MET cc_start: 0.8785 (mtp) cc_final: 0.8366 (mtp) REVERT: D 2424 GLU cc_start: 0.8715 (pm20) cc_final: 0.8295 (pm20) REVERT: D 2601 GLN cc_start: 0.9050 (pp30) cc_final: 0.8708 (pp30) REVERT: D 2620 LYS cc_start: 0.8885 (tttt) cc_final: 0.8464 (tptm) REVERT: D 2624 LYS cc_start: 0.7706 (OUTLIER) cc_final: 0.7069 (mmmt) REVERT: D 2722 GLN cc_start: 0.8691 (OUTLIER) cc_final: 0.8409 (mt0) REVERT: C 1 MET cc_start: 0.0099 (ttp) cc_final: -0.1381 (mtp) REVERT: C 5 MET cc_start: -0.0572 (mmt) cc_final: -0.1053 (mmt) REVERT: C 13 ASP cc_start: 0.7240 (t70) cc_final: 0.6245 (t70) REVERT: C 20 GLU cc_start: 0.9195 (tm-30) cc_final: 0.8646 (tm-30) REVERT: C 74 LYS cc_start: 0.9530 (OUTLIER) cc_final: 0.9295 (ptmm) REVERT: C 130 LYS cc_start: 0.8826 (ttmt) cc_final: 0.7996 (tptt) REVERT: C 136 LYS cc_start: 0.8766 (mtmt) cc_final: 0.8444 (mmmt) REVERT: C 168 LYS cc_start: 0.9539 (mppt) cc_final: 0.9149 (mtmm) REVERT: C 225 LYS cc_start: 0.8265 (mttp) cc_final: 0.7733 (pttp) REVERT: C 235 LYS cc_start: 0.9124 (ptpt) cc_final: 0.8831 (ptpt) REVERT: C 238 ASP cc_start: 0.8488 (m-30) cc_final: 0.8191 (m-30) REVERT: C 282 TRP cc_start: 0.8901 (m100) cc_final: 0.8353 (m100) REVERT: C 367 ILE cc_start: 0.8734 (OUTLIER) cc_final: 0.8523 (mp) REVERT: C 386 SER cc_start: 0.8863 (m) cc_final: 0.8655 (p) REVERT: C 468 ASN cc_start: 0.9666 (m-40) cc_final: 0.9057 (p0) REVERT: C 471 ARG cc_start: 0.8622 (mpt-90) cc_final: 0.8300 (mtt180) REVERT: C 511 ARG cc_start: 0.9088 (tmt170) cc_final: 0.8376 (tmm-80) REVERT: C 512 GLU cc_start: 0.8859 (tm-30) cc_final: 0.8449 (tt0) REVERT: C 517 LYS cc_start: 0.9245 (OUTLIER) cc_final: 0.8874 (mppt) REVERT: C 518 GLN cc_start: 0.9471 (mm110) cc_final: 0.9100 (mm-40) REVERT: C 545 ARG cc_start: 0.7463 (ptp-170) cc_final: 0.7165 (ptp-170) REVERT: C 557 TYR cc_start: 0.8733 (m-80) cc_final: 0.7956 (m-10) REVERT: C 558 ARG cc_start: 0.8201 (mtt180) cc_final: 0.7873 (mtt180) REVERT: C 572 GLU cc_start: 0.8926 (mt-10) cc_final: 0.8608 (tm-30) REVERT: C 583 LYS cc_start: 0.9061 (mttp) cc_final: 0.8766 (mttp) REVERT: C 2187 GLU cc_start: 0.9516 (OUTLIER) cc_final: 0.9100 (mp0) REVERT: C 2195 GLN cc_start: 0.7595 (mt0) cc_final: 0.7344 (mp10) REVERT: C 2197 GLU cc_start: 0.7670 (tp30) cc_final: 0.7453 (tp30) REVERT: C 2206 GLU cc_start: 0.6634 (mp0) cc_final: 0.6383 (mp0) REVERT: C 2207 GLN cc_start: 0.8019 (pm20) cc_final: 0.7802 (pm20) REVERT: C 2234 ASP cc_start: 0.8342 (p0) cc_final: 0.8062 (p0) REVERT: C 2248 GLU cc_start: 0.9402 (tt0) cc_final: 0.8945 (tm-30) REVERT: C 2252 ASN cc_start: 0.9415 (OUTLIER) cc_final: 0.8795 (m110) REVERT: C 2256 TRP cc_start: 0.9235 (t-100) cc_final: 0.8917 (t-100) REVERT: C 2293 PHE cc_start: 0.9058 (t80) cc_final: 0.8837 (t80) REVERT: C 2336 LEU cc_start: 0.2319 (OUTLIER) cc_final: 0.1408 (tt) REVERT: C 2383 TYR cc_start: 0.8157 (t80) cc_final: 0.7737 (t80) REVERT: C 2391 GLU cc_start: 0.9400 (tp30) cc_final: 0.9176 (tp30) REVERT: C 2404 MET cc_start: 0.8922 (mtp) cc_final: 0.8613 (mtp) REVERT: C 2424 GLU cc_start: 0.8501 (pm20) cc_final: 0.8159 (pm20) REVERT: C 2580 ILE cc_start: 0.7481 (mm) cc_final: 0.7252 (mm) REVERT: C 2601 GLN cc_start: 0.9080 (pp30) cc_final: 0.8690 (pp30) REVERT: C 2616 LEU cc_start: 0.8576 (tp) cc_final: 0.8171 (mp) REVERT: C 2620 LYS cc_start: 0.8967 (tttt) cc_final: 0.8528 (tptm) REVERT: C 2624 LYS cc_start: 0.7764 (OUTLIER) cc_final: 0.6948 (mmmt) REVERT: C 2656 TYR cc_start: 0.7465 (m-10) cc_final: 0.7120 (m-10) REVERT: C 2666 MET cc_start: 0.8605 (tmt) cc_final: 0.8309 (tmm) REVERT: C 2671 ASN cc_start: 0.9339 (p0) cc_final: 0.9088 (p0) REVERT: C 2720 LYS cc_start: 0.8408 (OUTLIER) cc_final: 0.8153 (tppt) outliers start: 426 outliers final: 253 residues processed: 1642 average time/residue: 0.4702 time to fit residues: 1292.1158 Evaluate side-chains 1532 residues out of total 7860 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 283 poor density : 1249 time to evaluate : 4.399 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 69 GLN Chi-restraints excluded: chain B residue 74 LYS Chi-restraints excluded: chain B residue 84 THR Chi-restraints excluded: chain B residue 134 VAL Chi-restraints excluded: chain B residue 221 VAL Chi-restraints excluded: chain B residue 262 VAL Chi-restraints excluded: chain B residue 305 PHE Chi-restraints excluded: chain B residue 314 LEU Chi-restraints excluded: chain B residue 358 VAL Chi-restraints excluded: chain B residue 367 ILE Chi-restraints excluded: chain B residue 400 HIS Chi-restraints excluded: chain B residue 430 PHE Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 460 LEU Chi-restraints excluded: chain B residue 494 VAL Chi-restraints excluded: chain B residue 515 ILE Chi-restraints excluded: chain B residue 516 LEU Chi-restraints excluded: chain B residue 517 LYS Chi-restraints excluded: chain B residue 522 LEU Chi-restraints excluded: chain B residue 570 ASN Chi-restraints excluded: chain B residue 2189 TYR Chi-restraints excluded: chain B residue 2216 CYS Chi-restraints excluded: chain B residue 2219 LEU Chi-restraints excluded: chain B residue 2221 LYS Chi-restraints excluded: chain B residue 2244 PHE Chi-restraints excluded: chain B residue 2249 ASP Chi-restraints excluded: chain B residue 2250 LEU Chi-restraints excluded: chain B residue 2273 MET Chi-restraints excluded: chain B residue 2275 PHE Chi-restraints excluded: chain B residue 2289 LEU Chi-restraints excluded: chain B residue 2290 LEU Chi-restraints excluded: chain B residue 2336 LEU Chi-restraints excluded: chain B residue 2346 PHE Chi-restraints excluded: chain B residue 2357 LEU Chi-restraints excluded: chain B residue 2361 ASN Chi-restraints excluded: chain B residue 2365 LYS Chi-restraints excluded: chain B residue 2369 LEU Chi-restraints excluded: chain B residue 2387 VAL Chi-restraints excluded: chain B residue 2388 LEU Chi-restraints excluded: chain B residue 2399 LEU Chi-restraints excluded: chain B residue 2409 HIS Chi-restraints excluded: chain B residue 2421 VAL Chi-restraints excluded: chain B residue 2422 TYR Chi-restraints excluded: chain B residue 2443 LEU Chi-restraints excluded: chain B residue 2451 LEU Chi-restraints excluded: chain B residue 2454 LEU Chi-restraints excluded: chain B residue 2461 LEU Chi-restraints excluded: chain B residue 2535 ILE Chi-restraints excluded: chain B residue 2539 LEU Chi-restraints excluded: chain B residue 2566 ARG Chi-restraints excluded: chain B residue 2571 LEU Chi-restraints excluded: chain B residue 2572 LEU Chi-restraints excluded: chain B residue 2578 ILE Chi-restraints excluded: chain B residue 2581 VAL Chi-restraints excluded: chain B residue 2586 PHE Chi-restraints excluded: chain B residue 2591 ASP Chi-restraints excluded: chain B residue 2604 GLU Chi-restraints excluded: chain B residue 2622 ASP Chi-restraints excluded: chain B residue 2624 LYS Chi-restraints excluded: chain B residue 2631 HIS Chi-restraints excluded: chain B residue 2665 GLU Chi-restraints excluded: chain B residue 2672 LEU Chi-restraints excluded: chain B residue 2684 VAL Chi-restraints excluded: chain B residue 2695 LEU Chi-restraints excluded: chain B residue 2698 LEU Chi-restraints excluded: chain B residue 2707 LYS Chi-restraints excluded: chain B residue 2720 LYS Chi-restraints excluded: chain B residue 2721 ASP Chi-restraints excluded: chain B residue 2733 ILE Chi-restraints excluded: chain A residue 69 GLN Chi-restraints excluded: chain A residue 74 LYS Chi-restraints excluded: chain A residue 131 TYR Chi-restraints excluded: chain A residue 221 VAL Chi-restraints excluded: chain A residue 262 VAL Chi-restraints excluded: chain A residue 314 LEU Chi-restraints excluded: chain A residue 358 VAL Chi-restraints excluded: chain A residue 367 ILE Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 392 HIS Chi-restraints excluded: chain A residue 430 PHE Chi-restraints excluded: chain A residue 443 LEU Chi-restraints excluded: chain A residue 450 SER Chi-restraints excluded: chain A residue 460 LEU Chi-restraints excluded: chain A residue 480 LEU Chi-restraints excluded: chain A residue 494 VAL Chi-restraints excluded: chain A residue 516 LEU Chi-restraints excluded: chain A residue 517 LYS Chi-restraints excluded: chain A residue 522 LEU Chi-restraints excluded: chain A residue 523 LEU Chi-restraints excluded: chain A residue 570 ASN Chi-restraints excluded: chain A residue 2189 TYR Chi-restraints excluded: chain A residue 2203 ARG Chi-restraints excluded: chain A residue 2215 ILE Chi-restraints excluded: chain A residue 2216 CYS Chi-restraints excluded: chain A residue 2219 LEU Chi-restraints excluded: chain A residue 2221 LYS Chi-restraints excluded: chain A residue 2225 LEU Chi-restraints excluded: chain A residue 2244 PHE Chi-restraints excluded: chain A residue 2249 ASP Chi-restraints excluded: chain A residue 2250 LEU Chi-restraints excluded: chain A residue 2273 MET Chi-restraints excluded: chain A residue 2275 PHE Chi-restraints excluded: chain A residue 2289 LEU Chi-restraints excluded: chain A residue 2290 LEU Chi-restraints excluded: chain A residue 2336 LEU Chi-restraints excluded: chain A residue 2346 PHE Chi-restraints excluded: chain A residue 2357 LEU Chi-restraints excluded: chain A residue 2361 ASN Chi-restraints excluded: chain A residue 2365 LYS Chi-restraints excluded: chain A residue 2369 LEU Chi-restraints excluded: chain A residue 2388 LEU Chi-restraints excluded: chain A residue 2399 LEU Chi-restraints excluded: chain A residue 2409 HIS Chi-restraints excluded: chain A residue 2421 VAL Chi-restraints excluded: chain A residue 2422 TYR Chi-restraints excluded: chain A residue 2435 THR Chi-restraints excluded: chain A residue 2443 LEU Chi-restraints excluded: chain A residue 2451 LEU Chi-restraints excluded: chain A residue 2454 LEU Chi-restraints excluded: chain A residue 2457 ILE Chi-restraints excluded: chain A residue 2461 LEU Chi-restraints excluded: chain A residue 2532 LEU Chi-restraints excluded: chain A residue 2535 ILE Chi-restraints excluded: chain A residue 2539 LEU Chi-restraints excluded: chain A residue 2566 ARG Chi-restraints excluded: chain A residue 2571 LEU Chi-restraints excluded: chain A residue 2572 LEU Chi-restraints excluded: chain A residue 2578 ILE Chi-restraints excluded: chain A residue 2581 VAL Chi-restraints excluded: chain A residue 2582 LEU Chi-restraints excluded: chain A residue 2586 PHE Chi-restraints excluded: chain A residue 2591 ASP Chi-restraints excluded: chain A residue 2593 PHE Chi-restraints excluded: chain A residue 2596 LEU Chi-restraints excluded: chain A residue 2616 LEU Chi-restraints excluded: chain A residue 2622 ASP Chi-restraints excluded: chain A residue 2624 LYS Chi-restraints excluded: chain A residue 2631 HIS Chi-restraints excluded: chain A residue 2665 GLU Chi-restraints excluded: chain A residue 2672 LEU Chi-restraints excluded: chain A residue 2684 VAL Chi-restraints excluded: chain A residue 2695 LEU Chi-restraints excluded: chain A residue 2698 LEU Chi-restraints excluded: chain A residue 2716 LEU Chi-restraints excluded: chain A residue 2720 LYS Chi-restraints excluded: chain A residue 2721 ASP Chi-restraints excluded: chain A residue 2722 GLN Chi-restraints excluded: chain A residue 2733 ILE Chi-restraints excluded: chain D residue 23 THR Chi-restraints excluded: chain D residue 69 GLN Chi-restraints excluded: chain D residue 74 LYS Chi-restraints excluded: chain D residue 84 THR Chi-restraints excluded: chain D residue 104 GLU Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 221 VAL Chi-restraints excluded: chain D residue 262 VAL Chi-restraints excluded: chain D residue 314 LEU Chi-restraints excluded: chain D residue 358 VAL Chi-restraints excluded: chain D residue 430 PHE Chi-restraints excluded: chain D residue 443 LEU Chi-restraints excluded: chain D residue 460 LEU Chi-restraints excluded: chain D residue 476 LEU Chi-restraints excluded: chain D residue 494 VAL Chi-restraints excluded: chain D residue 516 LEU Chi-restraints excluded: chain D residue 517 LYS Chi-restraints excluded: chain D residue 522 LEU Chi-restraints excluded: chain D residue 523 LEU Chi-restraints excluded: chain D residue 2189 TYR Chi-restraints excluded: chain D residue 2203 ARG Chi-restraints excluded: chain D residue 2216 CYS Chi-restraints excluded: chain D residue 2217 GLU Chi-restraints excluded: chain D residue 2219 LEU Chi-restraints excluded: chain D residue 2221 LYS Chi-restraints excluded: chain D residue 2244 PHE Chi-restraints excluded: chain D residue 2249 ASP Chi-restraints excluded: chain D residue 2250 LEU Chi-restraints excluded: chain D residue 2252 ASN Chi-restraints excluded: chain D residue 2275 PHE Chi-restraints excluded: chain D residue 2289 LEU Chi-restraints excluded: chain D residue 2290 LEU Chi-restraints excluded: chain D residue 2346 PHE Chi-restraints excluded: chain D residue 2357 LEU Chi-restraints excluded: chain D residue 2361 ASN Chi-restraints excluded: chain D residue 2365 LYS Chi-restraints excluded: chain D residue 2369 LEU Chi-restraints excluded: chain D residue 2387 VAL Chi-restraints excluded: chain D residue 2388 LEU Chi-restraints excluded: chain D residue 2399 LEU Chi-restraints excluded: chain D residue 2409 HIS Chi-restraints excluded: chain D residue 2421 VAL Chi-restraints excluded: chain D residue 2422 TYR Chi-restraints excluded: chain D residue 2443 LEU Chi-restraints excluded: chain D residue 2454 LEU Chi-restraints excluded: chain D residue 2535 ILE Chi-restraints excluded: chain D residue 2539 LEU Chi-restraints excluded: chain D residue 2566 ARG Chi-restraints excluded: chain D residue 2571 LEU Chi-restraints excluded: chain D residue 2572 LEU Chi-restraints excluded: chain D residue 2578 ILE Chi-restraints excluded: chain D residue 2581 VAL Chi-restraints excluded: chain D residue 2582 LEU Chi-restraints excluded: chain D residue 2585 ILE Chi-restraints excluded: chain D residue 2591 ASP Chi-restraints excluded: chain D residue 2622 ASP Chi-restraints excluded: chain D residue 2624 LYS Chi-restraints excluded: chain D residue 2631 HIS Chi-restraints excluded: chain D residue 2672 LEU Chi-restraints excluded: chain D residue 2684 VAL Chi-restraints excluded: chain D residue 2695 LEU Chi-restraints excluded: chain D residue 2698 LEU Chi-restraints excluded: chain D residue 2715 GLN Chi-restraints excluded: chain D residue 2716 LEU Chi-restraints excluded: chain D residue 2722 GLN Chi-restraints excluded: chain D residue 2733 ILE Chi-restraints excluded: chain D residue 2736 LEU Chi-restraints excluded: chain C residue 69 GLN Chi-restraints excluded: chain C residue 74 LYS Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 221 VAL Chi-restraints excluded: chain C residue 262 VAL Chi-restraints excluded: chain C residue 314 LEU Chi-restraints excluded: chain C residue 367 ILE Chi-restraints excluded: chain C residue 430 PHE Chi-restraints excluded: chain C residue 443 LEU Chi-restraints excluded: chain C residue 450 SER Chi-restraints excluded: chain C residue 460 LEU Chi-restraints excluded: chain C residue 494 VAL Chi-restraints excluded: chain C residue 516 LEU Chi-restraints excluded: chain C residue 517 LYS Chi-restraints excluded: chain C residue 522 LEU Chi-restraints excluded: chain C residue 2187 GLU Chi-restraints excluded: chain C residue 2215 ILE Chi-restraints excluded: chain C residue 2216 CYS Chi-restraints excluded: chain C residue 2219 LEU Chi-restraints excluded: chain C residue 2221 LYS Chi-restraints excluded: chain C residue 2222 GLU Chi-restraints excluded: chain C residue 2244 PHE Chi-restraints excluded: chain C residue 2249 ASP Chi-restraints excluded: chain C residue 2252 ASN Chi-restraints excluded: chain C residue 2275 PHE Chi-restraints excluded: chain C residue 2288 ASN Chi-restraints excluded: chain C residue 2289 LEU Chi-restraints excluded: chain C residue 2290 LEU Chi-restraints excluded: chain C residue 2336 LEU Chi-restraints excluded: chain C residue 2346 PHE Chi-restraints excluded: chain C residue 2357 LEU Chi-restraints excluded: chain C residue 2361 ASN Chi-restraints excluded: chain C residue 2365 LYS Chi-restraints excluded: chain C residue 2369 LEU Chi-restraints excluded: chain C residue 2387 VAL Chi-restraints excluded: chain C residue 2388 LEU Chi-restraints excluded: chain C residue 2399 LEU Chi-restraints excluded: chain C residue 2409 HIS Chi-restraints excluded: chain C residue 2421 VAL Chi-restraints excluded: chain C residue 2422 TYR Chi-restraints excluded: chain C residue 2443 LEU Chi-restraints excluded: chain C residue 2451 LEU Chi-restraints excluded: chain C residue 2454 LEU Chi-restraints excluded: chain C residue 2461 LEU Chi-restraints excluded: chain C residue 2535 ILE Chi-restraints excluded: chain C residue 2539 LEU Chi-restraints excluded: chain C residue 2566 ARG Chi-restraints excluded: chain C residue 2571 LEU Chi-restraints excluded: chain C residue 2572 LEU Chi-restraints excluded: chain C residue 2578 ILE Chi-restraints excluded: chain C residue 2581 VAL Chi-restraints excluded: chain C residue 2586 PHE Chi-restraints excluded: chain C residue 2591 ASP Chi-restraints excluded: chain C residue 2593 PHE Chi-restraints excluded: chain C residue 2596 LEU Chi-restraints excluded: chain C residue 2622 ASP Chi-restraints excluded: chain C residue 2624 LYS Chi-restraints excluded: chain C residue 2631 HIS Chi-restraints excluded: chain C residue 2672 LEU Chi-restraints excluded: chain C residue 2684 VAL Chi-restraints excluded: chain C residue 2695 LEU Chi-restraints excluded: chain C residue 2698 LEU Chi-restraints excluded: chain C residue 2707 LYS Chi-restraints excluded: chain C residue 2715 GLN Chi-restraints excluded: chain C residue 2716 LEU Chi-restraints excluded: chain C residue 2720 LYS Chi-restraints excluded: chain C residue 2721 ASP Chi-restraints excluded: chain C residue 2733 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 868 random chunks: chunk 438 optimal weight: 9.9990 chunk 244 optimal weight: 0.0010 chunk 656 optimal weight: 10.0000 chunk 536 optimal weight: 50.0000 chunk 217 optimal weight: 10.0000 chunk 789 optimal weight: 6.9990 chunk 853 optimal weight: 3.9990 chunk 703 optimal weight: 20.0000 chunk 783 optimal weight: 5.9990 chunk 269 optimal weight: 20.0000 chunk 633 optimal weight: 0.9980 overall best weight: 3.5992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 122 GLN ** B2395 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2697 ASN ** B2699 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 289 HIS A 392 HIS A 513 GLN ** A 571 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2257 GLN ** A2395 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2697 ASN ** A2731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 570 ASN D2252 ASN D2395 HIS C 122 GLN C 289 HIS C2252 ASN ** C2255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C2257 GLN ** C2693 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C2697 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7117 moved from start: 0.4507 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 52020 Z= 0.245 Angle : 0.821 15.983 68312 Z= 0.432 Chirality : 0.053 0.252 5124 Planarity : 0.005 0.060 10340 Dihedral : 9.365 69.694 9359 Min Nonbonded Distance : 2.463 Molprobity Statistics. All-atom Clashscore : 17.48 Ramachandran Plot: Outliers : 0.35 % Allowed : 10.57 % Favored : 89.08 % Rotamer: Outliers : 11.89 % Allowed : 26.98 % Favored : 61.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.26 % 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: -1.38 (0.09), residues: 8528 helix: 0.80 (0.07), residues: 5016 sheet: -1.90 (0.30), residues: 260 loop : -3.78 (0.09), residues: 3252 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP A2276 HIS 0.011 0.002 HIS D 194 PHE 0.042 0.003 PHE B2368 TYR 0.026 0.002 TYR D 557 ARG 0.011 0.001 ARG B2618 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1770 residues out of total 7860 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 438 poor density : 1332 time to evaluate : 4.450 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 1 MET cc_start: -0.1298 (ttp) cc_final: -0.2283 (mtp) REVERT: B 5 MET cc_start: -0.0281 (mmt) cc_final: -0.0940 (mmt) REVERT: B 13 ASP cc_start: 0.7429 (t70) cc_final: 0.6160 (t70) REVERT: B 20 GLU cc_start: 0.9375 (tm-30) cc_final: 0.8942 (tm-30) REVERT: B 136 LYS cc_start: 0.8872 (mtmt) cc_final: 0.8539 (mmmt) REVERT: B 168 LYS cc_start: 0.9490 (mppt) cc_final: 0.9126 (mtmm) REVERT: B 218 TRP cc_start: 0.7514 (m-10) cc_final: 0.6812 (m-10) REVERT: B 225 LYS cc_start: 0.8315 (mttp) cc_final: 0.7802 (pttp) REVERT: B 282 TRP cc_start: 0.8484 (m100) cc_final: 0.7850 (m100) REVERT: B 441 ARG cc_start: 0.8918 (ptm160) cc_final: 0.8689 (ptm-80) REVERT: B 466 THR cc_start: 0.9394 (p) cc_final: 0.9103 (p) REVERT: B 468 ASN cc_start: 0.9704 (m-40) cc_final: 0.9322 (p0) REVERT: B 471 ARG cc_start: 0.8841 (mpt-90) cc_final: 0.8265 (mtt-85) REVERT: B 504 ARG cc_start: 0.8577 (mmm-85) cc_final: 0.8259 (mmm-85) REVERT: B 511 ARG cc_start: 0.9015 (tmt170) cc_final: 0.8396 (tmm-80) REVERT: B 517 LYS cc_start: 0.9257 (OUTLIER) cc_final: 0.8766 (mppt) REVERT: B 518 GLN cc_start: 0.9484 (mm110) cc_final: 0.9053 (mm-40) REVERT: B 520 PHE cc_start: 0.9119 (p90) cc_final: 0.8896 (p90) REVERT: B 553 CYS cc_start: 0.9423 (m) cc_final: 0.8967 (m) REVERT: B 557 TYR cc_start: 0.8839 (m-80) cc_final: 0.8403 (m-10) REVERT: B 569 LYS cc_start: 0.9248 (mmtm) cc_final: 0.8990 (mmtm) REVERT: B 583 LYS cc_start: 0.9110 (mttp) cc_final: 0.8870 (mttp) REVERT: B 2195 GLN cc_start: 0.7725 (mt0) cc_final: 0.7452 (mp10) REVERT: B 2197 GLU cc_start: 0.7388 (tp30) cc_final: 0.6752 (tp30) REVERT: B 2207 GLN cc_start: 0.8330 (pm20) cc_final: 0.7926 (pm20) REVERT: B 2226 ARG cc_start: 0.9112 (tpm170) cc_final: 0.8675 (tpp80) REVERT: B 2248 GLU cc_start: 0.9437 (tt0) cc_final: 0.9016 (tm-30) REVERT: B 2257 GLN cc_start: 0.9646 (tt0) cc_final: 0.9309 (tm-30) REVERT: B 2293 PHE cc_start: 0.9242 (t80) cc_final: 0.8748 (t80) REVERT: B 2370 MET cc_start: 0.8838 (mmm) cc_final: 0.8405 (mmm) REVERT: B 2383 TYR cc_start: 0.8278 (t80) cc_final: 0.7817 (t80) REVERT: B 2391 GLU cc_start: 0.9402 (tp30) cc_final: 0.9159 (tp30) REVERT: B 2422 TYR cc_start: 0.6631 (OUTLIER) cc_final: 0.6006 (t80) REVERT: B 2460 TYR cc_start: 0.8744 (t80) cc_final: 0.8337 (t80) REVERT: B 2554 ARG cc_start: 0.8580 (mmm160) cc_final: 0.8306 (mmm160) REVERT: B 2613 ILE cc_start: 0.9154 (OUTLIER) cc_final: 0.8934 (pp) REVERT: B 2656 TYR cc_start: 0.7293 (m-10) cc_final: 0.6898 (m-80) REVERT: B 2665 GLU cc_start: 0.9210 (OUTLIER) cc_final: 0.8567 (tt0) REVERT: B 2666 MET cc_start: 0.9234 (tmm) cc_final: 0.8759 (tmm) REVERT: B 2668 ARG cc_start: 0.9593 (ttm110) cc_final: 0.9255 (mpp80) REVERT: B 2707 LYS cc_start: 0.9728 (OUTLIER) cc_final: 0.9428 (ptmt) REVERT: A 1 MET cc_start: -0.0936 (ttp) cc_final: -0.2183 (mtp) REVERT: A 5 MET cc_start: -0.0674 (mmt) cc_final: -0.1392 (mmt) REVERT: A 13 ASP cc_start: 0.7536 (t70) cc_final: 0.6403 (t70) REVERT: A 20 GLU cc_start: 0.9210 (tm-30) cc_final: 0.9008 (tm-30) REVERT: A 91 LYS cc_start: 0.9164 (mmtm) cc_final: 0.8962 (mmtt) REVERT: A 126 LEU cc_start: 0.7725 (mm) cc_final: 0.7117 (mm) REVERT: A 128 SER cc_start: 0.9598 (m) cc_final: 0.9035 (p) REVERT: A 130 LYS cc_start: 0.8985 (ttmt) cc_final: 0.8773 (ttpt) REVERT: A 136 LYS cc_start: 0.8798 (mtmt) cc_final: 0.8454 (mmmt) REVERT: A 168 LYS cc_start: 0.9545 (mppt) cc_final: 0.9239 (mtmm) REVERT: A 225 LYS cc_start: 0.8147 (mttp) cc_final: 0.7625 (pttp) REVERT: A 235 LYS cc_start: 0.8939 (pttt) cc_final: 0.8610 (pttm) REVERT: A 282 TRP cc_start: 0.8601 (m100) cc_final: 0.8004 (m100) REVERT: A 386 SER cc_start: 0.8856 (m) cc_final: 0.8645 (p) REVERT: A 468 ASN cc_start: 0.9606 (m-40) cc_final: 0.9238 (p0) REVERT: A 471 ARG cc_start: 0.8693 (mpt-90) cc_final: 0.8114 (mtt-85) REVERT: A 511 ARG cc_start: 0.9127 (tmt170) cc_final: 0.8814 (ttp80) REVERT: A 557 TYR cc_start: 0.8822 (m-80) cc_final: 0.8460 (m-10) REVERT: A 562 HIS cc_start: 0.8493 (m-70) cc_final: 0.7999 (m90) REVERT: A 572 GLU cc_start: 0.8978 (mt-10) cc_final: 0.8646 (tm-30) REVERT: A 576 LYS cc_start: 0.8855 (mmtm) cc_final: 0.8492 (mmtt) REVERT: A 583 LYS cc_start: 0.9110 (mttp) cc_final: 0.8865 (mttp) REVERT: A 2197 GLU cc_start: 0.8017 (tp30) cc_final: 0.7715 (tp30) REVERT: A 2203 ARG cc_start: 0.8756 (OUTLIER) cc_final: 0.8533 (mpp-170) REVERT: A 2207 GLN cc_start: 0.8054 (pm20) cc_final: 0.7499 (pm20) REVERT: A 2248 GLU cc_start: 0.9462 (tt0) cc_final: 0.9043 (tm-30) REVERT: A 2257 GLN cc_start: 0.9612 (OUTLIER) cc_final: 0.9168 (tm-30) REVERT: A 2267 TYR cc_start: 0.9056 (t80) cc_final: 0.8621 (m-80) REVERT: A 2293 PHE cc_start: 0.9048 (t80) cc_final: 0.8695 (t80) REVERT: A 2370 MET cc_start: 0.8888 (mmm) cc_final: 0.8455 (mmm) REVERT: A 2383 TYR cc_start: 0.8209 (t80) cc_final: 0.7716 (t80) REVERT: A 2422 TYR cc_start: 0.6633 (OUTLIER) cc_final: 0.5931 (t80) REVERT: A 2460 TYR cc_start: 0.8769 (t80) cc_final: 0.8462 (t80) REVERT: A 2464 LYS cc_start: 0.9467 (ptmm) cc_final: 0.9247 (pttm) REVERT: A 2532 LEU cc_start: 0.7198 (OUTLIER) cc_final: 0.6961 (tm) REVERT: A 2554 ARG cc_start: 0.8465 (mmm160) cc_final: 0.8229 (mmm160) REVERT: A 2605 GLU cc_start: 0.8949 (tt0) cc_final: 0.8509 (tm-30) REVERT: A 2613 ILE cc_start: 0.9172 (OUTLIER) cc_final: 0.8949 (pp) REVERT: A 2656 TYR cc_start: 0.7766 (m-10) cc_final: 0.7559 (m-10) REVERT: A 2666 MET cc_start: 0.9306 (tmm) cc_final: 0.8945 (tmm) REVERT: D 1 MET cc_start: 0.0470 (ttp) cc_final: -0.0455 (ttt) REVERT: D 5 MET cc_start: -0.0205 (mmt) cc_final: -0.0908 (mmt) REVERT: D 13 ASP cc_start: 0.7528 (t70) cc_final: 0.6449 (t70) REVERT: D 20 GLU cc_start: 0.9295 (tm-30) cc_final: 0.8863 (tm-30) REVERT: D 74 LYS cc_start: 0.9394 (OUTLIER) cc_final: 0.9181 (ptmm) REVERT: D 91 LYS cc_start: 0.9145 (mmtm) cc_final: 0.8923 (mmtp) REVERT: D 126 LEU cc_start: 0.7768 (mm) cc_final: 0.7167 (mm) REVERT: D 128 SER cc_start: 0.9681 (m) cc_final: 0.9362 (p) REVERT: D 130 LYS cc_start: 0.9033 (ttmt) cc_final: 0.8726 (ttpt) REVERT: D 136 LYS cc_start: 0.8837 (mtmt) cc_final: 0.8455 (mmmt) REVERT: D 225 LYS cc_start: 0.8301 (mttp) cc_final: 0.7690 (pttp) REVERT: D 282 TRP cc_start: 0.8721 (m100) cc_final: 0.8131 (m100) REVERT: D 386 SER cc_start: 0.8864 (m) cc_final: 0.8642 (p) REVERT: D 415 MET cc_start: 0.4581 (tmm) cc_final: 0.3178 (mmm) REVERT: D 468 ASN cc_start: 0.9582 (m-40) cc_final: 0.9304 (p0) REVERT: D 471 ARG cc_start: 0.8928 (mpt-90) cc_final: 0.8417 (mtt-85) REVERT: D 477 LEU cc_start: 0.9894 (mt) cc_final: 0.9614 (tp) REVERT: D 504 ARG cc_start: 0.8668 (mmm-85) cc_final: 0.7519 (mmm-85) REVERT: D 511 ARG cc_start: 0.9142 (tmt170) cc_final: 0.8505 (ttp80) REVERT: D 517 LYS cc_start: 0.9274 (OUTLIER) cc_final: 0.8966 (mppt) REVERT: D 518 GLN cc_start: 0.9427 (mm110) cc_final: 0.9008 (mm-40) REVERT: D 553 CYS cc_start: 0.9427 (m) cc_final: 0.9201 (m) REVERT: D 557 TYR cc_start: 0.8799 (m-80) cc_final: 0.8381 (m-10) REVERT: D 558 ARG cc_start: 0.8465 (mtt180) cc_final: 0.8112 (mtt180) REVERT: D 566 ASP cc_start: 0.7385 (p0) cc_final: 0.6968 (p0) REVERT: D 583 LYS cc_start: 0.8943 (mttp) cc_final: 0.8623 (mmmm) REVERT: D 2197 GLU cc_start: 0.7627 (tp30) cc_final: 0.6940 (tp30) REVERT: D 2205 MET cc_start: 0.8815 (mmt) cc_final: 0.8588 (mmt) REVERT: D 2207 GLN cc_start: 0.8418 (pm20) cc_final: 0.8078 (pm20) REVERT: D 2226 ARG cc_start: 0.9042 (tpm170) cc_final: 0.8626 (tpp80) REVERT: D 2232 GLU cc_start: 0.8713 (tp30) cc_final: 0.8457 (tp30) REVERT: D 2248 GLU cc_start: 0.9320 (tt0) cc_final: 0.8706 (tm-30) REVERT: D 2252 ASN cc_start: 0.9440 (m-40) cc_final: 0.8708 (m110) REVERT: D 2257 GLN cc_start: 0.9651 (tt0) cc_final: 0.9159 (tm-30) REVERT: D 2267 TYR cc_start: 0.9076 (t80) cc_final: 0.8792 (m-80) REVERT: D 2293 PHE cc_start: 0.9149 (t80) cc_final: 0.8699 (t80) REVERT: D 2357 LEU cc_start: 0.9291 (OUTLIER) cc_final: 0.9090 (mm) REVERT: D 2364 ASN cc_start: 0.8912 (m110) cc_final: 0.8436 (p0) REVERT: D 2370 MET cc_start: 0.9075 (mmm) cc_final: 0.8717 (mmm) REVERT: D 2383 TYR cc_start: 0.8323 (t80) cc_final: 0.7893 (t80) REVERT: D 2391 GLU cc_start: 0.9479 (tp30) cc_final: 0.9242 (tp30) REVERT: D 2394 TYR cc_start: 0.9000 (t80) cc_final: 0.8497 (t80) REVERT: D 2601 GLN cc_start: 0.9063 (pp30) cc_final: 0.8772 (pp30) REVERT: C 1 MET cc_start: -0.0360 (ttp) cc_final: -0.1150 (mtp) REVERT: C 5 MET cc_start: -0.0285 (mmt) cc_final: -0.0664 (mmt) REVERT: C 13 ASP cc_start: 0.7456 (t70) cc_final: 0.6309 (t70) REVERT: C 20 GLU cc_start: 0.9254 (tm-30) cc_final: 0.8832 (tm-30) REVERT: C 74 LYS cc_start: 0.9539 (OUTLIER) cc_final: 0.9291 (ptmm) REVERT: C 91 LYS cc_start: 0.9147 (mmtm) cc_final: 0.8941 (mmtt) REVERT: C 106 GLU cc_start: 0.9639 (tp30) cc_final: 0.9293 (mm-30) REVERT: C 126 LEU cc_start: 0.7828 (mm) cc_final: 0.7239 (mm) REVERT: C 136 LYS cc_start: 0.8859 (mtmt) cc_final: 0.8469 (mmmm) REVERT: C 168 LYS cc_start: 0.9513 (mppt) cc_final: 0.9145 (mtmm) REVERT: C 218 TRP cc_start: 0.7921 (m-10) cc_final: 0.7675 (m-10) REVERT: C 225 LYS cc_start: 0.8165 (mttp) cc_final: 0.7732 (pttp) REVERT: C 282 TRP cc_start: 0.8724 (m100) cc_final: 0.8112 (m100) REVERT: C 314 LEU cc_start: 0.5974 (OUTLIER) cc_final: 0.4855 (pt) REVERT: C 406 ILE cc_start: 0.5826 (OUTLIER) cc_final: 0.5564 (mp) REVERT: C 420 THR cc_start: 0.8358 (OUTLIER) cc_final: 0.8096 (t) REVERT: C 425 GLU cc_start: 0.8279 (tt0) cc_final: 0.7725 (tt0) REVERT: C 466 THR cc_start: 0.9417 (p) cc_final: 0.9118 (p) REVERT: C 468 ASN cc_start: 0.9677 (m-40) cc_final: 0.9287 (p0) REVERT: C 471 ARG cc_start: 0.8792 (mpt-90) cc_final: 0.8214 (mtt-85) REVERT: C 511 ARG cc_start: 0.9114 (tmt170) cc_final: 0.8416 (ttp80) REVERT: C 517 LYS cc_start: 0.9222 (OUTLIER) cc_final: 0.8868 (mppt) REVERT: C 518 GLN cc_start: 0.9385 (mm110) cc_final: 0.8924 (mm-40) REVERT: C 557 TYR cc_start: 0.8828 (m-80) cc_final: 0.8241 (m-10) REVERT: C 558 ARG cc_start: 0.8249 (mtt180) cc_final: 0.7778 (mtt180) REVERT: C 572 GLU cc_start: 0.8995 (mt-10) cc_final: 0.8787 (tm-30) REVERT: C 583 LYS cc_start: 0.9155 (mttp) cc_final: 0.8899 (ptpp) REVERT: C 2187 GLU cc_start: 0.9454 (OUTLIER) cc_final: 0.8876 (mt-10) REVERT: C 2197 GLU cc_start: 0.7457 (tp30) cc_final: 0.6618 (tp30) REVERT: C 2207 GLN cc_start: 0.8218 (pm20) cc_final: 0.7696 (pm20) REVERT: C 2234 ASP cc_start: 0.8417 (p0) cc_final: 0.8128 (p0) REVERT: C 2248 GLU cc_start: 0.9497 (tt0) cc_final: 0.8879 (tm-30) REVERT: C 2252 ASN cc_start: 0.9349 (m-40) cc_final: 0.8612 (m110) REVERT: C 2257 GLN cc_start: 0.9534 (tt0) cc_final: 0.9123 (tm-30) REVERT: C 2258 LYS cc_start: 0.9459 (OUTLIER) cc_final: 0.9212 (mmmm) REVERT: C 2267 TYR cc_start: 0.8945 (t80) cc_final: 0.8599 (m-80) REVERT: C 2293 PHE cc_start: 0.9070 (t80) cc_final: 0.8716 (t80) REVERT: C 2383 TYR cc_start: 0.8043 (t80) cc_final: 0.7571 (t80) REVERT: C 2391 GLU cc_start: 0.9440 (tp30) cc_final: 0.9192 (tp30) REVERT: C 2404 MET cc_start: 0.8624 (mtp) cc_final: 0.8254 (mtp) REVERT: C 2601 GLN cc_start: 0.9097 (pp30) cc_final: 0.8684 (pp30) REVERT: C 2639 TRP cc_start: 0.7877 (t60) cc_final: 0.7668 (t60) REVERT: C 2656 TYR cc_start: 0.7909 (m-10) cc_final: 0.7688 (m-10) REVERT: C 2665 GLU cc_start: 0.9175 (tt0) cc_final: 0.8901 (tp30) REVERT: C 2668 ARG cc_start: 0.8580 (mpp80) cc_final: 0.8304 (mtm-85) REVERT: C 2671 ASN cc_start: 0.9288 (p0) cc_final: 0.9049 (p0) REVERT: C 2678 MET cc_start: 0.8910 (tpp) cc_final: 0.8548 (tpt) REVERT: C 2712 LEU cc_start: 0.9785 (OUTLIER) cc_final: 0.9520 (mt) outliers start: 438 outliers final: 296 residues processed: 1571 average time/residue: 0.4666 time to fit residues: 1241.0368 Evaluate side-chains 1545 residues out of total 7860 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 317 poor density : 1228 time to evaluate : 4.475 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 15 CYS Chi-restraints excluded: chain B residue 27 ILE Chi-restraints excluded: chain B residue 69 GLN Chi-restraints excluded: chain B residue 74 LYS Chi-restraints excluded: chain B residue 104 GLU Chi-restraints excluded: chain B residue 131 TYR Chi-restraints excluded: chain B residue 134 VAL Chi-restraints excluded: chain B residue 206 CYS Chi-restraints excluded: chain B residue 221 VAL Chi-restraints excluded: chain B residue 234 LEU Chi-restraints excluded: chain B residue 262 VAL Chi-restraints excluded: chain B residue 303 PHE Chi-restraints excluded: chain B residue 305 PHE Chi-restraints excluded: chain B residue 314 LEU Chi-restraints excluded: chain B residue 358 VAL Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 395 THR Chi-restraints excluded: chain B residue 406 ILE Chi-restraints excluded: chain B residue 426 ASP Chi-restraints excluded: chain B residue 430 PHE Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 450 SER Chi-restraints excluded: chain B residue 455 SER Chi-restraints excluded: chain B residue 460 LEU Chi-restraints excluded: chain B residue 480 LEU Chi-restraints excluded: chain B residue 494 VAL Chi-restraints excluded: chain B residue 498 VAL Chi-restraints excluded: chain B residue 515 ILE Chi-restraints excluded: chain B residue 516 LEU Chi-restraints excluded: chain B residue 517 LYS Chi-restraints excluded: chain B residue 577 GLN Chi-restraints excluded: chain B residue 2189 TYR Chi-restraints excluded: chain B residue 2215 ILE Chi-restraints excluded: chain B residue 2217 GLU Chi-restraints excluded: chain B residue 2240 ILE Chi-restraints excluded: chain B residue 2244 PHE Chi-restraints excluded: chain B residue 2249 ASP Chi-restraints excluded: chain B residue 2260 LEU Chi-restraints excluded: chain B residue 2275 PHE Chi-restraints excluded: chain B residue 2288 ASN Chi-restraints excluded: chain B residue 2290 LEU Chi-restraints excluded: chain B residue 2294 PHE Chi-restraints excluded: chain B residue 2337 ILE Chi-restraints excluded: chain B residue 2346 PHE Chi-restraints excluded: chain B residue 2347 SER Chi-restraints excluded: chain B residue 2350 LEU Chi-restraints excluded: chain B residue 2357 LEU Chi-restraints excluded: chain B residue 2361 ASN Chi-restraints excluded: chain B residue 2365 LYS Chi-restraints excluded: chain B residue 2369 LEU Chi-restraints excluded: chain B residue 2387 VAL Chi-restraints excluded: chain B residue 2388 LEU Chi-restraints excluded: chain B residue 2399 LEU Chi-restraints excluded: chain B residue 2414 SER Chi-restraints excluded: chain B residue 2418 PHE Chi-restraints excluded: chain B residue 2421 VAL Chi-restraints excluded: chain B residue 2422 TYR Chi-restraints excluded: chain B residue 2443 LEU