Starting phenix.real_space_refine on Mon Mar 11 05:54:16 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ewi_28646/03_2024/8ewi_28646.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ewi_28646/03_2024/8ewi_28646.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ewi_28646/03_2024/8ewi_28646.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ewi_28646/03_2024/8ewi_28646.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ewi_28646/03_2024/8ewi_28646.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ewi_28646/03_2024/8ewi_28646.pdb" } resolution = 3.5 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= 0.003 sd= 0.038 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians Zn 12 6.06 5 S 416 5.16 5 C 35124 2.51 5 N 9760 2.21 5 O 10396 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 416": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 820": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1821": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 2175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 891": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1821": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 2568": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 482": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 791": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 820": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 2568": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.13s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 55708 Number of models: 1 Model: "" Number of chains: 8 Chain: "A" Number of atoms: 13924 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1775, 13924 Classifications: {'peptide': 1775} Link IDs: {'PTRANS': 104, 'TRANS': 1670} Chain breaks: 10 Chain: "B" Number of atoms: 13924 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1775, 13924 Classifications: {'peptide': 1775} Link IDs: {'PTRANS': 104, 'TRANS': 1670} Chain breaks: 10 Chain: "C" Number of atoms: 13924 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1775, 13924 Classifications: {'peptide': 1775} Link IDs: {'PTRANS': 104, 'TRANS': 1670} Chain breaks: 10 Chain: "D" Number of atoms: 13924 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1775, 13924 Classifications: {'peptide': 1775} Link IDs: {'PTRANS': 104, 'TRANS': 1670} Chain breaks: 10 Chain: "A" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "B" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "C" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "D" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 5464 SG CYS A1179 41.020 80.990 165.362 1.00 84.80 S ATOM 5689 SG CYS A1208 43.907 83.139 166.264 1.00 83.01 S ATOM 5711 SG CYS A1211 44.227 79.343 166.611 1.00 84.75 S ATOM 5874 SG CYS A1232 44.075 80.998 163.132 1.00 84.63 S ATOM 5711 SG CYS A1211 44.227 79.343 166.611 1.00 84.75 S ATOM 5740 SG CYS A1215 45.258 76.210 168.442 1.00 74.42 S ATOM 5888 SG CYS A1234 46.053 76.597 164.593 1.00 90.06 S ATOM 5941 SG CYS A1240 42.569 75.985 166.002 1.00 85.98 S ATOM 5604 SG CYS A1196 53.786 76.470 165.150 1.00 84.45 S ATOM 5628 SG CYS A1199 51.722 73.184 164.398 1.00 84.71 S ATOM 19388 SG CYS B1179 105.026 168.842 170.255 1.00103.11 S ATOM 19613 SG CYS B1208 102.019 166.671 171.170 1.00 97.84 S ATOM 19635 SG CYS B1211 101.748 170.535 170.881 1.00 99.53 S ATOM 19798 SG CYS B1232 102.312 168.237 167.803 1.00110.49 S ATOM 19635 SG CYS B1211 101.748 170.535 170.881 1.00 99.53 S ATOM 19664 SG CYS B1215 100.669 173.822 172.482 1.00 94.90 S ATOM 19812 SG CYS B1234 100.536 173.315 168.650 1.00113.79 S ATOM 19865 SG CYS B1240 103.840 173.772 170.571 1.00109.49 S ATOM 19528 SG CYS B1196 93.068 173.145 167.277 1.00106.90 S ATOM 19552 SG CYS B1199 95.520 176.182 166.767 1.00110.14 S ATOM 33312 SG CYS C1179 114.770 81.268 54.581 1.00103.38 S ATOM 33537 SG CYS C1208 111.270 83.100 54.299 1.00 95.38 S ATOM 33559 SG CYS C1211 111.780 79.478 53.483 1.00 94.47 S ATOM 33722 SG CYS C1232 112.023 80.799 57.145 1.00 96.20 S ATOM 33559 SG CYS C1211 111.780 79.478 53.483 1.00 94.47 S ATOM 33588 SG CYS C1215 111.459 76.000 52.194 1.00 82.35 S ATOM 33736 SG CYS C1234 111.547 76.779 56.115 1.00 99.72 S ATOM 33789 SG CYS C1240 114.601 76.902 53.882 1.00 99.79 S ATOM 33452 SG CYS C1196 103.980 74.582 57.009 1.00100.22 S ATOM 33476 SG CYS C1199 105.776 71.110 57.274 1.00 90.50 S ATOM 47236 SG CYS D1179 32.695 152.942 56.385 1.00101.74 S ATOM 47461 SG CYS D1208 36.298 151.595 56.023 1.00 96.93 S ATOM 47483 SG CYS D1211 35.376 155.431 55.789 1.00 99.81 S ATOM 47646 SG CYS D1232 35.247 153.421 59.043 1.00100.10 S ATOM 47483 SG CYS D1211 35.376 155.431 55.789 1.00 99.81 S ATOM 47512 SG CYS D1215 34.900 158.640 53.945 1.00 84.72 S ATOM 47660 SG CYS D1234 35.454 158.525 57.864 1.00101.88 S ATOM 47713 SG CYS D1240 32.155 157.645 56.177 1.00105.71 S ATOM 47376 SG CYS D1196 43.296 159.687 57.589 1.00107.86 S ATOM 47400 SG CYS D1199 40.400 162.296 58.174 1.00106.69 S Time building chain proxies: 21.47, per 1000 atoms: 0.39 Number of scatterers: 55708 At special positions: 0 Unit cell: (149.04, 246.744, 226.044, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Zn 12 29.99 S 416 16.00 O 10396 8.00 N 9760 7.00 C 35124 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 - 3.50 Amino acid : False - 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: 17.78 Conformation dependent library (CDL) restraints added in 7.6 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A2801 " pdb="ZN ZN A2801 " - pdb=" SG CYS A1208 " pdb="ZN ZN A2801 " - pdb=" SG CYS A1179 " pdb="ZN ZN A2801 " - pdb=" SG CYS A1232 " pdb="ZN ZN A2801 " - pdb=" SG CYS A1211 " pdb=" ZN A2802 " pdb="ZN ZN A2802 " - pdb=" SG CYS A1240 " pdb="ZN ZN A2802 " - pdb=" SG CYS A1215 " pdb="ZN ZN A2802 " - pdb=" SG CYS A1211 " pdb="ZN ZN A2802 " - pdb=" SG CYS A1234 " pdb=" ZN A2803 " pdb="ZN ZN A2803 " - pdb=" ND1 HIS A1216 " pdb="ZN ZN A2803 " - pdb=" ND1 HIS A1219 " pdb="ZN ZN A2803 " - pdb=" SG CYS A1199 " pdb="ZN ZN A2803 " - pdb=" SG CYS A1196 " pdb=" ZN B2801 " pdb="ZN ZN B2801 " - pdb=" SG CYS B1179 " pdb="ZN ZN B2801 " - pdb=" SG CYS B1232 " pdb="ZN ZN B2801 " - pdb=" SG CYS B1208 " pdb="ZN ZN B2801 " - pdb=" SG CYS B1211 " pdb=" ZN B2802 " pdb="ZN ZN B2802 " - pdb=" SG CYS B1215 " pdb="ZN ZN B2802 " - pdb=" SG CYS B1240 " pdb="ZN ZN B2802 " - pdb=" SG CYS B1211 " pdb="ZN ZN B2802 " - pdb=" SG CYS B1234 " pdb=" ZN B2803 " pdb="ZN ZN B2803 " - pdb=" ND1 HIS B1216 " pdb="ZN ZN B2803 " - pdb=" ND1 HIS B1219 " pdb="ZN ZN B2803 " - pdb=" SG CYS B1196 " pdb="ZN ZN B2803 " - pdb=" SG CYS B1199 " pdb=" ZN C2801 " pdb="ZN ZN C2801 " - pdb=" SG CYS C1211 " pdb="ZN ZN C2801 " - pdb=" SG CYS C1208 " pdb="ZN ZN C2801 " - pdb=" SG CYS C1179 " pdb="ZN ZN C2801 " - pdb=" SG CYS C1232 " pdb=" ZN C2802 " pdb="ZN ZN C2802 " - pdb=" SG CYS C1240 " pdb="ZN ZN C2802 " - pdb=" SG CYS C1211 " pdb="ZN ZN C2802 " - pdb=" SG CYS C1215 " pdb="ZN ZN C2802 " - pdb=" SG CYS C1234 " pdb=" ZN C2803 " pdb="ZN ZN C2803 " - pdb=" ND1 HIS C1219 " pdb="ZN ZN C2803 " - pdb=" ND1 HIS C1216 " pdb="ZN ZN C2803 " - pdb=" SG CYS C1199 " pdb="ZN ZN C2803 " - pdb=" SG CYS C1196 " pdb=" ZN D2801 " pdb="ZN ZN D2801 " - pdb=" SG CYS D1179 " pdb="ZN ZN D2801 " - pdb=" SG CYS D1232 " pdb="ZN ZN D2801 " - pdb=" SG CYS D1208 " pdb="ZN ZN D2801 " - pdb=" SG CYS D1211 " pdb=" ZN D2802 " pdb="ZN ZN D2802 " - pdb=" SG CYS D1215 " pdb="ZN ZN D2802 " - pdb=" SG CYS D1240 " pdb="ZN ZN D2802 " - pdb=" SG CYS D1211 " pdb="ZN ZN D2802 " - pdb=" SG CYS D1234 " pdb=" ZN D2803 " pdb="ZN ZN D2803 " - pdb=" ND1 HIS D1216 " pdb="ZN ZN D2803 " - pdb=" ND1 HIS D1219 " pdb="ZN ZN D2803 " - pdb=" SG CYS D1196 " pdb="ZN ZN D2803 " - pdb=" SG CYS D1199 " Number of angles added : 56 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 13496 Finding SS restraints... Secondary structure from input PDB file: 291 helices and 59 sheets defined 46.3% alpha, 9.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.54 Creating SS restraints... Processing helix chain 'A' and resid 15 through 31 Processing helix chain 'A' and resid 37 through 42 removed outlier: 4.205A pdb=" N VAL A 42 " --> pdb=" O PRO A 38 " (cutoff:3.500A) Processing helix chain 'A' and resid 43 through 46 Processing helix chain 'A' and resid 413 through 418 removed outlier: 4.181A pdb=" N LEU A 417 " --> pdb=" O ARG A 413 " (cutoff:3.500A) Processing helix chain 'A' and resid 451 through 457 removed outlier: 3.589A pdb=" N VAL A 454 " --> pdb=" O LEU A 451 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N SER A 456 " --> pdb=" O SER A 453 " (cutoff:3.500A) Processing helix chain 'A' and resid 498 through 514 Processing helix chain 'A' and resid 578 through 583 removed outlier: 4.065A pdb=" N LEU A 582 " --> pdb=" O SER A 578 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LYS A 583 " --> pdb=" O PRO A 579 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 578 through 583' Processing helix chain 'A' and resid 700 through 707 Processing helix chain 'A' and resid 874 through 882 Processing helix chain 'A' and resid 884 through 901 Processing helix chain 'A' and resid 905 through 913 removed outlier: 4.196A pdb=" N SER A 913 " --> pdb=" O GLN A 909 " (cutoff:3.500A) Processing helix chain 'A' and resid 921 through 929 Processing helix chain 'A' and resid 1077 through 1094 Processing helix chain 'A' and resid 1095 through 1097 No H-bonds generated for 'chain 'A' and resid 1095 through 1097' Processing helix chain 'A' and resid 1098 through 1106 removed outlier: 3.970A pdb=" N ARG A1103 " --> pdb=" O GLN A1099 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N GLU A1104 " --> pdb=" O PRO A1100 " (cutoff:3.500A) Processing helix chain 'A' and resid 1115 through 1123 Processing helix chain 'A' and resid 1125 through 1142 Processing helix chain 'A' and resid 1149 through 1159 removed outlier: 4.057A pdb=" N GLY A1156 " --> pdb=" O ASP A1152 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N MET A1157 " --> pdb=" O VAL A1153 " (cutoff:3.500A) Processing helix chain 'A' and resid 1164 through 1167 Processing helix chain 'A' and resid 1168 through 1175 Processing helix chain 'A' and resid 1180 through 1185 Processing helix chain 'A' and resid 1208 through 1215 removed outlier: 3.725A pdb=" N VAL A1214 " --> pdb=" O GLU A1210 " (cutoff:3.500A) Processing helix chain 'A' and resid 1247 through 1262 removed outlier: 4.081A pdb=" N THR A1262 " --> pdb=" O LEU A1258 " (cutoff:3.500A) Processing helix chain 'A' and resid 1263 through 1266 Processing helix chain 'A' and resid 1274 through 1290 Processing helix chain 'A' and resid 1291 through 1293 No H-bonds generated for 'chain 'A' and resid 1291 through 1293' Processing helix chain 'A' and resid 1324 through 1335 removed outlier: 3.638A pdb=" N GLN A1334 " --> pdb=" O GLU A1330 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ASP A1335 " --> pdb=" O ARG A1331 " (cutoff:3.500A) Processing helix chain 'A' and resid 1335 through 1344 Processing helix chain 'A' and resid 1364 through 1374 removed outlier: 4.007A pdb=" N GLN A1374 " --> pdb=" O TYR A1370 " (cutoff:3.500A) Processing helix chain 'A' and resid 1377 through 1389 Processing helix chain 'A' and resid 1395 through 1410 Processing helix chain 'A' and resid 1416 through 1442 Processing helix chain 'A' and resid 1447 through 1451 removed outlier: 3.992A pdb=" N ASN A1451 " --> pdb=" O LYS A1448 " (cutoff:3.500A) Processing helix chain 'A' and resid 1454 through 1467 Processing helix chain 'A' and resid 1467 through 1489 removed outlier: 4.008A pdb=" N GLU A1473 " --> pdb=" O PRO A1469 " (cutoff:3.500A) Proline residue: A1485 - end of helix Processing helix chain 'A' and resid 1502 through 1515 removed outlier: 3.700A pdb=" N GLN A1508 " --> pdb=" O ILE A1504 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N GLY A1509 " --> pdb=" O ASP A1505 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N SER A1510 " --> pdb=" O ALA A1506 " (cutoff:3.500A) removed outlier: 5.925A pdb=" N GLU A1512 " --> pdb=" O GLN A1508 " (cutoff:3.500A) Processing helix chain 'A' and resid 1711 through 1718 removed outlier: 4.771A pdb=" N TRP A1716 " --> pdb=" O SER A1713 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL A1718 " --> pdb=" O GLN A1715 " (cutoff:3.500A) Processing helix chain 'A' and resid 1776 through 1801 removed outlier: 3.830A pdb=" N SER A1780 " --> pdb=" O SER A1776 " (cutoff:3.500A) Processing helix chain 'A' and resid 1804 through 1809 Processing helix chain 'A' and resid 1820 through 1862 Proline residue: A1837 - end of helix Processing helix chain 'A' and resid 1873 through 1877 Processing helix chain 'A' and resid 1912 through 1929 removed outlier: 4.297A pdb=" N ASN A1929 " --> pdb=" O MET A1925 " (cutoff:3.500A) Processing helix chain 'A' and resid 1940 through 1943 Processing helix chain 'A' and resid 1944 through 1966 Processing helix chain 'A' and resid 2020 through 2024 Processing helix chain 'A' and resid 2043 through 2048 Processing helix chain 'A' and resid 2048 through 2053 removed outlier: 4.011A pdb=" N ASP A2052 " --> pdb=" O ILE A2048 " (cutoff:3.500A) Processing helix chain 'A' and resid 2054 through 2057 removed outlier: 3.938A pdb=" N LEU A2057 " --> pdb=" O PRO A2054 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 2054 through 2057' Processing helix chain 'A' and resid 2062 through 2067 removed outlier: 3.532A pdb=" N LEU A2066 " --> pdb=" O ARG A2062 " (cutoff:3.500A) Processing helix chain 'A' and resid 2093 through 2098 Processing helix chain 'A' and resid 2165 through 2169 removed outlier: 3.712A pdb=" N PHE A2169 " --> pdb=" O LEU A2166 " (cutoff:3.500A) Processing helix chain 'A' and resid 2181 through 2189 Processing helix chain 'A' and resid 2189 through 2200 Processing helix chain 'A' and resid 2210 through 2215 removed outlier: 4.023A pdb=" N GLU A2214 " --> pdb=" O SER A2210 " (cutoff:3.500A) Processing helix chain 'A' and resid 2217 through 2234 removed outlier: 3.747A pdb=" N LYS A2221 " --> pdb=" O GLY A2217 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ASN A2234 " --> pdb=" O GLU A2230 " (cutoff:3.500A) Processing helix chain 'A' and resid 2249 through 2263 Processing helix chain 'A' and resid 2288 through 2305 Processing helix chain 'A' and resid 2522 through 2542 Processing helix chain 'A' and resid 2551 through 2559 Processing helix chain 'A' and resid 2564 through 2566 No H-bonds generated for 'chain 'A' and resid 2564 through 2566' Processing helix chain 'A' and resid 2567 through 2572 Processing helix chain 'A' and resid 2572 through 2588 Processing helix chain 'A' and resid 2591 through 2599 removed outlier: 3.723A pdb=" N ASP A2599 " --> pdb=" O PHE A2595 " (cutoff:3.500A) Processing helix chain 'A' and resid 2627 through 2630 Processing helix chain 'A' and resid 2631 through 2644 Processing helix chain 'A' and resid 2647 through 2660 Processing helix chain 'A' and resid 2663 through 2668 removed outlier: 3.503A pdb=" N LEU A2667 " --> pdb=" O PRO A2663 " (cutoff:3.500A) Processing helix chain 'A' and resid 2671 through 2680 Processing helix chain 'A' and resid 2686 through 2693 Processing helix chain 'A' and resid 2703 through 2721 removed outlier: 3.514A pdb=" N MET A2721 " --> pdb=" O ILE A2717 " (cutoff:3.500A) Processing helix chain 'A' and resid 2722 through 2735 Processing helix chain 'A' and resid 2742 through 2746 removed outlier: 4.396A pdb=" N PHE A2746 " --> pdb=" O GLU A2743 " (cutoff:3.500A) Processing helix chain 'A' and resid 2779 through 2793 Processing helix chain 'B' and resid 14 through 31 Processing helix chain 'B' and resid 37 through 39 No H-bonds generated for 'chain 'B' and resid 37 through 39' Processing helix chain 'B' and resid 40 through 46 removed outlier: 4.329A pdb=" N GLN B 45 " --> pdb=" O ASN B 41 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N ALA B 46 " --> pdb=" O VAL B 42 " (cutoff:3.500A) Processing helix chain 'B' and resid 76 through 79 Processing helix chain 'B' and resid 413 through 418 Processing helix chain 'B' and resid 452 through 457 removed outlier: 3.908A pdb=" N SER B 456 " --> pdb=" O SER B 453 " (cutoff:3.500A) Processing helix chain 'B' and resid 498 through 511 Processing helix chain 'B' and resid 578 through 583 removed outlier: 3.800A pdb=" N LEU B 582 " --> pdb=" O SER B 578 " (cutoff:3.500A) Processing helix chain 'B' and resid 652 through 656 Processing helix chain 'B' and resid 700 through 708 removed outlier: 3.501A pdb=" N LEU B 704 " --> pdb=" O ASP B 700 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N CYS B 708 " --> pdb=" O LEU B 704 " (cutoff:3.500A) Processing helix chain 'B' and resid 787 through 793 removed outlier: 3.805A pdb=" N PHE B 791 " --> pdb=" O SER B 787 " (cutoff:3.500A) Processing helix chain 'B' and resid 874 through 883 Processing helix chain 'B' and resid 884 through 902 Processing helix chain 'B' and resid 904 through 913 removed outlier: 3.509A pdb=" N LEU B 908 " --> pdb=" O ASN B 904 " (cutoff:3.500A) Processing helix chain 'B' and resid 921 through 930 removed outlier: 3.971A pdb=" N CYS B 930 " --> pdb=" O CYS B 926 " (cutoff:3.500A) Processing helix chain 'B' and resid 1077 through 1095 Processing helix chain 'B' and resid 1098 through 1100 No H-bonds generated for 'chain 'B' and resid 1098 through 1100' Processing helix chain 'B' and resid 1101 through 1108 removed outlier: 3.530A pdb=" N ALA B1108 " --> pdb=" O GLU B1104 " (cutoff:3.500A) Processing helix chain 'B' and resid 1115 through 1123 Processing helix chain 'B' and resid 1125 through 1142 Processing helix chain 'B' and resid 1149 through 1159 removed outlier: 3.868A pdb=" N MET B1157 " --> pdb=" O VAL B1153 " (cutoff:3.500A) Processing helix chain 'B' and resid 1164 through 1167 Processing helix chain 'B' and resid 1168 through 1175 Processing helix chain 'B' and resid 1180 through 1185 removed outlier: 3.562A pdb=" N THR B1184 " --> pdb=" O SER B1180 " (cutoff:3.500A) Processing helix chain 'B' and resid 1209 through 1215 Processing helix chain 'B' and resid 1233 through 1238 removed outlier: 3.816A pdb=" N LYS B1237 " --> pdb=" O ASP B1233 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N CYS B1238 " --> pdb=" O CYS B1234 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1233 through 1238' Processing helix chain 'B' and resid 1247 through 1262 removed outlier: 3.715A pdb=" N THR B1262 " --> pdb=" O LEU B1258 " (cutoff:3.500A) Processing helix chain 'B' and resid 1263 through 1267 removed outlier: 3.889A pdb=" N THR B1266 " --> pdb=" O ASN B1263 " (cutoff:3.500A) Processing helix chain 'B' and resid 1274 through 1290 Processing helix chain 'B' and resid 1291 through 1293 No H-bonds generated for 'chain 'B' and resid 1291 through 1293' Processing helix chain 'B' and resid 1323 through 1334 removed outlier: 3.965A pdb=" N LEU B1327 " --> pdb=" O ARG B1323 " (cutoff:3.500A) Processing helix chain 'B' and resid 1336 through 1344 Processing helix chain 'B' and resid 1364 through 1374 removed outlier: 3.880A pdb=" N GLN B1374 " --> pdb=" O TYR B1370 " (cutoff:3.500A) Processing helix chain 'B' and resid 1377 through 1389 Processing helix chain 'B' and resid 1395 through 1410 removed outlier: 3.610A pdb=" N GLN B1410 " --> pdb=" O VAL B1406 " (cutoff:3.500A) Processing helix chain 'B' and resid 1416 through 1443 Processing helix chain 'B' and resid 1447 through 1451 removed outlier: 4.006A pdb=" N ASN B1451 " --> pdb=" O LYS B1448 " (cutoff:3.500A) Processing helix chain 'B' and resid 1454 through 1467 Processing helix chain 'B' and resid 1467 through 1489 removed outlier: 4.325A pdb=" N GLU B1473 " --> pdb=" O PRO B1469 " (cutoff:3.500A) Proline residue: B1485 - end of helix Processing helix chain 'B' and resid 1502 through 1515 removed outlier: 3.717A pdb=" N GLU B1512 " --> pdb=" O GLN B1508 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N LEU B1513 " --> pdb=" O GLY B1509 " (cutoff:3.500A) Processing helix chain 'B' and resid 1711 through 1718 removed outlier: 5.286A pdb=" N TRP B1716 " --> pdb=" O SER B1713 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N VAL B1718 " --> pdb=" O GLN B1715 " (cutoff:3.500A) Processing helix chain 'B' and resid 1776 through 1801 removed outlier: 3.683A pdb=" N SER B1780 " --> pdb=" O SER B1776 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU B1801 " --> pdb=" O ASP B1797 " (cutoff:3.500A) Processing helix chain 'B' and resid 1804 through 1809 removed outlier: 3.510A pdb=" N LEU B1808 " --> pdb=" O LYS B1804 " (cutoff:3.500A) Processing helix chain 'B' and resid 1820 through 1861 Proline residue: B1837 - end of helix Processing helix chain 'B' and resid 1912 through 1928 Processing helix chain 'B' and resid 1940 through 1943 Processing helix chain 'B' and resid 1944 through 1966 Processing helix chain 'B' and resid 2020 through 2024 Processing helix chain 'B' and resid 2048 through 2053 Processing helix chain 'B' and resid 2062 through 2067 Processing helix chain 'B' and resid 2093 through 2102 Proline residue: B2099 - end of helix Processing helix chain 'B' and resid 2165 through 2169 removed outlier: 3.577A pdb=" N SER B2168 " --> pdb=" O PRO B2165 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N PHE B2169 " --> pdb=" O LEU B2166 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 2165 through 2169' Processing helix chain 'B' and resid 2181 through 2189 Processing helix chain 'B' and resid 2189 through 2200 Processing helix chain 'B' and resid 2203 through 2207 Processing helix chain 'B' and resid 2210 through 2215 Processing helix chain 'B' and resid 2217 through 2234 removed outlier: 3.856A pdb=" N LYS B2221 " --> pdb=" O GLY B2217 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ASN B2234 " --> pdb=" O GLU B2230 " (cutoff:3.500A) Processing helix chain 'B' and resid 2249 through 2263 Processing helix chain 'B' and resid 2288 through 2304 removed outlier: 4.299A pdb=" N ALA B2292 " --> pdb=" O GLY B2288 " (cutoff:3.500A) Processing helix chain 'B' and resid 2312 through 2316 removed outlier: 3.581A pdb=" N ILE B2315 " --> pdb=" O LEU B2312 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLN B2316 " --> pdb=" O GLU B2313 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 2312 through 2316' Processing helix chain 'B' and resid 2522 through 2542 Processing helix chain 'B' and resid 2551 through 2559 Processing helix chain 'B' and resid 2564 through 2571 Processing helix chain 'B' and resid 2572 through 2587 Processing helix chain 'B' and resid 2590 through 2598 Processing helix chain 'B' and resid 2627 through 2629 No H-bonds generated for 'chain 'B' and resid 2627 through 2629' Processing helix chain 'B' and resid 2630 through 2644 Processing helix chain 'B' and resid 2647 through 2660 Processing helix chain 'B' and resid 2663 through 2668 removed outlier: 3.529A pdb=" N LEU B2667 " --> pdb=" O PRO B2663 " (cutoff:3.500A) Processing helix chain 'B' and resid 2671 through 2680 Processing helix chain 'B' and resid 2686 through 2693 removed outlier: 3.621A pdb=" N LEU B2690 " --> pdb=" O ASN B2686 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N PHE B2693 " --> pdb=" O MET B2689 " (cutoff:3.500A) Processing helix chain 'B' and resid 2703 through 2720 removed outlier: 3.528A pdb=" N LYS B2720 " --> pdb=" O SER B2716 " (cutoff:3.500A) Processing helix chain 'B' and resid 2722 through 2735 Processing helix chain 'B' and resid 2779 through 2793 removed outlier: 3.625A pdb=" N THR B2793 " --> pdb=" O LEU B2789 " (cutoff:3.500A) Processing helix chain 'C' and resid 14 through 32 removed outlier: 4.382A pdb=" N LEU C 18 " --> pdb=" O THR C 14 " (cutoff:3.500A) Processing helix chain 'C' and resid 37 through 42 removed outlier: 4.408A pdb=" N VAL C 42 " --> pdb=" O PRO C 38 " (cutoff:3.500A) Processing helix chain 'C' and resid 43 through 46 removed outlier: 3.582A pdb=" N ALA C 46 " --> pdb=" O LEU C 43 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 43 through 46' Processing helix chain 'C' and resid 413 through 418 Processing helix chain 'C' and resid 449 through 453 removed outlier: 4.640A pdb=" N SER C 453 " --> pdb=" O THR C 450 " (cutoff:3.500A) Processing helix chain 'C' and resid 454 through 459 Processing helix chain 'C' and resid 498 through 513 removed outlier: 3.666A pdb=" N LYS C 512 " --> pdb=" O LYS C 508 " (cutoff:3.500A) Processing helix chain 'C' and resid 551 through 555 removed outlier: 4.110A pdb=" N GLY C 554 " --> pdb=" O ILE C 551 " (cutoff:3.500A) Processing helix chain 'C' and resid 578 through 583 removed outlier: 4.032A pdb=" N LEU C 582 " --> pdb=" O SER C 578 " (cutoff:3.500A) Processing helix chain 'C' and resid 652 through 656 removed outlier: 3.958A pdb=" N GLU C 655 " --> pdb=" O SER C 652 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL C 656 " --> pdb=" O LEU C 653 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 652 through 656' Processing helix chain 'C' and resid 700 through 707 Processing helix chain 'C' and resid 787 through 793 removed outlier: 3.647A pdb=" N PHE C 791 " --> pdb=" O SER C 787 " (cutoff:3.500A) Processing helix chain 'C' and resid 874 through 883 Processing helix chain 'C' and resid 884 through 902 Processing helix chain 'C' and resid 904 through 913 removed outlier: 4.184A pdb=" N SER C 913 " --> pdb=" O GLN C 909 " (cutoff:3.500A) Processing helix chain 'C' and resid 921 through 929 Processing helix chain 'C' and resid 1077 through 1094 Processing helix chain 'C' and resid 1095 through 1097 No H-bonds generated for 'chain 'C' and resid 1095 through 1097' Processing helix chain 'C' and resid 1098 through 1106 removed outlier: 4.606A pdb=" N ARG C1103 " --> pdb=" O GLN C1099 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N GLU C1104 " --> pdb=" O PRO C1100 " (cutoff:3.500A) Processing helix chain 'C' and resid 1115 through 1123 Processing helix chain 'C' and resid 1125 through 1141 Processing helix chain 'C' and resid 1149 through 1159 removed outlier: 4.148A pdb=" N GLY C1156 " --> pdb=" O ASP C1152 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N MET C1157 " --> pdb=" O VAL C1153 " (cutoff:3.500A) Processing helix chain 'C' and resid 1164 through 1167 Processing helix chain 'C' and resid 1168 through 1175 Processing helix chain 'C' and resid 1180 through 1185 removed outlier: 3.877A pdb=" N GLY C1185 " --> pdb=" O PHE C1181 " (cutoff:3.500A) Processing helix chain 'C' and resid 1233 through 1238 removed outlier: 3.803A pdb=" N LYS C1237 " --> pdb=" O ASP C1233 " (cutoff:3.500A) Processing helix chain 'C' and resid 1247 through 1262 removed outlier: 3.546A pdb=" N THR C1262 " --> pdb=" O LEU C1258 " (cutoff:3.500A) Processing helix chain 'C' and resid 1263 through 1267 removed outlier: 3.533A pdb=" N THR C1266 " --> pdb=" O ASN C1263 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU C1267 " --> pdb=" O LEU C1264 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1263 through 1267' Processing helix chain 'C' and resid 1274 through 1290 removed outlier: 3.650A pdb=" N VAL C1288 " --> pdb=" O ALA C1284 " (cutoff:3.500A) Processing helix chain 'C' and resid 1291 through 1293 No H-bonds generated for 'chain 'C' and resid 1291 through 1293' Processing helix chain 'C' and resid 1323 through 1333 removed outlier: 3.807A pdb=" N LEU C1327 " --> pdb=" O ARG C1323 " (cutoff:3.500A) Processing helix chain 'C' and resid 1335 through 1344 Processing helix chain 'C' and resid 1364 through 1374 removed outlier: 4.155A pdb=" N GLN C1374 " --> pdb=" O TYR C1370 " (cutoff:3.500A) Processing helix chain 'C' and resid 1377 through 1389 Processing helix chain 'C' and resid 1395 through 1410 removed outlier: 3.503A pdb=" N ASP C1399 " --> pdb=" O ILE C1395 " (cutoff:3.500A) Processing helix chain 'C' and resid 1416 through 1443 removed outlier: 3.897A pdb=" N GLU C1420 " --> pdb=" O GLY C1416 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N MET C1443 " --> pdb=" O LEU C1439 " (cutoff:3.500A) Processing helix chain 'C' and resid 1447 through 1451 removed outlier: 3.583A pdb=" N ASN C1450 " --> pdb=" O LYS C1447 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ASN C1451 " --> pdb=" O LYS C1448 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1447 through 1451' Processing helix chain 'C' and resid 1454 through 1467 Processing helix chain 'C' and resid 1467 through 1488 removed outlier: 3.973A pdb=" N GLU C1473 " --> pdb=" O PRO C1469 " (cutoff:3.500A) Proline residue: C1485 - end of helix Processing helix chain 'C' and resid 1502 through 1515 removed outlier: 4.001A pdb=" N GLN C1508 " --> pdb=" O ILE C1504 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N GLY C1509 " --> pdb=" O ASP C1505 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N SER C1510 " --> pdb=" O ALA C1506 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N GLU C1512 " --> pdb=" O GLN C1508 " (cutoff:3.500A) Processing helix chain 'C' and resid 1711 through 1718 removed outlier: 4.980A pdb=" N TRP C1716 " --> pdb=" O SER C1713 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VAL C1718 " --> pdb=" O GLN C1715 " (cutoff:3.500A) Processing helix chain 'C' and resid 1776 through 1800 removed outlier: 3.500A pdb=" N SER C1780 " --> pdb=" O SER C1776 " (cutoff:3.500A) Processing helix chain 'C' and resid 1804 through 1809 Processing helix chain 'C' and resid 1820 through 1861 Proline residue: C1837 - end of helix removed outlier: 3.770A pdb=" N TRP C1841 " --> pdb=" O PRO C1837 " (cutoff:3.500A) Processing helix chain 'C' and resid 1873 through 1877 removed outlier: 3.540A pdb=" N ASN C1877 " --> pdb=" O ALA C1874 " (cutoff:3.500A) Processing helix chain 'C' and resid 1912 through 1929 removed outlier: 4.176A pdb=" N ASN C1929 " --> pdb=" O MET C1925 " (cutoff:3.500A) Processing helix chain 'C' and resid 1940 through 1943 Processing helix chain 'C' and resid 1944 through 1966 Processing helix chain 'C' and resid 2016 through 2020 removed outlier: 3.515A pdb=" N HIS C2020 " --> pdb=" O GLY C2017 " (cutoff:3.500A) Processing helix chain 'C' and resid 2043 through 2048 Processing helix chain 'C' and resid 2048 through 2053 removed outlier: 3.628A pdb=" N ASP C2052 " --> pdb=" O ILE C2048 " (cutoff:3.500A) Processing helix chain 'C' and resid 2054 through 2057 removed outlier: 3.899A pdb=" N LEU C2057 " --> pdb=" O PRO C2054 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 2054 through 2057' Processing helix chain 'C' and resid 2093 through 2098 Processing helix chain 'C' and resid 2181 through 2189 removed outlier: 3.594A pdb=" N LEU C2185 " --> pdb=" O SER C2181 " (cutoff:3.500A) Processing helix chain 'C' and resid 2189 through 2200 Processing helix chain 'C' and resid 2203 through 2207 Processing helix chain 'C' and resid 2210 through 2215 Processing helix chain 'C' and resid 2217 through 2234 removed outlier: 3.887A pdb=" N LYS C2221 " --> pdb=" O GLY C2217 " (cutoff:3.500A) Processing helix chain 'C' and resid 2248 through 2263 removed outlier: 3.556A pdb=" N ILE C2252 " --> pdb=" O ARG C2248 " (cutoff:3.500A) Processing helix chain 'C' and resid 2288 through 2305 Processing helix chain 'C' and resid 2522 through 2542 Processing helix chain 'C' and resid 2551 through 2559 Processing helix chain 'C' and resid 2564 through 2569 removed outlier: 3.929A pdb=" N PHE C2568 " --> pdb=" O ASN C2564 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA C2569 " --> pdb=" O TRP C2565 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 2564 through 2569' Processing helix chain 'C' and resid 2572 through 2588 Processing helix chain 'C' and resid 2591 through 2599 removed outlier: 3.685A pdb=" N ASP C2599 " --> pdb=" O PHE C2595 " (cutoff:3.500A) Processing helix chain 'C' and resid 2627 through 2630 Processing helix chain 'C' and resid 2631 through 2643 Processing helix chain 'C' and resid 2647 through 2660 Processing helix chain 'C' and resid 2663 through 2668 removed outlier: 3.663A pdb=" N LEU C2667 " --> pdb=" O PRO C2663 " (cutoff:3.500A) Processing helix chain 'C' and resid 2671 through 2680 Processing helix chain 'C' and resid 2686 through 2693 removed outlier: 3.772A pdb=" N PHE C2693 " --> pdb=" O MET C2689 " (cutoff:3.500A) Processing helix chain 'C' and resid 2703 through 2721 Processing helix chain 'C' and resid 2722 through 2735 Processing helix chain 'C' and resid 2779 through 2793 removed outlier: 3.720A pdb=" N LEU C2783 " --> pdb=" O SER C2779 " (cutoff:3.500A) Processing helix chain 'D' and resid 14 through 32 removed outlier: 3.510A pdb=" N LEU D 18 " --> pdb=" O THR D 14 " (cutoff:3.500A) Processing helix chain 'D' and resid 37 through 39 No H-bonds generated for 'chain 'D' and resid 37 through 39' Processing helix chain 'D' and resid 40 through 46 removed outlier: 4.065A pdb=" N GLN D 45 " --> pdb=" O ASN D 41 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N ALA D 46 " --> pdb=" O VAL D 42 " (cutoff:3.500A) Processing helix chain 'D' and resid 413 through 418 Processing helix chain 'D' and resid 451 through 456 Processing helix chain 'D' and resid 498 through 509 Processing helix chain 'D' and resid 510 through 512 No H-bonds generated for 'chain 'D' and resid 510 through 512' Processing helix chain 'D' and resid 578 through 582 Processing helix chain 'D' and resid 702 through 707 Processing helix chain 'D' and resid 787 through 793 Processing helix chain 'D' and resid 874 through 882 Processing helix chain 'D' and resid 884 through 902 Processing helix chain 'D' and resid 904 through 913 removed outlier: 3.568A pdb=" N LEU D 908 " --> pdb=" O ASN D 904 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN D 909 " --> pdb=" O LEU D 905 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N SER D 913 " --> pdb=" O GLN D 909 " (cutoff:3.500A) Processing helix chain 'D' and resid 921 through 929 Processing helix chain 'D' and resid 1077 through 1095 Processing helix chain 'D' and resid 1098 through 1107 removed outlier: 4.279A pdb=" N ARG D1103 " --> pdb=" O GLN D1099 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N GLU D1104 " --> pdb=" O PRO D1100 " (cutoff:3.500A) Processing helix chain 'D' and resid 1115 through 1123 Processing helix chain 'D' and resid 1125 through 1142 Processing helix chain 'D' and resid 1149 through 1159 removed outlier: 3.584A pdb=" N MET D1157 " --> pdb=" O VAL D1153 " (cutoff:3.500A) Processing helix chain 'D' and resid 1164 through 1167 Processing helix chain 'D' and resid 1168 through 1176 Processing helix chain 'D' and resid 1180 through 1185 Processing helix chain 'D' and resid 1208 through 1215 Processing helix chain 'D' and resid 1248 through 1262 removed outlier: 3.809A pdb=" N THR D1262 " --> pdb=" O LEU D1258 " (cutoff:3.500A) Processing helix chain 'D' and resid 1274 through 1290 Processing helix chain 'D' and resid 1291 through 1293 No H-bonds generated for 'chain 'D' and resid 1291 through 1293' Processing helix chain 'D' and resid 1324 through 1335 Processing helix chain 'D' and resid 1335 through 1344 Processing helix chain 'D' and resid 1364 through 1374 removed outlier: 3.671A pdb=" N GLN D1374 " --> pdb=" O TYR D1370 " (cutoff:3.500A) Processing helix chain 'D' and resid 1377 through 1389 Processing helix chain 'D' and resid 1395 through 1410 Processing helix chain 'D' and resid 1416 through 1443 removed outlier: 3.560A pdb=" N GLU D1420 " --> pdb=" O GLY D1416 " (cutoff:3.500A) Processing