Chi-restraints excluded: chain B residue 2451 LEU Chi-restraints excluded: chain B residue 2452 VAL Chi-restraints excluded: chain B residue 2457 ILE Chi-restraints excluded: chain B residue 2461 LEU Chi-restraints excluded: chain B residue 2535 ILE Chi-restraints excluded: chain B residue 2539 LEU Chi-restraints excluded: chain B residue 2566 ARG Chi-restraints excluded: chain B residue 2571 LEU Chi-restraints excluded: chain B residue 2572 LEU Chi-restraints excluded: chain B residue 2578 ILE Chi-restraints excluded: chain B residue 2591 ASP Chi-restraints excluded: chain B residue 2593 PHE Chi-restraints excluded: chain B residue 2613 ILE Chi-restraints excluded: chain B residue 2622 ASP Chi-restraints excluded: chain B residue 2631 HIS Chi-restraints excluded: chain B residue 2665 GLU Chi-restraints excluded: chain B residue 2672 LEU Chi-restraints excluded: chain B residue 2684 VAL Chi-restraints excluded: chain B residue 2695 LEU Chi-restraints excluded: chain B residue 2707 LYS Chi-restraints excluded: chain B residue 2721 ASP Chi-restraints excluded: chain B residue 2733 ILE Chi-restraints excluded: chain A residue 69 GLN Chi-restraints excluded: chain A residue 74 LYS Chi-restraints excluded: chain A residue 131 TYR Chi-restraints excluded: chain A residue 221 VAL Chi-restraints excluded: chain A residue 262 VAL Chi-restraints excluded: chain A residue 314 LEU Chi-restraints excluded: chain A residue 358 VAL Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 426 ASP Chi-restraints excluded: chain A residue 430 PHE Chi-restraints excluded: chain A residue 443 LEU Chi-restraints excluded: chain A residue 450 SER Chi-restraints excluded: chain A residue 455 SER Chi-restraints excluded: chain A residue 460 LEU Chi-restraints excluded: chain A residue 465 ILE Chi-restraints excluded: chain A residue 476 LEU Chi-restraints excluded: chain A residue 480 LEU Chi-restraints excluded: chain A residue 494 VAL Chi-restraints excluded: chain A residue 498 VAL Chi-restraints excluded: chain A residue 516 LEU Chi-restraints excluded: chain A residue 577 GLN Chi-restraints excluded: chain A residue 2189 TYR Chi-restraints excluded: chain A residue 2203 ARG Chi-restraints excluded: chain A residue 2221 LYS Chi-restraints excluded: chain A residue 2240 ILE Chi-restraints excluded: chain A residue 2244 PHE Chi-restraints excluded: chain A residue 2257 GLN Chi-restraints excluded: chain A residue 2260 LEU Chi-restraints excluded: chain A residue 2275 PHE Chi-restraints excluded: chain A residue 2288 ASN Chi-restraints excluded: chain A residue 2290 LEU Chi-restraints excluded: chain A residue 2294 PHE Chi-restraints excluded: chain A residue 2337 ILE Chi-restraints excluded: chain A residue 2346 PHE Chi-restraints excluded: chain A residue 2350 LEU Chi-restraints excluded: chain A residue 2357 LEU Chi-restraints excluded: chain A residue 2361 ASN Chi-restraints excluded: chain A residue 2365 LYS Chi-restraints excluded: chain A residue 2369 LEU Chi-restraints excluded: chain A residue 2387 VAL Chi-restraints excluded: chain A residue 2388 LEU Chi-restraints excluded: chain A residue 2399 LEU Chi-restraints excluded: chain A residue 2414 SER Chi-restraints excluded: chain A residue 2421 VAL Chi-restraints excluded: chain A residue 2422 TYR Chi-restraints excluded: chain A residue 2427 LEU Chi-restraints excluded: chain A residue 2430 VAL Chi-restraints excluded: chain A residue 2435 THR Chi-restraints excluded: chain A residue 2443 LEU Chi-restraints excluded: chain A residue 2452 VAL Chi-restraints excluded: chain A residue 2457 ILE Chi-restraints excluded: chain A residue 2461 LEU Chi-restraints excluded: chain A residue 2532 LEU Chi-restraints excluded: chain A residue 2535 ILE Chi-restraints excluded: chain A residue 2539 LEU Chi-restraints excluded: chain A residue 2566 ARG Chi-restraints excluded: chain A residue 2571 LEU Chi-restraints excluded: chain A residue 2572 LEU Chi-restraints excluded: chain A residue 2578 ILE Chi-restraints excluded: chain A residue 2586 PHE Chi-restraints excluded: chain A residue 2591 ASP Chi-restraints excluded: chain A residue 2593 PHE Chi-restraints excluded: chain A residue 2596 LEU Chi-restraints excluded: chain A residue 2613 ILE Chi-restraints excluded: chain A residue 2616 LEU Chi-restraints excluded: chain A residue 2622 ASP Chi-restraints excluded: chain A residue 2624 LYS Chi-restraints excluded: chain A residue 2631 HIS Chi-restraints excluded: chain A residue 2672 LEU Chi-restraints excluded: chain A residue 2684 VAL Chi-restraints excluded: chain A residue 2693 ASN Chi-restraints excluded: chain A residue 2695 LEU Chi-restraints excluded: chain A residue 2697 ASN Chi-restraints excluded: chain A residue 2703 GLU Chi-restraints excluded: chain A residue 2715 GLN Chi-restraints excluded: chain A residue 2721 ASP Chi-restraints excluded: chain A residue 2722 GLN Chi-restraints excluded: chain A residue 2733 ILE Chi-restraints excluded: chain D residue 15 CYS Chi-restraints excluded: chain D residue 23 THR Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 69 GLN Chi-restraints excluded: chain D residue 74 LYS Chi-restraints excluded: chain D residue 131 TYR Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 206 CYS Chi-restraints excluded: chain D residue 221 VAL Chi-restraints excluded: chain D residue 261 HIS Chi-restraints excluded: chain D residue 262 VAL Chi-restraints excluded: chain D residue 284 VAL Chi-restraints excluded: chain D residue 287 VAL Chi-restraints excluded: chain D residue 303 PHE Chi-restraints excluded: chain D residue 314 LEU Chi-restraints excluded: chain D residue 358 VAL Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 395 THR Chi-restraints excluded: chain D residue 430 PHE Chi-restraints excluded: chain D residue 443 LEU Chi-restraints excluded: chain D residue 455 SER Chi-restraints excluded: chain D residue 460 LEU Chi-restraints excluded: chain D residue 476 LEU Chi-restraints excluded: chain D residue 480 LEU Chi-restraints excluded: chain D residue 494 VAL Chi-restraints excluded: chain D residue 517 LYS Chi-restraints excluded: chain D residue 2189 TYR Chi-restraints excluded: chain D residue 2203 ARG Chi-restraints excluded: chain D residue 2221 LYS Chi-restraints excluded: chain D residue 2240 ILE Chi-restraints excluded: chain D residue 2249 ASP Chi-restraints excluded: chain D residue 2260 LEU Chi-restraints excluded: chain D residue 2275 PHE Chi-restraints excluded: chain D residue 2288 ASN Chi-restraints excluded: chain D residue 2290 LEU Chi-restraints excluded: chain D residue 2337 ILE Chi-restraints excluded: chain D residue 2346 PHE Chi-restraints excluded: chain D residue 2350 LEU Chi-restraints excluded: chain D residue 2357 LEU Chi-restraints excluded: chain D residue 2361 ASN Chi-restraints excluded: chain D residue 2365 LYS Chi-restraints excluded: chain D residue 2369 LEU Chi-restraints excluded: chain D residue 2387 VAL Chi-restraints excluded: chain D residue 2388 LEU Chi-restraints excluded: chain D residue 2399 LEU Chi-restraints excluded: chain D residue 2414 SER Chi-restraints excluded: chain D residue 2418 PHE Chi-restraints excluded: chain D residue 2421 VAL Chi-restraints excluded: chain D residue 2422 TYR Chi-restraints excluded: chain D residue 2443 LEU Chi-restraints excluded: chain D residue 2452 VAL Chi-restraints excluded: chain D residue 2454 LEU Chi-restraints excluded: chain D residue 2531 LEU Chi-restraints excluded: chain D residue 2535 ILE Chi-restraints excluded: chain D residue 2539 LEU Chi-restraints excluded: chain D residue 2566 ARG Chi-restraints excluded: chain D residue 2571 LEU Chi-restraints excluded: chain D residue 2572 LEU Chi-restraints excluded: chain D residue 2578 ILE Chi-restraints excluded: chain D residue 2585 ILE Chi-restraints excluded: chain D residue 2591 ASP Chi-restraints excluded: chain D residue 2593 PHE Chi-restraints excluded: chain D residue 2607 LEU Chi-restraints excluded: chain D residue 2616 LEU Chi-restraints excluded: chain D residue 2622 ASP Chi-restraints excluded: chain D residue 2624 LYS Chi-restraints excluded: chain D residue 2631 HIS Chi-restraints excluded: chain D residue 2672 LEU Chi-restraints excluded: chain D residue 2684 VAL Chi-restraints excluded: chain D residue 2715 GLN Chi-restraints excluded: chain D residue 2722 GLN Chi-restraints excluded: chain D residue 2733 ILE Chi-restraints excluded: chain C residue 15 CYS Chi-restraints excluded: chain C residue 63 MET Chi-restraints excluded: chain C residue 69 GLN Chi-restraints excluded: chain C residue 74 LYS Chi-restraints excluded: chain C residue 128 SER Chi-restraints excluded: chain C residue 131 TYR Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 221 VAL Chi-restraints excluded: chain C residue 224 MET Chi-restraints excluded: chain C residue 239 VAL Chi-restraints excluded: chain C residue 262 VAL Chi-restraints excluded: chain C residue 303 PHE Chi-restraints excluded: chain C residue 314 LEU Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 395 THR Chi-restraints excluded: chain C residue 400 HIS Chi-restraints excluded: chain C residue 406 ILE Chi-restraints excluded: chain C residue 420 THR Chi-restraints excluded: chain C residue 426 ASP Chi-restraints excluded: chain C residue 430 PHE Chi-restraints excluded: chain C residue 443 LEU Chi-restraints excluded: chain C residue 450 SER Chi-restraints excluded: chain C residue 455 SER Chi-restraints excluded: chain C residue 460 LEU Chi-restraints excluded: chain C residue 475 LYS Chi-restraints excluded: chain C residue 480 LEU Chi-restraints excluded: chain C residue 494 VAL Chi-restraints excluded: chain C residue 498 VAL Chi-restraints excluded: chain C residue 510 MET Chi-restraints excluded: chain C residue 516 LEU Chi-restraints excluded: chain C residue 517 LYS Chi-restraints excluded: chain C residue 577 GLN Chi-restraints excluded: chain C residue 2187 GLU Chi-restraints excluded: chain C residue 2189 TYR Chi-restraints excluded: chain C residue 2217 GLU Chi-restraints excluded: chain C residue 2221 LYS Chi-restraints excluded: chain C residue 2240 ILE Chi-restraints excluded: chain C residue 2244 PHE Chi-restraints excluded: chain C residue 2249 ASP Chi-restraints excluded: chain C residue 2258 LYS Chi-restraints excluded: chain C residue 2260 LEU Chi-restraints excluded: chain C residue 2275 PHE Chi-restraints excluded: chain C residue 2288 ASN Chi-restraints excluded: chain C residue 2290 LEU Chi-restraints excluded: chain C residue 2294 PHE Chi-restraints excluded: chain C residue 2337 ILE Chi-restraints excluded: chain C residue 2346 PHE Chi-restraints excluded: chain C residue 2347 SER Chi-restraints excluded: chain C residue 2350 LEU Chi-restraints excluded: chain C residue 2357 LEU Chi-restraints excluded: chain C residue 2361 ASN Chi-restraints excluded: chain C residue 2365 LYS Chi-restraints excluded: chain C residue 2369 LEU Chi-restraints excluded: chain C residue 2387 VAL Chi-restraints excluded: chain C residue 2388 LEU Chi-restraints excluded: chain C residue 2399 LEU Chi-restraints excluded: chain C residue 2414 SER Chi-restraints excluded: chain C residue 2418 PHE Chi-restraints excluded: chain C residue 2419 ASP Chi-restraints excluded: chain C residue 2421 VAL Chi-restraints excluded: chain C residue 2422 TYR Chi-restraints excluded: chain C residue 2443 LEU Chi-restraints excluded: chain C residue 2452 VAL Chi-restraints excluded: chain C residue 2454 LEU Chi-restraints excluded: chain C residue 2461 LEU Chi-restraints excluded: chain C residue 2531 LEU Chi-restraints excluded: chain C residue 2535 ILE Chi-restraints excluded: chain C residue 2539 LEU Chi-restraints excluded: chain C residue 2566 ARG Chi-restraints excluded: chain C residue 2571 LEU Chi-restraints excluded: chain C residue 2572 LEU Chi-restraints excluded: chain C residue 2578 ILE Chi-restraints excluded: chain C residue 2591 ASP Chi-restraints excluded: chain C residue 2593 PHE Chi-restraints excluded: chain C residue 2596 LEU Chi-restraints excluded: chain C residue 2622 ASP Chi-restraints excluded: chain C residue 2624 LYS Chi-restraints excluded: chain C residue 2631 HIS Chi-restraints excluded: chain C residue 2672 LEU Chi-restraints excluded: chain C residue 2684 VAL Chi-restraints excluded: chain C residue 2695 LEU Chi-restraints excluded: chain C residue 2703 GLU Chi-restraints excluded: chain C residue 2707 LYS Chi-restraints excluded: chain C residue 2712 LEU Chi-restraints excluded: chain C residue 2715 GLN Chi-restraints excluded: chain C residue 2721 ASP Chi-restraints excluded: chain C residue 2733 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 868 random chunks: chunk 780 optimal weight: 30.0000 chunk 593 optimal weight: 6.9990 chunk 409 optimal weight: 6.9990 chunk 87 optimal weight: 40.0000 chunk 376 optimal weight: 5.9990 chunk 530 optimal weight: 50.0000 chunk 792 optimal weight: 0.5980 chunk 839 optimal weight: 20.0000 chunk 414 optimal weight: 9.9990 chunk 751 optimal weight: 20.0000 chunk 226 optimal weight: 8.9990 overall best weight: 5.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 564 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2699 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 312 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 571 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2257 GLN ** A2395 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2699 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 392 HIS D 570 ASN ** D2288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 524 GLN ** C2255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C2257 GLN C2693 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7177 moved from start: 0.4947 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 52020 Z= 0.297 Angle : 0.831 14.702 68312 Z= 0.439 Chirality : 0.053 0.264 5124 Planarity : 0.005 0.062 10340 Dihedral : 8.741 81.382 9257 Min Nonbonded Distance : 2.412 Molprobity Statistics. All-atom Clashscore : 20.47 Ramachandran Plot: Outliers : 0.38 % Allowed : 10.44 % Favored : 89.19 % Rotamer: Outliers : 12.43 % Allowed : 29.75 % Favored : 57.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.25 % 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 (0.09), residues: 8528 helix: 1.15 (0.08), residues: 5052 sheet: -1.54 (0.36), residues: 220 loop : -3.65 (0.09), residues: 3256 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.058 0.002 TRP B2276 HIS 0.023 0.002 HIS D2395 PHE 0.042 0.003 PHE C2368 TYR 0.022 0.002 TYR C2228 ARG 0.007 0.001 ARG B2618 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1742 residues out of total 7860 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 458 poor density : 1284 time to evaluate : 4.441 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 1 MET cc_start: -0.1324 (ttp) cc_final: -0.1957 (ttt) REVERT: B 5 MET cc_start: -0.0404 (mmt) cc_final: -0.0772 (mmt) REVERT: B 13 ASP cc_start: 0.7480 (t70) cc_final: 0.6295 (t70) REVERT: B 20 GLU cc_start: 0.9497 (tm-30) cc_final: 0.9091 (tm-30) REVERT: B 136 LYS cc_start: 0.8953 (mtmt) cc_final: 0.8587 (mmmm) REVERT: B 168 LYS cc_start: 0.9501 (mppt) cc_final: 0.9177 (mtmm) REVERT: B 218 TRP cc_start: 0.7505 (OUTLIER) cc_final: 0.7044 (m-10) REVERT: B 225 LYS cc_start: 0.8212 (mttp) cc_final: 0.7759 (pttp) REVERT: B 235 LYS cc_start: 0.9107 (ptpt) cc_final: 0.8812 (ptpt) REVERT: B 282 TRP cc_start: 0.8572 (m100) cc_final: 0.7874 (m100) REVERT: B 283 GLU cc_start: 0.8458 (OUTLIER) cc_final: 0.8207 (pp20) REVERT: B 415 MET cc_start: 0.4244 (tmm) cc_final: 0.3914 (tmm) REVERT: B 441 ARG cc_start: 0.8934 (ptm160) cc_final: 0.8718 (ptm-80) REVERT: B 468 ASN cc_start: 0.9720 (m-40) cc_final: 0.9357 (p0) REVERT: B 471 ARG cc_start: 0.8837 (mpt-90) cc_final: 0.8239 (mtt-85) REVERT: B 504 ARG cc_start: 0.8710 (mmm-85) cc_final: 0.8263 (mmm-85) REVERT: B 511 ARG cc_start: 0.9099 (tmt170) cc_final: 0.8306 (tmm-80) REVERT: B 518 GLN cc_start: 0.9403 (mm110) cc_final: 0.8979 (mm-40) REVERT: B 557 TYR cc_start: 0.8851 (m-80) cc_final: 0.8473 (m-10) REVERT: B 583 LYS cc_start: 0.9147 (mttp) cc_final: 0.8874 (mtmm) REVERT: B 2197 GLU cc_start: 0.7403 (tp30) cc_final: 0.6922 (tp30) REVERT: B 2226 ARG cc_start: 0.9096 (tpm170) cc_final: 0.8648 (tpp80) REVERT: B 2228 TYR cc_start: 0.7336 (OUTLIER) cc_final: 0.6940 (m-80) REVERT: B 2248 GLU cc_start: 0.9504 (tt0) cc_final: 0.9071 (tm-30) REVERT: B 2293 PHE cc_start: 0.9187 (t80) cc_final: 0.8699 (t80) REVERT: B 2370 MET cc_start: 0.9024 (mmm) cc_final: 0.8545 (mmm) REVERT: B 2383 TYR cc_start: 0.8304 (t80) cc_final: 0.7869 (t80) REVERT: B 2391 GLU cc_start: 0.9414 (tp30) cc_final: 0.9126 (tp30) REVERT: B 2422 TYR cc_start: 0.7264 (OUTLIER) cc_final: 0.6659 (t80) REVERT: B 2425 GLU cc_start: 0.9334 (OUTLIER) cc_final: 0.9037 (tp30) REVERT: B 2460 TYR cc_start: 0.8844 (t80) cc_final: 0.8293 (t80) REVERT: B 2462 PHE cc_start: 0.9204 (OUTLIER) cc_final: 0.8862 (t80) REVERT: B 2464 LYS cc_start: 0.9476 (ptmm) cc_final: 0.9247 (pttm) REVERT: B 2613 ILE cc_start: 0.9163 (OUTLIER) cc_final: 0.8923 (pp) REVERT: B 2626 VAL cc_start: 0.5556 (OUTLIER) cc_final: 0.5298 (t) REVERT: B 2725 GLU cc_start: 0.9165 (tm-30) cc_final: 0.8851 (pt0) REVERT: A 1 MET cc_start: -0.1615 (ttp) cc_final: -0.3255 (mmm) REVERT: A 5 MET cc_start: -0.0970 (mmt) cc_final: -0.1746 (mmt) REVERT: A 13 ASP cc_start: 0.7596 (t70) cc_final: 0.6533 (t70) REVERT: A 20 GLU cc_start: 0.9392 (tm-30) cc_final: 0.9066 (tm-30) REVERT: A 74 LYS cc_start: 0.9581 (OUTLIER) cc_final: 0.9365 (ptmm) REVERT: A 110 LEU cc_start: 0.8817 (OUTLIER) cc_final: 0.8350 (mp) REVERT: A 128 SER cc_start: 0.9616 (m) cc_final: 0.9115 (p) REVERT: A 136 LYS cc_start: 0.8845 (mtmt) cc_final: 0.8496 (mmmt) REVERT: A 168 LYS cc_start: 0.9538 (mppt) cc_final: 0.9181 (mtmm) REVERT: A 225 LYS cc_start: 0.8087 (mttp) cc_final: 0.7671 (pttp) REVERT: A 282 TRP cc_start: 0.8613 (m100) cc_final: 0.7920 (m100) REVERT: A 386 SER cc_start: 0.8845 (m) cc_final: 0.8643 (p) REVERT: A 441 ARG cc_start: 0.8954 (ptp-170) cc_final: 0.8737 (ptp-170) REVERT: A 468 ASN cc_start: 0.9624 (m-40) cc_final: 0.9302 (p0) REVERT: A 471 ARG cc_start: 0.8805 (mpt-90) cc_final: 0.8273 (mtt-85) REVERT: A 477 LEU cc_start: 0.9876 (mt) cc_final: 0.9533 (tp) REVERT: A 504 ARG cc_start: 0.8852 (mmm-85) cc_final: 0.7816 (tpp-160) REVERT: A 511 ARG cc_start: 0.9376 (tmt170) cc_final: 0.8550 (tmm-80) REVERT: A 516 LEU cc_start: 0.9249 (OUTLIER) cc_final: 0.8789 (mt) REVERT: A 518 GLN cc_start: 0.9454 (mm110) cc_final: 0.9084 (mm-40) REVERT: A 524 GLN cc_start: 0.9337 (tm-30) cc_final: 0.9130 (tm-30) REVERT: A 557 TYR cc_start: 0.8810 (m-80) cc_final: 0.8513 (m-10) REVERT: A 558 ARG cc_start: 0.8210 (mtt180) cc_final: 0.7827 (mtt180) REVERT: A 562 HIS cc_start: 0.8546 (m-70) cc_final: 0.8020 (m90) REVERT: A 566 ASP cc_start: 0.7705 (p0) cc_final: 0.7493 (p0) REVERT: A 572 GLU cc_start: 0.9046 (mt-10) cc_final: 0.8809 (tm-30) REVERT: A 573 TYR cc_start: 0.9259 (OUTLIER) cc_final: 0.8538 (t80) REVERT: A 583 LYS cc_start: 0.9127 (mttp) cc_final: 0.8849 (mtmm) REVERT: A 2197 GLU cc_start: 0.7939 (tp30) cc_final: 0.7616 (tp30) REVERT: A 2205 MET cc_start: 0.8904 (mmm) cc_final: 0.8623 (mmm) REVERT: A 2207 GLN cc_start: 0.7981 (pm20) cc_final: 0.7436 (pm20) REVERT: A 2226 ARG cc_start: 0.8949 (tpp80) cc_final: 0.8738 (tpp80) REVERT: A 2248 GLU cc_start: 0.9411 (tt0) cc_final: 0.8965 (tm-30) REVERT: A 2256 TRP cc_start: 0.9399 (t-100) cc_final: 0.9170 (t-100) REVERT: A 2267 TYR cc_start: 0.9084 (t80) cc_final: 0.8808 (m-80) REVERT: A 2273 MET cc_start: 0.6897 (tmm) cc_final: 0.6152 (ptt) REVERT: A 2293 PHE cc_start: 0.9062 (t80) cc_final: 0.8678 (t80) REVERT: A 2370 MET cc_start: 0.8978 (mmm) cc_final: 0.8555 (mmm) REVERT: A 2383 TYR cc_start: 0.8252 (t80) cc_final: 0.7630 (t80) REVERT: A 2422 TYR cc_start: 0.7154 (OUTLIER) cc_final: 0.6560 (t80) REVERT: A 2425 GLU cc_start: 0.9438 (OUTLIER) cc_final: 0.9121 (tp30) REVERT: A 2460 TYR cc_start: 0.8850 (t80) cc_final: 0.8425 (t80) REVERT: A 2462 PHE cc_start: 0.9169 (OUTLIER) cc_final: 0.8762 (t80) REVERT: A 2532 LEU cc_start: 0.7280 (OUTLIER) cc_final: 0.7066 (tm) REVERT: A 2605 GLU cc_start: 0.8921 (tt0) cc_final: 0.8505 (tm-30) REVERT: A 2613 ILE cc_start: 0.9224 (OUTLIER) cc_final: 0.9000 (pp) REVERT: A 2620 LYS cc_start: 0.8827 (tttt) cc_final: 0.8448 (tptm) REVERT: A 2623 ASN cc_start: 0.8389 (m-40) cc_final: 0.8049 (m-40) REVERT: A 2626 VAL cc_start: 0.5393 (OUTLIER) cc_final: 0.5027 (t) REVERT: A 2656 TYR cc_start: 0.8032 (m-10) cc_final: 0.7760 (m-10) REVERT: A 2666 MET cc_start: 0.9199 (tmm) cc_final: 0.8846 (tmm) REVERT: D 1 MET cc_start: -0.0522 (ttp) cc_final: -0.0872 (ttt) REVERT: D 5 MET cc_start: -0.0311 (mmt) cc_final: -0.1116 (mmt) REVERT: D 13 ASP cc_start: 0.7567 (t70) cc_final: 0.6458 (t70) REVERT: D 20 GLU cc_start: 0.9378 (tm-30) cc_final: 0.8983 (tm-30) REVERT: D 74 LYS cc_start: 0.9416 (OUTLIER) cc_final: 0.9208 (ptmm) REVERT: D 110 LEU cc_start: 0.8817 (OUTLIER) cc_final: 0.8170 (mp) REVERT: D 128 SER cc_start: 0.9694 (m) cc_final: 0.9441 (p) REVERT: D 136 LYS cc_start: 0.8936 (mtmt) cc_final: 0.8507 (mmmm) REVERT: D 142 LEU cc_start: 0.8632 (mt) cc_final: 0.8236 (mp) REVERT: D 225 LYS cc_start: 0.8060 (mttp) cc_final: 0.7752 (pttp) REVERT: D 261 HIS cc_start: 0.4237 (OUTLIER) cc_final: 0.3081 (t-90) REVERT: D 282 TRP cc_start: 0.8814 (m100) cc_final: 0.8167 (m100) REVERT: D 392 HIS cc_start: 0.8684 (OUTLIER) cc_final: 0.8465 (p-80) REVERT: D 415 MET cc_start: 0.5391 (tmm) cc_final: 0.4995 (mmm) REVERT: D 468 ASN cc_start: 0.9578 (m-40) cc_final: 0.9292 (p0) REVERT: D 471 ARG cc_start: 0.8952 (mpt-90) cc_final: 0.8443 (mtt-85) REVERT: D 477 LEU cc_start: 0.9899 (mt) cc_final: 0.9634 (tp) REVERT: D 511 ARG cc_start: 0.9267 (tmt170) cc_final: 0.8713 (ttp80) REVERT: D 517 LYS cc_start: 0.9249 (OUTLIER) cc_final: 0.8979 (mppt) REVERT: D 518 GLN cc_start: 0.9224 (mm110) cc_final: 0.8804 (mm-40) REVERT: D 553 CYS cc_start: 0.9433 (m) cc_final: 0.9226 (m) REVERT: D 557 TYR cc_start: 0.8810 (m-80) cc_final: 0.8492 (m-10) REVERT: D 558 ARG cc_start: 0.8461 (mtt180) cc_final: 0.7925 (mtt180) REVERT: D 583 LYS cc_start: 0.9078 (mttp) cc_final: 0.8852 (mtmm) REVERT: D 2197 GLU cc_start: 0.7512 (tp30) cc_final: 0.6835 (tp30) REVERT: D 2203 ARG cc_start: 0.8957 (OUTLIER) cc_final: 0.8613 (mpp-170) REVERT: D 2207 GLN cc_start: 0.8409 (pm20) cc_final: 0.8065 (pm20) REVERT: D 2226 ARG cc_start: 0.9074 (tpm170) cc_final: 0.8805 (tpp80) REVERT: D 2232 GLU cc_start: 0.8971 (tp30) cc_final: 0.8757 (tp30) REVERT: D 2248 GLU cc_start: 0.9382 (tt0) cc_final: 0.8888 (tm-30) REVERT: D 2257 GLN cc_start: 0.9568 (tt0) cc_final: 0.9182 (tm-30) REVERT: D 2267 TYR cc_start: 0.9155 (t80) cc_final: 0.8884 (m-80) REVERT: D 2293 PHE cc_start: 0.9134 (t80) cc_final: 0.8646 (t80) REVERT: D 2370 MET cc_start: 0.9047 (mmm) cc_final: 0.8741 (mmm) REVERT: D 2383 TYR cc_start: 0.8374 (t80) cc_final: 0.7848 (t80) REVERT: D 2391 GLU cc_start: 0.9461 (tp30) cc_final: 0.9214 (tp30) REVERT: D 2422 TYR cc_start: 0.7079 (OUTLIER) cc_final: 0.6528 (t80) REVERT: D 2424 GLU cc_start: 0.8402 (pm20) cc_final: 0.8198 (pm20) REVERT: D 2601 GLN cc_start: 0.9180 (pp30) cc_final: 0.8876 (pp30) REVERT: D 2626 VAL cc_start: 0.5531 (OUTLIER) cc_final: 0.5177 (t) REVERT: C 1 MET cc_start: -0.1099 (ttp) cc_final: -0.2186 (mtp) REVERT: C 5 MET cc_start: -0.0349 (mmt) cc_final: -0.0680 (mmt) REVERT: C 13 ASP cc_start: 0.7455 (t70) cc_final: 0.6364 (t70) REVERT: C 20 GLU cc_start: 0.9323 (tm-30) cc_final: 0.9004 (tm-30) REVERT: C 74 LYS cc_start: 0.9572 (OUTLIER) cc_final: 0.9345 (ptmm) REVERT: C 106 GLU cc_start: 0.9693 (tp30) cc_final: 0.9350 (mm-30) REVERT: C 136 LYS cc_start: 0.8956 (mtmt) cc_final: 0.8517 (mmmm) REVERT: C 142 LEU cc_start: 0.8644 (mt) cc_final: 0.8297 (mp) REVERT: C 168 LYS cc_start: 0.9534 (mppt) cc_final: 0.9235 (mtmm) REVERT: C 225 LYS cc_start: 0.8137 (mttp) cc_final: 0.7788 (pttp) REVERT: C 282 TRP cc_start: 0.8721 (m100) cc_final: 0.8097 (m100) REVERT: C 415 MET cc_start: 0.4579 (tmm) cc_final: 0.4119 (mmm) REVERT: C 420 THR cc_start: 0.8324 (OUTLIER) cc_final: 0.8098 (t) REVERT: C 425 GLU cc_start: 0.8142 (tt0) cc_final: 0.7739 (tt0) REVERT: C 468 ASN cc_start: 0.9691 (m-40) cc_final: 0.9351 (p0) REVERT: C 471 ARG cc_start: 0.8815 (mpt-90) cc_final: 0.8288 (mtt-85) REVERT: C 472 SER cc_start: 0.9635 (t) cc_final: 0.9415 (p) REVERT: C 511 ARG cc_start: 0.9182 (tmt170) cc_final: 0.8444 (tmm-80) REVERT: C 517 LYS cc_start: 0.9243 (OUTLIER) cc_final: 0.8878 (mppt) REVERT: C 518 GLN cc_start: 0.9443 (mm110) cc_final: 0.8985 (mm-40) REVERT: C 557 TYR cc_start: 0.8817 (m-80) cc_final: 0.8195 (m-10) REVERT: C 558 ARG cc_start: 0.8302 (mtt180) cc_final: 0.7763 (mtt180) REVERT: C 572 GLU cc_start: 0.9105 (mt-10) cc_final: 0.8639 (tm-30) REVERT: C 576 LYS cc_start: 0.8898 (mmtm) cc_final: 0.8494 (mmtm) REVERT: C 583 LYS cc_start: 0.9181 (mttp) cc_final: 0.8952 (ptpp) REVERT: C 2197 GLU cc_start: 0.7591 (tp30) cc_final: 0.6855 (tp30) REVERT: C 2207 GLN cc_start: 0.8151 (pm20) cc_final: 0.7638 (pm20) REVERT: C 2248 GLU cc_start: 0.9511 (tt0) cc_final: 0.9038 (tm-30) REVERT: C 2293 PHE cc_start: 0.9034 (t80) cc_final: 0.8635 (t80) REVERT: C 2383 TYR cc_start: 0.8276 (t80) cc_final: 0.7795 (t80) REVERT: C 2391 GLU cc_start: 0.9477 (tp30) cc_final: 0.9241 (tp30) REVERT: C 2404 MET cc_start: 0.8549 (mtp) cc_final: 0.8180 (mtp) REVERT: C 2425 GLU cc_start: 0.9412 (OUTLIER) cc_final: 0.9064 (tp30) REVERT: C 2626 VAL cc_start: 0.5279 (OUTLIER) cc_final: 0.5015 (t) REVERT: C 2656 TYR cc_start: 0.8045 (m-10) cc_final: 0.7779 (m-10) REVERT: C 2665 GLU cc_start: 0.9146 (tt0) cc_final: 0.8714 (tp30) REVERT: C 2668 ARG cc_start: 0.8758 (mpp80) cc_final: 0.8126 (mtm-85) REVERT: C 2712 LEU cc_start: 0.9746 (OUTLIER) cc_final: 0.9501 (mt) REVERT: C 2723 MET cc_start: 0.9648 (tmm) cc_final: 0.9272 (mmt) REVERT: C 2725 GLU cc_start: 0.9358 (pt0) cc_final: 0.9132 (tm-30) outliers start: 458 outliers final: 319 residues processed: 1546 average time/residue: 0.4641 time to fit residues: 1222.0306 Evaluate side-chains 1555 residues out of total 7860 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 351 poor density : 1204 time to evaluate : 4.484 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 15 CYS Chi-restraints excluded: chain B residue 28 SER Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 51 LYS Chi-restraints excluded: chain B residue 63 MET Chi-restraints excluded: chain B residue 67 SER Chi-restraints excluded: chain B residue 69 GLN Chi-restraints excluded: chain B residue 74 LYS Chi-restraints excluded: chain B residue 101 LYS Chi-restraints excluded: chain B residue 126 LEU Chi-restraints excluded: chain B residue 131 TYR Chi-restraints excluded: chain B residue 134 VAL Chi-restraints excluded: chain B residue 177 VAL Chi-restraints excluded: chain B residue 206 CYS Chi-restraints excluded: chain B residue 218 TRP Chi-restraints excluded: chain B residue 221 VAL Chi-restraints excluded: chain B residue 226 TRP Chi-restraints excluded: chain B residue 239 VAL Chi-restraints excluded: chain B residue 262 VAL Chi-restraints excluded: chain B residue 276 THR Chi-restraints excluded: chain B residue 283 GLU Chi-restraints excluded: chain B residue 284 VAL Chi-restraints excluded: chain B residue 305 PHE Chi-restraints excluded: chain B residue 314 LEU Chi-restraints excluded: chain B residue 358 VAL Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 395 THR Chi-restraints excluded: chain B residue 426 ASP Chi-restraints excluded: chain B residue 430 PHE Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 450 SER Chi-restraints excluded: chain B residue 455 SER Chi-restraints excluded: chain B residue 460 LEU Chi-restraints excluded: chain B residue 480 LEU Chi-restraints excluded: chain B residue 494 VAL Chi-restraints excluded: chain B residue 498 VAL Chi-restraints excluded: chain B residue 515 ILE Chi-restraints excluded: chain B residue 516 LEU Chi-restraints excluded: chain B residue 577 GLN Chi-restraints excluded: chain B residue 2189 TYR Chi-restraints excluded: chain B residue 2228 TYR Chi-restraints excluded: chain B residue 2240 ILE Chi-restraints excluded: chain B residue 2244 PHE Chi-restraints excluded: chain B residue 2249 ASP Chi-restraints excluded: chain B residue 2250 LEU Chi-restraints excluded: chain B residue 2260 LEU Chi-restraints excluded: chain B residue 2268 TRP Chi-restraints excluded: chain B residue 2275 PHE Chi-restraints excluded: chain B residue 2288 ASN Chi-restraints excluded: chain B residue 2290 LEU Chi-restraints excluded: chain B residue 2346 PHE Chi-restraints excluded: chain B residue 2357 LEU Chi-restraints excluded: chain B residue 2361 ASN Chi-restraints excluded: chain B residue 2365 LYS Chi-restraints excluded: chain B residue 2369 LEU Chi-restraints excluded: chain B residue 2387 VAL Chi-restraints excluded: chain B residue 2399 LEU Chi-restraints excluded: chain B residue 2400 LEU Chi-restraints excluded: chain B residue 2414 SER Chi-restraints excluded: chain B residue 2418 PHE Chi-restraints excluded: chain B residue 2421 VAL Chi-restraints excluded: chain B residue 2422 TYR Chi-restraints excluded: chain B residue 2425 GLU Chi-restraints excluded: chain B residue 2452 VAL Chi-restraints excluded: chain B residue 2457 ILE Chi-restraints excluded: chain B residue 2462 PHE Chi-restraints excluded: chain B residue 2531 LEU Chi-restraints excluded: chain B residue 2535 ILE Chi-restraints excluded: chain B residue 2539 LEU Chi-restraints excluded: chain B residue 2566 ARG Chi-restraints excluded: chain B residue 2569 TYR Chi-restraints excluded: chain B residue 2571 LEU Chi-restraints excluded: chain B residue 2572 LEU Chi-restraints excluded: chain B residue 2578 ILE Chi-restraints excluded: chain B residue 2581 VAL Chi-restraints excluded: chain B residue 2591 ASP Chi-restraints excluded: chain B residue 2593 PHE Chi-restraints excluded: chain B residue 2613 ILE Chi-restraints excluded: chain B residue 2622 ASP Chi-restraints excluded: chain B residue 2626 VAL Chi-restraints excluded: chain B residue 2631 HIS Chi-restraints excluded: chain B residue 2672 LEU Chi-restraints excluded: chain B residue 2684 VAL Chi-restraints excluded: chain B residue 2707 LYS Chi-restraints excluded: chain B residue 2721 ASP Chi-restraints excluded: chain B residue 2733 ILE Chi-restraints excluded: chain A residue 15 CYS Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain A residue 69 GLN Chi-restraints excluded: chain A residue 74 LYS Chi-restraints excluded: chain A residue 104 GLU Chi-restraints excluded: chain A residue 110 LEU Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 131 TYR Chi-restraints excluded: chain A residue 222 LEU Chi-restraints excluded: chain A residue 224 MET Chi-restraints excluded: chain A residue 239 VAL Chi-restraints excluded: chain A residue 262 VAL Chi-restraints excluded: chain A residue 276 THR Chi-restraints excluded: chain A residue 284 VAL Chi-restraints excluded: chain A residue 287 VAL Chi-restraints excluded: chain A residue 303 PHE Chi-restraints excluded: chain A residue 314 LEU Chi-restraints excluded: chain A residue 358 VAL Chi-restraints excluded: chain A residue 395 THR Chi-restraints excluded: chain A residue 430 PHE Chi-restraints excluded: chain A residue 443 LEU Chi-restraints excluded: chain A residue 450 SER Chi-restraints excluded: chain A residue 455 SER Chi-restraints excluded: chain A residue 460 LEU Chi-restraints excluded: chain A residue 465 ILE Chi-restraints excluded: chain A residue 476 LEU Chi-restraints excluded: chain A residue 480 LEU Chi-restraints excluded: chain A residue 494 VAL Chi-restraints excluded: chain A residue 498 VAL Chi-restraints excluded: chain A residue 510 MET Chi-restraints excluded: chain A residue 516 LEU Chi-restraints excluded: chain A residue 522 LEU Chi-restraints excluded: chain A residue 573 TYR Chi-restraints excluded: chain A residue 577 GLN Chi-restraints excluded: chain A residue 2189 TYR Chi-restraints excluded: chain A residue 2206 GLU Chi-restraints excluded: chain A residue 2221 LYS Chi-restraints excluded: chain A residue 2228 TYR Chi-restraints excluded: chain A residue 2260 LEU Chi-restraints excluded: chain A residue 2268 TRP Chi-restraints excluded: chain A residue 2275 PHE Chi-restraints excluded: chain A residue 2288 ASN Chi-restraints excluded: chain A residue 2290 LEU Chi-restraints excluded: chain A residue 2337 ILE Chi-restraints excluded: chain A residue 2346 PHE Chi-restraints excluded: chain A residue 2347 SER Chi-restraints excluded: chain A residue 2350 LEU Chi-restraints excluded: chain A residue 2357 LEU Chi-restraints excluded: chain A residue 2361 ASN Chi-restraints excluded: chain A residue 2365 LYS Chi-restraints excluded: chain A residue 2369 LEU Chi-restraints excluded: chain A residue 2387 VAL Chi-restraints excluded: chain A residue 2399 LEU Chi-restraints excluded: chain A residue 2400 LEU Chi-restraints excluded: chain A residue 2414 SER Chi-restraints excluded: chain A residue 2421 VAL Chi-restraints excluded: chain A residue 2422 TYR Chi-restraints excluded: chain A residue 2425 GLU Chi-restraints excluded: chain A residue 2430 VAL Chi-restraints excluded: chain A residue 2435 THR Chi-restraints excluded: chain A residue 2452 VAL Chi-restraints excluded: chain A residue 2457 ILE Chi-restraints excluded: chain A residue 2462 PHE Chi-restraints excluded: chain A residue 2531 LEU Chi-restraints excluded: chain A residue 2532 LEU Chi-restraints excluded: chain A residue 2535 ILE Chi-restraints excluded: chain A residue 2539 LEU Chi-restraints excluded: chain A residue 2553 LEU Chi-restraints excluded: chain A residue 2566 ARG Chi-restraints excluded: chain A residue 2569 TYR Chi-restraints excluded: chain A residue 2571 LEU Chi-restraints excluded: chain A residue 2572 LEU Chi-restraints excluded: chain A residue 2578 ILE Chi-restraints excluded: chain A residue 2586 PHE Chi-restraints excluded: chain A residue 2591 ASP Chi-restraints excluded: chain A residue 2593 PHE Chi-restraints excluded: chain A residue 2596 LEU Chi-restraints excluded: chain A residue 2599 GLU Chi-restraints excluded: chain A residue 2613 ILE Chi-restraints excluded: chain A residue 2616 LEU Chi-restraints excluded: chain A residue 2622 ASP Chi-restraints excluded: chain A residue 2624 LYS Chi-restraints excluded: chain A residue 2626 VAL Chi-restraints excluded: chain A residue 2631 HIS Chi-restraints excluded: chain A residue 2672 LEU Chi-restraints excluded: chain A residue 2684 VAL Chi-restraints excluded: chain A residue 2703 GLU Chi-restraints excluded: chain A residue 2715 GLN Chi-restraints excluded: chain A residue 2721 ASP Chi-restraints excluded: chain A residue 2733 ILE Chi-restraints excluded: chain D residue 15 CYS Chi-restraints excluded: chain D residue 23 THR Chi-restraints excluded: chain D residue 28 SER Chi-restraints excluded: chain D residue 57 LEU Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 69 GLN Chi-restraints excluded: chain D residue 74 LYS Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 126 LEU Chi-restraints excluded: chain D residue 131 TYR Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 206 CYS Chi-restraints excluded: chain D residue 221 VAL Chi-restraints excluded: chain D residue 226 TRP Chi-restraints excluded: chain D residue 239 VAL Chi-restraints excluded: chain D residue 261 HIS Chi-restraints excluded: chain D residue 262 VAL Chi-restraints excluded: chain D residue 276 THR Chi-restraints excluded: chain D residue 284 VAL Chi-restraints excluded: chain D residue 287 VAL Chi-restraints excluded: chain D residue 303 PHE Chi-restraints excluded: chain D residue 314 LEU Chi-restraints excluded: chain D residue 358 VAL Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 392 HIS Chi-restraints excluded: chain D residue 395 THR Chi-restraints excluded: chain D residue 430 PHE Chi-restraints excluded: chain D residue 443 LEU Chi-restraints excluded: chain D residue 450 SER Chi-restraints excluded: chain D residue 455 SER Chi-restraints excluded: chain D residue 460 LEU Chi-restraints excluded: chain D residue 476 LEU Chi-restraints excluded: chain D residue 480 LEU Chi-restraints excluded: chain D residue 494 VAL Chi-restraints excluded: chain D residue 498 VAL Chi-restraints excluded: chain D residue 509 LEU Chi-restraints excluded: chain D residue 517 LYS Chi-restraints excluded: chain D residue 522 LEU Chi-restraints excluded: chain D residue 2189 TYR Chi-restraints excluded: chain D residue 2203 ARG Chi-restraints excluded: chain D residue 2206 GLU Chi-restraints excluded: chain D residue 2217 GLU Chi-restraints excluded: chain D residue 2221 LYS Chi-restraints excluded: chain D residue 2240 ILE Chi-restraints excluded: chain D residue 2244 PHE Chi-restraints excluded: chain D residue 2249 ASP Chi-restraints excluded: chain D residue 2260 LEU Chi-restraints excluded: chain D residue 2275 PHE Chi-restraints excluded: chain D residue 2288 ASN Chi-restraints excluded: chain D residue 2290 LEU Chi-restraints excluded: chain D residue 2337 ILE Chi-restraints excluded: chain D residue 2346 PHE Chi-restraints excluded: chain D residue 2350 LEU Chi-restraints excluded: chain D residue 2357 LEU Chi-restraints excluded: chain D residue 2361 ASN Chi-restraints excluded: chain D residue 2365 LYS Chi-restraints excluded: chain D residue 2369 LEU Chi-restraints excluded: chain D residue 2387 VAL Chi-restraints excluded: chain D residue 2399 LEU Chi-restraints excluded: chain D residue 2414 SER Chi-restraints excluded: chain D residue 2418 PHE Chi-restraints excluded: chain D residue 2419 ASP Chi-restraints excluded: chain D residue 2421 VAL Chi-restraints excluded: chain D residue 2422 TYR Chi-restraints excluded: chain D residue 2441 ILE Chi-restraints excluded: chain D residue 2452 VAL Chi-restraints excluded: chain D residue 2454 LEU Chi-restraints excluded: chain D residue 2531 LEU Chi-restraints excluded: chain D residue 2535 ILE Chi-restraints excluded: chain D residue 2539 LEU Chi-restraints excluded: chain D residue 2553 LEU Chi-restraints excluded: chain D residue 2566 ARG Chi-restraints excluded: chain D residue 2569 TYR Chi-restraints excluded: chain D residue 2571 LEU Chi-restraints excluded: chain D residue 2572 LEU Chi-restraints excluded: chain D residue 2578 ILE Chi-restraints excluded: chain D residue 2585 ILE Chi-restraints excluded: chain D residue 2591 ASP Chi-restraints excluded: chain D residue 2593 PHE Chi-restraints excluded: chain D residue 2599 GLU Chi-restraints excluded: chain D residue 2622 ASP Chi-restraints excluded: chain D residue 2624 LYS Chi-restraints excluded: chain D residue 2626 VAL Chi-restraints excluded: chain D residue 2631 HIS Chi-restraints excluded: chain D residue 2672 LEU Chi-restraints excluded: chain D residue 2684 VAL Chi-restraints excluded: chain D residue 2712 LEU Chi-restraints excluded: chain D residue 2715 GLN Chi-restraints excluded: chain D residue 2722 GLN Chi-restraints excluded: chain D residue 2733 ILE Chi-restraints excluded: chain C residue 15 CYS Chi-restraints excluded: chain C residue 28 SER Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 63 MET Chi-restraints excluded: chain C residue 69 GLN Chi-restraints excluded: chain C residue 74 LYS Chi-restraints excluded: chain C residue 101 LYS Chi-restraints excluded: chain C residue 131 TYR Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 206 CYS Chi-restraints excluded: chain C residue 224 MET Chi-restraints excluded: chain C residue 239 VAL Chi-restraints excluded: chain C residue 262 VAL Chi-restraints excluded: chain C residue 276 THR Chi-restraints excluded: chain C residue 283 GLU Chi-restraints excluded: chain C residue 284 VAL Chi-restraints excluded: chain C residue 303 PHE Chi-restraints excluded: chain C residue 314 LEU Chi-restraints excluded: chain C residue 358 VAL Chi-restraints excluded: chain C residue 395 THR Chi-restraints excluded: chain C residue 400 HIS Chi-restraints excluded: chain C residue 420 THR Chi-restraints excluded: chain C residue 430 PHE Chi-restraints excluded: chain C residue 443 LEU Chi-restraints excluded: chain C residue 450 SER Chi-restraints excluded: chain C residue 455 SER Chi-restraints excluded: chain C residue 460 LEU Chi-restraints excluded: chain C residue 480 LEU Chi-restraints excluded: chain C residue 494 VAL Chi-restraints excluded: chain C residue 498 VAL Chi-restraints excluded: chain C residue 509 LEU Chi-restraints excluded: chain C residue 510 MET Chi-restraints excluded: chain C residue 516 LEU Chi-restraints excluded: chain C residue 517 LYS Chi-restraints excluded: chain C residue 524 GLN Chi-restraints excluded: chain C residue 577 GLN Chi-restraints excluded: chain C residue 2187 GLU Chi-restraints excluded: chain C residue 2189 TYR Chi-restraints excluded: chain C residue 2221 LYS Chi-restraints excluded: chain C residue 2240 ILE Chi-restraints excluded: chain C residue 2249 ASP Chi-restraints excluded: chain C residue 2260 LEU Chi-restraints excluded: chain C residue 2275 PHE Chi-restraints excluded: chain C residue 2278 SER Chi-restraints excluded: chain C residue 2288 ASN Chi-restraints excluded: chain C residue 2290 LEU Chi-restraints excluded: chain C residue 2294 PHE Chi-restraints excluded: chain C residue 2346 PHE Chi-restraints excluded: chain C residue 2347 SER Chi-restraints excluded: chain C residue 2357 LEU Chi-restraints excluded: chain C residue 2365 LYS Chi-restraints excluded: chain C residue 2369 LEU Chi-restraints excluded: chain C residue 2387 VAL Chi-restraints excluded: chain C residue 2388 LEU Chi-restraints excluded: chain C residue 2399 LEU Chi-restraints excluded: chain C residue 2414 SER Chi-restraints excluded: chain C residue 2418 PHE Chi-restraints excluded: chain C residue 2419 ASP Chi-restraints excluded: chain C residue 2421 VAL Chi-restraints excluded: chain C residue 2422 TYR Chi-restraints excluded: chain C residue 2425 GLU Chi-restraints excluded: chain C residue 2427 LEU Chi-restraints excluded: chain C residue 2452 VAL Chi-restraints excluded: chain C residue 2531 LEU Chi-restraints excluded: chain C residue 2535 ILE Chi-restraints excluded: chain C residue 2539 LEU Chi-restraints excluded: chain C residue 2566 ARG Chi-restraints excluded: chain C residue 2569 TYR Chi-restraints excluded: chain C residue 2571 LEU Chi-restraints excluded: chain C residue 2572 LEU Chi-restraints excluded: chain C residue 2578 ILE Chi-restraints excluded: chain C residue 2591 ASP Chi-restraints excluded: chain C residue 2593 PHE Chi-restraints excluded: chain C residue 2596 LEU Chi-restraints excluded: chain C residue 2599 GLU Chi-restraints excluded: chain C residue 2622 ASP Chi-restraints excluded: chain C residue 2624 LYS Chi-restraints excluded: chain C residue 2626 VAL Chi-restraints excluded: chain C residue 2631 HIS Chi-restraints excluded: chain C residue 2672 LEU Chi-restraints excluded: chain C residue 2684 VAL Chi-restraints excluded: chain C residue 2712 LEU Chi-restraints excluded: chain C residue 2715 GLN Chi-restraints excluded: chain C residue 2721 ASP Chi-restraints excluded: chain C residue 2733 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 868 random chunks: chunk 698 optimal weight: 5.9990 chunk 476 optimal weight: 1.9990 chunk 12 optimal weight: 4.9990 chunk 624 optimal weight: 9.9990 chunk 346 optimal weight: 30.0000 chunk 715 optimal weight: 50.0000 chunk 579 optimal weight: 20.0000 chunk 0 optimal weight: 20.0000 chunk 428 optimal weight: 10.0000 chunk 753 optimal weight: 50.0000 chunk 211 optimal weight: 2.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 392 HIS ** B 564 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2697 ASN ** B2699 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 90 ASN ** A 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 571 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2395 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2699 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 261 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 524 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2395 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 392 HIS ** C2255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7177 moved from start: 0.5277 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 52020 Z= 0.277 Angle : 0.835 16.130 68312 Z= 0.433 Chirality : 0.052 0.282 5124 Planarity : 0.004 0.062 10340 Dihedral : 8.380 80.577 9211 Min Nonbonded Distance : 2.408 Molprobity Statistics. All-atom Clashscore : 19.79 Ramachandran Plot: Outliers : 0.38 % Allowed : 10.47 % Favored : 89.15 % Rotamer: Outliers : 11.78 % Allowed : 31.95 % Favored : 56.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.26 % 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: -0.80 (0.09), residues: 8528 helix: 1.27 (0.08), residues: 5128 sheet: -1.76 (0.36), residues: 228 loop : -3.70 (0.09), residues: 3172 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.059 0.002 TRP B2276 HIS 0.021 0.002 HIS D2395 PHE 0.047 0.003 PHE A 263 TYR 0.024 0.002 TYR A 66 ARG 0.008 0.001 ARG B2618 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1701 residues out of total 7860 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 434 poor density : 1267 time to evaluate : 4.489 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 1 MET cc_start: -0.1465 (ttp) cc_final: -0.2229 (mtp) REVERT: B 5 MET cc_start: -0.0787 (mmt) cc_final: -0.1118 (mmt) REVERT: B 13 ASP cc_start: 0.7483 (t70) cc_final: 0.6500 (t70) REVERT: B 20 GLU cc_start: 0.9501 (tm-30) cc_final: 0.9136 (tm-30) REVERT: B 116 GLN cc_start: 0.9352 (mp10) cc_final: 0.8969 (mm-40) REVERT: B 136 LYS cc_start: 0.8961 (mtmt) cc_final: 0.8572 (mmmm) REVERT: B 168 LYS cc_start: 0.9521 (mppt) cc_final: 0.9201 (mtmm) REVERT: B 218 TRP cc_start: 0.7189 (OUTLIER) cc_final: 0.6603 (m-10) REVERT: B 225 LYS cc_start: 0.8254 (mttp) cc_final: 0.7822 (pttp) REVERT: B 282 TRP cc_start: 0.8685 (m100) cc_final: 0.7911 (m100) REVERT: B 285 GLU cc_start: 0.7097 (mt-10) cc_final: 0.6788 (mp0) REVERT: B 303 PHE cc_start: 0.8559 (OUTLIER) cc_final: 0.8133 (m-10) REVERT: B 304 ARG cc_start: 0.7410 (ptt-90) cc_final: 0.7169 (ptp90) REVERT: B 415 MET cc_start: 0.4925 (tmm) cc_final: 0.4513 (tmm) REVERT: B 425 GLU cc_start: 0.8658 (tp30) cc_final: 0.8266 (tp30) REVERT: B 441 ARG cc_start: 0.8956 (ptm160) cc_final: 0.8732 (ptm-80) REVERT: B 468 ASN cc_start: 0.9721 (m-40) cc_final: 0.9359 (p0) REVERT: B 471 ARG cc_start: 0.8860 (mpt-90) cc_final: 0.8269 (mtt-85) REVERT: B 504 ARG cc_start: 0.8680 (mmm-85) cc_final: 0.8406 (mmm-85) REVERT: B 511 ARG cc_start: 0.9093 (tmt170) cc_final: 0.8490 (ttp80) REVERT: B 517 LYS cc_start: 0.9253 (OUTLIER) cc_final: 0.8937 (mppt) REVERT: B 518 GLN cc_start: 0.9334 (mm110) cc_final: 0.8922 (mm-40) REVERT: B 553 CYS cc_start: 0.9379 (m) cc_final: 0.9041 (m) REVERT: B 557 TYR cc_start: 0.8825 (m-80) cc_final: 0.8442 (m-10) REVERT: B 572 GLU cc_start: 0.9113 (pt0) cc_final: 0.8891 (pt0) REVERT: B 583 LYS cc_start: 0.9146 (mttp) cc_final: 0.8866 (mtmm) REVERT: B 2197 GLU cc_start: 0.7438 (tp30) cc_final: 0.6956 (tp30) REVERT: B 2226 ARG cc_start: 0.9112 (OUTLIER) cc_final: 0.8675 (tpp80) REVERT: B 2228 TYR cc_start: 0.7334 (OUTLIER) cc_final: 0.6890 (m-80) REVERT: B 2248 GLU cc_start: 0.9506 (tt0) cc_final: 0.9062 (tm-30) REVERT: B 2257 GLN cc_start: 0.9555 (tt0) cc_final: 0.9263 (tm-30) REVERT: B 2293 PHE cc_start: 0.9180 (t80) cc_final: 0.8672 (t80) REVERT: B 2370 MET cc_start: 0.9053 (mmm) cc_final: 0.8561 (mmm) REVERT: B 2383 TYR cc_start: 0.8362 (t80) cc_final: 0.7909 (t80) REVERT: B 2422 TYR cc_start: 0.6804 (OUTLIER) cc_final: 0.6140 (t80) REVERT: B 2460 TYR cc_start: 0.8842 (t80) cc_final: 0.8242 (t80) REVERT: B 2462 PHE cc_start: 0.9207 (OUTLIER) cc_final: 0.8596 (t80) REVERT: B 2464 LYS cc_start: 0.9474 (ptmm) cc_final: 0.9227 (pttm) REVERT: B 2623 ASN cc_start: 0.8665 (OUTLIER) cc_final: 0.8311 (m-40) REVERT: B 2626 VAL cc_start: 0.5247 (OUTLIER) cc_final: 0.4938 (t) REVERT: B 2669 GLU cc_start: 0.9247 (mp0) cc_final: 0.8998 (mp0) REVERT: B 2707 LYS cc_start: 0.9782 (OUTLIER) cc_final: 0.9501 (ptmt) REVERT: B 2720 LYS cc_start: 0.9315 (tppt) cc_final: 0.9073 (pptt) REVERT: A 1 MET cc_start: -0.2220 (ttp) cc_final: -0.3581 (mmm) REVERT: A 5 MET cc_start: -0.0810 (mmt) cc_final: -0.1638 (mmt) REVERT: A 13 ASP cc_start: 0.7542 (t70) cc_final: 0.6588 (t70) REVERT: A 20 GLU cc_start: 0.9412 (tm-30) cc_final: 0.9098 (tm-30) REVERT: A 110 LEU cc_start: 0.8846 (OUTLIER) cc_final: 0.8334 (mp) REVERT: A 116 GLN cc_start: 0.9333 (mp10) cc_final: 0.8935 (mm-40) REVERT: A 128 SER cc_start: 0.9562 (m) cc_final: 0.9074 (p) REVERT: A 136 LYS cc_start: 0.8883 (mtmt) cc_final: 0.8513 (mmmt) REVERT: A 142 LEU cc_start: 0.8560 (mt) cc_final: 0.8160 (mp) REVERT: A 168 LYS cc_start: 0.9522 (mppt) cc_final: 0.9193 (mtmm) REVERT: A 225 LYS cc_start: 0.8000 (mttp) cc_final: 0.7742 (pttp) REVERT: A 241 ARG cc_start: 0.8463 (mtp180) cc_final: 0.8219 (mtp180) REVERT: A 282 TRP cc_start: 0.8580 (m100) cc_final: 0.7834 (m100) REVERT: A 415 MET cc_start: 0.5205 (tmm) cc_final: 0.4409 (tpt) REVERT: A 425 GLU cc_start: 0.8572 (tp30) cc_final: 0.8345 (tp30) REVERT: A 441 ARG cc_start: 0.8930 (ptp-170) cc_final: 0.8671 (ptm-80) REVERT: A 468 ASN cc_start: 0.9626 (m-40) cc_final: 0.9301 (p0) REVERT: A 471 ARG cc_start: 0.8743 (mpt-90) cc_final: 0.8238 (mtt-85) REVERT: A 477 LEU cc_start: 0.9881 (mt) cc_final: 0.9559 (tp) REVERT: A 511 ARG cc_start: 0.9349 (tmt170) cc_final: 0.8517 (tmm-80) REVERT: A 516 LEU cc_start: 0.9257 (OUTLIER) cc_final: 0.8849 (mt) REVERT: A 518 GLN cc_start: 0.9415 (mm110) cc_final: 0.9128 (mm-40) REVERT: A 524 GLN cc_start: 0.9322 (tm-30) cc_final: 0.9081 (tm-30) REVERT: A 557 TYR cc_start: 0.8820 (m-80) cc_final: 0.8497 (m-10) REVERT: A 558 ARG cc_start: 0.8189 (mtt180) cc_final: 0.7734 (mtt180) REVERT: A 562 HIS cc_start: 0.8608 (m-70) cc_final: 0.8019 (m90) REVERT: A 573 TYR cc_start: 0.9241 (OUTLIER) cc_final: 0.8650 (t80) REVERT: A 583 LYS cc_start: 0.9133 (mttp) cc_final: 0.8851 (mtmm) REVERT: A 2197 GLU cc_start: 0.7893 (tp30) cc_final: 0.7589 (tp30) REVERT: A 2205 MET cc_start: 0.8891 (mmm) cc_final: 0.8626 (mmm) REVERT: A 2207 GLN cc_start: 0.7916 (pm20) cc_final: 0.7369 (pm20) REVERT: A 2226 ARG cc_start: 0.9031 (tpp80) cc_final: 0.8773 (tpp80) REVERT: A 2248 GLU cc_start: 0.9359 (OUTLIER) cc_final: 0.8900 (tm-30) REVERT: A 2254 MET cc_start: 0.9264 (tpt) cc_final: 0.9046 (tpt) REVERT: A 2267 TYR cc_start: 0.9158 (t80) cc_final: 0.8906 (m-80) REVERT: A 2293 PHE cc_start: 0.9052 (t80) cc_final: 0.8646 (t80) REVERT: A 2370 MET cc_start: 0.9071 (mmm) cc_final: 0.8642 (mmm) REVERT: A 2375 ASN cc_start: 0.8795 (OUTLIER) cc_final: 0.8372 (m110) REVERT: A 2383 TYR cc_start: 0.8373 (t80) cc_final: 0.7701 (t80) REVERT: A 2422 TYR cc_start: 0.6996 (OUTLIER) cc_final: 0.6470 (t80) REVERT: A 2424 GLU cc_start: 0.8824 (OUTLIER) cc_final: 0.8497 (pm20) REVERT: A 2425 GLU cc_start: 0.9411 (OUTLIER) cc_final: 0.9143 (tp30) REVERT: A 2460 TYR cc_start: 0.8837 (t80) cc_final: 0.8371 (t80) REVERT: A 2462 PHE cc_start: 0.9151 (OUTLIER) cc_final: 0.8458 (t80) REVERT: A 2613 ILE cc_start: 0.9208 (OUTLIER) cc_final: 0.8982 (pp) REVERT: A 2623 ASN cc_start: 0.8366 (m-40) cc_final: 0.8036 (m-40) REVERT: A 2626 VAL cc_start: 0.5341 (OUTLIER) cc_final: 0.4942 (t) REVERT: A 2656 TYR cc_start: 0.8052 (m-10) cc_final: 0.7787 (m-10) REVERT: A 2665 GLU cc_start: 0.9350 (tp30) cc_final: 0.9121 (tp30) REVERT: A 2666 MET cc_start: 0.9200 (tmm) cc_final: 0.8842 (tmm) REVERT: A 2725 GLU cc_start: 0.9187 (tm-30) cc_final: 0.8844 (mt-10) REVERT: D 1 MET cc_start: -0.0505 (ttp) cc_final: -0.0848 (ttt) REVERT: D 5 MET cc_start: -0.0258 (mmt) cc_final: -0.0559 (mmt) REVERT: D 20 GLU cc_start: 0.9389 (tm-30) cc_final: 0.9005 (tm-30) REVERT: D 74 LYS cc_start: 0.9462 (OUTLIER) cc_final: 0.9250 (ptmm) REVERT: D 110 LEU cc_start: 0.8716 (OUTLIER) cc_final: 0.7874 (mp) REVERT: D 128 SER cc_start: 0.9652 (m) cc_final: 0.9388 (p) REVERT: D 136 LYS cc_start: 0.8974 (mtmt) cc_final: 0.8548 (mmmm) REVERT: D 142 LEU cc_start: 0.8622 (mt) cc_final: 0.8295 (mp) REVERT: D 225 LYS cc_start: 0.8076 (mttp) cc_final: 0.7809 (pttp) REVERT: D 261 HIS cc_start: 0.3975 (OUTLIER) cc_final: 0.3132 (t70) REVERT: D 282 TRP cc_start: 0.8777 (m100) cc_final: 0.8083 (m100) REVERT: D 415 MET cc_start: 0.5102 (tmm) cc_final: 0.4122 (mmm) REVERT: D 468 ASN cc_start: 0.9576 (m-40) cc_final: 0.9296 (p0) REVERT: D 471 ARG cc_start: 0.8963 (mpt-90) cc_final: 0.8463 (mtt-85) REVERT: D 511 ARG cc_start: 0.9287 (tmt170) cc_final: 0.8692 (ttp80) REVERT: D 517 LYS cc_start: 0.9281 (OUTLIER) cc_final: 0.8958 (mppt) REVERT: D 518 GLN cc_start: 0.9232 (mm110) cc_final: 0.8894 (mm-40) REVERT: D 557 TYR cc_start: 0.8807 (m-80) cc_final: 0.8454 (m-10) REVERT: D 558 ARG cc_start: 0.8434 (mtt180) cc_final: 0.8051 (mtt180) REVERT: D 583 LYS cc_start: 0.9058 (mttp) cc_final: 0.8816 (mtmm) REVERT: D 2197 GLU cc_start: 0.7625 (tp30) cc_final: 0.7026 (tp30) REVERT: D 2207 GLN cc_start: 0.8424 (pm20) cc_final: 0.8077 (pm20) REVERT: D 2226 ARG cc_start: 0.9254 (tpm170) cc_final: 0.8793 (tpp80) REVERT: D 2228 TYR cc_start: 0.7484 (OUTLIER) cc_final: 0.7035 (m-80) REVERT: D 2248 GLU cc_start: 0.9390 (tt0) cc_final: 0.8906 (tm-30) REVERT: D 2267 TYR cc_start: 0.9174 (t80) cc_final: 0.8910 (m-80) REVERT: D 2293 PHE cc_start: 0.9077 (t80) cc_final: 0.8566 (t80) REVERT: D 2370 MET cc_start: 0.9017 (mmm) cc_final: 0.8678 (mmm) REVERT: D 2383 TYR cc_start: 0.8351 (t80) cc_final: 0.7892 (t80) REVERT: D 2391 GLU cc_start: 0.9482 (tp30) cc_final: 0.9242 (tp30) REVERT: D 2422 TYR cc_start: 0.7353 (OUTLIER) cc_final: 0.6825 (t80) REVERT: D 2424 GLU cc_start: 0.8389 (pm20) cc_final: 0.8044 (pm20) REVERT: D 2425 GLU cc_start: 0.9327 (tp30) cc_final: 0.8874 (tp30) REVERT: D 2531 LEU cc_start: 0.8198 (OUTLIER) cc_final: 0.7919 (mm) REVERT: D 2576 MET cc_start: 0.8045 (OUTLIER) cc_final: 0.7789 (mpt) REVERT: D 2601 GLN cc_start: 0.9167 (pp30) cc_final: 0.8844 (pp30) REVERT: D 2623 ASN cc_start: 0.8225 (m-40) cc_final: 0.7978 (m-40) REVERT: D 2626 VAL cc_start: 0.5572 (OUTLIER) cc_final: 0.5157 (t) REVERT: D 2665 GLU cc_start: 0.9099 (tp30) cc_final: 0.8829 (tp30) REVERT: D 2725 GLU cc_start: 0.9288 (tm-30) cc_final: 0.8934 (pt0) REVERT: C 1 MET cc_start: -0.0733 (ttp) cc_final: -0.1861 (mtp) REVERT: C 5 MET cc_start: -0.0642 (mmt) cc_final: -0.0925 (mmt) REVERT: C 13 ASP cc_start: 0.7445 (t70) cc_final: 0.6358 (t70) REVERT: C 20 GLU cc_start: 0.9437 (tm-30) cc_final: 0.9156 (tm-30) REVERT: C 74 LYS cc_start: 0.9579 (OUTLIER) cc_final: 0.9364 (ptmm) REVERT: C 109 LYS cc_start: 0.8852 (mttm) cc_final: 0.8383 (mttm) REVERT: C 110 LEU cc_start: 0.8789 (OUTLIER) cc_final: 0.8036 (mp) REVERT: C 116 GLN cc_start: 0.9318 (mp10) cc_final: 0.8988 (mm-40) REVERT: C 136 LYS cc_start: 0.8952 (mtmt) cc_final: 0.8479 (mmmm) REVERT: C 142 LEU cc_start: 0.8625 (mt) cc_final: 0.8277 (mp) REVERT: C 168 LYS cc_start: 0.9507 (mppt) cc_final: 0.9231 (mtmm) REVERT: C 225 LYS cc_start: 0.8098 (mttp) cc_final: 0.7790 (pttp) REVERT: C 261 HIS cc_start: 0.4397 (OUTLIER) cc_final: 0.3725 (t70) REVERT: C 282 TRP cc_start: 0.8761 (m100) cc_final: 0.8058 (m100) REVERT: C 314 LEU cc_start: 0.5747 (OUTLIER) cc_final: 0.5009 (pt) REVERT: C 415 MET cc_start: 0.4763 (tmm) cc_final: 0.4095 (mmm) REVERT: C 420 THR cc_start: 0.8230 (OUTLIER) cc_final: 0.7946 (t) REVERT: C 425 GLU cc_start: 0.8075 (tt0) cc_final: 0.7705 (tt0) REVERT: C 468 ASN cc_start: 0.9692 (m-40) cc_final: 0.9344 (p0) REVERT: C 471 ARG cc_start: 0.8759 (mpt-90) cc_final: 0.8257 (mtt-85) REVERT: C 472 SER cc_start: 0.9647 (t) cc_final: 0.9431 (p) REVERT: C 511 ARG cc_start: 0.9176 (tmt170) cc_final: 0.8318 (tmm-80) REVERT: C 516 LEU cc_start: 0.9215 (OUTLIER) cc_final: 0.8794 (mt) REVERT: C 517 LYS cc_start: 0.9281 (OUTLIER) cc_final: 0.8872 (mppt) REVERT: C 518 GLN cc_start: 0.9386 (mm110) cc_final: 0.8936 (mm-40) REVERT: C 557 TYR cc_start: 0.8815 (m-80) cc_final: 0.8204 (m-10) REVERT: C 572 GLU cc_start: 0.9106 (mt-10) cc_final: 0.8630 (tm-30) REVERT: C 576 LYS cc_start: 0.8896 (mmtm) cc_final: 0.8436 (mmtm) REVERT: C 583 LYS cc_start: 0.9185 (mttp) cc_final: 0.8943 (pttm) REVERT: C 2197 GLU cc_start: 0.7618 (tp30) cc_final: 0.6931 (tp30) REVERT: C 2207 GLN cc_start: 0.8247 (pm20) cc_final: 0.7748 (pm20) REVERT: C 2228 TYR cc_start: 0.7657 (OUTLIER) cc_final: 0.7174 (m-80) REVERT: C 2248 GLU cc_start: 0.9438 (tt0) cc_final: 0.8966 (tm-30) REVERT: C 2293 PHE cc_start: 0.9023 (t80) cc_final: 0.8609 (t80) REVERT: C 2383 TYR cc_start: 0.8354 (t80) cc_final: 0.7833 (t80) REVERT: C 2391 GLU cc_start: 0.9526 (tp30) cc_final: 0.8978 (tp30) REVERT: C 2404 MET cc_start: 0.8570 (mtp) cc_final: 0.8181 (mtp) REVERT: C 2531 LEU cc_start: 0.8251 (OUTLIER) cc_final: 0.7977 (mm) REVERT: C 2626 VAL cc_start: 0.5208 (OUTLIER) cc_final: 0.4768 (t) REVERT: C 2656 TYR cc_start: 0.8002 (m-10) cc_final: 0.7782 (m-10) REVERT: C 2723 MET cc_start: 0.9651 (tmm) cc_final: 0.9287 (mpp) outliers start: 434 outliers final: 322 residues processed: 1504 average time/residue: 0.4715 time to fit residues: 1200.0469 Evaluate side-chains 1565 residues out of total 7860 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 362 poor density : 1203 time to evaluate : 4.543 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 15 CYS Chi-restraints excluded: chain B residue 28 SER Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 63 MET Chi-restraints excluded: chain B residue 67 SER Chi-restraints excluded: chain B residue 69 GLN Chi-restraints excluded: chain B residue 74 LYS Chi-restraints excluded: chain B residue 101 LYS Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 126 LEU Chi-restraints excluded: chain B residue 131 TYR Chi-restraints excluded: chain B residue 134 VAL Chi-restraints excluded: chain B residue 206 CYS Chi-restraints excluded: chain B residue 218 TRP Chi-restraints excluded: chain B residue 226 TRP Chi-restraints excluded: chain B residue 239 VAL Chi-restraints excluded: chain B residue 240 VAL Chi-restraints excluded: chain B residue 262 VAL Chi-restraints excluded: chain B residue 303 PHE Chi-restraints excluded: chain B residue 305 PHE Chi-restraints excluded: chain B residue 314 LEU Chi-restraints excluded: chain B residue 358 VAL Chi-restraints excluded: chain B residue 395 THR Chi-restraints excluded: chain B residue 430 PHE Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 450 SER Chi-restraints excluded: chain B residue 455 SER Chi-restraints excluded: chain B residue 460 LEU Chi-restraints excluded: chain B residue 480 LEU Chi-restraints excluded: chain B residue 494 VAL Chi-restraints excluded: chain B residue 498 VAL Chi-restraints excluded: chain B residue 509 LEU Chi-restraints excluded: chain B residue 515 ILE Chi-restraints excluded: chain B residue 516 LEU Chi-restraints excluded: chain B residue 517 LYS Chi-restraints excluded: chain B residue 577 GLN Chi-restraints excluded: chain B residue 2189 TYR Chi-restraints excluded: chain B residue 2206 GLU Chi-restraints excluded: chain B residue 2219 LEU Chi-restraints excluded: chain B residue 2226 ARG Chi-restraints excluded: chain B residue 2228 TYR Chi-restraints excluded: chain B residue 2240 ILE Chi-restraints excluded: chain B residue 2249 ASP Chi-restraints excluded: chain B residue 2250 LEU Chi-restraints excluded: chain B residue 2260 LEU Chi-restraints excluded: chain B residue 2275 PHE Chi-restraints excluded: chain B residue 2288 ASN Chi-restraints excluded: chain B residue 2290 LEU Chi-restraints excluded: chain B residue 2337 ILE Chi-restraints excluded: chain B residue 2347 SER Chi-restraints excluded: chain B residue 2350 LEU Chi-restraints excluded: chain B residue 2357 LEU Chi-restraints excluded: chain B residue 2361 ASN Chi-restraints excluded: chain B residue 2364 ASN Chi-restraints excluded: chain B residue 2365 LYS Chi-restraints excluded: chain B residue 2369 LEU Chi-restraints excluded: chain B residue 2387 VAL Chi-restraints excluded: chain B residue 2399 LEU Chi-restraints excluded: chain B residue 2414 SER Chi-restraints excluded: chain B residue 2418 PHE Chi-restraints excluded: chain B residue 2421 VAL Chi-restraints excluded: chain B residue 2422 TYR Chi-restraints excluded: chain B residue 2425 GLU Chi-restraints excluded: chain B residue 2452 VAL Chi-restraints excluded: chain B residue 2457 ILE Chi-restraints excluded: chain B residue 2462 PHE Chi-restraints excluded: chain B residue 2531 LEU Chi-restraints excluded: chain B residue 2535 ILE Chi-restraints excluded: chain B residue 2539 LEU Chi-restraints excluded: chain B residue 2553 LEU Chi-restraints excluded: chain B residue 2566 ARG Chi-restraints excluded: chain B residue 2569 TYR Chi-restraints excluded: chain B residue 2571 LEU Chi-restraints excluded: chain B residue 2572 LEU Chi-restraints excluded: chain B residue 2578 ILE Chi-restraints excluded: chain B residue 2581 VAL Chi-restraints excluded: chain B residue 2591 ASP Chi-restraints excluded: chain B residue 2593 PHE Chi-restraints excluded: chain B residue 2599 GLU Chi-restraints excluded: chain B residue 2622 ASP Chi-restraints excluded: chain B residue 2623 ASN Chi-restraints excluded: chain B residue 2626 VAL Chi-restraints excluded: chain B residue 2631 HIS Chi-restraints excluded: chain B residue 2672 LEU Chi-restraints excluded: chain B residue 2684 VAL Chi-restraints excluded: chain B residue 2697 ASN Chi-restraints excluded: chain B residue 2707 LYS Chi-restraints excluded: chain B residue 2721 ASP Chi-restraints excluded: chain B residue 2733 ILE Chi-restraints excluded: chain A residue 15 CYS Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain A residue 63 MET Chi-restraints excluded: chain A residue 69 GLN Chi-restraints excluded: chain A residue 101 LYS Chi-restraints excluded: chain A residue 110 LEU Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 131 TYR Chi-restraints excluded: chain A residue 221 VAL Chi-restraints excluded: chain A residue 224 MET Chi-restraints excluded: chain A residue 226 TRP Chi-restraints excluded: chain A residue 235 LYS Chi-restraints excluded: chain A residue 239 VAL Chi-restraints excluded: chain A residue 262 VAL Chi-restraints excluded: chain A residue 276 THR Chi-restraints excluded: chain A residue 284 VAL Chi-restraints excluded: chain A residue 287 VAL Chi-restraints excluded: chain A residue 303 PHE Chi-restraints excluded: chain A residue 314 LEU Chi-restraints excluded: chain A residue 358 VAL Chi-restraints excluded: chain A residue 395 THR Chi-restraints excluded: chain A residue 430 PHE Chi-restraints excluded: chain A residue 443 LEU Chi-restraints excluded: chain A residue 450 SER Chi-restraints excluded: chain A residue 455 SER Chi-restraints excluded: chain A residue 460 LEU Chi-restraints excluded: chain A residue 465 ILE Chi-restraints excluded: chain A residue 476 LEU Chi-restraints excluded: chain A residue 480 LEU Chi-restraints excluded: chain A residue 494 VAL Chi-restraints excluded: chain A residue 498 VAL Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 510 MET Chi-restraints excluded: chain A residue 516 LEU Chi-restraints excluded: chain A residue 573 TYR Chi-restraints excluded: chain A residue 577 GLN Chi-restraints excluded: chain A residue 2189 TYR Chi-restraints excluded: chain A residue 2206 GLU Chi-restraints excluded: chain A residue 2219 LEU Chi-restraints excluded: chain A residue 2221 LYS Chi-restraints excluded: chain A residue 2228 TYR Chi-restraints excluded: chain A residue 2240 ILE Chi-restraints excluded: chain A residue 2244 PHE Chi-restraints excluded: chain A residue 2248 GLU Chi-restraints excluded: chain A residue 2260 LEU Chi-restraints excluded: chain A residue 2275 PHE Chi-restraints excluded: chain A residue 2283 LEU Chi-restraints excluded: chain A residue 2288 ASN Chi-restraints excluded: chain A residue 2290 LEU Chi-restraints excluded: chain A residue 2337 ILE Chi-restraints excluded: chain A residue 2346 PHE Chi-restraints excluded: chain A residue 2350 LEU Chi-restraints excluded: chain A residue 2357 LEU Chi-restraints excluded: chain A residue 2365 LYS Chi-restraints excluded: chain A residue 2369 LEU Chi-restraints excluded: chain A residue 2375 ASN Chi-restraints excluded: chain A residue 2387 VAL Chi-restraints excluded: chain A residue 2399 LEU Chi-restraints excluded: chain A residue 2414 SER Chi-restraints excluded: chain A residue 2418 PHE Chi-restraints excluded: chain A residue 2421 VAL Chi-restraints excluded: chain A residue 2422 TYR Chi-restraints excluded: chain A residue 2424 GLU Chi-restraints excluded: chain A residue 2425 GLU Chi-restraints excluded: chain A residue 2430 VAL Chi-restraints excluded: chain A residue 2435 THR Chi-restraints excluded: chain A residue 2441 ILE Chi-restraints excluded: chain A residue 2452 VAL Chi-restraints excluded: chain A residue 2457 ILE Chi-restraints excluded: chain A residue 2462 PHE Chi-restraints excluded: chain A residue 2531 LEU Chi-restraints excluded: chain A residue 2535 ILE Chi-restraints excluded: chain A residue 2539 LEU Chi-restraints excluded: chain A residue 2566 ARG Chi-restraints excluded: chain A residue 2569 TYR Chi-restraints excluded: chain A residue 2571 LEU Chi-restraints excluded: chain A residue 2572 LEU Chi-restraints excluded: chain A residue 2578 ILE Chi-restraints excluded: chain A residue 2586 PHE Chi-restraints excluded: chain A residue 2591 ASP Chi-restraints excluded: chain A residue 2593 PHE Chi-restraints excluded: chain A residue 2596 LEU Chi-restraints excluded: chain A residue 2599 GLU Chi-restraints excluded: chain A residue 2607 LEU Chi-restraints excluded: chain A residue 2613 ILE Chi-restraints excluded: chain A residue 2616 LEU Chi-restraints excluded: chain A residue 2622 ASP Chi-restraints excluded: chain A residue 2624 LYS Chi-restraints excluded: chain A residue 2626 VAL Chi-restraints excluded: chain A residue 2631 HIS Chi-restraints excluded: chain A residue 2672 LEU Chi-restraints excluded: chain A residue 2684 VAL Chi-restraints excluded: chain A residue 2721 ASP Chi-restraints excluded: chain A residue 2733 ILE Chi-restraints excluded: chain D residue 15 CYS Chi-restraints excluded: chain D residue 23 THR Chi-restraints excluded: chain D residue 57 LEU Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 69 GLN Chi-restraints excluded: chain D residue 74 LYS Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 126 LEU Chi-restraints excluded: chain D residue 131 TYR Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 206 CYS Chi-restraints excluded: chain D residue 221 VAL Chi-restraints excluded: chain D residue 226 TRP Chi-restraints excluded: chain D residue 239 VAL Chi-restraints excluded: chain D residue 261 HIS Chi-restraints excluded: chain D residue 262 VAL Chi-restraints excluded: chain D residue 276 THR Chi-restraints excluded: chain D residue 284 VAL Chi-restraints excluded: chain D residue 287 VAL Chi-restraints excluded: chain D residue 303 PHE Chi-restraints excluded: chain D residue 314 LEU Chi-restraints excluded: chain D residue 358 VAL Chi-restraints excluded: chain D residue 395 THR Chi-restraints excluded: chain D residue 397 THR Chi-restraints excluded: chain D residue 430 PHE Chi-restraints excluded: chain D residue 433 VAL Chi-restraints excluded: chain D residue 443 LEU Chi-restraints excluded: chain D residue 450 SER Chi-restraints excluded: chain D residue 455 SER Chi-restraints excluded: chain D residue 460 LEU Chi-restraints excluded: chain D residue 476 LEU Chi-restraints excluded: chain D residue 480 LEU Chi-restraints excluded: chain D residue 494 VAL Chi-restraints excluded: chain D residue 498 VAL Chi-restraints excluded: chain D residue 509 LEU Chi-restraints excluded: chain D residue 516 LEU Chi-restraints excluded: chain D residue 517 LYS Chi-restraints excluded: chain D residue 2189 TYR Chi-restraints excluded: chain D residue 2203 ARG Chi-restraints excluded: chain D residue 2206 GLU Chi-restraints excluded: chain D residue 2217 GLU Chi-restraints excluded: chain D residue 2221 LYS Chi-restraints excluded: chain D residue 2228 TYR Chi-restraints excluded: chain D residue 2240 ILE Chi-restraints excluded: chain D residue 2244 PHE Chi-restraints excluded: chain D residue 2249 ASP Chi-restraints excluded: chain D residue 2260 LEU Chi-restraints excluded: chain D residue 2275 PHE Chi-restraints excluded: chain D residue 2288 ASN Chi-restraints excluded: chain D residue 2290 LEU Chi-restraints excluded: chain D residue 2337 ILE Chi-restraints excluded: chain D residue 2346 PHE Chi-restraints excluded: chain D residue 2350 LEU Chi-restraints excluded: chain D residue 2357 LEU Chi-restraints excluded: chain D residue 2361 ASN Chi-restraints excluded: chain D residue 2365 LYS Chi-restraints excluded: chain D residue 2387 VAL Chi-restraints excluded: chain D residue 2399 LEU Chi-restraints excluded: chain D residue 2414 SER Chi-restraints excluded: chain D residue 2418 PHE Chi-restraints excluded: chain D