helix chain 'D' and resid 1447 through 1451 removed outlier: 4.151A pdb=" N ASN D1451 " --> pdb=" O LYS D1448 " (cutoff:3.500A) Processing helix chain 'D' and resid 1455 through 1467 Processing helix chain 'D' and resid 1467 through 1489 removed outlier: 3.953A pdb=" N GLU D1473 " --> pdb=" O PRO D1469 " (cutoff:3.500A) Proline residue: D1485 - end of helix Processing helix chain 'D' and resid 1502 through 1515 removed outlier: 4.510A pdb=" N GLY D1509 " --> pdb=" O ASP D1505 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N SER D1510 " --> pdb=" O ALA D1506 " (cutoff:3.500A) removed outlier: 6.034A pdb=" N GLU D1512 " --> pdb=" O GLN D1508 " (cutoff:3.500A) Processing helix chain 'D' and resid 1711 through 1718 removed outlier: 5.004A pdb=" N TRP D1716 " --> pdb=" O SER D1713 " (cutoff:3.500A) Processing helix chain 'D' and resid 1776 through 1801 removed outlier: 3.551A pdb=" N LEU D1801 " --> pdb=" O ASP D1797 " (cutoff:3.500A) Processing helix chain 'D' and resid 1804 through 1809 removed outlier: 3.587A pdb=" N VAL D1809 " --> pdb=" O TYR D1805 " (cutoff:3.500A) Processing helix chain 'D' and resid 1820 through 1861 Proline residue: D1837 - end of helix Processing helix chain 'D' and resid 1873 through 1877 removed outlier: 3.800A pdb=" N ASN D1877 " --> pdb=" O ALA D1874 " (cutoff:3.500A) Processing helix chain 'D' and resid 1912 through 1929 removed outlier: 4.197A pdb=" N ASN D1929 " --> pdb=" O MET D1925 " (cutoff:3.500A) Processing helix chain 'D' and resid 1944 through 1966 Processing helix chain 'D' and resid 2016 through 2024 Proline residue: D2021 - end of helix removed outlier: 3.522A pdb=" N ARG D2024 " --> pdb=" O PRO D2021 " (cutoff:3.500A) Processing helix chain 'D' and resid 2043 through 2048 Processing helix chain 'D' and resid 2048 through 2053 removed outlier: 3.821A pdb=" N ASP D2052 " --> pdb=" O ILE D2048 " (cutoff:3.500A) Processing helix chain 'D' and resid 2062 through 2067 Processing helix chain 'D' and resid 2093 through 2102 Proline residue: D2099 - end of helix Processing helix chain 'D' and resid 2165 through 2169 Processing helix chain 'D' and resid 2181 through 2189 Processing helix chain 'D' and resid 2189 through 2200 Processing helix chain 'D' and resid 2210 through 2215 Processing helix chain 'D' and resid 2217 through 2233 removed outlier: 3.587A pdb=" N LYS D2221 " --> pdb=" O GLY D2217 " (cutoff:3.500A) Processing helix chain 'D' and resid 2248 through 2263 Processing helix chain 'D' and resid 2289 through 2304 removed outlier: 3.565A pdb=" N ARG D2293 " --> pdb=" O SER D2289 " (cutoff:3.500A) Processing helix chain 'D' and resid 2312 through 2316 removed outlier: 3.832A pdb=" N ILE D2315 " --> pdb=" O LEU D2312 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLN D2316 " --> pdb=" O GLU D2313 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 2312 through 2316' Processing helix chain 'D' and resid 2522 through 2542 Processing helix chain 'D' and resid 2551 through 2559 Processing helix chain 'D' and resid 2566 through 2572 removed outlier: 4.092A pdb=" N PHE D2570 " --> pdb=" O HIS D2566 " (cutoff:3.500A) Processing helix chain 'D' and resid 2572 through 2588 removed outlier: 3.636A pdb=" N GLN D2587 " --> pdb=" O ILE D2583 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N SER D2588 " --> pdb=" O LEU D2584 " (cutoff:3.500A) Processing helix chain 'D' and resid 2590 through 2599 removed outlier: 4.345A pdb=" N MET D2598 " --> pdb=" O VAL D2594 " (cutoff:3.500A) Processing helix chain 'D' and resid 2607 through 2611 Processing helix chain 'D' and resid 2630 through 2644 removed outlier: 3.673A pdb=" N TYR D2634 " --> pdb=" O ASN D2630 " (cutoff:3.500A) Processing helix chain 'D' and resid 2648 through 2660 Processing helix chain 'D' and resid 2663 through 2668 removed outlier: 3.507A pdb=" N GLU D2668 " --> pdb=" O LYS D2664 " (cutoff:3.500A) Processing helix chain 'D' and resid 2671 through 2680 Processing helix chain 'D' and resid 2686 through 2693 removed outlier: 3.601A pdb=" N LEU D2690 " --> pdb=" O ASN D2686 " (cutoff:3.500A) Processing helix chain 'D' and resid 2703 through 2720 Processing helix chain 'D' and resid 2722 through 2734 Processing helix chain 'D' and resid 2780 through 2793 Processing sheet with id=AA1, first strand: chain 'A' and resid 3 through 10 removed outlier: 3.652A pdb=" N SER A 843 " --> pdb=" O ALA A 870 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 51 through 53 removed outlier: 3.902A pdb=" N ARG A 66 " --> pdb=" O LEU A 62 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 374 through 376 removed outlier: 3.632A pdb=" N TRP A 393 " --> pdb=" O LEU A 381 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 424 through 429 Processing sheet with id=AA5, first strand: chain 'A' and resid 475 through 478 removed outlier: 4.590A pdb=" N LEU A 491 " --> pdb=" O LEU A 738 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 534 through 536 Processing sheet with id=AA7, first strand: chain 'A' and resid 547 through 550 Processing sheet with id=AA8, first strand: chain 'A' and resid 669 through 674 removed outlier: 6.194A pdb=" N VAL A 670 " --> pdb=" O LYS A 681 " (cutoff:3.500A) removed outlier: 6.982A pdb=" N LYS A 681 " --> pdb=" O VAL A 670 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 745 through 751 removed outlier: 6.483A pdb=" N VAL A 759 " --> pdb=" O LEU A 747 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N VAL A 749 " --> pdb=" O HIS A 757 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N HIS A 757 " --> pdb=" O VAL A 749 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 800 through 802 removed outlier: 4.535A pdb=" N LEU A 812 " --> pdb=" O TYR A 820 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 1194 through 1196 Processing sheet with id=AB3, first strand: chain 'A' and resid 2242 through 2244 removed outlier: 6.637A pdb=" N LEU A2242 " --> pdb=" O THR A2280 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'A' and resid 2505 through 2506 Processing sheet with id=AB5, first strand: chain 'A' and resid 2603 through 2605 Processing sheet with id=AB6, first strand: chain 'A' and resid 2695 through 2698 removed outlier: 6.577A pdb=" N SER A2751 " --> pdb=" O LEU A2772 " (cutoff:3.500A) removed outlier: 7.640A pdb=" N VAL A2774 " --> pdb=" O SER A2751 " (cutoff:3.500A) removed outlier: 5.732A pdb=" N THR A2753 " --> pdb=" O VAL A2774 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 2 through 10 removed outlier: 6.262A pdb=" N GLU B 872 " --> pdb=" O ILE B 841 " (cutoff:3.500A) removed outlier: 7.176A pdb=" N ILE B 841 " --> pdb=" O GLU B 872 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 48 through 53 removed outlier: 3.807A pdb=" N GLN B 50 " --> pdb=" O LEU B 61 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 48 through 53 removed outlier: 3.807A pdb=" N GLN B 50 " --> pdb=" O LEU B 61 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 373 through 376 Processing sheet with id=AC2, first strand: chain 'B' and resid 424 through 429 removed outlier: 6.478A pdb=" N ALA B 437 " --> pdb=" O VAL B 425 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N LEU B 427 " --> pdb=" O THR B 435 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N THR B 435 " --> pdb=" O LEU B 427 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 475 through 478 removed outlier: 6.667A pdb=" N GLY B 495 " --> pdb=" O THR B 734 " (cutoff:3.500A) removed outlier: 7.956A pdb=" N THR B 734 " --> pdb=" O GLY B 495 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 534 through 535 Processing sheet with id=AC5, first strand: chain 'B' and resid 546 through 550 Processing sheet with id=AC6, first strand: chain 'B' and resid 670 through 674 Processing sheet with id=AC7, first strand: chain 'B' and resid 745 through 752 removed outlier: 6.646A pdb=" N VAL B 759 " --> pdb=" O LEU B 747 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N VAL B 749 " --> pdb=" O HIS B 757 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N HIS B 757 " --> pdb=" O VAL B 749 " (cutoff:3.500A) removed outlier: 5.201A pdb=" N VAL B 751 " --> pdb=" O GLY B 755 " (cutoff:3.500A) removed outlier: 7.326A pdb=" N GLY B 755 " --> pdb=" O VAL B 751 " (cutoff:3.500A) removed outlier: 5.717A pdb=" N ASP B 772 " --> pdb=" O ALA B 778 " (cutoff:3.500A) removed outlier: 5.615A pdb=" N ALA B 778 " --> pdb=" O ASP B 772 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 800 through 802 Processing sheet with id=AC9, first strand: chain 'B' and resid 1207 through 1208 Processing sheet with id=AD1, first strand: chain 'B' and resid 2505 through 2506 Processing sheet with id=AD2, first strand: chain 'B' and resid 2603 through 2605 removed outlier: 3.862A pdb=" N ILE B2604 " --> pdb=" O VAL B2615 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N VAL B2615 " --> pdb=" O ILE B2604 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD2 Processing sheet with id=AD3, first strand: chain 'B' and resid 2695 through 2698 removed outlier: 6.276A pdb=" N SER B2695 " --> pdb=" O ILE B2752 " (cutoff:3.500A) removed outlier: 7.444A pdb=" N ILE B2754 " --> pdb=" O SER B2695 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N ASN B2697 " --> pdb=" O ILE B2754 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N SER B2751 " --> pdb=" O LEU B2772 " (cutoff:3.500A) removed outlier: 7.431A pdb=" N VAL B2774 " --> pdb=" O SER B2751 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N THR B2753 " --> pdb=" O VAL B2774 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'C' and resid 2 through 10 removed outlier: 3.607A pdb=" N SER C 843 " --> pdb=" O ALA C 870 " (cutoff:3.500A) removed outlier: 5.517A pdb=" N GLU C 872 " --> pdb=" O ILE C 841 " (cutoff:3.500A) removed outlier: 6.121A pdb=" N ILE C 841 " --> pdb=" O GLU C 872 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'C' and resid 50 through 53 removed outlier: 3.885A pdb=" N GLN C 50 " --> pdb=" O LEU C 61 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ARG C 66 " --> pdb=" O LEU C 62 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'C' and resid 373 through 376 Processing sheet with id=AD7, first strand: chain 'C' and resid 424 through 429 Processing sheet with id=AD8, first strand: chain 'C' and resid 475 through 478 removed outlier: 3.683A pdb=" N LYS C 736 " --> pdb=" O TRP C 493 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N GLY C 495 " --> pdb=" O THR C 734 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N THR C 734 " --> pdb=" O GLY C 495 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 534 through 536 Processing sheet with id=AE1, first strand: chain 'C' and resid 547 through 550 Processing sheet with id=AE2, first strand: chain 'C' and resid 670 through 674 Processing sheet with id=AE3, first strand: chain 'C' and resid 745 through 751 removed outlier: 6.744A pdb=" N VAL C 759 " --> pdb=" O LEU C 747 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N VAL C 749 " --> pdb=" O HIS C 757 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N HIS C 757 " --> pdb=" O VAL C 749 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 800 through 802 Processing sheet with id=AE5, first strand: chain 'C' and resid 1194 through 1196 Processing sheet with id=AE6, first strand: chain 'C' and resid 2242 through 2243 removed outlier: 6.738A pdb=" N LEU C2242 " --> pdb=" O THR C2280 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE6 Processing sheet with id=AE7, first strand: chain 'C' and resid 2505 through 2506 removed outlier: 3.615A pdb=" N THR C2515 " --> pdb=" O TYR C2506 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 2604 through 2605 Processing sheet with id=AE9, first strand: chain 'C' and resid 2695 through 2698 removed outlier: 6.304A pdb=" N SER C2695 " --> pdb=" O ILE C2752 " (cutoff:3.500A) removed outlier: 7.577A pdb=" N ILE C2754 " --> pdb=" O SER C2695 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N ASN C2697 " --> pdb=" O ILE C2754 " (cutoff:3.500A) removed outlier: 6.358A pdb=" N SER C2751 " --> pdb=" O LEU C2772 " (cutoff:3.500A) removed outlier: 7.630A pdb=" N VAL C2774 " --> pdb=" O SER C2751 " (cutoff:3.500A) removed outlier: 5.906A pdb=" N THR C2753 " --> pdb=" O VAL C2774 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'D' and resid 2 through 7 removed outlier: 6.739A pdb=" N ALA D 864 " --> pdb=" O VAL D 848 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N VAL D 848 " --> pdb=" O ALA D 864 " (cutoff:3.500A) removed outlier: 6.438A pdb=" N VAL D 866 " --> pdb=" O MET D 846 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N MET D 846 " --> pdb=" O VAL D 866 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N ILE D 868 " --> pdb=" O LEU D 844 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N LEU D 844 " --> pdb=" O ILE D 868 " (cutoff:3.500A) removed outlier: 6.596A pdb=" N ALA D 870 " --> pdb=" O SER D 842 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'D' and resid 48 through 53 Processing sheet with id=AF3, first strand: chain 'D' and resid 48 through 53 Processing sheet with id=AF4, first strand: chain 'D' and resid 374 through 376 Processing sheet with id=AF5, first strand: chain 'D' and resid 424 through 429 Processing sheet with id=AF6, first strand: chain 'D' and resid 475 through 478 Processing sheet with id=AF7, first strand: chain 'D' and resid 534 through 536 Processing sheet with id=AF8, first strand: chain 'D' and resid 547 through 550 Processing sheet with id=AF9, first strand: chain 'D' and resid 670 through 674 removed outlier: 6.109A pdb=" N VAL D 670 " --> pdb=" O LYS D 681 " (cutoff:3.500A) removed outlier: 6.117A pdb=" N LYS D 681 " --> pdb=" O VAL D 670 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'D' and resid 750 through 752 removed outlier: 3.603A pdb=" N ASP D 752 " --> pdb=" O GLY D 755 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY D 755 " --> pdb=" O ASP D 752 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'D' and resid 800 through 802 removed outlier: 4.242A pdb=" N LEU D 812 " --> pdb=" O TYR D 820 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'D' and resid 1194 through 1196 Processing sheet with id=AG4, first strand: chain 'D' and resid 2505 through 2506 Processing sheet with id=AG5, first strand: chain 'D' and resid 2696 through 2697 2380 hydrogen bonds defined for protein. 6756 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: 23.58 Time building geometry restraints manager: 19.36 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.16 - 1.29: 9300 1.29 - 1.42: 13892 1.42 - 1.55: 33040 1.55 - 1.69: 0 1.69 - 1.82: 612 Bond restraints: 56844 Sorted by residual: bond pdb=" C VAL C2090 " pdb=" O VAL C2090 " ideal model delta sigma weight residual 1.237 1.155 0.081 9.80e-03 1.04e+04 6.87e+01 bond pdb=" N VAL C2090 " pdb=" CA VAL C2090 " ideal model delta sigma weight residual 1.452 1.483 -0.031 1.18e-02 7.18e+03 6.80e+00 bond pdb=" N SER C2692 " pdb=" CA SER C2692 " ideal model delta sigma weight residual 1.459 1.485 -0.026 1.20e-02 6.94e+03 4.52e+00 bond pdb=" CA SER C2692 " pdb=" CB SER C2692 " ideal model delta sigma weight residual 1.530 1.502 0.027 1.56e-02 4.11e+03 3.07e+00 bond pdb=" C VAL C2090 " pdb=" N ASP C2091 " ideal model delta sigma weight residual 1.330 1.309 0.021 1.32e-02 5.74e+03 2.64e+00 ... (remaining 56839 not shown) Histogram of bond angle deviations from ideal: 99.55 - 106.45: 2078 106.45 - 113.34: 31196 113.34 - 120.23: 19688 120.23 - 127.12: 23351 127.12 - 134.01: 727 Bond angle restraints: 77040 Sorted by residual: angle pdb=" C ALA B 553 " pdb=" CA ALA B 553 " pdb=" CB ALA B 553 " ideal model delta sigma weight residual 115.79 110.05 5.74 1.19e+00 7.06e-01 2.32e+01 angle pdb=" C ASP C 661 " pdb=" CA ASP C 661 " pdb=" CB ASP C 661 " ideal model delta sigma weight residual 115.89 110.00 5.89 1.32e+00 5.74e-01 1.99e+01 angle pdb=" C LYS C 726 " pdb=" N VAL C 727 " pdb=" CA VAL C 727 " ideal model delta sigma weight residual 122.13 129.77 -7.64 1.85e+00 2.92e-01 1.71e+01 angle pdb=" N VAL C2661 " pdb=" CA VAL C2661 " pdb=" C VAL C2661 " ideal model delta sigma weight residual 113.53 109.80 3.73 9.80e-01 1.04e+00 1.45e+01 angle pdb=" N VAL A 929 " pdb=" CA VAL A 929 " pdb=" C VAL A 929 " ideal model delta sigma weight residual 111.91 108.63 3.28 8.90e-01 1.26e+00 1.36e+01 ... (remaining 77035 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.95: 32363 17.95 - 35.91: 2002 35.91 - 53.86: 420 53.86 - 71.82: 78 71.82 - 89.77: 13 Dihedral angle restraints: 34876 sinusoidal: 14152 harmonic: 20724 Sorted by residual: dihedral pdb=" CA TYR D 542 " pdb=" C TYR D 542 " pdb=" N HIS D 543 " pdb=" CA HIS D 543 " ideal model delta harmonic sigma weight residual 180.00 152.17 27.83 0 5.00e+00 4.00e-02 3.10e+01 dihedral pdb=" CA LEU D 541 " pdb=" C LEU D 541 " pdb=" N TYR D 542 " pdb=" CA TYR D 542 " ideal model delta harmonic sigma weight residual 180.00 156.51 23.49 0 5.00e+00 4.00e-02 2.21e+01 dihedral pdb=" CA GLN D 650 " pdb=" C GLN D 650 " pdb=" N TRP D 651 " pdb=" CA TRP D 651 " ideal model delta harmonic sigma weight residual -180.00 -157.34 -22.66 0 5.00e+00 4.00e-02 2.05e+01 ... (remaining 34873 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.031: 5573 0.031 - 0.063: 2221 0.063 - 0.094: 593 0.094 - 0.126: 286 0.126 - 0.157: 27 Chirality restraints: 8700 Sorted by residual: chirality pdb=" CA ILE D2548 " pdb=" N ILE D2548 " pdb=" C ILE D2548 " pdb=" CB ILE D2548 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.16 2.00e-01 2.50e+01 6.19e-01 chirality pdb=" CB VAL A2090 " pdb=" CA VAL A2090 " pdb=" CG1 VAL A2090 " pdb=" CG2 VAL A2090 " both_signs ideal model delta sigma weight residual False -2.63 -2.48 -0.15 2.00e-01 2.50e+01 5.27e-01 chirality pdb=" CA VAL C 680 " pdb=" N VAL C 680 " pdb=" C VAL C 680 " pdb=" CB VAL C 680 " both_signs ideal model delta sigma weight residual False 2.44 2.59 -0.14 2.00e-01 2.50e+01 5.22e-01 ... (remaining 8697 not shown) Planarity restraints: 9992 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LYS B 515 " 0.050 5.00e-02 4.00e+02 7.60e-02 9.25e+00 pdb=" N PRO B 516 " -0.132 5.00e-02 4.00e+02 pdb=" CA PRO B 516 " 0.039 5.00e-02 4.00e+02 pdb=" CD PRO B 516 " 0.042 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ILE C1453 " 0.038 5.00e-02 4.00e+02 5.68e-02 5.17e+00 pdb=" N PRO C1454 " -0.098 5.00e-02 4.00e+02 pdb=" CA PRO C1454 " 0.030 5.00e-02 4.00e+02 pdb=" CD PRO C1454 " 0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ILE A1453 " -0.037 5.00e-02 4.00e+02 5.66e-02 5.13e+00 pdb=" N PRO A1454 " 0.098 5.00e-02 4.00e+02 pdb=" CA PRO A1454 " -0.029 5.00e-02 4.00e+02 pdb=" CD PRO A1454 " -0.031 5.00e-02 4.00e+02 ... (remaining 9989 not shown) Histogram of nonbonded interaction distances: 2.15 - 2.70: 1734 2.70 - 3.25: 59431 3.25 - 3.80: 90659 3.80 - 4.35: 111597 4.35 - 4.90: 181612 Nonbonded interactions: 445033 Sorted by model distance: nonbonded pdb=" O SER D1943 " pdb=" OG SER D1943 " model vdw 2.153 2.440 nonbonded pdb=" OG1 THR B2724 " pdb=" OE1 GLU B2725 " model vdw 2.153 2.440 nonbonded pdb=" OG SER D 379 " pdb=" OE1 GLU D 380 " model vdw 2.173 2.440 nonbonded pdb=" OG SER C 379 " pdb=" OE1 GLU C 380 " model vdw 2.189 2.440 nonbonded pdb=" O PRO C2663 " pdb=" OG SER C2666 " model vdw 2.195 2.440 ... (remaining 445028 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model 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: 3.840 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: 0.040 Extract box with map and model: 18.600 Check model and map are aligned: 0.660 Set scattering table: 0.390 Process input model: 126.960 Find NCS groups from input model: 2.780 Set up NCS constraints: 0.300 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:2.510 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 156.100 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6492 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 : 0.003 0.081 56844 Z= 0.174 Angle : 0.529 7.643 77040 Z= 0.275 Chirality : 0.039 0.157 8700 Planarity : 0.004 0.076 9992 Dihedral : 12.210 89.773 21380 Min Nonbonded Distance : 2.153 Molprobity Statistics. All-atom Clashscore : 14.61 Ramachandran Plot: Outliers : 0.09 % Allowed : 5.72 % Favored : 94.20 % Rotamer: Outliers : 5.25 % Allowed : 9.45 % Favored : 85.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.22 (0.10), residues: 7012 helix: 0.91 (0.10), residues: 2761 sheet: -0.49 (0.21), residues: 617 loop : -0.89 (0.11), residues: 3634 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP D 363 HIS 0.004 0.001 HIS B1385 PHE 0.018 0.001 PHE C1917 TYR 0.014 0.001 TYR C1777 ARG 0.004 0.000 ARG A 813 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1630 residues out of total 6244 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 328 poor density : 1302 time to evaluate : 4.602 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: A 20 ASP cc_start: 0.7047 (m-30) cc_final: 0.6703 (m-30) REVERT: A 423 LYS cc_start: 0.8042 (mptt) cc_final: 0.7649 (mmmt) REVERT: A 562 MET cc_start: 0.8820 (ppp) cc_final: 0.7682 (ppp) REVERT: A 747 LEU cc_start: 0.8336 (mm) cc_final: 0.8086 (mm) REVERT: A 754 LYS cc_start: 0.7682 (mptt) cc_final: 0.6597 (mtmt) REVERT: A 772 ASP cc_start: 0.8178 (t0) cc_final: 0.7916 (t0) REVERT: A 784 PHE cc_start: 0.8126 (OUTLIER) cc_final: 0.6996 (m-80) REVERT: A 830 ILE cc_start: 0.8563 (mm) cc_final: 0.8352 (mm) REVERT: A 832 ASP cc_start: 0.7590 (t0) cc_final: 0.7282 (t0) REVERT: A 849 HIS cc_start: 0.4035 (OUTLIER) cc_final: 0.2415 (t-90) REVERT: A 895 LEU cc_start: 0.7265 (OUTLIER) cc_final: 0.6915 (mp) REVERT: A 1090 LYS cc_start: 0.8167 (tptp) cc_final: 0.7862 (tptt) REVERT: A 1124 ARG cc_start: 0.7018 (mmt-90) cc_final: 0.6533 (mmt-90) REVERT: A 1153 VAL cc_start: 0.8093 (OUTLIER) cc_final: 0.7850 (p) REVERT: A 1231 TYR cc_start: 0.5549 (OUTLIER) cc_final: 0.5285 (p90) REVERT: A 1320 GLU cc_start: 0.7963 (tt0) cc_final: 0.7675 (tt0) REVERT: A 1342 MET cc_start: 0.7556 (tpt) cc_final: 0.7340 (tpt) REVERT: A 1349 GLU cc_start: 0.6971 (mp0) cc_final: 0.6761 (mp0) REVERT: A 1359 ARG cc_start: 0.7681 (ptp90) cc_final: 0.7463 (ptp90) REVERT: A 1389 VAL cc_start: 0.8223 (OUTLIER) cc_final: 0.7984 (p) REVERT: A 1398 LEU cc_start: 0.6980 (tp) cc_final: 0.6763 (tp) REVERT: A 1438 ILE cc_start: 0.6742 (OUTLIER) cc_final: 0.6244 (mm) REVERT: A 1473 GLU cc_start: 0.6769 (mt-10) cc_final: 0.6544 (mt-10) REVERT: A 1474 GLU cc_start: 0.7334 (mm-30) cc_final: 0.7059 (mm-30) REVERT: A 1476 CYS cc_start: 0.7947 (m) cc_final: 0.7510 (m) REVERT: A 1480 GLU cc_start: 0.6703 (OUTLIER) cc_final: 0.6300 (tm-30) REVERT: A 1507 MET cc_start: 0.6459 (mmm) cc_final: 0.6133 (mmm) REVERT: A 1715 GLN cc_start: 0.8252 (mm110) cc_final: 0.8019 (mm-40) REVERT: A 1719 ARG cc_start: 0.7318 (mmm-85) cc_final: 0.7107 (mmm-85) REVERT: A 1788 TYR cc_start: 0.8029 (t80) cc_final: 0.7767 (t80) REVERT: A 1804 LYS cc_start: 0.7881 (tptp) cc_final: 0.7475 (tmtt) REVERT: A 1818 LYS cc_start: 0.6812 (ptpp) cc_final: 0.6530 (ptpp) REVERT: A 1822 GLN cc_start: 0.7672 (tp-100) cc_final: 0.7363 (tp40) REVERT: A 1823 ASP cc_start: 0.6719 (OUTLIER) cc_final: 0.6389 (m-30) REVERT: A 1826 ASN cc_start: 0.7820 (m110) cc_final: 0.7360 (m-40) REVERT: A 1830 TYR cc_start: 0.7872 (t80) cc_final: 0.7554 (t80) REVERT: A 1929 ASN cc_start: 0.7061 (OUTLIER) cc_final: 0.6805 (t160) REVERT: A 1931 GLU cc_start: 0.7454 (mt-10) cc_final: 0.7196 (mt-10) REVERT: A 1936 LEU cc_start: 0.8331 (mm) cc_final: 0.8041 (mp) REVERT: A 1940 ASP cc_start: 0.7167 (p0) cc_final: 0.6835 (p0) REVERT: A 1952 GLN cc_start: 0.8179 (tt0) cc_final: 0.7957 (tt0) REVERT: A 2056 LEU cc_start: 0.8261 (mt) cc_final: 0.8043 (mt) REVERT: A 2088 VAL cc_start: 0.8013 (t) cc_final: 0.6900 (t) REVERT: A 2094 CYS cc_start: 0.8097 (m) cc_final: 0.7471 (m) REVERT: A 2096 GLU cc_start: 0.7249 (tp30) cc_final: 0.6913 (tp30) REVERT: A 2186 LEU cc_start: 0.8646 (mt) cc_final: 0.8413 (mt) REVERT: A 2201 MET cc_start: 0.7639 (OUTLIER) cc_final: 0.7355 (tpp) REVERT: A 2211 ILE cc_start: 0.8222 (OUTLIER) cc_final: 0.7945 (pp) REVERT: A 2236 GLN cc_start: 0.7121 (tm-30) cc_final: 0.6836 (tm-30) REVERT: A 2272 MET cc_start: 0.5757 (tpt) cc_final: 0.5535 (tpt) REVERT: A 2513 PHE cc_start: 0.7102 (m-80) cc_final: 0.6529 (m-80) REVERT: A 2530 ARG cc_start: 0.7798 (mmt-90) cc_final: 0.7374 (tpp80) REVERT: A 2552 ARG cc_start: 0.7215 (mmm160) cc_final: 0.6910 (tpt170) REVERT: A 2568 PHE cc_start: 0.7063 (t80) cc_final: 0.6734 (t80) REVERT: A 2575 MET cc_start: 0.7939 (tpp) cc_final: 0.7603 (tpp) REVERT: A 2579 LEU cc_start: 0.7255 (mm) cc_final: 0.6903 (mm) REVERT: A 2721 MET cc_start: 0.7721 (OUTLIER) cc_final: 0.6705 (ptp) REVERT: A 2733 TRP cc_start: 0.7007 (m100) cc_final: 0.6445 (m100) REVERT: A 2749 MET cc_start: 0.7520 (tpp) cc_final: 0.7292 (tpp) REVERT: A 2771 ARG cc_start: 0.8047 (ttm170) cc_final: 0.7827 (ttm170) REVERT: B 377 LEU cc_start: 0.3808 (OUTLIER) cc_final: 0.3016 (mt) REVERT: B 390 LEU cc_start: 0.7840 (OUTLIER) cc_final: 0.7326 (tt) REVERT: B 442 LYS cc_start: 0.7079 (mttt) cc_final: 0.6869 (mttp) REVERT: B 477 HIS cc_start: 0.8119 (m-70) cc_final: 0.7916 (m-70) REVERT: B 501 GLN cc_start: 0.8304 (OUTLIER) cc_final: 0.7534 (pm20) REVERT: B 504 LYS cc_start: 0.9200 (tptp) cc_final: 0.8916 (tptp) REVERT: B 507 GLU cc_start: 0.7555 (OUTLIER) cc_final: 0.6551 (mm-30) REVERT: B 542 TYR cc_start: 0.6120 (OUTLIER) cc_final: 0.5705 (t80) REVERT: B 563 GLU cc_start: 0.6852 (OUTLIER) cc_final: 0.6022 (mp0) REVERT: B 709 ARG cc_start: 0.8122 (mmm-85) cc_final: 0.7860 (mmm-85) REVERT: B 731 PHE cc_start: 0.5955 (m-10) cc_final: 0.5719 (m-10) REVERT: B 754 LYS cc_start: 0.8009 (mtmm) cc_final: 0.7737 (mtmm) REVERT: B 807 GLU cc_start: 0.6963 (mm-30) cc_final: 0.6140 (tm-30) REVERT: B 814 ASP cc_start: 0.7031 (p0) cc_final: 0.6705 (p0) REVERT: B 827 MET cc_start: 0.7115 (tmm) cc_final: 0.6616 (tmm) REVERT: B 868 ILE cc_start: 0.8453 (pt) cc_final: 0.8218 (pt) REVERT: B 872 GLU cc_start: 0.7325 (mp0) cc_final: 0.6450 (mp0) REVERT: B 880 ILE cc_start: 0.8313 (OUTLIER) cc_final: 0.8031 (tt) REVERT: B 1082 LYS cc_start: 0.7691 (mmmt) cc_final: 0.7459 (mmmt) REVERT: B 1087 PHE cc_start: 0.7373 (m-10) cc_final: 0.7143 (m-80) REVERT: B 1124 ARG cc_start: 0.7107 (mtt180) cc_final: 0.6457 (mtt180) REVERT: B 1134 GLU cc_start: 0.7538 (pp20) cc_final: 0.7291 (pp20) REVERT: B 1137 GLN cc_start: 0.8486 (mm-40) cc_final: 0.8107 (mm-40) REVERT: B 1188 HIS cc_start: 0.7152 (m90) cc_final: 0.6800 (m90) REVERT: B 1189 ILE cc_start: 0.7852 (OUTLIER) cc_final: 0.7553 (mm) REVERT: B 1191 GLN cc_start: 0.8303 (pp30) cc_final: 0.7852 (pp30) REVERT: B 1222 LYS cc_start: 0.7303 (mmtm) cc_final: 0.6817 (mmtm) REVERT: B 1253 ASP cc_start: 0.7429 (t0) cc_final: 0.7217 (t0) REVERT: B 1263 ASN cc_start: 0.7798 (t0) cc_final: 0.7549 (t0) REVERT: B 1335 ASP cc_start: 0.8022 (t70) cc_final: 0.7266 (t70) REVERT: B 1337 ASN cc_start: 0.8254 (m-40) cc_final: 0.7829 (m-40) REVERT: B 1339 LEU cc_start: 0.8355 (mm) cc_final: 0.8055 (mm) REVERT: B 1368 GLN cc_start: 0.8170 (mt0) cc_final: 0.7968 (mt0) REVERT: B 1371 LEU cc_start: 0.8624 (mt) cc_final: 0.8282 (mp) REVERT: B 1377 THR cc_start: 0.7659 (p) cc_final: 0.7405 (t) REVERT: B 1440 SER cc_start: 0.7642 (t) cc_final: 0.7161 (t) REVERT: B 1442 GLU cc_start: 0.7427 (tt0) cc_final: 0.7169 (tt0) REVERT: B 1517 GLU cc_start: 0.7219 (mm-30) cc_final: 0.6938 (mm-30) REVERT: B 1790 ILE cc_start: 0.7475 (mt) cc_final: 0.7245 (mt) REVERT: B 1804 LYS cc_start: 0.8320 (mtpp) cc_final: 0.8116 (mtpp) REVERT: B 1828 GLN cc_start: 0.7949 (tp40) cc_final: 0.7531 (tp40) REVERT: B 1832 GLU cc_start: 0.7651 (OUTLIER) cc_final: 0.7353 (mm-30) REVERT: B 1838 THR cc_start: 0.7860 (OUTLIER) cc_final: 0.7608 (p) REVERT: B 1842 MET cc_start: 0.6380 (ttp) cc_final: 0.6141 (ttp) REVERT: B 1929 ASN cc_start: 0.7267 (m110) cc_final: 0.6840 (t0) REVERT: B 1950 VAL cc_start: 0.7979 (p) cc_final: 0.7636 (m) REVERT: B 1961 MET cc_start: 0.7113 (OUTLIER) cc_final: 0.5495 (ppp) REVERT: B 2027 ASP cc_start: 0.7903 (p0) cc_final: 0.7662 (p0) REVERT: B 2029 MET cc_start: 0.7533 (mtp) cc_final: 0.7203 (mtp) REVERT: B 2041 GLU cc_start: 0.7746 (tm-30) cc_final: 0.7335 (tm-30) REVERT: B 2044 LEU cc_start: 0.8257 (OUTLIER) cc_final: 0.7899 (tt) REVERT: B 2053 GLN cc_start: 0.6644 (mp10) cc_final: 0.6393 (mp-120) REVERT: B 2056 LEU cc_start: 0.8369 (OUTLIER) cc_final: 0.8110 (mm) REVERT: B 2063 LYS cc_start: 0.8042 (tttt) cc_final: 0.7763 (tttt) REVERT: B 2169 PHE cc_start: 0.8251 (t80) cc_final: 0.7967 (t80) REVERT: B 2214 GLU cc_start: 0.7437 (tp30) cc_final: 0.7207 (tp30) REVERT: B 2215 LEU cc_start: 0.8035 (mt) cc_final: 0.7796 (mt) REVERT: B 2552 ARG cc_start: 0.5873 (tpt90) cc_final: 0.5128 (tpt-90) REVERT: B 2555 ILE cc_start: 0.8647 (pt) cc_final: 0.8325 (tp) REVERT: B 2559 LEU cc_start: 0.9065 (mt) cc_final: 0.8719 (mt) REVERT: B 2654 MET cc_start: 0.7011 (mtp) cc_final: 0.6568 (mtp) REVERT: B 2668 GLU cc_start: 0.7917 (mt-10) cc_final: 0.7555 (mt-10) REVERT: B 2669 ASP cc_start: 0.8203 (t70) cc_final: 0.7743 (t0) REVERT: B 2675 PHE cc_start: 0.7716 (t80) cc_final: 0.7488 (t80) REVERT: C 20 ASP cc_start: 0.7143 (m-30) cc_final: 0.6777 (m-30) REVERT: C 27 GLU cc_start: 0.7947 (mm-30) cc_final: 0.7583 (mm-30) REVERT: C 70 ILE cc_start: 0.8012 (OUTLIER) cc_final: 0.7562 (tp) REVERT: C 72 PHE cc_start: 0.7794 (p90) cc_final: 0.7255 (p90) REVERT: C 369 THR cc_start: 0.6819 (OUTLIER) cc_final: 0.6417 (p) REVERT: C 370 LYS cc_start: 0.7422 (mmmt) cc_final: 0.7156 (mmmt) REVERT: C 389 GLU cc_start: 0.5932 (mp0) cc_final: 0.5454 (mp0) REVERT: C 411 HIS cc_start: 0.7149 (t70) cc_final: 0.6726 (t70) REVERT: C 416 PHE cc_start: 0.8263 (t80) cc_final: 0.7924 (t80) REVERT: C 433 ARG cc_start: 0.6843 (ttt90) cc_final: 0.6447 (ttm-80) REVERT: C 439 GLU cc_start: 0.7945 (tm-30) cc_final: 0.7524 (tm-30) REVERT: C 442 LYS cc_start: 0.7211 (mttt) cc_final: 0.6989 (mmmt) REVERT: C 653 LEU cc_start: 0.5329 (OUTLIER) cc_final: 0.4521 (pt) REVERT: C 660 GLU cc_start: 0.7509 (pp20) cc_final: 0.6721 (tp30) REVERT: C 794 GLN cc_start: 0.7504 (OUTLIER) cc_final: 0.7083 (pm20) REVERT: C 834 ASP cc_start: 0.7157 (p0) cc_final: 0.6901 (p0) REVERT: C 835 TRP cc_start: 0.7068 (m100) cc_final: 0.5952 (m100) REVERT: C 868 ILE cc_start: 0.8454 (mm) cc_final: 0.7907 (mt) REVERT: C 873 LYS cc_start: 0.7353 (tttt) cc_final: 0.7037 (tttt) REVERT: C 877 MET cc_start: 0.7611 (ttm) cc_final: 0.7398 (ttm) REVERT: C 1124 ARG cc_start: 0.6671 (mmt180) cc_final: 0.4963 (mmt180) REVERT: C 1167 ASP cc_start: 0.7554 (m-30) cc_final: 0.7297 (m-30) REVERT: C 1173 LEU cc_start: 0.8107 (OUTLIER) cc_final: 0.7901 (tp) REVERT: C 1253 ASP cc_start: 0.7687 (t0) cc_final: 0.7453 (t0) REVERT: C 1279 LEU cc_start: 0.4310 (OUTLIER) cc_final: 0.3648 (mt) REVERT: C 1363 LEU cc_start: 0.7329 (mt) cc_final: 0.7118 (mp) REVERT: C 1374 GLN cc_start: 0.7488 (mm-40) cc_final: 0.7263 (mm-40) REVERT: C 1398 LEU cc_start: 0.5126 (OUTLIER) cc_final: 0.4496 (tt) REVERT: C 1426 MET cc_start: 0.5910 (mmt) cc_final: 0.5647 (mmt) REVERT: C 1431 SER cc_start: 0.8298 (OUTLIER) cc_final: 0.7999 (t) REVERT: C 1439 LEU cc_start: 0.7626 (tp) cc_final: 0.7263 (tt) REVERT: C 1522 ARG cc_start: 0.7556 (ttp80) cc_final: 0.7096 (ttp80) REVERT: C 1690 MET cc_start: 0.1835 (tpp) cc_final: 0.0977 (tpp) REVERT: C 1789 SER cc_start: 0.7862 (t) cc_final: 0.7643 (t) REVERT: C 1807 HIS cc_start: 0.6899 (t-90) cc_final: 0.6401 (t-90) REVERT: C 1826 ASN cc_start: 0.7481 (m-40) cc_final: 0.7265 (m-40) REVERT: C 1828 GLN cc_start: 0.7940 (mt0) cc_final: 0.7691 (tt0) REVERT: C 1846 MET cc_start: 0.7524 (OUTLIER) cc_final: 0.7136 (ttt) REVERT: C 1920 TYR cc_start: 0.7313 (t80) cc_final: 0.6972 (t80) REVERT: C 1932 HIS cc_start: 0.6950 (OUTLIER) cc_final: 0.6670 (m-70) REVERT: C 1951 PHE cc_start: 0.8059 (t80) cc_final: 0.7485 (t80) REVERT: C 1955 ILE cc_start: 0.8417 (mm) cc_final: 0.8121 (mm) REVERT: C 2029 MET cc_start: 0.6565 (mtm) cc_final: 0.6111 (mtm) REVERT: C 2052 ASP cc_start: 0.7628 (t0) cc_final: 0.7401 (t0) REVERT: C 2063 LYS cc_start: 0.8152 (tttp) cc_final: 0.7885 (tttp) REVERT: C 2067 PHE cc_start: 0.7979 (m-80) cc_final: 0.7657 (m-80) REVERT: C 2069 ARG cc_start: 0.7096 (mtp-110) cc_final: 0.6840 (mtp-110) REVERT: C 2178 MET cc_start: 0.7380 (pmm) cc_final: 0.6461 (ptp) REVERT: C 2215 LEU cc_start: 0.7835 (OUTLIER) cc_final: 0.7628 (tp) REVERT: C 2225 PHE cc_start: 0.7410 (t80) cc_final: 0.6791 (t80) REVERT: C 2235 GLN cc_start: 0.8121 (pt0) cc_final: 0.7895 (pt0) REVERT: C 2256 MET cc_start: 0.4869 (mmp) cc_final: 0.4440 (mmp) REVERT: C 2291 VAL cc_start: 0.5288 (OUTLIER) cc_final: 0.4736 (t) REVERT: C 2515 THR cc_start: 0.8250 (t) cc_final: 0.7786 (p) REVERT: C 2534 ARG cc_start: 0.7946 (OUTLIER) cc_final: 0.7477 (ptm-80) REVERT: C 2536 LEU cc_start: 0.8226 (mm) cc_final: 0.7956 (mm) REVERT: C 2564 ASN cc_start: 0.5381 (OUTLIER) cc_final: 0.4467 (m110) REVERT: C 2642 ARG cc_start: 0.6570 (mtp180) cc_final: 0.6259 (mtp180) REVERT: C 2654 MET cc_start: 0.5777 (mtp) cc_final: 0.5509 (mtp) REVERT: C 2673 GLU cc_start: 0.6707 (pp20) cc_final: 0.6453 (pp20) REVERT: C 2675 PHE cc_start: 0.7795 (t80) cc_final: 0.7493 (t80) REVERT: C 2723 MET cc_start: 0.5671 (mmm) cc_final: 0.5377 (mmm) REVERT: C 2744 GLU cc_start: 0.7444 (mt-10) cc_final: 0.7119 (mt-10) REVERT: D 15 GLU cc_start: 0.7753 (mp0) cc_final: 0.7498 (mp0) REVERT: D 20 ASP cc_start: 0.7620 (m-30) cc_final: 0.7319 (m-30) REVERT: D 27 GLU cc_start: 0.7845 (tm-30) cc_final: 0.7452 (tm-30) REVERT: D 49 LYS cc_start: 0.6794 (OUTLIER) cc_final: 0.4803 (tttm) REVERT: D 390 LEU cc_start: 0.8433 (OUTLIER) cc_final: 0.8109 (tt) REVERT: D 422 GLU cc_start: 0.7121 (pm20) cc_final: 0.6856 (pm20) REVERT: D 475 SER cc_start: 0.8075 (p) cc_final: 0.7770 (m) REVERT: D 482 TYR cc_start: 0.6370 (p90) cc_final: 0.5937 (p90) REVERT: D 492 TYR cc_start: 0.6768 (m-80) cc_final: 0.6526 (m-80) REVERT: D 543 HIS cc_start: 0.4473 (OUTLIER) cc_final: -0.0325 (t-90) REVERT: D 572 CYS cc_start: 0.0789 (OUTLIER) cc_final: 0.0275 (m) REVERT: D 650 GLN cc_start: 0.6623 (OUTLIER) cc_final: 0.5162 (pm20) REVERT: D 665 VAL cc_start: -0.3410 (OUTLIER) cc_final: -0.4526 (m) REVERT: D 746 ILE cc_start: 0.8401 (mm) cc_final: 0.7761 (mm) REVERT: D 771 PHE cc_start: 0.5929 (m-80) cc_final: 0.5703 (m-10) REVERT: D 813 ARG cc_start: 0.4921 (OUTLIER) cc_final: 0.4152 (ttp-170) REVERT: D 868 ILE cc_start: 0.8858 (OUTLIER) cc_final: 0.8442 (pt) REVERT: D 878 GLN cc_start: 0.7059 (OUTLIER) cc_final: 0.6669 (mp-120) REVERT: D 889 ARG cc_start: 0.8549 (ptm-80) cc_final: 0.8346 (ptm-80) REVERT: D 893 MET cc_start: 0.7631 (ptp) cc_final: 0.7415 (ptp) REVERT: D 897 GLN cc_start: 0.7794 (mm-40) cc_final: 0.7547 (mm-40) REVERT: D 915 ARG cc_start: 0.7700 (mtt-85) cc_final: 0.7213 (mtt-85) REVERT: D 1088 ILE cc_start: 0.7203 (OUTLIER) cc_final: 0.6859 (mm) REVERT: D 1107 SER cc_start: 0.8075 (t) cc_final: 0.7677 (p) REVERT: D 1124 ARG cc_start: 0.7170 (mtp85) cc_final: 0.6922 (mtt180) REVERT: D 1143 GLU cc_start: 0.7396 (tm-30) cc_final: 0.7133 (tm-30) REVERT: D 1159 CYS cc_start: 0.8115 (t) cc_final: 0.7861 (t) REVERT: D 1167 ASP cc_start: 0.6098 (OUTLIER) cc_final: 0.5830 (t0) REVERT: D 1173 LEU cc_start: 0.7271 (OUTLIER) cc_final: 0.7057 (tt) REVERT: D 1179 CYS cc_start: 0.7194 (OUTLIER) cc_final: 0.5502 (t) REVERT: D 1187 GLU cc_start: 0.7316 (OUTLIER) cc_final: 0.5159 (mp0) REVERT: D 1222 LYS cc_start: 0.7739 (tmtt) cc_final: 0.7434 (tmtt) REVERT: D 1241 LYS cc_start: 0.7858 (mtmm) cc_final: 0.7577 (mtmm) REVERT: D 1242 THR cc_start: 0.7630 (OUTLIER) cc_final: 0.7417 (p) REVERT: D 1244 ILE cc_start: 0.6572 (OUTLIER) cc_final: 0.5736 (mm) REVERT: D 1293 TYR cc_start: 0.7999 (t80) cc_final: 0.7542 (t80) REVERT: D 1314 MET cc_start: 0.4810 (ttt) cc_final: 0.4437 (ttt) REVERT: D 1330 GLU cc_start: 0.7133 (OUTLIER) cc_final: 0.5634 (pt0) REVERT: D 1331 ARG cc_start: 0.7991 (tpt90) cc_final: 0.7699 (tpp-160) REVERT: D 1381 ASP cc_start: 0.6675 (OUTLIER) cc_final: 0.6139 (m-30) REVERT: D 1407 LYS cc_start: 0.8092 (mtpp) cc_final: 0.7814 (mtmm) REVERT: D 1474 GLU cc_start: 0.7124 (mm-30) cc_final: 0.6863 (mm-30) REVERT: D 1480 GLU cc_start: 0.6927 (tm-30) cc_final: 0.6498 (tm-30) REVERT: D 1511 GLU cc_start: 0.7130 (tm-30) cc_final: 0.6784 (tm-30) REVERT: D 1690 MET cc_start: -0.0111 (mpp) cc_final: -0.0485 (mpp) REVERT: D 1794 GLN cc_start: 0.7921 (tp-100) cc_final: 0.7649 (tp-100) REVERT: D 1847 ASP cc_start: 0.7466 (t0) cc_final: 0.7058 (t0) REVERT: D 1924 LEU cc_start: 0.7834 (OUTLIER) cc_final: 0.7601 (mm) REVERT: D 1952 GLN cc_start: 0.7505 (tp40) cc_final: 0.7028 (tp40) REVERT: D 2040 PHE cc_start: 0.7392 (m-80) cc_final: 0.6918 (m-10) REVERT: D 2180 ILE cc_start: 0.7086 (mt) cc_final: 0.6454 (mt) REVERT: D 2184 MET cc_start: 0.7852 (tmm) cc_final: 0.7266 (tmm) REVERT: D 2193 LEU cc_start: 0.7557 (mt) cc_final: 0.7308 (mt) REVERT: D 2239 ASP cc_start: 0.8063 (m-30) cc_final: 0.7830 (m-30) REVERT: D 2562 LYS cc_start: 0.8810 (tppt) cc_final: 0.8544 (tptp) REVERT: D 2579 LEU cc_start: 0.7831 (mm) cc_final: 0.7158 (mm) REVERT: D 2654 MET cc_start: 0.8122 (mtp) cc_final: 0.7537 (mtp) REVERT: D 2691 ILE cc_start: 0.8415 (mt) cc_final: 0.8060 (mp) REVERT: D 2723 MET cc_start: 0.7070 (tpp) cc_final: 0.6590 (tpp) outliers start: 328 outliers final: 107 residues processed: 1536 average time/residue: 0.5771 time to fit residues: 1467.1974 Evaluate side-chains 1356 residues out of total 6244 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 166 poor density : 1190 time to evaluate : 4.619 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 74 VAL Chi-restraints excluded: chain A residue 377 LEU Chi-restraints excluded: chain A residue 411 HIS Chi-restraints excluded: chain A residue 436 VAL Chi-restraints excluded: chain A residue 461 THR Chi-restraints excluded: chain A residue 784 PHE Chi-restraints excluded: chain A residue 803 THR Chi-restraints excluded: chain A residue 806 GLN Chi-restraints excluded: chain A residue 836 LEU Chi-restraints excluded: chain A residue 849 HIS Chi-restraints excluded: chain A residue 872 GLU Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 1110 ASP Chi-restraints excluded: chain A residue 1153 VAL Chi-restraints excluded: chain A residue 1231 TYR Chi-restraints excluded: chain A residue 1238 CYS Chi-restraints excluded: chain A residue 1262 THR Chi-restraints excluded: chain A residue 1267 LEU Chi-restraints excluded: chain A residue 1389 VAL Chi-restraints excluded: chain A residue 1405 LEU Chi-restraints excluded: chain A residue 1438 ILE Chi-restraints excluded: chain A residue 1439 LEU Chi-restraints excluded: chain A residue 1441 VAL Chi-restraints excluded: chain A residue 1480 GLU Chi-restraints excluded: chain A residue 1490 ILE Chi-restraints excluded: chain A residue 1823 ASP Chi-restraints excluded: chain A residue 1846 MET Chi-restraints excluded: chain A residue 1929 ASN Chi-restraints excluded: chain A residue 1932 HIS Chi-restraints excluded: chain A residue 2041 GLU Chi-restraints excluded: chain A residue 2042 VAL Chi-restraints excluded: chain A residue 2095 LEU Chi-restraints excluded: chain A residue 2201 MET Chi-restraints excluded: chain A residue 2211 ILE Chi-restraints excluded: chain A residue 2269 THR Chi-restraints excluded: chain A residue 2592 ASP Chi-restraints excluded: chain A residue 2721 MET Chi-restraints excluded: chain A residue 2746 PHE Chi-restraints excluded: chain A residue 2766 ASN Chi-restraints excluded: chain B residue 9 HIS Chi-restraints excluded: chain B residue 11 LEU Chi-restraints excluded: chain B residue 377 LEU Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 501 GLN Chi-restraints excluded: chain B residue 507 GLU Chi-restraints excluded: chain B residue 525 MET Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 542 TYR Chi-restraints excluded: chain B residue 551 ILE Chi-restraints excluded: chain B residue 560 VAL Chi-restraints excluded: chain B residue 563 GLU Chi-restraints excluded: chain B residue 756 VAL Chi-restraints excluded: chain B residue 880 ILE Chi-restraints excluded: chain B residue 881 LEU Chi-restraints excluded: chain B residue 914 HIS Chi-restraints excluded: chain B residue 1089 LEU Chi-restraints excluded: chain B residue 1189 ILE Chi-restraints excluded: chain B residue 1229 THR Chi-restraints excluded: chain B residue 1231 TYR Chi-restraints excluded: chain B residue 1233 ASP Chi-restraints excluded: chain B residue 1255 LEU Chi-restraints excluded: chain B residue 1329 LEU Chi-restraints excluded: chain B residue 1473 GLU Chi-restraints excluded: chain B residue 1480 GLU Chi-restraints excluded: chain B residue 1806 ASN Chi-restraints excluded: chain B residue 1832 GLU Chi-restraints excluded: chain B residue 1838 THR Chi-restraints excluded: chain B residue 1869 ASN Chi-restraints excluded: chain B residue 1961 MET Chi-restraints excluded: chain B residue 2030 THR Chi-restraints excluded: chain B residue 2044 LEU Chi-restraints excluded: chain B residue 2056 LEU Chi-restraints excluded: chain B residue 2090 VAL Chi-restraints excluded: chain B residue 2101 LYS Chi-restraints excluded: chain B residue 2166 LEU Chi-restraints excluded: chain B residue 2175 PHE Chi-restraints excluded: chain B residue 2539 CYS Chi-restraints excluded: chain B residue 2564 ASN Chi-restraints excluded: chain B residue 2649 GLN Chi-restraints excluded: chain B residue 2677 LEU Chi-restraints excluded: chain B residue 2687 VAL Chi-restraints excluded: chain B residue 2693 PHE Chi-restraints excluded: chain B residue 2722 SER Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 369 THR Chi-restraints excluded: chain C residue 432 ILE Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 653 LEU Chi-restraints excluded: chain C residue 685 THR Chi-restraints excluded: chain C residue 705 LEU Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 750 ASN Chi-restraints excluded: chain C residue 773 LEU Chi-restraints excluded: chain C residue 794 GLN Chi-restraints excluded: chain C residue 836 LEU Chi-restraints excluded: chain C residue 841 ILE Chi-restraints excluded: chain C residue 872 GLU Chi-restraints excluded: chain C residue 881 LEU Chi-restraints excluded: chain C residue 916 CYS Chi-restraints excluded: chain C residue 1173 LEU Chi-restraints excluded: chain C residue 1209 THR Chi-restraints excluded: chain C residue 1214 VAL Chi-restraints excluded: chain C residue 1234 CYS Chi-restraints excluded: chain C residue 1279 LEU Chi-restraints excluded: chain C residue 1339 LEU Chi-restraints excluded: chain C residue 1373 GLN Chi-restraints excluded: chain C residue 1398 LEU Chi-restraints excluded: chain C residue 1431 SER Chi-restraints excluded: chain C residue 1838 THR Chi-restraints excluded: chain C residue 1846 MET Chi-restraints excluded: chain C residue 1932 HIS Chi-restraints excluded: chain C residue 1941 VAL Chi-restraints excluded: chain C residue 1959 LYS Chi-restraints excluded: chain C residue 2090 VAL Chi-restraints excluded: chain C residue 2098 LEU Chi-restraints excluded: chain C residue 2203 ASP Chi-restraints excluded: chain C residue 2215 LEU Chi-restraints excluded: chain C residue 2291 VAL Chi-restraints excluded: chain C residue 2525 ARG Chi-restraints excluded: chain C residue 2534 ARG Chi-restraints excluded: chain C residue 2548 ILE Chi-restraints excluded: chain C residue 2564 ASN Chi-restraints excluded: chain D residue 8 VAL Chi-restraints excluded: chain D residue 49 LYS Chi-restraints excluded: chain D residue 381 LEU Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 401 TYR Chi-restraints excluded: chain D residue 467 GLU Chi-restraints excluded: chain D residue 512 LYS Chi-restraints excluded: chain D residue 534 VAL Chi-restraints excluded: chain D residue 543 HIS Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 563 GLU Chi-restraints excluded: chain D residue 572 CYS Chi-restraints excluded: chain D residue 650 GLN Chi-restraints excluded: chain D residue 651 TRP Chi-restraints excluded: chain D residue 665 VAL Chi-restraints excluded: chain D residue 705 LEU Chi-restraints excluded: chain D residue 799 VAL Chi-restraints excluded: chain D residue 813 ARG Chi-restraints excluded: chain D residue 868 ILE Chi-restraints excluded: chain D residue 877 MET Chi-restraints excluded: chain D residue 878 GLN Chi-restraints excluded: chain D residue 911 PHE Chi-restraints excluded: chain D residue 912 ILE Chi-restraints excluded: chain D residue 917 ASP Chi-restraints excluded: chain D residue 1088 ILE Chi-restraints excluded: chain D residue 1098 LEU Chi-restraints excluded: chain D residue 1167 ASP Chi-restraints excluded: chain D residue 1173 LEU Chi-restraints excluded: chain D residue 1179 CYS Chi-restraints excluded: chain D residue 1187 GLU Chi-restraints excluded: chain D residue 1189 ILE Chi-restraints excluded: chain D residue 1211 CYS Chi-restraints excluded: chain D residue 1231 TYR Chi-restraints excluded: chain D residue 1242 THR Chi-restraints excluded: chain D residue 1244 ILE Chi-restraints excluded: chain D residue 1274 HIS Chi-restraints excluded: chain D residue 1330 GLU Chi-restraints excluded: chain D residue 1381 ASP Chi-restraints excluded: chain D residue 1478 VAL Chi-restraints excluded: chain D residue 1869 ASN Chi-restraints excluded: chain D residue 1924 LEU Chi-restraints excluded: chain D residue 1943 SER Chi-restraints excluded: chain D residue 2058 GLN Chi-restraints excluded: chain D residue 2307 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 708 random chunks: chunk 597 optimal weight: 5.9990 chunk 536 optimal weight: 3.9990 chunk 297 optimal weight: 1.9990 chunk 183 optimal weight: 4.9990 chunk 361 optimal weight: 2.9990 chunk 286 optimal weight: 0.9990 chunk 554 optimal weight: 4.9990 chunk 214 optimal weight: 5.9990 chunk 337 optimal weight: 6.9990 chunk 413 optimal weight: 2.9990 chunk 642 optimal weight: 4.9990 overall best weight: 2.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 421 ASN A 469 GLN A 782 ASN A 816 ASN ** A 914 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1274 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1794 GLN A1952 GLN A2038 ASN A2262 HIS A2553 HIS A2680 ASN B 9 HIS ** B 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 403 ASN B 410 HIS ** B 411 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 732 GLN B 780 GLN B 782 ASN ** B 806 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1274 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1281 GLN B1362 HIS B1368 GLN B1451 ASN B1508 GLN B1705 ASN ** B1822 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1826 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1840 ASN ** B1952 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1963 GLN B2060 ASN ** B2093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2587 GLN B2629 GLN B2630 ASN B2680 ASN C 441 ASN C 469 GLN ** C 477 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 501 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 513 ASN ** C 543 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 664 ASN C 782 ASN C 794 GLN ** C 849 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1176 ASN C1373 GLN C1822 GLN C1828 GLN C2253 GLN C2551 ASN ** C2564 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C2614 GLN D 9 HIS D 41 ASN ** D 411 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 794 GLN ** D 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1084 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1137 GLN D1281 GLN ** D1290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1508 GLN D1794 GLN D1852 GLN D1919 ASN D2301 GLN D2551 ASN ** D2566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D2587 GLN D2629 GLN D2641 HIS ** D2680 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6599 moved from start: 0.1239 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.056 56844 Z= 0.367 Angle : 0.673 10.167 77040 Z= 0.347 Chirality : 0.045 0.375 8700 Planarity : 0.005 0.075 9992 Dihedral : 8.103 85.683 7955 Min Nonbonded Distance : 1.991 Molprobity Statistics. All-atom Clashscore : 21.35 Ramachandran Plot: Outliers : 0.10 % Allowed : 7.77 % Favored : 92.13 % Rotamer: Outliers : 5.24 % Allowed : 14.21 % Favored : 80.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: -0.57 (0.10), residues: 7012 helix: 0.54 (0.10), residues: 2802 sheet: -0.55 (0.21), residues: 605 loop : -1.07 (0.11), residues: 3605 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP C 362 HIS 0.013 0.001 HIS C1946 PHE 0.028 0.002 PHE D1087 TYR 0.026 0.002 TYR A 542 ARG 0.008 0.000 ARG A 813 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1538 residues out of total 6244 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 327 poor density : 1211 time to evaluate : 4.746 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: A 16 ASP cc_start: 0.7790 (t0) cc_final: 0.7039 (t0) REVERT: A 20 ASP cc_start: 0.7180 (m-30) cc_final: 0.6727 (m-30) REVERT: A 423 LYS cc_start: 0.8099 (mptt) cc_final: 0.7691 (mmmt) REVERT: A 471 GLU cc_start: 0.8357 (mp0) cc_final: 0.8139 (mp0) REVERT: A 669 LYS cc_start: 0.7169 (tptt) cc_final: 0.6892 (tptt) REVERT: A 747 LEU cc_start: 0.8401 (mm) cc_final: 0.8156 (mm) REVERT: A 754 LYS cc_start: 0.7841 (mptt) cc_final: 0.6843 (mtmt) REVERT: A 772 ASP cc_start: 0.8187 (t0) cc_final: 0.7918 (t0) REVERT: A 784 PHE cc_start: 0.8237 (OUTLIER) cc_final: 0.7055 (m-80) REVERT: A 812 LEU cc_start: 0.7558 (mt) cc_final: 0.7322 (mm) REVERT: A 827 MET cc_start: 0.7421 (mmt) cc_final: 0.6807 (mpp) REVERT: A 849 HIS cc_start: 0.3999 (OUTLIER) cc_final: 0.2841 (t-90) REVERT: A 895 LEU cc_start: 0.7236 (OUTLIER) cc_final: 0.6898 (mp) REVERT: A 1089 LEU cc_start: 0.8115 (OUTLIER) cc_final: 0.7898 (mm) REVERT: A 1090 LYS cc_start: 0.8301 (tptp) cc_final: 0.7965 (tptt) REVERT: A 1124 ARG cc_start: 0.7152 (mmt-90) cc_final: 0.6705 (tpp-160) REVERT: A 1231 TYR cc_start: 0.5760 (OUTLIER) cc_final: 0.5446 (p90) REVERT: A 1236 GLU cc_start: 0.7565 (pp20) cc_final: 0.7238 (pp20) REVERT: A 1320 GLU cc_start: 0.8006 (tt0) cc_final: 0.7712 (tt0) REVERT: A 1342 MET cc_start: 0.7707 (tpt) cc_final: 0.7400 (tpt) REVERT: A 1349 GLU cc_start: 0.6953 (mp0) cc_final: 0.6724 (mp0) REVERT: A 1359 ARG cc_start: 0.7714 (ptp90) cc_final: 0.7490 (ptp90) REVERT: A 1389 VAL cc_start: 0.8282 (OUTLIER) cc_final: 0.8042 (p) REVERT: A 1398 LEU cc_start: 0.7175 (tp) cc_final: 0.6878 (tp) REVERT: A 1473 GLU cc_start: 0.6905 (mt-10) cc_final: 0.6682 (mt-10) REVERT: A 1474 GLU cc_start: 0.7427 (mm-30) cc_final: 0.7100 (mm-30) REVERT: A 1476 CYS cc_start: 0.8096 (m) cc_final: 0.7670 (m) REVERT: A 1483 ILE cc_start: 0.8262 (tp) cc_final: 0.8039 (tp) REVERT: A 1507 MET cc_start: 0.6386 (mmm) cc_final: 0.6101 (mmm) REVERT: A 1714 MET cc_start: 0.7161 (mtt) cc_final: 0.6437 (mtm) REVERT: A 1715 GLN cc_start: 0.8286 (mm110) cc_final: 0.8067 (mm-40) REVERT: A 1719 ARG cc_start: 0.7315 (mmm-85) cc_final: 0.7025 (mmm-85) REVERT: A 1784 LEU cc_start: 0.8375 (mt) cc_final: 0.8163 (mp) REVERT: A 1818 LYS cc_start: 0.6848 (ptpp) cc_final: 0.6572 (ptpp) REVERT: A 1822 GLN cc_start: 0.7708 (tp-100) cc_final: 0.7341 (tp40) REVERT: A 1823 ASP cc_start: 0.6789 (OUTLIER) cc_final: 0.6453 (m-30) REVERT: A 1826 ASN cc_start: 0.7867 (m110) cc_final: 0.7400 (m-40) REVERT: A 1830 TYR cc_start: 0.7981 (t80) cc_final: 0.7656 (t80) REVERT: A 1929 ASN cc_start: 0.7051 (OUTLIER) cc_final: 0.6845 (t0) REVERT: A 1931 GLU cc_start: 0.7576 (mt-10) cc_final: 0.7317 (mt-10) REVERT: A 1936 LEU cc_start: 0.8345 (mm) cc_final: 0.8065 (mp) REVERT: A 1952 GLN cc_start: 0.8228 (tt0) cc_final: 0.7902 (tt0) REVERT: A 2048 ILE cc_start: 0.7606 (OUTLIER) cc_final: 0.7042 (mt) REVERT: A 2094 CYS cc_start: 0.8082 (m) cc_final: 0.7558 (m) REVERT: A 2096 GLU cc_start: 0.7442 (tp30) cc_final: 0.7091 (tp30) REVERT: A 2186 LEU cc_start: 0.8707 (mt) cc_final: 0.8444 (mt) REVERT: A 2236 GLN cc_start: 0.7160 (tm-30) cc_final: 0.6889 (tm-30) REVERT: A 2240 LEU cc_start: 0.5896 (OUTLIER) cc_final: 0.5621 (pp) REVERT: A 2256 MET cc_start: 0.7781 (mmt) cc_final: 0.7446 (mmp) REVERT: A 2257 ARG cc_start: 0.7831 (mmm160) cc_final: 0.7069 (mmm160) REVERT: A 2272 MET cc_start: 0.5808 (tpt) cc_final: 0.5569 (tpt) REVERT: A 2513 PHE cc_start: 0.7122 (m-80) cc_final: 0.6508 (m-80) REVERT: A 2568 PHE cc_start: 0.7148 (t80) cc_final: 0.6882 (t80) REVERT: A 2721 MET cc_start: 0.7683 (OUTLIER) cc_final: 0.6588 (ptp) REVERT: A 2733 TRP cc_start: 0.7078 (m100) cc_final: 0.6465 (m100) REVERT: A 2749 MET cc_start: 0.7543 (tpp) cc_final: 0.7291 (tpp) REVERT: A 2784 LYS cc_start: 0.8517 (pttm) cc_final: 0.8267 (pttm) REVERT: B 377 LEU cc_start: 0.4081 (OUTLIER) cc_final: 0.3180 (mt) REVERT: B 390 LEU cc_start: 0.7839 (OUTLIER) cc_final: 0.7285 (tt) REVERT: B 442 LYS cc_start: 0.7224 (mttt) cc_final: 0.6967 (mttp) REVERT: B 501 GLN cc_start: 0.8497 (OUTLIER) cc_final: 0.7697 (pm20) REVERT: B 507 GLU cc_start: 0.7600 (OUTLIER) cc_final: 0.6832 (mm-30) REVERT: B 542 TYR cc_start: 0.6421 (OUTLIER) cc_final: 0.6036 (t80) REVERT: B 563 GLU cc_start: 0.7315 (OUTLIER) cc_final: 0.6216 (mp0) REVERT: B 709 ARG cc_start: 0.8271 (mmm-85) cc_final: 0.8038 (mmm-85) REVERT: B 742 GLU cc_start: 0.7753 (tp30) cc_final: 0.7411 (tp30) REVERT: B 747 LEU cc_start: 0.8041 (mm) cc_final: 0.7743 (mm) REVERT: B 754 LYS cc_start: 0.8094 (mtmm) cc_final: 0.7794 (mtmm) REVERT: B 807 GLU cc_start: 0.7093 (mm-30) cc_final: 0.6227 (tm-30) REVERT: B 814 ASP cc_start: 0.7200 (p0) cc_final: 0.6910 (p0) REVERT: B 827 MET cc_start: 0.6949 (tmm) cc_final: 0.6745 (tmm) REVERT: B 872 GLU cc_start: 0.7370 (mp0) cc_final: 0.6840 (mp0) REVERT: B 880 ILE cc_start: 0.8332 (OUTLIER) cc_final: 0.8014 (tt) REVERT: B 927 VAL cc_start: 0.7888 (t) cc_final: 0.7650 (p) REVERT: B 1082 LYS cc_start: 0.7795 (mmmt) cc_final: 0.7555 (mmmt) REVERT: B 1087 PHE cc_start: 0.7501 (m-10) cc_final: 0.7231 (m-80) REVERT: B 1189 ILE cc_start: 0.8018 (OUTLIER) cc_final: 0.7524 (mm) REVERT: B 1222 LYS cc_start: 0.7443 (mmtm) cc_final: 0.6938 (mmtm) REVERT: B 1253 ASP cc_start: 0.7502 (t0) cc_final: 0.7296 (t0) REVERT: B 1263 ASN cc_start: 0.7800 (t0) cc_final: 0.7564 (t0) REVERT: B 1335 ASP cc_start: 0.8253 (t70) cc_final: 0.7587 (t70) REVERT: B 1337 ASN cc_start: 0.8329 (m-40) cc_final: 0.8062 (m110) REVERT: B 1339 LEU cc_start: 0.8475 (mm) cc_final: 0.8193 (mm) REVERT: B 1368 GLN cc_start: 0.8271 (mt0) cc_final: 0.8069 (mt0) REVERT: B 1371 LEU cc_start: 0.8674 (mt) cc_final: 0.8361 (mp) REVERT: B 1440 SER cc_start: 0.7481 (t) cc_final: 0.6977 (t) REVERT: B 1457 ILE cc_start: 0.6610 (OUTLIER) cc_final: 0.6318 (mt) REVERT: B 1714 MET cc_start: 0.6380 (mtm) cc_final: 0.6100 (mtm) REVERT: B 1790 ILE cc_start: 0.7589 (mt) cc_final: 0.7310 (mt) REVERT: B 1822 GLN cc_start: 0.7678 (tp40) cc_final: 0.6905 (tp40) REVERT: B 1828 GLN cc_start: 0.7992 (tp40) cc_final: 0.7707 (tp40) REVERT: B 1838 THR cc_start: 0.7855 (OUTLIER) cc_final: 0.7551 (p) REVERT: B 1850 GLU cc_start: 0.7297 (tp30) cc_final: 0.7018 (tp30) REVERT: B 1920 TYR cc_start: 0.7728 (t80) cc_final: 0.7428 (t80) REVERT: B 1924 LEU cc_start: 0.8347 (mm) cc_final: 0.7913 (mm) REVERT: B 1961 MET cc_start: 0.6835 (ppp) cc_final: 0.6563 (ppp) REVERT: B 1963 GLN cc_start: 0.7481 (tp40) cc_final: 0.7061 (tp40) REVERT: B 2029 MET cc_start: 0.7691 (mtp) cc_final: 0.7243 (mtp) REVERT: B 2041 GLU cc_start: 0.7750 (tm-30) cc_final: 0.7331 (tm-30) REVERT: B 2044 LEU cc_start: 0.8254 (OUTLIER) cc_final: 0.7886 (tt) REVERT: B 2052 ASP cc_start: 0.7443 (t70) cc_final: 0.7102 (t70) REVERT: B 2056 LEU cc_start: 0.8435 (OUTLIER) cc_final: 0.8173 (mm) REVERT: B 2063 LYS cc_start: 0.8042 (tttt) cc_final: 0.7753 (tttt) REVERT: B 2066 LEU cc_start: 0.8691 (OUTLIER) cc_final: 0.8369 (tp) REVERT: B 2102 MET cc_start: 0.6509 (mpp) cc_final: 0.6211 (mpp) REVERT: B 2169 PHE cc_start: 0.8280 (t80) cc_final: 0.7689 (t80) REVERT: B 2214 GLU cc_start: 0.7470 (tp30) cc_final: 0.7241 (tp30) REVERT: B 2215 LEU cc_start: 0.8071 (mt) cc_final: 0.7836 (mt) REVERT: B 2227 ARG cc_start: 0.8431 (mmp80) cc_final: 0.8132 (mmp80) REVERT: B 2229 MET cc_start: 0.7630 (mmp) cc_final: 0.7320 (mmt) REVERT: B 2529 PHE cc_start: 0.8365 (m-10) cc_final: 0.8119 (m-10) REVERT: B 2559 LEU cc_start: 0.9043 (mt) cc_final: 0.8807 (mt) REVERT: B 2630 ASN cc_start: 0.8945 (m-40) cc_final: 0.8600 (p0) REVERT: B 2654 MET cc_start: 0.7090 (mtp) cc_final: 0.6646 (mtp) REVERT: B 2668 GLU cc_start: 0.7959 (mt-10) cc_final: 0.7478 (mt-10) REVERT: B 2669 ASP cc_start: 0.8268 (t70) cc_final: 0.7747 (t0) REVERT: C 27 GLU cc_start: 0.7908 (mm-30) cc_final: 0.7575 (mm-30) REVERT: C 72 PHE cc_start: 0.7790 (p90) cc_final: 0.7355 (p90) REVERT: C 369 THR cc_start: 0.6903 (OUTLIER) cc_final: 0.6501 (p) REVERT: C 370 LYS cc_start: 0.7439 (mmmt) cc_final: 0.7167 (mmmt) REVERT: C 389 GLU cc_start: 0.6088 (mp0) cc_final: 0.5569 (mp0) REVERT: C 411 HIS cc_start: 0.7359 (t70) cc_final: 0.6957 (t70) REVERT: C 416 PHE cc_start: 0.8400 (t80) cc_final: 0.8071 (t80) REVERT: C 439 GLU cc_start: 0.7943 (tm-30) cc_final: 0.7543 (tm-30) REVERT: C 481 LEU cc_start: 0.8391 (tp) cc_final: 0.8165 (tp) REVERT: C 532 THR cc_start: 0.4453 (OUTLIER) cc_final: 0.2586 (t) REVERT: C 568 MET cc_start: 0.6353 (mtm) cc_final: 0.6118 (mtm) REVERT: C 653 LEU cc_start: 0.5427 (OUTLIER) cc_final: 0.4448 (pt) REVERT: C 660 GLU cc_start: 0.7607 (pp20) cc_final: 0.7059 (pt0) REVERT: C 772 ASP cc_start: 0.7124 (p0) cc_final: 0.6881 (p0) REVERT: C 824 LYS cc_start: 0.8155 (mmtp) cc_final: 0.7919 (mmtm) REVERT: C 834 ASP cc_start: 0.7236 (p0) cc_final: 0.7036 (p0) REVERT: C 872 GLU cc_start: 0.6930 (OUTLIER) cc_final: 0.6447 (mp0) REVERT: C 873 LYS cc_start: 0.7296 (tttt) cc_final: 0.7025 (tttt) REVERT: C 1124 ARG cc_start: 0.6824 (mmt180) cc_final: 0.4949 (mmt180) REVERT: C 1173 LEU cc_start: 0.8209 (OUTLIER) cc_final: 0.7898 (tp) REVERT: C 1197 ARG cc_start: 0.6913 (ttp80) cc_final: 0.6371 (ttp80) REVERT: C 1279 LEU cc_start: 0.4453 (OUTLIER) cc_final: 0.3667 (mt) REVERT: C 1293 TYR cc_start: 0.7699 (t80) cc_final: 0.7494 (t80) REVERT: C 1342 MET cc_start: 0.8063 (tpt) cc_final: 0.7685 (tpt) REVERT: C 1426 MET cc_start: 0.6167 (mmt) cc_final: 0.5946 (mmt) REVERT: C 1522 ARG cc_start: 0.7601 (ttp80) cc_final: 0.7155 (ttp80) REVERT: C 1690 MET cc_start: 0.1861 (tpp) cc_final: 0.1011 (tpp) REVERT: C 1709 GLN cc_start: 0.6882 (mp10) cc_final: 0.6518 (mp10) REVERT: C 1807 HIS cc_start: 0.7068 (t-90) cc_final: 0.6598 (t-90) REVERT: C 1823 ASP cc_start: 0.7124 (m-30) cc_final: 0.6693 (m-30) REVERT: C 1826 ASN cc_start: 0.7580 (m-40) cc_final: 0.7330 (m-40) REVERT: C 1828 GLN cc_start: 0.8188 (OUTLIER) cc_final: 0.7635 (tt0) REVERT: C 1832 GLU cc_start: 0.7351 (mm-30) cc_final: 0.7109 (mp0) REVERT: C 1920 TYR cc_start: 0.7473 (t80) cc_final: 0.7110 (t80) REVERT: C 1951 PHE cc_start: 0.8240 (t80) cc_final: 0.7696 (t80) REVERT: C 1955 ILE cc_start: 0.8467 (mm) cc_final: 0.8098 (mt) REVERT: C 2029 MET cc_start: 0.6678 (mtm) cc_final: 0.6058 (mtm) REVERT: C 2052 ASP cc_start: 0.7630 (t0) cc_final: 0.7417 (t0) REVERT: C 2067 PHE cc_start: 0.8192 (m-80) cc_final: 0.7894 (m-80) REVERT: C 2069 ARG cc_start: 0.7183 (mtp-110) cc_final: 0.6825 (mtp-110) REVERT: C 2178 MET cc_start: 0.7448 (pmm) cc_final: 0.6605 (ptp) REVERT: C 2225 PHE cc_start: 0.7468 (t80) cc_final: 0.6872 (t80) REVERT: C 2230 GLU cc_start: 0.7503 (pt0) cc_final: 0.7065 (pp20) REVERT: C 2232 LEU cc_start: 0.8031 (pp) cc_final: 0.7733 (pp) REVERT: C 2256 MET cc_start: 0.4837 (mmp) cc_final: 0.4419 (mmp) REVERT: C 2291 VAL cc_start: 0.5501 (OUTLIER) cc_final: 0.4990 (t) REVERT: C 2515 THR cc_start: 0.7984 (t) cc_final: 0.7381 (p) REVERT: C 2525 ARG cc_start: 0.8146 (OUTLIER) cc_final: 0.7596 (mtm180) REVERT: C 2534 ARG cc_start: 0.8036 (ptm160) cc_final: 0.7523 (ptm-80) REVERT: C 2536 LEU cc_start: 0.8338 (mm) cc_final: 0.8017 (mm) REVERT: C 2564 ASN cc_start: 0.5678 (OUTLIER) cc_final: 0.4620 (m110) REVERT: C 2654 MET cc_start: 0.5885 (mtp) cc_final: 0.5616 (mtp) REVERT: C 2664 LYS cc_start: 0.8383 (tptp) cc_final: 0.7936 (tptp) REVERT: C 2673 GLU cc_start: 0.6751 (pp20) cc_final: 0.6547 (pp20) REVERT: C 2675 PHE cc_start: 0.7781 (t80) cc_final: 0.7506 (t80) REVERT: C 2723 MET cc_start: 0.5931 (mmm) cc_final: 0.5628 (mmm) REVERT: C 2744 GLU cc_start: 0.7466 (mt-10) cc_final: 0.7101 (mt-10) REVERT: C 2785 GLN cc_start: 0.8557 (OUTLIER) cc_final: 0.8355 (tt0) REVERT: D 15 GLU cc_start: 0.7819 (mp0) cc_final: 0.7576 (mp0) REVERT: D 20 ASP cc_start: 0.7720 (m-30) cc_final: 0.7427 (m-30) REVERT: D 27 GLU cc_start: 0.7837 (tm-30) cc_final: 0.7467 (tm-30) REVERT: D 390 LEU cc_start: 0.8465 (OUTLIER) cc_final: 0.8156 (tt) REVERT: D 422 GLU cc_start: 0.7129 (pm20) cc_final: 0.6826 (pm20) REVERT: D 433 ARG cc_start: 0.6300 (mtp180) cc_final: 0.5955 (mtp180) REVERT: D 475 SER cc_start: 0.8079 (p) cc_final: 0.7777 (m) REVERT: D 482 TYR cc_start: 0.6815 (p90) cc_final: 0.6456 (p90) REVERT: D 492 TYR cc_start: 0.6798 (m-80) cc_final: 0.6540 (m-80) REVERT: D 496 VAL cc_start: 0.7418 (t) cc_final: 0.7137 (m) REVERT: D 505 MET cc_start: 0.8408 (ptm) cc_final: 0.8162 (ptt) REVERT: D 572 CYS cc_start: 0.0276 (OUTLIER) cc_final: -0.0012 (m) REVERT: D 650 GLN cc_start: 0.6913 (OUTLIER) cc_final: 0.5530 (mm110) REVERT: D 747 LEU cc_start: 0.8321 (mm) cc_final: 0.8014 (mm) REVERT: D 773 LEU cc_start: 0.3567 (OUTLIER) cc_final: 0.2640 (mt) REVERT: D 813 ARG cc_start: 0.4978 (OUTLIER) cc_final: 0.4302 (ttp-110) REVERT: D 911 PHE cc_start: 0.7688 (OUTLIER) cc_final: 0.6682 (t80) REVERT: D 1088 ILE cc_start: 0.7199 (OUTLIER) cc_final: 0.6879 (mm) REVERT: D 1103 ARG cc_start: 0.7872 (tpt-90) cc_final: 0.7658 (tmm160) REVERT: D 1124 ARG cc_start: 0.7242 (mtp85) cc_final: 0.6996 (ttm170) REVERT: D 1143 GLU cc_start: 0.7614 (tm-30) cc_final: 0.7275 (tm-30) REVERT: D 1187 GLU cc_start: 0.7283 (OUTLIER) cc_final: 0.5186 (pm20) REVERT: D 1222 LYS cc_start: 0.7841 (tmtt) cc_final: 0.7581 (tmtt) REVERT: D 1235 TRP cc_start: 0.8175 (p-90) cc_final: 0.7540 (p-90) REVERT: D 1241 LYS cc_start: 0.7897 (mtmm) cc_final: 0.7642 (mtmm) REVERT: D 1293 TYR cc_start: 0.7924 (t80) cc_final: 0.7632 (t80) REVERT: D 1314 MET cc_start: 0.4899 (ttt) cc_final: 0.4463 (ttt) REVERT: D 1330 GLU cc_start: 0.7087 (OUTLIER) cc_final: 0.5539 (tt0) REVERT: D 1371 LEU cc_start: 0.8371 (mt) cc_final: 0.8042 (tt) REVERT: D 1381 ASP cc_start: 0.6697 (m-30) cc_final: 0.6246 (m-30) REVERT: D 1382 CYS cc_start: 0.7710 (t) cc_final: 0.6692 (m) REVERT: D 1410 GLN cc_start: 0.6768 (tm-30) cc_final: 0.6566 (tm-30) REVERT: D 1474 GLU cc_start: 0.7178 (mm-30) cc_final: 0.6936 (mm-30) REVERT: D 1480 GLU cc_start: 0.6980 (OUTLIER) cc_final: 0.6632 (tm-30) REVERT: D 1511 GLU cc_start: 0.7117 (tm-30) cc_final: 0.6787 (tm-30) REVERT: D 1690 MET cc_start: -0.0100 (mpp) cc_final: -0.0423 (mpp) REVERT: D 1709 GLN cc_start: 0.8376 (mp10) cc_final: 0.8093 (mp10) REVERT: D 1794 GLN cc_start: 0.7953 (tp40) cc_final: 0.7710 (tp40) REVERT: D 1847 ASP cc_start: 0.7467 (t0) cc_final: 0.7155 (t0) REVERT: D 1924 LEU cc_start: 0.7980 (mm) cc_final: 0.7742 (mm) REVERT: D 1945 LYS cc_start: 0.7405 (ttpt) cc_final: 0.6999 (mtpp) REVERT: D 1954 LEU cc_start: 0.7939 (mt) cc_final: 0.7681 (mp) REVERT: D 1956 TYR cc_start: 0.8141 (t80) cc_final: 0.7881 (t80) REVERT: D 2178 MET cc_start: 0.6690 (ppp) cc_final: 0.6399 (ppp) REVERT: D 2180 ILE cc_start: 0.7194 (mt) cc_final: 0.6471 (mm) REVERT: D 2184 MET cc_start: 0.8054 (tmm) cc_final: 0.7585 (tmm) REVERT: D 2193 LEU cc_start: 0.7634 (mt) cc_final: 0.7283 (mt) REVERT: D 2239 ASP cc_start: 0.8166 (m-30) cc_final: 0.7892 (m-30) REVERT: D 2240 LEU cc_start: 0.8649 (OUTLIER) cc_final: 0.8427 (tm) REVERT: D 2525 ARG cc_start: 0.9033 (tpp80) cc_final: 0.8726 (mmt90) REVERT: D 2551 ASN cc_start: 0.4883 (OUTLIER) cc_final: 0.4559 (m110) REVERT: D 2558 LEU cc_start: 0.8675 (OUTLIER) cc_final: 0.8336 (tt) REVERT: D 2579 LEU cc_start: 0.7738 (mm) cc_final: 0.7320 (mm) REVERT: D 2598 MET cc_start: 0.0728 (ppp) cc_final: 0.0503 (ppp) REVERT: D 2654 MET cc_start: 0.8106 (mtp) cc_final: 0.7548 (mtp) REVERT: D 2684 GLU cc_start: 0.3801 (OUTLIER) cc_final: 0.3555 (mp0) REVERT: D 2723 MET cc_start: 0.7231 (tpp) cc_final: 0.6764 (tpp) outliers start: 327 outliers final: 183 residues processed: 1428 average time/residue: 0.5540 time to fit residues: 1301.7476 Evaluate side-chains 1389 residues out of total 6244 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 232 poor density : 1157 time to evaluate : 4.603 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 PHE Chi-restraints excluded: chain A residue 8 VAL Chi-restraints excluded: chain A residue 9 HIS Chi-restraints excluded: chain A residue 29 LEU Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 74 VAL Chi-restraints excluded: chain A residue 377 LEU Chi-restraints excluded: chain A residue 411 HIS Chi-restraints excluded: chain A residue 436 VAL Chi-restraints excluded: chain A residue 461 THR Chi-restraints excluded: chain A residue 472 ARG Chi-restraints excluded: chain A residue 671 LEU Chi-restraints excluded: chain A residue 784 PHE Chi-restraints excluded: chain A residue 789 ILE Chi-restraints excluded: chain A residue 803 THR Chi-restraints excluded: chain A residue 819 ILE Chi-restraints excluded: chain A residue 836 LEU Chi-restraints excluded: chain A residue 849 HIS Chi-restraints excluded: chain A residue 854 LEU Chi-restraints excluded: chain A residue 872 GLU Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 1089 LEU Chi-restraints excluded: chain A residue 1110 ASP Chi-restraints excluded: chain A residue 1153 VAL Chi-restraints excluded: chain A residue 1217 LYS Chi-restraints excluded: chain A residue 1231 TYR Chi-restraints excluded: chain A residue 1238 CYS Chi-restraints excluded: chain A residue 1241 LYS Chi-restraints excluded: chain A residue 1262 THR Chi-restraints excluded: chain A residue 1267 LEU Chi-restraints excluded: chain A residue 1287 THR Chi-restraints excluded: chain A residue 1389 VAL Chi-restraints excluded: chain A residue 1396 LEU Chi-restraints excluded: chain A residue 1438 ILE Chi-restraints excluded: chain A residue 1484 VAL Chi-restraints excluded: chain A residue 1490 ILE Chi-restraints excluded: chain A residue 1779 THR Chi-restraints excluded: chain A residue 1798 LEU Chi-restraints excluded: chain A residue 1823 ASP Chi-restraints excluded: chain A residue 1844 SER Chi-restraints excluded: chain A residue 1846 MET Chi-restraints excluded: chain A residue 1929 ASN Chi-restraints excluded: chain A residue 1932 HIS Chi-restraints excluded: chain A residue 2041 GLU Chi-restraints excluded: chain A residue 2042 VAL Chi-restraints excluded: chain A residue 2048 ILE Chi-restraints excluded: chain A residue 2093 ASN Chi-restraints excluded: chain A residue 2095 LEU Chi-restraints excluded: chain A residue 2201 MET Chi-restraints excluded: chain A residue 2240 LEU Chi-restraints excluded: chain A residue 2269 THR Chi-restraints excluded: chain A residue 2572 ASP Chi-restraints excluded: chain A residue 2592 ASP Chi-restraints excluded: chain A residue 2661 VAL Chi-restraints excluded: chain A residue 2680 ASN Chi-restraints excluded: chain A residue 2721 MET Chi-restraints excluded: chain A residue 2739 LEU Chi-restraints excluded: chain A residue 2746 PHE Chi-restraints excluded: chain A residue 2752 ILE Chi-restraints excluded: chain A residue 2766 ASN Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 9 HIS Chi-restraints excluded: chain B residue 11 LEU Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 377 LEU Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 473 ILE Chi-restraints excluded: chain B residue 501 GLN Chi-restraints excluded: chain B residue 507 GLU Chi-restraints excluded: chain B residue 525 MET Chi-restraints excluded: chain B residue 532 THR Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 542 TYR Chi-restraints excluded: chain B residue 560 VAL Chi-restraints excluded: chain B residue 563 GLU Chi-restraints excluded: chain B residue 756 VAL Chi-restraints excluded: chain B residue 844 LEU Chi-restraints excluded: chain B residue 880 ILE Chi-restraints excluded: chain B residue 881 LEU Chi-restraints excluded: chain B residue 892 LEU Chi-restraints excluded: chain B residue 911 PHE Chi-restraints excluded: chain B residue 914 HIS Chi-restraints excluded: chain B residue 1089 LEU Chi-restraints excluded: chain B residue 1153 VAL Chi-restraints excluded: chain B residue 1161 SER Chi-restraints excluded: chain B residue 1189 ILE Chi-restraints excluded: chain B residue 1229 THR Chi-restraints excluded: chain B residue 1231 TYR Chi-restraints excluded: chain B residue 1243 LEU Chi-restraints excluded: chain B residue 1255 LEU Chi-restraints excluded: chain B residue 1267 LEU Chi-restraints excluded: chain B residue 1287 THR Chi-restraints excluded: chain B residue 1323 ARG Chi-restraints excluded: chain B residue 1329 LEU Chi-restraints excluded: chain B residue 1375 SER Chi-restraints excluded: chain B residue 1402 LEU Chi-restraints excluded: chain B residue 1425 THR Chi-restraints excluded: chain B residue 1457 ILE Chi-restraints excluded: chain B residue 1473 GLU Chi-restraints excluded: chain B residue 1480 GLU Chi-restraints excluded: chain B residue 1801 LEU Chi-restraints excluded: chain B residue 1806 ASN Chi-restraints excluded: chain B residue 1838 THR Chi-restraints excluded: chain B residue 1872 LEU Chi-restraints excluded: chain B residue 2030 THR Chi-restraints excluded: chain B residue 2044 LEU Chi-restraints excluded: chain B residue 2056 LEU Chi-restraints excluded: chain B residue 2057 LEU Chi-restraints excluded: chain B residue 2066 LEU Chi-restraints excluded: chain B residue 2090 VAL Chi-restraints excluded: chain B residue 2101 LYS Chi-restraints excluded: chain B residue 2166 LEU Chi-restraints excluded: chain B residue 2175 PHE Chi-restraints excluded: chain B residue 2563 VAL Chi-restraints excluded: chain B residue 2564 ASN Chi-restraints excluded: chain B residue 2649 GLN Chi-restraints excluded: chain B residue 2677 LEU Chi-restraints excluded: chain B residue 2680 ASN Chi-restraints excluded: chain B residue 2687 VAL Chi-restraints excluded: chain B residue 2693 PHE Chi-restraints excluded: chain B residue 2722 SER Chi-restraints excluded: chain C residue 9 HIS Chi-restraints excluded: chain C residue 34 LEU Chi-restraints excluded: chain C residue 369 THR Chi-restraints excluded: chain C residue 432 ILE Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 532 THR Chi-restraints excluded: chain C residue 653 LEU Chi-restraints excluded: chain C residue 685 THR Chi-restraints excluded: chain C residue 705 LEU Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 