residue 2419 ASP Chi-restraints excluded: chain D residue 2421 VAL Chi-restraints excluded: chain D residue 2422 TYR Chi-restraints excluded: chain D residue 2441 ILE Chi-restraints excluded: chain D residue 2452 VAL Chi-restraints excluded: chain D residue 2457 ILE Chi-restraints excluded: chain D residue 2462 PHE Chi-restraints excluded: chain D residue 2531 LEU Chi-restraints excluded: chain D residue 2535 ILE Chi-restraints excluded: chain D residue 2539 LEU Chi-restraints excluded: chain D residue 2553 LEU Chi-restraints excluded: chain D residue 2566 ARG Chi-restraints excluded: chain D residue 2569 TYR Chi-restraints excluded: chain D residue 2571 LEU Chi-restraints excluded: chain D residue 2572 LEU Chi-restraints excluded: chain D residue 2576 MET Chi-restraints excluded: chain D residue 2578 ILE Chi-restraints excluded: chain D residue 2585 ILE Chi-restraints excluded: chain D residue 2591 ASP Chi-restraints excluded: chain D residue 2593 PHE Chi-restraints excluded: chain D residue 2616 LEU Chi-restraints excluded: chain D residue 2622 ASP Chi-restraints excluded: chain D residue 2624 LYS Chi-restraints excluded: chain D residue 2626 VAL Chi-restraints excluded: chain D residue 2631 HIS Chi-restraints excluded: chain D residue 2672 LEU Chi-restraints excluded: chain D residue 2684 VAL Chi-restraints excluded: chain D residue 2715 GLN Chi-restraints excluded: chain D residue 2722 GLN Chi-restraints excluded: chain D residue 2733 ILE Chi-restraints excluded: chain C residue 15 CYS Chi-restraints excluded: chain C residue 28 SER Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 63 MET Chi-restraints excluded: chain C residue 69 GLN Chi-restraints excluded: chain C residue 74 LYS Chi-restraints excluded: chain C residue 87 VAL Chi-restraints excluded: chain C residue 101 LYS Chi-restraints excluded: chain C residue 110 LEU Chi-restraints excluded: chain C residue 126 LEU Chi-restraints excluded: chain C residue 131 TYR Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 206 CYS Chi-restraints excluded: chain C residue 224 MET Chi-restraints excluded: chain C residue 226 TRP Chi-restraints excluded: chain C residue 239 VAL Chi-restraints excluded: chain C residue 261 HIS Chi-restraints excluded: chain C residue 262 VAL Chi-restraints excluded: chain C residue 284 VAL Chi-restraints excluded: chain C residue 287 VAL Chi-restraints excluded: chain C residue 303 PHE Chi-restraints excluded: chain C residue 314 LEU Chi-restraints excluded: chain C residue 358 VAL Chi-restraints excluded: chain C residue 395 THR Chi-restraints excluded: chain C residue 420 THR Chi-restraints excluded: chain C residue 430 PHE Chi-restraints excluded: chain C residue 443 LEU Chi-restraints excluded: chain C residue 450 SER Chi-restraints excluded: chain C residue 455 SER Chi-restraints excluded: chain C residue 460 LEU Chi-restraints excluded: chain C residue 480 LEU Chi-restraints excluded: chain C residue 494 VAL Chi-restraints excluded: chain C residue 498 VAL Chi-restraints excluded: chain C residue 509 LEU Chi-restraints excluded: chain C residue 510 MET Chi-restraints excluded: chain C residue 516 LEU Chi-restraints excluded: chain C residue 517 LYS Chi-restraints excluded: chain C residue 577 GLN Chi-restraints excluded: chain C residue 2187 GLU Chi-restraints excluded: chain C residue 2189 TYR Chi-restraints excluded: chain C residue 2206 GLU Chi-restraints excluded: chain C residue 2221 LYS Chi-restraints excluded: chain C residue 2228 TYR Chi-restraints excluded: chain C residue 2240 ILE Chi-restraints excluded: chain C residue 2244 PHE Chi-restraints excluded: chain C residue 2249 ASP Chi-restraints excluded: chain C residue 2250 LEU Chi-restraints excluded: chain C residue 2260 LEU Chi-restraints excluded: chain C residue 2275 PHE Chi-restraints excluded: chain C residue 2278 SER Chi-restraints excluded: chain C residue 2283 LEU Chi-restraints excluded: chain C residue 2290 LEU Chi-restraints excluded: chain C residue 2294 PHE Chi-restraints excluded: chain C residue 2347 SER Chi-restraints excluded: chain C residue 2350 LEU Chi-restraints excluded: chain C residue 2361 ASN Chi-restraints excluded: chain C residue 2365 LYS Chi-restraints excluded: chain C residue 2369 LEU Chi-restraints excluded: chain C residue 2387 VAL Chi-restraints excluded: chain C residue 2399 LEU Chi-restraints excluded: chain C residue 2414 SER Chi-restraints excluded: chain C residue 2418 PHE Chi-restraints excluded: chain C residue 2419 ASP Chi-restraints excluded: chain C residue 2421 VAL Chi-restraints excluded: chain C residue 2422 TYR Chi-restraints excluded: chain C residue 2452 VAL Chi-restraints excluded: chain C residue 2462 PHE Chi-restraints excluded: chain C residue 2531 LEU Chi-restraints excluded: chain C residue 2535 ILE Chi-restraints excluded: chain C residue 2539 LEU Chi-restraints excluded: chain C residue 2566 ARG Chi-restraints excluded: chain C residue 2569 TYR Chi-restraints excluded: chain C residue 2571 LEU Chi-restraints excluded: chain C residue 2572 LEU Chi-restraints excluded: chain C residue 2578 ILE Chi-restraints excluded: chain C residue 2581 VAL Chi-restraints excluded: chain C residue 2591 ASP Chi-restraints excluded: chain C residue 2593 PHE Chi-restraints excluded: chain C residue 2596 LEU Chi-restraints excluded: chain C residue 2616 LEU Chi-restraints excluded: chain C residue 2622 ASP Chi-restraints excluded: chain C residue 2624 LYS Chi-restraints excluded: chain C residue 2626 VAL Chi-restraints excluded: chain C residue 2631 HIS Chi-restraints excluded: chain C residue 2672 LEU Chi-restraints excluded: chain C residue 2684 VAL Chi-restraints excluded: chain C residue 2715 GLN Chi-restraints excluded: chain C residue 2733 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 868 random chunks: chunk 282 optimal weight: 6.9990 chunk 755 optimal weight: 50.0000 chunk 165 optimal weight: 20.0000 chunk 492 optimal weight: 9.9990 chunk 207 optimal weight: 5.9990 chunk 839 optimal weight: 0.8980 chunk 697 optimal weight: 7.9990 chunk 388 optimal weight: 7.9990 chunk 69 optimal weight: 50.0000 chunk 277 optimal weight: 20.0000 chunk 440 optimal weight: 8.9990 overall best weight: 5.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 564 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 571 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2395 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2699 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 261 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 392 HIS D 524 GLN ** D 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 392 HIS ** C 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7203 moved from start: 0.5582 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 52020 Z= 0.298 Angle : 0.844 15.844 68312 Z= 0.440 Chirality : 0.053 0.277 5124 Planarity : 0.004 0.061 10340 Dihedral : 8.236 85.739 9187 Min Nonbonded Distance : 2.330 Molprobity Statistics. All-atom Clashscore : 20.21 Ramachandran Plot: Outliers : 0.34 % Allowed : 10.91 % Favored : 88.75 % Rotamer: Outliers : 12.49 % Allowed : 33.06 % Favored : 54.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.29 % 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: -0.68 (0.10), residues: 8528 helix: 1.40 (0.08), residues: 5088 sheet: -1.70 (0.33), residues: 268 loop : -3.67 (0.09), residues: 3172 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.072 0.003 TRP B2276 HIS 0.018 0.002 HIS D2395 PHE 0.046 0.003 PHE C2355 TYR 0.027 0.002 TYR A 66 ARG 0.009 0.001 ARG B2618 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1717 residues out of total 7860 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 460 poor density : 1257 time to evaluate : 5.639 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 1 MET cc_start: -0.1671 (ttp) cc_final: -0.2458 (mtp) REVERT: B 5 MET cc_start: -0.0334 (mmt) cc_final: -0.0693 (mmt) REVERT: B 13 ASP cc_start: 0.7612 (t70) cc_final: 0.6532 (t70) REVERT: B 20 GLU cc_start: 0.9559 (tm-30) cc_final: 0.9197 (tm-30) REVERT: B 63 MET cc_start: 0.8755 (OUTLIER) cc_final: 0.8356 (ppp) REVERT: B 116 GLN cc_start: 0.9329 (mp10) cc_final: 0.8927 (mm-40) REVERT: B 136 LYS cc_start: 0.8987 (mtmt) cc_final: 0.8740 (mmmt) REVERT: B 142 LEU cc_start: 0.8707 (mt) cc_final: 0.8378 (mp) REVERT: B 168 LYS cc_start: 0.9536 (mppt) cc_final: 0.9290 (mtmm) REVERT: B 218 TRP cc_start: 0.7200 (OUTLIER) cc_final: 0.6709 (m-10) REVERT: B 225 LYS cc_start: 0.8141 (mttp) cc_final: 0.7733 (pttp) REVERT: B 261 HIS cc_start: 0.5330 (OUTLIER) cc_final: 0.4397 (t70) REVERT: B 282 TRP cc_start: 0.8700 (m100) cc_final: 0.7819 (m100) REVERT: B 285 GLU cc_start: 0.7361 (mt-10) cc_final: 0.7061 (mp0) REVERT: B 286 VAL cc_start: 0.9474 (t) cc_final: 0.9178 (t) REVERT: B 303 PHE cc_start: 0.8721 (OUTLIER) cc_final: 0.8392 (m-10) REVERT: B 304 ARG cc_start: 0.7374 (ptt-90) cc_final: 0.6787 (ptp90) REVERT: B 306 LYS cc_start: 0.8018 (ttmt) cc_final: 0.7763 (mtmt) REVERT: B 441 ARG cc_start: 0.8995 (ptm160) cc_final: 0.8603 (ptm-80) REVERT: B 468 ASN cc_start: 0.9728 (m-40) cc_final: 0.9363 (p0) REVERT: B 471 ARG cc_start: 0.8873 (mpt-90) cc_final: 0.8276 (mtt-85) REVERT: B 511 ARG cc_start: 0.8981 (tmt170) cc_final: 0.8193 (tmm-80) REVERT: B 517 LYS cc_start: 0.9253 (OUTLIER) cc_final: 0.8936 (mppt) REVERT: B 518 GLN cc_start: 0.9185 (mm110) cc_final: 0.8804 (mm-40) REVERT: B 539 GLU cc_start: 0.9332 (mp0) cc_final: 0.9018 (pm20) REVERT: B 557 TYR cc_start: 0.8861 (m-80) cc_final: 0.8442 (m-10) REVERT: B 571 GLN cc_start: 0.9169 (OUTLIER) cc_final: 0.8856 (mp10) REVERT: B 572 GLU cc_start: 0.9058 (pt0) cc_final: 0.8648 (pt0) REVERT: B 583 LYS cc_start: 0.9173 (mttp) cc_final: 0.8894 (mtmm) REVERT: B 2197 GLU cc_start: 0.7367 (tp30) cc_final: 0.6948 (tp30) REVERT: B 2217 GLU cc_start: 0.8261 (OUTLIER) cc_final: 0.7957 (pt0) REVERT: B 2226 ARG cc_start: 0.9116 (OUTLIER) cc_final: 0.8689 (tpp80) REVERT: B 2248 GLU cc_start: 0.9446 (tt0) cc_final: 0.9002 (tm-30) REVERT: B 2257 GLN cc_start: 0.9673 (tt0) cc_final: 0.9275 (tm-30) REVERT: B 2293 PHE cc_start: 0.9183 (t80) cc_final: 0.8657 (t80) REVERT: B 2346 PHE cc_start: 0.8998 (OUTLIER) cc_final: 0.8693 (p90) REVERT: B 2370 MET cc_start: 0.9135 (mmm) cc_final: 0.8700 (mmm) REVERT: B 2383 TYR cc_start: 0.8422 (t80) cc_final: 0.8067 (t80) REVERT: B 2422 TYR cc_start: 0.6661 (OUTLIER) cc_final: 0.6053 (t80) REVERT: B 2425 GLU cc_start: 0.9330 (OUTLIER) cc_final: 0.9082 (tp30) REVERT: B 2460 TYR cc_start: 0.8903 (t80) cc_final: 0.8360 (t80) REVERT: B 2462 PHE cc_start: 0.9217 (OUTLIER) cc_final: 0.8670 (t80) REVERT: B 2622 ASP cc_start: 0.7819 (OUTLIER) cc_final: 0.6825 (t70) REVERT: B 2623 ASN cc_start: 0.8571 (OUTLIER) cc_final: 0.8147 (m-40) REVERT: B 2626 VAL cc_start: 0.5362 (OUTLIER) cc_final: 0.4957 (t) REVERT: B 2665 GLU cc_start: 0.9379 (tt0) cc_final: 0.8532 (tp30) REVERT: B 2669 GLU cc_start: 0.9253 (mp0) cc_final: 0.8563 (mp0) REVERT: B 2678 MET cc_start: 0.8620 (tpp) cc_final: 0.8348 (tpp) REVERT: B 2725 GLU cc_start: 0.9138 (tm-30) cc_final: 0.8799 (pt0) REVERT: A 1 MET cc_start: -0.2147 (ttp) cc_final: -0.3513 (mmm) REVERT: A 5 MET cc_start: -0.0770 (mmt) cc_final: -0.1638 (mmt) REVERT: A 13 ASP cc_start: 0.7542 (t70) cc_final: 0.6611 (t70) REVERT: A 20 GLU cc_start: 0.9559 (tm-30) cc_final: 0.9272 (tm-30) REVERT: A 110 LEU cc_start: 0.8855 (OUTLIER) cc_final: 0.8156 (mp) REVERT: A 116 GLN cc_start: 0.9314 (mp10) cc_final: 0.8873 (mm-40) REVERT: A 128 SER cc_start: 0.9430 (m) cc_final: 0.8914 (p) REVERT: A 136 LYS cc_start: 0.8930 (mtmt) cc_final: 0.8693 (mmmt) REVERT: A 142 LEU cc_start: 0.8634 (mt) cc_final: 0.8299 (mp) REVERT: A 160 TRP cc_start: 0.7227 (OUTLIER) cc_final: 0.6433 (m-90) REVERT: A 168 LYS cc_start: 0.9491 (mppt) cc_final: 0.9210 (mtmm) REVERT: A 218 TRP cc_start: 0.7538 (OUTLIER) cc_final: 0.6548 (m-10) REVERT: A 225 LYS cc_start: 0.8023 (mttp) cc_final: 0.7776 (pttp) REVERT: A 261 HIS cc_start: 0.4037 (OUTLIER) cc_final: 0.3488 (t70) REVERT: A 282 TRP cc_start: 0.8598 (m100) cc_final: 0.7734 (m100) REVERT: A 415 MET cc_start: 0.5187 (tmm) cc_final: 0.4888 (tmm) REVERT: A 441 ARG cc_start: 0.8943 (ptp-170) cc_final: 0.8673 (ptm-80) REVERT: A 468 ASN cc_start: 0.9630 (m-40) cc_final: 0.9301 (p0) REVERT: A 471 ARG cc_start: 0.8853 (mpt-90) cc_final: 0.8309 (mtt-85) REVERT: A 477 LEU cc_start: 0.9884 (mt) cc_final: 0.9546 (tp) REVERT: A 511 ARG cc_start: 0.9327 (tmt170) cc_final: 0.8473 (tmm-80) REVERT: A 516 LEU cc_start: 0.9232 (OUTLIER) cc_final: 0.8849 (mt) REVERT: A 518 GLN cc_start: 0.9412 (mm110) cc_final: 0.9036 (mm-40) REVERT: A 524 GLN cc_start: 0.9347 (tm-30) cc_final: 0.9113 (tm-30) REVERT: A 557 TYR cc_start: 0.8867 (m-80) cc_final: 0.8558 (m-10) REVERT: A 558 ARG cc_start: 0.8175 (mtt180) cc_final: 0.7631 (mtt180) REVERT: A 562 HIS cc_start: 0.8654 (m-70) cc_final: 0.8168 (m90) REVERT: A 573 TYR cc_start: 0.9212 (OUTLIER) cc_final: 0.8674 (t80) REVERT: A 583 LYS cc_start: 0.9193 (mttp) cc_final: 0.8925 (mtmm) REVERT: A 2197 GLU cc_start: 0.7873 (tp30) cc_final: 0.7581 (tp30) REVERT: A 2205 MET cc_start: 0.8877 (mmm) cc_final: 0.8634 (mmm) REVERT: A 2207 GLN cc_start: 0.8010 (pm20) cc_final: 0.7436 (pm20) REVERT: A 2226 ARG cc_start: 0.9048 (tpp80) cc_final: 0.8815 (tpp80) REVERT: A 2248 GLU cc_start: 0.9422 (OUTLIER) cc_final: 0.8957 (tm-30) REVERT: A 2254 MET cc_start: 0.9274 (tpt) cc_final: 0.9028 (tpt) REVERT: A 2267 TYR cc_start: 0.9220 (t80) cc_final: 0.8949 (m-80) REVERT: A 2293 PHE cc_start: 0.9002 (t80) cc_final: 0.8593 (t80) REVERT: A 2370 MET cc_start: 0.8967 (mmm) cc_final: 0.8570 (mmm) REVERT: A 2383 TYR cc_start: 0.8389 (t80) cc_final: 0.7791 (t80) REVERT: A 2422 TYR cc_start: 0.6869 (OUTLIER) cc_final: 0.6346 (t80) REVERT: A 2425 GLU cc_start: 0.9393 (OUTLIER) cc_final: 0.9141 (tp30) REVERT: A 2460 TYR cc_start: 0.8900 (t80) cc_final: 0.8487 (t80) REVERT: A 2462 PHE cc_start: 0.9162 (OUTLIER) cc_final: 0.8540 (t80) REVERT: A 2605 GLU cc_start: 0.8994 (tt0) cc_final: 0.8554 (tm-30) REVERT: A 2623 ASN cc_start: 0.8357 (OUTLIER) cc_final: 0.7977 (m-40) REVERT: A 2626 VAL cc_start: 0.5359 (OUTLIER) cc_final: 0.5023 (t) REVERT: A 2656 TYR cc_start: 0.8115 (m-10) cc_final: 0.7859 (m-10) REVERT: A 2665 GLU cc_start: 0.9353 (tp30) cc_final: 0.8715 (tp30) REVERT: A 2666 MET cc_start: 0.9186 (tmm) cc_final: 0.8820 (tmm) REVERT: A 2721 ASP cc_start: 0.9225 (OUTLIER) cc_final: 0.8998 (p0) REVERT: D 1 MET cc_start: -0.0699 (ttp) cc_final: -0.1023 (ttt) REVERT: D 5 MET cc_start: -0.0354 (mmt) cc_final: -0.0632 (mmt) REVERT: D 13 ASP cc_start: 0.7685 (t70) cc_final: 0.6995 (t70) REVERT: D 20 GLU cc_start: 0.9414 (tm-30) cc_final: 0.9028 (tm-30) REVERT: D 63 MET cc_start: 0.8728 (OUTLIER) cc_final: 0.8329 (ppp) REVERT: D 74 LYS cc_start: 0.9527 (OUTLIER) cc_final: 0.9304 (ptmm) REVERT: D 82 SER cc_start: 0.8718 (t) cc_final: 0.8517 (p) REVERT: D 110 LEU cc_start: 0.8845 (OUTLIER) cc_final: 0.8052 (mp) REVERT: D 116 GLN cc_start: 0.9313 (mp10) cc_final: 0.8904 (mm-40) REVERT: D 128 SER cc_start: 0.9664 (m) cc_final: 0.9419 (p) REVERT: D 136 LYS cc_start: 0.9020 (mtmt) cc_final: 0.8585 (mmmm) REVERT: D 142 LEU cc_start: 0.8671 (mt) cc_final: 0.8328 (mp) REVERT: D 168 LYS cc_start: 0.9362 (mmtt) cc_final: 0.8794 (ptpp) REVERT: D 218 TRP cc_start: 0.7167 (OUTLIER) cc_final: 0.6542 (m-10) REVERT: D 261 HIS cc_start: 0.4435 (OUTLIER) cc_final: 0.3160 (t-90) REVERT: D 282 TRP cc_start: 0.8867 (m100) cc_final: 0.8061 (m100) REVERT: D 415 MET cc_start: 0.5604 (tmm) cc_final: 0.4782 (mmm) REVERT: D 468 ASN cc_start: 0.9589 (m-40) cc_final: 0.9313 (p0) REVERT: D 471 ARG cc_start: 0.8916 (mpt-90) cc_final: 0.8407 (mtt-85) REVERT: D 477 LEU cc_start: 0.9893 (mt) cc_final: 0.9582 (tt) REVERT: D 511 ARG cc_start: 0.9286 (tmt170) cc_final: 0.8724 (ttp80) REVERT: D 517 LYS cc_start: 0.9285 (OUTLIER) cc_final: 0.8861 (mppt) REVERT: D 518 GLN cc_start: 0.9212 (mm110) cc_final: 0.8891 (mm-40) REVERT: D 557 TYR cc_start: 0.8796 (m-80) cc_final: 0.8453 (m-10) REVERT: D 558 ARG cc_start: 0.8421 (mtt180) cc_final: 0.8037 (mtt180) REVERT: D 583 LYS cc_start: 0.9032 (mttp) cc_final: 0.8751 (pttm) REVERT: D 2197 GLU cc_start: 0.7477 (tp30) cc_final: 0.6863 (tp30) REVERT: D 2207 GLN cc_start: 0.8413 (pm20) cc_final: 0.8060 (pm20) REVERT: D 2226 ARG cc_start: 0.9238 (OUTLIER) cc_final: 0.8792 (tpp80) REVERT: D 2228 TYR cc_start: 0.7510 (OUTLIER) cc_final: 0.7045 (m-80) REVERT: D 2248 GLU cc_start: 0.9394 (OUTLIER) cc_final: 0.8903 (tm-30) REVERT: D 2267 TYR cc_start: 0.9249 (t80) cc_final: 0.8996 (m-80) REVERT: D 2293 PHE cc_start: 0.9075 (t80) cc_final: 0.8575 (t80) REVERT: D 2370 MET cc_start: 0.9015 (mmm) cc_final: 0.8666 (mmm) REVERT: D 2383 TYR cc_start: 0.8497 (t80) cc_final: 0.8018 (t80) REVERT: D 2391 GLU cc_start: 0.9506 (tp30) cc_final: 0.9219 (tp30) REVERT: D 2424 GLU cc_start: 0.8429 (pm20) cc_final: 0.8152 (pm20) REVERT: D 2464 LYS cc_start: 0.9555 (ptpt) cc_final: 0.9338 (pttm) REVERT: D 2531 LEU cc_start: 0.8150 (OUTLIER) cc_final: 0.7876 (mm) REVERT: D 2601 GLN cc_start: 0.9262 (pp30) cc_final: 0.8939 (pp30) REVERT: D 2626 VAL cc_start: 0.5555 (OUTLIER) cc_final: 0.5155 (t) REVERT: D 2665 GLU cc_start: 0.9123 (tp30) cc_final: 0.8851 (tp30) REVERT: C 1 MET cc_start: -0.1180 (ttp) cc_final: -0.2275 (mtp) REVERT: C 5 MET cc_start: -0.0686 (mmt) cc_final: -0.0986 (mmt) REVERT: C 13 ASP cc_start: 0.7426 (t70) cc_final: 0.6346 (t70) REVERT: C 63 MET cc_start: 0.8722 (OUTLIER) cc_final: 0.8362 (ppp) REVERT: C 74 LYS cc_start: 0.9583 (OUTLIER) cc_final: 0.9374 (ptmm) REVERT: C 106 GLU cc_start: 0.9520 (tp30) cc_final: 0.9319 (tp30) REVERT: C 109 LYS cc_start: 0.8790 (mttm) cc_final: 0.8442 (mttm) REVERT: C 110 LEU cc_start: 0.8870 (OUTLIER) cc_final: 0.8522 (mt) REVERT: C 116 GLN cc_start: 0.9278 (mp10) cc_final: 0.8923 (mm-40) REVERT: C 136 LYS cc_start: 0.9012 (mtmt) cc_final: 0.8550 (mmmm) REVERT: C 142 LEU cc_start: 0.8690 (mt) cc_final: 0.8220 (mp) REVERT: C 168 LYS cc_start: 0.9539 (mppt) cc_final: 0.9267 (mtmm) REVERT: C 218 TRP cc_start: 0.7649 (m-10) cc_final: 0.7352 (m-10) REVERT: C 261 HIS cc_start: 0.4168 (OUTLIER) cc_final: 0.3184 (t70) REVERT: C 282 TRP cc_start: 0.8798 (m100) cc_final: 0.7968 (m100) REVERT: C 285 GLU cc_start: 0.7348 (mt-10) cc_final: 0.7006 (mp0) REVERT: C 304 ARG cc_start: 0.7186 (ptt-90) cc_final: 0.6579 (ptp90) REVERT: C 420 THR cc_start: 0.8255 (OUTLIER) cc_final: 0.8054 (t) REVERT: C 425 GLU cc_start: 0.7925 (tt0) cc_final: 0.7479 (tt0) REVERT: C 468 ASN cc_start: 0.9697 (m-40) cc_final: 0.9320 (p0) REVERT: C 471 ARG cc_start: 0.8784 (mpt-90) cc_final: 0.8268 (mtt-85) REVERT: C 472 SER cc_start: 0.9668 (t) cc_final: 0.9457 (p) REVERT: C 511 ARG cc_start: 0.9219 (tmt170) cc_final: 0.8310 (tmm-80) REVERT: C 516 LEU cc_start: 0.9273 (OUTLIER) cc_final: 0.9022 (mt) REVERT: C 517 LYS cc_start: 0.9288 (OUTLIER) cc_final: 0.8912 (mppt) REVERT: C 518 GLN cc_start: 0.9385 (mm110) cc_final: 0.8925 (mm-40) REVERT: C 557 TYR cc_start: 0.8846 (m-80) cc_final: 0.8267 (m-10) REVERT: C 572 GLU cc_start: 0.9121 (mt-10) cc_final: 0.8673 (tm-30) REVERT: C 576 LYS cc_start: 0.8903 (mmtm) cc_final: 0.8482 (mmtm) REVERT: C 583 LYS cc_start: 0.9204 (mttp) cc_final: 0.8966 (pttm) REVERT: C 2187 GLU cc_start: 0.9471 (OUTLIER) cc_final: 0.8996 (mt-10) REVERT: C 2197 GLU cc_start: 0.7489 (tp30) cc_final: 0.7093 (tp30) REVERT: C 2203 ARG cc_start: 0.9114 (ptp90) cc_final: 0.8885 (ptp90) REVERT: C 2205 MET cc_start: 0.8661 (mmt) cc_final: 0.8411 (mmt) REVERT: C 2228 TYR cc_start: 0.7497 (OUTLIER) cc_final: 0.6956 (m-80) REVERT: C 2248 GLU cc_start: 0.9442 (OUTLIER) cc_final: 0.8956 (tm-30) REVERT: C 2293 PHE cc_start: 0.8975 (t80) cc_final: 0.8614 (t80) REVERT: C 2370 MET cc_start: 0.9149 (mmm) cc_final: 0.8740 (mmm) REVERT: C 2375 ASN cc_start: 0.8903 (OUTLIER) cc_final: 0.8525 (m110) REVERT: C 2383 TYR cc_start: 0.8320 (t80) cc_final: 0.7718 (t80) REVERT: C 2391 GLU cc_start: 0.9618 (tp30) cc_final: 0.9246 (tp30) REVERT: C 2404 MET cc_start: 0.8535 (mtp) cc_final: 0.8149 (mtp) REVERT: C 2425 GLU cc_start: 0.9294 (tp30) cc_final: 0.8931 (tp30) REVERT: C 2531 LEU cc_start: 0.8027 (OUTLIER) cc_final: 0.7732 (mm) REVERT: C 2579 ILE cc_start: 0.8190 (mm) cc_final: 0.7945 (mp) REVERT: C 2626 VAL cc_start: 0.5161 (OUTLIER) cc_final: 0.4713 (t) REVERT: C 2656 TYR cc_start: 0.8242 (m-10) cc_final: 0.7955 (m-10) REVERT: C 2665 GLU cc_start: 0.9093 (tp30) cc_final: 0.8802 (tp30) REVERT: C 2723 MET cc_start: 0.9653 (tmm) cc_final: 0.9293 (mpp) outliers start: 460 outliers final: 347 residues processed: 1501 average time/residue: 0.4698 time to fit residues: 1191.2944 Evaluate side-chains 1599 residues out of total 7860 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 399 poor density : 1200 time to evaluate : 4.505 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 15 CYS Chi-restraints excluded: chain B residue 28 SER Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 63 MET Chi-restraints excluded: chain B residue 67 SER Chi-restraints excluded: chain B residue 69 GLN Chi-restraints excluded: chain B residue 74 LYS Chi-restraints excluded: chain B residue 101 LYS Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 126 LEU Chi-restraints excluded: chain B residue 131 TYR Chi-restraints excluded: chain B residue 134 VAL Chi-restraints excluded: chain B residue 206 CYS Chi-restraints excluded: chain B residue 218 TRP Chi-restraints excluded: chain B residue 221 VAL Chi-restraints excluded: chain B residue 226 TRP Chi-restraints excluded: chain B residue 239 VAL Chi-restraints excluded: chain B residue 261 HIS Chi-restraints excluded: chain B residue 262 VAL Chi-restraints excluded: chain B residue 276 THR Chi-restraints excluded: chain B residue 303 PHE Chi-restraints excluded: chain B residue 305 PHE Chi-restraints excluded: chain B residue 314 LEU Chi-restraints excluded: chain B residue 358 VAL Chi-restraints excluded: chain B residue 392 HIS Chi-restraints excluded: chain B residue 395 THR Chi-restraints excluded: chain B residue 430 PHE Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 450 SER Chi-restraints excluded: chain B residue 455 SER Chi-restraints excluded: chain B residue 480 LEU Chi-restraints excluded: chain B residue 494 VAL Chi-restraints excluded: chain B residue 498 VAL Chi-restraints excluded: chain B residue 509 LEU Chi-restraints excluded: chain B residue 515 ILE Chi-restraints excluded: chain B residue 516 LEU Chi-restraints excluded: chain B residue 517 LYS Chi-restraints excluded: chain B residue 571 GLN Chi-restraints excluded: chain B residue 577 GLN Chi-restraints excluded: chain B residue 2189 TYR Chi-restraints excluded: chain B residue 2206 GLU Chi-restraints excluded: chain B residue 2217 GLU Chi-restraints excluded: chain B residue 2226 ARG Chi-restraints excluded: chain B residue 2240 ILE Chi-restraints excluded: chain B residue 2244 PHE Chi-restraints excluded: chain B residue 2249 ASP Chi-restraints excluded: chain B residue 2250 LEU Chi-restraints excluded: chain B residue 2260 LEU Chi-restraints excluded: chain B residue 2268 TRP Chi-restraints excluded: chain B residue 2275 PHE Chi-restraints excluded: chain B residue 2283 LEU Chi-restraints excluded: chain B residue 2288 ASN Chi-restraints excluded: chain B residue 2290 LEU Chi-restraints excluded: chain B residue 2337 ILE Chi-restraints excluded: chain B residue 2346 PHE Chi-restraints excluded: chain B residue 2350 LEU Chi-restraints excluded: chain B residue 2357 LEU Chi-restraints excluded: chain B residue 2365 LYS Chi-restraints excluded: chain B residue 2369 LEU Chi-restraints excluded: chain B residue 2387 VAL Chi-restraints excluded: chain B residue 2399 LEU Chi-restraints excluded: chain B residue 2414 SER Chi-restraints excluded: chain B residue 2418 PHE Chi-restraints excluded: chain B residue 2420 LEU Chi-restraints excluded: chain B residue 2421 VAL Chi-restraints excluded: chain B residue 2422 TYR Chi-restraints excluded: chain B residue 2425 GLU Chi-restraints excluded: chain B residue 2452 VAL Chi-restraints excluded: chain B residue 2457 ILE Chi-restraints excluded: chain B residue 2462 PHE Chi-restraints excluded: chain B residue 2531 LEU Chi-restraints excluded: chain B residue 2535 ILE Chi-restraints excluded: chain B residue 2539 LEU Chi-restraints excluded: chain B residue 2544 ARG Chi-restraints excluded: chain B residue 2553 LEU Chi-restraints excluded: chain B residue 2566 ARG Chi-restraints excluded: chain B residue 2569 TYR Chi-restraints excluded: chain B residue 2571 LEU Chi-restraints excluded: chain B residue 2572 LEU Chi-restraints excluded: chain B residue 2578 ILE Chi-restraints excluded: chain B residue 2581 VAL Chi-restraints excluded: chain B residue 2591 ASP Chi-restraints excluded: chain B residue 2593 PHE Chi-restraints excluded: chain B residue 2599 GLU Chi-restraints excluded: chain B residue 2616 LEU Chi-restraints excluded: chain B residue 2622 ASP Chi-restraints excluded: chain B residue 2623 ASN Chi-restraints excluded: chain B residue 2626 VAL Chi-restraints excluded: chain B residue 2631 HIS Chi-restraints excluded: chain B residue 2672 LEU Chi-restraints excluded: chain B residue 2684 VAL Chi-restraints excluded: chain B residue 2707 LYS Chi-restraints excluded: chain B residue 2721 ASP Chi-restraints excluded: chain B residue 2733 ILE Chi-restraints excluded: chain A residue 15 CYS Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain A residue 65 ARG Chi-restraints excluded: chain A residue 67 SER Chi-restraints excluded: chain A residue 69 GLN Chi-restraints excluded: chain A residue 74 LYS Chi-restraints excluded: chain A residue 101 LYS Chi-restraints excluded: chain A residue 110 LEU Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 131 TYR Chi-restraints excluded: chain A residue 160 TRP Chi-restraints excluded: chain A residue 218 TRP Chi-restraints excluded: chain A residue 222 LEU Chi-restraints excluded: chain A residue 224 MET Chi-restraints excluded: chain A residue 226 TRP Chi-restraints excluded: chain A residue 235 LYS Chi-restraints excluded: chain A residue 239 VAL Chi-restraints excluded: chain A residue 261 HIS Chi-restraints excluded: chain A residue 262 VAL Chi-restraints excluded: chain A residue 276 THR Chi-restraints excluded: chain A residue 284 VAL Chi-restraints excluded: chain A residue 287 VAL Chi-restraints excluded: chain A residue 303 PHE Chi-restraints excluded: chain A residue 314 LEU Chi-restraints excluded: chain A residue 358 VAL Chi-restraints excluded: chain A residue 395 THR Chi-restraints excluded: chain A residue 400 HIS Chi-restraints excluded: chain A residue 430 PHE Chi-restraints excluded: chain A residue 443 LEU Chi-restraints excluded: chain A residue 450 SER Chi-restraints excluded: chain A residue 455 SER Chi-restraints excluded: chain A residue 460 LEU Chi-restraints excluded: chain A residue 465 ILE Chi-restraints excluded: chain A residue 476 LEU Chi-restraints excluded: chain A residue 480 LEU Chi-restraints excluded: chain A residue 494 VAL Chi-restraints excluded: chain A residue 498 VAL Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 510 MET Chi-restraints excluded: chain A residue 516 LEU Chi-restraints excluded: chain A residue 517 LYS Chi-restraints excluded: chain A residue 571 GLN Chi-restraints excluded: chain A residue 573 TYR Chi-restraints excluded: chain A residue 577 GLN Chi-restraints excluded: chain A residue 2189 TYR Chi-restraints excluded: chain A residue 2203 ARG Chi-restraints excluded: chain A residue 2206 GLU Chi-restraints excluded: chain A residue 2219 LEU Chi-restraints excluded: chain A residue 2221 LYS Chi-restraints excluded: chain A residue 2228 TYR Chi-restraints excluded: chain A residue 2240 ILE Chi-restraints excluded: chain A residue 2248 GLU Chi-restraints excluded: chain A residue 2260 LEU Chi-restraints excluded: chain A residue 2275 PHE Chi-restraints excluded: chain A residue 2288 ASN Chi-restraints excluded: chain A residue 2290 LEU Chi-restraints excluded: chain A residue 2337 ILE Chi-restraints excluded: chain A residue 2350 LEU Chi-restraints excluded: chain A residue 2357 LEU Chi-restraints excluded: chain A residue 2364 ASN Chi-restraints excluded: chain A residue 2365 LYS Chi-restraints excluded: chain A residue 2369 LEU Chi-restraints excluded: chain A residue 2387 VAL Chi-restraints excluded: chain A residue 2399 LEU Chi-restraints excluded: chain A residue 2414 SER Chi-restraints excluded: chain A residue 2418 PHE Chi-restraints excluded: chain A residue 2421 VAL Chi-restraints excluded: chain A residue 2422 TYR Chi-restraints excluded: chain A residue 2425 GLU Chi-restraints excluded: chain A residue 2427 LEU Chi-restraints excluded: chain A residue 2430 VAL Chi-restraints excluded: chain A residue 2435 THR Chi-restraints excluded: chain A residue 2452 VAL Chi-restraints excluded: chain A residue 2457 ILE Chi-restraints excluded: chain A residue 2462 PHE Chi-restraints excluded: chain A residue 2531 LEU Chi-restraints excluded: chain A residue 2535 ILE Chi-restraints excluded: chain A residue 2539 LEU Chi-restraints excluded: chain A residue 2553 LEU Chi-restraints excluded: chain A residue 2566 ARG Chi-restraints excluded: chain A residue 2569 TYR Chi-restraints excluded: chain A residue 2571 LEU Chi-restraints excluded: chain A residue 2572 LEU Chi-restraints excluded: chain A residue 2578 ILE Chi-restraints excluded: chain A residue 2586 PHE Chi-restraints excluded: chain A residue 2591 ASP Chi-restraints excluded: chain A residue 2593 PHE Chi-restraints excluded: chain A residue 2596 LEU Chi-restraints excluded: chain A residue 2599 GLU Chi-restraints excluded: chain A residue 2614 CYS Chi-restraints excluded: chain A residue 2616 LEU Chi-restraints excluded: chain A residue 2622 ASP Chi-restraints excluded: chain A residue 2623 ASN Chi-restraints excluded: chain A residue 2624 LYS Chi-restraints excluded: chain A residue 2626 VAL Chi-restraints excluded: chain A residue 2631 HIS Chi-restraints excluded: chain A residue 2672 LEU Chi-restraints excluded: chain A residue 2684 VAL Chi-restraints excluded: chain A residue 2721 ASP Chi-restraints excluded: chain A residue 2733 ILE Chi-restraints excluded: chain D residue 15 CYS Chi-restraints excluded: chain D residue 23 THR Chi-restraints excluded: chain D residue 28 SER Chi-restraints excluded: chain D residue 29 THR Chi-restraints excluded: chain D residue 57 LEU Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 69 GLN Chi-restraints excluded: chain D residue 74 LYS Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 126 LEU Chi-restraints excluded: chain D residue 131 TYR Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 206 CYS Chi-restraints excluded: chain D residue 218 TRP Chi-restraints excluded: chain D residue 221 VAL Chi-restraints excluded: chain D residue 226 TRP Chi-restraints excluded: chain D residue 239 VAL Chi-restraints excluded: chain D residue 240 VAL Chi-restraints excluded: chain D residue 261 HIS Chi-restraints excluded: chain D residue 262 VAL Chi-restraints excluded: chain D residue 276 THR Chi-restraints excluded: chain D residue 284 VAL Chi-restraints excluded: chain D residue 287 VAL Chi-restraints excluded: chain D residue 303 PHE Chi-restraints excluded: chain D residue 314 LEU Chi-restraints excluded: chain D residue 358 VAL Chi-restraints excluded: chain D residue 392 HIS Chi-restraints excluded: chain D residue 395 THR Chi-restraints excluded: chain D residue 430 PHE Chi-restraints excluded: chain D residue 433 VAL Chi-restraints excluded: chain D residue 443 LEU Chi-restraints excluded: chain D residue 450 SER Chi-restraints excluded: chain D residue 455 SER Chi-restraints excluded: chain D residue 476 LEU Chi-restraints excluded: chain D residue 480 LEU Chi-restraints excluded: chain D residue 494 VAL Chi-restraints excluded: chain D residue 498 VAL Chi-restraints excluded: chain D residue 509 LEU Chi-restraints excluded: chain D residue 516 LEU Chi-restraints excluded: chain D residue 517 LYS Chi-restraints excluded: chain D residue 570 ASN Chi-restraints excluded: chain D residue 2189 TYR Chi-restraints excluded: chain D residue 2203 ARG Chi-restraints excluded: chain D residue 2206 GLU Chi-restraints excluded: chain D residue 2217 GLU Chi-restraints excluded: chain D residue 2221 LYS Chi-restraints excluded: chain D residue 2226 ARG Chi-restraints excluded: chain D residue 2228 TYR Chi-restraints excluded: chain D residue 2232 GLU Chi-restraints excluded: chain D residue 2240 ILE Chi-restraints excluded: chain D residue 2244 PHE Chi-restraints excluded: chain D residue 2248 GLU Chi-restraints excluded: chain D residue 2249 ASP Chi-restraints excluded: chain D residue 2260 LEU Chi-restraints excluded: chain D residue 2268 TRP Chi-restraints excluded: chain D residue 2275 PHE Chi-restraints excluded: chain D residue 2283 LEU Chi-restraints excluded: chain D residue 2288 ASN Chi-restraints excluded: chain D residue 2290 LEU Chi-restraints excluded: chain D residue 2337 ILE Chi-restraints excluded: chain D residue 2350 LEU Chi-restraints excluded: chain D residue 2357 LEU Chi-restraints excluded: chain D residue 2361 ASN Chi-restraints excluded: chain D residue 2365 LYS Chi-restraints excluded: chain D residue 2387 VAL Chi-restraints excluded: chain D residue 2399 LEU Chi-restraints excluded: chain D residue 2414 SER Chi-restraints excluded: chain D residue 2418 PHE Chi-restraints excluded: chain D residue 2419 ASP Chi-restraints excluded: chain D residue 2420 LEU Chi-restraints excluded: chain D residue 2421 VAL Chi-restraints excluded: chain D residue 2422 TYR Chi-restraints excluded: chain D residue 2430 VAL Chi-restraints excluded: chain D residue 2450 ILE Chi-restraints excluded: chain D residue 2452 VAL Chi-restraints excluded: chain D residue 2462 PHE Chi-restraints excluded: chain D residue 2531 LEU Chi-restraints excluded: chain D residue 2535 ILE Chi-restraints excluded: chain D residue 2539 LEU Chi-restraints excluded: chain D residue 2553 LEU Chi-restraints excluded: chain D residue 2566 ARG Chi-restraints excluded: chain D residue 2569 TYR Chi-restraints excluded: chain D residue 2571 LEU Chi-restraints excluded: chain D residue 2572 LEU Chi-restraints excluded: chain D residue 2578 ILE Chi-restraints excluded: chain D residue 2585 ILE Chi-restraints excluded: chain D residue 2591 ASP Chi-restraints excluded: chain D residue 2593 PHE Chi-restraints excluded: chain D residue 2607 LEU Chi-restraints excluded: chain D residue 2616 LEU Chi-restraints excluded: chain D residue 2622 ASP Chi-restraints excluded: chain D