747 LEU Chi-restraints excluded: chain C residue 750 ASN Chi-restraints excluded: chain C residue 773 LEU Chi-restraints excluded: chain C residue 836 LEU Chi-restraints excluded: chain C residue 841 ILE Chi-restraints excluded: chain C residue 851 LEU Chi-restraints excluded: chain C residue 872 GLU Chi-restraints excluded: chain C residue 881 LEU Chi-restraints excluded: chain C residue 912 ILE Chi-restraints excluded: chain C residue 923 LEU Chi-restraints excluded: chain C residue 1109 LYS Chi-restraints excluded: chain C residue 1173 LEU Chi-restraints excluded: chain C residue 1209 THR Chi-restraints excluded: chain C residue 1214 VAL Chi-restraints excluded: chain C residue 1279 LEU Chi-restraints excluded: chain C residue 1337 ASN Chi-restraints excluded: chain C residue 1339 LEU Chi-restraints excluded: chain C residue 1373 GLN Chi-restraints excluded: chain C residue 1396 LEU Chi-restraints excluded: chain C residue 1398 LEU Chi-restraints excluded: chain C residue 1507 MET Chi-restraints excluded: chain C residue 1698 THR Chi-restraints excluded: chain C residue 1714 MET Chi-restraints excluded: chain C residue 1828 GLN Chi-restraints excluded: chain C residue 1838 THR Chi-restraints excluded: chain C residue 1839 TRP Chi-restraints excluded: chain C residue 1932 HIS Chi-restraints excluded: chain C residue 1941 VAL Chi-restraints excluded: chain C residue 1943 SER Chi-restraints excluded: chain C residue 1959 LYS Chi-restraints excluded: chain C residue 1962 ASN Chi-restraints excluded: chain C residue 2028 SER Chi-restraints excluded: chain C residue 2055 HIS Chi-restraints excluded: chain C residue 2090 VAL Chi-restraints excluded: chain C residue 2098 LEU Chi-restraints excluded: chain C residue 2102 MET Chi-restraints excluded: chain C residue 2220 VAL Chi-restraints excluded: chain C residue 2291 VAL Chi-restraints excluded: chain C residue 2525 ARG Chi-restraints excluded: chain C residue 2540 LEU Chi-restraints excluded: chain C residue 2548 ILE Chi-restraints excluded: chain C residue 2564 ASN Chi-restraints excluded: chain C residue 2661 VAL Chi-restraints excluded: chain C residue 2686 ASN Chi-restraints excluded: chain C residue 2785 GLN Chi-restraints excluded: chain D residue 8 VAL Chi-restraints excluded: chain D residue 29 LEU Chi-restraints excluded: chain D residue 49 LYS Chi-restraints excluded: chain D residue 381 LEU Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 401 TYR Chi-restraints excluded: chain D residue 467 GLU Chi-restraints excluded: chain D residue 512 LYS Chi-restraints excluded: chain D residue 534 VAL Chi-restraints excluded: chain D residue 543 HIS Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 555 ILE Chi-restraints excluded: chain D residue 563 GLU Chi-restraints excluded: chain D residue 568 MET Chi-restraints excluded: chain D residue 569 ASN Chi-restraints excluded: chain D residue 572 CYS Chi-restraints excluded: chain D residue 650 GLN Chi-restraints excluded: chain D residue 651 TRP Chi-restraints excluded: chain D residue 705 LEU Chi-restraints excluded: chain D residue 773 LEU Chi-restraints excluded: chain D residue 799 VAL Chi-restraints excluded: chain D residue 813 ARG Chi-restraints excluded: chain D residue 877 MET Chi-restraints excluded: chain D residue 911 PHE Chi-restraints excluded: chain D residue 912 ILE Chi-restraints excluded: chain D residue 917 ASP Chi-restraints excluded: chain D residue 1088 ILE Chi-restraints excluded: chain D residue 1098 LEU Chi-restraints excluded: chain D residue 1135 THR Chi-restraints excluded: chain D residue 1161 SER Chi-restraints excluded: chain D residue 1187 GLU Chi-restraints excluded: chain D residue 1189 ILE Chi-restraints excluded: chain D residue 1211 CYS Chi-restraints excluded: chain D residue 1231 TYR Chi-restraints excluded: chain D residue 1242 THR Chi-restraints excluded: chain D residue 1244 ILE Chi-restraints excluded: chain D residue 1262 THR Chi-restraints excluded: chain D residue 1267 LEU Chi-restraints excluded: chain D residue 1330 GLU Chi-restraints excluded: chain D residue 1396 LEU Chi-restraints excluded: chain D residue 1478 VAL Chi-restraints excluded: chain D residue 1480 GLU Chi-restraints excluded: chain D residue 1801 LEU Chi-restraints excluded: chain D residue 1817 VAL Chi-restraints excluded: chain D residue 1869 ASN Chi-restraints excluded: chain D residue 1943 SER Chi-restraints excluded: chain D residue 2030 THR Chi-restraints excluded: chain D residue 2058 GLN Chi-restraints excluded: chain D residue 2089 THR Chi-restraints excluded: chain D residue 2090 VAL Chi-restraints excluded: chain D residue 2229 MET Chi-restraints excluded: chain D residue 2240 LEU Chi-restraints excluded: chain D residue 2307 GLU Chi-restraints excluded: chain D residue 2551 ASN Chi-restraints excluded: chain D residue 2558 LEU Chi-restraints excluded: chain D residue 2684 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 708 random chunks: chunk 357 optimal weight: 7.9990 chunk 199 optimal weight: 0.7980 chunk 535 optimal weight: 0.7980 chunk 437 optimal weight: 1.9990 chunk 177 optimal weight: 10.0000 chunk 644 optimal weight: 0.8980 chunk 695 optimal weight: 6.9990 chunk 573 optimal weight: 4.9990 chunk 638 optimal weight: 6.9990 chunk 219 optimal weight: 5.9990 chunk 516 optimal weight: 4.9990 overall best weight: 1.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 37 HIS ** A 543 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 914 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1274 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1962 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2680 ASN ** B 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 403 ASN ** B 411 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 780 GLN B 782 ASN B 806 GLN B 890 GLN ** B 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1274 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1822 GLN B1826 ASN ** B2093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2680 ASN ** C 477 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 501 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 849 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1191 GLN C1828 GLN C1840 ASN ** C2235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2564 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 411 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 909 GLN D 919 ASN D1084 ASN ** D1290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D2551 ASN ** D2566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2680 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6572 moved from start: 0.1446 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 56844 Z= 0.293 Angle : 0.643 10.552 77040 Z= 0.327 Chirality : 0.043 0.238 8700 Planarity : 0.005 0.074 9992 Dihedral : 7.608 85.324 7893 Min Nonbonded Distance : 2.039 Molprobity Statistics. All-atom Clashscore : 20.62 Ramachandran Plot: Outliers : 0.10 % Allowed : 7.00 % Favored : 92.90 % Rotamer: Outliers : 5.24 % Allowed : 15.87 % Favored : 78.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: -0.59 (0.10), residues: 7012 helix: 0.54 (0.10), residues: 2804 sheet: -0.59 (0.21), residues: 622 loop : -1.08 (0.11), residues: 3586 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP C 362 HIS 0.012 0.001 HIS B1870 PHE 0.035 0.002 PHE D1951 TYR 0.027 0.002 TYR D1788 ARG 0.008 0.000 ARG D1331 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1521 residues out of total 6244 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 327 poor density : 1194 time to evaluate : 4.679 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: A 16 ASP cc_start: 0.7817 (t0) cc_final: 0.7157 (t0) REVERT: A 20 ASP cc_start: 0.7122 (m-30) cc_final: 0.6658 (m-30) REVERT: A 423 LYS cc_start: 0.8089 (mptt) cc_final: 0.7683 (mmmt) REVERT: A 476 LEU cc_start: 0.6877 (OUTLIER) cc_final: 0.6444 (mt) REVERT: A 669 LYS cc_start: 0.7154 (tptt) cc_final: 0.6902 (tptt) REVERT: A 754 LYS cc_start: 0.7767 (mptt) cc_final: 0.6725 (mtmt) REVERT: A 772 ASP cc_start: 0.8211 (t0) cc_final: 0.7936 (t0) REVERT: A 795 ASN cc_start: 0.7606 (t0) cc_final: 0.7362 (t0) REVERT: A 796 GLU cc_start: 0.8385 (OUTLIER) cc_final: 0.8087 (tp30) REVERT: A 812 LEU cc_start: 0.7540 (mt) cc_final: 0.7282 (mm) REVERT: A 827 MET cc_start: 0.7389 (mmt) cc_final: 0.6794 (mpp) REVERT: A 849 HIS cc_start: 0.4037 (OUTLIER) cc_final: 0.2084 (t-90) REVERT: A 895 LEU cc_start: 0.7300 (OUTLIER) cc_final: 0.7082 (mp) REVERT: A 1089 LEU cc_start: 0.8087 (OUTLIER) cc_final: 0.7852 (mm) REVERT: A 1090 LYS cc_start: 0.8277 (tptp) cc_final: 0.7943 (tptt) REVERT: A 1110 ASP cc_start: 0.7755 (OUTLIER) cc_final: 0.7350 (p0) REVERT: A 1124 ARG cc_start: 0.7090 (mmt-90) cc_final: 0.6635 (tpp-160) REVERT: A 1168 SER cc_start: 0.8619 (t) cc_final: 0.8171 (p) REVERT: A 1189 ILE cc_start: 0.7676 (OUTLIER) cc_final: 0.7228 (mm) REVERT: A 1231 TYR cc_start: 0.5730 (OUTLIER) cc_final: 0.5443 (p90) REVERT: A 1236 GLU cc_start: 0.7489 (pp20) cc_final: 0.7119 (pp20) REVERT: A 1320 GLU cc_start: 0.8029 (tt0) cc_final: 0.7724 (tt0) REVERT: A 1323 ARG cc_start: 0.6065 (mtp-110) cc_final: 0.5293 (mtp-110) REVERT: A 1342 MET cc_start: 0.7668 (tpt) cc_final: 0.7375 (tpt) REVERT: A 1349 GLU cc_start: 0.6955 (mp0) cc_final: 0.6736 (mp0) REVERT: A 1359 ARG cc_start: 0.7712 (ptp90) cc_final: 0.7482 (ptp90) REVERT: A 1398 LEU cc_start: 0.7102 (tp) cc_final: 0.6845 (tp) REVERT: A 1438 ILE cc_start: 0.6984 (OUTLIER) cc_final: 0.6732 (mm) REVERT: A 1474 GLU cc_start: 0.7406 (mm-30) cc_final: 0.7071 (mm-30) REVERT: A 1476 CYS cc_start: 0.8046 (m) cc_final: 0.7649 (m) REVERT: A 1507 MET cc_start: 0.6397 (mmm) cc_final: 0.6107 (mmm) REVERT: A 1712 ARG cc_start: 0.7680 (tpt-90) cc_final: 0.7304 (tpt-90) REVERT: A 1784 LEU cc_start: 0.8356 (mt) cc_final: 0.8122 (mp) REVERT: A 1804 LYS cc_start: 0.7871 (tptp) cc_final: 0.7191 (tptp) REVERT: A 1818 LYS cc_start: 0.6891 (ptpp) cc_final: 0.6601 (ptpp) REVERT: A 1822 GLN cc_start: 0.7692 (tp-100) cc_final: 0.7364 (tp40) REVERT: A 1823 ASP cc_start: 0.6728 (OUTLIER) cc_final: 0.6408 (m-30) REVERT: A 1826 ASN cc_start: 0.7849 (m110) cc_final: 0.7443 (m-40) REVERT: A 1830 TYR cc_start: 0.7971 (t80) cc_final: 0.7665 (t80) REVERT: A 1931 GLU cc_start: 0.7570 (mt-10) cc_final: 0.7344 (mt-10) REVERT: A 1936 LEU cc_start: 0.8345 (mm) cc_final: 0.8058 (mp) REVERT: A 2048 ILE cc_start: 0.7556 (OUTLIER) cc_final: 0.6961 (mt) REVERT: A 2094 CYS cc_start: 0.8073 (m) cc_final: 0.7559 (m) REVERT: A 2096 GLU cc_start: 0.7396 (tp30) cc_final: 0.7045 (tp30) REVERT: A 2102 MET cc_start: 0.4760 (ppp) cc_final: 0.4120 (ppp) REVERT: A 2186 LEU cc_start: 0.8672 (mt) cc_final: 0.8425 (mt) REVERT: A 2225 PHE cc_start: 0.6893 (t80) cc_final: 0.6679 (t80) REVERT: A 2236 GLN cc_start: 0.7192 (tm-30) cc_final: 0.6909 (tm-30) REVERT: A 2256 MET cc_start: 0.7721 (mmt) cc_final: 0.7460 (mmp) REVERT: A 2272 MET cc_start: 0.5776 (tpt) cc_final: 0.5541 (tpt) REVERT: A 2513 PHE cc_start: 0.7087 (m-80) cc_final: 0.6439 (m-80) REVERT: A 2530 ARG cc_start: 0.7961 (ttm-80) cc_final: 0.7637 (tpp80) REVERT: A 2575 MET cc_start: 0.7877 (tpp) cc_final: 0.7632 (tpp) REVERT: A 2579 LEU cc_start: 0.7303 (mm) cc_final: 0.6818 (mm) REVERT: A 2643 MET cc_start: 0.8016 (mpp) cc_final: 0.6897 (mpp) REVERT: A 2721 MET cc_start: 0.7806 (OUTLIER) cc_final: 0.6628 (ptp) REVERT: A 2733 TRP cc_start: 0.7067 (m100) cc_final: 0.6440 (m100) REVERT: A 2749 MET cc_start: 0.7550 (tpp) cc_final: 0.7272 (tpp) REVERT: A 2784 LYS cc_start: 0.8511 (pttm) cc_final: 0.8272 (pttm) REVERT: B 21 ARG cc_start: 0.7942 (mmt-90) cc_final: 0.7666 (mmm160) REVERT: B 377 LEU cc_start: 0.3963 (OUTLIER) cc_final: 0.3052 (mt) REVERT: B 390 LEU cc_start: 0.7814 (OUTLIER) cc_final: 0.7275 (tt) REVERT: B 442 LYS cc_start: 0.7167 (mttt) cc_final: 0.6822 (mttp) REVERT: B 476 LEU cc_start: 0.7986 (OUTLIER) cc_final: 0.7755 (mp) REVERT: B 501 GLN cc_start: 0.8690 (OUTLIER) cc_final: 0.7732 (pm20) REVERT: B 507 GLU cc_start: 0.7621 (OUTLIER) cc_final: 0.7144 (mm-30) REVERT: B 542 TYR cc_start: 0.6335 (OUTLIER) cc_final: 0.5927 (t80) REVERT: B 563 GLU cc_start: 0.7275 (OUTLIER) cc_final: 0.6191 (mp0) REVERT: B 709 ARG cc_start: 0.8273 (mmm-85) cc_final: 0.8021 (mmm-85) REVERT: B 742 GLU cc_start: 0.7764 (tp30) cc_final: 0.7448 (tp30) REVERT: B 754 LYS cc_start: 0.8097 (mtmm) cc_final: 0.7781 (mtmm) REVERT: B 807 GLU cc_start: 0.7079 (mm-30) cc_final: 0.6226 (tm-30) REVERT: B 814 ASP cc_start: 0.7184 (p0) cc_final: 0.6886 (p0) REVERT: B 827 MET cc_start: 0.6926 (tmm) cc_final: 0.6640 (tmm) REVERT: B 835 TRP cc_start: 0.8135 (m100) cc_final: 0.7863 (m100) REVERT: B 872 GLU cc_start: 0.7403 (mp0) cc_final: 0.6759 (mp0) REVERT: B 1082 LYS cc_start: 0.7747 (mmmt) cc_final: 0.7492 (mmmt) REVERT: B 1087 PHE cc_start: 0.7454 (m-10) cc_final: 0.7179 (m-80) REVERT: B 1134 GLU cc_start: 0.7567 (pp20) cc_final: 0.7273 (pp20) REVERT: B 1189 ILE cc_start: 0.8009 (OUTLIER) cc_final: 0.7495 (mm) REVERT: B 1222 LYS cc_start: 0.7426 (mmtm) cc_final: 0.6839 (mmtm) REVERT: B 1253 ASP cc_start: 0.7460 (t0) cc_final: 0.7227 (t0) REVERT: B 1335 ASP cc_start: 0.8240 (t70) cc_final: 0.7539 (t70) REVERT: B 1337 ASN cc_start: 0.8300 (m-40) cc_final: 0.8029 (m110) REVERT: B 1339 LEU cc_start: 0.8457 (mm) cc_final: 0.8178 (mm) REVERT: B 1368 GLN cc_start: 0.8248 (mt0) cc_final: 0.8047 (mt0) REVERT: B 1371 LEU cc_start: 0.8607 (mt) cc_final: 0.8283 (mp) REVERT: B 1440 SER cc_start: 0.7403 (t) cc_final: 0.6888 (t) REVERT: B 1442 GLU cc_start: 0.7669 (tt0) cc_final: 0.7404 (tt0) REVERT: B 1457 ILE cc_start: 0.6525 (OUTLIER) cc_final: 0.6310 (mt) REVERT: B 1488 MET cc_start: 0.8131 (tpp) cc_final: 0.7823 (mmm) REVERT: B 1790 ILE cc_start: 0.7551 (mt) cc_final: 0.7292 (mt) REVERT: B 1822 GLN cc_start: 0.7650 (tp-100) cc_final: 0.7002 (tp-100) REVERT: B 1828 GLN cc_start: 0.8081 (tp40) cc_final: 0.7635 (tp40) REVERT: B 1838 THR cc_start: 0.7803 (OUTLIER) cc_final: 0.7572 (p) REVERT: B 1846 MET cc_start: 0.7986 (mmt) cc_final: 0.7232 (mmp) REVERT: B 1850 GLU cc_start: 0.7315 (tp30) cc_final: 0.6972 (tp30) REVERT: B 1920 TYR cc_start: 0.7699 (t80) cc_final: 0.7342 (t80) REVERT: B 1924 LEU cc_start: 0.8328 (mm) cc_final: 0.7982 (mm) REVERT: B 2029 MET cc_start: 0.7668 (mtp) cc_final: 0.7280 (mtp) REVERT: B 2044 LEU cc_start: 0.8232 (OUTLIER) cc_final: 0.7915 (tt) REVERT: B 2052 ASP cc_start: 0.7410 (t70) cc_final: 0.7100 (t70) REVERT: B 2056 LEU cc_start: 0.8437 (OUTLIER) cc_final: 0.8092 (mm) REVERT: B 2063 LYS cc_start: 0.8089 (tttt) cc_final: 0.7772 (tttt) REVERT: B 2066 LEU cc_start: 0.8685 (OUTLIER) cc_final: 0.8402 (tp) REVERT: B 2167 THR cc_start: 0.6931 (OUTLIER) cc_final: 0.6481 (p) REVERT: B 2169 PHE cc_start: 0.8269 (t80) cc_final: 0.7544 (t80) REVERT: B 2172 GLN cc_start: 0.7238 (pp30) cc_final: 0.7018 (pp30) REVERT: B 2207 GLU cc_start: 0.6619 (mm-30) cc_final: 0.6340 (mm-30) REVERT: B 2214 GLU cc_start: 0.7433 (tp30) cc_final: 0.7221 (tp30) REVERT: B 2227 ARG cc_start: 0.8463 (mmp80) cc_final: 0.8233 (mmp80) REVERT: B 2229 MET cc_start: 0.7647 (mmp) cc_final: 0.7285 (mmt) REVERT: B 2529 PHE cc_start: 0.8327 (m-10) cc_final: 0.8105 (m-80) REVERT: B 2559 LEU cc_start: 0.9067 (mt) cc_final: 0.8803 (mt) REVERT: B 2630 ASN cc_start: 0.8935 (m-40) cc_final: 0.8604 (p0) REVERT: B 2654 MET cc_start: 0.7065 (mtp) cc_final: 0.6643 (mtp) REVERT: B 2668 GLU cc_start: 0.7971 (mt-10) cc_final: 0.7535 (mt-10) REVERT: B 2669 ASP cc_start: 0.8281 (t70) cc_final: 0.7782 (t0) REVERT: B 2749 MET cc_start: 0.6269 (mmm) cc_final: 0.6023 (mmm) REVERT: C 27 GLU cc_start: 0.7876 (mm-30) cc_final: 0.7558 (mm-30) REVERT: C 49 LYS cc_start: 0.8718 (OUTLIER) cc_final: 0.8421 (tptp) REVERT: C 72 PHE cc_start: 0.7781 (p90) cc_final: 0.7345 (p90) REVERT: C 389 GLU cc_start: 0.6061 (mp0) cc_final: 0.5556 (mp0) REVERT: C 411 HIS cc_start: 0.7280 (t70) cc_final: 0.6865 (t70) REVERT: C 416 PHE cc_start: 0.8427 (t80) cc_final: 0.8110 (t80) REVERT: C 439 GLU cc_start: 0.7951 (tm-30) cc_final: 0.7546 (tm-30) REVERT: C 442 LYS cc_start: 0.7432 (mttt) cc_final: 0.7171 (mmmt) REVERT: C 481 LEU cc_start: 0.8401 (tp) cc_final: 0.8142 (tp) REVERT: C 532 THR cc_start: 0.4377 (OUTLIER) cc_final: 0.2527 (t) REVERT: C 568 MET cc_start: 0.6319 (mtm) cc_final: 0.5987 (mtm) REVERT: C 653 LEU cc_start: 0.5374 (OUTLIER) cc_final: 0.4398 (pt) REVERT: C 660 GLU cc_start: 0.7648 (pp20) cc_final: 0.7261 (tt0) REVERT: C 824 LYS cc_start: 0.8169 (mmtp) cc_final: 0.7892 (mmtm) REVERT: C 834 ASP cc_start: 0.7210 (p0) cc_final: 0.6970 (p0) REVERT: C 916 CYS cc_start: 0.8033 (OUTLIER) cc_final: 0.6897 (t) REVERT: C 1124 ARG cc_start: 0.6777 (mmt180) cc_final: 0.4858 (mmt180) REVERT: C 1173 LEU cc_start: 0.8115 (OUTLIER) cc_final: 0.7898 (tp) REVERT: C 1210 GLU cc_start: 0.6953 (mp0) cc_final: 0.6653 (mp0) REVERT: C 1398 LEU cc_start: 0.5127 (OUTLIER) cc_final: 0.4419 (tp) REVERT: C 1522 ARG cc_start: 0.7546 (ttp80) cc_final: 0.7113 (ttp80) REVERT: C 1690 MET cc_start: 0.1831 (tpp) cc_final: 0.0992 (tpp) REVERT: C 1807 HIS cc_start: 0.7063 (t-90) cc_final: 0.6622 (t-90) REVERT: C 1823 ASP cc_start: 0.7085 (m-30) cc_final: 0.6662 (m-30) REVERT: C 1826 ASN cc_start: 0.7552 (m-40) cc_final: 0.7302 (m-40) REVERT: C 1828 GLN cc_start: 0.8274 (OUTLIER) cc_final: 0.8062 (tt0) REVERT: C 1920 TYR cc_start: 0.7396 (t80) cc_final: 0.7033 (t80) REVERT: C 1951 PHE cc_start: 0.8212 (t80) cc_final: 0.7678 (t80) REVERT: C 1955 ILE cc_start: 0.8477 (mm) cc_final: 0.8093 (mt) REVERT: C 2029 MET cc_start: 0.6553 (mtm) cc_final: 0.6058 (mtm) REVERT: C 2067 PHE cc_start: 0.8096 (m-80) cc_final: 0.7841 (m-80) REVERT: C 2069 ARG cc_start: 0.7172 (mtp-110) cc_final: 0.6880 (mtp-110) REVERT: C 2225 PHE cc_start: 0.7371 (t80) cc_final: 0.7057 (t80) REVERT: C 2228 GLU cc_start: 0.8028 (tm-30) cc_final: 0.7682 (tm-30) REVERT: C 2230 GLU cc_start: 0.7519 (pt0) cc_final: 0.7108 (pp20) REVERT: C 2256 MET cc_start: 0.4837 (mmp) cc_final: 0.4405 (mmp) REVERT: C 2291 VAL cc_start: 0.5573 (OUTLIER) cc_final: 0.5123 (t) REVERT: C 2515 THR cc_start: 0.7976 (t) cc_final: 0.7376 (p) REVERT: C 2525 ARG cc_start: 0.8123 (OUTLIER) cc_final: 0.7636 (mtm180) REVERT: C 2536 LEU cc_start: 0.8292 (mm) cc_final: 0.8060 (mm) REVERT: C 2564 ASN cc_start: 0.5558 (OUTLIER) cc_final: 0.4531 (m110) REVERT: C 2654 MET cc_start: 0.5896 (mtp) cc_final: 0.5615 (mtp) REVERT: C 2664 LYS cc_start: 0.8347 (tptp) cc_final: 0.7888 (tptp) REVERT: C 2673 GLU cc_start: 0.6715 (pp20) cc_final: 0.6511 (pp20) REVERT: C 2675 PHE cc_start: 0.7758 (t80) cc_final: 0.7456 (t80) REVERT: C 2723 MET cc_start: 0.5887 (mmm) cc_final: 0.5588 (mmm) REVERT: C 2744 GLU cc_start: 0.7471 (mt-10) cc_final: 0.7134 (mt-10) REVERT: D 15 GLU cc_start: 0.7781 (mp0) cc_final: 0.7523 (mp0) REVERT: D 20 ASP cc_start: 0.7722 (m-30) cc_final: 0.7430 (m-30) REVERT: D 27 GLU cc_start: 0.7786 (tm-30) cc_final: 0.7360 (tm-30) REVERT: D 49 LYS cc_start: 0.7148 (OUTLIER) cc_final: 0.4427 (ptmm) REVERT: D 390 LEU cc_start: 0.8445 (OUTLIER) cc_final: 0.8119 (tt) REVERT: D 422 GLU cc_start: 0.7143 (pm20) cc_final: 0.6838 (pm20) REVERT: D 475 SER cc_start: 0.8071 (p) cc_final: 0.7764 (m) REVERT: D 482 TYR cc_start: 0.6823 (p90) cc_final: 0.6176 (p90) REVERT: D 492 TYR cc_start: 0.6812 (m-80) cc_final: 0.6573 (m-80) REVERT: D 505 MET cc_start: 0.8341 (ptm) cc_final: 0.8004 (ptt) REVERT: D 543 HIS cc_start: 0.4986 (OUTLIER) cc_final: 0.0119 (t-90) REVERT: D 650 GLN cc_start: 0.6691 (OUTLIER) cc_final: 0.5412 (mm110) REVERT: D 747 LEU cc_start: 0.8267 (mm) cc_final: 0.8013 (mm) REVERT: D 752 ASP cc_start: 0.6868 (OUTLIER) cc_final: 0.6158 (p0) REVERT: D 773 LEU cc_start: 0.3357 (OUTLIER) cc_final: 0.2705 (mt) REVERT: D 813 ARG cc_start: 0.4989 (OUTLIER) cc_final: 0.4399 (ttp-110) REVERT: D 834 ASP cc_start: 0.5866 (OUTLIER) cc_final: 0.5443 (t0) REVERT: D 872 GLU cc_start: 0.4804 (OUTLIER) cc_final: 0.4596 (mp0) REVERT: D 911 PHE cc_start: 0.7684 (OUTLIER) cc_final: 0.6650 (t80) REVERT: D 1088 ILE cc_start: 0.7192 (OUTLIER) cc_final: 0.6882 (mm) REVERT: D 1103 ARG cc_start: 0.7849 (tpt-90) cc_final: 0.7634 (tmm160) REVERT: D 1124 ARG cc_start: 0.7186 (mtp85) cc_final: 0.6929 (ttm170) REVERT: D 1143 GLU cc_start: 0.7422 (tm-30) cc_final: 0.7208 (tm-30) REVERT: D 1187 GLU cc_start: 0.7299 (OUTLIER) cc_final: 0.5041 (mp0) REVERT: D 1235 TRP cc_start: 0.8135 (p-90) cc_final: 0.7641 (p-90) REVERT: D 1241 LYS cc_start: 0.7872 (mtmm) cc_final: 0.7610 (mtmm) REVERT: D 1244 ILE cc_start: 0.6772 (OUTLIER) cc_final: 0.5979 (mm) REVERT: D 1293 TYR cc_start: 0.7933 (t80) cc_final: 0.7610 (t80) REVERT: D 1314 MET cc_start: 0.4875 (ttt) cc_final: 0.4451 (ttt) REVERT: D 1330 GLU cc_start: 0.7098 (OUTLIER) cc_final: 0.5802 (tm-30) REVERT: D 1371 LEU cc_start: 0.8331 (mt) cc_final: 0.8095 (tp) REVERT: D 1381 ASP cc_start: 0.6593 (m-30) cc_final: 0.6112 (m-30) REVERT: D 1382 CYS cc_start: 0.7700 (t) cc_final: 0.6694 (m) REVERT: D 1407 LYS cc_start: 0.8176 (mtpp) cc_final: 0.7941 (mtmm) REVERT: D 1480 GLU cc_start: 0.6943 (OUTLIER) cc_final: 0.6588 (tm-30) REVERT: D 1511 GLU cc_start: 0.7096 (tm-30) cc_final: 0.6782 (tm-30) REVERT: D 1690 MET cc_start: -0.0123 (mpp) cc_final: -0.0454 (mpp) REVERT: D 1709 GLN cc_start: 0.8342 (mp10) cc_final: 0.8080 (mp10) REVERT: D 1847 ASP cc_start: 0.7371 (t0) cc_final: 0.7149 (t0) REVERT: D 1945 LYS cc_start: 0.7382 (ttpt) cc_final: 0.6992 (mtpp) REVERT: D 1952 GLN cc_start: 0.7497 (tp40) cc_final: 0.7161 (tp40) REVERT: D 2041 GLU cc_start: 0.7392 (mp0) cc_final: 0.7162 (mp0) REVERT: D 2178 MET cc_start: 0.6798 (ppp) cc_final: 0.6401 (ppp) REVERT: D 2180 ILE cc_start: 0.7318 (mt) cc_final: 0.6503 (mm) REVERT: D 2184 MET cc_start: 0.8006 (tmm) cc_final: 0.7777 (tmm) REVERT: D 2193 LEU cc_start: 0.7563 (mt) cc_final: 0.7214 (mt) REVERT: D 2239 ASP cc_start: 0.8145 (m-30) cc_final: 0.7871 (m-30) REVERT: D 2240 LEU cc_start: 0.8638 (OUTLIER) cc_final: 0.8416 (tm) REVERT: D 2525 ARG cc_start: 0.8998 (tpp80) cc_final: 0.8661 (mmt90) REVERT: D 2551 ASN cc_start: 0.4878 (OUTLIER) cc_final: 0.4567 (m110) REVERT: D 2558 LEU cc_start: 0.8691 (OUTLIER) cc_final: 0.8384 (tt) REVERT: D 2579 LEU cc_start: 0.7655 (OUTLIER) cc_final: 0.7359 (mm) REVERT: D 2598 MET cc_start: 0.0657 (ppp) cc_final: 0.0390 (ppp) REVERT: D 2654 MET cc_start: 0.8117 (mtp) cc_final: 0.7545 (mtp) REVERT: D 2723 MET cc_start: 0.7147 (tpp) cc_final: 0.6668 (tpp) outliers start: 327 outliers final: 198 residues processed: 1396 average time/residue: 0.5590 time to fit residues: 1292.9092 Evaluate side-chains 1418 residues out of total 6244 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 253 poor density : 1165 time to evaluate : 4.656 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 PHE Chi-restraints excluded: chain A residue 8 VAL Chi-restraints excluded: chain A residue 9 HIS Chi-restraints excluded: chain A residue 29 LEU Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 73 SER Chi-restraints excluded: chain A residue 74 VAL Chi-restraints excluded: chain A residue 377 LEU Chi-restraints excluded: chain A residue 411 HIS Chi-restraints excluded: chain A residue 436 VAL Chi-restraints excluded: chain A residue 472 ARG Chi-restraints excluded: chain A residue 476 LEU Chi-restraints excluded: chain A residue 783 ASN Chi-restraints excluded: chain A residue 789 ILE Chi-restraints excluded: chain A residue 796 GLU Chi-restraints excluded: chain A residue 803 THR Chi-restraints excluded: chain A residue 819 ILE Chi-restraints excluded: chain A residue 836 LEU Chi-restraints excluded: chain A residue 849 HIS Chi-restraints excluded: chain A residue 854 LEU Chi-restraints excluded: chain A residue 872 GLU Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 1089 LEU Chi-restraints excluded: chain A residue 1110 ASP Chi-restraints excluded: chain A residue 1153 VAL Chi-restraints excluded: chain A residue 1173 LEU Chi-restraints excluded: chain A residue 1189 ILE Chi-restraints excluded: chain A residue 1217 LYS Chi-restraints excluded: chain A residue 1231 TYR Chi-restraints excluded: chain A residue 1238 CYS Chi-restraints excluded: chain A residue 1262 THR Chi-restraints excluded: chain A residue 1267 LEU Chi-restraints excluded: chain A residue 1287 THR Chi-restraints excluded: chain A residue 1396 LEU Chi-restraints excluded: chain A residue 1438 ILE Chi-restraints excluded: chain A residue 1490 ILE Chi-restraints excluded: chain A residue 1779 THR Chi-restraints excluded: chain A residue 1782 SER Chi-restraints excluded: chain A residue 1798 LEU Chi-restraints excluded: chain A residue 1823 ASP Chi-restraints excluded: chain A residue 1844 SER Chi-restraints excluded: chain A residue 1846 MET Chi-restraints excluded: chain A residue 1932 HIS Chi-restraints excluded: chain A residue 2041 GLU Chi-restraints excluded: chain A residue 2042 VAL Chi-restraints excluded: chain A residue 2048 ILE Chi-restraints excluded: chain A residue 2093 ASN Chi-restraints excluded: chain A residue 2095 LEU Chi-restraints excluded: chain A residue 2201 MET Chi-restraints excluded: chain A residue 2269 THR Chi-restraints excluded: chain A residue 2548 ILE Chi-restraints excluded: chain A residue 2572 ASP Chi-restraints excluded: chain A residue 2574 VAL Chi-restraints excluded: chain A residue 2592 ASP Chi-restraints excluded: chain A residue 2623 ASN Chi-restraints excluded: chain A residue 2661 VAL Chi-restraints excluded: chain A residue 2664 LYS Chi-restraints excluded: chain A residue 2721 MET Chi-restraints excluded: chain A residue 2739 LEU Chi-restraints excluded: chain A residue 2746 PHE Chi-restraints excluded: chain A residue 2752 ILE Chi-restraints excluded: chain A residue 2766 ASN Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 9 HIS Chi-restraints excluded: chain B residue 11 LEU Chi-restraints excluded: chain B residue 377 LEU Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 473 ILE Chi-restraints excluded: chain B residue 476 LEU Chi-restraints excluded: chain B residue 481 LEU Chi-restraints excluded: chain B residue 501 GLN Chi-restraints excluded: chain B residue 503 LYS Chi-restraints excluded: chain B residue 507 GLU Chi-restraints excluded: chain B residue 525 MET Chi-restraints excluded: chain B residue 532 THR Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 542 TYR Chi-restraints excluded: chain B residue 560 VAL Chi-restraints excluded: chain B residue 563 GLU Chi-restraints excluded: chain B residue 756 VAL Chi-restraints excluded: chain B residue 762 THR Chi-restraints excluded: chain B residue 806 GLN Chi-restraints excluded: chain B residue 844 LEU Chi-restraints excluded: chain B residue 880 ILE Chi-restraints excluded: chain B residue 881 LEU Chi-restraints excluded: chain B residue 911 PHE Chi-restraints excluded: chain B residue 914 HIS Chi-restraints excluded: chain B residue 1089 LEU Chi-restraints excluded: chain B residue 1153 VAL Chi-restraints excluded: chain B residue 1161 SER Chi-restraints excluded: chain B residue 1174 CYS Chi-restraints excluded: chain B residue 1189 ILE Chi-restraints excluded: chain B residue 1229 THR Chi-restraints excluded: chain B residue 1231 TYR Chi-restraints excluded: chain B residue 1243 LEU Chi-restraints excluded: chain B residue 1255 LEU Chi-restraints excluded: chain B residue 1287 THR Chi-restraints excluded: chain B residue 1323 ARG Chi-restraints excluded: chain B residue 1329 LEU Chi-restraints excluded: chain B residue 1375 SER Chi-restraints excluded: chain B residue 1402 LEU Chi-restraints excluded: chain B residue 1457 ILE Chi-restraints excluded: chain B residue 1473 GLU Chi-restraints excluded: chain B residue 1480 GLU Chi-restraints excluded: chain B residue 1802 ILE Chi-restraints excluded: chain B residue 1806 ASN Chi-restraints excluded: chain B residue 1838 THR Chi-restraints excluded: chain B residue 1872 LEU Chi-restraints excluded: chain B residue 2030 THR Chi-restraints excluded: chain B residue 2044 LEU Chi-restraints excluded: chain B residue 2056 LEU Chi-restraints excluded: chain B residue 2057 LEU Chi-restraints excluded: chain B residue 2066 LEU Chi-restraints excluded: chain B residue 2090 VAL Chi-restraints excluded: chain B residue 2101 LYS Chi-restraints excluded: chain B residue 2166 LEU Chi-restraints excluded: chain B residue 2167 THR Chi-restraints excluded: chain B residue 2170 ARG Chi-restraints excluded: chain B residue 2175 PHE Chi-restraints excluded: chain B residue 2539 CYS Chi-restraints excluded: chain B residue 2564 ASN Chi-restraints excluded: chain B residue 2582 LEU Chi-restraints excluded: chain B residue 2598 MET Chi-restraints excluded: chain B residue 2649 GLN Chi-restraints excluded: chain B residue 2677 LEU Chi-restraints excluded: chain B residue 2682 CYS Chi-restraints excluded: chain B residue 2687 VAL Chi-restraints excluded: chain B residue 2693 PHE Chi-restraints excluded: chain C residue 1 MET Chi-restraints excluded: chain C residue 49 LYS Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 369 THR Chi-restraints excluded: chain C residue 432 ILE Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 532 THR Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 653 LEU Chi-restraints excluded: chain C residue 685 THR Chi-restraints excluded: chain C residue 705 LEU Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 747 LEU Chi-restraints excluded: chain C residue 750 ASN Chi-restraints excluded: chain C residue 773 LEU Chi-restraints excluded: chain C residue 836 LEU Chi-restraints excluded: chain C residue 851 LEU Chi-restraints excluded: chain C residue 872 GLU Chi-restraints excluded: chain C residue 881 LEU Chi-restraints excluded: chain C residue 912 ILE Chi-restraints excluded: chain C residue 916 CYS Chi-restraints excluded: chain C residue 923 LEU Chi-restraints excluded: chain C residue 1109 LYS Chi-restraints excluded: chain C residue 1138 LYS Chi-restraints excluded: chain C residue 1173 LEU Chi-restraints excluded: chain C residue 1209 THR Chi-restraints excluded: chain C residue 1214 VAL Chi-restraints excluded: chain C residue 1234 CYS Chi-restraints excluded: chain C residue 1279 LEU Chi-restraints excluded: chain C residue 1337 ASN Chi-restraints excluded: chain C residue 1339 LEU Chi-restraints excluded: chain C residue 1373 GLN Chi-restraints excluded: chain C residue 1396 LEU Chi-restraints excluded: chain C residue 1398 LEU Chi-restraints excluded: chain C residue 1698 THR Chi-restraints excluded: chain C residue 1714 MET Chi-restraints excluded: chain C residue 1828 GLN Chi-restraints excluded: chain C residue 1838 THR Chi-restraints excluded: chain C residue 1839 TRP Chi-restraints excluded: chain C residue 1929 ASN Chi-restraints excluded: chain C residue 1932 HIS Chi-restraints excluded: chain C residue 1941 VAL Chi-restraints excluded: chain C residue 1959 LYS Chi-restraints excluded: chain C residue 1962 ASN Chi-restraints excluded: chain C residue 2028 SER Chi-restraints excluded: chain C residue 2097 VAL Chi-restraints excluded: chain C residue 2098 LEU Chi-restraints excluded: chain C residue 2102 MET Chi-restraints excluded: chain C residue 2203 ASP Chi-restraints excluded: chain C residue 2291 VAL Chi-restraints excluded: chain C residue 2525 ARG Chi-restraints excluded: chain C residue 2548 ILE Chi-restraints excluded: chain C residue 2564 ASN Chi-restraints excluded: chain C residue 2661 VAL Chi-restraints excluded: chain C residue 2686 ASN Chi-restraints excluded: chain D residue 8 VAL Chi-restraints excluded: chain D residue 29 LEU Chi-restraints excluded: chain D residue 49 LYS Chi-restraints excluded: chain D residue 75 GLN Chi-restraints excluded: chain D residue 381 LEU Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 395 TRP Chi-restraints excluded: chain D residue 401 TYR Chi-restraints excluded: chain D residue 467 GLU Chi-restraints excluded: chain D residue 512 LYS Chi-restraints excluded: chain D residue 534 VAL Chi-restraints excluded: chain D residue 542 TYR Chi-restraints excluded: chain D residue 543 HIS Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 563 GLU Chi-restraints excluded: chain D residue 568 MET Chi-restraints excluded: chain D residue 569 ASN Chi-restraints excluded: chain D residue 650 GLN Chi-restraints excluded: chain D residue 651 TRP Chi-restraints excluded: chain D residue 705 LEU Chi-restraints excluded: chain D residue 752 ASP Chi-restraints excluded: chain D residue 773 LEU Chi-restraints excluded: chain D residue 799 VAL Chi-restraints excluded: chain D residue 813 ARG Chi-restraints excluded: chain D residue 834 ASP Chi-restraints excluded: chain D residue 872 GLU Chi-restraints excluded: chain D residue 877 MET Chi-restraints excluded: chain D residue 911 PHE Chi-restraints excluded: chain D residue 912 ILE Chi-restraints excluded: chain D residue 917 ASP Chi-restraints excluded: chain D residue 930 CYS Chi-restraints excluded: chain D residue 1088 ILE Chi-restraints excluded: chain D residue 1098 LEU Chi-restraints excluded: chain D residue 1153 VAL Chi-restraints excluded: chain D residue 1187 GLU Chi-restraints excluded: chain D residue 1189 ILE Chi-restraints excluded: chain D residue 1211 CYS Chi-restraints excluded: chain D residue 1214 VAL Chi-restraints excluded: chain D residue 1231 TYR Chi-restraints excluded: chain D residue 1242 THR Chi-restraints excluded: chain D residue 1244 ILE Chi-restraints excluded: chain D residue 1267 LEU Chi-restraints excluded: chain D residue 1274 HIS Chi-restraints excluded: chain D residue 1330 GLU Chi-restraints excluded: chain D residue 1445 SER Chi-restraints excluded: chain D residue 1478 VAL Chi-restraints excluded: chain D residue 1480 GLU Chi-restraints excluded: chain D residue 1490 ILE Chi-restraints excluded: chain D residue 1714 MET Chi-restraints excluded: chain D residue 1780 SER Chi-restraints excluded: chain D residue 1817 VAL Chi-restraints excluded: chain D residue 1836 ILE Chi-restraints excluded: chain D residue 1869 ASN Chi-restraints excluded: chain D residue 1911 MET Chi-restraints excluded: chain D residue 1943 SER Chi-restraints excluded: chain D residue 1961 MET Chi-restraints excluded: chain D residue 2029 MET Chi-restraints excluded: chain D residue 2030 THR Chi-restraints excluded: chain D residue 2058 GLN Chi-restraints excluded: chain D residue 2086 MET Chi-restraints excluded: chain D residue 2089 THR Chi-restraints excluded: chain D residue 2090 VAL Chi-restraints excluded: chain D residue 2203 ASP Chi-restraints excluded: chain D residue 2229 MET Chi-restraints excluded: chain D residue 2240 LEU Chi-restraints excluded: chain D residue 2307 GLU Chi-restraints excluded: chain D residue 2551 ASN Chi-restraints excluded: chain D residue 2558 LEU Chi-restraints excluded: chain D residue 2579 LEU Chi-restraints excluded: chain D residue 2684 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 708 random chunks: chunk 636 optimal weight: 20.0000 chunk 484 optimal weight: 0.5980 chunk 334 optimal weight: 7.9990 chunk 71 optimal weight: 4.9990 chunk 307 optimal weight: 5.9990 chunk 432 optimal weight: 0.9980 chunk 646 optimal weight: 0.5980 chunk 684 optimal weight: 0.9990 chunk 337 optimal weight: 2.9990 chunk 612 optimal weight: 5.9990 chunk 184 optimal weight: 0.7980 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 914 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1191 GLN A1274 HIS A1952 GLN A1962 ASN A2680 ASN B 57 HIS ** B 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 411 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 650 GLN B 780 GLN B 782 ASN B 806 GLN ** B 849 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 890 GLN ** B 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1176 ASN B1269 ASN ** B1274 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1840 ASN ** B1870 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1963 GLN ** B2093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 477 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 501 GLN C 513 ASN C 543 HIS ** C 849 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1826 ASN ** C1828 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C2564 ASN D 411 HIS ** D 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 909 GLN ** D1290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1410 GLN D2551 ASN ** D2566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2680 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6505 moved from start: 0.1546 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.078 56844 Z= 0.195 Angle : 0.605 13.584 77040 Z= 0.303 Chirality : 0.041 0.290 8700 Planarity : 0.005 0.074 9992 Dihedral : 7.292 86.155 7882 Min Nonbonded Distance : 2.141 Molprobity Statistics. All-atom Clashscore : 17.54 Ramachandran Plot: Outliers : 0.13 % Allowed : 6.55 % Favored : 93.33 % Rotamer: Outliers : 4.92 % Allowed : 17.12 % Favored : 77.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.36 (0.10), residues: 7012 helix: 0.76 (0.10), residues: 2815 sheet: -0.46 (0.21), residues: 611 loop : -0.99 (0.11), residues: 3586 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP D 493 HIS 0.025 0.001 HIS A 879 PHE 0.052 0.001 PHE D1951 TYR 0.039 0.002 TYR A 542 ARG 0.007 0.000 ARG C 889 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1488 residues out of total 6244 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 307 poor density : 1181 time to evaluate : 4.859 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: A 16 ASP cc_start: 0.7801 (t0) cc_final: 0.7106 (t0) REVERT: A 20 ASP cc_start: 0.7016 (m-30) cc_final: 0.6576 (m-30) REVERT: A 423 LYS cc_start: 0.8037 (mptt) cc_final: 0.7659 (mmmt) REVERT: A 476 LEU cc_start: 0.6716 (OUTLIER) cc_final: 0.6280 (mt) REVERT: A 489 ASN cc_start: 0.8127 (t0) cc_final: 0.7839 (t0) REVERT: A 525 MET cc_start: 0.7767 (tpp) cc_final: 0.7507 (tmm) REVERT: A 669 LYS cc_start: 0.7243 (tptt) cc_final: 0.7001 (tptt) REVERT: A 736 LYS cc_start: 0.6805 (tptp) cc_final: 0.6561 (tptp) REVERT: A 754 LYS cc_start: 0.7669 (mptt) cc_final: 0.6604 (mtmt) REVERT: A 772 ASP cc_start: 0.8167 (t0) cc_final: 0.7901 (t0) REVERT: A 795 ASN cc_start: 0.7604 (t0) cc_final: 0.7379 (t0) REVERT: A 812 LEU cc_start: 0.7440 (mt) cc_final: 0.7170 (mm) REVERT: A 827 MET cc_start: 0.7340 (mmt) cc_final: 0.6751 (mpp) REVERT: A 849 HIS cc_start: 0.4227 (OUTLIER) cc_final: 0.3598 (t-90) REVERT: A 930 CYS cc_start: 0.6900 (t) cc_final: 0.6606 (t) REVERT: A 1089 LEU cc_start: 0.8015 (OUTLIER) cc_final: 0.7746 (mm) REVERT: A 1090 LYS cc_start: 0.8216 (tptp) cc_final: 0.7870 (tptp) REVERT: A 1110 ASP cc_start: 0.7684 (OUTLIER) cc_final: 0.7462 (p0) REVERT: A 1114 MET cc_start: 0.7395 (ptp) cc_final: 0.7144 (ptt) REVERT: A 1124 ARG cc_start: 0.7001 (mmt-90) cc_final: 0.6512 (tpp-160) REVERT: A 1189 ILE cc_start: 0.7539 (mm) cc_final: 0.7271 (mm) REVERT: A 1233 ASP cc_start: 0.7269 (OUTLIER) cc_final: 0.5855 (p0) REVERT: A 1236 GLU cc_start: 0.7437 (pp20) cc_final: 0.7086 (pp20) REVERT: A 1319 LEU cc_start: 0.8401 (mm) cc_final: 0.8102 (pp) REVERT: A 1320 GLU cc_start: 0.8011 (tt0) cc_final: 0.7736 (tt0) REVERT: A 1349 GLU cc_start: 0.6935 (mp0) cc_final: 0.6730 (mp0) REVERT: A 1359 ARG cc_start: 0.7694 (ptp90) cc_final: 0.7469 (ptp90) REVERT: A 1398 LEU cc_start: 0.6951 (tp) cc_final: 0.6727 (tp) REVERT: A 1476 CYS cc_start: 0.7877 (m) cc_final: 0.7503 (m) REVERT: A 1507 MET cc_start: 0.6374 (mmm) cc_final: 0.6172 (mmm) REVERT: A 1712 ARG cc_start: 0.7610 (tpt-90) cc_final: 0.7207 (tpt-90) REVERT: A 1818 LYS cc_start: 0.6858 (ptpp) cc_final: 0.6576 (ptpp) REVERT: A 1822 GLN cc_start: 0.7644 (tp-100) cc_final: 0.7082 (tp-100) REVERT: A 1823 ASP cc_start: 0.6638 (OUTLIER) cc_final: 0.6135 (m-30) REVERT: A 1826 ASN cc_start: 0.7824 (m110) cc_final: 0.7479 (m110) REVERT: A 1830 TYR cc_start: 0.7946 (t80) cc_final: 0.7647 (t80) REVERT: A 1950 VAL cc_start: 0.8070 (m) cc_final: 0.7761 (p) REVERT: A 2048 ILE cc_start: 0.7498 (OUTLIER) cc_final: 0.6983 (mt) REVERT: A 2094 CYS cc_start: 0.8043 (m) cc_final: 0.7560 (m) REVERT: A 2096 GLU cc_start: 0.7338 (tp30) cc_final: 0.6987 (tp30) REVERT: A 2102 MET cc_start: 0.4441 (ppp) cc_final: 0.4141 (ppp) REVERT: A 2186 LEU cc_start: 0.8624 (mt) cc_final: 0.8371 (mt) REVERT: A 2236 GLN cc_start: 0.7222 (tm-30) cc_final: 0.6961 (tm-30) REVERT: A 2256 MET cc_start: 0.7661 (mmt) cc_final: 0.7396 (mmp) REVERT: A 2272 MET cc_start: 0.5759 (tpt) cc_final: 0.5523 (tpt) REVERT: A 2507 GLN cc_start: 0.7064 (mt0) cc_final: 0.6376 (tt0) REVERT: A 2513 PHE cc_start: 0.7041 (m-80) cc_final: 0.6454 (m-80) REVERT: A 2529 PHE cc_start: 0.7980 (m-10) cc_final: 0.7768 (m-80) REVERT: A 2530 ARG cc_start: 0.7955 (ttm-80) cc_final: 0.7643 (tpp80) REVERT: A 2539 CYS cc_start: 0.7324 (OUTLIER) cc_final: 0.6691 (p) REVERT: A 2541 LEU cc_start: 0.8493 (OUTLIER) cc_final: 0.8234 (tt) REVERT: A 2575 MET cc_start: 0.7934 (tpp) cc_final: 0.7686 (tpp) REVERT: A 2579 LEU cc_start: 0.7291 (mm) cc_final: 0.6751 (mm) REVERT: A 2643 MET cc_start: 0.8077 (mpp) cc_final: 0.6925 (mpp) REVERT: A 2721 MET cc_start: 0.7850 (OUTLIER) cc_final: 0.6722 (ptp) REVERT: A 2733 TRP cc_start: 0.6990 (m100) cc_final: 0.6394 (m100) REVERT: A 2749 MET cc_start: 0.7550 (tpp) cc_final: 0.7277 (tpp) REVERT: A 2771 ARG cc_start: 0.8131 (ttm170) cc_final: 0.7825 (ttm170) REVERT: A 2784 LYS cc_start: 0.8481 (pttm) cc_final: 0.8238 (pttm) REVERT: B 363 TRP cc_start: 0.6301 (t60) cc_final: 0.5956 (t60) REVERT: B 377 LEU cc_start: 0.3772 (OUTLIER) cc_final: 0.2934 (mt) REVERT: B 390 LEU cc_start: 0.7781 (OUTLIER) cc_final: 0.7300 (tt) REVERT: B 394 LYS cc_start: 0.7599 (mtmm) cc_final: 0.7264 (mtmm) REVERT: B 442 LYS cc_start: 0.7091 (mttt) cc_final: 0.6737 (mttp) REVERT: B 476 LEU cc_start: 0.7927 (OUTLIER) cc_final: 0.7709 (mp) REVERT: B 501 GLN cc_start: 0.8639 (OUTLIER) cc_final: 0.7840 (pm20) REVERT: B 507 GLU cc_start: 0.7606 (OUTLIER) cc_final: 0.6793 (mm-30) REVERT: B 542 TYR cc_start: 0.6166 (OUTLIER) cc_final: 0.5776 (t80) REVERT: B 563 GLU cc_start: 0.7016 (OUTLIER) cc_final: 0.6023 (mp0) REVERT: B 709 ARG cc_start: 0.8185 (mmm-85) cc_final: 0.7942 (mmm-85) REVERT: B 742 GLU cc_start: 0.7758 (tp30) cc_final: 0.7429 (tp30) REVERT: B 754 LYS cc_start: 0.8060 (mtmm) cc_final: 0.7748 (mtmm) REVERT: B 814 ASP cc_start: 0.7058 (p0) cc_final: 0.6776 (p0) REVERT: B 835 TRP cc_start: 0.8138 (m100) cc_final: 0.7930 (m100) REVERT: B 872 GLU cc_start: 0.7336 (mp0) cc_final: 0.6567 (mp0) REVERT: B 927 VAL cc_start: 0.7826 (t) cc_final: 0.7606 (p) REVERT: B 1082 LYS cc_start: 0.7627 (mmmt) cc_final: 0.7365 (mmmt) REVERT: B 1087 PHE cc_start: 0.7309 (m-10) cc_final: 0.7024 (m-80) REVERT: B 1114 MET cc_start: 0.6971 (ptp) cc_final: 0.6711 (ptp) REVERT: B 1134 GLU cc_start: 0.7528 (pp20) cc_final: 0.7153 (pp20) REVERT: B 1188 HIS cc_start: 0.7114 (m90) cc_final: 0.6787 (m90) REVERT: B 1189 ILE cc_start: 0.7968 (OUTLIER) cc_final: 0.7478 (mm) REVERT: B 1222 LYS cc_start: 0.7325 (mmtm) cc_final: 0.6694 (mmtm) REVERT: B 1253 ASP cc_start: 0.7367 (t0) cc_final: 0.7120 (t0) REVERT: B 1335 ASP cc_start: 0.8093 (t70) cc_final: 0.7289 (t70) REVERT: B 1337 ASN cc_start: 0.8233 (m-40) cc_final: 0.7917 (m110) REVERT: B 1339 LEU cc_start: 0.8348 (OUTLIER) cc_final: 0.8044 (mm) REVERT: B 1438 ILE cc_start: 0.6632 (OUTLIER) cc_final: 0.6114 (mm) REVERT: B 1440 SER cc_start: 0.7405 (t) cc_final: 0.6895 (t) REVERT: B 1442 GLU cc_start: 0.7616 (tt0) cc_final: 0.7308 (tt0) REVERT: B 1488 MET cc_start: 0.8099 (tpp) cc_final: 0.7820 (mmm) REVERT: B 1822 GLN cc_start: 0.7671 (tp-100) cc_final: 0.7142 (tp-100) REVERT: B 1828 GLN cc_start: 0.7979 (tp40) cc_final: 0.7573 (tp40) REVERT: B 1838 THR cc_start: 0.7702 (OUTLIER) cc_final: 0.7477 (p) REVERT: B 1846 MET cc_start: 0.7926 (mmt) cc_final: 0.7319 (mmp) REVERT: B 1850 GLU cc_start: 0.7258 (tp30) cc_final: 0.6949 (tp30) REVERT: B 2027 ASP cc_start: 0.7972 (p0) cc_final: 0.7733 (p0) REVERT: B 2029 MET cc_start: 0.7589 (mtp) cc_final: 0.7346 (mtp) REVERT: B 2041 GLU cc_start: 0.7734 (tm-30) cc_final: 0.7533 (tm-30) REVERT: B 2044 LEU cc_start: 0.8100 (OUTLIER) cc_final: 0.7829 (tt) REVERT: B 2052 ASP cc_start: 0.7348 (t70) cc_final: 0.7062 (t70) REVERT: B 2056 LEU cc_start: 0.8396 (OUTLIER) cc_final: 0.8121 (mm) REVERT: B 2066 LEU cc_start: 0.8685 (OUTLIER) cc_final: 0.8404 (tp) REVERT: B 2102 MET cc_start: 0.6466 (mpp) cc_final: 0.6261 (mpp) REVERT: B 2167 THR cc_start: 0.6999 (OUTLIER) cc_final: 0.6546 (p) REVERT: B 2169 PHE cc_start: 0.8259 (t80) cc_final: 0.7582 (t80) REVERT: B 2201 MET cc_start: 0.7303 (ttm) cc_final: 0.6833 (ttm) REVERT: B 2214 GLU cc_start: 0.7400 (tp30) cc_final: 0.7167 (tp30) REVERT: B 2229 MET cc_start: 0.7599 (mmp) cc_final: 0.7275 (mmt) REVERT: B 2559 LEU cc_start: 0.9059 (mt) cc_final: 0.8772 (mt) REVERT: B 2630 ASN cc_start: 0.8909 (m-40) cc_final: 0.8578 (p0) REVERT: B 2654 MET cc_start: 0.7035 (mtp) cc_final: 0.6618 (mtp) REVERT: B 2668 GLU cc_start: 0.7931 (mt-10) cc_final: 0.7503 (mt-10) REVERT: B 2669 ASP cc_start: 0.8277 (t70) cc_final: 0.7753 (t0) REVERT: B 2749 MET cc_start: 0.6134 (mmm) cc_final: 0.5896 (mmm) REVERT: C 27 GLU cc_start: 0.7810 (mm-30) cc_final: 0.7489 (mm-30) REVERT: C 72 PHE cc_start: 0.7767 (p90) cc_final: 0.7315 (p90) REVERT: C 369 THR cc_start: 0.6957 (OUTLIER) cc_final: 0.6641 (p) REVERT: C 389 GLU cc_start: 0.5977 (mp0) cc_final: 0.5481 (mp0) REVERT: C 411 HIS cc_start: 0.7101 (t70) cc_final: 0.6706 (t70) REVERT: C 416 PHE cc_start: 0.8402 (t80) cc_final: 0.8069 (t80) REVERT: C 439 GLU cc_start: 0.7940 (tm-30) cc_final: 0.7553 (tm-30) REVERT: C 442 LYS cc_start: 0.7470 (mttt) cc_final: 0.7183 (mmtt) REVERT: C 481 LEU cc_start: 0.8296 (tp) cc_final: 0.7998 (tp) REVERT: C 492 TYR cc_start: 0.6921 (m-80) cc_final: 0.6274 (m-10) REVERT: C 493 TRP cc_start: 0.6709 (p-90) cc_final: 0.6479 (p-90) REVERT: C 532 THR cc_start: 0.4239 (OUTLIER) cc_final: 0.2368 (t) REVERT: C 568 MET cc_start: 0.6217 (mtm) cc_final: 0.5946 (mtt) REVERT: C 653 LEU cc_start: 0.5320 (OUTLIER) cc_final: 0.4407 (pt) REVERT: C 660 GLU cc_start: 0.7578 (pp20) cc_final: 0.7241 (tt0) REVERT: C 834 ASP cc_start: 0.7166 (p0) cc_final: 0.6910 (p0) REVERT: C 915 ARG cc_start: 0.7601 (mmm-85) cc_final: 0.7399 (mmm160) REVERT: C 916 CYS cc_start: 0.7881 (OUTLIER) cc_final: 0.6636 (t) REVERT: C 923 LEU cc_start: 0.5211 (OUTLIER) cc_final: 0.4930 (mm) REVERT: C 1124 ARG cc_start: 0.6675 (mmt180) cc_final: 0.4728 (mmt180) REVERT: C 1210 GLU cc_start: 0.6871 (mp0) cc_final: 0.6583 (mp0) REVERT: C 1279 LEU cc_start: 0.4223 (OUTLIER) cc_final: 0.3604 (mt) REVERT: C 1522 ARG cc_start: 0.7502 (ttp80) cc_final: 0.7090 (ttp80) REVERT: C 1690 MET cc_start: 0.1843 (tpp) cc_final: 0.0994 (tpp) REVERT: C 1709 GLN cc_start: 0.6769 (mp10) cc_final: 0.6436 (mp10) REVERT: C 1794 GLN cc_start: 0.7385 (tp40) cc_final: 0.6904 (tp40) REVERT: C 1807 HIS cc_start: 0.7031 (t-90) cc_final: 0.6588 (t-90) REVERT: C 1823 ASP cc_start: 0.7010 (m-30) cc_final: 0.6568 (m-30) REVERT: C 1826 ASN cc_start: 0.7433 (m110) cc_final: 0.7223 (m110) REVERT: C 1828 GLN cc_start: 0.8150 (mt0) cc_final: 0.7743 (tt0) REVERT: C 1920 TYR cc_start: 0.7307 (t80) cc_final: 0.6946 (t80) REVERT: C 1932 HIS cc_start: 0.7054 (OUTLIER) cc_final: 0.6689 (m-70) REVERT: C 1951 PHE cc_start: 0.8195 (t80) cc_final: 0.7770 (t80) REVERT: C 2029 MET cc_start: 0.6493 (mtm) cc_final: 0.6004 (mtm) REVERT: C 2052 ASP cc_start: 0.7687 (t0) cc_final: 0.7390 (t70) REVERT: C 2067 PHE cc_start: 0.7974 (m-80) cc_final: 0.7752 (m-80) REVERT: C 2069 ARG cc_start: 0.7156 (mtp-110) cc_final: 0.6873 (mtp-110) REVERT: C 2229 MET cc_start: 0.8303 (ptp) cc_final: 0.7928 (ptp) REVERT: C 2230 GLU cc_start: 0.7516 (pt0) cc_final: 0.7085 (pp20) REVERT: C 2256 MET cc_start: 0.4842 (mmp) cc_final: 0.4407 (mmp) REVERT: C 2291 VAL cc_start: 0.5520 (OUTLIER) cc_final: 0.5017 (t) REVERT: C 2515 THR cc_start: 0.7937 (t) cc_final: 0.7328 (p) REVERT: C 2534 ARG cc_start: 0.7968 (ptm160) cc_final: 0.7481 (ptm-80) REVERT: C 2536 LEU cc_start: 0.8257 (mm) cc_final: 0.7997 (mm) REVERT: C 2564 ASN cc_start: 0.5242 (OUTLIER) cc_final: 0.4322 (m110) REVERT: C 2598 MET cc_start: -0.0599 (OUTLIER) cc_final: -0.1233 (ptt) REVERT: C 2654 MET cc_start: 0.5888 (mtp) cc_final: 0.5612 (mtp) REVERT: C 2675 PHE cc_start: 0.7720 (t80) cc_final: 0.7382 (t80) REVERT: C 2723 MET cc_start: 0.5648 (mmm) cc_final: 0.5355 (mmm) REVERT: C 2744 GLU cc_start: 0.7442 (mt-10) cc_final: 0.7032 (mt-10) REVERT: D 15 GLU cc_start: 0.7701 (mp0) cc_final: 0.7475 (mp0) REVERT: D 20 ASP cc_start: 0.7670 (m-30) cc_final: 0.7375 (m-30) REVERT: D 27 GLU cc_start: 0.7710 (tm-30) cc_final: 0.6702 (tm-30) REVERT: D 31 LYS cc_start: 0.8154 (mttt) cc_final: 0.7622 (mttt) REVERT: D 49 LYS cc_start: 0.7003 (OUTLIER) cc_final: 0.5170 (tttp) REVERT: D 70 ILE cc_start: 0.7718 (tp) cc_final: 0.7453 (mm) REVERT: D 390 LEU cc_start: 0.8488 (OUTLIER) cc_final: 0.8119 (tt) REVERT: D 395 TRP cc_start: 0.5987 (OUTLIER) cc_final: 0.4480 (m100) REVERT: D 422 GLU cc_start: 0.7120 (pm20) cc_final: 0.6808 (pm20) REVERT: D 475 SER cc_start: 0.8022 (p) cc_final: 0.7720 (m) REVERT: D 482 TYR cc_start: 0.6775 (p90) cc_final: 0.6521 (p90) REVERT: D 492 TYR cc_start: 0.6779 (m-80) cc_final: 0.6578 (m-80) REVERT: D 505 MET cc_start: 0.8242 (ptm) cc_final: 0.7901 (ptt) REVERT: D 543 HIS cc_start: 0.4734 (OUTLIER) cc_final: 0.1391 (t-90) REVERT: D 650 GLN cc_start: 0.6589 (OUTLIER) cc_final: 0.5255 (mm110) REVERT: D 747 LEU cc_start: 0.8179 (mm) cc_final: 0.7926 (mm) REVERT: D 773 LEU cc_start: 0.3404 (OUTLIER) cc_final: 0.2702 (mt) REVERT: D 813 ARG cc_start: 0.4970 (OUTLIER) cc_final: 0.4478 (ttp-110) REVERT: D 834 ASP cc_start: 0.5775 (OUTLIER) cc_final: 0.5386 (t0) REVERT: D 911 PHE cc_start: 0.7574 (OUTLIER) cc_final: 0.6533 (t80) REVERT: D 1077 GLU cc_start: 0.6785 (mt-10) cc_final: 0.6578 (mt-10) REVERT: D 1088 ILE cc_start: 0.7166 (OUTLIER) cc_final: 0.6859 (mm) REVERT: D 1187 GLU cc_start: 0.7270 (OUTLIER) cc_final: 0.5068 (mp0) REVERT: D 1222 LYS cc_start: 0.7794 (tmtt) cc_final: 0.7531 (tmtt) REVERT: D 1235 TRP cc_start: 0.8031 (p-90) cc_final: 0.7531 (p-90) REVERT: D 1241 LYS cc_start: 0.7860 (mtmm) cc_final: 0.7608 (mtmm) REVERT: D 1244 ILE cc_start: 0.6727 (OUTLIER) cc_final: 0.6084 (mm) REVERT: D 1293 TYR cc_start: 0.7903 (t80) cc_final: 0.7604 (t80) REVERT: D 1314 MET cc_start: 0.4818 (ttt) cc_final: 0.4406 (ttt) REVERT: D 1320 GLU cc_start: 0.7377 (pm20) cc_final: 0.6962 (pm20) REVERT: D 1330 GLU cc_start: 0.7078 (OUTLIER) cc_final: 0.5726 (tm-30) REVERT: D 1371 LEU cc_start: 0.8290 (mt) cc_final: 0.8056 (tp) REVERT: D 1381 ASP cc_start: 0.6471 (m-30) cc_final: 0.5915 (m-30) REVERT: D 1382 CYS cc_start: 0.7634 (t) cc_final: 0.6628 (m) REVERT: D 1480 GLU cc_start: 0.6878 (tm-30) cc_final: 0.6631 (tm-30) REVERT: D 1511 GLU cc_start: 0.7073 (tm-30) cc_final: 0.6777 (tm-30) REVERT: D 1690 MET cc_start: -0.0130 (mpp) cc_final: -0.0452 (mpp) REVERT: D 1854 ARG cc_start: 0.7644 (tpp80) cc_final: 0.7435 (ttm170) REVERT: D 1952 GLN cc_start: 0.7488 (tp40) cc_final: 0.7125 (tp40) REVERT: D 1955 ILE cc_start: 0.8488 (mt) cc_final: 0.8283 (mm) REVERT: D 1956 TYR cc_start: 0.7969 (t80) cc_final: 0.7699 (t80) REVERT: D 2028 SER cc_start: 0.5910 (OUTLIER) cc_final: 0.4954 (p) REVERT: D 2040 PHE cc_start: 0.7253 (m-10) cc_final: 0.6934 (m-10) REVERT: D 2041 GLU cc_start: 0.7432 (mp0) cc_final: 0.7164 (mp0) REVERT: D 2178 MET cc_start: 0.6794 (ppp) cc_final: 0.6556 (ppp) REVERT: D 2180 ILE cc_start: 0.7369 (mt) cc_final: 0.6730 (mt) REVERT: D 2184 MET cc_start: 0.7972 (tmm) cc_final: 0.7717 (tmm) REVERT: D 2193 LEU cc_start: 0.7522 (mt) cc_final: 0.7198 (mt) REVERT: D 2239 ASP cc_start: 0.8093 (m-30) cc_final: 0.7849 (m-30) REVERT: D 2240 LEU cc_start: 0.8649 (OUTLIER) cc_final: 0.8423 (tm) REVERT: D 2515 THR cc_start: 0.7085 (p) cc_final: 0.6850 (p) REVERT: D 2525 ARG cc_start: 0.8912 (tpp80) cc_final: 0.8593 (mmt90) REVERT: D 2551 ASN cc_start: 0.4906 (OUTLIER) cc_final: 0.4592 (m110) REVERT: D 2558 LEU cc_start: 0.8648 (OUTLIER) cc_final: 0.8356 (tt) REVERT: D 2579 LEU cc_start: 0.7655 (OUTLIER) cc_final: 0.7415 (mm) REVERT: D 2598 MET cc_start: 0.0702 (ppp) cc_final: 0.0474 (ppp) REVERT: D 2654 MET cc_start: 0.8043 (mtp) cc_final: 0.7445 (mtp) REVERT: D 2723 MET cc_start: 0.7115 (tpp) cc_final: 0.6616 (tpp) outliers start: 307 outliers final: 182 residues processed: 1380 average time/residue: 0.5496 time to fit residues: 1251.1167 Evaluate side-chains 1381 residues out of total 6244 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 235 poor density : 1146 time to evaluate : 4.620 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 PHE Chi-restraints excluded: chain A residue 8 VAL Chi-restraints excluded: chain A residue 9 HIS Chi-restraints excluded: chain A residue 29 LEU Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 73 SER Chi-restraints excluded: chain A residue 74 VAL Chi-restraints excluded: chain A residue 377 LEU Chi-restraints excluded: chain A residue 411 HIS Chi-restraints excluded: chain A residue 436 VAL Chi-restraints excluded: chain A residue 461 THR Chi-restraints excluded: chain A residue 472 ARG Chi-restraints excluded: chain A residue 476 LEU Chi-restraints excluded: chain A residue 541 LEU Chi-restraints excluded: chain A residue 783 ASN Chi-restraints excluded: chain A residue 789 ILE Chi-restraints excluded: chain A residue 803 THR Chi-restraints excluded: chain A residue 819 ILE Chi-restraints excluded: chain A residue 836 LEU Chi-restraints excluded: chain A residue 849 HIS Chi-restraints excluded: chain A residue 872 GLU Chi-restraints excluded: chain A residue 908 LEU Chi-restraints excluded: chain A residue 1089 LEU Chi-restraints excluded: chain A residue 1110 ASP Chi-restraints excluded: chain A residue 1231 TYR Chi-restraints excluded: chain A residue 1233 ASP Chi-restraints excluded: chain A residue 1238 CYS Chi-restraints excluded: chain A residue 1262 THR Chi-restraints excluded: chain A residue 1267 LEU Chi-restraints excluded: chain A residue 1396 LEU Chi-restraints excluded: chain A residue 1441 VAL Chi-restraints excluded: chain A residue 1490 ILE Chi-restraints excluded: chain A residue 1519 LEU Chi-restraints excluded: chain A residue 1715 GLN Chi-restraints excluded: chain A residue 1782 SER Chi-restraints excluded: chain A residue 1798 LEU Chi-restraints excluded: chain A residue 1823 ASP Chi-restraints excluded: chain A residue 1846 MET Chi-restraints excluded: chain A residue 1932 HIS Chi-restraints excluded: chain A residue 2041 GLU Chi-restraints excluded: chain A residue 2042 VAL Chi-restraints excluded: chain A residue 2048 ILE Chi-restraints excluded: chain A residue 2093 ASN Chi-restraints excluded: chain A residue 2095 LEU Chi-restraints excluded: chain A residue 2269 THR Chi-restraints excluded: chain A residue 2539 CYS Chi-restraints excluded: chain A residue 2541 LEU Chi-restraints excluded: chain A residue 2548 ILE Chi-restraints excluded: chain A residue 2574 VAL Chi-restraints excluded: chain A residue 2592 ASP Chi-restraints excluded: chain A residue 2623 ASN Chi-restraints excluded: chain A residue 2664 LYS Chi-restraints excluded: chain A residue 2680 ASN Chi-restraints excluded: chain A residue 2721 MET Chi-restraints excluded: chain A residue 2746 PHE Chi-restraints excluded: chain A residue 2752 ILE Chi-restraints excluded: chain A residue 2766 ASN Chi-restraints excluded: chain A residue 2780 LYS Chi-restraints excluded: chain B residue 9 HIS Chi-restraints excluded: chain B residue 11 LEU Chi-restraints excluded: chain B residue 377 LEU Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 473 ILE Chi-restraints excluded: chain B residue 476 LEU Chi-restraints excluded: chain B residue 481 LEU Chi-restraints excluded: chain B residue 501 GLN Chi-restraints excluded: chain B residue 507 GLU Chi-restraints excluded: chain B residue 525 MET Chi-restraints excluded: chain B residue 542 TYR Chi-restraints excluded: chain B residue 560 VAL Chi-restraints excluded: chain B residue 561 LEU Chi-restraints excluded: chain B residue 563 GLU Chi-restraints excluded: chain B residue 570 ASP Chi-restraints excluded: chain B residue 756 VAL Chi-restraints excluded: chain B residue 806 GLN Chi-restraints excluded: chain B residue 844 LEU Chi-restraints excluded: chain B residue 880 ILE Chi-restraints excluded: chain B residue 881 LEU Chi-restraints excluded: chain B residue 914 HIS Chi-restraints excluded: chain B residue 1089 LEU Chi-restraints excluded: chain B residue 1153 VAL Chi-restraints excluded: chain B residue 1161 SER Chi-restraints excluded: chain B residue 1164 ASN Chi-restraints excluded: chain B residue 1174 CYS Chi-restraints excluded: chain B residue 1189 ILE Chi-restraints excluded: chain B residue 1229 THR Chi-restraints excluded: chain B residue 1231 TYR Chi-restraints excluded: chain B residue 1243 LEU Chi-restraints excluded: chain B residue 1255 LEU Chi-restraints excluded: chain B residue 1267 LEU Chi-restraints excluded: chain B residue 1287 THR Chi-restraints excluded: chain B residue 1323 ARG Chi-restraints excluded: chain B residue 1329 LEU Chi-restraints excluded: chain B residue 1339 LEU Chi-restraints excluded: chain B residue 1363 LEU Chi-restraints excluded: chain B residue 1402 LEU Chi-restraints excluded: chain B residue 1425 THR Chi-restraints excluded: chain B residue 1438 ILE Chi-restraints excluded: chain B residue 1480 GLU Chi-restraints excluded: chain B residue 1504 ILE Chi-restraints excluded: chain B residue 1801 LEU Chi-restraints excluded: chain B residue 1806 ASN Chi-restraints excluded: chain B residue 1838 THR Chi-restraints excluded: chain B residue 1872 LEU Chi-restraints excluded: chain B residue 1947 VAL Chi-restraints excluded: chain B residue 1963 GLN Chi-restraints excluded: chain B residue 2044 LEU Chi-restraints excluded: chain B residue 2056 LEU Chi-restraints excluded: chain B residue 2057 LEU Chi-restraints excluded: chain B residue 2066 LEU Chi-restraints excluded: chain B residue 2090 VAL Chi-restraints excluded: chain B residue 2101 LYS Chi-restraints excluded: chain B residue 2166 LEU Chi-restraints excluded: chain B residue 2167 THR Chi-restraints excluded: chain B residue 2175 PHE Chi-restraints excluded: chain B residue 2242 LEU Chi-restraints excluded: chain B residue 2295 PHE Chi-restraints excluded: chain B residue 2539 CYS Chi-restraints excluded: chain B residue 2563 VAL Chi-restraints excluded: chain B residue 2564 ASN Chi-restraints excluded: chain B residue 2582 LEU Chi-restraints excluded: chain B residue 2649 GLN Chi-restraints excluded: chain B residue 2677 LEU Chi-restraints excluded: chain B residue 2687 VAL Chi-restraints excluded: chain B residue 2693 PHE Chi-restraints excluded: chain B residue 2722 SER Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 369 THR Chi-restraints excluded: chain C residue 432 ILE Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 532 THR Chi-restraints excluded: chain C residue 653 LEU Chi-restraints excluded: chain C residue 685 THR Chi-restraints excluded: chain C residue 705 LEU Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 747 LEU Chi-restraints excluded: chain C residue 750 ASN Chi-restraints excluded: chain C residue 773 LEU Chi-restraints excluded: chain C residue 836 LEU Chi-restraints excluded: chain C residue 872 GLU Chi-restraints excluded: chain C residue 881 LEU Chi-restraints excluded: chain C residue 916 CYS Chi-restraints excluded: chain C residue 923 LEU Chi-restraints excluded: chain C residue 1209 THR Chi-restraints excluded: chain C residue 1214 VAL Chi-restraints excluded: chain C residue 1234 CYS Chi-restraints excluded: chain C residue 1279 LEU Chi-restraints excluded: chain C residue 1337 ASN Chi-restraints excluded: chain C residue 1339 LEU Chi-restraints excluded: chain C residue 1373 GLN Chi-restraints excluded: chain C residue 1714 MET Chi-restraints excluded: chain C residue 1838 THR Chi-restraints excluded: chain C residue 1929 ASN Chi-restraints excluded: chain C residue 1932 HIS Chi-restraints excluded: chain C residue 1936 LEU Chi-restraints excluded: chain C residue 1941 VAL Chi-restraints excluded: chain C residue 1943 SER Chi-restraints excluded: chain C residue 1959 LYS Chi-restraints excluded: chain C residue 1962 ASN Chi-restraints excluded: chain C residue 2098 LEU Chi-restraints excluded: chain C residue 2203 ASP Chi-restraints excluded: chain C residue 2291 VAL Chi-restraints excluded: chain C residue 2548 ILE Chi-restraints excluded: chain C residue 2564 ASN Chi-restraints excluded: chain C residue 2598 MET Chi-restraints excluded: chain C residue 2661 VAL Chi-restraints excluded: chain C residue 2686 ASN Chi-restraints excluded: chain C residue 2689 MET Chi-restraints excluded: chain C residue 2788 LEU Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 8 VAL Chi-restraints excluded: chain D residue 49 LYS Chi-restraints excluded: chain D residue 75 GLN Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 395 TRP Chi-restraints excluded: chain D residue 401 TYR Chi-restraints excluded: chain D residue 467 GLU Chi-restraints excluded: chain D residue 512 LYS Chi-restraints excluded: chain D residue 534 VAL Chi-restraints excluded: chain D residue 543 HIS Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 563 GLU Chi-restraints excluded: chain D residue 568 MET Chi-restraints excluded: chain D residue 650 GLN Chi-restraints excluded: chain D residue 651 TRP Chi-restraints excluded: chain D residue 705 LEU Chi-restraints excluded: chain D residue 773 LEU Chi-restraints excluded: chain D residue 799 VAL Chi-restraints excluded: chain D residue 813 ARG Chi-restraints excluded: chain D residue 834 ASP Chi-restraints excluded: chain D residue 877 MET Chi-restraints excluded: chain D residue 911 PHE Chi-restraints excluded: chain D residue 912 ILE Chi-restraints excluded: chain D residue 917 ASP Chi-restraints excluded: chain D residue 930 CYS Chi-restraints excluded: chain D residue 1088 ILE Chi-restraints excluded: chain D residue 1098 LEU Chi-restraints excluded: chain D residue 1135 THR Chi-restraints excluded: chain D residue 1153 VAL Chi-restraints excluded: chain D residue 1161 SER Chi-restraints excluded: chain D residue 1187 GLU Chi-restraints excluded: chain D residue 1189 ILE Chi-restraints excluded: chain D residue 1211 CYS Chi-restraints excluded: chain D residue 1231 TYR Chi-restraints excluded: chain D residue 1242 THR Chi-restraints excluded: chain D residue 1244 ILE Chi-restraints excluded: chain D residue 1267 LEU Chi-restraints excluded: chain D residue 1274 HIS Chi-restraints excluded: chain D residue 1330 GLU Chi-restraints excluded: chain D residue 1392 THR Chi-restraints excluded: chain D residue 1396 LEU Chi-restraints excluded: chain D residue 1412 LYS Chi-restraints excluded: chain D residue 1478 VAL Chi-restraints excluded: chain D residue 1488 MET Chi-restraints excluded: chain D residue 1714 MET Chi-restraints excluded: chain D residue 1817 VAL Chi-restraints excluded: chain D residue 1836 ILE Chi-restraints excluded: chain D residue 1869 ASN Chi-restraints excluded: chain D residue 1911 MET Chi-restraints excluded: chain D residue 1943 SER Chi-restraints excluded: chain D residue 2028 SER Chi-restraints excluded: chain D residue 2029 MET Chi-restraints excluded: chain D residue 2030 THR Chi-restraints excluded: chain D residue 2086 MET Chi-restraints excluded: chain D residue 2089 THR Chi-restraints excluded: chain D residue 2090 VAL Chi-restraints excluded: chain D residue 2203 ASP Chi-restraints excluded: chain D residue 2229 MET Chi-restraints excluded: chain D residue 2240 LEU Chi-restraints excluded: chain D residue 2249 ASP Chi-restraints excluded: chain D residue 2307 GLU Chi-restraints excluded: chain D residue 2551 ASN Chi-restraints excluded: chain D residue 2558 LEU Chi-restraints excluded: chain D residue 2579 LEU Chi-restraints excluded: chain D residue 2684 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 708 random chunks: chunk 569 optimal weight: 0.6980 chunk 388 optimal weight: 0.7980 chunk 9 optimal weight: 1.9990 chunk 509 optimal weight: 0.9990 chunk 282 optimal weight: 8.9990 chunk 583 optimal weight: 9.9990 chunk 473 optimal weight: 4.9990 chunk 0 optimal weight: 9.9990 chunk 349 optimal weight: 6.9990 chunk 614 optimal weight: 0.0980 chunk 172 optimal weight: 0.0070 overall best weight: 0.5200 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 914 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1826 ASN ** A2680 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2686 ASN B 361 GLN ** B 411 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 780 GLN B 782 ASN B 849 HIS B 878 GLN ** B 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1274 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1870 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2172 GLN ** C 392 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 477 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 543 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 849 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1822 GLN ** D1290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D2551 ASN ** D2566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2680 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6472 moved from start: 0.1725 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 56844 Z= 0.175 Angle : 0.603 10.947 77040 Z= 0.299 Chirality : 0.041 0.241 8700 Planarity : 0.004 0.073 9992 Dihedral : 6.904 85.794 7856 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 16.40 Ramachandran Plot: Outliers : 0.13 % Allowed : 5.89 % Favored : 93.98 % Rotamer: Outliers : 4.77 % Allowed : 18.00 % Favored : 77.