residue 2624 LYS Chi-restraints excluded: chain D residue 2626 VAL Chi-restraints excluded: chain D residue 2631 HIS Chi-restraints excluded: chain D residue 2646 VAL Chi-restraints excluded: chain D residue 2672 LEU Chi-restraints excluded: chain D residue 2684 VAL Chi-restraints excluded: chain D residue 2715 GLN Chi-restraints excluded: chain D residue 2722 GLN Chi-restraints excluded: chain D residue 2733 ILE Chi-restraints excluded: chain C residue 28 SER Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 63 MET Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain C residue 69 GLN Chi-restraints excluded: chain C residue 74 LYS Chi-restraints excluded: chain C residue 87 VAL Chi-restraints excluded: chain C residue 101 LYS Chi-restraints excluded: chain C residue 110 LEU Chi-restraints excluded: chain C residue 126 LEU Chi-restraints excluded: chain C residue 131 TYR Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 206 CYS Chi-restraints excluded: chain C residue 224 MET Chi-restraints excluded: chain C residue 226 TRP Chi-restraints excluded: chain C residue 239 VAL Chi-restraints excluded: chain C residue 240 VAL Chi-restraints excluded: chain C residue 261 HIS Chi-restraints excluded: chain C residue 262 VAL Chi-restraints excluded: chain C residue 276 THR Chi-restraints excluded: chain C residue 284 VAL Chi-restraints excluded: chain C residue 287 VAL Chi-restraints excluded: chain C residue 303 PHE Chi-restraints excluded: chain C residue 314 LEU Chi-restraints excluded: chain C residue 358 VAL Chi-restraints excluded: chain C residue 395 THR Chi-restraints excluded: chain C residue 420 THR Chi-restraints excluded: chain C residue 426 ASP Chi-restraints excluded: chain C residue 430 PHE Chi-restraints excluded: chain C residue 442 ASP Chi-restraints excluded: chain C residue 443 LEU Chi-restraints excluded: chain C residue 450 SER Chi-restraints excluded: chain C residue 455 SER Chi-restraints excluded: chain C residue 480 LEU Chi-restraints excluded: chain C residue 494 VAL Chi-restraints excluded: chain C residue 498 VAL Chi-restraints excluded: chain C residue 509 LEU Chi-restraints excluded: chain C residue 510 MET Chi-restraints excluded: chain C residue 516 LEU Chi-restraints excluded: chain C residue 517 LYS Chi-restraints excluded: chain C residue 570 ASN Chi-restraints excluded: chain C residue 573 TYR Chi-restraints excluded: chain C residue 2187 GLU Chi-restraints excluded: chain C residue 2188 PHE Chi-restraints excluded: chain C residue 2189 TYR Chi-restraints excluded: chain C residue 2206 GLU Chi-restraints excluded: chain C residue 2221 LYS Chi-restraints excluded: chain C residue 2228 TYR Chi-restraints excluded: chain C residue 2240 ILE Chi-restraints excluded: chain C residue 2244 PHE Chi-restraints excluded: chain C residue 2248 GLU Chi-restraints excluded: chain C residue 2249 ASP Chi-restraints excluded: chain C residue 2268 TRP Chi-restraints excluded: chain C residue 2275 PHE Chi-restraints excluded: chain C residue 2277 SER Chi-restraints excluded: chain C residue 2278 SER Chi-restraints excluded: chain C residue 2283 LEU Chi-restraints excluded: chain C residue 2288 ASN Chi-restraints excluded: chain C residue 2290 LEU Chi-restraints excluded: chain C residue 2294 PHE Chi-restraints excluded: chain C residue 2337 ILE Chi-restraints excluded: chain C residue 2346 PHE Chi-restraints excluded: chain C residue 2350 LEU Chi-restraints excluded: chain C residue 2361 ASN Chi-restraints excluded: chain C residue 2365 LYS Chi-restraints excluded: chain C residue 2375 ASN Chi-restraints excluded: chain C residue 2387 VAL Chi-restraints excluded: chain C residue 2399 LEU Chi-restraints excluded: chain C residue 2414 SER Chi-restraints excluded: chain C residue 2418 PHE Chi-restraints excluded: chain C residue 2419 ASP Chi-restraints excluded: chain C residue 2421 VAL Chi-restraints excluded: chain C residue 2422 TYR Chi-restraints excluded: chain C residue 2427 LEU Chi-restraints excluded: chain C residue 2430 VAL Chi-restraints excluded: chain C residue 2452 VAL Chi-restraints excluded: chain C residue 2531 LEU Chi-restraints excluded: chain C residue 2535 ILE Chi-restraints excluded: chain C residue 2539 LEU Chi-restraints excluded: chain C residue 2553 LEU Chi-restraints excluded: chain C residue 2566 ARG Chi-restraints excluded: chain C residue 2569 TYR Chi-restraints excluded: chain C residue 2571 LEU Chi-restraints excluded: chain C residue 2572 LEU Chi-restraints excluded: chain C residue 2578 ILE Chi-restraints excluded: chain C residue 2581 VAL Chi-restraints excluded: chain C residue 2586 PHE Chi-restraints excluded: chain C residue 2591 ASP Chi-restraints excluded: chain C residue 2593 PHE Chi-restraints excluded: chain C residue 2596 LEU Chi-restraints excluded: chain C residue 2599 GLU Chi-restraints excluded: chain C residue 2616 LEU Chi-restraints excluded: chain C residue 2619 ASP Chi-restraints excluded: chain C residue 2622 ASP Chi-restraints excluded: chain C residue 2624 LYS Chi-restraints excluded: chain C residue 2626 VAL Chi-restraints excluded: chain C residue 2631 HIS Chi-restraints excluded: chain C residue 2672 LEU Chi-restraints excluded: chain C residue 2684 VAL Chi-restraints excluded: chain C residue 2715 GLN Chi-restraints excluded: chain C residue 2721 ASP Chi-restraints excluded: chain C residue 2733 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 868 random chunks: chunk 809 optimal weight: 50.0000 chunk 94 optimal weight: 30.0000 chunk 478 optimal weight: 9.9990 chunk 613 optimal weight: 0.9980 chunk 475 optimal weight: 3.9990 chunk 706 optimal weight: 50.0000 chunk 468 optimal weight: 1.9990 chunk 836 optimal weight: 9.9990 chunk 523 optimal weight: 8.9990 chunk 510 optimal weight: 9.9990 chunk 386 optimal weight: 6.9990 overall best weight: 4.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 392 HIS ** B 564 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 392 HIS ** A 571 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2257 GLN ** A2288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2395 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2640 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2699 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 261 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 392 HIS D 524 GLN ** D 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 392 HIS ** C 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7184 moved from start: 0.5831 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 52020 Z= 0.255 Angle : 0.839 15.409 68312 Z= 0.430 Chirality : 0.053 0.310 5124 Planarity : 0.004 0.067 10340 Dihedral : 8.061 86.959 9179 Min Nonbonded Distance : 2.407 Molprobity Statistics. All-atom Clashscore : 19.10 Ramachandran Plot: Outliers : 0.34 % Allowed : 10.71 % Favored : 88.95 % Rotamer: Outliers : 12.43 % Allowed : 33.90 % Favored : 53.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.29 % 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: -0.55 (0.10), residues: 8528 helix: 1.52 (0.08), residues: 5084 sheet: -1.65 (0.32), residues: 268 loop : -3.64 (0.09), residues: 3176 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.081 0.003 TRP D2276 HIS 0.018 0.002 HIS D 392 PHE 0.059 0.003 PHE B2368 TYR 0.027 0.002 TYR B 66 ARG 0.007 0.001 ARG A2203 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1709 residues out of total 7860 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 458 poor density : 1251 time to evaluate : 4.668 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 1 MET cc_start: -0.1568 (ttp) cc_final: -0.3040 (mmm) REVERT: B 5 MET cc_start: -0.0830 (mmt) cc_final: -0.1177 (mmt) REVERT: B 13 ASP cc_start: 0.7547 (t70) cc_final: 0.6488 (t70) REVERT: B 20 GLU cc_start: 0.9569 (tm-30) cc_final: 0.9217 (tm-30) REVERT: B 63 MET cc_start: 0.8675 (OUTLIER) cc_final: 0.8217 (ppp) REVERT: B 66 TYR cc_start: 0.8319 (p90) cc_final: 0.8109 (p90) REVERT: B 116 GLN cc_start: 0.9343 (mp10) cc_final: 0.8917 (mm-40) REVERT: B 136 LYS cc_start: 0.9004 (mtmt) cc_final: 0.8722 (mmmt) REVERT: B 142 LEU cc_start: 0.8667 (mt) cc_final: 0.8379 (mp) REVERT: B 156 ASN cc_start: 0.9216 (p0) cc_final: 0.8755 (p0) REVERT: B 168 LYS cc_start: 0.9507 (mppt) cc_final: 0.9275 (mtmm) REVERT: B 218 TRP cc_start: 0.7169 (OUTLIER) cc_final: 0.6805 (m-10) REVERT: B 261 HIS cc_start: 0.4844 (OUTLIER) cc_final: 0.4087 (t70) REVERT: B 282 TRP cc_start: 0.8706 (m100) cc_final: 0.7634 (m100) REVERT: B 285 GLU cc_start: 0.7468 (mt-10) cc_final: 0.7209 (mp0) REVERT: B 303 PHE cc_start: 0.8783 (OUTLIER) cc_final: 0.8428 (m-10) REVERT: B 304 ARG cc_start: 0.7347 (ptt-90) cc_final: 0.6755 (ptp90) REVERT: B 306 LYS cc_start: 0.7996 (ttmt) cc_final: 0.7771 (mtmt) REVERT: B 314 LEU cc_start: 0.5490 (OUTLIER) cc_final: 0.4740 (pt) REVERT: B 441 ARG cc_start: 0.8966 (ptm160) cc_final: 0.8591 (ptm-80) REVERT: B 459 LYS cc_start: 0.9370 (OUTLIER) cc_final: 0.9065 (pttt) REVERT: B 468 ASN cc_start: 0.9724 (m-40) cc_final: 0.9362 (p0) REVERT: B 471 ARG cc_start: 0.8817 (mpt-90) cc_final: 0.8259 (mtt-85) REVERT: B 511 ARG cc_start: 0.8990 (tmt170) cc_final: 0.8111 (ttp80) REVERT: B 517 LYS cc_start: 0.9283 (OUTLIER) cc_final: 0.9001 (mppt) REVERT: B 518 GLN cc_start: 0.9181 (mm110) cc_final: 0.8806 (mm-40) REVERT: B 539 GLU cc_start: 0.9303 (mp0) cc_final: 0.8998 (pm20) REVERT: B 557 TYR cc_start: 0.8884 (m-10) cc_final: 0.8474 (m-10) REVERT: B 571 GLN cc_start: 0.9152 (OUTLIER) cc_final: 0.8949 (mp10) REVERT: B 572 GLU cc_start: 0.9031 (pt0) cc_final: 0.8758 (pt0) REVERT: B 573 TYR cc_start: 0.8720 (m-80) cc_final: 0.8156 (m-80) REVERT: B 583 LYS cc_start: 0.9161 (mttp) cc_final: 0.8893 (pttm) REVERT: B 2197 GLU cc_start: 0.7561 (tp30) cc_final: 0.7196 (tp30) REVERT: B 2203 ARG cc_start: 0.9040 (ptp90) cc_final: 0.8604 (mpp-170) REVERT: B 2217 GLU cc_start: 0.8206 (OUTLIER) cc_final: 0.7905 (pt0) REVERT: B 2226 ARG cc_start: 0.9106 (tpm170) cc_final: 0.8684 (tpp80) REVERT: B 2228 TYR cc_start: 0.7497 (OUTLIER) cc_final: 0.6930 (m-80) REVERT: B 2248 GLU cc_start: 0.9380 (OUTLIER) cc_final: 0.8935 (tm-30) REVERT: B 2257 GLN cc_start: 0.9587 (tt0) cc_final: 0.9201 (tm-30) REVERT: B 2277 SER cc_start: 0.8675 (p) cc_final: 0.8214 (t) REVERT: B 2293 PHE cc_start: 0.9104 (t80) cc_final: 0.8553 (t80) REVERT: B 2346 PHE cc_start: 0.9066 (OUTLIER) cc_final: 0.8748 (p90) REVERT: B 2370 MET cc_start: 0.9142 (mmm) cc_final: 0.8660 (mmm) REVERT: B 2383 TYR cc_start: 0.8400 (t80) cc_final: 0.8067 (t80) REVERT: B 2422 TYR cc_start: 0.6549 (OUTLIER) cc_final: 0.5972 (t80) REVERT: B 2460 TYR cc_start: 0.8870 (t80) cc_final: 0.8358 (t80) REVERT: B 2462 PHE cc_start: 0.9211 (OUTLIER) cc_final: 0.8652 (t80) REVERT: B 2554 ARG cc_start: 0.8669 (mmm160) cc_final: 0.8427 (mmm160) REVERT: B 2619 ASP cc_start: 0.8105 (OUTLIER) cc_final: 0.7613 (t0) REVERT: B 2621 PHE cc_start: 0.8896 (m-10) cc_final: 0.8661 (m-10) REVERT: B 2622 ASP cc_start: 0.7914 (OUTLIER) cc_final: 0.6939 (t70) REVERT: B 2623 ASN cc_start: 0.8260 (m-40) cc_final: 0.7853 (m-40) REVERT: B 2665 GLU cc_start: 0.9381 (OUTLIER) cc_final: 0.8541 (tp30) REVERT: B 2666 MET cc_start: 0.9098 (tmm) cc_final: 0.8708 (tmm) REVERT: B 2669 GLU cc_start: 0.9243 (mp0) cc_final: 0.8528 (mp0) REVERT: B 2678 MET cc_start: 0.8573 (tpp) cc_final: 0.8325 (tpp) REVERT: B 2727 ARG cc_start: 0.9544 (tpt90) cc_final: 0.9253 (tpt90) REVERT: A 1 MET cc_start: -0.2164 (ttp) cc_final: -0.3508 (mmm) REVERT: A 5 MET cc_start: -0.1291 (mmt) cc_final: -0.2278 (mmt) REVERT: A 13 ASP cc_start: 0.7770 (t70) cc_final: 0.6893 (t70) REVERT: A 20 GLU cc_start: 0.9550 (tm-30) cc_final: 0.9267 (tm-30) REVERT: A 110 LEU cc_start: 0.8835 (OUTLIER) cc_final: 0.8084 (mp) REVERT: A 116 GLN cc_start: 0.9332 (mp10) cc_final: 0.8894 (mm-40) REVERT: A 136 LYS cc_start: 0.8910 (mtmt) cc_final: 0.8687 (mmmt) REVERT: A 142 LEU cc_start: 0.8636 (mt) cc_final: 0.8344 (mp) REVERT: A 168 LYS cc_start: 0.9521 (mppt) cc_final: 0.8963 (ptpp) REVERT: A 225 LYS cc_start: 0.8037 (mttp) cc_final: 0.7803 (pttp) REVERT: A 241 ARG cc_start: 0.8361 (mtp180) cc_final: 0.8136 (mtp180) REVERT: A 261 HIS cc_start: 0.3976 (OUTLIER) cc_final: 0.3491 (t70) REVERT: A 282 TRP cc_start: 0.8564 (m100) cc_final: 0.7710 (m100) REVERT: A 400 HIS cc_start: 0.9257 (OUTLIER) cc_final: 0.8385 (p90) REVERT: A 418 ILE cc_start: 0.9216 (tp) cc_final: 0.8970 (mt) REVERT: A 441 ARG cc_start: 0.8928 (ptp-170) cc_final: 0.8636 (ptm-80) REVERT: A 468 ASN cc_start: 0.9624 (m-40) cc_final: 0.9294 (p0) REVERT: A 471 ARG cc_start: 0.8781 (mpt-90) cc_final: 0.8264 (mtt-85) REVERT: A 477 LEU cc_start: 0.9882 (mt) cc_final: 0.9555 (tt) REVERT: A 511 ARG cc_start: 0.9265 (tmt170) cc_final: 0.8382 (tmm-80) REVERT: A 516 LEU cc_start: 0.9325 (OUTLIER) cc_final: 0.9046 (mt) REVERT: A 518 GLN cc_start: 0.9402 (mm110) cc_final: 0.9104 (mm-40) REVERT: A 524 GLN cc_start: 0.9334 (tm-30) cc_final: 0.9083 (tm-30) REVERT: A 557 TYR cc_start: 0.8840 (m-10) cc_final: 0.8505 (m-10) REVERT: A 558 ARG cc_start: 0.8164 (mtt180) cc_final: 0.7597 (mtt180) REVERT: A 562 HIS cc_start: 0.8731 (m-70) cc_final: 0.8198 (m90) REVERT: A 571 GLN cc_start: 0.8977 (OUTLIER) cc_final: 0.8578 (mm110) REVERT: A 573 TYR cc_start: 0.9179 (OUTLIER) cc_final: 0.8651 (t80) REVERT: A 577 GLN cc_start: 0.8870 (OUTLIER) cc_final: 0.8596 (pm20) REVERT: A 583 LYS cc_start: 0.9152 (mttp) cc_final: 0.8865 (mtmm) REVERT: A 2197 GLU cc_start: 0.7935 (tp30) cc_final: 0.7591 (tp30) REVERT: A 2205 MET cc_start: 0.8891 (mmm) cc_final: 0.8640 (mmm) REVERT: A 2207 GLN cc_start: 0.8029 (pm20) cc_final: 0.7437 (pm20) REVERT: A 2226 ARG cc_start: 0.9037 (tpp80) cc_final: 0.8806 (tpp80) REVERT: A 2248 GLU cc_start: 0.9363 (OUTLIER) cc_final: 0.8888 (tm-30) REVERT: A 2267 TYR cc_start: 0.9242 (t80) cc_final: 0.8989 (m-80) REVERT: A 2293 PHE cc_start: 0.8923 (t80) cc_final: 0.8519 (t80) REVERT: A 2346 PHE cc_start: 0.8948 (OUTLIER) cc_final: 0.8637 (p90) REVERT: A 2370 MET cc_start: 0.8784 (mmm) cc_final: 0.8288 (mmm) REVERT: A 2383 TYR cc_start: 0.8364 (t80) cc_final: 0.7807 (t80) REVERT: A 2422 TYR cc_start: 0.6505 (OUTLIER) cc_final: 0.5957 (t80) REVERT: A 2425 GLU cc_start: 0.9381 (OUTLIER) cc_final: 0.9157 (tp30) REVERT: A 2460 TYR cc_start: 0.8919 (t80) cc_final: 0.8350 (t80) REVERT: A 2462 PHE cc_start: 0.9163 (OUTLIER) cc_final: 0.8536 (t80) REVERT: A 2623 ASN cc_start: 0.8188 (OUTLIER) cc_final: 0.7835 (m-40) REVERT: A 2626 VAL cc_start: 0.4854 (OUTLIER) cc_final: 0.4576 (t) REVERT: A 2656 TYR cc_start: 0.8232 (m-10) cc_final: 0.7995 (m-10) REVERT: A 2665 GLU cc_start: 0.9351 (tp30) cc_final: 0.8700 (tp30) REVERT: A 2721 ASP cc_start: 0.9115 (OUTLIER) cc_final: 0.8558 (p0) REVERT: A 2725 GLU cc_start: 0.9217 (tm-30) cc_final: 0.8827 (mt-10) REVERT: D 1 MET cc_start: -0.0706 (ttp) cc_final: -0.1031 (ttt) REVERT: D 5 MET cc_start: -0.0440 (mmt) cc_final: -0.0700 (mmt) REVERT: D 13 ASP cc_start: 0.7718 (t70) cc_final: 0.6989 (t70) REVERT: D 20 GLU cc_start: 0.9489 (tm-30) cc_final: 0.9145 (tm-30) REVERT: D 63 MET cc_start: 0.8709 (OUTLIER) cc_final: 0.8174 (ppp) REVERT: D 74 LYS cc_start: 0.9517 (OUTLIER) cc_final: 0.9312 (ptmm) REVERT: D 109 LYS cc_start: 0.9836 (tptp) cc_final: 0.9553 (pttm) REVERT: D 110 LEU cc_start: 0.8779 (OUTLIER) cc_final: 0.7941 (mt) REVERT: D 116 GLN cc_start: 0.9279 (mp10) cc_final: 0.8854 (mm-40) REVERT: D 128 SER cc_start: 0.9655 (m) cc_final: 0.9200 (p) REVERT: D 136 LYS cc_start: 0.8969 (mtmt) cc_final: 0.8702 (mmmt) REVERT: D 168 LYS cc_start: 0.9347 (mmtt) cc_final: 0.8794 (ptpp) REVERT: D 218 TRP cc_start: 0.7142 (OUTLIER) cc_final: 0.6633 (m-10) REVERT: D 225 LYS cc_start: 0.8628 (pttp) cc_final: 0.8246 (ptmm) REVERT: D 261 HIS cc_start: 0.4234 (OUTLIER) cc_final: 0.3268 (t-90) REVERT: D 282 TRP cc_start: 0.8846 (m100) cc_final: 0.7945 (m100) REVERT: D 468 ASN cc_start: 0.9583 (m-40) cc_final: 0.9309 (p0) REVERT: D 471 ARG cc_start: 0.8920 (mpt-90) cc_final: 0.8403 (mtt-85) REVERT: D 477 LEU cc_start: 0.9889 (mt) cc_final: 0.9579 (tt) REVERT: D 511 ARG cc_start: 0.9305 (tmt170) cc_final: 0.8716 (ttp80) REVERT: D 517 LYS cc_start: 0.9359 (OUTLIER) cc_final: 0.8712 (mppt) REVERT: D 518 GLN cc_start: 0.9221 (mm110) cc_final: 0.8835 (mm-40) REVERT: D 521 LYS cc_start: 0.9036 (mttp) cc_final: 0.8744 (mttp) REVERT: D 557 TYR cc_start: 0.8776 (m-10) cc_final: 0.8400 (m-10) REVERT: D 558 ARG cc_start: 0.8397 (mtt180) cc_final: 0.8039 (mtt180) REVERT: D 573 TYR cc_start: 0.9072 (m-80) cc_final: 0.8521 (t80) REVERT: D 576 LYS cc_start: 0.8947 (mmtm) cc_final: 0.8699 (mppt) REVERT: D 583 LYS cc_start: 0.9088 (mttp) cc_final: 0.8844 (pttt) REVERT: D 2197 GLU cc_start: 0.7434 (tp30) cc_final: 0.6893 (tp30) REVERT: D 2207 GLN cc_start: 0.8409 (pm20) cc_final: 0.8046 (pm20) REVERT: D 2226 ARG cc_start: 0.9236 (OUTLIER) cc_final: 0.8820 (tpp80) REVERT: D 2228 TYR cc_start: 0.7463 (OUTLIER) cc_final: 0.7034 (m-80) REVERT: D 2248 GLU cc_start: 0.9363 (OUTLIER) cc_final: 0.8892 (tm-30) REVERT: D 2257 GLN cc_start: 0.9539 (tt0) cc_final: 0.9335 (tp-100) REVERT: D 2267 TYR cc_start: 0.9273 (t80) cc_final: 0.9014 (m-80) REVERT: D 2293 PHE cc_start: 0.9065 (t80) cc_final: 0.8535 (t80) REVERT: D 2346 PHE cc_start: 0.9067 (OUTLIER) cc_final: 0.8769 (p90) REVERT: D 2370 MET cc_start: 0.9025 (mmm) cc_final: 0.8658 (mmm) REVERT: D 2383 TYR cc_start: 0.8451 (t80) cc_final: 0.7899 (t80) REVERT: D 2391 GLU cc_start: 0.9570 (tp30) cc_final: 0.9236 (tp30) REVERT: D 2422 TYR cc_start: 0.6861 (OUTLIER) cc_final: 0.6398 (t80) REVERT: D 2424 GLU cc_start: 0.8283 (pm20) cc_final: 0.7930 (pm20) REVERT: D 2425 GLU cc_start: 0.9269 (tp30) cc_final: 0.8884 (tp30) REVERT: D 2531 LEU cc_start: 0.8068 (OUTLIER) cc_final: 0.7787 (mm) REVERT: D 2601 GLN cc_start: 0.9259 (pp30) cc_final: 0.8928 (pp30) REVERT: D 2621 PHE cc_start: 0.8855 (m-10) cc_final: 0.8591 (m-10) REVERT: D 2665 GLU cc_start: 0.9143 (tp30) cc_final: 0.8871 (tp30) REVERT: D 2725 GLU cc_start: 0.9293 (tm-30) cc_final: 0.8902 (pt0) REVERT: C 1 MET cc_start: -0.0886 (ttp) cc_final: -0.2031 (mtp) REVERT: C 5 MET cc_start: -0.1026 (mmt) cc_final: -0.1351 (mmt) REVERT: C 13 ASP cc_start: 0.7482 (t70) cc_final: 0.6392 (t70) REVERT: C 20 GLU cc_start: 0.9505 (tm-30) cc_final: 0.9239 (pp20) REVERT: C 109 LYS cc_start: 0.8780 (mttm) cc_final: 0.8423 (mttm) REVERT: C 110 LEU cc_start: 0.8900 (OUTLIER) cc_final: 0.8170 (mp) REVERT: C 116 GLN cc_start: 0.9276 (mp10) cc_final: 0.8930 (mm-40) REVERT: C 136 LYS cc_start: 0.8954 (mtmt) cc_final: 0.8652 (mmmt) REVERT: C 142 LEU cc_start: 0.8632 (mt) cc_final: 0.8346 (mp) REVERT: C 168 LYS cc_start: 0.9492 (mppt) cc_final: 0.9263 (mtmm) REVERT: C 218 TRP cc_start: 0.7638 (m-10) cc_final: 0.7057 (m-10) REVERT: C 225 LYS cc_start: 0.8686 (pttp) cc_final: 0.8469 (pttp) REVERT: C 261 HIS cc_start: 0.4206 (OUTLIER) cc_final: 0.3460 (t70) REVERT: C 282 TRP cc_start: 0.8750 (m100) cc_final: 0.7768 (m100) REVERT: C 285 GLU cc_start: 0.7469 (mt-10) cc_final: 0.7246 (mp0) REVERT: C 304 ARG cc_start: 0.7252 (ptt-90) cc_final: 0.6646 (ptp90) REVERT: C 313 TYR cc_start: 0.7352 (m-10) cc_final: 0.6846 (m-10) REVERT: C 314 LEU cc_start: 0.5882 (OUTLIER) cc_final: 0.5095 (pt) REVERT: C 420 THR cc_start: 0.8275 (OUTLIER) cc_final: 0.8049 (t) REVERT: C 468 ASN cc_start: 0.9692 (m-40) cc_final: 0.9319 (p0) REVERT: C 471 ARG cc_start: 0.8801 (mpt-90) cc_final: 0.8313 (mtt-85) REVERT: C 472 SER cc_start: 0.9673 (t) cc_final: 0.9460 (p) REVERT: C 511 ARG cc_start: 0.9205 (tmt170) cc_final: 0.8283 (tmm-80) REVERT: C 516 LEU cc_start: 0.9318 (OUTLIER) cc_final: 0.8946 (mt) REVERT: C 517 LYS cc_start: 0.9336 (OUTLIER) cc_final: 0.8972 (mppt) REVERT: C 518 GLN cc_start: 0.9349 (mm110) cc_final: 0.8946 (mm-40) REVERT: C 557 TYR cc_start: 0.8802 (m-10) cc_final: 0.8246 (m-10) REVERT: C 572 GLU cc_start: 0.9098 (mt-10) cc_final: 0.8770 (tm-30) REVERT: C 583 LYS cc_start: 0.9224 (mttp) cc_final: 0.9001 (pttm) REVERT: C 2187 GLU cc_start: 0.9471 (OUTLIER) cc_final: 0.8974 (mt-10) REVERT: C 2197 GLU cc_start: 0.7704 (tp30) cc_final: 0.7249 (tp30) REVERT: C 2203 ARG cc_start: 0.9065 (ptp90) cc_final: 0.8797 (ptp90) REVERT: C 2205 MET cc_start: 0.8667 (mmt) cc_final: 0.8415 (mmt) REVERT: C 2228 TYR cc_start: 0.7649 (OUTLIER) cc_final: 0.7158 (m-80) REVERT: C 2248 GLU cc_start: 0.9436 (OUTLIER) cc_final: 0.8945 (tm-30) REVERT: C 2293 PHE cc_start: 0.8961 (t80) cc_final: 0.8511 (t80) REVERT: C 2346 PHE cc_start: 0.8970 (OUTLIER) cc_final: 0.8612 (p90) REVERT: C 2370 MET cc_start: 0.9133 (mmm) cc_final: 0.8694 (mmm) REVERT: C 2383 TYR cc_start: 0.8305 (t80) cc_final: 0.7730 (t80) REVERT: C 2391 GLU cc_start: 0.9584 (tp30) cc_final: 0.9247 (tp30) REVERT: C 2404 MET cc_start: 0.8597 (mtp) cc_final: 0.8179 (mtp) REVERT: C 2425 GLU cc_start: 0.9292 (tp30) cc_final: 0.8943 (tp30) REVERT: C 2531 LEU cc_start: 0.7961 (OUTLIER) cc_final: 0.7683 (mm) REVERT: C 2579 ILE cc_start: 0.8181 (mm) cc_final: 0.7929 (mp) REVERT: C 2597 ARG cc_start: 0.8581 (ttp80) cc_final: 0.8379 (tmm-80) REVERT: C 2626 VAL cc_start: 0.4720 (OUTLIER) cc_final: 0.4452 (t) REVERT: C 2665 GLU cc_start: 0.9164 (tp30) cc_final: 0.8871 (tp30) REVERT: C 2723 MET cc_start: 0.9651 (tmm) cc_final: 0.9297 (mpp) outliers start: 458 outliers final: 345 residues processed: 1497 average time/residue: 0.5046 time to fit residues: 1280.9319 Evaluate side-chains 1600 residues out of total 7860 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 401 poor density : 1199 time to evaluate : 4.526 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 15 CYS Chi-restraints excluded: chain B residue 28 SER Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 63 MET Chi-restraints excluded: chain B residue 65 ARG Chi-restraints excluded: chain B residue 74 LYS Chi-restraints excluded: chain B residue 101 LYS Chi-restraints excluded: chain B residue 104 GLU Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 126 LEU Chi-restraints excluded: chain B residue 131 TYR Chi-restraints excluded: chain B residue 134 VAL Chi-restraints excluded: chain B residue 206 CYS Chi-restraints excluded: chain B residue 218 TRP Chi-restraints excluded: chain B residue 221 VAL Chi-restraints excluded: chain B residue 226 TRP Chi-restraints excluded: chain B residue 239 VAL Chi-restraints excluded: chain B residue 261 HIS Chi-restraints excluded: chain B residue 262 VAL Chi-restraints excluded: chain B residue 276 THR Chi-restraints excluded: chain B residue 284 VAL Chi-restraints excluded: chain B residue 303 PHE Chi-restraints excluded: chain B residue 305 PHE Chi-restraints excluded: chain B residue 314 LEU Chi-restraints excluded: chain B residue 358 VAL Chi-restraints excluded: chain B residue 392 HIS Chi-restraints excluded: chain B residue 395 THR Chi-restraints excluded: chain B residue 430 PHE Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 450 SER Chi-restraints excluded: chain B residue 455 SER Chi-restraints excluded: chain B residue 459 LYS Chi-restraints excluded: chain B residue 460 LEU Chi-restraints excluded: chain B residue 480 LEU Chi-restraints excluded: chain B residue 494 VAL Chi-restraints excluded: chain B residue 498 VAL Chi-restraints excluded: chain B residue 509 LEU Chi-restraints excluded: chain B residue 515 ILE Chi-restraints excluded: chain B residue 516 LEU Chi-restraints excluded: chain B residue 517 LYS Chi-restraints excluded: chain B residue 571 GLN Chi-restraints excluded: chain B residue 2189 TYR Chi-restraints excluded: chain B residue 2206 GLU Chi-restraints excluded: chain B residue 2217 GLU Chi-restraints excluded: chain B residue 2219 LEU Chi-restraints excluded: chain B residue 2228 TYR Chi-restraints excluded: chain B residue 2240 ILE Chi-restraints excluded: chain B residue 2244 PHE Chi-restraints excluded: chain B residue 2248 GLU Chi-restraints excluded: chain B residue 2249 ASP Chi-restraints excluded: chain B residue 2250 LEU Chi-restraints excluded: chain B residue 2268 TRP Chi-restraints excluded: chain B residue 2275 PHE Chi-restraints excluded: chain B residue 2290 LEU Chi-restraints excluded: chain B residue 2337 ILE Chi-restraints excluded: chain B residue 2346 PHE Chi-restraints excluded: chain B residue 2350 LEU Chi-restraints excluded: chain B residue 2357 LEU Chi-restraints excluded: chain B residue 2361 ASN Chi-restraints excluded: chain B residue 2364 ASN Chi-restraints excluded: chain B residue 2365 LYS Chi-restraints excluded: chain B residue 2369 LEU Chi-restraints excluded: chain B residue 2387 VAL Chi-restraints excluded: chain B residue 2395 HIS Chi-restraints excluded: chain B residue 2397 LEU Chi-restraints excluded: chain B residue 2399 LEU Chi-restraints excluded: chain B residue 2414 SER Chi-restraints excluded: chain B residue 2418 PHE Chi-restraints excluded: chain B residue 2420 LEU Chi-restraints excluded: chain B residue 2421 VAL Chi-restraints excluded: chain B residue 2422 TYR Chi-restraints excluded: chain B residue 2425 GLU Chi-restraints excluded: chain B residue 2430 VAL Chi-restraints excluded: chain B residue 2452 VAL Chi-restraints excluded: chain B residue 2457 ILE Chi-restraints excluded: chain B residue 2462 PHE Chi-restraints excluded: chain B residue 2531 LEU Chi-restraints excluded: chain B residue 2535 ILE Chi-restraints excluded: chain B residue 2539 LEU Chi-restraints excluded: chain B residue 2544 ARG Chi-restraints excluded: chain B residue 2553 LEU Chi-restraints excluded: chain B residue 2566 ARG Chi-restraints excluded: chain B residue 2569 TYR Chi-restraints excluded: chain B residue 2571 LEU Chi-restraints excluded: chain B residue 2572 LEU Chi-restraints excluded: chain B residue 2578 ILE Chi-restraints excluded: chain B residue 2581 VAL Chi-restraints excluded: chain B residue 2591 ASP Chi-restraints excluded: chain B residue 2593 PHE Chi-restraints excluded: chain B residue 2599 GLU Chi-restraints excluded: chain B residue 2616 LEU Chi-restraints excluded: chain B residue 2619 ASP Chi-restraints excluded: chain B residue 2622 ASP Chi-restraints excluded: chain B residue 2631 HIS Chi-restraints excluded: chain B residue 2665 GLU Chi-restraints excluded: chain B residue 2672 LEU Chi-restraints excluded: chain B residue 2684 VAL Chi-restraints excluded: chain B residue 2707 LYS Chi-restraints excluded: chain B residue 2721 ASP Chi-restraints excluded: chain B residue 2733 ILE Chi-restraints excluded: chain A residue 15 CYS Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain A residue 67 SER Chi-restraints excluded: chain A residue 69 GLN Chi-restraints excluded: chain A residue 74 LYS Chi-restraints excluded: chain A residue 110 LEU Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 131 TYR Chi-restraints excluded: chain A residue 176 VAL Chi-restraints excluded: chain A residue 194 HIS Chi-restraints excluded: chain A residue 224 MET Chi-restraints excluded: chain A residue 226 TRP Chi-restraints excluded: chain A residue 235 LYS Chi-restraints excluded: chain A residue 261 HIS Chi-restraints excluded: chain A residue 262 VAL Chi-restraints excluded: chain A residue 276 THR Chi-restraints excluded: chain A residue 284 VAL Chi-restraints excluded: chain A residue 287 VAL Chi-restraints excluded: chain A residue 305 PHE Chi-restraints excluded: chain A residue 314 LEU Chi-restraints excluded: chain A residue 358 VAL Chi-restraints excluded: chain A residue 395 THR Chi-restraints excluded: chain A residue 400 HIS Chi-restraints excluded: chain A residue 430 PHE Chi-restraints excluded: chain A residue 443 LEU Chi-restraints excluded: chain A residue 450 SER Chi-restraints excluded: chain A residue 455 SER Chi-restraints excluded: chain A residue 460 LEU Chi-restraints excluded: chain A residue 465 ILE Chi-restraints excluded: chain A residue 476 LEU Chi-restraints excluded: chain A residue 480 LEU Chi-restraints excluded: chain A residue 494 VAL Chi-restraints excluded: chain A residue 498 VAL Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 516 LEU Chi-restraints excluded: chain A residue 517 LYS Chi-restraints excluded: chain A residue 571 GLN Chi-restraints excluded: chain A residue 573 TYR Chi-restraints excluded: chain A residue 577 GLN Chi-restraints excluded: chain A residue 2189 TYR Chi-restraints excluded: chain A residue 2203 ARG Chi-restraints excluded: chain A residue 2206 GLU Chi-restraints excluded: chain A residue 2219 LEU Chi-restraints excluded: chain A residue 2221 LYS Chi-restraints excluded: chain A residue 2228 TYR Chi-restraints excluded: chain A residue 2240 ILE Chi-restraints excluded: chain A residue 2244 PHE Chi-restraints excluded: chain A residue 2248 GLU Chi-restraints excluded: chain A residue 2260 LEU Chi-restraints excluded: chain A residue 2275 PHE Chi-restraints excluded: chain A residue 2283 LEU Chi-restraints excluded: chain A residue 2288 ASN Chi-restraints excluded: chain A residue 2290 LEU Chi-restraints excluded: chain A residue 2294 PHE Chi-restraints excluded: chain A residue 2337 ILE Chi-restraints excluded: chain A residue 2346 PHE Chi-restraints excluded: chain A residue 2350 LEU Chi-restraints excluded: chain A residue 2357 LEU Chi-restraints excluded: chain A residue 2364 ASN Chi-restraints excluded: chain A residue 2365 LYS Chi-restraints excluded: chain A residue 2369 LEU Chi-restraints excluded: chain A residue 2387 VAL Chi-restraints excluded: chain A residue 2399 LEU Chi-restraints excluded: chain A residue 2414 SER Chi-restraints excluded: chain A residue 2418 PHE Chi-restraints excluded: chain A residue 2420 LEU Chi-restraints excluded: chain A residue 2421 VAL Chi-restraints excluded: chain A residue 2422 TYR Chi-restraints excluded: chain A residue 2425 GLU Chi-restraints excluded: chain A residue 2430 VAL Chi-restraints excluded: chain A residue 2435 THR Chi-restraints excluded: chain A residue 2452 VAL Chi-restraints excluded: chain A residue 2457 ILE Chi-restraints excluded: chain A residue 2462 PHE Chi-restraints excluded: chain A residue 2531 LEU Chi-restraints excluded: chain A residue 2535 ILE Chi-restraints excluded: chain A residue 2539 LEU Chi-restraints excluded: chain A residue 2544 ARG Chi-restraints excluded: chain A residue 2553 LEU Chi-restraints excluded: chain A residue 2566 ARG Chi-restraints excluded: chain A residue 2569 TYR Chi-restraints excluded: chain A residue 2571 LEU Chi-restraints excluded: chain A residue 2572 LEU Chi-restraints excluded: chain A residue 2578 ILE Chi-restraints excluded: chain A residue 2586 PHE Chi-restraints excluded: chain A residue 2591 ASP Chi-restraints excluded: chain A residue 2593 PHE Chi-restraints excluded: chain A residue 2596 LEU Chi-restraints excluded: chain A residue 2599 GLU Chi-restraints excluded: chain A residue 2616 LEU Chi-restraints excluded: chain A residue 2619 ASP Chi-restraints excluded: chain A residue 2622 ASP Chi-restraints excluded: chain A residue 2623 ASN Chi-restraints excluded: chain A residue 2624 LYS Chi-restraints excluded: chain A residue 2626 VAL Chi-restraints excluded: chain A residue 2631 HIS Chi-restraints excluded: chain A residue 2672 LEU Chi-restraints excluded: chain A residue 2684 VAL Chi-restraints excluded: chain A residue 2721 ASP Chi-restraints excluded: chain A residue 2733 ILE Chi-restraints excluded: chain D residue 15 CYS Chi-restraints excluded: chain D residue 23 THR Chi-restraints excluded: chain D residue 28 SER Chi-restraints excluded: chain D residue 57 LEU Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 67 SER Chi-restraints excluded: chain D residue 69 GLN Chi-restraints excluded: chain D residue 74 LYS Chi-restraints excluded: chain D residue 104 GLU Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 126 LEU Chi-restraints excluded: chain D residue 131 TYR Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 194 HIS Chi-restraints excluded: chain D residue 206 CYS Chi-restraints excluded: chain D residue 218 TRP Chi-restraints excluded: chain D residue 221 VAL Chi-restraints excluded: chain D residue 226 TRP Chi-restraints excluded: chain D residue 239 VAL Chi-restraints excluded: chain D residue 240 VAL Chi-restraints excluded: chain D residue 261 HIS Chi-restraints excluded: chain D residue 262 VAL Chi-restraints excluded: chain D residue 284 VAL Chi-restraints excluded: chain D residue 287 VAL Chi-restraints excluded: chain D residue 303 PHE Chi-restraints excluded: chain D residue 314 LEU Chi-restraints excluded: chain D residue 358 VAL Chi-restraints excluded: chain D residue 368 PHE Chi-restraints excluded: chain D residue 392 HIS Chi-restraints excluded: chain D residue 395 THR Chi-restraints excluded: chain D residue 430 PHE Chi-restraints excluded: chain D residue 433 VAL Chi-restraints excluded: chain D residue 443 LEU Chi-restraints excluded: chain D residue 450 SER Chi-restraints excluded: chain D residue 455 SER Chi-restraints excluded: chain D residue 460 LEU Chi-restraints excluded: chain D residue 476 LEU Chi-restraints excluded: chain D residue 480 LEU Chi-restraints excluded: chain D residue 494 VAL Chi-restraints excluded: chain D residue 498 VAL Chi-restraints excluded: chain D residue 499 PHE Chi-restraints excluded: chain D residue 509 LEU Chi-restraints excluded: chain D residue 516 LEU Chi-restraints excluded: chain D residue 517 LYS Chi-restraints excluded: chain D residue 524 GLN Chi-restraints excluded: chain D residue 570 ASN Chi-restraints excluded: chain D residue 2189 TYR Chi-restraints excluded: chain D residue 2203 ARG Chi-restraints excluded: chain D residue 2206 GLU Chi-restraints excluded: chain D residue 2217 GLU Chi-restraints excluded: chain D residue 2219 LEU Chi-restraints excluded: chain D residue 2221 LYS Chi-restraints excluded: chain D residue 2226 ARG Chi-restraints excluded: chain D residue 2228 TYR Chi-restraints excluded: chain D residue 2240 ILE Chi-restraints excluded: chain D residue 2244 PHE Chi-restraints excluded: chain D residue 2248 GLU Chi-restraints excluded: chain D residue 2249 ASP Chi-restraints excluded: chain D residue 2268 TRP Chi-restraints excluded: chain D residue 2275 PHE Chi-restraints excluded: chain D residue 2283 LEU Chi-restraints excluded: chain D residue 2290 LEU Chi-restraints excluded: chain D residue 2337 ILE Chi-restraints excluded: chain D residue 2346 PHE Chi-restraints excluded: chain D residue 2350 LEU Chi-restraints excluded: chain D residue 2361 ASN Chi-restraints excluded: chain D residue 2365 LYS Chi-restraints excluded: chain D residue 2387 VAL Chi-restraints excluded: chain D residue 2399 LEU Chi-restraints excluded: chain D residue 2414 SER Chi-restraints excluded: chain D residue 2418 PHE Chi-restraints excluded: chain D residue 2419 