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.24 (0.10), residues: 7012 helix: 0.87 (0.10), residues: 2828 sheet: -0.36 (0.21), residues: 609 loop : -0.95 (0.11), residues: 3575 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.001 TRP C 651 HIS 0.012 0.001 HIS A 879 PHE 0.049 0.001 PHE D1951 TYR 0.033 0.001 TYR A 542 ARG 0.008 0.000 ARG C 889 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1475 residues out of total 6244 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 298 poor density : 1177 time to evaluate : 5.018 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: A 20 ASP cc_start: 0.6992 (m-30) cc_final: 0.6615 (m-30) REVERT: A 423 LYS cc_start: 0.7998 (mptt) cc_final: 0.7633 (mmmt) REVERT: A 476 LEU cc_start: 0.6672 (OUTLIER) cc_final: 0.6241 (mt) REVERT: A 489 ASN cc_start: 0.8076 (t0) cc_final: 0.7785 (t0) REVERT: A 568 MET cc_start: 0.7148 (tpt) cc_final: 0.6642 (tpt) REVERT: A 650 GLN cc_start: 0.4568 (OUTLIER) cc_final: 0.4080 (tm130) REVERT: A 669 LYS cc_start: 0.7257 (tptt) cc_final: 0.6994 (tptt) REVERT: A 736 LYS cc_start: 0.6880 (tptp) cc_final: 0.6644 (tptp) REVERT: A 754 LYS cc_start: 0.7587 (mptt) cc_final: 0.6557 (mtmt) REVERT: A 772 ASP cc_start: 0.8121 (t0) cc_final: 0.7862 (t0) REVERT: A 795 ASN cc_start: 0.7631 (t0) cc_final: 0.7395 (t0) REVERT: A 812 LEU cc_start: 0.7384 (mt) cc_final: 0.7113 (mm) REVERT: A 930 CYS cc_start: 0.6730 (t) cc_final: 0.6453 (t) REVERT: A 1089 LEU cc_start: 0.7976 (OUTLIER) cc_final: 0.7700 (mm) REVERT: A 1090 LYS cc_start: 0.8193 (tptp) cc_final: 0.7856 (tptp) REVERT: A 1114 MET cc_start: 0.7288 (ptp) cc_final: 0.7025 (ptp) REVERT: A 1118 MET cc_start: 0.6760 (mtp) cc_final: 0.6101 (mtp) REVERT: A 1124 ARG cc_start: 0.6973 (mmt-90) cc_final: 0.6366 (mmt-90) REVERT: A 1233 ASP cc_start: 0.7241 (OUTLIER) cc_final: 0.6416 (p0) REVERT: A 1236 GLU cc_start: 0.7422 (pp20) cc_final: 0.6937 (pp20) REVERT: A 1297 ARG cc_start: 0.6433 (mmt90) cc_final: 0.6172 (mmt90) REVERT: A 1319 LEU cc_start: 0.8402 (mm) cc_final: 0.8078 (pp) REVERT: A 1320 GLU cc_start: 0.8015 (tt0) cc_final: 0.7787 (tt0) REVERT: A 1359 ARG cc_start: 0.7688 (ptp90) cc_final: 0.7451 (ptp90) REVERT: A 1398 LEU cc_start: 0.6915 (tp) cc_final: 0.6687 (tp) REVERT: A 1474 GLU cc_start: 0.7305 (mm-30) cc_final: 0.6818 (mm-30) REVERT: A 1476 CYS cc_start: 0.7713 (m) cc_final: 0.7391 (m) REVERT: A 1507 MET cc_start: 0.6411 (mmm) cc_final: 0.6169 (mmm) REVERT: A 1712 ARG cc_start: 0.7594 (tpt-90) cc_final: 0.7184 (tpt-90) REVERT: A 1804 LYS cc_start: 0.7874 (tptp) cc_final: 0.7218 (tptp) REVERT: A 1818 LYS cc_start: 0.6823 (ptpp) cc_final: 0.6549 (ptpp) REVERT: A 1822 GLN cc_start: 0.7606 (tp-100) cc_final: 0.7085 (tp-100) REVERT: A 1823 ASP cc_start: 0.6593 (m-30) cc_final: 0.6116 (m-30) REVERT: A 1826 ASN cc_start: 0.7839 (m-40) cc_final: 0.7498 (m110) REVERT: A 1830 TYR cc_start: 0.7927 (t80) cc_final: 0.7664 (t80) REVERT: A 1950 VAL cc_start: 0.7998 (m) cc_final: 0.7703 (p) REVERT: A 2048 ILE cc_start: 0.7438 (OUTLIER) cc_final: 0.6857 (mt) REVERT: A 2094 CYS cc_start: 0.7995 (m) cc_final: 0.7518 (m) REVERT: A 2096 GLU cc_start: 0.7313 (tp30) cc_final: 0.6969 (tp30) REVERT: A 2178 MET cc_start: 0.6122 (pmm) cc_final: 0.5510 (pmm) REVERT: A 2183 ASP cc_start: 0.7828 (m-30) cc_final: 0.7547 (m-30) REVERT: A 2186 LEU cc_start: 0.8594 (mt) cc_final: 0.8350 (mt) REVERT: A 2236 GLN cc_start: 0.7189 (tm-30) cc_final: 0.6984 (tm-30) REVERT: A 2256 MET cc_start: 0.7641 (mmt) cc_final: 0.7330 (mmp) REVERT: A 2272 MET cc_start: 0.5755 (tpt) cc_final: 0.5522 (tpt) REVERT: A 2507 GLN cc_start: 0.6995 (mt0) cc_final: 0.6368 (tt0) REVERT: A 2513 PHE cc_start: 0.7018 (m-80) cc_final: 0.6445 (m-80) REVERT: A 2530 ARG cc_start: 0.7951 (ttm-80) cc_final: 0.7652 (tpp80) REVERT: A 2541 LEU cc_start: 0.8419 (OUTLIER) cc_final: 0.8118 (tt) REVERT: A 2575 MET cc_start: 0.7963 (tpp) cc_final: 0.7736 (tpp) REVERT: A 2579 LEU cc_start: 0.7295 (mm) cc_final: 0.6858 (mm) REVERT: A 2643 MET cc_start: 0.8109 (mpp) cc_final: 0.6933 (mpp) REVERT: A 2721 MET cc_start: 0.7932 (OUTLIER) cc_final: 0.6866 (ptp) REVERT: A 2733 TRP cc_start: 0.7009 (m100) cc_final: 0.6344 (m100) REVERT: A 2749 MET cc_start: 0.7576 (tpp) cc_final: 0.7300 (tpp) REVERT: A 2771 ARG cc_start: 0.8076 (ttm170) cc_final: 0.7781 (ttm170) REVERT: A 2784 LYS cc_start: 0.8489 (pttm) cc_final: 0.8253 (pttm) REVERT: B 361 GLN cc_start: 0.7991 (OUTLIER) cc_final: 0.7555 (tm-30) REVERT: B 377 LEU cc_start: 0.3664 (OUTLIER) cc_final: 0.2873 (mt) REVERT: B 390 LEU cc_start: 0.7755 (OUTLIER) cc_final: 0.7210 (tt) REVERT: B 394 LYS cc_start: 0.7581 (mtmm) cc_final: 0.7251 (mtmm) REVERT: B 442 LYS cc_start: 0.7046 (mttt) cc_final: 0.6702 (mttp) REVERT: B 476 LEU cc_start: 0.7963 (OUTLIER) cc_final: 0.7735 (mp) REVERT: B 501 GLN cc_start: 0.8620 (OUTLIER) cc_final: 0.7771 (pm20) REVERT: B 507 GLU cc_start: 0.7603 (OUTLIER) cc_final: 0.7007 (mm-30) REVERT: B 542 TYR cc_start: 0.6049 (OUTLIER) cc_final: 0.5673 (t80) REVERT: B 563 GLU cc_start: 0.6950 (OUTLIER) cc_final: 0.6007 (mp0) REVERT: B 709 ARG cc_start: 0.8128 (mmm-85) cc_final: 0.7912 (mmm-85) REVERT: B 742 GLU cc_start: 0.7748 (tp30) cc_final: 0.7455 (tp30) REVERT: B 754 LYS cc_start: 0.8055 (mtmm) cc_final: 0.7731 (mtmm) REVERT: B 814 ASP cc_start: 0.6966 (p0) cc_final: 0.6666 (p0) REVERT: B 927 VAL cc_start: 0.7772 (t) cc_final: 0.7554 (p) REVERT: B 1082 LYS cc_start: 0.7566 (mmmt) cc_final: 0.7299 (mmmt) REVERT: B 1087 PHE cc_start: 0.7251 (m-10) cc_final: 0.6993 (m-80) REVERT: B 1114 MET cc_start: 0.6877 (ptp) cc_final: 0.6640 (ptp) REVERT: B 1134 GLU cc_start: 0.7526 (pp20) cc_final: 0.7137 (pp20) REVERT: B 1137 GLN cc_start: 0.8499 (mm-40) cc_final: 0.8105 (mm-40) REVERT: B 1189 ILE cc_start: 0.7929 (OUTLIER) cc_final: 0.7461 (mm) REVERT: B 1222 LYS cc_start: 0.7299 (mmtm) cc_final: 0.6675 (mmtm) REVERT: B 1253 ASP cc_start: 0.7333 (t0) cc_final: 0.7065 (t0) REVERT: B 1329 LEU cc_start: 0.7833 (OUTLIER) cc_final: 0.7629 (tt) REVERT: B 1335 ASP cc_start: 0.8022 (t70) cc_final: 0.7175 (t70) REVERT: B 1337 ASN cc_start: 0.8197 (m-40) cc_final: 0.7777 (m-40) REVERT: B 1339 LEU cc_start: 0.8343 (OUTLIER) cc_final: 0.8048 (mm) REVERT: B 1438 ILE cc_start: 0.6613 (OUTLIER) cc_final: 0.6059 (mm) REVERT: B 1442 GLU cc_start: 0.7567 (tt0) cc_final: 0.7251 (tt0) REVERT: B 1690 MET cc_start: 0.1487 (mpt) cc_final: 0.0865 (mpt) REVERT: B 1716 TRP cc_start: 0.8201 (p-90) cc_final: 0.7900 (p-90) REVERT: B 1804 LYS cc_start: 0.8350 (mtpp) cc_final: 0.8008 (mtpp) REVERT: B 1822 GLN cc_start: 0.7597 (tp-100) cc_final: 0.7119 (tp-100) REVERT: B 1828 GLN cc_start: 0.7963 (tp40) cc_final: 0.7358 (tp40) REVERT: B 1838 THR cc_start: 0.7775 (OUTLIER) cc_final: 0.7546 (p) REVERT: B 1850 GLU cc_start: 0.7230 (tp30) cc_final: 0.6951 (tp30) REVERT: B 1920 TYR cc_start: 0.7679 (t80) cc_final: 0.7477 (t80) REVERT: B 1924 LEU cc_start: 0.8307 (OUTLIER) cc_final: 0.7941 (mm) REVERT: B 1925 MET cc_start: 0.8014 (mtm) cc_final: 0.7765 (mtp) REVERT: B 2027 ASP cc_start: 0.7933 (p0) cc_final: 0.7672 (p0) REVERT: B 2029 MET cc_start: 0.7515 (mtp) cc_final: 0.7078 (mtp) REVERT: B 2041 GLU cc_start: 0.7752 (tm-30) cc_final: 0.7286 (tm-30) REVERT: B 2042 VAL cc_start: 0.7413 (OUTLIER) cc_final: 0.7171 (m) REVERT: B 2044 LEU cc_start: 0.8056 (OUTLIER) cc_final: 0.7766 (tt) REVERT: B 2052 ASP cc_start: 0.7313 (t70) cc_final: 0.7034 (t70) REVERT: B 2063 LYS cc_start: 0.8077 (tttt) cc_final: 0.7766 (tttt) REVERT: B 2066 LEU cc_start: 0.8638 (OUTLIER) cc_final: 0.8375 (tp) REVERT: B 2102 MET cc_start: 0.6435 (mpp) cc_final: 0.6128 (mpp) REVERT: B 2169 PHE cc_start: 0.8242 (t80) cc_final: 0.7750 (t80) REVERT: B 2201 MET cc_start: 0.7267 (ttm) cc_final: 0.6752 (ttm) REVERT: B 2214 GLU cc_start: 0.7404 (tp30) cc_final: 0.7163 (tp30) REVERT: B 2229 MET cc_start: 0.7551 (mmp) cc_final: 0.7231 (mmt) REVERT: B 2529 PHE cc_start: 0.8209 (m-80) cc_final: 0.7966 (m-80) REVERT: B 2630 ASN cc_start: 0.8890 (m-40) cc_final: 0.8527 (p0) REVERT: B 2654 MET cc_start: 0.6939 (mtp) cc_final: 0.6527 (mtp) REVERT: B 2668 GLU cc_start: 0.7906 (mt-10) cc_final: 0.7469 (mt-10) REVERT: B 2669 ASP cc_start: 0.8278 (t70) cc_final: 0.7751 (t0) REVERT: B 2749 MET cc_start: 0.6063 (mmm) cc_final: 0.5826 (mmm) REVERT: C 72 PHE cc_start: 0.7761 (p90) cc_final: 0.7293 (p90) REVERT: C 385 SER cc_start: 0.8446 (p) cc_final: 0.7636 (p) REVERT: C 389 GLU cc_start: 0.5925 (mp0) cc_final: 0.5582 (mp0) REVERT: C 411 HIS cc_start: 0.7043 (t70) cc_final: 0.6709 (t70) REVERT: C 416 PHE cc_start: 0.8387 (t80) cc_final: 0.8024 (t80) REVERT: C 439 GLU cc_start: 0.7923 (tm-30) cc_final: 0.7529 (tm-30) REVERT: C 442 LYS cc_start: 0.7429 (mttt) cc_final: 0.7110 (mmmt) REVERT: C 492 TYR cc_start: 0.6715 (m-80) cc_final: 0.6319 (m-10) REVERT: C 493 TRP cc_start: 0.6671 (p-90) cc_final: 0.6459 (p-90) REVERT: C 532 THR cc_start: 0.4121 (OUTLIER) cc_final: 0.2218 (t) REVERT: C 562 MET cc_start: 0.7413 (mmt) cc_final: 0.6978 (mmt) REVERT: C 568 MET cc_start: 0.6179 (mtm) cc_final: 0.5956 (mtt) REVERT: C 653 LEU cc_start: 0.5324 (OUTLIER) cc_final: 0.4484 (pt) REVERT: C 660 GLU cc_start: 0.7604 (pp20) cc_final: 0.7290 (tt0) REVERT: C 834 ASP cc_start: 0.7138 (p0) cc_final: 0.6920 (p0) REVERT: C 916 CYS cc_start: 0.7800 (OUTLIER) cc_final: 0.6583 (t) REVERT: C 923 LEU cc_start: 0.5069 (OUTLIER) cc_final: 0.4819 (mm) REVERT: C 1124 ARG cc_start: 0.6665 (mmt180) cc_final: 0.4711 (mmt180) REVERT: C 1279 LEU cc_start: 0.4262 (OUTLIER) cc_final: 0.3670 (mt) REVERT: C 1522 ARG cc_start: 0.7486 (ttp80) cc_final: 0.7107 (ttp80) REVERT: C 1690 MET cc_start: 0.1842 (tpp) cc_final: 0.0993 (tpp) REVERT: C 1807 HIS cc_start: 0.7042 (t-90) cc_final: 0.6618 (t-90) REVERT: C 1823 ASP cc_start: 0.7005 (m-30) cc_final: 0.6560 (m-30) REVERT: C 1826 ASN cc_start: 0.7399 (m110) cc_final: 0.7181 (m110) REVERT: C 1828 GLN cc_start: 0.8096 (mt0) cc_final: 0.7764 (tt0) REVERT: C 1920 TYR cc_start: 0.7215 (t80) cc_final: 0.6931 (t80) REVERT: C 1932 HIS cc_start: 0.7089 (OUTLIER) cc_final: 0.6793 (m-70) REVERT: C 2029 MET cc_start: 0.6443 (mtm) cc_final: 0.5935 (mtm) REVERT: C 2052 ASP cc_start: 0.7700 (t0) cc_final: 0.7376 (t70) REVERT: C 2067 PHE cc_start: 0.7907 (m-80) cc_final: 0.7679 (m-80) REVERT: C 2069 ARG cc_start: 0.7152 (mtp-110) cc_final: 0.6867 (mtp-110) REVERT: C 2230 GLU cc_start: 0.7510 (pt0) cc_final: 0.7087 (pp20) REVERT: C 2256 MET cc_start: 0.4848 (mmp) cc_final: 0.4434 (mmp) REVERT: C 2291 VAL cc_start: 0.5427 (OUTLIER) cc_final: 0.4877 (t) REVERT: C 2515 THR cc_start: 0.7969 (t) cc_final: 0.7359 (p) REVERT: C 2536 LEU cc_start: 0.8250 (mm) cc_final: 0.8000 (mm) REVERT: C 2564 ASN cc_start: 0.5026 (OUTLIER) cc_final: 0.3701 (p0) REVERT: C 2572 ASP cc_start: 0.7483 (OUTLIER) cc_final: 0.7145 (p0) REVERT: C 2575 MET cc_start: 0.7665 (tpt) cc_final: 0.7451 (tpt) REVERT: C 2598 MET cc_start: -0.0678 (OUTLIER) cc_final: -0.1325 (ptt) REVERT: C 2654 MET cc_start: 0.5945 (mtp) cc_final: 0.5652 (mtp) REVERT: C 2675 PHE cc_start: 0.7680 (t80) cc_final: 0.7366 (t80) REVERT: C 2723 MET cc_start: 0.5596 (mmm) cc_final: 0.5307 (mmm) REVERT: C 2744 GLU cc_start: 0.7292 (mt-10) cc_final: 0.6994 (mt-10) REVERT: D 15 GLU cc_start: 0.7721 (mp0) cc_final: 0.7505 (mp0) REVERT: D 20 ASP cc_start: 0.7666 (m-30) cc_final: 0.7361 (m-30) REVERT: D 27 GLU cc_start: 0.7636 (tm-30) cc_final: 0.6626 (tm-30) REVERT: D 31 LYS cc_start: 0.8166 (mttt) cc_final: 0.7691 (mttt) REVERT: D 70 ILE cc_start: 0.7660 (tp) cc_final: 0.7400 (mm) REVERT: D 390 LEU cc_start: 0.8456 (OUTLIER) cc_final: 0.8080 (tt) REVERT: D 395 TRP cc_start: 0.5933 (OUTLIER) cc_final: 0.4353 (m100) REVERT: D 422 GLU cc_start: 0.7118 (pm20) cc_final: 0.6800 (pm20) REVERT: D 433 ARG cc_start: 0.6159 (mtp180) cc_final: 0.5809 (mtp180) REVERT: D 475 SER cc_start: 0.8010 (p) cc_final: 0.7696 (m) REVERT: D 482 TYR cc_start: 0.6848 (p90) cc_final: 0.6270 (p90) REVERT: D 505 MET cc_start: 0.8173 (ptm) cc_final: 0.7849 (ptt) REVERT: D 543 HIS cc_start: 0.4417 (OUTLIER) cc_final: 0.1074 (t-90) REVERT: D 650 GLN cc_start: 0.6605 (OUTLIER) cc_final: 0.5350 (mm110) REVERT: D 747 LEU cc_start: 0.8101 (mm) cc_final: 0.7833 (mm) REVERT: D 773 LEU cc_start: 0.3405 (OUTLIER) cc_final: 0.2469 (mt) REVERT: D 813 ARG cc_start: 0.4944 (OUTLIER) cc_final: 0.4511 (ttp-110) REVERT: D 834 ASP cc_start: 0.5738 (OUTLIER) cc_final: 0.5338 (t0) REVERT: D 872 GLU cc_start: 0.4552 (OUTLIER) cc_final: 0.4143 (mp0) REVERT: D 893 MET cc_start: 0.7634 (OUTLIER) cc_final: 0.7387 (ptp) REVERT: D 911 PHE cc_start: 0.7570 (OUTLIER) cc_final: 0.6547 (t80) REVERT: D 917 ASP cc_start: 0.7089 (OUTLIER) cc_final: 0.5948 (p0) REVERT: D 1077 GLU cc_start: 0.6739 (mt-10) cc_final: 0.6527 (mt-10) REVERT: D 1088 ILE cc_start: 0.7177 (OUTLIER) cc_final: 0.6856 (mm) REVERT: D 1124 ARG cc_start: 0.7015 (ttm170) cc_final: 0.6777 (ttm170) REVERT: D 1187 GLU cc_start: 0.7258 (OUTLIER) cc_final: 0.5402 (pm20) REVERT: D 1222 LYS cc_start: 0.7750 (tmtt) cc_final: 0.7443 (tmtt) REVERT: D 1235 TRP cc_start: 0.7984 (p-90) cc_final: 0.7500 (p-90) REVERT: D 1241 LYS cc_start: 0.7861 (mtmm) cc_final: 0.7583 (mtmm) REVERT: D 1244 ILE cc_start: 0.6568 (OUTLIER) cc_final: 0.5925 (mm) REVERT: D 1293 TYR cc_start: 0.7892 (t80) cc_final: 0.7489 (t80) REVERT: D 1314 MET cc_start: 0.4776 (ttt) cc_final: 0.4387 (ttt) REVERT: D 1320 GLU cc_start: 0.7378 (pm20) cc_final: 0.6961 (pm20) REVERT: D 1330 GLU cc_start: 0.7011 (OUTLIER) cc_final: 0.5538 (pt0) REVERT: D 1344 MET cc_start: 0.7310 (mtp) cc_final: 0.7003 (mtm) REVERT: D 1371 LEU cc_start: 0.8277 (mt) cc_final: 0.8054 (tp) REVERT: D 1381 ASP cc_start: 0.6437 (m-30) cc_final: 0.5866 (m-30) REVERT: D 1382 CYS cc_start: 0.7612 (t) cc_final: 0.6613 (m) REVERT: D 1407 LYS cc_start: 0.8053 (mtpp) cc_final: 0.7853 (mtmm) REVERT: D 1480 GLU cc_start: 0.6847 (tm-30) cc_final: 0.6568 (tm-30) REVERT: D 1511 GLU cc_start: 0.7071 (tm-30) cc_final: 0.6753 (tm-30) REVERT: D 1690 MET cc_start: -0.0139 (mpp) cc_final: -0.0463 (mpp) REVERT: D 1846 MET cc_start: 0.7203 (tpp) cc_final: 0.6739 (mmt) REVERT: D 1854 ARG cc_start: 0.7601 (tpp80) cc_final: 0.7271 (ttm170) REVERT: D 2028 SER cc_start: 0.5796 (OUTLIER) cc_final: 0.4842 (p) REVERT: D 2180 ILE cc_start: 0.7420 (mt) cc_final: 0.6833 (mt) REVERT: D 2184 MET cc_start: 0.7957 (tmm) cc_final: 0.7588 (tmm) REVERT: D 2193 LEU cc_start: 0.7504 (mt) cc_final: 0.7166 (mt) REVERT: D 2239 ASP cc_start: 0.8032 (m-30) cc_final: 0.7804 (m-30) REVERT: D 2240 LEU cc_start: 0.8662 (OUTLIER) cc_final: 0.8447 (tm) REVERT: D 2525 ARG cc_start: 0.8881 (tpp80) cc_final: 0.8546 (mmt90) REVERT: D 2551 ASN cc_start: 0.4915 (OUTLIER) cc_final: 0.4576 (m110) REVERT: D 2552 ARG cc_start: 0.6732 (ttt-90) cc_final: 0.5964 (ttt-90) REVERT: D 2558 LEU cc_start: 0.8630 (OUTLIER) cc_final: 0.8347 (tt) REVERT: D 2579 LEU cc_start: 0.7686 (OUTLIER) cc_final: 0.7469 (mm) REVERT: D 2654 MET cc_start: 0.8009 (mtp) cc_final: 0.7447 (mtp) REVERT: D 2723 MET cc_start: 0.7134 (tpp) cc_final: 0.6658 (tpp) outliers start: 298 outliers final: 175 residues processed: 1379 average time/residue: 0.5945 time to fit residues: 1364.1168 Evaluate side-chains 1376 residues out of total 6244 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 229 poor density : 1147 time to evaluate : 4.666 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 PHE Chi-restraints excluded: chain A residue 8 VAL Chi-restraints excluded: chain A residue 9 HIS Chi-restraints excluded: chain A residue 29 LEU Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 73 SER Chi-restraints excluded: chain A residue 74 VAL Chi-restraints excluded: chain A residue 377 LEU Chi-restraints excluded: chain A residue 411 HIS Chi-restraints excluded: chain A residue 436 VAL Chi-restraints excluded: chain A residue 461 THR Chi-restraints excluded: chain A residue 472 ARG Chi-restraints excluded: chain A residue 476 LEU Chi-restraints excluded: chain A residue 541 LEU Chi-restraints excluded: chain A residue 650 GLN Chi-restraints excluded: chain A residue 783 ASN Chi-restraints excluded: chain A residue 789 ILE Chi-restraints excluded: chain A residue 803 THR Chi-restraints excluded: chain A residue 836 LEU Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 872 GLU Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 908 LEU Chi-restraints excluded: chain A residue 1089 LEU Chi-restraints excluded: chain A residue 1153 VAL Chi-restraints excluded: chain A residue 1231 TYR Chi-restraints excluded: chain A residue 1233 ASP Chi-restraints excluded: chain A residue 1238 CYS Chi-restraints excluded: chain A residue 1262 THR Chi-restraints excluded: chain A residue 1267 LEU Chi-restraints excluded: chain A residue 1396 LEU Chi-restraints excluded: chain A residue 1441 VAL Chi-restraints excluded: chain A residue 1490 ILE Chi-restraints excluded: chain A residue 1519 LEU Chi-restraints excluded: chain A residue 1715 GLN Chi-restraints excluded: chain A residue 1798 LEU Chi-restraints excluded: chain A residue 1820 THR Chi-restraints excluded: chain A residue 1846 MET Chi-restraints excluded: chain A residue 1932 HIS Chi-restraints excluded: chain A residue 1939 LEU Chi-restraints excluded: chain A residue 2041 GLU Chi-restraints excluded: chain A residue 2042 VAL Chi-restraints excluded: chain A residue 2048 ILE Chi-restraints excluded: chain A residue 2093 ASN Chi-restraints excluded: chain A residue 2095 LEU Chi-restraints excluded: chain A residue 2166 LEU Chi-restraints excluded: chain A residue 2269 THR Chi-restraints excluded: chain A residue 2541 LEU Chi-restraints excluded: chain A residue 2623 ASN Chi-restraints excluded: chain A residue 2661 VAL Chi-restraints excluded: chain A residue 2664 LYS Chi-restraints excluded: chain A residue 2721 MET Chi-restraints excluded: chain A residue 2746 PHE Chi-restraints excluded: chain A residue 2752 ILE Chi-restraints excluded: chain A residue 2766 ASN Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 9 HIS Chi-restraints excluded: chain B residue 11 LEU Chi-restraints excluded: chain B residue 75 GLN Chi-restraints excluded: chain B residue 361 GLN Chi-restraints excluded: chain B residue 377 LEU Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 473 ILE Chi-restraints excluded: chain B residue 476 LEU Chi-restraints excluded: chain B residue 501 GLN Chi-restraints excluded: chain B residue 503 LYS Chi-restraints excluded: chain B residue 507 GLU Chi-restraints excluded: chain B residue 525 MET Chi-restraints excluded: chain B residue 532 THR Chi-restraints excluded: chain B residue 542 TYR Chi-restraints excluded: chain B residue 560 VAL Chi-restraints excluded: chain B residue 561 LEU Chi-restraints excluded: chain B residue 563 GLU Chi-restraints excluded: chain B residue 844 LEU Chi-restraints excluded: chain B residue 880 ILE Chi-restraints excluded: chain B residue 881 LEU Chi-restraints excluded: chain B residue 892 LEU Chi-restraints excluded: chain B residue 912 ILE Chi-restraints excluded: chain B residue 914 HIS Chi-restraints excluded: chain B residue 1089 LEU Chi-restraints excluded: chain B residue 1153 VAL Chi-restraints excluded: chain B residue 1164 ASN Chi-restraints excluded: chain B residue 1174 CYS Chi-restraints excluded: chain B residue 1189 ILE Chi-restraints excluded: chain B residue 1229 THR Chi-restraints excluded: chain B residue 1231 TYR Chi-restraints excluded: chain B residue 1255 LEU Chi-restraints excluded: chain B residue 1262 THR Chi-restraints excluded: chain B residue 1287 THR Chi-restraints excluded: chain B residue 1323 ARG Chi-restraints excluded: chain B residue 1329 LEU Chi-restraints excluded: chain B residue 1339 LEU Chi-restraints excluded: chain B residue 1363 LEU Chi-restraints excluded: chain B residue 1402 LEU Chi-restraints excluded: chain B residue 1432 VAL Chi-restraints excluded: chain B residue 1438 ILE Chi-restraints excluded: chain B residue 1480 GLU Chi-restraints excluded: chain B residue 1504 ILE Chi-restraints excluded: chain B residue 1801 LEU Chi-restraints excluded: chain B residue 1838 THR Chi-restraints excluded: chain B residue 1924 LEU Chi-restraints excluded: chain B residue 1947 VAL Chi-restraints excluded: chain B residue 2030 THR Chi-restraints excluded: chain B residue 2042 VAL Chi-restraints excluded: chain B residue 2044 LEU Chi-restraints excluded: chain B residue 2057 LEU Chi-restraints excluded: chain B residue 2066 LEU Chi-restraints excluded: chain B residue 2090 VAL Chi-restraints excluded: chain B residue 2101 LYS Chi-restraints excluded: chain B residue 2166 LEU Chi-restraints excluded: chain B residue 2172 GLN Chi-restraints excluded: chain B residue 2175 PHE Chi-restraints excluded: chain B residue 2224 LYS Chi-restraints excluded: chain B residue 2539 CYS Chi-restraints excluded: chain B residue 2563 VAL Chi-restraints excluded: chain B residue 2564 ASN Chi-restraints excluded: chain B residue 2582 LEU Chi-restraints excluded: chain B residue 2649 GLN Chi-restraints excluded: chain B residue 2677 LEU Chi-restraints excluded: chain B residue 2687 VAL Chi-restraints excluded: chain B residue 2693 PHE Chi-restraints excluded: chain B residue 2722 SER Chi-restraints excluded: chain C residue 9 HIS Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 410 HIS Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 532 THR Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 653 LEU Chi-restraints excluded: chain C residue 685 THR Chi-restraints excluded: chain C residue 705 LEU Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 747 LEU Chi-restraints excluded: chain C residue 750 ASN Chi-restraints excluded: chain C residue 773 LEU Chi-restraints excluded: chain C residue 799 VAL Chi-restraints excluded: chain C residue 836 LEU Chi-restraints excluded: chain C residue 841 ILE Chi-restraints excluded: chain C residue 851 LEU Chi-restraints excluded: chain C residue 881 LEU Chi-restraints excluded: chain C residue 916 CYS Chi-restraints excluded: chain C residue 923 LEU Chi-restraints excluded: chain C residue 1209 THR Chi-restraints excluded: chain C residue 1214 VAL Chi-restraints excluded: chain C residue 1234 CYS Chi-restraints excluded: chain C residue 1279 LEU Chi-restraints excluded: chain C residue 1327 LEU Chi-restraints excluded: chain C residue 1339 LEU Chi-restraints excluded: chain C residue 1373 GLN Chi-restraints excluded: chain C residue 1438 ILE Chi-restraints excluded: chain C residue 1698 THR Chi-restraints excluded: chain C residue 1714 MET Chi-restraints excluded: chain C residue 1819 LEU Chi-restraints excluded: chain C residue 1838 THR Chi-restraints excluded: chain C residue 1932 HIS Chi-restraints excluded: chain C residue 1936 LEU Chi-restraints excluded: chain C residue 1941 VAL Chi-restraints excluded: chain C residue 1959 LYS Chi-restraints excluded: chain C residue 2097 VAL Chi-restraints excluded: chain C residue 2098 LEU Chi-restraints excluded: chain C residue 2203 ASP Chi-restraints excluded: chain C residue 2291 VAL Chi-restraints excluded: chain C residue 2543 ASN Chi-restraints excluded: chain C residue 2548 ILE Chi-restraints excluded: chain C residue 2564 ASN Chi-restraints excluded: chain C residue 2572 ASP Chi-restraints excluded: chain C residue 2598 MET Chi-restraints excluded: chain C residue 2686 ASN Chi-restraints excluded: chain C residue 2689 MET Chi-restraints excluded: chain C residue 2788 LEU Chi-restraints excluded: chain D residue 75 GLN Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 395 TRP Chi-restraints excluded: chain D residue 401 TYR Chi-restraints excluded: chain D residue 467 GLU Chi-restraints excluded: chain D residue 512 LYS Chi-restraints excluded: chain D residue 534 VAL Chi-restraints excluded: chain D residue 543 HIS Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 563 GLU Chi-restraints excluded: chain D residue 568 MET Chi-restraints excluded: chain D residue 650 GLN Chi-restraints excluded: chain D residue 651 TRP Chi-restraints excluded: chain D residue 705 LEU Chi-restraints excluded: chain D residue 773 LEU Chi-restraints excluded: chain D residue 799 VAL Chi-restraints excluded: chain D residue 813 ARG Chi-restraints excluded: chain D residue 834 ASP Chi-restraints excluded: chain D residue 872 GLU Chi-restraints excluded: chain D residue 877 MET Chi-restraints excluded: chain D residue 893 MET Chi-restraints excluded: chain D residue 911 PHE Chi-restraints excluded: chain D residue 912 ILE Chi-restraints excluded: chain D residue 917 ASP Chi-restraints excluded: chain D residue 930 CYS Chi-restraints excluded: chain D residue 1088 ILE Chi-restraints excluded: chain D residue 1187 GLU Chi-restraints excluded: chain D residue 1189 ILE Chi-restraints excluded: chain D residue 1211 CYS Chi-restraints excluded: chain D residue 1231 TYR Chi-restraints excluded: chain D residue 1244 ILE Chi-restraints excluded: chain D residue 1267 LEU Chi-restraints excluded: chain D residue 1274 HIS Chi-restraints excluded: chain D residue 1330 GLU Chi-restraints excluded: chain D residue 1392 THR Chi-restraints excluded: chain D residue 1396 LEU Chi-restraints excluded: chain D residue 1478 VAL Chi-restraints excluded: chain D residue 1488 MET Chi-restraints excluded: chain D residue 1714 MET Chi-restraints excluded: chain D residue 1817 VAL Chi-restraints excluded: chain D residue 1836 ILE Chi-restraints excluded: chain D residue 1869 ASN Chi-restraints excluded: chain D residue 1911 MET Chi-restraints excluded: chain D residue 2028 SER Chi-restraints excluded: chain D residue 2030 THR Chi-restraints excluded: chain D residue 2058 GLN Chi-restraints excluded: chain D residue 2086 MET Chi-restraints excluded: chain D residue 2089 THR Chi-restraints excluded: chain D residue 2090 VAL Chi-restraints excluded: chain D residue 2185 LEU Chi-restraints excluded: chain D residue 2203 ASP Chi-restraints excluded: chain D residue 2229 MET Chi-restraints excluded: chain D residue 2240 LEU Chi-restraints excluded: chain D residue 2249 ASP Chi-restraints excluded: chain D residue 2307 GLU Chi-restraints excluded: chain D residue 2551 ASN Chi-restraints excluded: chain D residue 2558 LEU Chi-restraints excluded: chain D residue 2579 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 708 random chunks: chunk 230 optimal weight: 8.9990 chunk 616 optimal weight: 0.9980 chunk 135 optimal weight: 0.0980 chunk 401 optimal weight: 3.9990 chunk 168 optimal weight: 40.0000 chunk 685 optimal weight: 4.9990 chunk 568 optimal weight: 4.9990 chunk 317 optimal weight: 10.0000 chunk 56 optimal weight: 20.0000 chunk 226 optimal weight: 0.0000 chunk 359 optimal weight: 0.9990 overall best weight: 1.2188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 914 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1348 GLN A1411 ASN ** A2680 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 411 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 780 GLN B 782 ASN B 806 GLN ** B 897 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1274 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1870 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2172 GLN ** C 477 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 849 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1274 HIS ** D1290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1410 GLN D2551 ASN ** D2566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2680 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6510 moved from start: 0.1840 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.099 56844 Z= 0.228 Angle : 0.622 12.970 77040 Z= 0.310 Chirality : 0.042 0.204 8700 Planarity : 0.005 0.073 9992 Dihedral : 6.758 85.169 7828 Min Nonbonded Distance : 2.039 Molprobity Statistics. All-atom Clashscore : 17.90 Ramachandran Plot: Outliers : 0.13 % Allowed : 6.50 % Favored : 93.37 % Rotamer: Outliers : 4.82 % Allowed : 18.69 % Favored : 76.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.26 (0.10), residues: 7012 helix: 0.87 (0.10), residues: 2822 sheet: -0.41 (0.21), residues: 610 loop : -0.96 (0.11), residues: 3580 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.002 TRP C 651 HIS 0.009 0.001 HIS A 879 PHE 0.045 0.001 PHE D1951 TYR 0.028 0.001 TYR A 820 ARG 0.011 0.000 ARG B2092 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1467 residues out of total 6244 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 301 poor density : 1166 time to evaluate : 4.649 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: A 20 ASP cc_start: 0.7037 (m-30) cc_final: 0.6687 (m-30) REVERT: A 423 LYS cc_start: 0.8004 (mptt) cc_final: 0.7634 (mmmt) REVERT: A 476 LEU cc_start: 0.6788 (OUTLIER) cc_final: 0.6353 (mt) REVERT: A 489 ASN cc_start: 0.8115 (t0) cc_final: 0.7826 (t0) REVERT: A 525 MET cc_start: 0.7762 (tpp) cc_final: 0.7486 (tmm) REVERT: A 568 MET cc_start: 0.7195 (tpt) cc_final: 0.6779 (tpt) REVERT: A 650 GLN cc_start: 0.4585 (OUTLIER) cc_final: 0.4181 (tm130) REVERT: A 669 LYS cc_start: 0.7300 (tptt) cc_final: 0.7100 (tptt) REVERT: A 736 LYS cc_start: 0.6813 (tptp) cc_final: 0.6577 (tptp) REVERT: A 754 LYS cc_start: 0.7626 (mptt) cc_final: 0.6626 (mtmt) REVERT: A 772 ASP cc_start: 0.8124 (t0) cc_final: 0.7861 (t0) REVERT: A 795 ASN cc_start: 0.7637 (t0) cc_final: 0.7392 (t0) REVERT: A 812 LEU cc_start: 0.7379 (mt) cc_final: 0.7108 (mm) REVERT: A 895 LEU cc_start: 0.7318 (OUTLIER) cc_final: 0.6946 (mp) REVERT: A 915 ARG cc_start: 0.6652 (OUTLIER) cc_final: 0.6271 (mmm160) REVERT: A 930 CYS cc_start: 0.6858 (t) cc_final: 0.6592 (t) REVERT: A 1089 LEU cc_start: 0.8014 (OUTLIER) cc_final: 0.7755 (mm) REVERT: A 1090 LYS cc_start: 0.8206 (tptp) cc_final: 0.7871 (tptp) REVERT: A 1118 MET cc_start: 0.6752 (mtp) cc_final: 0.6123 (mtp) REVERT: A 1124 ARG cc_start: 0.7060 (mmt-90) cc_final: 0.6457 (mmt-90) REVERT: A 1231 TYR cc_start: 0.5601 (OUTLIER) cc_final: 0.5394 (p90) REVERT: A 1233 ASP cc_start: 0.7273 (OUTLIER) cc_final: 0.6392 (p0) REVERT: A 1236 GLU cc_start: 0.7431 (pp20) cc_final: 0.6959 (pp20) REVERT: A 1319 LEU cc_start: 0.8425 (mm) cc_final: 0.8075 (pp) REVERT: A 1320 GLU cc_start: 0.8031 (tt0) cc_final: 0.7792 (tt0) REVERT: A 1342 MET cc_start: 0.7733 (tpp) cc_final: 0.7516 (tpt) REVERT: A 1359 ARG cc_start: 0.7706 (ptp90) cc_final: 0.7462 (ptp90) REVERT: A 1398 LEU cc_start: 0.6955 (tp) cc_final: 0.6731 (tp) REVERT: A 1476 CYS cc_start: 0.7752 (m) cc_final: 0.7424 (m) REVERT: A 1507 MET cc_start: 0.6526 (mmm) cc_final: 0.6302 (mmm) REVERT: A 1712 ARG cc_start: 0.7607 (tpt-90) cc_final: 0.7188 (tpt-90) REVERT: A 1804 LYS cc_start: 0.7863 (tptp) cc_final: 0.7227 (tptp) REVERT: A 1818 LYS cc_start: 0.6847 (ptpp) cc_final: 0.6564 (ptpp) REVERT: A 1822 GLN cc_start: 0.7617 (tp-100) cc_final: 0.7080 (tp-100) REVERT: A 1823 ASP cc_start: 0.6616 (m-30) cc_final: 0.6126 (m-30) REVERT: A 1826 ASN cc_start: 0.7853 (m-40) cc_final: 0.7493 (m110) REVERT: A 1830 TYR cc_start: 0.7937 (t80) cc_final: 0.7661 (t80) REVERT: A 2048 ILE cc_start: 0.7498 (OUTLIER) cc_final: 0.6914 (mt) REVERT: A 2094 CYS cc_start: 0.8057 (m) cc_final: 0.7553 (m) REVERT: A 2096 GLU cc_start: 0.7379 (tp30) cc_final: 0.7034 (tp30) REVERT: A 2178 MET cc_start: 0.6121 (pmm) cc_final: 0.5541 (pmm) REVERT: A 2183 ASP cc_start: 0.7845 (m-30) cc_final: 0.7590 (m-30) REVERT: A 2186 LEU cc_start: 0.8621 (mt) cc_final: 0.8396 (mt) REVERT: A 2236 GLN cc_start: 0.7228 (tm-30) cc_final: 0.7028 (tm-30) REVERT: A 2256 MET cc_start: 0.7654 (mmt) cc_final: 0.7352 (mmp) REVERT: A 2272 MET cc_start: 0.5774 (tpt) cc_final: 0.5532 (tpt) REVERT: A 2507 GLN cc_start: 0.7037 (mt0) cc_final: 0.6381 (tt0) REVERT: A 2513 PHE cc_start: 0.7034 (m-80) cc_final: 0.6459 (m-80) REVERT: A 2530 ARG cc_start: 0.7984 (ttm-80) cc_final: 0.7665 (tpp80) REVERT: A 2541 LEU cc_start: 0.8435 (OUTLIER) cc_final: 0.8138 (tt) REVERT: A 2579 LEU cc_start: 0.7285 (mm) cc_final: 0.6833 (mm) REVERT: A 2643 MET cc_start: 0.8108 (mpp) cc_final: 0.6970 (mpp) REVERT: A 2721 MET cc_start: 0.7978 (OUTLIER) cc_final: 0.6854 (ptp) REVERT: A 2733 TRP cc_start: 0.6993 (m100) cc_final: 0.6353 (m100) REVERT: A 2749 MET cc_start: 0.7597 (tpp) cc_final: 0.7311 (tpp) REVERT: A 2771 ARG cc_start: 0.8100 (ttm170) cc_final: 0.7807 (ttm170) REVERT: A 2784 LYS cc_start: 0.8505 (pttm) cc_final: 0.8261 (pttm) REVERT: B 363 TRP cc_start: 0.6429 (t60) cc_final: 0.6114 (t60) REVERT: B 377 LEU cc_start: 0.3873 (OUTLIER) cc_final: 0.3069 (mt) REVERT: B 390 LEU cc_start: 0.7758 (OUTLIER) cc_final: 0.7222 (tt) REVERT: B 394 LYS cc_start: 0.7594 (mtmm) cc_final: 0.7247 (mtmm) REVERT: B 442 LYS cc_start: 0.7094 (mttt) cc_final: 0.6779 (mttp) REVERT: B 476 LEU cc_start: 0.7967 (OUTLIER) cc_final: 0.7744 (mp) REVERT: B 501 GLN cc_start: 0.8688 (OUTLIER) cc_final: 0.7796 (pm20) REVERT: B 507 GLU cc_start: 0.7650 (OUTLIER) cc_final: 0.7051 (mm-30) REVERT: B 542 TYR cc_start: 0.6171 (OUTLIER) cc_final: 0.5783 (t80) REVERT: B 563 GLU cc_start: 0.7085 (OUTLIER) cc_final: 0.6081 (mp0) REVERT: B 709 ARG cc_start: 0.8144 (mmm-85) cc_final: 0.7918 (mmm-85) REVERT: B 742 GLU cc_start: 0.7768 (tp30) cc_final: 0.7474 (tp30) REVERT: B 754 LYS cc_start: 0.8095 (mtmm) cc_final: 0.7782 (mtmm) REVERT: B 814 ASP cc_start: 0.7040 (p0) cc_final: 0.6746 (p0) REVERT: B 927 VAL cc_start: 0.7825 (t) cc_final: 0.7610 (p) REVERT: B 1082 LYS cc_start: 0.7599 (mmmt) cc_final: 0.7327 (mmmt) REVERT: B 1087 PHE cc_start: 0.7295 (m-10) cc_final: 0.7034 (m-80) REVERT: B 1114 MET cc_start: 0.6943 (ptp) cc_final: 0.6686 (ptp) REVERT: B 1134 GLU cc_start: 0.7552 (pp20) cc_final: 0.7144 (pp20) REVERT: B 1137 GLN cc_start: 0.8514 (mm-40) cc_final: 0.8122 (mm-40) REVERT: B 1189 ILE cc_start: 0.7980 (OUTLIER) cc_final: 0.7506 (mm) REVERT: B 1222 LYS cc_start: 0.7309 (mmtm) cc_final: 0.6674 (mmtm) REVERT: B 1253 ASP cc_start: 0.7364 (t0) cc_final: 0.7109 (t0) REVERT: B 1335 ASP cc_start: 0.8100 (t70) cc_final: 0.7401 (t70) REVERT: B 1337 ASN cc_start: 0.8236 (m-40) cc_final: 0.7814 (m-40) REVERT: B 1357 SER cc_start: 0.8536 (m) cc_final: 0.8178 (p) REVERT: B 1438 ILE cc_start: 0.6658 (OUTLIER) cc_final: 0.6121 (mm) REVERT: B 1440 SER cc_start: 0.7245 (m) cc_final: 0.6492 (t) REVERT: B 1442 GLU cc_start: 0.7549 (tt0) cc_final: 0.7230 (tt0) REVERT: B 1462 ARG cc_start: 0.7177 (mtp85) cc_final: 0.6758 (ttp80) REVERT: B 1716 TRP cc_start: 0.8211 (p-90) cc_final: 0.7953 (p-90) REVERT: B 1804 LYS cc_start: 0.8363 (mtpp) cc_final: 0.7992 (mtpp) REVERT: B 1822 GLN cc_start: 0.7653 (tp-100) cc_final: 0.7122 (tp-100) REVERT: B 1828 GLN cc_start: 0.8009 (tp40) cc_final: 0.7595 (tp40) REVERT: B 1838 THR cc_start: 0.7812 (OUTLIER) cc_final: 0.7551 (p) REVERT: B 1850 GLU cc_start: 0.7259 (tp30) cc_final: 0.6903 (tp30) REVERT: B 1920 TYR cc_start: 0.7666 (t80) cc_final: 0.7442 (t80) REVERT: B 1924 LEU cc_start: 0.8364 (OUTLIER) cc_final: 0.8005 (mm) REVERT: B 1926 ARG cc_start: 0.7566 (mtt180) cc_final: 0.7235 (mmt90) REVERT: B 2027 ASP cc_start: 0.7960 (p0) cc_final: 0.7710 (p0) REVERT: B 2029 MET cc_start: 0.7561 (mtp) cc_final: 0.7110 (mtp) REVERT: B 2041 GLU cc_start: 0.7774 (tm-30) cc_final: 0.7297 (tm-30) REVERT: B 2044 LEU cc_start: 0.8073 (OUTLIER) cc_final: 0.7794 (tt) REVERT: B 2052 ASP cc_start: 0.7294 (t70) cc_final: 0.7034 (t70) REVERT: B 2063 LYS cc_start: 0.8087 (tttt) cc_final: 0.7759 (tttt) REVERT: B 2066 LEU cc_start: 0.8639 (OUTLIER) cc_final: 0.8387 (tp) REVERT: B 2102 MET cc_start: 0.6480 (mpp) cc_final: 0.6067 (mpp) REVERT: B 2167 THR cc_start: 0.6979 (OUTLIER) cc_final: 0.6545 (p) REVERT: B 2169 PHE cc_start: 0.8291 (t80) cc_final: 0.7792 (t80) REVERT: B 2176 MET cc_start: 0.8211 (tpp) cc_final: 0.8009 (tpt) REVERT: B 2201 MET cc_start: 0.7308 (ttm) cc_final: 0.6871 (ttm) REVERT: B 2214 GLU cc_start: 0.7415 (tp30) cc_final: 0.7163 (tp30) REVERT: B 2229 MET cc_start: 0.7557 (mmp) cc_final: 0.7298 (mmt) REVERT: B 2529 PHE cc_start: 0.8242 (m-80) cc_final: 0.7940 (m-80) REVERT: B 2559 LEU cc_start: 0.9083 (mt) cc_final: 0.8758 (mt) REVERT: B 2630 ASN cc_start: 0.8917 (m-40) cc_final: 0.8506 (p0) REVERT: B 2654 MET cc_start: 0.6992 (mtp) cc_final: 0.6576 (mtp) REVERT: B 2668 GLU cc_start: 0.7932 (mt-10) cc_final: 0.7510 (mt-10) REVERT: B 2669 ASP cc_start: 0.8315 (t70) cc_final: 0.7783 (t0) REVERT: B 2675 PHE cc_start: 0.7626 (t80) cc_final: 0.7343 (t80) REVERT: C 49 LYS cc_start: 0.8684 (OUTLIER) cc_final: 0.8434 (tptp) REVERT: C 72 PHE cc_start: 0.7818 (p90) cc_final: 0.7365 (p90) REVERT: C 389 GLU cc_start: 0.5964 (mp0) cc_final: 0.5477 (mp0) REVERT: C 411 HIS cc_start: 0.7146 (t70) cc_final: 0.6826 (t70) REVERT: C 416 PHE cc_start: 0.8385 (t80) cc_final: 0.8026 (t80) REVERT: C 439 GLU cc_start: 0.7946 (tm-30) cc_final: 0.7545 (tm-30) REVERT: C 442 LYS cc_start: 0.7457 (mttt) cc_final: 0.7152 (mmtt) REVERT: C 532 THR cc_start: 0.4203 (OUTLIER) cc_final: 0.2326 (t) REVERT: C 653 LEU cc_start: 0.5324 (OUTLIER) cc_final: 0.4723 (pt) REVERT: C 660 GLU cc_start: 0.7660 (pp20) cc_final: 0.7342 (tt0) REVERT: C 834 ASP cc_start: 0.7191 (p0) cc_final: 0.6956 (p0) REVERT: C 873 LYS cc_start: 0.7260 (tttt) cc_final: 0.6969 (tttt) REVERT: C 916 CYS cc_start: 0.7920 (OUTLIER) cc_final: 0.6720 (t) REVERT: C 917 ASP cc_start: 0.7480 (OUTLIER) cc_final: 0.7228 (p0) REVERT: C 923 LEU cc_start: 0.5053 (OUTLIER) cc_final: 0.4804 (mm) REVERT: C 1124 ARG cc_start: 0.6701 (mmt180) cc_final: 0.4727 (mmt180) REVERT: C 1210 GLU cc_start: 0.6835 (mp0) cc_final: 0.6555 (mp0) REVERT: C 1279 LEU cc_start: 0.4257 (OUTLIER) cc_final: 0.3800 (mt) REVERT: C 1426 MET cc_start: 0.6040 (mmt) cc_final: 0.5781 (mmt) REVERT: C 1522 ARG cc_start: 0.7527 (ttp80) cc_final: 0.7146 (ttp80) REVERT: C 1690 MET cc_start: 0.1841 (tpp) cc_final: 0.0992 (tpp) REVERT: C 1709 GLN cc_start: 0.6686 (mp10) cc_final: 0.6392 (mp10) REVERT: C 1807 HIS cc_start: 0.7059 (t-90) cc_final: 0.6637 (t-90) REVERT: C 1826 ASN cc_start: 0.7434 (m110) cc_final: 0.7213 (m110) REVERT: C 1828 GLN cc_start: 0.8124 (mt0) cc_final: 0.7841 (tt0) REVERT: C 1920 TYR cc_start: 0.7262 (t80) cc_final: 0.6911 (t80) REVERT: C 1932 HIS cc_start: 0.7112 (OUTLIER) cc_final: 0.6793 (m-70) REVERT: C 1951 PHE cc_start: 0.8150 (t80) cc_final: 0.7855 (t80) REVERT: C 2029 MET cc_start: 0.6505 (mtm) cc_final: 0.6030 (mtm) REVERT: C 2052 ASP cc_start: 0.7687 (t0) cc_final: 0.7342 (t70) REVERT: C 2067 PHE cc_start: 0.8006 (m-80) cc_final: 0.7776 (m-80) REVERT: C 2069 ARG cc_start: 0.7178 (mtp-110) cc_final: 0.6882 (mtp-110) REVERT: C 2256 MET cc_start: 0.4853 (mmp) cc_final: 0.4439 (mmp) REVERT: C 2291 VAL cc_start: 0.5377 (OUTLIER) cc_final: 0.4836 (t) REVERT: C 2515 THR cc_start: 0.7935 (t) cc_final: 0.7311 (p) REVERT: C 2534 ARG cc_start: 0.7884 (ptm-80) cc_final: 0.7482 (ptm-80) REVERT: C 2536 LEU cc_start: 0.8271 (mm) cc_final: 0.8009 (mm) REVERT: C 2564 ASN cc_start: 0.5015 (OUTLIER) cc_final: 0.3718 (p0) REVERT: C 2572 ASP cc_start: 0.7501 (OUTLIER) cc_final: 0.7190 (p0) REVERT: C 2598 MET cc_start: -0.0684 (OUTLIER) cc_final: -0.1349 (ptt) REVERT: C 2654 MET cc_start: 0.6010 (mtp) cc_final: 0.5708 (mtp) REVERT: C 2675 PHE cc_start: 0.7685 (t80) cc_final: 0.7383 (t80) REVERT: C 2723 MET cc_start: 0.5624 (mmm) cc_final: 0.5349 (mmm) REVERT: C 2744 GLU cc_start: 0.7324 (mt-10) cc_final: 0.6869 (mt-10) REVERT: D 15 GLU cc_start: 0.7778 (mp0) cc_final: 0.7570 (mp0) REVERT: D 20 ASP cc_start: 0.7698 (m-30) cc_final: 0.7394 (m-30) REVERT: D 27 GLU cc_start: 0.7673 (tm-30) cc_final: 0.6662 (tm-30) REVERT: D 31 LYS cc_start: 0.8236 (mttt) cc_final: 0.7757 (mttt) REVERT: D 49 LYS cc_start: 0.7048 (OUTLIER) cc_final: 0.5341 (tttp) REVERT: D 70 ILE cc_start: 0.7695 (tp) cc_final: 0.7422 (mm) REVERT: D 390 LEU cc_start: 0.8478 (OUTLIER) cc_final: 0.8122 (tt) REVERT: D 395 TRP cc_start: 0.5987 (OUTLIER) cc_final: 0.4417 (m100) REVERT: D 422 GLU cc_start: 0.7102 (pm20) cc_final: 0.6787 (pm20) REVERT: D 475 SER cc_start: 0.8013 (p) cc_final: 0.7695 (m) REVERT: D 482 TYR cc_start: 0.6833 (p90) cc_final: 0.6576 (p90) REVERT: D 505 MET cc_start: 0.8193 (ptm) cc_final: 0.7939 (ptt) REVERT: D 543 HIS cc_start: 0.4676 (OUTLIER) cc_final: 0.1497 (t-90) REVERT: D 650 GLN cc_start: 0.6669 (OUTLIER) cc_final: 0.5314 (mm110) REVERT: D 747 LEU cc_start: 0.8166 (mm) cc_final: 0.7879 (mm) REVERT: D 773 LEU cc_start: 0.3488 (OUTLIER) cc_final: 0.2624 (mt) REVERT: D 813 ARG cc_start: 0.4971 (OUTLIER) cc_final: 0.4423 (ttp-170) REVERT: D 834 ASP cc_start: 0.5806 (OUTLIER) cc_final: 0.5365 (t0) REVERT: D 872 GLU cc_start: 0.4535 (OUTLIER) cc_final: 0.4132 (mp0) REVERT: D 893 MET cc_start: 0.7613 (ptp) cc_final: 0.7317 (ptp) REVERT: D 911 PHE cc_start: 0.7623 (OUTLIER) cc_final: 0.6594 (t80) REVERT: D 917 ASP cc_start: 0.7197 (OUTLIER) cc_final: 0.5680 (p0) REVERT: D 1077 GLU cc_start: 0.6719 (mt-10) cc_final: 0.6499 (mt-10) REVERT: D 1088 ILE cc_start: 0.7204 (OUTLIER) cc_final: 0.6883 (mm) REVERT: D 1124 ARG cc_start: 0.7057 (ttm170) cc_final: 0.6682 (ttm170) REVERT: D 1187 GLU cc_start: 0.7235 (OUTLIER) cc_final: 0.5360 (pm20) REVERT: D 1222 LYS cc_start: 0.7761 (tmtt) cc_final: 0.7457 (tmtt) REVERT: D 1235 TRP cc_start: 0.8040 (p-90) cc_final: 0.7563 (p-90) REVERT: D 1241 LYS cc_start: 0.7863 (mtmm) cc_final: 0.7620 (mtmm) REVERT: D 1244 ILE cc_start: 0.6656 (OUTLIER) cc_final: 0.6039 (mm) REVERT: D 1314 MET cc_start: 0.4795 (ttt) cc_final: 0.4413 (ttt) REVERT: D 1320 GLU cc_start: 0.7387 (pm20) cc_final: 0.6796 (pm20) REVERT: D 1330 GLU cc_start: 0.6988 (OUTLIER) cc_final: 0.5762 (tm-30) REVERT: D 1371 LEU cc_start: 0.8298 (mt) cc_final: 0.8078 (tp) REVERT: D 1381 ASP cc_start: 0.6466 (m-30) cc_final: 0.6012 (m-30) REVERT: D 1410 GLN cc_start: 0.7301 (OUTLIER) cc_final: 0.6558 (mm-40) REVERT: D 1412 LYS cc_start: 0.7543 (mmmt) cc_final: 0.7322 (mmmt) REVERT: D 1480 GLU cc_start: 0.6885 (tm-30) cc_final: 0.6646 (tm-30) REVERT: D 1511 GLU cc_start: 0.7095 (tm-30) cc_final: 0.6796 (tm-30) REVERT: D 1690 MET cc_start: -0.0139 (mpp) cc_final: -0.0463 (mpp) REVERT: D 1709 GLN cc_start: 0.8290 (mp10) cc_final: 0.8085 (mp10) REVERT: D 1846 MET cc_start: 0.7104 (tpp) cc_final: 0.6753 (mmt) REVERT: D 1854 ARG cc_start: 0.7668 (tpp80) cc_final: 0.7460 (ttm170) REVERT: D 1952 GLN cc_start: 0.7489 (tp40) cc_final: 0.7178 (tp40) REVERT: D 2028 SER cc_start: 0.5838 (OUTLIER) cc_final: 0.5008 (p) REVERT: D 2180 ILE cc_start: 0.7484 (mt) cc_final: 0.7115 (mt) REVERT: D 2184 MET cc_start: 0.7930 (tmm) cc_final: 0.7597 (tmm) REVERT: D 2193 LEU cc_start: 0.7534 (mt) cc_final: 0.7221 (mt) REVERT: D 2239 ASP cc_start: 0.8067 (m-30) cc_final: 0.7826 (m-30) REVERT: D 2240 LEU cc_start: 0.8669 (OUTLIER) cc_final: 0.8469 (tm) REVERT: D 2525 ARG cc_start: 0.8882 (tpp80) cc_final: 0.8548 (mmt90) REVERT: D 2551 ASN cc_start: 0.4922 (OUTLIER) cc_final: 0.4573 (m110) REVERT: D 2552 ARG cc_start: 0.6728 (ttt-90) cc_final: 0.6020 (ttt-90) REVERT: D 2558 LEU cc_start: 0.8666 (OUTLIER) cc_final: 0.8387 (tt) REVERT: D 2579 LEU cc_start: 0.7736 (OUTLIER) cc_final: 0.7352 (mt) REVERT: D 2654 MET cc_start: 0.8022 (mtp) cc_final: 0.7490 (mtp) REVERT: D 2723 MET cc_start: 0.7290 (tpp) cc_final: 0.6846 (tpp) outliers start: 301 outliers final: 196 residues processed: 1362 average time/residue: 0.5556 time to fit residues: 1252.2951 Evaluate side-chains 1388 residues out of total 6244 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 253 poor density : 1135 time to evaluate : 4.606 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 PHE Chi-restraints excluded: chain A residue 8 VAL Chi-restraints excluded: chain A residue 29 LEU Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 73 SER Chi-restraints excluded: chain A residue 74 VAL Chi-restraints excluded: chain A residue 377 LEU Chi-restraints excluded: chain A residue 411 HIS Chi-restraints excluded: chain A residue 436 VAL Chi-restraints excluded: chain A residue 461 THR Chi-restraints excluded: chain A residue 472 ARG Chi-restraints excluded: chain A residue 476 LEU Chi-restraints excluded: chain A residue 650 GLN Chi-restraints excluded: chain A residue 671 LEU Chi-restraints excluded: chain A residue 783 ASN Chi-restraints excluded: chain A residue 789 ILE Chi-restraints excluded: chain A residue 803 THR Chi-restraints excluded: chain A residue 819 ILE Chi-restraints excluded: chain A residue 836 LEU Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 872 GLU Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 908 LEU Chi-restraints excluded: chain A residue 915 ARG Chi-restraints excluded: chain A residue 1089 LEU Chi-restraints excluded: chain A residue 1153 VAL Chi-restraints excluded: chain A residue 1231 TYR Chi-restraints excluded: chain A residue 1233 ASP Chi-restraints excluded: chain A residue 1238 CYS Chi-restraints excluded: chain A residue 1262 THR Chi-restraints excluded: chain A residue 1267 LEU Chi-restraints excluded: chain A residue 1333 LEU Chi-restraints excluded: chain A residue 1396 LEU Chi-restraints excluded: chain A residue 1441 VAL Chi-restraints excluded: chain A residue 1490 ILE Chi-restraints excluded: chain A residue 1519 LEU Chi-restraints excluded: chain A residue 1715 GLN Chi-restraints excluded: chain A residue 1820 THR Chi-restraints excluded: chain A residue 1846 MET Chi-restraints excluded: chain A residue 1932 HIS Chi-restraints excluded: chain A residue 1939 LEU Chi-restraints excluded: chain A residue 2041 GLU Chi-restraints excluded: chain A residue 2042 VAL Chi-restraints excluded: chain A residue 2048 ILE Chi-restraints excluded: chain A residue 2093 ASN Chi-restraints excluded: chain A residue 2095 LEU Chi-restraints excluded: chain A residue 2166 LEU Chi-restraints excluded: chain A residue 2269 THR Chi-restraints excluded: chain A residue 2541 LEU Chi-restraints excluded: chain A residue 2592 ASP Chi-restraints excluded: chain A residue 2623 ASN Chi-restraints excluded: chain A residue 2661 VAL Chi-restraints excluded: chain A residue 2664 LYS Chi-restraints excluded: chain A residue 2686 ASN Chi-restraints excluded: chain A residue 2721 MET Chi-restraints excluded: chain A residue 2746 PHE Chi-restraints excluded: chain A residue 2752 ILE Chi-restraints excluded: chain A residue 2766 ASN Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 9 HIS Chi-restraints excluded: chain B residue 11 LEU Chi-restraints excluded: chain B residue 75 GLN Chi-restraints excluded: chain B residue 377 LEU Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 473 ILE Chi-restraints excluded: chain B residue 476 LEU Chi-restraints excluded: chain B residue 481 LEU Chi-restraints excluded: chain B residue 501 GLN Chi-restraints excluded: chain B residue 503 LYS Chi-restraints excluded: chain B residue 507 GLU Chi-restraints excluded: chain B residue 525 MET Chi-restraints excluded: chain B residue 532 THR Chi-restraints excluded: chain B residue 542 TYR Chi-restraints excluded: chain B residue 560 VAL Chi-restraints excluded: chain B residue 561 LEU Chi-restraints excluded: chain B residue 563 GLU Chi-restraints excluded: chain B residue 806 GLN Chi-restraints excluded: chain B residue 844 LEU Chi-restraints excluded: chain B residue 875 THR Chi-restraints excluded: chain B residue 880 ILE Chi-restraints excluded: chain B residue 881 LEU Chi-restraints excluded: chain B residue 1089 LEU Chi-restraints excluded: chain B residue 1153 VAL Chi-restraints excluded: chain B residue 1161 SER Chi-restraints excluded: chain B residue 1164 ASN Chi-restraints excluded: chain B residue 1189 ILE Chi-restraints excluded: chain B residue 1229 THR Chi-restraints excluded: chain B residue 1231 TYR Chi-restraints excluded: chain B residue 1243 LEU Chi-restraints excluded: chain B residue 1255 LEU Chi-restraints excluded: chain B residue 1262 THR Chi-restraints excluded: chain B residue 1323 ARG Chi-restraints excluded: chain B residue 1363 LEU Chi-restraints excluded: chain B residue 1375 SER Chi-restraints excluded: chain B residue 1402 LEU Chi-restraints excluded: chain B residue 1432 VAL Chi-restraints excluded: chain B residue 1438 ILE Chi-restraints excluded: chain B residue 1473 GLU Chi-restraints excluded: chain B residue 1480 GLU Chi-restraints excluded: chain B residue 1504 ILE Chi-restraints excluded: chain B residue 1801 LEU Chi-restraints excluded: chain B residue 1838 THR Chi-restraints excluded: chain B residue 1924 LEU Chi-restraints excluded: chain B residue 2030 THR Chi-restraints excluded: chain B residue 2035 ILE Chi-restraints excluded: chain B residue 2044 LEU Chi-restraints excluded: chain B residue 2057 LEU Chi-restraints excluded: chain B residue 2066 LEU Chi-restraints excluded: chain B residue 2086 MET Chi-restraints excluded: chain B residue 2090 VAL Chi-restraints excluded: chain B residue 2101 LYS Chi-restraints excluded: chain B residue 2166 LEU Chi-restraints excluded: chain B residue 2167 THR Chi-restraints excluded: chain B residue 2172 GLN Chi-restraints excluded: chain B residue 2175 PHE Chi-restraints excluded: chain B residue 2224 LYS Chi-restraints excluded: chain B residue 2242 LEU Chi-restraints excluded: chain B residue 2295 PHE Chi-restraints excluded: chain B residue 2539 CYS Chi-restraints excluded: chain B residue 2563 VAL Chi-restraints excluded: chain B residue 2564 ASN Chi-restraints excluded: chain B residue 2582 LEU Chi-restraints excluded: chain B residue 2649 GLN Chi-restraints excluded: chain B residue 2677 LEU Chi-restraints excluded: chain B residue 2687 VAL Chi-restraints excluded: chain B residue 2693 PHE Chi-restraints excluded: chain C residue 9 HIS Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 49 LYS Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 410 HIS Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 532 THR Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 653 LEU Chi-restraints excluded: chain C residue 685 THR Chi-restraints excluded: chain C residue 705 LEU Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 747 LEU Chi-restraints excluded: chain C residue 750 ASN Chi-restraints excluded: chain C residue 773 LEU Chi-restraints excluded: chain C residue 799 VAL Chi-restraints excluded: chain C residue 836 LEU Chi-restraints excluded: chain C residue 841 ILE Chi-restraints excluded: chain C residue 851 LEU Chi-restraints excluded: chain C residue 881 LEU Chi-restraints excluded: chain C residue 916 CYS Chi-restraints excluded: chain C residue 917 ASP Chi-restraints excluded: chain C residue 923 LEU Chi-restraints excluded: chain C residue 1138 LYS Chi-restraints excluded: chain C residue 1209 THR Chi-restraints excluded: chain C residue 1214 VAL Chi-restraints excluded: chain C residue 1234 CYS Chi-restraints excluded: chain C residue 1279 LEU Chi-restraints excluded: chain C residue 1327 LEU Chi-restraints excluded: chain C residue 1337 ASN Chi-restraints excluded: chain C residue 1339 LEU Chi-restraints excluded: chain C residue 1438 ILE Chi-restraints excluded: chain C residue 1480 GLU Chi-restraints excluded: chain C residue 1698 THR Chi-restraints excluded: chain C residue 1714 MET Chi-restraints excluded: chain C residue 1819 LEU Chi-restraints excluded: chain C residue 1838 THR Chi-restraints excluded: chain C residue 1929 ASN Chi-restraints excluded: chain C residue 1932 HIS Chi-restraints excluded: chain C residue 1936 LEU Chi-restraints excluded: chain C residue 1941 VAL Chi-restraints excluded: chain C residue 1943 SER Chi-restraints excluded: chain C residue 1959 LYS Chi-restraints excluded: chain C residue 1962 ASN Chi-restraints excluded: chain C residue 2028 SER Chi-restraints excluded: chain C residue 2035 ILE Chi-restraints excluded: chain C residue 2097 VAL Chi-restraints excluded: chain C residue 2098 LEU Chi-restraints excluded: chain C residue 2203 ASP Chi-restraints excluded: chain C residue 2291 VAL Chi-restraints excluded: chain C residue 2543 ASN Chi-restraints excluded: chain C residue 2548 ILE Chi-restraints excluded: chain C residue 2564 ASN Chi-restraints excluded: chain C residue 2572 ASP Chi-restraints excluded: chain C residue 2598 MET Chi-restraints excluded: chain C residue 2661 VAL Chi-restraints excluded: chain C residue 2686 ASN Chi-restraints excluded: chain C residue 2689 MET Chi-restraints excluded: chain C residue 2788 LEU Chi-restraints excluded: chain D residue 49 LYS Chi-restraints excluded: chain D residue 75 GLN Chi-restraints excluded: chain D residue 354 VAL Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 395 TRP Chi-restraints excluded: chain D residue 512 LYS Chi-restraints excluded: chain D residue 534 VAL Chi-restraints excluded: chain D residue 543 HIS Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 563 GLU Chi-restraints excluded: chain D residue 568 MET Chi-restraints excluded: chain D residue 650 GLN Chi-restraints excluded: chain D residue 651 TRP Chi-restraints excluded: chain D residue 705 LEU Chi-restraints excluded: chain D residue 727 VAL Chi-restraints excluded: chain D residue 773 LEU Chi-restraints excluded: chain D residue 799 VAL Chi-restraints excluded: chain D residue 813 ARG Chi-restraints excluded: chain D residue 834 ASP Chi-restraints excluded: chain D residue 872 GLU Chi-restraints excluded: chain D residue 877 MET Chi-restraints excluded: chain D residue 911 PHE Chi-restraints excluded: chain D residue 912 ILE Chi-restraints excluded: chain D residue 917 ASP Chi-restraints excluded: chain D residue 1088 ILE Chi-restraints excluded: chain D residue 1098 LEU Chi-restraints excluded: chain D residue 1135 THR Chi-restraints excluded: chain D residue 1153 VAL Chi-restraints excluded: chain D residue 1161 SER Chi-restraints excluded: chain D residue 1187 GLU Chi-restraints excluded: chain D residue 1189 ILE Chi-restraints excluded: chain D residue 1211 CYS Chi-restraints excluded: chain D residue 1214 VAL Chi-restraints excluded: chain D residue 1231 TYR Chi-restraints excluded: chain D residue 1244 ILE Chi-restraints excluded: chain D residue 1267 LEU Chi-restraints excluded: chain D residue 1330 GLU Chi-restraints excluded: chain D residue 1392 THR Chi-restraints excluded: chain D residue 1396 LEU Chi-restraints excluded: chain D residue 1410 GLN Chi-restraints excluded: chain D residue 1478 VAL Chi-restraints excluded: chain D residue 1488 MET Chi-restraints excluded: chain D residue 1714 MET Chi-restraints excluded: chain D residue 1801 LEU Chi-restraints excluded: chain D residue 1817 VAL Chi-restraints excluded: chain D residue 1818 LYS Chi-restraints excluded: chain D residue 1826 ASN Chi-restraints excluded: chain D residue 1836 ILE Chi-restraints excluded: chain D residue 1869 ASN Chi-restraints excluded: chain D residue 1911 MET Chi-restraints excluded: chain D residue 1961 MET Chi-restraints excluded: chain D residue 2028 SER Chi-restraints excluded: chain D residue 2029 MET Chi-restraints excluded: chain D residue 2030 THR Chi-restraints excluded: chain D residue 2058 GLN Chi-restraints excluded: chain D residue 2086 MET Chi-restraints excluded: chain D residue 2089 THR Chi-restraints excluded: chain D residue 2090 VAL Chi-restraints excluded: chain D residue 2185 LEU Chi-restraints excluded: chain D residue 2203 ASP Chi-restraints excluded: chain D residue 2229 MET Chi-restraints excluded: chain D residue 2240 LEU Chi-restraints excluded: chain D residue 2249 ASP Chi-restraints excluded: chain D residue 2307 GLU Chi-restraints excluded: chain D residue 2551 ASN Chi-restraints excluded: chain D residue 2558 LEU Chi-restraints excluded: chain D residue 2579 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 708 random chunks: chunk 660 optimal weight: 2.9990 chunk 77 optimal weight: 0.9980 chunk 390 optimal weight: 9.9990 chunk 500 optimal weight: 3.9990 chunk 387 optimal weight: 6.9990 chunk 576 optimal weight: 0.5980 chunk 382 optimal weight: 0.8980 chunk 682 optimal weight: 7.9990 chunk 427 optimal weight: 6.9990 chunk 416 optimal weight: 0.8980 chunk 315 optimal weight: 8.9990 overall best weight: 1.2782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 914 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1826 ASN ** A2680 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 411 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 780 GLN B 782 ASN ** B 806 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 897 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1274 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1870 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2253 GLN ** C 477 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 849 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1410 GLN D2018 GLN D2551 ASN ** D2566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2680 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6515 moved from start: 0.1929 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.083 56844 Z= 0.233 Angle : 0.636 13.170 77040 Z= 0.316 Chirality : 0.042 0.281 8700 Planarity : 0.005 0.070 9992 Dihedral : 6.632 85.076 7816 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 18.22 Ramachandran Plot: Outliers : 0.13 % Allowed : 6.59 % Favored : 93.28 % Rotamer: Outliers : 4.87 % Allowed : 19.30 % Favored : 75.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: -0.27 (0.10), residues: 7012 helix: 0.86 (0.10), residues: 2823 sheet: -0.43 (0.21), residues: 610 loop : -0.97 (0.11), residues: 3579 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.058 0.002 TRP C 651 HIS 0.008 0.001 HIS A 879 PHE 0.045 0.001 PHE D1951 TYR 0.025 0.001 TYR C 820 ARG 0.010 0.000 ARG B2092 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1455 residues out of total 6244 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 304 poor density : 1151 time to evaluate : 4.626 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: A 20 ASP cc_start: 0.7054 (m-30) cc_final: 0.6680 (m-30) REVERT: A 423 LYS cc_start: 0.7947 (mptt) cc_final: 0.7569 (mmmt) REVERT: A 476 LEU cc_start: 0.6807 (OUTLIER) cc_final: 0.6368 (mt) REVERT: A 489 ASN cc_start: 0.8115 (t0) cc_final: 0.7816 (t0) REVERT: A 525 MET cc_start: 0.7765 (tpp) cc_final: 0.7542 (tmm) REVERT: A 568 MET cc_start: 0.7216 (tpt) cc_final: 0.6848 (tpt) REVERT: A 650 GLN cc_start: 0.4639 (OUTLIER) cc_final: 0.4238 (tm130) REVERT: A 669 LYS cc_start: 0.7304 (tptt) cc_final: 0.7100 (tptt) REVERT: A 736 LYS cc_start: 0.6763 (tptp) cc_final: 0.6535 (tptp) REVERT: A 754 LYS cc_start: 0.7606 (mptt) cc_final: 0.6589 (mtmt) REVERT: A 772 ASP cc_start: 0.8120 (t0) cc_final: 0.7853 (t0) REVERT: A 795 ASN cc_start: 0.7668 (t0) cc_final: 0.7442 (t0) REVERT: A 812 LEU cc_start: 0.7378 (mt) cc_final: 0.7114 (mm) REVERT: A 895 LEU cc_start: 0.7262 (OUTLIER) cc_final: 0.6883 (mp) REVERT: A 914 HIS cc_start: 0.6877 (m90) cc_final: 0.6660 (m90) REVERT: A 930 CYS cc_start: 0.6868 (t) cc_final: 0.6607 (t) REVERT: A 1089 LEU cc_start: 0.8044 (OUTLIER) cc_final: 0.7783 (mm) REVERT: A 1090 LYS cc_start: 0.8237 (tptp) cc_final: 0.7905 (tptp) REVERT: A 1124 ARG cc_start: 0.7079 (mmt-90) cc_final: 0.6664 (mtt-85) REVERT: A 1233 ASP cc_start: 0.7325 (OUTLIER) cc_final: 0.6418 (p0) REVERT: A 1236 GLU cc_start: 0.7441 (pp20) cc_final: 0.6980 (pp20) REVERT: A 1319 LEU cc_start: 0.8440 (mm) cc_final: 0.8068 (pp) REVERT: A 1320 GLU cc_start: 0.8035 (tt0) cc_final: 0.7790 (tt0) REVERT: A 1342 MET cc_start: 0.7708 (tpp) cc_final: 0.7478 (tpt) REVERT: A 1359 ARG cc_start: 0.7699 (ptp90) cc_final: 0.7460 (ptp90) REVERT: A 1398 LEU cc_start: 0.6968 (tp) cc_final: 0.6716 (tp) REVERT: A 1476 CYS cc_start: 0.7776 (m) cc_final: 0.7463 (m) REVERT: A 1507 MET cc_start: 0.6531 (mmm) cc_final: 0.6327 (mmm) REVERT: A 1712 ARG cc_start: 0.7596 (tpt-90) cc_final: 0.7188 (tpt-90) REVERT: A 1801 LEU cc_start: 0.7979 (mt) cc_final: 0.7760 (mt) REVERT: A 1804 LYS cc_start: 0.7871 (tptp) cc_final: 0.7241 (tptp) REVERT: A 1818 LYS cc_start: 0.6846 (ptpp) cc_final: 0.6574 (ptpp) REVERT: A 1822 GLN cc_start: 0.7634 (tp-100) cc_final: 0.7383 (tp40) REVERT: A 1823 ASP cc_start: 0.6625 (OUTLIER) cc_final: 0.6350 (m-30) REVERT: A 1826 ASN cc_start: 0.7841 (m110) cc_final: 0.7562 (m-40) REVERT: A 1830 TYR cc_start: 0.7929 (t80) cc_final: 0.7669 (t80) REVERT: A 2048 ILE cc_start: 0.7495 (OUTLIER) cc_final: 0.6894 (mt) REVERT: A 2094 CYS cc_start: 0.8056 (m) cc_final: 0.7562 (m) REVERT: A 2096 GLU cc_start: 0.7373 (tp30) cc_final: 0.7014 (tp30) REVERT: A 2178 MET cc_start: 0.6089 (pmm) cc_final: 0.5494 (pmm) REVERT: A 2183 ASP cc_start: 0.7845 (m-30) cc_final: 0.7611 (m-30) REVERT: A 2186 LEU cc_start: 0.8639 (mt) cc_final: 0.8419 (mt) REVERT: A 2256 MET cc_start: 0.7612 (mmt) cc_final: 0.7325 (mmp) REVERT: A 2272 MET cc_start: 0.5774 (tpt) cc_final: 0.5555 (tpt) REVERT: A 2507 GLN cc_start: 0.7073 (mt0) cc_final: 0.6406 (tt0) REVERT: A 2513 PHE cc_start: 0.7033 (m-80) cc_final: 0.6464 (m-80) REVERT: A 2530 ARG cc_start: 0.8017 (ttm-80) cc_final: 0.7629 (tpp80) REVERT: A 2541 LEU cc_start: 0.8436 (OUTLIER) cc_final: 0.8193 (mp) REVERT: A 2643 MET cc_start: 0.8122 (mpp) cc_final: 0.6961 (mpp) REVERT: A 2721 MET cc_start: 0.8013 (OUTLIER) cc_final: 0.6973 (ptp) REVERT: A 2733 TRP cc_start: 0.6975 (m100) cc_final: 0.6293 (m100) REVERT: A 2749 MET cc_start: 0.7597 (tpp) cc_final: 0.7314 (tpp) REVERT: A 2771 ARG cc_start: 0.8048 (ttm170) cc_final: 0.7764 (ttm170) REVERT: A 2784 LYS cc_start: 0.8509 (pttm) cc_final: 0.8264 (pttm) REVERT: B 363 TRP cc_start: 0.6534 (t60) cc_final: 0.6230 (t60) REVERT: B 377 LEU cc_start: 0.3835 (OUTLIER) cc_final: 0.3016 (mt) REVERT: B 390 LEU cc_start: 0.7754 (OUTLIER) cc_final: 0.7214 (tt) REVERT: B 394 LYS cc_start: 0.7593 (mtmm) cc_final: 0.7239 (mtmm) REVERT: B 442 LYS cc_start: 0.7095 (mttt) cc_final: 0.6798 (mttp) REVERT: B 476 LEU cc_start: 0.7970 (OUTLIER) cc_final: 0.7760 (mp) REVERT: B 501 GLN cc_start: 0.8710 (OUTLIER) cc_final: 0.7759 (pm20) REVERT: B 507 GLU cc_start: 0.7649 (OUTLIER) cc_final: 0.7099 (mm-30) REVERT: B 542 TYR cc_start: 0.6182 (OUTLIER) cc_final: 0.5771 (t80) REVERT: B 563 GLU cc_start: 0.7115 (OUTLIER) cc_final: 0.6075 (mp0) REVERT: B 709 ARG cc_start: 0.8148 (mmm-85) cc_final: 0.7919 (mmm-85) REVERT: B 742 GLU cc_start: 0.7778 (tp30) cc_final: 0.7488 (tp30) REVERT: B 754 LYS cc_start: 0.8104 (mtmm) cc_final: 0.7707 (mtmm) REVERT: B 814 ASP cc_start: 0.7041 (p0) cc_final: 0.6774 (p0) REVERT: B 822 MET cc_start: 0.5681 (tpt) cc_final: 0.5436 (tpp) REVERT: B 927 VAL cc_start: 0.7837 (t) cc_final: 0.7621 (p) REVERT: B 1082 LYS cc_start: 0.7587 (mmmt) cc_final: 0.7292 (mmmt) REVERT: B 1087 PHE cc_start: 0.7298 (m-10) cc_final: 0.7034 (m-80) REVERT: B 1114 MET cc_start: 0.6955 (ptp) cc_final: 0.6630 (ptp) REVERT: B 1134 GLU cc_start: 0.7542 (pp20) cc_final: 0.7143 (pp20) REVERT: B 1189 ILE cc_start: 0.8006 (OUTLIER) cc_final: 0.7529 (mm) REVERT: B 1222 LYS cc_start: 0.7344 (mmtm) cc_final: 0.6699 (mmtm) REVERT: B 1253 ASP cc_start: 0.7363 (t0) cc_final: 0.7107 (t0) REVERT: B 1335 ASP cc_start: 0.8130 (t70) cc_final: 0.7469 (t70) REVERT: B 1337 ASN cc_start: 0.8232 (m-40) cc_final: 0.7916 (m110) REVERT: B 1357 SER cc_start: 0.8560 (m) cc_final: 0.8182 (p) REVERT: B 1368 GLN cc_start: 0.8251 (mt0) cc_final: 0.8026 (mt0) REVERT: B 1385 HIS cc_start: 0.7572 (t70) cc_final: 0.7266 (t-90) REVERT: B 1438 ILE cc_start: 0.6673 (OUTLIER) cc_final: 0.6151 (mm) REVERT: B 1440 SER cc_start: 0.7385 (m) cc_final: 0.6720 (t) REVERT: B 1442 GLU cc_start: 0.7526 (tt0) cc_final: 0.7200 (tt0) REVERT: B 1712 ARG cc_start: 0.6537 (tpt-90) cc_final: 0.6259 (tpt-90) REVERT: B 1716 TRP cc_start: 0.8162 (p-90) cc_final: 0.7915 (p-90) REVERT: B 1804 LYS cc_start: 0.8365 (mtpp) cc_final: 0.7999 (mtpp) REVERT: B 1822 GLN cc_start: 0.7662 (tp-100) cc_final: 0.7088 (tp-100) REVERT: B 1828 GLN cc_start: 0.7980 (tp40) cc_final: 0.7586 (tp40) REVERT: B 1832 GLU cc_start: 0.7870 (mm-30) cc_final: 0.7644 (mm-30) REVERT: B 1838 THR cc_start: 0.7826 (OUTLIER) cc_final: 0.7591 (p) REVERT: B 1920 TYR cc_start: 0.7647 (t80) cc_final: 0.7419 (t80) REVERT: B 1924 LEU cc_start: 0.8345 (OUTLIER) cc_final: 0.7977 (mm) REVERT: B 1956 TYR cc_start: 0.7501 (t80) cc_final: 0.7145 (t80) REVERT: B 2027 ASP cc_start: 0.7961 (p0) cc_final: 0.7714 (p0) REVERT: B 2029 MET cc_start: 0.7571 (mtp) cc_final: 0.7115 (mtp) REVERT: B 2041 GLU cc_start: 0.7783 (tm-30) cc_final: 0.7299 (tm-30) REVERT: B 2044 LEU cc_start: 0.8079 (OUTLIER) cc_final: 0.7824 (tt) REVERT: B 2052 ASP cc_start: 0.7289 (t70) cc_final: 0.7032 (t70) REVERT: B 2063 LYS cc_start: 0.8088 (tttt) cc_final: 0.7759 (tttt) REVERT: B 2066 LEU cc_start: 0.8642 (OUTLIER) cc_final: 0.8405 (tp) REVERT: B 2102 MET cc_start: 0.6558 (mpp) cc_final: 0.6059 (mpp) REVERT: B 2167 THR cc_start: 0.6981 (OUTLIER) cc_final: 0.6550 (p) REVERT: B 2169 PHE cc_start: 0.8296 (t80) cc_final: 0.7686 (t80) REVERT: B 2201 MET cc_start: 0.7285 (ttm) cc_final: 0.6881 (ttm) REVERT: B 2214 GLU cc_start: 0.7409 (tp30) cc_final: 0.7165 (tp30) REVERT: B 2229 MET cc_start: 0.7650 (mmp) cc_final: 0.7312 (mmt) REVERT: B 2529 PHE cc_start: 0.8241 (m-80) cc_final: 0.7926 (m-80) REVERT: B 2559 LEU cc_start: 0.9079 (mt) cc_final: 0.8765 (mt) REVERT: B 2630 ASN cc_start: 0.8898 (m-40) cc_final: 0.8491 (p0) REVERT: B 2654 MET cc_start: 0.7007 (mtp) cc_final: 0.6587 (mtp) REVERT: B 2668 GLU cc_start: 0.7941 (mt-10) cc_final: 0.7593 (mt-10) REVERT: B 2669 ASP cc_start: 0.8321 (t70) cc_final: 0.7787 (t0) REVERT: B 2675 PHE cc_start: 0.7631 (t80) cc_final: 0.7287 (t80) REVERT: C 49 LYS cc_start: 0.8684 (OUTLIER) cc_final: 0.8429 (tptp) REVERT: C 72 PHE cc_start: 0.7816 (p90) cc_final: 0.7362 (p90) REVERT: C 389 GLU cc_start: 0.5978 (mp0) cc_final: 0.5489 (mp0) REVERT: C 411 HIS cc_start: 0.7171 (t70) cc_final: 0.6851 (t70) REVERT: C 416 PHE cc_start: 0.8376 (t80) cc_final: 0.8019 (t80) REVERT: C 439 GLU cc_start: 0.7954 (tm-30) cc_final: 0.7544 (tm-30) REVERT: C 442 LYS cc_start: 0.7421 (mttt) cc_final: 0.7018 (mmmt) REVERT: C 532 THR cc_start: 0.4213 (OUTLIER) cc_final: 0.2350 (t) REVERT: C 653 LEU cc_start: 0.5327 (OUTLIER) cc_final: 0.4706 (pt) REVERT: C 660 GLU cc_start: 0.7736 (pp20) cc_final: 0.7370 (tt0) REVERT: C 822 MET cc_start: 0.7178 (mmm) cc_final: 0.6747 (mmm) REVERT: C 834 ASP cc_start: 0.7194 (p0) cc_final: 0.6987 (p0) REVERT: C 873 LYS cc_start: 0.7300 (tttt) cc_final: 0.6986 (tttt) REVERT: C 916 CYS cc_start: 0.7921 (OUTLIER) cc_final: 0.6737 (t) REVERT: C 917 ASP cc_start: 0.7472 (OUTLIER) cc_final: 0.7239 (p0) REVERT: C 923 LEU cc_start: 0.5072 (OUTLIER) cc_final: 0.4822 (mm) REVERT: C 1124 ARG cc_start: 0.6713 (mmt180) cc_final: 0.5017 (mmt90) REVERT: C 1210 GLU cc_start: 0.6841 (mp0) cc_final: 0.6557 (mp0) REVERT: C 1279 LEU cc_start: 0.4251 (OUTLIER) cc_final: 0.3777 (mt) REVERT: C 1426 MET cc_start: 0.6043 (mmt) cc_final: 0.5782 (mmt) REVERT: C 1522 ARG cc_start: 0.7532 (ttp80) cc_final: 0.7169 (ttp80) REVERT: C 1690 MET cc_start: 0.1783 (tpp) cc_final: 0.0951 (tpp) REVERT: C 1709 GLN cc_start: 0.6786 (mp10) cc_final: 0.6432 (mp10) REVERT: C 1807 HIS cc_start: 0.7073 (t-90) cc_final: 0.6655 (t-90) REVERT: C 1826 ASN cc_start: 0.7423 (m110) cc_final: 0.7215 (m110) REVERT: C 1828 GLN cc_start: 0.8123 (mt0) cc_final: 0.7826 (tt0) REVERT: C 1920 TYR cc_start: 0.7291 (t80) cc_final: 0.6936 (t80) REVERT: C 1932 HIS cc_start: 0.7101 (OUTLIER) cc_final: 0.6791 (m-70) REVERT: C 1951 PHE cc_start: 0.8142 (t80) cc_final: 0.7687 (t80) REVERT: C 2029 MET cc_start: 0.6528 (mtm) cc_final: 0.6043 (mtm) REVERT: C 2052 ASP cc_start: 0.7687 (t0) cc_final: 0.7354 (t70) REVERT: C 2067 PHE cc_start: 0.8005 (m-80) cc_final: 0.7762 (m-80) REVERT: C 2069 ARG cc_start: 0.7175 (mtp-110) cc_final: 0.6668 (mtp-110) REVERT: C 2225 PHE cc_start: 0.7452 (t80) cc_final: 0.6595 (t80) REVERT: C 2256 MET cc_start: 0.4845 (mmp) cc_final: 0.4442 (mmp) REVERT: C 2291 VAL cc_start: 0.5474 (OUTLIER) cc_final: 0.4940 (t) REVERT: C 2515 THR cc_start: 0.7959 (t) cc_final: 0.7374 (p) REVERT: C 2534 ARG cc_start: 0.7894 (ptm-80) cc_final: 0.7497 (ptm-80) REVERT: C 2536 LEU cc_start: 0.8275 (mm) cc_final: 0.7999 (mm) REVERT: C 2564 ASN cc_start: 0.5018 (OUTLIER) cc_final: 0.3718 (p0) REVERT: C 2572 ASP cc_start: 0.7508 (OUTLIER) cc_final: 0.7200 (p0) REVERT: C 2575 MET cc_start: 0.7637 (tpt) cc_final: 0.7330 (tpt) REVERT: C 2598 MET cc_start: -0.0683 (OUTLIER) cc_final: -0.1331 (ptt) REVERT: C 2654 MET cc_start: 0.6024 (mtp) cc_final: 0.5716 (mtp) REVERT: C 2675 PHE cc_start: 0.7700 (t80) cc_final: 0.7395 (t80) REVERT: C 2723 MET cc_start: 0.5637 (mmm) cc_final: 0.5361 (mmm) REVERT: D 15 GLU cc_start: 0.7725 (mp0) cc_final: 0.7507 (mp0) REVERT: D 20 ASP cc_start: 0.7693 (m-30) cc_final: 0.7386 (m-30) REVERT: D 27 GLU cc_start: 0.7679 (tm-30) cc_final: 0.6657 (tm-30) REVERT: D 31 LYS cc_start: 0.8247 (mttt) cc_final: 0.7772 (mttt) REVERT: D 49 LYS cc_start: 0.7076 (OUTLIER) cc_final: 0.5330 (tttp) REVERT: D 70 ILE cc_start: 0.7710 (tp) cc_final: 0.7448 (mm) REVERT: D 390 LEU cc_start: 0.8472 (OUTLIER) cc_final: 0.8116 (tt) REVERT: D 422 GLU cc_start: 0.7115 (pm20) cc_final: 0.6813 (pm20) REVERT: D 475 SER cc_start: 0.7958 (p) cc_final: 0.7643 (m) REVERT: D 482 TYR cc_start: 0.6875 (p90) cc_final: 0.6486 (p90) REVERT: D 505 MET cc_start: 0.8183 (ptm) cc_final: 0.7928 (ptt) REVERT: D 543 HIS cc_start: 0.4827 (OUTLIER) cc_final: 0.1748 (t-90) REVERT: D 650 GLN cc_start: 0.6621 (OUTLIER) cc_final: 0.4728 (pm20) REVERT: D 747 LEU cc_start: 0.8161 (mm) cc_final: 0.7879 (mm) REVERT: D 773 LEU cc_start: 0.3573 (OUTLIER) cc_final: 0.3097 (mt) REVERT: D 813 ARG cc_start: 0.4992 (OUTLIER) cc_final: 0.4469 (ttp-170) REVERT: D 834 ASP cc_start: 0.5782 (OUTLIER) cc_final: 0.5345 (t0) REVERT: D 872 GLU cc_start: 0.4588 (OUTLIER) cc_final: 0.4211 (mp0) REVERT: D 911 PHE cc_start: 0.7629 (OUTLIER) cc_final: 0.6600 (t80) REVERT: D 1077 GLU cc_start: 0.6730 (mt-10) cc_final: 0.6525 (mt-10) REVERT: D 1088 ILE cc_start: 0.7218 (OUTLIER) cc_final: 0.6906 (mm) REVERT: D 1124 ARG cc_start: 0.7070 (ttm170) cc_final: 0.6695 (ttm170) REVERT: D 1187 GLU cc_start: 0.7197 (OUTLIER) cc_final: 0.5346 (pm20) REVERT: D 1222 LYS cc_start: 0.7771 (tmtt) cc_final: 0.7515 (tmtt) REVERT: D 1235 TRP cc_start: 0.8056 (p-90) cc_final: 0.7522 (p-90) REVERT: D 1241 LYS cc_start: 0.7864 (mtmm) cc_final: 0.7624 (mtmm) REVERT: D 1244 ILE cc_start: 0.6707 (OUTLIER) cc_final: 0.6099 (mm) REVERT: D 1314 MET cc_start: 0.4814 (ttt) cc_final: 0.4445 (ttt) REVERT: D 1320 GLU cc_start: 0.7415 (pm20) cc_final: 0.7001 (pm20) REVERT: D 1330 GLU cc_start: 0.6966 (OUTLIER) cc_final: 0.5672 (tm-30) REVERT: D 1366 GLU cc_start: 0.5701 (tt0) cc_final: 0.5268 (tt0) REVERT: D 1371 LEU cc_start: 0.8311 (mt) cc_final: 0.8081 (tp) REVERT: D 1381 ASP cc_start: 0.6469 (m-30) cc_final: 0.6030 (m-30) REVERT: D 1412 LYS cc_start: 0.7578 (mmmt) cc_final: 0.7376 (mmmt) REVERT: D 1480 GLU cc_start: 0.6919 (tm-30) cc_final: 0.6619 (tm-30) REVERT: D 1511 GLU cc_start: 0.7095 (tm-30) cc_final: 0.6800 (tm-30) REVERT: D 1690 MET cc_start: -0.0137 (mpp) cc_final: -0.0462 (mpp) REVERT: D 1709 GLN cc_start: 0.8300 (mp10) cc_final: 0.8086 (mp10) REVERT: D 1846 MET cc_start: 0.7018 (tpp) cc_final: 0.6695 (mmt) REVERT: D 1952 GLN cc_start: 0.7486 (tp40) cc_final: 0.7196 (tp40) REVERT: D 2028 SER cc_start: 0.5833 (OUTLIER) cc_final: 0.5023 (p) REVERT: D 2041 GLU cc_start: 0.7316 (mp0) cc_final: 0.7013 (mp0) REVERT: D 2180 ILE cc_start: 0.7496 (mt) cc_final: 0.7277 (mt) REVERT: D 2184 MET cc_start: 0.7912 (tmm) cc_final: 0.7609 (tmm) REVERT: D 2193 LEU cc_start: 0.7538 (mt) cc_final: 0.7220 (mt) REVERT: D 2239 ASP cc_start: 0.8088 (m-30) cc_final: 0.7854 (m-30) REVERT: D 2525 ARG cc_start: 0.8886 (tpp80) cc_final: 0.8556 (mmt90) REVERT: D 2539 CYS cc_start: 0.6502 (OUTLIER) cc_final: 0.6284 (p) REVERT: D 2551 ASN cc_start: 0.4957 (OUTLIER) cc_final: 0.4591 (m110) REVERT: D 2552 ARG cc_start: 0.6766 (ttt-90) cc_final: 0.6084 (ttt-90) REVERT: D 2558 LEU cc_start: 0.8678 (OUTLIER) cc_final: 0.8395 (tt) REVERT: D 2579 LEU cc_start: 0.7755 (OUTLIER) cc_final: 0.7380 (mt) REVERT: D 2654 MET cc_start: 0.8023 (mtp) cc_final: 0.7486 (mtp) REVERT: D 2723 MET cc_start: 0.7313 (tpp) cc_final: 0.6831 (tpp) outliers start: 304 outliers final: 216 residues processed: 1348 average time/residue: 0.5597 time to fit residues: 1249.7482 Evaluate side-chains 1408 residues out of total 6244 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 269 poor density : 1139 time to evaluate : 4.662 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 PHE Chi-restraints excluded: chain A residue 8 VAL Chi-restraints excluded: chain A residue 9 HIS Chi-restraints excluded: chain A residue 29 LEU Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 73 SER Chi-restraints excluded: chain A residue 74 VAL Chi-restraints excluded: chain A residue 377 LEU Chi-restraints excluded: chain A residue 411 HIS Chi-restraints excluded: chain A residue 436 VAL Chi-restraints excluded: chain A residue 461 THR Chi-restraints excluded: chain A residue 472 ARG Chi-restraints excluded: chain A residue 476 LEU Chi-restraints excluded: chain A residue 541 LEU Chi-restraints excluded: chain A residue 650 GLN Chi-restraints excluded: chain A residue 671 LEU Chi-restraints excluded: chain A residue 783 ASN Chi-restraints excluded: chain A residue 789 ILE Chi-restraints excluded: chain A residue 803 THR Chi-restraints excluded: chain A residue 819 ILE Chi-restraints excluded: chain A residue 836 LEU Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 854 LEU Chi-restraints excluded: chain A residue 872 GLU Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 908 LEU Chi-restraints excluded: chain A residue 915 ARG Chi-restraints excluded: chain A residue 1089 LEU Chi-restraints excluded: chain A residue 1153 VAL Chi-restraints excluded: chain A residue 1233 ASP Chi-restraints excluded: chain A residue 1238 CYS Chi-restraints excluded: chain A residue 1262 THR Chi-restraints excluded: chain A residue 1267 LEU Chi-restraints excluded: chain A residue 1333 LEU Chi-restraints excluded: chain A residue 1396 LEU Chi-restraints excluded: chain A residue 1441 VAL Chi-restraints excluded: chain A residue 1490 ILE Chi-restraints excluded: chain A residue 1519 LEU Chi-restraints excluded: chain A residue 1715 GLN Chi-restraints excluded: chain A residue 1779 THR Chi-restraints excluded: chain A residue 1820 THR Chi-restraints excluded: chain A residue 1823 ASP Chi-restraints excluded: chain A residue 1846 MET Chi-restraints excluded: chain A residue 1932 HIS Chi-restraints excluded: chain A residue 1939 LEU Chi-restraints excluded: chain A residue 2041 GLU Chi-restraints excluded: chain A residue 2042 VAL Chi-restraints excluded: chain A residue 2048 ILE Chi-restraints excluded: chain A residue 2093 ASN Chi-restraints excluded: chain A residue 2095 LEU Chi-restraints excluded: chain A residue 2166 LEU Chi-restraints excluded: chain A residue 2224 LYS Chi-restraints excluded: chain A residue 2269 THR Chi-restraints excluded: chain A residue 2541 LEU Chi-restraints excluded: chain A residue 2548 ILE Chi-restraints excluded: chain A residue 2592 ASP Chi-restraints excluded: chain A residue 2623 ASN Chi-restraints excluded: chain A residue 2661 VAL Chi-restraints excluded: chain A residue 2664 LYS Chi-restraints excluded: chain A residue 2686 ASN Chi-restraints excluded: chain A residue 2721 MET Chi-restraints excluded: chain A residue 2746 PHE Chi-restraints excluded: chain A residue 2752 ILE Chi-restraints excluded: chain A residue 2766 ASN Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 9 HIS Chi-restraints excluded: chain B residue 11 LEU Chi-restraints excluded: chain B residue 75 GLN Chi-restraints excluded: chain B residue 377 LEU Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 473 ILE Chi-restraints excluded: chain B residue 476 LEU Chi-restraints excluded: chain B residue 481 LEU Chi-restraints excluded: chain B residue 501 GLN