ASP Chi-restraints excluded: chain D residue 2421 VAL Chi-restraints excluded: chain D residue 2422 TYR Chi-restraints excluded: chain D residue 2430 VAL Chi-restraints excluded: chain D residue 2452 VAL Chi-restraints excluded: chain D residue 2462 PHE Chi-restraints excluded: chain D residue 2531 LEU Chi-restraints excluded: chain D residue 2535 ILE Chi-restraints excluded: chain D residue 2539 LEU Chi-restraints excluded: chain D residue 2544 ARG Chi-restraints excluded: chain D residue 2553 LEU Chi-restraints excluded: chain D residue 2566 ARG Chi-restraints excluded: chain D residue 2569 TYR Chi-restraints excluded: chain D residue 2571 LEU Chi-restraints excluded: chain D residue 2572 LEU Chi-restraints excluded: chain D residue 2578 ILE Chi-restraints excluded: chain D residue 2585 ILE Chi-restraints excluded: chain D residue 2591 ASP Chi-restraints excluded: chain D residue 2593 PHE Chi-restraints excluded: chain D residue 2599 GLU Chi-restraints excluded: chain D residue 2607 LEU Chi-restraints excluded: chain D residue 2616 LEU Chi-restraints excluded: chain D residue 2619 ASP Chi-restraints excluded: chain D residue 2622 ASP Chi-restraints excluded: chain D residue 2624 LYS Chi-restraints excluded: chain D residue 2631 HIS Chi-restraints excluded: chain D residue 2672 LEU Chi-restraints excluded: chain D residue 2684 VAL Chi-restraints excluded: chain D residue 2733 ILE Chi-restraints excluded: chain C residue 15 CYS Chi-restraints excluded: chain C residue 28 SER Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 63 MET Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain C residue 69 GLN Chi-restraints excluded: chain C residue 87 VAL Chi-restraints excluded: chain C residue 101 LYS Chi-restraints excluded: chain C residue 110 LEU Chi-restraints excluded: chain C residue 126 LEU Chi-restraints excluded: chain C residue 131 TYR Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 206 CYS Chi-restraints excluded: chain C residue 221 VAL Chi-restraints excluded: chain C residue 224 MET Chi-restraints excluded: chain C residue 226 TRP Chi-restraints excluded: chain C residue 239 VAL Chi-restraints excluded: chain C residue 261 HIS Chi-restraints excluded: chain C residue 262 VAL Chi-restraints excluded: chain C residue 284 VAL Chi-restraints excluded: chain C residue 287 VAL Chi-restraints excluded: chain C residue 303 PHE Chi-restraints excluded: chain C residue 314 LEU Chi-restraints excluded: chain C residue 358 VAL Chi-restraints excluded: chain C residue 368 PHE Chi-restraints excluded: chain C residue 392 HIS Chi-restraints excluded: chain C residue 395 THR Chi-restraints excluded: chain C residue 420 THR Chi-restraints excluded: chain C residue 426 ASP Chi-restraints excluded: chain C residue 430 PHE Chi-restraints excluded: chain C residue 443 LEU Chi-restraints excluded: chain C residue 450 SER Chi-restraints excluded: chain C residue 455 SER Chi-restraints excluded: chain C residue 460 LEU Chi-restraints excluded: chain C residue 494 VAL Chi-restraints excluded: chain C residue 498 VAL Chi-restraints excluded: chain C residue 509 LEU Chi-restraints excluded: chain C residue 510 MET Chi-restraints excluded: chain C residue 516 LEU Chi-restraints excluded: chain C residue 517 LYS Chi-restraints excluded: chain C residue 570 ASN Chi-restraints excluded: chain C residue 573 TYR Chi-restraints excluded: chain C residue 2187 GLU Chi-restraints excluded: chain C residue 2188 PHE Chi-restraints excluded: chain C residue 2189 TYR Chi-restraints excluded: chain C residue 2206 GLU Chi-restraints excluded: chain C residue 2219 LEU Chi-restraints excluded: chain C residue 2221 LYS Chi-restraints excluded: chain C residue 2228 TYR Chi-restraints excluded: chain C residue 2240 ILE Chi-restraints excluded: chain C residue 2244 PHE Chi-restraints excluded: chain C residue 2248 GLU Chi-restraints excluded: chain C residue 2249 ASP Chi-restraints excluded: chain C residue 2268 TRP Chi-restraints excluded: chain C residue 2275 PHE Chi-restraints excluded: chain C residue 2277 SER Chi-restraints excluded: chain C residue 2278 SER Chi-restraints excluded: chain C residue 2283 LEU Chi-restraints excluded: chain C residue 2290 LEU Chi-restraints excluded: chain C residue 2294 PHE Chi-restraints excluded: chain C residue 2337 ILE Chi-restraints excluded: chain C residue 2346 PHE Chi-restraints excluded: chain C residue 2350 LEU Chi-restraints excluded: chain C residue 2361 ASN Chi-restraints excluded: chain C residue 2365 LYS Chi-restraints excluded: chain C residue 2369 LEU Chi-restraints excluded: chain C residue 2387 VAL Chi-restraints excluded: chain C residue 2399 LEU Chi-restraints excluded: chain C residue 2414 SER Chi-restraints excluded: chain C residue 2418 PHE Chi-restraints excluded: chain C residue 2419 ASP Chi-restraints excluded: chain C residue 2421 VAL Chi-restraints excluded: chain C residue 2422 TYR Chi-restraints excluded: chain C residue 2430 VAL Chi-restraints excluded: chain C residue 2452 VAL Chi-restraints excluded: chain C residue 2462 PHE Chi-restraints excluded: chain C residue 2531 LEU Chi-restraints excluded: chain C residue 2535 ILE Chi-restraints excluded: chain C residue 2539 LEU Chi-restraints excluded: chain C residue 2553 LEU Chi-restraints excluded: chain C residue 2566 ARG Chi-restraints excluded: chain C residue 2569 TYR Chi-restraints excluded: chain C residue 2571 LEU Chi-restraints excluded: chain C residue 2572 LEU Chi-restraints excluded: chain C residue 2578 ILE Chi-restraints excluded: chain C residue 2586 PHE Chi-restraints excluded: chain C residue 2591 ASP Chi-restraints excluded: chain C residue 2593 PHE Chi-restraints excluded: chain C residue 2596 LEU Chi-restraints excluded: chain C residue 2619 ASP Chi-restraints excluded: chain C residue 2622 ASP Chi-restraints excluded: chain C residue 2624 LYS Chi-restraints excluded: chain C residue 2626 VAL Chi-restraints excluded: chain C residue 2631 HIS Chi-restraints excluded: chain C residue 2672 LEU Chi-restraints excluded: chain C residue 2684 VAL Chi-restraints excluded: chain C residue 2715 GLN Chi-restraints excluded: chain C residue 2721 ASP Chi-restraints excluded: chain C residue 2733 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 868 random chunks: chunk 517 optimal weight: 20.0000 chunk 334 optimal weight: 50.0000 chunk 499 optimal weight: 9.9990 chunk 252 optimal weight: 3.9990 chunk 164 optimal weight: 50.0000 chunk 162 optimal weight: 7.9990 chunk 531 optimal weight: 9.9990 chunk 569 optimal weight: 20.0000 chunk 413 optimal weight: 6.9990 chunk 77 optimal weight: 0.0970 chunk 657 optimal weight: 0.9990 overall best weight: 4.0186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 564 GLN ** B 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2236 GLN B2288 ASN ** B2541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2288 ASN ** A2395 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2640 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 261 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 524 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D2288 ASN ** D2541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C2288 ASN ** C2541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7178 moved from start: 0.6018 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 52020 Z= 0.245 Angle : 0.845 16.470 68312 Z= 0.431 Chirality : 0.053 0.314 5124 Planarity : 0.004 0.065 10340 Dihedral : 7.866 89.004 9167 Min Nonbonded Distance : 2.408 Molprobity Statistics. All-atom Clashscore : 18.57 Ramachandran Plot: Outliers : 0.36 % Allowed : 10.64 % Favored : 89.00 % Rotamer: Outliers : 11.97 % Allowed : 34.83 % Favored : 53.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.32 % 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: -0.45 (0.10), residues: 8528 helix: 1.60 (0.08), residues: 5112 sheet: -1.55 (0.35), residues: 228 loop : -3.64 (0.09), residues: 3188 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.096 0.003 TRP B2276 HIS 0.019 0.002 HIS C 392 PHE 0.055 0.003 PHE B2368 TYR 0.031 0.002 TYR D 66 ARG 0.014 0.001 ARG C2271 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1685 residues out of total 7860 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 441 poor density : 1244 time to evaluate : 4.436 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 1 MET cc_start: -0.2210 (ttp) cc_final: -0.3543 (mmm) REVERT: B 5 MET cc_start: -0.0929 (mmt) cc_final: -0.1242 (mmt) REVERT: B 13 ASP cc_start: 0.7480 (t70) cc_final: 0.6405 (t70) REVERT: B 20 GLU cc_start: 0.9564 (tm-30) cc_final: 0.9234 (tm-30) REVERT: B 63 MET cc_start: 0.8673 (OUTLIER) cc_final: 0.8172 (ppp) REVERT: B 116 GLN cc_start: 0.9349 (mp10) cc_final: 0.8808 (mm-40) REVERT: B 136 LYS cc_start: 0.9013 (mtmt) cc_final: 0.8726 (mmmt) REVERT: B 142 LEU cc_start: 0.8684 (mt) cc_final: 0.8389 (mp) REVERT: B 218 TRP cc_start: 0.7184 (OUTLIER) cc_final: 0.6802 (m-10) REVERT: B 225 LYS cc_start: 0.8546 (pttp) cc_final: 0.8142 (ptmm) REVERT: B 235 LYS cc_start: 0.8881 (ptpt) cc_final: 0.8555 (ptpt) REVERT: B 261 HIS cc_start: 0.4970 (OUTLIER) cc_final: 0.4460 (t70) REVERT: B 282 TRP cc_start: 0.8675 (m100) cc_final: 0.7589 (m100) REVERT: B 285 GLU cc_start: 0.7532 (mt-10) cc_final: 0.7228 (mp0) REVERT: B 286 VAL cc_start: 0.9414 (t) cc_final: 0.9013 (t) REVERT: B 303 PHE cc_start: 0.8756 (OUTLIER) cc_final: 0.8404 (m-10) REVERT: B 304 ARG cc_start: 0.7440 (ptt-90) cc_final: 0.6795 (ptp90) REVERT: B 306 LYS cc_start: 0.8041 (ttmt) cc_final: 0.7797 (mtmt) REVERT: B 314 LEU cc_start: 0.5436 (OUTLIER) cc_final: 0.4691 (pt) REVERT: B 415 MET cc_start: 0.4403 (OUTLIER) cc_final: 0.3630 (tpt) REVERT: B 441 ARG cc_start: 0.8953 (ptm160) cc_final: 0.8586 (ptm-80) REVERT: B 459 LYS cc_start: 0.9339 (OUTLIER) cc_final: 0.9023 (pttt) REVERT: B 468 ASN cc_start: 0.9722 (m-40) cc_final: 0.9361 (p0) REVERT: B 471 ARG cc_start: 0.8818 (mpt-90) cc_final: 0.8249 (mtt-85) REVERT: B 511 ARG cc_start: 0.8989 (tmt170) cc_final: 0.8072 (ttp80) REVERT: B 517 LYS cc_start: 0.9294 (OUTLIER) cc_final: 0.9014 (mppt) REVERT: B 518 GLN cc_start: 0.9193 (mm110) cc_final: 0.8808 (mm-40) REVERT: B 539 GLU cc_start: 0.9312 (mp0) cc_final: 0.9023 (pm20) REVERT: B 557 TYR cc_start: 0.8890 (m-10) cc_final: 0.8425 (m-10) REVERT: B 573 TYR cc_start: 0.8692 (m-80) cc_final: 0.8025 (m-80) REVERT: B 583 LYS cc_start: 0.9202 (mttp) cc_final: 0.8946 (pttm) REVERT: B 2195 GLN cc_start: 0.7986 (mt0) cc_final: 0.7678 (mp10) REVERT: B 2197 GLU cc_start: 0.7645 (tp30) cc_final: 0.7133 (tp30) REVERT: B 2203 ARG cc_start: 0.9046 (ptp90) cc_final: 0.8731 (mpp-170) REVERT: B 2217 GLU cc_start: 0.8153 (OUTLIER) cc_final: 0.7765 (pt0) REVERT: B 2226 ARG cc_start: 0.9096 (OUTLIER) cc_final: 0.8687 (tpp80) REVERT: B 2228 TYR cc_start: 0.7494 (OUTLIER) cc_final: 0.6899 (m-80) REVERT: B 2248 GLU cc_start: 0.9378 (OUTLIER) cc_final: 0.8927 (tm-30) REVERT: B 2257 GLN cc_start: 0.9549 (tt0) cc_final: 0.9231 (tm-30) REVERT: B 2277 SER cc_start: 0.8593 (p) cc_final: 0.8111 (t) REVERT: B 2293 PHE cc_start: 0.9058 (t80) cc_final: 0.8493 (t80) REVERT: B 2346 PHE cc_start: 0.8992 (OUTLIER) cc_final: 0.8688 (p90) REVERT: B 2370 MET cc_start: 0.9180 (mmm) cc_final: 0.8671 (mmm) REVERT: B 2383 TYR cc_start: 0.8395 (t80) cc_final: 0.8075 (t80) REVERT: B 2422 TYR cc_start: 0.6459 (OUTLIER) cc_final: 0.5883 (t80) REVERT: B 2460 TYR cc_start: 0.8894 (t80) cc_final: 0.8327 (t80) REVERT: B 2462 PHE cc_start: 0.9206 (OUTLIER) cc_final: 0.8664 (t80) REVERT: B 2597 ARG cc_start: 0.8707 (ttp80) cc_final: 0.8372 (tmm-80) REVERT: B 2619 ASP cc_start: 0.8114 (OUTLIER) cc_final: 0.7621 (t0) REVERT: B 2621 PHE cc_start: 0.8902 (m-10) cc_final: 0.8635 (m-10) REVERT: B 2622 ASP cc_start: 0.7951 (OUTLIER) cc_final: 0.6959 (t70) REVERT: B 2623 ASN cc_start: 0.8253 (OUTLIER) cc_final: 0.7850 (m-40) REVERT: B 2665 GLU cc_start: 0.9385 (OUTLIER) cc_final: 0.8544 (tp30) REVERT: B 2666 MET cc_start: 0.9090 (tmm) cc_final: 0.8740 (tmm) REVERT: B 2669 GLU cc_start: 0.9225 (mp0) cc_final: 0.8543 (mp0) REVERT: B 2678 MET cc_start: 0.8500 (tpp) cc_final: 0.8235 (tpp) REVERT: B 2723 MET cc_start: 0.9348 (ptp) cc_final: 0.9024 (mpp) REVERT: B 2725 GLU cc_start: 0.9146 (tm-30) cc_final: 0.8820 (pt0) REVERT: B 2727 ARG cc_start: 0.9534 (tpt90) cc_final: 0.9194 (tpt90) REVERT: A 1 MET cc_start: -0.2138 (ttp) cc_final: -0.3455 (mmm) REVERT: A 5 MET cc_start: -0.1355 (mmt) cc_final: -0.2367 (mmt) REVERT: A 13 ASP cc_start: 0.7620 (t70) cc_final: 0.6649 (t70) REVERT: A 20 GLU cc_start: 0.9562 (tm-30) cc_final: 0.9276 (tm-30) REVERT: A 63 MET cc_start: 0.8909 (ttt) cc_final: 0.8526 (tpt) REVERT: A 116 GLN cc_start: 0.9338 (mp10) cc_final: 0.8819 (mm-40) REVERT: A 136 LYS cc_start: 0.8909 (mtmt) cc_final: 0.8692 (mmmt) REVERT: A 168 LYS cc_start: 0.9472 (mppt) cc_final: 0.9003 (ptpp) REVERT: A 225 LYS cc_start: 0.8026 (mttp) cc_final: 0.7804 (pttp) REVERT: A 241 ARG cc_start: 0.8350 (mtp180) cc_final: 0.8122 (mtp180) REVERT: A 261 HIS cc_start: 0.4052 (OUTLIER) cc_final: 0.3512 (t70) REVERT: A 282 TRP cc_start: 0.8558 (m100) cc_final: 0.7815 (m100) REVERT: A 418 ILE cc_start: 0.9198 (tp) cc_final: 0.8935 (mt) REVERT: A 441 ARG cc_start: 0.8965 (ptp-170) cc_final: 0.8668 (ptm-80) REVERT: A 468 ASN cc_start: 0.9620 (m-40) cc_final: 0.9291 (p0) REVERT: A 471 ARG cc_start: 0.8704 (mpt-90) cc_final: 0.8223 (mtt-85) REVERT: A 477 LEU cc_start: 0.9883 (mt) cc_final: 0.9557 (tt) REVERT: A 511 ARG cc_start: 0.9260 (tmt170) cc_final: 0.8492 (tmm-80) REVERT: A 516 LEU cc_start: 0.9337 (OUTLIER) cc_final: 0.9045 (mt) REVERT: A 518 GLN cc_start: 0.9406 (mm110) cc_final: 0.9099 (mm-40) REVERT: A 524 GLN cc_start: 0.9324 (tm-30) cc_final: 0.9056 (tm-30) REVERT: A 557 TYR cc_start: 0.8846 (m-10) cc_final: 0.8483 (m-10) REVERT: A 558 ARG cc_start: 0.8159 (mtt180) cc_final: 0.7587 (mtt180) REVERT: A 562 HIS cc_start: 0.8817 (m-70) cc_final: 0.8336 (m90) REVERT: A 571 GLN cc_start: 0.8928 (OUTLIER) cc_final: 0.8571 (mm110) REVERT: A 573 TYR cc_start: 0.9192 (OUTLIER) cc_final: 0.8689 (t80) REVERT: A 577 GLN cc_start: 0.8812 (OUTLIER) cc_final: 0.8520 (pm20) REVERT: A 583 LYS cc_start: 0.9126 (mttp) cc_final: 0.8849 (pttm) REVERT: A 2197 GLU cc_start: 0.7912 (tp30) cc_final: 0.7598 (tp30) REVERT: A 2205 MET cc_start: 0.8894 (mmm) cc_final: 0.8650 (mmm) REVERT: A 2207 GLN cc_start: 0.7871 (pm20) cc_final: 0.7299 (pm20) REVERT: A 2226 ARG cc_start: 0.9044 (tpp80) cc_final: 0.8836 (tpp80) REVERT: A 2248 GLU cc_start: 0.9333 (OUTLIER) cc_final: 0.8881 (tm-30) REVERT: A 2267 TYR cc_start: 0.9240 (t80) cc_final: 0.8991 (m-80) REVERT: A 2277 SER cc_start: 0.8524 (p) cc_final: 0.8101 (t) REVERT: A 2293 PHE cc_start: 0.8942 (t80) cc_final: 0.8500 (t80) REVERT: A 2346 PHE cc_start: 0.8926 (OUTLIER) cc_final: 0.8620 (p90) REVERT: A 2370 MET cc_start: 0.8755 (mmm) cc_final: 0.8291 (mmm) REVERT: A 2383 TYR cc_start: 0.8363 (t80) cc_final: 0.7834 (t80) REVERT: A 2422 TYR cc_start: 0.6351 (OUTLIER) cc_final: 0.5815 (t80) REVERT: A 2425 GLU cc_start: 0.9370 (OUTLIER) cc_final: 0.9154 (tp30) REVERT: A 2460 TYR cc_start: 0.8926 (t80) cc_final: 0.8352 (t80) REVERT: A 2462 PHE cc_start: 0.9153 (OUTLIER) cc_final: 0.8557 (t80) REVERT: A 2597 ARG cc_start: 0.8667 (ttp80) cc_final: 0.8453 (tmm-80) REVERT: A 2623 ASN cc_start: 0.8191 (m-40) cc_final: 0.7843 (m-40) REVERT: A 2665 GLU cc_start: 0.9356 (tp30) cc_final: 0.8742 (tp30) REVERT: A 2721 ASP cc_start: 0.9064 (OUTLIER) cc_final: 0.8571 (p0) REVERT: A 2725 GLU cc_start: 0.9206 (tm-30) cc_final: 0.8845 (mt-10) REVERT: D 1 MET cc_start: -0.0678 (ttp) cc_final: -0.0991 (ttt) REVERT: D 5 MET cc_start: -0.0133 (mmt) cc_final: -0.0439 (mmt) REVERT: D 13 ASP cc_start: 0.7704 (t70) cc_final: 0.6971 (t70) REVERT: D 20 GLU cc_start: 0.9508 (tm-30) cc_final: 0.9128 (tm-30) REVERT: D 63 MET cc_start: 0.8536 (OUTLIER) cc_final: 0.8012 (ppp) REVERT: D 82 SER cc_start: 0.8596 (t) cc_final: 0.8372 (p) REVERT: D 106 GLU cc_start: 0.9303 (mm-30) cc_final: 0.9084 (tp30) REVERT: D 110 LEU cc_start: 0.8722 (OUTLIER) cc_final: 0.8109 (mp) REVERT: D 116 GLN cc_start: 0.9284 (mp10) cc_final: 0.8852 (mm-40) REVERT: D 128 SER cc_start: 0.9652 (m) cc_final: 0.9180 (p) REVERT: D 136 LYS cc_start: 0.8966 (mtmt) cc_final: 0.8711 (mmmt) REVERT: D 168 LYS cc_start: 0.9368 (mmtt) cc_final: 0.8747 (ptpp) REVERT: D 169 LEU cc_start: 0.9451 (pt) cc_final: 0.9219 (pt) REVERT: D 218 TRP cc_start: 0.7095 (OUTLIER) cc_final: 0.6656 (m-10) REVERT: D 261 HIS cc_start: 0.4493 (OUTLIER) cc_final: 0.3422 (t-90) REVERT: D 282 TRP cc_start: 0.8795 (m100) cc_final: 0.7887 (m100) REVERT: D 285 GLU cc_start: 0.7160 (mt-10) cc_final: 0.6958 (mp0) REVERT: D 400 HIS cc_start: 0.9245 (p90) cc_final: 0.8235 (p90) REVERT: D 468 ASN cc_start: 0.9579 (m-40) cc_final: 0.9308 (p0) REVERT: D 471 ARG cc_start: 0.8923 (mpt-90) cc_final: 0.8399 (mtt-85) REVERT: D 477 LEU cc_start: 0.9887 (mt) cc_final: 0.9578 (tt) REVERT: D 511 ARG cc_start: 0.9298 (tmt170) cc_final: 0.8712 (ttp80) REVERT: D 517 LYS cc_start: 0.9401 (OUTLIER) cc_final: 0.8801 (mppt) REVERT: D 518 GLN cc_start: 0.9167 (mm110) cc_final: 0.8709 (mm-40) REVERT: D 520 PHE cc_start: 0.9218 (p90) cc_final: 0.8915 (p90) REVERT: D 521 LYS cc_start: 0.9003 (mttp) cc_final: 0.8669 (mttm) REVERT: D 557 TYR cc_start: 0.8809 (m-10) cc_final: 0.8431 (m-10) REVERT: D 558 ARG cc_start: 0.8424 (mtt180) cc_final: 0.8043 (mtt180) REVERT: D 573 TYR cc_start: 0.9055 (OUTLIER) cc_final: 0.8459 (t80) REVERT: D 576 LYS cc_start: 0.8950 (mmtm) cc_final: 0.8689 (mppt) REVERT: D 583 LYS cc_start: 0.9120 (mttp) cc_final: 0.8872 (pttt) REVERT: D 2197 GLU cc_start: 0.7433 (tp30) cc_final: 0.6870 (tp30) REVERT: D 2207 GLN cc_start: 0.8423 (pm20) cc_final: 0.8052 (pm20) REVERT: D 2226 ARG cc_start: 0.9220 (OUTLIER) cc_final: 0.8824 (tpp80) REVERT: D 2228 TYR cc_start: 0.7661 (OUTLIER) cc_final: 0.7256 (m-80) REVERT: D 2248 GLU cc_start: 0.9309 (OUTLIER) cc_final: 0.8834 (tm-30) REVERT: D 2267 TYR cc_start: 0.9271 (t80) cc_final: 0.8997 (m-80) REVERT: D 2293 PHE cc_start: 0.9063 (t80) cc_final: 0.8483 (t80) REVERT: D 2346 PHE cc_start: 0.9035 (OUTLIER) cc_final: 0.8764 (p90) REVERT: D 2370 MET cc_start: 0.8901 (mmm) cc_final: 0.8556 (mmm) REVERT: D 2383 TYR cc_start: 0.8412 (t80) cc_final: 0.7858 (t80) REVERT: D 2391 GLU cc_start: 0.9545 (tp30) cc_final: 0.9229 (tp30) REVERT: D 2422 TYR cc_start: 0.6628 (OUTLIER) cc_final: 0.6117 (t80) REVERT: D 2424 GLU cc_start: 0.8128 (OUTLIER) cc_final: 0.7775 (pm20) REVERT: D 2601 GLN cc_start: 0.9162 (pp30) cc_final: 0.8808 (pp30) REVERT: D 2621 PHE cc_start: 0.8849 (m-10) cc_final: 0.8562 (m-10) REVERT: D 2622 ASP cc_start: 0.7953 (OUTLIER) cc_final: 0.6863 (t70) REVERT: D 2626 VAL cc_start: 0.5100 (OUTLIER) cc_final: 0.4683 (t) REVERT: D 2665 GLU cc_start: 0.9157 (tp30) cc_final: 0.8879 (tp30) REVERT: D 2725 GLU cc_start: 0.9266 (tm-30) cc_final: 0.8890 (pt0) REVERT: C 1 MET cc_start: -0.0890 (ttp) cc_final: -0.2045 (mtp) REVERT: C 5 MET cc_start: -0.0920 (mmt) cc_final: -0.1239 (mmt) REVERT: C 13 ASP cc_start: 0.7481 (t70) cc_final: 0.6370 (t70) REVERT: C 20 GLU cc_start: 0.9489 (OUTLIER) cc_final: 0.9126 (pp20) REVERT: C 106 GLU cc_start: 0.9698 (tp30) cc_final: 0.9320 (mt-10) REVERT: C 109 LYS cc_start: 0.8913 (mttm) cc_final: 0.8706 (mttm) REVERT: C 110 LEU cc_start: 0.8862 (OUTLIER) cc_final: 0.8281 (mp) REVERT: C 116 GLN cc_start: 0.9282 (mp10) cc_final: 0.8937 (mm-40) REVERT: C 136 LYS cc_start: 0.8865 (mtmt) cc_final: 0.8620 (mmmt) REVERT: C 218 TRP cc_start: 0.7759 (m-10) cc_final: 0.7140 (m-10) REVERT: C 261 HIS cc_start: 0.4108 (OUTLIER) cc_final: 0.3589 (t70) REVERT: C 282 TRP cc_start: 0.8762 (m100) cc_final: 0.7756 (m100) REVERT: C 285 GLU cc_start: 0.7515 (mt-10) cc_final: 0.7283 (mp0) REVERT: C 304 ARG cc_start: 0.7217 (ptt-90) cc_final: 0.6671 (ptp90) REVERT: C 314 LEU cc_start: 0.5815 (OUTLIER) cc_final: 0.5017 (pt) REVERT: C 400 HIS cc_start: 0.9033 (p90) cc_final: 0.8509 (p90) REVERT: C 420 THR cc_start: 0.8238 (OUTLIER) cc_final: 0.7875 (t) REVERT: C 441 ARG cc_start: 0.8939 (ptm-80) cc_final: 0.8553 (ptm-80) REVERT: C 468 ASN cc_start: 0.9692 (m-40) cc_final: 0.9318 (p0) REVERT: C 471 ARG cc_start: 0.8801 (mpt-90) cc_final: 0.8305 (mtt-85) REVERT: C 472 SER cc_start: 0.9674 (t) cc_final: 0.9461 (p) REVERT: C 511 ARG cc_start: 0.9187 (tmt170) cc_final: 0.8230 (tmm-80) REVERT: C 516 LEU cc_start: 0.9264 (OUTLIER) cc_final: 0.9015 (mt) REVERT: C 517 LYS cc_start: 0.9374 (OUTLIER) cc_final: 0.9007 (mppt) REVERT: C 557 TYR cc_start: 0.8837 (m-10) cc_final: 0.8226 (m-10) REVERT: C 576 LYS cc_start: 0.8895 (mmtm) cc_final: 0.8653 (mppt) REVERT: C 583 LYS cc_start: 0.9231 (mttp) cc_final: 0.8995 (pttm) REVERT: C 2187 GLU cc_start: 0.9471 (OUTLIER) cc_final: 0.8977 (mt-10) REVERT: C 2197 GLU cc_start: 0.7662 (tp30) cc_final: 0.7224 (tp30) REVERT: C 2203 ARG cc_start: 0.9040 (ptp90) cc_final: 0.8731 (ptp90) REVERT: C 2205 MET cc_start: 0.8768 (mmt) cc_final: 0.8515 (mmt) REVERT: C 2228 TYR cc_start: 0.7585 (OUTLIER) cc_final: 0.7076 (m-80) REVERT: C 2248 GLU cc_start: 0.9411 (OUTLIER) cc_final: 0.8932 (tm-30) REVERT: C 2293 PHE cc_start: 0.8946 (t80) cc_final: 0.8490 (t80) REVERT: C 2346 PHE cc_start: 0.8918 (OUTLIER) cc_final: 0.8517 (p90) REVERT: C 2370 MET cc_start: 0.9115 (mmm) cc_final: 0.8673 (mmm) REVERT: C 2383 TYR cc_start: 0.8230 (t80) cc_final: 0.7665 (t80) REVERT: C 2391 GLU cc_start: 0.9579 (tp30) cc_final: 0.9179 (tp30) REVERT: C 2404 MET cc_start: 0.8588 (mtp) cc_final: 0.8174 (mtp) REVERT: C 2425 GLU cc_start: 0.9296 (tp30) cc_final: 0.8953 (tp30) REVERT: C 2460 TYR cc_start: 0.8092 (t80) cc_final: 0.7790 (t80) REVERT: C 2579 ILE cc_start: 0.8174 (mm) cc_final: 0.7930 (mp) REVERT: C 2597 ARG cc_start: 0.8593 (ttp80) cc_final: 0.8391 (tmm-80) REVERT: C 2621 PHE cc_start: 0.8890 (m-10) cc_final: 0.8616 (m-10) REVERT: C 2622 ASP cc_start: 0.8010 (OUTLIER) cc_final: 0.7113 (t70) REVERT: C 2656 TYR cc_start: 0.8106 (m-10) cc_final: 0.7867 (m-80) REVERT: C 2665 GLU cc_start: 0.9136 (tp30) cc_final: 0.8858 (tp30) REVERT: C 2723 MET cc_start: 0.9639 (tmm) cc_final: 0.9218 (mmm) outliers start: 441 outliers final: 338 residues processed: 1475 average time/residue: 0.4643 time to fit residues: 1153.6843 Evaluate side-chains 1588 residues out of total 7860 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 394 poor density : 1194 time to evaluate : 4.209 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 15 CYS Chi-restraints excluded: chain B residue 28 SER Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 63 MET Chi-restraints excluded: chain B residue 67 SER Chi-restraints excluded: chain B residue 101 LYS Chi-restraints excluded: chain B residue 104 GLU Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 126 LEU Chi-restraints excluded: chain B residue 131 TYR Chi-restraints excluded: chain B residue 134 VAL Chi-restraints excluded: chain B residue 157 GLU Chi-restraints excluded: chain B residue 206 CYS Chi-restraints excluded: chain B residue 218 TRP Chi-restraints excluded: chain B residue 221 VAL Chi-restraints excluded: chain B residue 226 TRP Chi-restraints excluded: chain B residue 261 HIS Chi-restraints excluded: chain B residue 262 VAL Chi-restraints excluded: chain B residue 276 THR Chi-restraints excluded: chain B residue 284 VAL Chi-restraints excluded: chain B residue 303 PHE Chi-restraints excluded: chain B residue 305 PHE Chi-restraints excluded: chain B residue 314 LEU Chi-restraints excluded: chain B residue 358 VAL Chi-restraints excluded: chain B residue 395 THR Chi-restraints excluded: chain B residue 415 MET Chi-restraints excluded: chain B residue 430 PHE Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 450 SER Chi-restraints excluded: chain B residue 455 SER Chi-restraints excluded: chain B residue 459 LYS Chi-restraints excluded: chain B residue 460 LEU Chi-restraints excluded: chain B residue 480 LEU Chi-restraints excluded: chain B residue 494 VAL Chi-restraints excluded: chain B residue 498 VAL Chi-restraints excluded: chain B residue 509 LEU Chi-restraints excluded: chain B residue 515 ILE Chi-restraints excluded: chain B residue 516 LEU Chi-restraints excluded: chain B residue 517 LYS Chi-restraints excluded: chain B residue 571 GLN Chi-restraints excluded: chain B residue 2189 TYR Chi-restraints excluded: chain B residue 2217 GLU Chi-restraints excluded: chain B residue 2219 LEU Chi-restraints excluded: chain B residue 2226 ARG Chi-restraints excluded: chain B residue 2228 TYR Chi-restraints excluded: chain B residue 2240 ILE Chi-restraints excluded: chain B residue 2244 PHE Chi-restraints excluded: chain B residue 2248 GLU Chi-restraints excluded: chain B residue 2249 ASP Chi-restraints excluded: chain B residue 2250 LEU Chi-restraints excluded: chain B residue 2268 TRP Chi-restraints excluded: chain B residue 2275 PHE Chi-restraints excluded: chain B residue 2290 LEU Chi-restraints excluded: chain B residue 2337 ILE Chi-restraints excluded: chain B residue 2346 PHE Chi-restraints excluded: chain B residue 2350 LEU Chi-restraints excluded: chain B residue 2357 LEU Chi-restraints excluded: chain B residue 2361 ASN Chi-restraints excluded: chain B residue 2365 LYS Chi-restraints excluded: chain B residue 2369 LEU Chi-restraints excluded: chain B residue 2387 VAL Chi-restraints excluded: chain B residue 2395 HIS Chi-restraints excluded: chain B residue 2397 LEU Chi-restraints excluded: chain B residue 2399 LEU Chi-restraints excluded: chain B residue 2414 SER Chi-restraints excluded: chain B residue 2418 PHE Chi-restraints excluded: chain B residue 2420 LEU Chi-restraints excluded: chain B residue 2421 VAL Chi-restraints excluded: chain B residue 2422 TYR Chi-restraints excluded: chain B residue 2425 GLU Chi-restraints excluded: chain B residue 2430 VAL Chi-restraints excluded: chain B residue 2452 VAL Chi-restraints excluded: chain B residue 2454 LEU Chi-restraints excluded: chain B residue 2462 PHE Chi-restraints excluded: chain B residue 2531 LEU Chi-restraints excluded: chain B residue 2535 ILE Chi-restraints excluded: chain B residue 2539 LEU Chi-restraints excluded: chain B residue 2544 ARG Chi-restraints excluded: chain B residue 2553 LEU Chi-restraints excluded: chain B residue 2566 ARG Chi-restraints excluded: chain B residue 2569 TYR Chi-restraints excluded: chain B residue 2571 LEU Chi-restraints excluded: chain B residue 2572 LEU Chi-restraints excluded: chain B residue 2578 ILE Chi-restraints excluded: chain B residue 2591 ASP Chi-restraints excluded: chain B residue 2593 PHE Chi-restraints excluded: chain B residue 2599 GLU Chi-restraints excluded: chain B residue 2609 THR Chi-restraints excluded: chain B residue 2619 ASP Chi-restraints excluded: chain B residue 2622 ASP Chi-restraints excluded: chain B residue 2623 ASN Chi-restraints excluded: chain B residue 2631 HIS Chi-restraints excluded: chain B residue 2665 GLU Chi-restraints excluded: chain B residue 2672 LEU Chi-restraints excluded: chain B residue 2684 VAL Chi-restraints excluded: chain B residue 2707 LYS Chi-restraints excluded: chain B residue 2721 ASP Chi-restraints excluded: chain B residue 2733 ILE Chi-restraints excluded: chain A residue 15 CYS Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain A residue 67 SER Chi-restraints excluded: chain A residue 74 LYS Chi-restraints excluded: chain A residue 110 LEU Chi-restraints excluded: chain A residue 120 VAL Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 131 TYR Chi-restraints excluded: chain A residue 176 VAL Chi-restraints excluded: chain A residue 194 HIS Chi-restraints excluded: chain A residue 224 MET Chi-restraints excluded: chain A residue 226 TRP Chi-restraints excluded: chain A residue 235 LYS Chi-restraints excluded: chain A residue 239 VAL Chi-restraints excluded: chain A residue 261 HIS Chi-restraints excluded: chain A residue 262 VAL Chi-restraints excluded: chain A residue 276 THR Chi-restraints excluded: chain A residue 284 VAL Chi-restraints excluded: chain A residue 287 VAL Chi-restraints excluded: chain A residue 305 PHE Chi-restraints excluded: chain A residue 314 LEU Chi-restraints excluded: chain A residue 358 VAL Chi-restraints excluded: chain A residue 395 THR Chi-restraints excluded: chain A residue 400 HIS Chi-restraints excluded: chain A residue 430 PHE Chi-restraints excluded: chain A residue 443 LEU Chi-restraints excluded: chain A residue 450 SER Chi-restraints excluded: chain A residue 455 SER Chi-restraints excluded: chain A residue 460 LEU Chi-restraints excluded: chain A residue 465 ILE Chi-restraints excluded: chain A residue 476 LEU Chi-restraints excluded: chain A residue 480 LEU Chi-restraints excluded: chain A residue 494 VAL Chi-restraints excluded: chain A residue 498 VAL Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 510 MET Chi-restraints excluded: chain A residue 516 LEU Chi-restraints excluded: chain A residue 517 LYS Chi-restraints excluded: chain A residue 571 GLN Chi-restraints excluded: chain A residue 573 TYR Chi-restraints excluded: chain A residue 577 GLN Chi-restraints excluded: chain A residue 2189 TYR Chi-restraints excluded: chain A residue 2203 ARG Chi-restraints excluded: chain A residue 2206 GLU Chi-restraints excluded: chain A residue 2221 LYS Chi-restraints excluded: chain A residue 2228 TYR Chi-restraints excluded: chain A residue 2240 ILE Chi-restraints excluded: chain A residue 2244 PHE Chi-restraints excluded: chain A residue 2248 GLU Chi-restraints excluded: chain A residue 2260 LEU Chi-restraints excluded: chain A residue 2275 PHE Chi-restraints excluded: chain A residue 2283 LEU Chi-restraints excluded: chain A residue 2290 LEU Chi-restraints excluded: chain A residue 2294 PHE Chi-restraints excluded: chain A residue 2337 ILE Chi-restraints excluded: chain A residue 2346 PHE Chi-restraints excluded: chain A residue 2350 LEU Chi-restraints excluded: chain A residue 2357 LEU Chi-restraints excluded: chain A residue 2361 ASN Chi-restraints excluded: chain A residue 2364 ASN Chi-restraints excluded: chain A residue 2365 LYS Chi-restraints excluded: chain A residue 2369 LEU Chi-restraints excluded: chain A residue 2387 VAL Chi-restraints excluded: chain A residue 2399 LEU Chi-restraints excluded: chain A residue 2414 SER Chi-restraints excluded: chain A residue 2418 PHE Chi-restraints excluded: chain A residue 2420 LEU Chi-restraints excluded: chain A residue 2422 TYR Chi-restraints excluded: chain A residue 2425 GLU Chi-restraints excluded: chain A residue 2430 VAL Chi-restraints excluded: chain A residue 2435 THR Chi-restraints excluded: chain A residue 2452 VAL Chi-restraints excluded: chain A residue 2454 LEU Chi-restraints excluded: chain A residue 2457 ILE Chi-restraints excluded: chain A residue 2462 PHE Chi-restraints excluded: chain A residue 2531 LEU Chi-restraints excluded: chain A residue 2535 ILE Chi-restraints excluded: chain A residue 2539 LEU Chi-restraints excluded: chain A residue 2544 ARG Chi-restraints excluded: chain A residue 2553 LEU Chi-restraints excluded: chain A residue 2566 ARG Chi-restraints excluded: chain A residue 2569 TYR Chi-restraints excluded: chain A residue 2571 LEU Chi-restraints excluded: chain A residue 2572 LEU Chi-restraints excluded: chain A residue 2578 ILE Chi-restraints excluded: chain A residue 2586 PHE Chi-restraints excluded: chain A residue 2591 ASP Chi-restraints excluded: chain A residue 2593 PHE Chi-restraints excluded: chain A residue 2596 LEU Chi-restraints excluded: chain A residue 2599 GLU Chi-restraints excluded: chain A residue 2607 LEU Chi-restraints excluded: chain A residue 2616 LEU Chi-restraints excluded: chain A residue 2619 ASP Chi-restraints excluded: chain A residue 2622 ASP Chi-restraints excluded: chain A residue 2624 LYS Chi-restraints excluded: chain A residue 2626 VAL Chi-restraints excluded: chain A residue 2631 HIS Chi-restraints excluded: chain A residue 2672 LEU Chi-restraints excluded: chain A residue 2684 VAL Chi-restraints excluded: chain A residue 2721 ASP Chi-restraints excluded: chain A residue 2733 ILE Chi-restraints excluded: chain D residue 15 CYS Chi-restraints excluded: chain D residue 23 THR Chi-restraints excluded: chain D residue 28 SER Chi-restraints excluded: chain D residue 57 LEU Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 65 ARG Chi-restraints excluded: chain D residue 67 SER Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 126 LEU Chi-restraints excluded: chain D residue 131 TYR Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 194 HIS Chi-restraints excluded: chain D residue 206 CYS Chi-restraints excluded: chain D residue 218 TRP Chi-restraints excluded: chain D residue 221 VAL Chi-restraints excluded: chain D residue 226 TRP Chi-restraints excluded: chain D residue 239 VAL Chi-restraints excluded: chain D residue 261 HIS Chi-restraints excluded: chain D residue 262 VAL Chi-restraints excluded: chain D residue 276 THR Chi-restraints excluded: chain D residue 284 VAL Chi-restraints excluded: chain D residue 287 VAL Chi-restraints excluded: chain D residue 303 PHE Chi-restraints excluded: chain D residue 314 LEU Chi-restraints excluded: chain D residue 358 VAL Chi-restraints excluded: chain D residue 368 PHE Chi-restraints excluded: chain D residue 392 HIS Chi-restraints excluded: chain D residue 395 THR Chi-restraints excluded: chain D residue 430 PHE Chi-restraints excluded: chain D residue 433 VAL Chi-restraints excluded: chain D residue 443 LEU Chi-restraints excluded: chain D residue 450 SER Chi-restraints excluded: chain D residue 455 SER Chi-restraints excluded: chain D residue 460 LEU Chi-restraints excluded: chain D residue 476 LEU Chi-restraints excluded: chain D residue 480 LEU Chi-restraints excluded: chain D residue 494 VAL Chi-restraints excluded: chain D residue 498 VAL Chi-restraints excluded: chain D residue 499 PHE Chi-restraints excluded: chain D residue 509 LEU Chi-restraints excluded: chain D residue 516 LEU Chi-restraints excluded: chain D residue 517 LYS Chi-restraints excluded: chain D residue 570 ASN Chi-restraints excluded: chain D residue 573 TYR Chi-restraints excluded: chain D residue 2189 TYR Chi-restraints excluded: chain D residue 2203 ARG Chi-restraints excluded: chain D residue 2206 GLU Chi-restraints excluded: chain D residue 2217 GLU Chi-restraints excluded: chain D residue 2221 LYS Chi-restraints excluded: chain D residue 2226 ARG Chi-restraints excluded: chain D residue 2228 TYR Chi-restraints excluded: chain D residue 2240 ILE Chi-restraints excluded: chain D residue 2244 PHE Chi-restraints excluded: chain D residue 2248 GLU Chi-restraints excluded: chain D residue 2249 ASP Chi-restraints excluded: chain D residue 2275 PHE Chi-restraints excluded: chain D residue 2283 LEU Chi-restraints excluded: chain D residue 2290 LEU Chi-restraints excluded: chain D residue 2337 ILE Chi-restraints excluded: chain D residue 2346 PHE Chi-restraints excluded: chain D residue 2350 LEU Chi-restraints excluded: chain D residue 2365 LYS Chi-restraints excluded: chain D residue 2387 VAL Chi-restraints excluded: chain D residue 2399 LEU Chi-restraints excluded: chain D residue 2414 SER Chi-restraints excluded: chain D residue 2418 PHE Chi-restraints excluded: chain D residue 2419 ASP Chi-restraints excluded: chain D residue 2420 LEU Chi-restraints excluded: chain D residue 2422 TYR Chi-restraints excluded: chain D residue 2424 GLU Chi-restraints excluded: chain D residue 2430 VAL Chi-restraints excluded: chain D residue 2452 VAL Chi-restraints excluded: chain D residue 2462 PHE Chi-restraints excluded: chain D residue 2535 ILE Chi-restraints excluded: chain D residue 2539 LEU Chi-restraints excluded: chain D residue 2544 ARG Chi-restraints excluded: chain D residue 2553 LEU Chi-restraints excluded: chain D residue 2566 ARG Chi-restraints excluded: chain D residue 2569 TYR Chi-restraints excluded: chain D residue 2571 LEU Chi-restraints excluded: chain D residue 2572 LEU Chi-restraints excluded: chain D residue 2578 ILE Chi-restraints excluded: chain D residue 2585 ILE Chi-restraints excluded: chain D residue 2591 ASP Chi-restraints excluded: chain D residue 2593 PHE Chi-restraints excluded: chain D residue 2599 GLU Chi-restraints excluded: chain D residue 2607 LEU Chi-restraints excluded: chain D residue 2616 LEU Chi-restraints excluded: chain D residue 2619 ASP Chi-restraints excluded: chain D residue 2622 ASP Chi-restraints excluded: chain D residue 2624 LYS Chi-restraints excluded: chain D residue 2626 VAL Chi-restraints excluded: chain D residue 2631 HIS Chi-restraints excluded: chain D residue 2645 ILE Chi-restraints excluded: chain D residue 2672 LEU Chi-restraints excluded: chain D residue 2722 GLN Chi-restraints excluded: chain D residue 2733 ILE Chi-restraints excluded: chain C residue 15 CYS Chi-restraints excluded: chain C residue 20 GLU Chi-restraints excluded: chain C residue 28 SER Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 63 MET Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain C residue 69 GLN Chi-restraints excluded: chain C residue 74 LYS Chi-restraints excluded: chain C residue 87 VAL Chi-restraints excluded: chain C residue 101 LYS Chi-restraints excluded: chain C residue 110 LEU Chi-restraints excluded: chain C residue 126 LEU Chi-restraints excluded: chain C residue 131 TYR Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 157 GLU Chi-restraints excluded: chain C residue 206 CYS Chi-restraints excluded: chain C residue 221 VAL Chi-restraints excluded: chain C residue 224 MET Chi-restraints excluded: chain C residue 226 TRP Chi-restraints excluded: chain C residue 239 VAL Chi-restraints excluded: chain C residue 261 HIS Chi-restraints excluded: chain C residue 262 VAL Chi-restraints excluded: chain C residue 284 VAL Chi-restraints excluded: chain C residue 303 PHE Chi-restraints excluded: chain C residue 305 PHE Chi-restraints excluded: chain C residue 314 LEU Chi-restraints excluded: chain C residue 358 VAL Chi-restraints excluded: chain C residue 368 PHE Chi-restraints excluded: chain C residue 395 THR Chi-restraints excluded: chain C residue 420 THR Chi-restraints excluded: chain C residue 430 PHE Chi-restraints excluded: chain C residue 443 LEU Chi-restraints excluded: chain C residue 450 SER Chi-restraints excluded: chain C residue 455 SER Chi-restraints excluded: chain C residue 460 LEU Chi-restraints excluded: chain C residue 482 TYR Chi-restraints excluded: chain C residue 494 VAL Chi-restraints excluded: chain C residue 498 VAL Chi-restraints excluded: chain C residue 509 LEU Chi-restraints excluded: chain C residue 510 MET Chi-restraints excluded: chain C residue 516 LEU Chi-restraints excluded: chain C residue 517 LYS Chi-restraints excluded: chain C residue 570 ASN Chi-restraints excluded: chain C residue 573 TYR Chi-restraints excluded: chain C residue 2187 GLU Chi-restraints excluded: chain C residue 2188 PHE Chi-restraints excluded: chain C residue 2189 TYR Chi-restraints excluded: chain C residue 2206 GLU Chi-restraints excluded: chain C residue 2221 LYS Chi-restraints excluded: chain C residue 2228 TYR Chi-restraints excluded: chain C residue 2240 ILE Chi-restraints excluded: chain C residue 2244 PHE Chi-restraints excluded: chain C residue 2248 GLU Chi-restraints excluded: chain C residue 2249 ASP Chi-restraints excluded: chain C residue 2250 LEU Chi-restraints excluded: chain C residue 2268 TRP Chi-restraints excluded: chain C residue 2275 PHE Chi-restraints excluded: chain C residue 2290 LEU Chi-restraints excluded: chain C residue 2294 PHE Chi-restraints excluded: chain C residue 2337 ILE Chi-restraints excluded: chain C residue 2346 PHE Chi-restraints excluded: chain C residue 2350 LEU Chi-restraints excluded: chain C residue 2361 ASN Chi-restraints excluded: chain C residue 2365 LYS Chi-restraints excluded: chain C residue 2369 LEU Chi-restraints excluded: chain C residue 2387 VAL Chi-restraints excluded: chain C residue 2399 LEU Chi-restraints excluded: chain C residue 2414 SER Chi-restraints excluded: chain C residue 2418 PHE Chi-restraints excluded: chain C residue 2419 ASP Chi-restraints excluded: chain C residue 2420 LEU Chi-restraints excluded: chain C residue 2422 TYR Chi-restraints excluded: chain C residue 2452 VAL Chi-restraints excluded: chain C residue 2462 PHE Chi-restraints excluded: chain C residue 2535 ILE Chi-restraints excluded: chain C residue 2539 LEU Chi-restraints excluded: chain C residue 2553 LEU Chi-restraints excluded: chain C residue 2566 ARG Chi-restraints excluded: chain C residue 2569 TYR Chi-restraints excluded: chain C residue 2571 LEU Chi-restraints excluded: chain C residue 2572 LEU Chi-restraints excluded: chain C residue 2578 ILE Chi-restraints excluded: chain C residue 2586 PHE Chi-restraints excluded: chain C residue 2591 ASP Chi-restraints excluded: chain C residue 2593 PHE Chi-restraints excluded: chain C residue 2596 LEU Chi-restraints excluded: chain C residue 2599 GLU Chi-restraints excluded: chain C residue 2619 ASP Chi-restraints excluded: chain C residue 2622 ASP Chi-restraints excluded: chain C residue 2624 LYS Chi-restraints excluded: chain C residue 2626 VAL Chi-restraints excluded: chain C residue 2631 HIS Chi-restraints excluded: chain C residue 2672 LEU Chi-restraints excluded: chain C residue 2684 VAL Chi-restraints excluded: chain C residue 2721 ASP Chi-restraints excluded: chain C residue 2733 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 868 random chunks: chunk 761 optimal weight: 10.0000 chunk 801 optimal weight: 40.0000 chunk 731 optimal weight: 50.0000 chunk 779 optimal weight: 10.0000 chunk 469 optimal weight: 7.9990 chunk 339 optimal weight: 50.0000 chunk 612 optimal weight: 0.9990 chunk 239 optimal weight: 0.7980 chunk 704 optimal weight: 9.9990 chunk 737 optimal weight: 0.0570 chunk 776 optimal weight: 0.0020 overall best weight: 1.9710 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 64 ASN ** B 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 564 GLN B 577 GLN B2541 HIS ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 400 HIS ** A2236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2288 ASN A2395 HIS A2541 HIS ** A2640 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2711 ASN ** D 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 261 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 392 HIS ** D 524 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D2236 GLN D2288 ASN D2541 HIS C 64 ASN C 90 ASN ** C 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 513 GLN ** C 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C2236 GLN C2541 HIS Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7124 moved from start: 0.6325 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 52020 Z= 0.207 Angle : 0.855 18.604 68312 Z= 0.426 Chirality : 0.053 0.317 5124 Planarity : 0.004 0.062 10340 Dihedral : 7.431 82.623 9148 Min Nonbonded Distance : 2.414 Molprobity Statistics. All-atom Clashscore : 15.73 Ramachandran Plot: Outliers : 0.36 % Allowed : 9.87 % Favored : 89.76 % Rotamer: Outliers : 9.47 % Allowed : 37.73 % Favored : 52.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.30 % 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: -0.26 (0.10), residues: 8528 helix: 1.79 (0.08), residues: 5108 sheet: -1.98 (0.32), residues: 224 loop : -3.58 (0.09), residues: 3196 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.110 0.003 TRP B2276 HIS 0.011 0.001 HIS A2395 PHE 0.067 0.002 PHE B2368 TYR 0.020 0.002 TYR D 66 ARG 0.008 0.001 ARG A2203 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1625 residues out of total 7860 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 349 poor density : 1276 time to evaluate : 4.471 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 1 MET cc_start: -0.1722 (ttp) cc_final: -0.2380 (mtp) REVERT: B 5 MET cc_start: -0.1034 (mmt) cc_final: -0.1330 (mmt) REVERT: B 13 ASP cc_start: 0.7624 (t70) cc_final: 0.6421 (t70) REVERT: B 20 GLU cc_start: 0.9589 (tm-30) cc_final: 0.9326 (tm-30) REVERT: B 63 MET cc_start: 0.8572 (OUTLIER) cc_final: 0.8100 (ppp) REVERT: B 64 ASN cc_start: 0.8864 (OUTLIER) cc_final: 0.8296 (m110) REVERT: B 116 GLN cc_start: 0.9297 (mp10) cc_final: 0.8771 (mm-40) REVERT: B 136 LYS cc_start: 0.8933 (mtmt) cc_final: 0.8706 (mmmt) REVERT: B 142 LEU cc_start: 0.8658 (mt) cc_final: 0.8398 (mp) REVERT: B 218 TRP cc_start: 0.7407 (m-10) cc_final: 0.6980 (m-10) REVERT: B 225 LYS cc_start: 0.8485 (pttp) cc_final: 0.8029 (ptmm) REVERT: B 229 ASN cc_start: 0.8717 (m110) cc_final: 0.8006 (m110) REVERT: B 235 LYS cc_start: 0.8688 (ptpt) cc_final: 0.8332 (ptpt) REVERT: B 261 HIS cc_start: 0.4516 (OUTLIER) cc_final: 0.3902 (t70) REVERT: B 282 TRP cc_start: 0.8650 (m100) cc_final: 0.7583 (m100) REVERT: B 286 VAL cc_start: 0.9481 (t) cc_final: 0.9155 (t) REVERT: B 303 PHE cc_start: 0.8775 (OUTLIER) cc_final: 0.8289 (m-10) REVERT: B 400 HIS cc_start: 0.9105 (p90) cc_final: 0.8556 (p-80) REVERT: B 415 MET cc_start: 0.4467 (mmm) cc_final: 0.2918 (mmm) REVERT: B 441 ARG cc_start: 0.8858 (ptm160) cc_final: 0.8508 (ptm-80) REVERT: B 459 LYS cc_start: 0.9334 (OUTLIER) cc_final: 0.9003 (pttt) REVERT: B 468 ASN cc_start: 0.9708 (m-40) cc_final: 0.9061 (p0) REVERT: B 471 ARG cc_start: 0.8803 (mpt-90) cc_final: 0.8266 (mtt180) REVERT: B 511 ARG cc_start: 0.8970 (tmt170) cc_final: 0.8051 (ttp80) REVERT: B 517 LYS cc_start: 0.9305 (OUTLIER) cc_final: 0.8831 (mppt) REVERT: B 518 GLN cc_start: 0.9285 (mm110) cc_final: 0.8985 (mm-40) REVERT: B 520 PHE cc_start: 0.8984 (p90) cc_final: 0.8686 (p90) REVERT: B 557 TYR cc_start: 0.8868 (m-10) cc_final: 0.8407 (m-10) REVERT: B 562 HIS cc_start: 0.9095 (m-70) cc_final: 0.8409 (m-70) REVERT: B 564 GLN cc_start: 0.8648 (tp-100) cc_final: 0.8308 (tp-100) REVERT: B 573 TYR cc_start: 0.8564 (m-80) cc_final: 0.8042 (m-80) REVERT: B 576 LYS cc_start: 0.8972 (mppt) cc_final: 0.8728 (mtmm) REVERT: B 2195 GLN cc_start: 0.8008 (mt0) cc_final: 0.7720 (mp10) REVERT: B 2197 GLU cc_start: 0.7613 (tp30) cc_final: 0.7335 (tp30) REVERT: B 2203 ARG cc_start: 0.8949 (ptp90) cc_final: 0.8640 (mpp-170) REVERT: B 2217 GLU cc_start: 0.7546 (OUTLIER) cc_final: 0.7097 (pt0) REVERT: B 2226 ARG cc_start: 0.9068 (OUTLIER) cc_final: 0.8678 (tpp80) REVERT: B 2228 TYR cc_start: 0.7512 (OUTLIER) cc_final: 0.7000 (m-80) REVERT: B 2248 GLU cc_start: 0.9372 (OUTLIER) cc_final: 0.8963 (tm-30) REVERT: B 2256 TRP cc_start: 0.9375 (t-100) cc_final: 0.8898 (t60) REVERT: B 2293 PHE cc_start: 0.9039 (t80) cc_final: 0.8479 (t80) REVERT: B 2346 PHE cc_start: 0.8944 (OUTLIER) cc_final: 0.8603 (p90) REVERT: B 2370 MET cc_start: 0.9129 (mmm) cc_final: 0.8584 (mmm) REVERT: B 2383 TYR cc_start: 0.8305 (t80) cc_final: 0.7947 (t80) REVERT: B 2422 TYR cc_start: 0.6592 (OUTLIER) cc_final: 0.6099 (t80) REVERT: B 2460 TYR cc_start: 0.8908 (t80) cc_final: 0.8394 (t80) REVERT: B 2462 PHE cc_start: 0.9183 (OUTLIER) cc_final: 0.8645 (t80) REVERT: B 2619 ASP cc_start: 0.8001 (OUTLIER) cc_final: 0.7510 (t0) REVERT: B 2622 ASP cc_start: 0.7978 (OUTLIER) cc_final: 0.6798 (t70) REVERT: B 2623 ASN cc_start: 0.8104 (m-40) cc_final: 0.7692 (m-40) REVERT: B 2665 GLU cc_start: 0.9385 (tt0) cc_final: 0.8516 (tp30) REVERT: B 2666 MET cc_start: 0.9064 (tmm) cc_final: 0.8803 (tmm) REVERT: B 2669 GLU cc_start: 0.9185 (mp0) cc_final: 0.8370 (mp0) REVERT: B 2720 LYS cc_start: 0.9148 (tppt) cc_final: 0.8773 (pptt) REVERT: B 2725 GLU cc_start: 0.9146 (tm-30) cc_final: 0.8750 (pt0) REVERT: B 2727 ARG cc_start: 0.9540 (tpt90) cc_final: 0.9213 (tpt90) REVERT: A 1 MET cc_start: -0.1543 (ttp) cc_final: -0.2971 (mmm) REVERT: A 5 MET cc_start: -0.1476 (mmt) cc_final: -0.2469 (mmt) REVERT: A 13 ASP cc_start: 0.7637 (t70) cc_final: 0.6497 (t70) REVERT: A 20 GLU cc_start: 0.9572 (tm-30) cc_final: 0.9299 (tm-30) REVERT: A 63 MET cc_start: 0.9037 (ttt) cc_final: 0.8667 (tpp) REVERT: A 110 LEU cc_start: 0.8656 (OUTLIER) cc_final: 0.7964 (mp) REVERT: A 116 GLN cc_start: 0.9312 (mp10) cc_final: 0.8824 (mm-40) REVERT: A 136 LYS cc_start: 0.8843 (mtmt) cc_final: 0.8637 (mmmt) REVERT: A 168 LYS cc_start: 0.9441 (mppt) cc_final: 0.9233 (mtmm) REVERT: A 225 LYS cc_start: 0.8012 (mttp) cc_final: 0.7761 (pttp) REVERT: A 241 ARG cc_start: 0.8218 (mtp180) cc_final: 0.8005 (mtp180) REVERT: A 282 TRP cc_start: 0.8483 (m100) cc_final: 0.7576 (m100) REVERT: A 314 LEU cc_start: 0.5261 (OUTLIER) cc_final: 0.4421 (pt) REVERT: A 418 ILE cc_start: 0.9222 (tp) cc_final: 0.9002 (mt) REVERT: A 426 ASP cc_start: 0.8982 (p0) cc_final: 0.8750 (p0) REVERT: A 441 ARG cc_start: 0.8904 (ptp-170) cc_final: 0.8565 (ptm-80) REVERT: A 468 ASN cc_start: 0.9627 (m-40) cc_final: 0.9319 (p0) REVERT: A 471 ARG cc_start: 0.8700 (mpt-90) cc_final: 0.8203 (mtt-85) REVERT: A 477 LEU cc_start: 0.9874 (mt) cc_final: 0.9566 (tp) REVERT: A 511 ARG cc_start: 0.9173 (tmt170) cc_final: 0.8433 (ttp80) REVERT: A 516 LEU cc_start: 0.9324 (OUTLIER) cc_final: 0.9047 (mt) REVERT: A 518 GLN cc_start: 0.9348 (mm110) cc_final: 0.9048 (mm-40) REVERT: A 524 GLN cc_start: 0.9311 (tm-30) cc_final: 0.9068 (tm-30) REVERT: A 557 TYR cc_start: 0.8829 (m-10) cc_final: 0.8431 (m-10) REVERT: A 562 HIS cc_start: 0.8928 (m-70) cc_final: 0.8584 (m90) REVERT: A 568 ARG cc_start: 0.9086 (mmt180) cc_final: 0.8875 (mmt180) REVERT: A 571 GLN cc_start: 0.8964 (OUTLIER) cc_final: 0.8601 (mm110) REVERT: A 573 TYR cc_start: 0.9193 (OUTLIER) cc_final: 0.8720 (t80) REVERT: A 577 GLN cc_start: 0.8725 (OUTLIER) cc_final: 0.8417 (pm20) REVERT: A 2197 GLU cc_start: 0.7966 (tp30) cc_final: 0.7757 (tp30) REVERT: A 2207 GLN cc_start: 0.7992 (pm20) cc_final: 0.7453 (pm20) REVERT: A 2228 TYR cc_start: 0.7577 (OUTLIER) cc_final: 0.7219 (m-80) REVERT: A 2248 GLU cc_start: 0.9328 (OUTLIER) cc_final: 0.8886 (tm-30) REVERT: A 2256 TRP cc_start: 0.9307 (t-100) cc_final: 0.8851 (t60) REVERT: A 2267 TYR cc_start: 0.9237 (t80) cc_final: 0.9006 (m-80) REVERT: A 2293 PHE cc_start: 0.8884 (t80) cc_final: 0.8444 (t80) REVERT: A 2346 PHE cc_start: 0.8895 (OUTLIER) cc_final: 0.8563 (p90) REVERT: A 2364 ASN cc_start: 0.9261 (m110) cc_final: 0.8925 (p0) REVERT: A 2370 MET cc_start: 0.8722 (mmm) cc_final: 0.8258 (mmm) REVERT: A 2383 TYR cc_start: 0.8338 (t80) cc_final: 0.7836 (t80) REVERT: A 2422 TYR cc_start: 0.6425 (OUTLIER) cc_final: 0.5660 (t80) REVERT: A 2425 GLU cc_start: 0.9315 (tp30) cc_final: 0.9042 (tp30) REVERT: A 2460 TYR cc_start: 0.8863 (t80) cc_final: 0.8239 (t80) REVERT: A 2462 PHE cc_start: 0.9128 (OUTLIER) cc_final: 0.8541 (t80) REVERT: A 2532 LEU cc_start: 0.7987 (pp) cc_final: 0.7407 (tt) REVERT: A 2533 MET cc_start: 0.4708 (mtp) cc_final: 0.4478 (mtp) REVERT: A 2665 GLU cc_start: 0.9363 (tp30) cc_final: 0.8461 (tp30) REVERT: A 2669 GLU cc_start: 0.9194 (mp0) cc_final: 0.8384 (mp0) REVERT: A 2725 GLU cc_start: 0.9198 (tm-30) cc_final: 0.8803 (mt-10) REVERT: D 1 MET cc_start: -0.0774 (ttp) cc_final: -0.1784 (mtp) REVERT: D 5 MET cc_start: -0.0775 (mmt) cc_final: -0.1122 (mmt) REVERT: D 13 ASP cc_start: 0.7752 (t70) cc_final: 0.7033 (t70) REVERT: D 20 GLU cc_start: 0.9500 (tm-30) cc_final: 0.9122 (tm-30) REVERT: D 63 MET cc_start: 0.8401 (OUTLIER) cc_final: 0.7917 (ppp) REVERT: D 106 GLU cc_start: 0.9371 (mm-30) cc_final: 0.9097 (tp30) REVERT: D 110 LEU cc_start: 0.8684 (OUTLIER) cc_final: 0.7905 (mp) REVERT: D 116 GLN cc_start: 0.9285 (mp10) cc_final: 0.8863 (mm-40) REVERT: D 128 SER cc_start: 0.9637 (m) cc_final: 0.9082 (p) REVERT: D 218 TRP cc_start: 0.7353 (OUTLIER) cc_final: 0.6822 (m-10) REVERT: D 225 LYS cc_start: 0.8495 (pttp) cc_final: 0.8256 (pttp) REVERT: D 229 ASN cc_start: 0.8327 (m110) cc_final: 0.8022 (m-40) REVERT: D 238 ASP cc_start: 0.8532 (m-30) cc_final: 0.8325 (m-30) REVERT: D 261 HIS cc_start: 0.3978 (OUTLIER) cc_final: 0.3703 (t70) REVERT: D 282 TRP cc_start: 0.8726 (m100) cc_final: 0.7778 (m100) REVERT: D 314 LEU cc_start: 0.6111 (OUTLIER) cc_final: 0.5400 (pt) REVERT: D 400 HIS cc_start: 0.9222 (p90) cc_final: 0.8261 (p90) REVERT: D 415 MET cc_start: 0.4306 (OUTLIER) cc_final: 0.3376 (tpt) REVERT: D 441 ARG cc_start: 0.8894 (ptm-80) cc_final: 0.8602 (ptm-80) REVERT: D 468 ASN cc_start: 0.9579 (m-40) cc_final: 0.9300 (p0) REVERT: D 471 ARG cc_start: 0.8840 (mpt-90) cc_final: 0.8262 (mtt-85) REVERT: D 477 LEU cc_start: 0.9875 (mt) cc_final: 0.9596 (tp) REVERT: D 511 ARG cc_start: 0.9267 (tmt170) cc_final: 0.8604 (ttp80) REVERT: D 518 GLN cc_start: 0.9184 (mm110) cc_final: 0.8954 (mm-40) REVERT: D 520 PHE cc_start: 0.9163 (p90) cc_final: 0.8923 (p90) REVERT: D 539 GLU cc_start: 0.9388 (mp0) cc_final: 0.9125 (pm20) REVERT: D 557 TYR cc_start: 0.8761 (m-10) cc_final: 0.8329 (m-10) REVERT: D 558 ARG cc_start: 0.8480 (mtt180) cc_final: 0.7925 (mtt180) REVERT: D 573 TYR cc_start: 0.9035 (m-80) cc_final: 0.8375 (t80) REVERT: D 576 LYS cc_start: 0.8934 (mmtm) cc_final: 0.8542 (mptt) REVERT: D 577 GLN cc_start: 0.8683 (pm20) cc_final: 0.7850 (pm20) REVERT: D 583 LYS cc_start: 0.9135 (mttp) cc_final: 0.8887 (pttt) REVERT: D 2195 GLN cc_start: 0.7841 (mt0) cc_final: 0.7519 (mp10) REVERT: D 2197 GLU cc_start: 0.7435 (tp30) cc_final: 0.6953 (tp30) REVERT: D 2207 GLN cc_start: 0.8424 (pm20) cc_final: 0.8067 (pm20) REVERT: D 2226 ARG cc_start: 0.9198 (OUTLIER) cc_final: 0.8832 (tpp80) REVERT: D 2248 GLU cc_start: 0.9284 (OUTLIER) cc_final: 0.8806 (tm-30) REVERT: D 2267 TYR cc_start: 0.9157 (t80) cc_final: 0.8945 (m-80) REVERT: D 2293 PHE cc_start: 0.8981 (t80) cc_final: 0.8378 (t80) REVERT: D 2346 PHE cc_start: 0.8988 (OUTLIER) cc_final: 0.8724 (p90) REVERT: D 2370 MET cc_start: 0.8881 (mmm) cc_final: 0.8512 (mmm) REVERT: D 2383 TYR cc_start: 0.8362 (t80) cc_final: 0.7775 (t80) REVERT: D 2576 MET cc_start: 0.7753 (mmp) cc_final: 0.7386 (mmt) REVERT: D 2597 ARG cc_start: 0.8700 (ttp80) cc_final: 0.8438 (tmm-80) REVERT: D 2601 GLN cc_start: 0.9160 (pp30) cc_final: 0.8813 (pp30) REVERT: D 2621 PHE cc_start: 0.8877 (m-10) cc_final: 0.8614 (m-10) REVERT: D 2665 GLU cc_start: 0.9178 (tp30) cc_final: 0.8898 (tp30) REVERT: D 2723 MET cc_start: 0.9380 (ptp) cc_final: 0.9158 (mpp) REVERT: D 2725 GLU cc_start: 0.9249 (tm-30) cc_final: 0.8882 (pt0) REVERT: C 1 MET cc_start: -0.0388 (ttp) cc_final: -0.1617 (mtp) REVERT: C 5 MET cc_start: -0.1086 (mmt) cc_final: -0.1386 (mmt) REVERT: C 13 ASP cc_start: 0.7515 (t70) cc_final: 0.6253 (t70) REVERT: C 20 GLU cc_start: 0.9521 (tm-30) cc_final: 0.9219 (pp20) REVERT: C 106 GLU cc_start: 0.9685 (tp30) cc_final: 0.9219 (mt-10) REVERT: C 116 GLN cc_start: 0.9255 (mp10) cc_final: 0.8971 (mm-40) REVERT: C 136 LYS cc_start: 0.8861 (mtmt) cc_final: 0.8585 (mmmt) REVERT: C 218 TRP cc_start: 0.7864 (m-10) cc_final: 0.7123 (m-10) REVERT: C 235 LYS cc_start: 0.8670 (ptpt) cc_final: 0.8374 (ptpt) REVERT: C 261 HIS cc_start: 0.4568 (OUTLIER) cc_final: 0.3999 (t70) REVERT: C 282 TRP cc_start: 0.8649 (m100) cc_final: 0.7573 (m100) REVERT: C 304 ARG cc_start: 0.7113 (ptt-90) cc_final: 0.6579 (ptp90) REVERT: C 314 LEU cc_start: 0.5426 (OUTLIER) cc_final: 0.4611 (pt) REVERT: C 389 ARG cc_start: 0.7795 (OUTLIER) cc_final: 0.7432 (mtm110) REVERT: C 441 ARG cc_start: 0.8951 (ptm-80) cc_final: 0.8499 (ptm-80) REVERT: C 468 ASN cc_start: 0.9674 (m-40) cc_final: 0.9339 (p0) REVERT: C 471 ARG cc_start: 0.8798 (mpt-90) cc_final: 0.8226 (mtt-85) REVERT: C 472 SER cc_start: 0.9668 (t) cc_final: 0.9449 (p) REVERT: C 511 ARG cc_start: 0.9087 (tmt170) cc_final: 0.7315 (ttp80) REVERT: C 518 GLN cc_start: 0.9234 (mm110) cc_final: 0.8828 (mm110) REVERT: C 557 TYR cc_start: 0.8815 (m-10) cc_final: 0.8164 (m-10) REVERT: C 573 TYR cc_start: 0.8800 (OUTLIER) cc_final: 0.7901 (m-10) REVERT: C 577 GLN cc_start: 0.8718 (pm20) cc_final: 0.8465 (pm20) REVERT: C 583 LYS cc_start: 0.9238 (mttp) cc_final: 0.9001 (ptpp) REVERT: C 2197 GLU cc_start: 0.7765 (tp30) cc_final: 0.7304 (tp30) REVERT: C 2206 GLU cc_start: 0.7812 (OUTLIER) cc_final: 0.7580 (pm20) REVERT: C 2248 GLU cc_start: 0.9344 (OUTLIER) cc_final: 0.8871 (tm-30) REVERT: C 2256 TRP cc_start: 0.9314 (t-100) cc_final: 0.8782 (t60) REVERT: C 2277 SER cc_start: 0.8573 (p) cc_final: 0.8167 (t) REVERT: C 2293 PHE cc_start: 0.8899 (t80) cc_final: 0.8511 (t80) REVERT: C 2346 PHE cc_start: 0.8879 (OUTLIER) cc_final: 0.8506 (p90) REVERT: C 2364 ASN cc_start: 0.9232 (m110) cc_final: 0.8880 (p0) REVERT: C 2370 MET cc_start: 0.9108 (mmm) cc_final: 0.8630 (mmm) REVERT: C 2383 TYR cc_start: 0.8247 (t80) cc_final: 0.7750 (t80) REVERT: C 2391 GLU cc_start: 0.9560 (tp30) cc_final: 0.9129 (tp30) REVERT: C 2425 GLU cc_start: 0.9289 (tp30) cc_final: 0.8997 (tp30) REVERT: C 2460 TYR cc_start: 0.8189 (t80) cc_final: 0.7897 (t80) REVERT: C 2621 PHE cc_start: 0.8904 (m-10) cc_final: 0.8632 (m-10) REVERT: C 2622 ASP cc_start: 0.8028 (OUTLIER) cc_final: 0.7123 (t70) REVERT: C 2665 GLU cc_start: 0.9125 (tp30) cc_final: 0.8713 (tp30) REVERT: C 2669 GLU cc_start: 0.9090 (mp0) cc_final: 0.8890 (mp0) REVERT: C 2723 MET cc_start: 0.9635 (tmm) cc_final: 0.9288 (mpp) outliers start: 349 outliers final: 254 residues processed: 1449 average time/residue: 0.4729 time to fit residues: 1155.9913 Evaluate side-chains 1516 residues out of total 7860 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 297 poor density : 1219 time to evaluate : 4.465 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 15 CYS Chi-restraints excluded: chain B residue 28 SER Chi-restraints excluded: chain B residue 63 MET Chi-restraints excluded: chain B residue 64 ASN Chi-restraints excluded: chain B residue 67 SER Chi-restraints excluded: chain B residue 74 LYS Chi-restraints excluded: chain B residue 104 GLU Chi-restraints excluded: chain B residue 126 LEU Chi-restraints excluded: chain B residue 131 TYR Chi-restraints excluded: chain B residue 134 VAL Chi-restraints excluded: chain B residue 226 TRP Chi-restraints excluded: chain B residue 261 HIS Chi-restraints excluded: chain B residue 262 VAL Chi-restraints excluded: chain B residue 284 VAL Chi-restraints excluded: chain B residue 303 PHE Chi-restraints excluded: chain B residue 305 PHE Chi-restraints excluded: chain B residue 314 LEU Chi-restraints excluded: chain B residue 395 THR Chi-restraints excluded: chain B residue 430 PHE Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 459 LYS Chi-restraints excluded: chain B residue 460 LEU Chi-restraints excluded: chain B residue 498 VAL Chi-restraints excluded: chain B residue 509 LEU Chi-restraints excluded: chain B residue 516 LEU Chi-restraints excluded: chain B residue 517 LYS Chi-restraints excluded: chain B residue 571 GLN Chi-restraints excluded: chain B residue 577 GLN Chi-restraints excluded: chain B residue 2217 GLU Chi-restraints excluded: chain B residue 2226 ARG Chi-restraints excluded: chain B residue 2228 TYR Chi-restraints excluded: chain B residue 2240 ILE Chi-restraints excluded: chain B residue 2248 GLU Chi-restraints excluded: chain B residue 2249 ASP Chi-restraints excluded: chain B residue 2250 LEU Chi-restraints excluded: chain B residue 2275 PHE Chi-restraints excluded: chain B residue 2290 LEU Chi-restraints excluded: chain B residue 2337 ILE Chi-restraints excluded: chain B residue 2346 PHE Chi-restraints excluded: chain B residue 2350 LEU Chi-restraints excluded: chain B residue 2365 LYS Chi-restraints excluded: chain B residue 2387 VAL Chi-restraints excluded: chain B residue 2395 HIS Chi-restraints excluded: chain B residue 2397 LEU Chi-restraints excluded: chain B residue 2399 LEU Chi-restraints excluded: chain B residue 2414 SER Chi-restraints excluded: chain B residue 2418 PHE Chi-restraints excluded: chain B residue 2422 TYR Chi-restraints excluded: chain B residue 2452 VAL Chi-restraints excluded: chain B residue 2454 LEU Chi-restraints excluded: chain B residue 2462 PHE Chi-restraints excluded: chain B residue 2468 ILE Chi-restraints excluded: chain B residue 2531 LEU Chi-restraints excluded: chain B residue 2535 ILE Chi-restraints excluded: chain B residue 2539 LEU Chi-restraints excluded: chain B residue 2544 ARG Chi-restraints excluded: chain B residue 2566 ARG Chi-restraints excluded: chain B residue 2569 TYR Chi-restraints excluded: chain B residue 2571 LEU Chi-restraints excluded: chain B residue 2572 LEU Chi-restraints excluded: chain B residue 2578 ILE Chi-restraints excluded: chain B residue 2591 ASP Chi-restraints excluded: chain B residue 2593 PHE Chi-restraints excluded: chain B residue 2599 GLU Chi-restraints excluded: chain B residue 2609 THR Chi-restraints excluded: chain B residue 2619 ASP Chi-restraints excluded: chain B residue 2622 ASP Chi-restraints excluded: chain B residue 2631 HIS Chi-restraints excluded: chain B residue 2672 LEU Chi-restraints excluded: chain B residue 2684 VAL Chi-restraints excluded: chain B residue 2707 LYS Chi-restraints excluded: chain B residue 2721 ASP Chi-restraints excluded: chain B residue 2733 ILE Chi-restraints excluded: chain A residue 15 CYS Chi-restraints excluded: chain A residue 69 GLN Chi-restraints excluded: chain A residue 89 LEU Chi-restraints excluded: chain A residue 110 LEU Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 131 TYR Chi-restraints excluded: chain A residue 194 HIS Chi-restraints excluded: chain A residue 224 MET Chi-restraints excluded: chain A residue 226 TRP Chi-restraints excluded: chain A residue 235 LYS Chi-restraints excluded: chain A residue 262 VAL Chi-restraints excluded: chain A residue 276 THR Chi-restraints excluded: chain A residue 284 VAL Chi-restraints excluded: chain A residue 287 VAL Chi-restraints excluded: chain A residue 303 PHE Chi-restraints excluded: chain A residue 314 LEU Chi-restraints excluded: chain A residue 392 HIS Chi-restraints excluded: chain A residue 395 THR Chi-restraints excluded: chain A residue 430 PHE Chi-restraints excluded: chain A residue 443 LEU Chi-restraints excluded: chain A residue 450 SER Chi-restraints excluded: chain A residue 460 LEU Chi-restraints excluded: chain A residue 476 LEU Chi-restraints excluded: chain A residue 498 VAL Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 510 MET Chi-restraints excluded: chain A residue 516 LEU Chi-restraints excluded: chain A residue 571 GLN Chi-restraints excluded: chain A residue 573 TYR Chi-restraints excluded: chain A residue 577 GLN Chi-restraints excluded: chain A residue 2203 ARG Chi-restraints excluded: chain A residue 2228 TYR Chi-restraints excluded: chain A residue 2240 ILE Chi-restraints excluded: chain A residue 2248 GLU Chi-restraints excluded: chain A residue 2275 PHE Chi-restraints excluded: chain A residue 2290 LEU Chi-restraints excluded: chain A residue 2294 PHE Chi-restraints excluded: chain A residue 2346 PHE Chi-restraints excluded: chain A residue 2350 LEU Chi-restraints excluded: chain A residue 2357 LEU Chi-restraints excluded: chain A residue 2365 LYS Chi-restraints excluded: chain A residue 2369 LEU Chi-restraints excluded: chain A residue 2387 VAL Chi-restraints excluded: chain A residue 2395 HIS Chi-restraints excluded: chain A residue 2399 LEU Chi-restraints excluded: chain A residue 2414 SER Chi-restraints excluded: chain A residue 2418 PHE Chi-restraints excluded: chain A residue 2422 TYR Chi-restraints excluded: chain A residue 2430 VAL Chi-restraints excluded: chain A residue 2435 THR Chi-restraints excluded: chain A residue 2452 VAL Chi-restraints excluded: chain A residue 2457 ILE Chi-restraints excluded: chain A residue 2462 PHE Chi-restraints excluded: chain A residue 2535 ILE Chi-restraints excluded: chain A residue 2539 LEU Chi-restraints excluded: chain A residue 2544 ARG Chi-restraints excluded: chain A residue 2566 ARG Chi-restraints excluded: chain A residue 2569 TYR Chi-restraints excluded: chain A residue 2571 LEU Chi-restraints excluded: chain A residue 2572 LEU Chi-restraints excluded: chain A residue 2578 ILE Chi-restraints excluded: chain A residue 2586 PHE Chi-restraints excluded: chain A residue 2591 ASP Chi-restraints excluded: chain A residue 2593 PHE Chi-restraints excluded: chain A residue 2596 LEU Chi-restraints excluded: chain A residue 2622 ASP Chi-restraints excluded: chain A residue 2624 LYS Chi-restraints excluded: chain A residue 2626 VAL Chi-restraints excluded: chain A residue 2631 HIS Chi-restraints excluded: chain A residue 2672 LEU Chi-restraints excluded: chain A residue 2684 VAL Chi-restraints excluded: chain A residue 2721 ASP Chi-restraints excluded: chain A residue 2733 ILE Chi-restraints excluded: chain D residue 15 CYS Chi-restraints excluded: chain D residue 23 THR Chi-restraints excluded: chain D residue 28 SER Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 67 SER Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 131 TYR Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 194 HIS Chi-restraints excluded: chain D residue 218 TRP Chi-restraints excluded: chain D residue 221 VAL Chi-restraints excluded: chain D residue 226 TRP Chi-restraints excluded: chain D residue 261 HIS Chi-restraints excluded: chain D residue 262 VAL Chi-restraints excluded: chain D residue 284 VAL Chi-restraints excluded: chain D residue 287 VAL Chi-restraints excluded: chain D residue 303 PHE Chi-restraints excluded: chain D residue 314 LEU Chi-restraints excluded: chain D residue 358 VAL Chi-restraints excluded: chain D residue 392 HIS Chi-restraints excluded: chain D residue 395 THR Chi-restraints excluded: chain D residue 415 MET Chi-restraints excluded: chain D residue 430 PHE Chi-restraints excluded: chain D residue 433 VAL Chi-restraints excluded: chain D residue 443 LEU Chi-restraints excluded: chain D residue 450 SER Chi-restraints excluded: chain D residue 455 SER Chi-restraints excluded: chain D residue 460 LEU Chi-restraints excluded: chain D residue 476 LEU Chi-restraints excluded: chain D residue 494 VAL Chi-restraints excluded: chain D residue 498 VAL Chi-restraints excluded: chain D residue 499 PHE Chi-restraints excluded: chain D residue 509 LEU Chi-restraints excluded: chain D residue 570 ASN Chi-restraints excluded: chain D residue 2203 ARG Chi-restraints excluded: chain D residue 2206 GLU Chi-restraints excluded: chain D residue 2217 GLU Chi-restraints excluded: chain D residue 2226 ARG Chi-restraints excluded: chain D residue 2240 ILE Chi-restraints excluded: chain D residue 2248 GLU Chi-restraints excluded: chain D residue 2249 ASP Chi-restraints excluded: chain D residue 2268 TRP Chi-restraints excluded: chain D residue 2275 PHE Chi-restraints excluded: chain D residue 2283 LEU Chi-restraints excluded: chain D residue 2290 LEU Chi-restraints excluded: chain D residue 2346 PHE Chi-restraints excluded: chain D residue 2350 LEU Chi-restraints excluded: chain D residue 2365 LYS Chi-restraints excluded: chain D residue 2387 VAL Chi-restraints excluded: chain D residue 2399 LEU Chi-restraints excluded: chain D residue 2414 SER Chi-restraints excluded: chain D residue 2418 PHE Chi-restraints excluded: chain D residue 2419 ASP Chi-restraints excluded: chain D residue 2420 LEU Chi-restraints excluded: chain D residue 2452 VAL Chi-restraints excluded: chain D residue 2454 LEU Chi-restraints excluded: chain D residue 2462 PHE Chi-restraints excluded: chain D residue 2531 LEU Chi-restraints excluded: chain D residue 2535 ILE Chi-restraints excluded: chain D residue 2539 LEU Chi-restraints excluded: chain D residue 2566 ARG Chi-restraints excluded: chain D residue 2569 TYR Chi-restraints excluded: chain D residue 2572 LEU Chi-restraints excluded: chain D residue 2578 ILE Chi-restraints excluded: chain D residue 2585 ILE Chi-restraints excluded: chain D residue 2591 ASP Chi-restraints excluded: chain D residue 2593 PHE Chi-restraints excluded: chain D residue 2599 GLU Chi-restraints excluded: chain D residue 2616 LEU Chi-restraints excluded: chain D residue 2622 ASP Chi-restraints excluded: chain D residue 2624 LYS Chi-restraints excluded: chain D residue 2631 HIS Chi-restraints excluded: chain D residue 2672 LEU Chi-restraints excluded: chain D residue 2722 GLN Chi-restraints excluded: chain D residue 2733 ILE Chi-restraints excluded: chain C residue 63 MET Chi-restraints excluded: chain C residue 69 GLN Chi-restraints excluded: chain C residue 87 VAL Chi-restraints excluded: chain C residue 90 ASN Chi-restraints excluded: chain C residue 126 LEU Chi-restraints excluded: chain C residue 131 TYR Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 168 LYS Chi-restraints excluded: chain C residue 226 TRP Chi-restraints excluded: chain C residue 261 HIS Chi-restraints excluded: chain C residue 262 VAL Chi-restraints excluded: chain C residue 284 VAL Chi-restraints excluded: chain C residue 303 PHE Chi-restraints excluded: chain C residue 305 PHE Chi-restraints excluded: chain C residue 314 LEU Chi-restraints excluded: chain C residue 389 ARG Chi-restraints excluded: chain C residue 392 HIS Chi-restraints excluded: chain C residue 395 THR Chi-restraints excluded: chain C residue 415 MET Chi-restraints excluded: chain C residue 430 PHE Chi-restraints excluded: chain C residue 443 LEU Chi-restraints excluded: chain C residue 455 SER Chi-restraints excluded: chain C residue 460 LEU Chi-restraints excluded: chain C residue 482 TYR Chi-restraints excluded: chain C residue 494 VAL Chi-restraints excluded: chain C residue 498 VAL Chi-restraints excluded: chain C residue 573 TYR Chi-restraints excluded: chain C residue 2187 GLU Chi-restraints excluded: chain C residue 2188 PHE Chi-restraints excluded: chain C residue 2189 TYR Chi-restraints excluded: chain C residue 2206 GLU Chi-restraints excluded: chain C residue 2228 TYR Chi-restraints excluded: chain C residue 2240 ILE Chi-restraints excluded: chain C residue 2248 GLU Chi-restraints excluded: chain C residue 2249 ASP Chi-restraints excluded: chain C residue 2268 TRP Chi-restraints excluded: chain C residue 2275 PHE Chi-restraints excluded: chain C residue 2290 LEU Chi-restraints excluded: chain C residue 2294 PHE Chi-restraints excluded: chain C residue 2337 ILE Chi-restraints excluded: chain C residue 2346 PHE Chi-restraints excluded: chain C residue 2350 LEU Chi-restraints excluded: chain C residue 2365 LYS Chi-restraints excluded: chain C residue 2369 LEU Chi-restraints excluded: chain C residue 2387 VAL Chi-restraints excluded: chain C residue 2399 LEU Chi-restraints excluded: chain C residue 2414 SER Chi-restraints excluded: chain C residue 2418 PHE Chi-restraints excluded: chain C residue 2419 ASP Chi-restraints excluded: chain C residue 2420 LEU Chi-restraints excluded: chain C residue 2422 TYR Chi-restraints excluded: chain C residue 2452 VAL Chi-restraints excluded: chain C residue 2462 PHE Chi-restraints excluded: chain C residue 2468 ILE Chi-restraints excluded: chain C residue 2531 LEU Chi-restraints excluded: chain C residue 2535 ILE Chi-restraints excluded: chain C residue 2539 LEU Chi-restraints excluded: chain C residue 2545 SER Chi-restraints excluded: chain C residue 2553 LEU Chi-restraints excluded: chain C residue 2566 ARG Chi-restraints excluded: chain C residue 2569 TYR Chi-restraints excluded: chain C residue 2572 LEU Chi-restraints excluded: chain C residue 2578 ILE Chi-restraints excluded: chain C residue 2586 PHE Chi-restraints excluded: chain C residue 2591 ASP Chi-restraints excluded: chain C residue 2593 PHE Chi-restraints excluded: chain C residue 2596 LEU Chi-restraints excluded: chain C residue 2622 ASP Chi-restraints excluded: chain C residue 2624 LYS Chi-restraints excluded: chain C residue 2626 VAL Chi-restraints excluded: chain C residue 2631 HIS Chi-restraints excluded: chain C residue 2672 LEU Chi-restraints excluded: chain C residue 2684 VAL Chi-restraints excluded: chain C residue 2721 ASP Chi-restraints excluded: chain C residue 2733 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 868 random chunks: chunk 511 optimal weight: 0.9980 chunk 824 optimal weight: 1.9990 chunk 503 optimal weight: 50.0000 chunk 391 optimal weight: 0.0670 chunk 573 optimal weight: 30.0000 chunk 864 optimal weight: 10.0000 chunk 795 optimal weight: 20.0000 chunk 688 optimal weight: 20.0000 chunk 71 optimal weight: 40.0000 chunk 531 optimal weight: 9.9990 chunk 422 optimal weight: 0.3980 overall best weight: 2.6922 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2288 ASN ** A2395 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2711 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 261 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 392 HIS ** D 524 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D2623 ASN C 260 GLN ** C 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7135 moved from start: 0.6479 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 52020 Z= 0.222 Angle : 0.876 17.972 68312 Z= 0.437 Chirality : 0.054 0.364 5124 Planarity : 0.004 0.062 10340 Dihedral : 7.181 83.016 9109 Min Nonbonded Distance : 2.416 Molprobity Statistics. All-atom Clashscore : 16.51 Ramachandran Plot: Outliers : 0.36 % Allowed : 10.17 % Favored : 89.47 % Rotamer: Outliers : 8.66 % Allowed : 38.68 % Favored : 52.66 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.27 % 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: -0.17 (0.10), residues: 8528 helix: 1.84 (0.08), residues: 5176 sheet: -2.00 (0.31), residues: 232 loop : -3.63 (0.09), residues: 3120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.139 0.003 TRP C2276 HIS 0.016 0.002 HIS D 392 PHE 0.063 0.003 PHE B2368 TYR 0.021 0.002 TYR D 66 ARG 0.020 0.001 ARG C2271 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17056 Ramachandran restraints generated. 8528 Oldfield, 0 Emsley, 8528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1541 residues out of total 7860 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 319 poor density : 1222 time to evaluate : 4.523 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 1 MET cc_start: -0.1720 (ttp) cc_final: -0.2336 (mtp) REVERT: B 5 MET cc_start: -0.1006 (mmt) cc_final: -0.1302 (mmt) REVERT: B 20 GLU cc_start: 0.9593 (tm-30) cc_final: 0.9327 (tm-30) REVERT: B 116 GLN cc_start: 0.9313 (mp10) cc_final: 0.8812 (mm-40) REVERT: B 136 LYS cc_start: 0.8954 (mtmt) cc_final: 0.8735 (mmmt) REVERT: B 142 LEU cc_start: 0.8671 (mt) cc_final: 0.8426 (mp) REVERT: B 225 LYS cc_start: 0.8461 (pttp) cc_final: 0.8155 (ptmm) REVERT: B 229 ASN cc_start: 0.8775 (m110) cc_final: 0.8093 (m110) REVERT: B 235 LYS cc_start: 0.8787 (ptpt) cc_final: 0.8382 (ptpt) REVERT: B 282 TRP cc_start: 0.8638 (m100) cc_final: 0.7560 (m100) REVERT: B 286 VAL cc_start: 0.9487 (t) cc_final: 0.9259 (t) REVERT: B 303 PHE cc_start: 0.8813 (OUTLIER) cc_final: 0.8284 (m-10) REVERT: B 400 HIS cc_start: 0.9114 (p90) cc_final: 0.8632 (p-80) REVERT: B 409 GLU cc_start: 0.5432 (OUTLIER) cc_final: 0.4778 (mp0) REVERT: B 415 MET cc_start: 0.4323 (mmm) cc_final: 0.2973 (mmm) REVERT: B 459 LYS cc_start: 0.9306 (OUTLIER) cc_final: 0.8983 (pttt) REVERT: B 468 ASN cc_start: 0.9708 (m-40) cc_final: 0.9068 (p0) REVERT: B 471 ARG cc_start: 0.8721 (mpt-90) cc_final: 0.8295 (mtt180) REVERT: B 507 GLN cc_start: 0.8989 (mp10) cc_final: 0.8760 (mp10) REVERT: B 511 ARG cc_start: 0.8960 (tmt170) cc_final: 0.8041 (ttp80) REVERT: B 517 LYS cc_start: 0.9281 (OUTLIER) cc_final: 0.8797 (mppt) REVERT: B 518 GLN cc_start: 0.9286 (mm110) cc_final: 0.8983 (mm-40) REVERT: B 520 PHE cc_start: 0.8936 (p90) cc_final: 0.8661 (p90) REVERT: B 557 TYR cc_start: 0.8880 (m-10) cc_final: 0.8401 (m-10) REVERT: B 562 HIS cc_start: 0.9118 (m-70) cc_final: 0.8448 (m-70) REVERT: B 564 GLN cc_start: 0.8590 (tp-100) cc_final: 0.8251 (tp-100) REVERT: B 573 TYR cc_start: 0.8495 (m-80) cc_final: 0.7930 (m-80) REVERT: B 2195 GLN cc_start: 0.8019 (mt0) cc_final: 0.7709 (mp10) REVERT: B 2197 GLU cc_start: 0.7515 (tp30) cc_final: 0.7251 (tp30) REVERT: B 2203 ARG cc_start: 0.8950 (ptp90) cc_final: 0.8686 (mpp-170) REVERT: B 2217 GLU cc_start: 0.7458 (OUTLIER) cc_final: 0.7057 (pt0) REVERT: B 2226 ARG cc_start: 0.9092 (OUTLIER) cc_final: 0.8746 (tpp80) REVERT: B 2228 TYR cc_start: 0.7534 (OUTLIER) cc_final: 0.7020 (m-80) REVERT: B 2248 GLU cc_start: 0.9376 (OUTLIER) cc_final: 0.8964 (tm-30) REVERT: B 2279 ILE cc_start: 0.9491 (tt) cc_final: 0.9151 (pt) REVERT: B 2293 PHE cc_start: 0.9033 (t80) cc_final: 0.8494 (t80) REVERT: B 2346 PHE cc_start: 0.8859 (OUTLIER) cc_final: 0.8541 (p90) REVERT: B 2370 MET cc_start: 0.9156 (mmm) cc_final: 0.8608 (mmm) REVERT: B 2383 TYR cc_start: 0.8360 (t80) cc_final: 0.8063 (t80) REVERT: B 2422 TYR cc_start: 0.6509 (OUTLIER) cc_final: 0.5882 (t80) REVERT: B 2460 TYR cc_start: 0.8928 (t80) cc_final: 0.8328 (t80) REVERT: B 2462 PHE cc_start: 0.9212 (OUTLIER) cc_final: 0.8678 (t80) REVERT: B 2619 ASP cc_start: 0.8126 (OUTLIER) cc_final: 0.7659 (t0) REVERT: B 2621 PHE cc_start: 0.9015 (m-10) cc_final: 0.8753 (m-10) REVERT: B 2622 ASP cc_start: 0.8007 (OUTLIER) cc_final: 0.7225 (t70) REVERT: B 2623 ASN cc_start: 0.8198 (m-40) cc_final: 0.7832 (m-40) REVERT: B 2665 GLU cc_start: 0.9391 (tt0) cc_final: 0.8535 (tp30) REVERT: B 2666 MET cc_start: 0.9102 (tmm) cc_final: 0.8768 (tmm) REVERT: B 2669 GLU cc_start: 0.9178 (mp0) cc_final: 0.8369 (mp0) REVERT: B 2720 LYS cc_start: 0.9156 (tppt) cc_final: 0.8660 (pptt) REVERT: B 2723 MET cc_start: 0.9434 (ptp) cc_final: 0.9230 (pmm) REVERT: B 2725 GLU cc_start: 0.9180 (tm-30) cc_final: 0.8749 (pt0) REVERT: B 2727 ARG cc_start: 0.9572 (tpt90) cc_final: 0.9224 (tpt90) REVERT: A 1 MET cc_start: -0.1756 (ttp) cc_final: -0.3096 (mmm) REVERT: A 5 MET cc_start: -0.1458 (mmt) cc_final: -0.2463 (mmt) REVERT: A 13 ASP cc_start: 0.7639 (t70) cc_final: 0.6606 (t70) REVERT: A 20 GLU cc_start: 0.9579 (tm-30) cc_final: 0.9306 (tm-30) REVERT: A 55 ASP cc_start: 0.8915 (m-30) cc_final: 0.8669 (t0) REVERT: A 63 MET cc_start: 0.9036 (ttt) cc_final: 0.8646 (tpp) REVERT: A 116 GLN cc_start: 0.9319 (mp10) cc_final: 0.8825 (mm-40) REVERT: A 136 LYS cc_start: 0.8859 (mtmt) cc_final: 0.8648 (mmmt) REVERT: A 168 LYS cc_start: 0.9444 (mppt) cc_final: 0.9009 (ptpp) REVERT: A 241 ARG cc_start: 0.8283 (mtp180) cc_final: 0.8044 (mtp180) REVERT: A 282 TRP cc_start: 0.8491 (m100) cc_final: 0.7732 (m100) REVERT: A 303 PHE cc_start: 0.8796 (OUTLIER) cc_final: 0.8236 (m-10) REVERT: A 415 MET cc_start: 0.5900 (mmm) cc_final: 0.4412 (mmm) REVERT: A 418 ILE cc_start: 0.9197 (tp) cc_final: 0.8953 (mt) REVERT: A 441 ARG cc_start: 0.8934 (ptp-170) cc_final: 0.8644 (ptm-80) REVERT: A 468 ASN cc_start: 0.9630 (m-40) cc_final: 0.9268 (t0) REVERT: A 471 ARG cc_start: 0.8704 (mpt-90) cc_final: 0.8187 (mtt-85) REVERT: A 477 LEU cc_start: 0.9882 (mt) cc_final: 0.9594 (tp) REVERT: A 511 ARG cc_start: 0.9178 (tmt170) cc_final: 0.8460 (ttp80) REVERT: A 516 LEU cc_start: 0.9296 (OUTLIER) cc_final: 0.8987 (mt) REVERT: A 517 LYS cc_start: 0.9349 (OUTLIER) cc_final: 0.9125 (mtmt) REVERT: A 518 GLN cc_start: 0.9343 (mm110) cc_final: 0.9009 (mm-40) REVERT: A 524 GLN cc_start: 0.9316 (tm-30) cc_final: 0.9067 (tm-30) REVERT: A 539 GLU cc_start: 0.9383 (mp0) cc_final: 0.8953 (pm20) REVERT: A 557 TYR cc_start: 0.8851 (m-10) cc_final: 0.8440 (m-10) REVERT: A 562 HIS cc_start: 0.8920 (m-70) cc_final: 0.8580 (m90) REVERT: A 570 ASN cc_start: 0.7616 (p0) cc_final: 0.6847 (p0) REVERT: A 571 GLN cc_start: 0.8916 (OUTLIER) cc_final: 0.8677 (mm110) REVERT: A 573 TYR cc_start: 0.9187 (OUTLIER) cc_final: 0.8711 (t80) REVERT: A 577 GLN cc_start: 0.8705 (OUTLIER) cc_final: 0.8370 (pm20) REVERT: A 2195 GLN cc_start: 0.7689 (mp10) cc_final: 0.7459 (mp10) REVERT: A 2207 GLN cc_start: 0.7991 (pm20) cc_final: 0.7533 (pm20) REVERT: A 2228 TYR cc_start: 0.7643 (OUTLIER) cc_final: 0.7210 (m-80) REVERT: A 2248 GLU cc_start: 0.9327 (OUTLIER) cc_final: 0.8879 (tm-30) REVERT: A 2256 TRP cc_start: 0.9247 (t-100) cc_final: 0.8831 (t60) REVERT: A 2267 TYR cc_start: 0.9233 (t80) cc_final: 0.9022 (m-80) REVERT: A 2293 PHE cc_start: 0.8861 (t80) cc_final: 0.8421 (t80) REVERT: A 2346 PHE cc_start: 0.8891 (OUTLIER) cc_final: 0.8565 (p90) REVERT: A 2364 ASN cc_start: 0.9236 (m110) cc_final: 0.8865 (p0) REVERT: A 2370 MET cc_start: 0.8920 (mmm) cc_final: 0.8450 (mmm) REVERT: A 2383 TYR cc_start: 0.8387 (t80) cc_final: 0.7906 (t80) REVERT: A 2422 TYR cc_start: 0.6389 (OUTLIER) cc_final: 0.5719 (t80) REVERT: A 2460 TYR cc_start: 0.8901 (t80) cc_final: 0.8248 (t80) REVERT: A 2462 PHE cc_start: 0.9130 (OUTLIER) cc_final: 0.8575 (t80) REVERT: A 2532 LEU cc_start: 0.8064 (pp) cc_final: 0.7498 (tt) REVERT: A 2601 GLN cc_start: 0.8972 (pp30) cc_final: 0.8629 (pp30) REVERT: A 2665 GLU cc_start: 0.9334 (tp30) cc_final: 0.8457 (tp30) REVERT: A 2669 GLU cc_start: 0.9188 (mp0) cc_final: 0.8382 (mp0) REVERT: A 2720 LYS cc_start: 0.9190 (tppt) cc_final: 0.8685 (pptt) REVERT: A 2723 MET cc_start: 0.9195 (ptp) cc_final: 0.8826 (ptp) REVERT: A 2725 GLU cc_start: 0.9189 (tm-30) cc_final: 0.8784 (mt-10) REVERT: D 1 MET cc_start: -0.0669 (ttp) cc_final: -0.1760 (mtp) REVERT: D 5 MET cc_start: -0.1130 (mmt) cc_final: -0.1457 (mmt) REVERT: D 13 ASP cc_start: 0.7757 (t70) cc_final: 0.7058 (t70) REVERT: D 20 GLU cc_start: 0.9512 (tm-30) cc_final: 0.9146 (tm-30) REVERT: D 63 MET cc_start: 0.8412 (OUTLIER) cc_final: 0.7919 (ppp) REVERT: D 110 LEU cc_start: 0.8660 (OUTLIER) cc_final: 0.7989 (mp) REVERT: D 116 GLN cc_start: 0.9298 (mp10) cc_final: 0.8923 (mm-40) REVERT: D 218 TRP cc_start: 0.7333 (OUTLIER) cc_final: 0.6899 (m-10) REVERT: D 229 ASN cc_start: 0.8323 (m110) cc_final: 0.8015 (m-40) REVERT: D 238 ASP cc_start: 0.8518 (m-30) cc_final: 0.8313 (m-30) REVERT: D 241 ARG cc_start: 0.8321 (mtp180) cc_final: 0.8033 (mtp180) REVERT: D 261 HIS cc_start: 0.4021 (OUTLIER) cc_final: 0.3689 (t70) REVERT: D 282 TRP cc_start: 0.8748 (m100) cc_final: 0.7675 (m100) REVERT: D 314 LEU cc_start: 0.6129 (OUTLIER) cc_final: 0.5393 (pt) REVERT: D 400 HIS cc_start: 0.9181 (p90) cc_final: 0.8248 (p90) REVERT: D 415 MET cc_start: 0.4423 (OUTLIER) cc_final: 0.3677 (tpt) REVERT: D 441 ARG cc_start: 0.8889 (ptm-80) cc_final: 0.8594 (ptm-80) REVERT: D 468 ASN cc_start: 0.9564 (m-40) cc_final: 0.8950 (p0) REVERT: D 471 ARG cc_start: 0.8751 (mpt-90) cc_final: 0.8377 (mtt180) REVERT: D 477 LEU cc_start: 0.9878 (mt) cc_final: 0.9572 (tt) REVERT: D 511 ARG cc_start: 0.9283 (tmt170) cc_final: 0.8615 (ttp80) REVERT: D 518 GLN cc_start: 0.9302 (mm110) cc_final: 0.9007 (mm-40) REVERT: D 520 PHE cc_start: 0.9120 (p90) cc_final: 0.8702 (p90) REVERT: D 539 GLU cc_start: 0.9404 (mp0) cc_final: 0.9157 (pm20) REVERT: D 557 TYR cc_start: 0.8816 (m-10) cc_final: 0.8383 (m-10) REVERT: D 558 ARG cc_start: 0.8504 (mtt180) cc_final: 0.7952 (mtt180) REVERT: D 573 TYR cc_start: 0.9030 (OUTLIER) cc_final: 0.8497 (t80) REVERT: D 576 LYS cc_start: 0.8987 (mmtm) cc_final: 0.8693 (mppt) REVERT: D 583 LYS cc_start: 0.9154 (mttp) cc_final: 0.8897 (pttt) REVERT: D 2195 GLN cc_start: 0.7925 (mt0) cc_final: 0.7639 (mp10) REVERT: D 2197 GLU cc_start: 0.7379 (tp30) cc_final: 0.6903 (tp30) REVERT: D 2207 GLN cc_start: 0.8449 (pm20) cc_final: 0.8098 (pm20) REVERT: D 2226 ARG cc_start: 0.9182 (OUTLIER) cc_final: 0.8783 (tpp80) REVERT: D 2248 GLU cc_start: 0.9292 (tt0) cc_final: 0.8813 (tm-30) REVERT: D 2267 TYR cc_start: 0.9164 (t80) cc_final: 0.8921 (m-80) REVERT: D 2277 SER cc_start: 0.8484 (p) cc_final: 0.8103 (t) REVERT: D 2293 PHE cc_start: 0.8989 (t80) cc_final: 0.8380 (t80) REVERT: D 2346 PHE cc_start: 0.8970 (OUTLIER) cc_final: 0.8717 (p90) REVERT: D 2370 MET cc_start: 0.8868 (mmm) cc_final: 0.8441 (mmm) REVERT: D 2383 TYR cc_start: 0.8417 (t80) cc_final: 0.7894 (t80) REVERT: D 2425 GLU cc_start: 0.9308 (tp30) cc_final: 0.8983 (tp30) REVERT: D 2460 TYR cc_start: 0.8136 (t80) cc_final: 0.7738 (t80) REVERT: D 2576 MET cc_start: 0.7837 (mmp) cc_final: 0.7470 (mmt) REVERT: D 2597 ARG cc_start: 0.8668 (ttp80) cc_final: 0.8414 (tmm-80) REVERT: D 2601 GLN cc_start: 0.9164 (pp30) cc_final: 0.8822 (pp30) REVERT: D 2621 PHE cc_start: 0.8911 (m-10) cc_final: 0.8624 (m-10) REVERT: D 2622 ASP cc_start: 0.7817 (OUTLIER) cc_final: 0.6812 (t70) REVERT: D 2624 LYS cc_start: 0.7928 (OUTLIER) cc_final: 0.7607 (mmmt) REVERT: D 2665 GLU cc_start: 0.9132 (tp30) cc_final: 0.8866 (tp30) REVERT: D 2666 MET cc_start: 0.9310 (tmm) cc_final: 0.8936 (tmm) REVERT: D 2723 MET cc_start: 0.9412 (ptp) cc_final: 0.9208 (mpp) REVERT: D 2725 GLU cc_start: 0.9255 (tm-30) cc_final: 0.8920 (mt-10) REVERT: C 1 MET cc_start: -0.0342 (ttp) cc_final: -0.1587 (mtp) REVERT: C 5 MET cc_start: -0.1045 (mmt) cc_final: -0.1347 (mmt) REVERT: C 13 ASP cc_start: 0.7332 (t70) cc_final: 0.5984 (t70) REVERT: C 20 GLU cc_start: 0.9506 (tm-30) cc_final: 0.9250 (pp20) REVERT: C 106 GLU cc_start: 0.9652 (tp30) cc_final: 0.9436 (mm-30) REVERT: C 116 GLN cc_start: 0.9275 (mp10) cc_final: 0.8981 (mm-40) REVERT: C 218 TRP cc_start: 0.7947 (m-10) cc_final: 0.7209 (m-10) REVERT: C 235 LYS cc_start: 0.8701 (ptpt) cc_final: 0.8188 (ptpt) REVERT: C 282 TRP cc_start: 0.8690 (m100) cc_final: 0.7584 (m100) REVERT: C 314 LEU cc_start: 0.5379 (OUTLIER) cc_final: 0.4561 (pt) REVERT: C 420 THR cc_start: 0.7996 (p) cc_final: 0.7724 (t) REVERT: C 441 ARG cc_start: 0.8935 (ptm-80) cc_final: 0.8556 (ptm-80) REVERT: C 468 ASN cc_start: 0.9670 (m-40) cc_final: 0.9004 (p0) REVERT: C 471 ARG cc_start: 0.8704 (mpt-90) cc_final: 0.8319 (mtt180) REVERT: C 511 ARG cc_start: 0.9097 (tmt170) cc_final: 0.8347 (ttp80) REVERT: C 517 LYS cc_start: 0.9365 (OUTLIER) cc_final: 0.9023 (mppt) REVERT: C 518 GLN cc_start: 0.9321 (mm110) cc_final: 0.8832 (mm110) REVERT: C 557 TYR cc_start: 0.8828 (m-10) cc_final: 0.8156 (m-10) REVERT: C 571 GLN cc_start: 0.9181 (OUTLIER) cc_final: 0.8827 (mp10) REVERT: C 576 LYS cc_start: 0.9020 (mmtm) cc_final: 0.8692 (mmtt) REVERT: C 577 GLN cc_start: 0.8709 (pm20) cc_final: 0.8509 (pm20) REVERT: C 2197 GLU cc_start: 0.7653 (tp30) cc_final: 0.7305 (tp30) REVERT: C 2207 GLN cc_start: 0.8368 (pm20) cc_final: 0.7853 (pm20) REVERT: C 2228 TYR cc_start: 0.7570 (OUTLIER) cc_final: 0.6510 (m-80) REVERT: C 2248 GLU cc_start: 0.9336 (OUTLIER) cc_final: 0.8862 (tm-30) REVERT: C 2293 PHE cc_start: 0.8866 (t80) cc_final: 0.8400 (t80) REVERT: C 2346 PHE cc_start: 0.8882 (OUTLIER) cc_final: 0.8529 (p90) REVERT: C 2369 LEU cc_start: 0.9233 (OUTLIER) cc_final: 0.8985 (pp) REVERT: C 2370 MET cc_start: 0.9107 (mmm) cc_final: 0.8352 (mmm) REVERT: C 2383 TYR cc_start: 0.8211 (t80) cc_final: 0.7564 (t80) REVERT: C 2391 GLU cc_start: 0.9561 (tp30) cc_final: 0.9238 (tp30) REVERT: C 2425 GLU cc_start: 0.9315 (tp30) cc_final: 0.9055 (tp30) REVERT: C 2460 TYR cc_start: 0.8197 (t80) cc_final: 0.7917 (t80) REVERT: C 2463 PHE cc_start: 0.8982 (m-80) cc_final: 0.8781 (m-80) REVERT: C 2544 ARG cc_start: 0.8767 (OUTLIER) cc_final: 0.8304 (mtm-85) REVERT: C 2601 GLN cc_start: 0.9027 (pp30) cc_final: 0.8700 (pp30) REVERT: C 2621 PHE cc_start: 0.8914 (m-10) cc_final: 0.8588 (m-10) REVERT: C 2622 ASP cc_start: 0.8095 (OUTLIER) cc_final: 0.7170 (t70) REVERT: C 2641 TYR cc_start: 0.7593 (m-80) cc_final: 0.6975 (m-80) REVERT: C 2656 TYR cc_start: 0.7967 (m-10) cc_final: 0.7748 (m-80) REVERT: C 2665 GLU cc_start: 0.9121 (tp30) cc_final: 0.8700 (tp30) REVERT: C 2723 MET cc_start: 0.9615 (tmm) cc_final: 0.9301 (mpp) REVERT: C 2727 ARG cc_start: 0.9577 (tpt90) cc_final: 0.9294 (tpm170) outliers start: 319 outliers final: 247 residues processed: 1389 average time/residue: 0.4715 time to fit residues: 1110.2961 Evaluate side-chains 1480 residues out of total 7860 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 291 poor density : 1189 time to evaluate : 4.498 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 15 CYS Chi-restraints excluded: chain B residue 28 SER Chi-restraints excluded: chain B residue 74 LYS Chi-restraints excluded: chain B residue 104 GLU Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 126 LEU Chi-restraints excluded: chain B residue 131 TYR Chi-restraints excluded: chain B residue 134 VAL Chi-restraints excluded: chain B residue 226 TRP Chi-restraints excluded: chain B residue 284 VAL Chi-restraints excluded: chain B residue 303 PHE Chi-restraints excluded: chain B residue 305 PHE Chi-restraints excluded: chain B residue 314 LEU Chi-restraints excluded: chain B residue 358 VAL Chi-restraints excluded: chain B residue 395 THR Chi-restraints excluded: chain B residue 409 GLU Chi-restraints excluded: chain B residue 430 PHE Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 459 LYS Chi-restraints excluded: chain B residue 460 LEU Chi-restraints excluded: chain B residue 494 VAL Chi-restraints excluded: chain B residue 498 VAL Chi-restraints excluded: chain B residue 509 LEU Chi-restraints excluded: chain B residue 517 LYS Chi-restraints excluded: chain B residue 571 GLN Chi-restraints excluded: chain B residue 2217 GLU Chi-restraints excluded: chain B residue 2226 ARG Chi-restraints excluded: chain B residue 2228 TYR Chi-restraints excluded: chain B residue 2240 ILE Chi-restraints excluded: chain B residue 2248 GLU Chi-restraints excluded: chain B residue 2249 ASP Chi-restraints excluded: chain B residue 2250 LEU Chi-restraints excluded: chain B residue 2275 PHE Chi-restraints excluded: chain B residue 2290 LEU Chi-restraints excluded: chain B residue 2337 ILE Chi-restraints excluded: chain B residue 2346 PHE Chi-restraints excluded: chain B residue 2350 LEU Chi-restraints excluded: chain B residue 2365 LYS Chi-restraints excluded: chain B residue 2387 VAL Chi-restraints excluded: chain B residue 2395 HIS Chi-restraints excluded: chain B residue 2397 LEU Chi-restraints excluded: chain B residue 2399 LEU Chi-restraints excluded: chain B residue 2414 SER Chi-restraints excluded: chain B residue 2418 PHE Chi-restraints excluded: chain B residue 2422 TYR Chi-restraints excluded: chain B residue 2452 VAL Chi-restraints excluded: chain B residue 2454 LEU Chi-restraints excluded: chain B residue 2462 PHE Chi-restraints excluded: chain B residue 2531 LEU Chi-restraints excluded: chain B residue 2535 ILE Chi-restraints excluded: chain B residue 2539 LEU Chi-restraints excluded: chain B residue 2544 ARG Chi-restraints excluded: chain B residue 2566 ARG Chi-restraints excluded: chain B residue 2569 TYR Chi-restraints excluded: chain B residue 2571 LEU Chi-restraints excluded: chain B residue 2572 LEU Chi-restraints excluded: chain B residue 2578 ILE Chi-restraints excluded: chain B residue 2591 ASP Chi-restraints excluded: chain B residue 2593 PHE Chi-restraints excluded: chain B residue 2599 GLU Chi-restraints excluded: chain B residue 2609 THR Chi-restraints excluded: chain B residue 2619 ASP Chi-restraints excluded: chain B residue 2622 ASP Chi-restraints excluded: chain B residue 2631 HIS Chi-restraints excluded: chain B residue 2672 LEU Chi-restraints excluded: chain B residue 2684 VAL Chi-restraints excluded: chain B residue 2707 LYS Chi-restraints excluded: chain B residue 2721 ASP Chi-restraints excluded: chain B residue 2733 ILE Chi-restraints excluded: chain A residue 15 CYS Chi-restraints excluded: chain A residue 74 LYS Chi-restraints excluded: chain A residue 110 LEU Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 131 TYR Chi-restraints excluded: chain A residue 176 VAL Chi-restraints excluded: chain A residue 194 HIS Chi-restraints excluded: chain A residue 224 MET Chi-restraints excluded: chain A residue 226 TRP Chi-restraints excluded: chain A residue 276 THR Chi-restraints excluded: chain A residue 284 VAL Chi-restraints excluded: chain A residue 287 VAL Chi-restraints excluded: chain A residue 303 PHE Chi-restraints excluded: chain A residue 305 PHE Chi-restraints excluded: chain A residue 314 LEU Chi-restraints excluded: chain A residue 358 VAL Chi-restraints excluded: chain A residue 392 HIS Chi-restraints excluded: chain A residue 395 THR Chi-restraints excluded: chain A residue 430 PHE Chi-restraints excluded: chain A residue 443 LEU Chi-restraints excluded: chain A residue 450 SER Chi-restraints excluded: chain A residue 460 LEU Chi-restraints excluded: chain A residue 476 LEU Chi-restraints excluded: chain A residue 494 VAL Chi-restraints excluded: chain A residue 498 VAL Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 510 MET Chi-restraints excluded: chain A residue 516 LEU Chi-restraints excluded: chain A residue 517 LYS Chi-restraints excluded: chain A residue 571 GLN Chi-restraints excluded: chain A residue 573 TYR Chi-restraints excluded: chain A residue 577 GLN Chi-restraints excluded: chain A residue 2203 ARG Chi-restraints excluded: chain A residue 2228 TYR Chi-restraints excluded: chain A residue 2240 ILE Chi-restraints excluded: chain A residue 2248 GLU Chi-restraints excluded: chain A residue 2275 PHE Chi-restraints excluded: chain A residue 2290 LEU Chi-restraints excluded: chain A residue 2294 PHE Chi-restraints excluded: chain A residue 2346 PHE Chi-restraints excluded: chain A residue 2350 LEU Chi-restraints excluded: chain A residue 2357 LEU Chi-restraints excluded: chain A residue 2365 LYS Chi-restraints excluded: chain A residue 2369 LEU Chi-restraints excluded: chain A residue 2387 VAL Chi-restraints excluded: chain A residue 2399 LEU Chi-restraints excluded: chain A residue 2414 SER Chi-restraints excluded: chain A residue 2418 PHE Chi-restraints excluded: chain A residue 2422 TYR Chi-restraints excluded: chain A residue 2430 VAL Chi-restraints excluded: chain A residue 2435 THR Chi-restraints excluded: chain A residue 2452 VAL Chi-restraints excluded: chain A residue 2454 LEU Chi-restraints excluded: chain A residue 2457 ILE Chi-restraints excluded: chain A residue 2462 PHE Chi-restraints excluded: chain A residue 2535 ILE Chi-restraints excluded: chain A residue 2539 LEU Chi-restraints excluded: chain A residue 2544 ARG Chi-restraints excluded: chain A residue 2566 ARG Chi-restraints excluded: chain A residue 2569 TYR Chi-restraints excluded: chain A residue 2571 LEU Chi-restraints excluded: chain A residue 2572 LEU Chi-restraints excluded: chain A residue 2578 ILE Chi-restraints excluded: chain A residue 2586 PHE Chi-restraints excluded: chain A residue 2591 ASP Chi-restraints excluded: chain A residue 2593 PHE Chi-restraints excluded: chain A residue 2596 LEU Chi-restraints excluded: chain A residue 2624 LYS Chi-restraints excluded: chain A residue 2626 VAL Chi-restraints excluded: chain A residue 2631 HIS Chi-restraints excluded: chain A residue 2672 LEU Chi-restraints excluded: chain A residue 2684 VAL Chi-restraints excluded: chain A residue 2721 ASP Chi-restraints excluded: chain A residue 2733 ILE Chi-restraints excluded: chain D residue 15 CYS Chi-restraints excluded: chain D residue 28 SER Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 67 SER Chi-restraints excluded: chain D residue 74 LYS Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 126 LEU Chi-restraints excluded: chain D residue 131 TYR Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 194 HIS Chi-restraints excluded: chain D residue 218 TRP Chi-restraints excluded: chain D residue 221 VAL Chi-restraints excluded: chain D residue 226 TRP Chi-restraints excluded: chain D residue 261 HIS Chi-restraints excluded: chain D residue 262 VAL Chi-restraints excluded: chain D residue 284 VAL Chi-restraints excluded: chain D residue 287 VAL Chi-restraints excluded: chain D residue 303 PHE Chi-restraints excluded: chain D residue 314 LEU Chi-restraints excluded: chain D residue 358 VAL Chi-restraints excluded: chain D residue 395 THR Chi-restraints excluded: chain D residue 415 MET Chi-restraints excluded: chain D residue 430 PHE Chi-restraints excluded: chain D residue 433 VAL Chi-restraints excluded: chain D residue 443 LEU Chi-restraints excluded: chain D residue 450 SER Chi-restraints excluded: chain D residue 455 SER Chi-restraints excluded: chain D residue 460 LEU Chi-restraints excluded: chain D residue 476 LEU Chi-restraints excluded: chain D residue 494 VAL Chi-restraints excluded: chain D residue 498 VAL Chi-restraints excluded: chain D residue 509 LEU Chi-restraints excluded: chain D residue 570 ASN Chi-restraints excluded: chain D residue 573 TYR Chi-restraints excluded: chain D residue 2203 ARG Chi-restraints excluded: chain D residue 2206 GLU Chi-restraints excluded: chain D residue 2217 GLU Chi-restraints excluded: chain D residue 2226 ARG Chi-restraints excluded: chain D residue 2240 ILE Chi-restraints excluded: chain D residue 2249 ASP Chi-restraints excluded: chain D residue 2256 TRP Chi-restraints excluded: chain D residue 2268 TRP Chi-restraints excluded: chain D residue 2275 PHE Chi-restraints excluded: chain D residue 2290 LEU Chi-restraints excluded: chain D residue 2346 PHE Chi-restraints excluded: chain D residue 2350 LEU Chi-restraints excluded: chain D residue 2365 LYS Chi-restraints excluded: chain D residue 2387 VAL Chi-restraints excluded: chain D residue 2399 LEU Chi-restraints excluded: chain D residue 2414 SER Chi-restraints excluded: chain D residue 2418 PHE Chi-restraints excluded: chain D residue 2419 ASP Chi-restraints excluded: chain D residue 2452 VAL Chi-restraints excluded: chain D residue 2454 LEU Chi-restraints excluded: chain D residue 2462 PHE Chi-restraints excluded: chain D residue 2531 LEU Chi-restraints excluded: chain D residue 2535 ILE Chi-restraints excluded: chain D residue 2539 LEU Chi-restraints excluded: chain D residue 2544 ARG Chi-restraints excluded: chain D residue 2566 ARG Chi-restraints excluded: chain D residue 2569 TYR Chi-restraints excluded: chain D residue 2572 LEU Chi-restraints excluded: chain D residue 2578 ILE Chi-restraints excluded: chain D residue 2585 ILE Chi-restraints excluded: chain D residue 2591 ASP Chi-restraints excluded: chain D residue 2593 PHE Chi-restraints excluded: chain D residue 2599 GLU Chi-restraints excluded: chain D residue 2616 LEU Chi-restraints excluded: chain D residue 2619 ASP Chi-restraints excluded: chain D residue 2622 ASP Chi-restraints excluded: chain D residue 2624 LYS Chi-restraints excluded: chain D residue 2626 VAL Chi-restraints excluded: chain D residue 2631 HIS Chi-restraints excluded: chain D residue 2672 LEU Chi-restraints excluded: chain D residue 2684 VAL Chi-restraints excluded: chain D residue 2722 GLN Chi-restraints excluded: chain D residue 2733 ILE Chi-restraints excluded: chain C residue 63 MET Chi-restraints excluded: chain C residue 69 GLN Chi-restraints excluded: chain C residue 110 LEU Chi-restraints excluded: chain C residue 126 LEU Chi-restraints excluded: chain C residue 131 TYR Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 168 LYS Chi-restraints excluded: chain C residue 226 TRP Chi-restraints excluded: chain C residue 262 VAL Chi-restraints excluded: chain C residue 276 THR Chi-restraints excluded: chain C residue 303 PHE Chi-restraints excluded: chain C residue 305 PHE Chi-restraints excluded: chain C residue 314 LEU Chi-restraints excluded: chain C residue 392 HIS Chi-restraints excluded: chain C residue 395 THR Chi-restraints excluded: chain C residue 430 PHE Chi-restraints excluded: chain C residue 442 ASP Chi-restraints excluded: chain C residue 443 LEU Chi-restraints excluded: chain C residue 455 SER Chi-restraints excluded: chain C residue 460 LEU Chi-restraints excluded: chain C residue 494 VAL Chi-restraints excluded: chain C residue 498 VAL Chi-restraints excluded: chain C residue 517 LYS Chi-restraints excluded: chain C residue 571 GLN Chi-restraints excluded: chain C residue 573 TYR Chi-restraints excluded: chain C residue 2187 GLU Chi-restraints excluded: chain C residue 2188 PHE Chi-restraints excluded: chain C residue 2206 GLU Chi-restraints excluded: chain C residue 2228 TYR Chi-restraints excluded: chain C residue 2240 ILE Chi-restraints excluded: chain C residue 2248 GLU Chi-restraints excluded: chain C residue 2249 ASP Chi-restraints excluded: chain C residue 2268 TRP Chi-restraints excluded: chain C residue 2275 PHE Chi-restraints excluded: chain C residue 2290 LEU Chi-restraints excluded: chain C residue 2294 PHE Chi-restraints excluded: chain C residue 2337 ILE Chi-restraints excluded: chain C residue 2346 PHE Chi-restraints excluded: chain C residue 2350 LEU Chi-restraints excluded: chain C residue 2365 LYS Chi-restraints excluded: chain C residue 2369 LEU Chi-restraints excluded: chain C residue 2387 VAL Chi-restraints excluded: chain C residue 2399 LEU Chi-restraints excluded: chain C residue 2414 SER Chi-restraints excluded: chain C residue 2418 PHE Chi-restraints excluded: chain C residue 2419 ASP Chi-restraints excluded: chain C residue 2422 TYR Chi-restraints excluded: chain C residue 2452 VAL Chi-restraints excluded: chain C residue 2462 PHE Chi-restraints excluded: chain C residue 2468 ILE Chi-restraints excluded: chain C residue 2531 LEU Chi-restraints excluded: chain C residue 2535 ILE Chi-restraints excluded: chain C residue 2539 LEU Chi-restraints excluded: chain C residue 2544 ARG Chi-restraints excluded: chain C residue 2566 ARG Chi-restraints excluded: chain C residue 2569 TYR Chi-restraints excluded: chain C residue 2572 LEU Chi-restraints excluded: chain C residue 2578 ILE Chi-restraints excluded: chain C residue 2591 ASP Chi-restraints excluded: chain C residue 2593 PHE Chi-restraints excluded: chain C residue 2596 LEU Chi-restraints excluded: chain C residue 2619 ASP Chi-restraints excluded: chain C residue 2622 ASP Chi-restraints excluded: chain C residue 2624 LYS Chi-restraints excluded: chain C residue 2626 VAL Chi-restraints excluded: chain C residue 2631 HIS Chi-restraints excluded: chain C residue 2672 LEU Chi-restraints excluded: chain C residue 2684 VAL Chi-restraints excluded: chain C residue 2721 ASP Chi-restraints excluded: chain C residue 2733 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 868 random chunks: chunk 546 optimal weight: 50.0000 chunk 733 optimal weight: 50.0000 chunk 210 optimal weight: 0.6980 chunk 634 optimal weight: 4.9990 chunk 101 optimal weight: 50.0000 chunk 191 optimal weight: 0.0870 chunk 689 optimal weight: 20.0000 chunk 288 optimal weight: 50.0000 chunk 708 optimal weight: 30.0000 chunk 87 optimal weight: 40.0000 chunk 127 optimal weight: 9.9990 overall best weight: 7.1566 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 90 ASN ** B 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 312 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 261 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 312 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 524 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 392 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2395 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3937 r_free = 0.3937 target = 0.124475 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3424 r_free = 0.3424 target = 0.088103 restraints weight = 138731.984| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3470 r_free = 0.3470 target = 0.091202 restraints weight = 82025.495| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3502 r_free = 0.3502 target = 0.093364 restraints weight = 56980.529| |-----------------------------------------------------------------------------| r_work (final): 0.3479 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7437 moved from start: 0.6528 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.093 52020 Z= 0.338 Angle : 0.919 17.563 68312 Z= 0.473 Chirality : 0.057 0.413 5124 Planarity : 0.005 0.080 10340 Dihedral : 7.464 85.188 9105 Min Nonbonded Distance : 2.390 Molprobity Statistics. All-atom Clashscore : 21.64 Ramachandran Plot: Outliers : 0.36 % Allowed : 11.02 % Favored : 88.61 % Rotamer: Outliers : 8.77 % Allowed : 38.68 % Favored : 52.55 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.30 % 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: -0.24 (0.10), residues: 8528 helix: 1.74 (0.08), residues: 5196 sheet: -1.69 (0.31), residues: 268 loop : -3.64 (0.10), residues: 3064 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.115 0.004 TRP A2276 HIS 0.018 0.002 HIS A2395 PHE 0.061 0.003 PHE B2368 TYR 0.030 0.002 TYR D2228 ARG 0.012 0.001 ARG C2271 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 16737.94 seconds wall clock time: 286 minutes 49.52 seconds (17209.52 seconds total)