Chi-restraints excluded: chain B residue 503 LYS Chi-restraints excluded: chain B residue 507 GLU Chi-restraints excluded: chain B residue 525 MET Chi-restraints excluded: chain B residue 532 THR Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 542 TYR Chi-restraints excluded: chain B residue 560 VAL Chi-restraints excluded: chain B residue 561 LEU Chi-restraints excluded: chain B residue 563 GLU Chi-restraints excluded: chain B residue 678 VAL Chi-restraints excluded: chain B residue 756 VAL Chi-restraints excluded: chain B residue 844 LEU Chi-restraints excluded: chain B residue 875 THR Chi-restraints excluded: chain B residue 881 LEU Chi-restraints excluded: chain B residue 892 LEU Chi-restraints excluded: chain B residue 1089 LEU Chi-restraints excluded: chain B residue 1153 VAL Chi-restraints excluded: chain B residue 1161 SER Chi-restraints excluded: chain B residue 1164 ASN Chi-restraints excluded: chain B residue 1189 ILE Chi-restraints excluded: chain B residue 1229 THR Chi-restraints excluded: chain B residue 1231 TYR Chi-restraints excluded: chain B residue 1243 LEU Chi-restraints excluded: chain B residue 1255 LEU Chi-restraints excluded: chain B residue 1262 THR Chi-restraints excluded: chain B residue 1267 LEU Chi-restraints excluded: chain B residue 1287 THR Chi-restraints excluded: chain B residue 1323 ARG Chi-restraints excluded: chain B residue 1330 GLU Chi-restraints excluded: chain B residue 1363 LEU Chi-restraints excluded: chain B residue 1375 SER Chi-restraints excluded: chain B residue 1402 LEU Chi-restraints excluded: chain B residue 1438 ILE Chi-restraints excluded: chain B residue 1473 GLU Chi-restraints excluded: chain B residue 1480 GLU Chi-restraints excluded: chain B residue 1504 ILE Chi-restraints excluded: chain B residue 1801 LEU Chi-restraints excluded: chain B residue 1806 ASN Chi-restraints excluded: chain B residue 1838 THR Chi-restraints excluded: chain B residue 1872 LEU Chi-restraints excluded: chain B residue 1924 LEU Chi-restraints excluded: chain B residue 1961 MET Chi-restraints excluded: chain B residue 2030 THR Chi-restraints excluded: chain B residue 2035 ILE Chi-restraints excluded: chain B residue 2044 LEU Chi-restraints excluded: chain B residue 2057 LEU Chi-restraints excluded: chain B residue 2066 LEU Chi-restraints excluded: chain B residue 2086 MET Chi-restraints excluded: chain B residue 2090 VAL Chi-restraints excluded: chain B residue 2101 LYS Chi-restraints excluded: chain B residue 2166 LEU Chi-restraints excluded: chain B residue 2167 THR Chi-restraints excluded: chain B residue 2175 PHE Chi-restraints excluded: chain B residue 2224 LYS Chi-restraints excluded: chain B residue 2242 LEU Chi-restraints excluded: chain B residue 2295 PHE Chi-restraints excluded: chain B residue 2522 THR Chi-restraints excluded: chain B residue 2539 CYS Chi-restraints excluded: chain B residue 2563 VAL Chi-restraints excluded: chain B residue 2564 ASN Chi-restraints excluded: chain B residue 2582 LEU Chi-restraints excluded: chain B residue 2649 GLN Chi-restraints excluded: chain B residue 2677 LEU Chi-restraints excluded: chain B residue 2682 CYS Chi-restraints excluded: chain B residue 2687 VAL Chi-restraints excluded: chain B residue 2693 PHE Chi-restraints excluded: chain C residue 9 HIS Chi-restraints excluded: chain C residue 49 LYS Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 410 HIS Chi-restraints excluded: chain C residue 493 TRP Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 532 THR Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 653 LEU Chi-restraints excluded: chain C residue 685 THR Chi-restraints excluded: chain C residue 705 LEU Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 747 LEU Chi-restraints excluded: chain C residue 750 ASN Chi-restraints excluded: chain C residue 799 VAL Chi-restraints excluded: chain C residue 836 LEU Chi-restraints excluded: chain C residue 841 ILE Chi-restraints excluded: chain C residue 846 MET Chi-restraints excluded: chain C residue 851 LEU Chi-restraints excluded: chain C residue 881 LEU Chi-restraints excluded: chain C residue 916 CYS Chi-restraints excluded: chain C residue 917 ASP Chi-restraints excluded: chain C residue 923 LEU Chi-restraints excluded: chain C residue 1138 LYS Chi-restraints excluded: chain C residue 1209 THR Chi-restraints excluded: chain C residue 1234 CYS Chi-restraints excluded: chain C residue 1279 LEU Chi-restraints excluded: chain C residue 1320 GLU Chi-restraints excluded: chain C residue 1327 LEU Chi-restraints excluded: chain C residue 1337 ASN Chi-restraints excluded: chain C residue 1339 LEU Chi-restraints excluded: chain C residue 1438 ILE Chi-restraints excluded: chain C residue 1480 GLU Chi-restraints excluded: chain C residue 1698 THR Chi-restraints excluded: chain C residue 1714 MET Chi-restraints excluded: chain C residue 1819 LEU Chi-restraints excluded: chain C residue 1838 THR Chi-restraints excluded: chain C residue 1929 ASN Chi-restraints excluded: chain C residue 1932 HIS Chi-restraints excluded: chain C residue 1936 LEU Chi-restraints excluded: chain C residue 1941 VAL Chi-restraints excluded: chain C residue 1943 SER Chi-restraints excluded: chain C residue 1959 LYS Chi-restraints excluded: chain C residue 1962 ASN Chi-restraints excluded: chain C residue 2028 SER Chi-restraints excluded: chain C residue 2035 ILE Chi-restraints excluded: chain C residue 2097 VAL Chi-restraints excluded: chain C residue 2098 LEU Chi-restraints excluded: chain C residue 2203 ASP Chi-restraints excluded: chain C residue 2291 VAL Chi-restraints excluded: chain C residue 2543 ASN Chi-restraints excluded: chain C residue 2548 ILE Chi-restraints excluded: chain C residue 2564 ASN Chi-restraints excluded: chain C residue 2572 ASP Chi-restraints excluded: chain C residue 2598 MET Chi-restraints excluded: chain C residue 2661 VAL Chi-restraints excluded: chain C residue 2686 ASN Chi-restraints excluded: chain C residue 2689 MET Chi-restraints excluded: chain D residue 8 VAL Chi-restraints excluded: chain D residue 49 LYS Chi-restraints excluded: chain D residue 75 GLN Chi-restraints excluded: chain D residue 354 VAL Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 395 TRP Chi-restraints excluded: chain D residue 401 TYR Chi-restraints excluded: chain D residue 512 LYS Chi-restraints excluded: chain D residue 534 VAL Chi-restraints excluded: chain D residue 543 HIS Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 563 GLU Chi-restraints excluded: chain D residue 568 MET Chi-restraints excluded: chain D residue 650 GLN Chi-restraints excluded: chain D residue 651 TRP Chi-restraints excluded: chain D residue 705 LEU Chi-restraints excluded: chain D residue 727 VAL Chi-restraints excluded: chain D residue 773 LEU Chi-restraints excluded: chain D residue 799 VAL Chi-restraints excluded: chain D residue 813 ARG Chi-restraints excluded: chain D residue 834 ASP Chi-restraints excluded: chain D residue 872 GLU Chi-restraints excluded: chain D residue 877 MET Chi-restraints excluded: chain D residue 911 PHE Chi-restraints excluded: chain D residue 912 ILE Chi-restraints excluded: chain D residue 917 ASP Chi-restraints excluded: chain D residue 1088 ILE Chi-restraints excluded: chain D residue 1098 LEU Chi-restraints excluded: chain D residue 1153 VAL Chi-restraints excluded: chain D residue 1161 SER Chi-restraints excluded: chain D residue 1182 THR Chi-restraints excluded: chain D residue 1187 GLU Chi-restraints excluded: chain D residue 1189 ILE Chi-restraints excluded: chain D residue 1211 CYS Chi-restraints excluded: chain D residue 1214 VAL Chi-restraints excluded: chain D residue 1231 TYR Chi-restraints excluded: chain D residue 1242 THR Chi-restraints excluded: chain D residue 1244 ILE Chi-restraints excluded: chain D residue 1267 LEU Chi-restraints excluded: chain D residue 1274 HIS Chi-restraints excluded: chain D residue 1330 GLU Chi-restraints excluded: chain D residue 1392 THR Chi-restraints excluded: chain D residue 1396 LEU Chi-restraints excluded: chain D residue 1410 GLN Chi-restraints excluded: chain D residue 1488 MET Chi-restraints excluded: chain D residue 1714 MET Chi-restraints excluded: chain D residue 1817 VAL Chi-restraints excluded: chain D residue 1818 LYS Chi-restraints excluded: chain D residue 1836 ILE Chi-restraints excluded: chain D residue 1869 ASN Chi-restraints excluded: chain D residue 1911 MET Chi-restraints excluded: chain D residue 1924 LEU Chi-restraints excluded: chain D residue 1961 MET Chi-restraints excluded: chain D residue 2028 SER Chi-restraints excluded: chain D residue 2029 MET Chi-restraints excluded: chain D residue 2030 THR Chi-restraints excluded: chain D residue 2058 GLN Chi-restraints excluded: chain D residue 2086 MET Chi-restraints excluded: chain D residue 2089 THR Chi-restraints excluded: chain D residue 2090 VAL Chi-restraints excluded: chain D residue 2185 LEU Chi-restraints excluded: chain D residue 2203 ASP Chi-restraints excluded: chain D residue 2229 MET Chi-restraints excluded: chain D residue 2249 ASP Chi-restraints excluded: chain D residue 2307 GLU Chi-restraints excluded: chain D residue 2539 CYS Chi-restraints excluded: chain D residue 2551 ASN Chi-restraints excluded: chain D residue 2558 LEU Chi-restraints excluded: chain D residue 2579 LEU Chi-restraints excluded: chain D residue 2746 PHE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 708 random chunks: chunk 422 optimal weight: 2.9990 chunk 272 optimal weight: 3.9990 chunk 407 optimal weight: 3.9990 chunk 205 optimal weight: 3.9990 chunk 134 optimal weight: 0.7980 chunk 132 optimal weight: 4.9990 chunk 433 optimal weight: 0.8980 chunk 464 optimal weight: 0.1980 chunk 337 optimal weight: 0.0970 chunk 63 optimal weight: 0.9990 chunk 536 optimal weight: 0.0980 overall best weight: 0.4178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 750 ASN ** A 914 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1826 ASN ** A2680 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 411 HIS ** B 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 806 GLN ** B 897 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1274 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1870 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2172 GLN B2253 GLN ** C 477 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 794 GLN ** C 849 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1410 GLN D2542 GLN D2551 ASN ** D2566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2680 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D2686 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6450 moved from start: 0.2083 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.075 56844 Z= 0.178 Angle : 0.632 15.134 77040 Z= 0.309 Chirality : 0.041 0.281 8700 Planarity : 0.004 0.069 9992 Dihedral : 6.433 84.699 7808 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 16.47 Ramachandran Plot: Outliers : 0.14 % Allowed : 5.65 % Favored : 94.21 % Rotamer: Outliers : 4.36 % Allowed : 19.97 % Favored : 75.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.16 (0.10), residues: 7012 helix: 0.96 (0.10), residues: 2817 sheet: -0.33 (0.22), residues: 602 loop : -0.92 (0.11), residues: 3593 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.002 TRP C 651 HIS 0.007 0.001 HIS A 879 PHE 0.040 0.001 PHE C1951 TYR 0.028 0.001 TYR C 820 ARG 0.009 0.000 ARG C 889 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1430 residues out of total 6244 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 272 poor density : 1158 time to evaluate : 4.702 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: A 20 ASP cc_start: 0.6973 (m-30) cc_final: 0.6621 (m-30) REVERT: A 476 LEU cc_start: 0.6711 (OUTLIER) cc_final: 0.6246 (mt) REVERT: A 489 ASN cc_start: 0.8021 (t0) cc_final: 0.7670 (t0) REVERT: A 525 MET cc_start: 0.7795 (tpp) cc_final: 0.7562 (tmm) REVERT: A 568 MET cc_start: 0.7208 (tpt) cc_final: 0.6923 (tpt) REVERT: A 650 GLN cc_start: 0.4687 (OUTLIER) cc_final: 0.4337 (tm130) REVERT: A 669 LYS cc_start: 0.7219 (tptt) cc_final: 0.6929 (tptt) REVERT: A 736 LYS cc_start: 0.6863 (tptp) cc_final: 0.6624 (tptp) REVERT: A 754 LYS cc_start: 0.7503 (mptt) cc_final: 0.6372 (mtmt) REVERT: A 772 ASP cc_start: 0.8094 (t0) cc_final: 0.7822 (t0) REVERT: A 795 ASN cc_start: 0.7641 (t0) cc_final: 0.7415 (t0) REVERT: A 812 LEU cc_start: 0.7364 (mt) cc_final: 0.7094 (mm) REVERT: A 895 LEU cc_start: 0.7192 (OUTLIER) cc_final: 0.6805 (mp) REVERT: A 914 HIS cc_start: 0.6847 (m90) cc_final: 0.6617 (m90) REVERT: A 915 ARG cc_start: 0.6666 (OUTLIER) cc_final: 0.6272 (mmm160) REVERT: A 930 CYS cc_start: 0.6772 (t) cc_final: 0.6505 (t) REVERT: A 1089 LEU cc_start: 0.7990 (OUTLIER) cc_final: 0.7714 (mm) REVERT: A 1090 LYS cc_start: 0.8195 (tptp) cc_final: 0.7882 (tptp) REVERT: A 1124 ARG cc_start: 0.6960 (mmt-90) cc_final: 0.6332 (mmt-90) REVERT: A 1233 ASP cc_start: 0.7179 (OUTLIER) cc_final: 0.6384 (p0) REVERT: A 1236 GLU cc_start: 0.7369 (pp20) cc_final: 0.6915 (pp20) REVERT: A 1319 LEU cc_start: 0.8431 (mm) cc_final: 0.8079 (pp) REVERT: A 1320 GLU cc_start: 0.8026 (tt0) cc_final: 0.7784 (tt0) REVERT: A 1342 MET cc_start: 0.7641 (tpp) cc_final: 0.7403 (tpt) REVERT: A 1359 ARG cc_start: 0.7692 (ptp90) cc_final: 0.7456 (ptp90) REVERT: A 1381 ASP cc_start: 0.6381 (m-30) cc_final: 0.5916 (m-30) REVERT: A 1386 CYS cc_start: 0.6849 (m) cc_final: 0.6601 (m) REVERT: A 1398 LEU cc_start: 0.6887 (tp) cc_final: 0.6685 (tp) REVERT: A 1426 MET cc_start: 0.6817 (mmt) cc_final: 0.6490 (mmt) REVERT: A 1476 CYS cc_start: 0.7648 (m) cc_final: 0.7284 (m) REVERT: A 1507 MET cc_start: 0.6533 (mmm) cc_final: 0.6324 (mmm) REVERT: A 1712 ARG cc_start: 0.7567 (tpt-90) cc_final: 0.7198 (tpt-90) REVERT: A 1804 LYS cc_start: 0.7842 (tptp) cc_final: 0.7214 (tptp) REVERT: A 1818 LYS cc_start: 0.6831 (ptpp) cc_final: 0.6550 (ptpp) REVERT: A 1822 GLN cc_start: 0.7625 (tp-100) cc_final: 0.7141 (tp40) REVERT: A 1823 ASP cc_start: 0.6551 (OUTLIER) cc_final: 0.6134 (m-30) REVERT: A 1826 ASN cc_start: 0.7848 (m-40) cc_final: 0.7415 (m-40) REVERT: A 1830 TYR cc_start: 0.7915 (t80) cc_final: 0.7658 (t80) REVERT: A 1952 GLN cc_start: 0.8319 (OUTLIER) cc_final: 0.8098 (tt0) REVERT: A 2048 ILE cc_start: 0.7391 (OUTLIER) cc_final: 0.6813 (mt) REVERT: A 2094 CYS cc_start: 0.8024 (m) cc_final: 0.7595 (m) REVERT: A 2096 GLU cc_start: 0.7291 (tp30) cc_final: 0.6916 (tp30) REVERT: A 2178 MET cc_start: 0.6063 (pmm) cc_final: 0.5435 (pmm) REVERT: A 2183 ASP cc_start: 0.7799 (m-30) cc_final: 0.7585 (m-30) REVERT: A 2186 LEU cc_start: 0.8586 (mt) cc_final: 0.8374 (mt) REVERT: A 2207 GLU cc_start: 0.7916 (mp0) cc_final: 0.7290 (mp0) REVERT: A 2256 MET cc_start: 0.7575 (mmt) cc_final: 0.7252 (mmp) REVERT: A 2272 MET cc_start: 0.5756 (tpt) cc_final: 0.5544 (tpt) REVERT: A 2507 GLN cc_start: 0.7033 (mt0) cc_final: 0.6383 (tt0) REVERT: A 2513 PHE cc_start: 0.7006 (m-80) cc_final: 0.6457 (m-80) REVERT: A 2530 ARG cc_start: 0.7982 (ttm-80) cc_final: 0.7659 (tpp80) REVERT: A 2541 LEU cc_start: 0.8383 (OUTLIER) cc_final: 0.8176 (mp) REVERT: A 2633 GLU cc_start: 0.7876 (tp30) cc_final: 0.7317 (tp30) REVERT: A 2643 MET cc_start: 0.8097 (mpp) cc_final: 0.6910 (mpp) REVERT: A 2721 MET cc_start: 0.8060 (ptp) cc_final: 0.7044 (ptp) REVERT: A 2733 TRP cc_start: 0.6963 (m100) cc_final: 0.6263 (m100) REVERT: A 2749 MET cc_start: 0.7595 (tpp) cc_final: 0.7317 (tpp) REVERT: A 2771 ARG cc_start: 0.8018 (ttm170) cc_final: 0.7736 (ttm170) REVERT: A 2784 LYS cc_start: 0.8484 (pttm) cc_final: 0.8239 (pttm) REVERT: B 21 ARG cc_start: 0.7912 (mmt-90) cc_final: 0.7657 (mmm160) REVERT: B 363 TRP cc_start: 0.6505 (t60) cc_final: 0.6210 (t60) REVERT: B 377 LEU cc_start: 0.3669 (OUTLIER) cc_final: 0.2860 (mt) REVERT: B 390 LEU cc_start: 0.7720 (OUTLIER) cc_final: 0.7198 (tt) REVERT: B 394 LYS cc_start: 0.7548 (mtmm) cc_final: 0.7192 (mtmm) REVERT: B 442 LYS cc_start: 0.6998 (mttt) cc_final: 0.6719 (mttp) REVERT: B 476 LEU cc_start: 0.7990 (OUTLIER) cc_final: 0.7762 (mp) REVERT: B 501 GLN cc_start: 0.8617 (OUTLIER) cc_final: 0.7654 (pm20) REVERT: B 507 GLU cc_start: 0.7577 (OUTLIER) cc_final: 0.7134 (mm-30) REVERT: B 542 TYR cc_start: 0.5970 (OUTLIER) cc_final: 0.5598 (t80) REVERT: B 563 GLU cc_start: 0.6917 (OUTLIER) cc_final: 0.6037 (mp0) REVERT: B 709 ARG cc_start: 0.8052 (mmm-85) cc_final: 0.7830 (mmm-85) REVERT: B 742 GLU cc_start: 0.7746 (tp30) cc_final: 0.7462 (tp30) REVERT: B 745 GLU cc_start: 0.7385 (tm-30) cc_final: 0.7089 (tm-30) REVERT: B 754 LYS cc_start: 0.8086 (mtmm) cc_final: 0.7736 (mtmm) REVERT: B 814 ASP cc_start: 0.6946 (p0) cc_final: 0.6646 (p0) REVERT: B 927 VAL cc_start: 0.7827 (t) cc_final: 0.7570 (p) REVERT: B 1082 LYS cc_start: 0.7465 (mmmt) cc_final: 0.7193 (mmmt) REVERT: B 1087 PHE cc_start: 0.7206 (m-10) cc_final: 0.6968 (m-80) REVERT: B 1134 GLU cc_start: 0.7542 (pp20) cc_final: 0.7115 (pp20) REVERT: B 1176 ASN cc_start: 0.6205 (m110) cc_final: 0.5816 (m-40) REVERT: B 1189 ILE cc_start: 0.7927 (OUTLIER) cc_final: 0.7534 (mm) REVERT: B 1222 LYS cc_start: 0.7288 (mmtm) cc_final: 0.6635 (mmtm) REVERT: B 1253 ASP cc_start: 0.7277 (t0) cc_final: 0.7022 (t0) REVERT: B 1335 ASP cc_start: 0.7925 (t70) cc_final: 0.7263 (t70) REVERT: B 1337 ASN cc_start: 0.8155 (m-40) cc_final: 0.7737 (m-40) REVERT: B 1357 SER cc_start: 0.8551 (m) cc_final: 0.8163 (p) REVERT: B 1385 HIS cc_start: 0.7483 (t70) cc_final: 0.7265 (t-90) REVERT: B 1408 GLU cc_start: 0.7600 (mm-30) cc_final: 0.7059 (mm-30) REVERT: B 1438 ILE cc_start: 0.6596 (OUTLIER) cc_final: 0.6029 (mm) REVERT: B 1440 SER cc_start: 0.7240 (m) cc_final: 0.6476 (t) REVERT: B 1442 GLU cc_start: 0.7516 (tt0) cc_final: 0.7181 (tt0) REVERT: B 1462 ARG cc_start: 0.7088 (mtp85) cc_final: 0.6765 (ttp80) REVERT: B 1690 MET cc_start: 0.1503 (mpt) cc_final: 0.0740 (mpt) REVERT: B 1716 TRP cc_start: 0.8140 (p-90) cc_final: 0.7873 (p-90) REVERT: B 1804 LYS cc_start: 0.8332 (mtpp) cc_final: 0.7966 (mtpp) REVERT: B 1822 GLN cc_start: 0.7578 (tp-100) cc_final: 0.7026 (tp-100) REVERT: B 1828 GLN cc_start: 0.7916 (tp40) cc_final: 0.7526 (tp40) REVERT: B 1832 GLU cc_start: 0.7843 (mm-30) cc_final: 0.7634 (mm-30) REVERT: B 1838 THR cc_start: 0.7750 (OUTLIER) cc_final: 0.7516 (p) REVERT: B 1846 MET cc_start: 0.7528 (mmp) cc_final: 0.6954 (mmp) REVERT: B 1926 ARG cc_start: 0.7432 (mtt180) cc_final: 0.7026 (mmt90) REVERT: B 2027 ASP cc_start: 0.7893 (p0) cc_final: 0.7627 (p0) REVERT: B 2029 MET cc_start: 0.7481 (mtp) cc_final: 0.7066 (mtp) REVERT: B 2044 LEU cc_start: 0.7998 (OUTLIER) cc_final: 0.7721 (tt) REVERT: B 2052 ASP cc_start: 0.7226 (t70) cc_final: 0.7002 (t70) REVERT: B 2063 LYS cc_start: 0.8092 (tttt) cc_final: 0.7767 (tttt) REVERT: B 2066 LEU cc_start: 0.8612 (OUTLIER) cc_final: 0.8371 (tp) REVERT: B 2101 LYS cc_start: 0.5475 (OUTLIER) cc_final: 0.5028 (UNCLASSIFIED) REVERT: B 2102 MET cc_start: 0.6129 (mpp) cc_final: 0.5673 (mpp) REVERT: B 2167 THR cc_start: 0.6906 (OUTLIER) cc_final: 0.6470 (p) REVERT: B 2169 PHE cc_start: 0.8290 (t80) cc_final: 0.7815 (t80) REVERT: B 2229 MET cc_start: 0.7605 (mmp) cc_final: 0.7218 (mmt) REVERT: B 2256 MET cc_start: 0.6787 (ptt) cc_final: 0.6539 (ptt) REVERT: B 2529 PHE cc_start: 0.8233 (m-80) cc_final: 0.7896 (m-80) REVERT: B 2559 LEU cc_start: 0.9056 (mt) cc_final: 0.8755 (mt) REVERT: B 2630 ASN cc_start: 0.8881 (m-40) cc_final: 0.8461 (p0) REVERT: B 2654 MET cc_start: 0.6993 (mtp) cc_final: 0.6573 (mtp) REVERT: B 2668 GLU cc_start: 0.7904 (mt-10) cc_final: 0.7562 (mt-10) REVERT: B 2669 ASP cc_start: 0.8305 (t70) cc_final: 0.7785 (t0) REVERT: B 2675 PHE cc_start: 0.7610 (t80) cc_final: 0.7228 (t80) REVERT: C 72 PHE cc_start: 0.7809 (p90) cc_final: 0.7404 (p90) REVERT: C 385 SER cc_start: 0.8481 (p) cc_final: 0.7716 (p) REVERT: C 389 GLU cc_start: 0.5917 (mp0) cc_final: 0.5594 (mp0) REVERT: C 411 HIS cc_start: 0.6996 (t70) cc_final: 0.6701 (t70) REVERT: C 416 PHE cc_start: 0.8356 (t80) cc_final: 0.7965 (t80) REVERT: C 439 GLU cc_start: 0.7919 (tm-30) cc_final: 0.7505 (tm-30) REVERT: C 532 THR cc_start: 0.4078 (OUTLIER) cc_final: 0.2150 (t) REVERT: C 653 LEU cc_start: 0.5258 (OUTLIER) cc_final: 0.4696 (pt) REVERT: C 660 GLU cc_start: 0.7702 (pp20) cc_final: 0.7211 (tt0) REVERT: C 794 GLN cc_start: 0.7303 (OUTLIER) cc_final: 0.6869 (pm20) REVERT: C 868 ILE cc_start: 0.8359 (mm) cc_final: 0.7889 (tp) REVERT: C 873 LYS cc_start: 0.7268 (tttt) cc_final: 0.6949 (tttt) REVERT: C 916 CYS cc_start: 0.7756 (OUTLIER) cc_final: 0.6485 (t) REVERT: C 917 ASP cc_start: 0.7306 (OUTLIER) cc_final: 0.6989 (p0) REVERT: C 1124 ARG cc_start: 0.6610 (mmt180) cc_final: 0.4644 (mmt180) REVERT: C 1279 LEU cc_start: 0.4159 (OUTLIER) cc_final: 0.3758 (mt) REVERT: C 1374 GLN cc_start: 0.7362 (mm-40) cc_final: 0.6661 (mm-40) REVERT: C 1426 MET cc_start: 0.6002 (mmt) cc_final: 0.5748 (mmt) REVERT: C 1522 ARG cc_start: 0.7469 (ttp80) cc_final: 0.7083 (ttp80) REVERT: C 1690 MET cc_start: 0.1741 (tpp) cc_final: 0.0917 (tpp) REVERT: C 1709 GLN cc_start: 0.6751 (mp10) cc_final: 0.6315 (mp10) REVERT: C 1807 HIS cc_start: 0.7103 (t-90) cc_final: 0.6685 (t-90) REVERT: C 1826 ASN cc_start: 0.7379 (m110) cc_final: 0.7163 (m110) REVERT: C 1828 GLN cc_start: 0.8087 (mt0) cc_final: 0.7873 (tt0) REVERT: C 1920 TYR cc_start: 0.7174 (t80) cc_final: 0.6855 (t80) REVERT: C 1932 HIS cc_start: 0.7071 (OUTLIER) cc_final: 0.6818 (m-70) REVERT: C 1951 PHE cc_start: 0.8110 (t80) cc_final: 0.7723 (t80) REVERT: C 2029 MET cc_start: 0.6434 (mtm) cc_final: 0.5913 (mtm) REVERT: C 2052 ASP cc_start: 0.7688 (t0) cc_final: 0.7390 (t70) REVERT: C 2067 PHE cc_start: 0.7866 (m-80) cc_final: 0.7622 (m-80) REVERT: C 2069 ARG cc_start: 0.7175 (mtp-110) cc_final: 0.6903 (mtp-110) REVERT: C 2192 SER cc_start: 0.7911 (m) cc_final: 0.7635 (p) REVERT: C 2225 PHE cc_start: 0.7218 (t80) cc_final: 0.5860 (t80) REVERT: C 2228 GLU cc_start: 0.7855 (pp20) cc_final: 0.6984 (pp20) REVERT: C 2229 MET cc_start: 0.8280 (ptp) cc_final: 0.8047 (mmt) REVERT: C 2256 MET cc_start: 0.4848 (mmp) cc_final: 0.4443 (mmp) REVERT: C 2291 VAL cc_start: 0.5548 (OUTLIER) cc_final: 0.4973 (t) REVERT: C 2515 THR cc_start: 0.7887 (t) cc_final: 0.7295 (p) REVERT: C 2536 LEU cc_start: 0.8236 (mm) cc_final: 0.7959 (mm) REVERT: C 2564 ASN cc_start: 0.4833 (OUTLIER) cc_final: 0.3588 (p0) REVERT: C 2572 ASP cc_start: 0.7521 (OUTLIER) cc_final: 0.7198 (p0) REVERT: C 2598 MET cc_start: -0.0712 (OUTLIER) cc_final: -0.1388 (ptt) REVERT: C 2654 MET cc_start: 0.6017 (mtp) cc_final: 0.5707 (mtp) REVERT: C 2675 PHE cc_start: 0.7684 (t80) cc_final: 0.7342 (t80) REVERT: C 2723 MET cc_start: 0.5572 (mmm) cc_final: 0.5335 (mmm) REVERT: C 2744 GLU cc_start: 0.7331 (pm20) cc_final: 0.6874 (pm20) REVERT: D 15 GLU cc_start: 0.7719 (mp0) cc_final: 0.7473 (mp0) REVERT: D 20 ASP cc_start: 0.7671 (m-30) cc_final: 0.7359 (m-30) REVERT: D 27 GLU cc_start: 0.7634 (tm-30) cc_final: 0.6596 (tm-30) REVERT: D 31 LYS cc_start: 0.8240 (mttt) cc_final: 0.7789 (mttt) REVERT: D 49 LYS cc_start: 0.6944 (OUTLIER) cc_final: 0.4150 (ptmm) REVERT: D 70 ILE cc_start: 0.7624 (tp) cc_final: 0.7356 (mm) REVERT: D 390 LEU cc_start: 0.8447 (OUTLIER) cc_final: 0.8084 (tt) REVERT: D 422 GLU cc_start: 0.7107 (pm20) cc_final: 0.6816 (pm20) REVERT: D 457 LYS cc_start: 0.7025 (ptpt) cc_final: 0.6530 (ptpp) REVERT: D 475 SER cc_start: 0.7934 (p) cc_final: 0.7608 (m) REVERT: D 482 TYR cc_start: 0.6756 (p90) cc_final: 0.6452 (p90) REVERT: D 505 MET cc_start: 0.8122 (ptm) cc_final: 0.7878 (ptt) REVERT: D 543 HIS cc_start: 0.4408 (OUTLIER) cc_final: 0.1540 (t-90) REVERT: D 650 GLN cc_start: 0.6453 (OUTLIER) cc_final: 0.4718 (pm20) REVERT: D 747 LEU cc_start: 0.8072 (mm) cc_final: 0.7822 (mm) REVERT: D 773 LEU cc_start: 0.3774 (OUTLIER) cc_final: 0.3214 (mt) REVERT: D 813 ARG cc_start: 0.4929 (OUTLIER) cc_final: 0.4566 (ttp-170) REVERT: D 834 ASP cc_start: 0.5699 (OUTLIER) cc_final: 0.5289 (t0) REVERT: D 1077 GLU cc_start: 0.6685 (mt-10) cc_final: 0.6460 (mt-10) REVERT: D 1088 ILE cc_start: 0.7198 (OUTLIER) cc_final: 0.6889 (mm) REVERT: D 1124 ARG cc_start: 0.6990 (ttm170) cc_final: 0.6662 (ttm170) REVERT: D 1150 GLU cc_start: 0.7300 (OUTLIER) cc_final: 0.6989 (tp30) REVERT: D 1222 LYS cc_start: 0.7711 (tmtt) cc_final: 0.7416 (tmtt) REVERT: D 1235 TRP cc_start: 0.7960 (p-90) cc_final: 0.7499 (p-90) REVERT: D 1241 LYS cc_start: 0.7817 (mtmm) cc_final: 0.7578 (mtmm) REVERT: D 1244 ILE cc_start: 0.6620 (OUTLIER) cc_final: 0.6012 (mm) REVERT: D 1314 MET cc_start: 0.4751 (ttt) cc_final: 0.4405 (ttt) REVERT: D 1320 GLU cc_start: 0.7386 (pm20) cc_final: 0.6975 (pm20) REVERT: D 1336 TRP cc_start: 0.7976 (t-100) cc_final: 0.7624 (t60) REVERT: D 1371 LEU cc_start: 0.8278 (mt) cc_final: 0.8042 (tp) REVERT: D 1381 ASP cc_start: 0.6411 (m-30) cc_final: 0.5944 (m-30) REVERT: D 1382 CYS cc_start: 0.7605 (t) cc_final: 0.6623 (m) REVERT: D 1480 GLU cc_start: 0.6838 (OUTLIER) cc_final: 0.6585 (tm-30) REVERT: D 1511 GLU cc_start: 0.7089 (tm-30) cc_final: 0.6786 (tm-30) REVERT: D 1690 MET cc_start: -0.0136 (mpp) cc_final: -0.0460 (mpp) REVERT: D 1709 GLN cc_start: 0.8238 (mp10) cc_final: 0.8038 (mp10) REVERT: D 1955 ILE cc_start: 0.8487 (mm) cc_final: 0.8272 (mt) REVERT: D 2028 SER cc_start: 0.5718 (OUTLIER) cc_final: 0.4928 (p) REVERT: D 2041 GLU cc_start: 0.7306 (mp0) cc_final: 0.7012 (mp0) REVERT: D 2102 MET cc_start: 0.5817 (ppp) cc_final: 0.4823 (ptt) REVERT: D 2180 ILE cc_start: 0.7461 (mt) cc_final: 0.7136 (mt) REVERT: D 2184 MET cc_start: 0.7872 (tmm) cc_final: 0.7671 (tmm) REVERT: D 2193 LEU cc_start: 0.7488 (mt) cc_final: 0.7159 (mt) REVERT: D 2299 ILE cc_start: 0.8581 (pt) cc_final: 0.8257 (mm) REVERT: D 2551 ASN cc_start: 0.5095 (OUTLIER) cc_final: 0.4706 (m110) REVERT: D 2552 ARG cc_start: 0.6866 (ttt-90) cc_final: 0.6190 (ttt-90) REVERT: D 2558 LEU cc_start: 0.8653 (OUTLIER) cc_final: 0.8372 (tt) REVERT: D 2579 LEU cc_start: 0.7737 (OUTLIER) cc_final: 0.7368 (mt) REVERT: D 2654 MET cc_start: 0.7994 (mtp) cc_final: 0.7489 (mtp) REVERT: D 2689 MET cc_start: 0.6965 (mtp) cc_final: 0.6742 (mtp) REVERT: D 2723 MET cc_start: 0.7327 (tpp) cc_final: 0.6852 (tpp) outliers start: 272 outliers final: 178 residues processed: 1338 average time/residue: 0.5573 time to fit residues: 1234.3878 Evaluate side-chains 1363 residues out of total 6244 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 228 poor density : 1135 time to evaluate : 4.694 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 PHE Chi-restraints excluded: chain A residue 29 LEU Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 74 VAL Chi-restraints excluded: chain A residue 377 LEU Chi-restraints excluded: chain A residue 436 VAL Chi-restraints excluded: chain A residue 461 THR Chi-restraints excluded: chain A residue 472 ARG Chi-restraints excluded: chain A residue 476 LEU Chi-restraints excluded: chain A residue 541 LEU Chi-restraints excluded: chain A residue 650 GLN Chi-restraints excluded: chain A residue 750 ASN Chi-restraints excluded: chain A residue 783 ASN Chi-restraints excluded: chain A residue 789 ILE Chi-restraints excluded: chain A residue 803 THR Chi-restraints excluded: chain A residue 819 ILE Chi-restraints excluded: chain A residue 836 LEU Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 872 GLU Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 908 LEU Chi-restraints excluded: chain A residue 915 ARG Chi-restraints excluded: chain A residue 1089 LEU Chi-restraints excluded: chain A residue 1110 ASP Chi-restraints excluded: chain A residue 1153 VAL Chi-restraints excluded: chain A residue 1233 ASP Chi-restraints excluded: chain A residue 1238 CYS Chi-restraints excluded: chain A residue 1267 LEU Chi-restraints excluded: chain A residue 1333 LEU Chi-restraints excluded: chain A residue 1396 LEU Chi-restraints excluded: chain A residue 1441 VAL Chi-restraints excluded: chain A residue 1480 GLU Chi-restraints excluded: chain A residue 1490 ILE Chi-restraints excluded: chain A residue 1519 LEU Chi-restraints excluded: chain A residue 1715 GLN Chi-restraints excluded: chain A residue 1820 THR Chi-restraints excluded: chain A residue 1823 ASP Chi-restraints excluded: chain A residue 1846 MET Chi-restraints excluded: chain A residue 1932 HIS Chi-restraints excluded: chain A residue 1952 GLN Chi-restraints excluded: chain A residue 2041 GLU Chi-restraints excluded: chain A residue 2042 VAL Chi-restraints excluded: chain A residue 2048 ILE Chi-restraints excluded: chain A residue 2093 ASN Chi-restraints excluded: chain A residue 2095 LEU Chi-restraints excluded: chain A residue 2166 LEU Chi-restraints excluded: chain A residue 2224 LYS Chi-restraints excluded: chain A residue 2269 THR Chi-restraints excluded: chain A residue 2541 LEU Chi-restraints excluded: chain A residue 2592 ASP Chi-restraints excluded: chain A residue 2623 ASN Chi-restraints excluded: chain A residue 2664 LYS Chi-restraints excluded: chain A residue 2686 ASN Chi-restraints excluded: chain A residue 2746 PHE Chi-restraints excluded: chain A residue 2752 ILE Chi-restraints excluded: chain A residue 2766 ASN Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 9 HIS Chi-restraints excluded: chain B residue 75 GLN Chi-restraints excluded: chain B residue 377 LEU Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 473 ILE Chi-restraints excluded: chain B residue 476 LEU Chi-restraints excluded: chain B residue 501 GLN Chi-restraints excluded: chain B residue 503 LYS Chi-restraints excluded: chain B residue 507 GLU Chi-restraints excluded: chain B residue 525 MET Chi-restraints excluded: chain B residue 542 TYR Chi-restraints excluded: chain B residue 560 VAL Chi-restraints excluded: chain B residue 561 LEU Chi-restraints excluded: chain B residue 563 GLU Chi-restraints excluded: chain B residue 678 VAL Chi-restraints excluded: chain B residue 806 GLN Chi-restraints excluded: chain B residue 844 LEU Chi-restraints excluded: chain B residue 875 THR Chi-restraints excluded: chain B residue 880 ILE Chi-restraints excluded: chain B residue 912 ILE Chi-restraints excluded: chain B residue 1089 LEU Chi-restraints excluded: chain B residue 1153 VAL Chi-restraints excluded: chain B residue 1161 SER Chi-restraints excluded: chain B residue 1164 ASN Chi-restraints excluded: chain B residue 1189 ILE Chi-restraints excluded: chain B residue 1229 THR Chi-restraints excluded: chain B residue 1231 TYR Chi-restraints excluded: chain B residue 1243 LEU Chi-restraints excluded: chain B residue 1255 LEU Chi-restraints excluded: chain B residue 1262 THR Chi-restraints excluded: chain B residue 1267 LEU Chi-restraints excluded: chain B residue 1287 THR Chi-restraints excluded: chain B residue 1323 ARG Chi-restraints excluded: chain B residue 1375 SER Chi-restraints excluded: chain B residue 1402 LEU Chi-restraints excluded: chain B residue 1438 ILE Chi-restraints excluded: chain B residue 1480 GLU Chi-restraints excluded: chain B residue 1504 ILE Chi-restraints excluded: chain B residue 1806 ASN Chi-restraints excluded: chain B residue 1838 THR Chi-restraints excluded: chain B residue 1872 LEU Chi-restraints excluded: chain B residue 1961 MET Chi-restraints excluded: chain B residue 2030 THR Chi-restraints excluded: chain B residue 2035 ILE Chi-restraints excluded: chain B residue 2044 LEU Chi-restraints excluded: chain B residue 2057 LEU Chi-restraints excluded: chain B residue 2066 LEU Chi-restraints excluded: chain B residue 2101 LYS Chi-restraints excluded: chain B residue 2166 LEU Chi-restraints excluded: chain B residue 2167 THR Chi-restraints excluded: chain B residue 2172 GLN Chi-restraints excluded: chain B residue 2175 PHE Chi-restraints excluded: chain B residue 2224 LYS Chi-restraints excluded: chain B residue 2247 ASP Chi-restraints excluded: chain B residue 2295 PHE Chi-restraints excluded: chain B residue 2539 CYS Chi-restraints excluded: chain B residue 2563 VAL Chi-restraints excluded: chain B residue 2564 ASN Chi-restraints excluded: chain B residue 2649 GLN Chi-restraints excluded: chain B residue 2677 LEU Chi-restraints excluded: chain B residue 2682 CYS Chi-restraints excluded: chain B residue 2722 SER Chi-restraints excluded: chain C residue 9 HIS Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 493 TRP Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 532 THR Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 653 LEU Chi-restraints excluded: chain C residue 656 VAL Chi-restraints excluded: chain C residue 685 THR Chi-restraints excluded: chain C residue 705 LEU Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 747 LEU Chi-restraints excluded: chain C residue 750 ASN Chi-restraints excluded: chain C residue 794 GLN Chi-restraints excluded: chain C residue 799 VAL Chi-restraints excluded: chain C residue 836 LEU Chi-restraints excluded: chain C residue 841 ILE Chi-restraints excluded: chain C residue 881 LEU Chi-restraints excluded: chain C residue 916 CYS Chi-restraints excluded: chain C residue 917 ASP Chi-restraints excluded: chain C residue 1209 THR Chi-restraints excluded: chain C residue 1234 CYS Chi-restraints excluded: chain C residue 1279 LEU Chi-restraints excluded: chain C residue 1320 GLU Chi-restraints excluded: chain C residue 1327 LEU Chi-restraints excluded: chain C residue 1339 LEU Chi-restraints excluded: chain C residue 1438 ILE Chi-restraints excluded: chain C residue 1698 THR Chi-restraints excluded: chain C residue 1819 LEU Chi-restraints excluded: chain C residue 1838 THR Chi-restraints excluded: chain C residue 1932 HIS Chi-restraints excluded: chain C residue 1936 LEU Chi-restraints excluded: chain C residue 1941 VAL Chi-restraints excluded: chain C residue 1959 LYS Chi-restraints excluded: chain C residue 2028 SER Chi-restraints excluded: chain C residue 2035 ILE Chi-restraints excluded: chain C residue 2097 VAL Chi-restraints excluded: chain C residue 2098 LEU Chi-restraints excluded: chain C residue 2203 ASP Chi-restraints excluded: chain C residue 2291 VAL Chi-restraints excluded: chain C residue 2543 ASN Chi-restraints excluded: chain C residue 2548 ILE Chi-restraints excluded: chain C residue 2564 ASN Chi-restraints excluded: chain C residue 2572 ASP Chi-restraints excluded: chain C residue 2598 MET Chi-restraints excluded: chain C residue 2661 VAL Chi-restraints excluded: chain C residue 2689 MET Chi-restraints excluded: chain D residue 8 VAL Chi-restraints excluded: chain D residue 49 LYS Chi-restraints excluded: chain D residue 75 GLN Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 395 TRP Chi-restraints excluded: chain D residue 401 TYR Chi-restraints excluded: chain D residue 512 LYS Chi-restraints excluded: chain D residue 543 HIS Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 563 GLU Chi-restraints excluded: chain D residue 568 MET Chi-restraints excluded: chain D residue 650 GLN Chi-restraints excluded: chain D residue 651 TRP Chi-restraints excluded: chain D residue 727 VAL Chi-restraints excluded: chain D residue 773 LEU Chi-restraints excluded: chain D residue 799 VAL Chi-restraints excluded: chain D residue 813 ARG Chi-restraints excluded: chain D residue 834 ASP Chi-restraints excluded: chain D residue 877 MET Chi-restraints excluded: chain D residue 911 PHE Chi-restraints excluded: chain D residue 912 ILE Chi-restraints excluded: chain D residue 917 ASP Chi-restraints excluded: chain D residue 1088 ILE Chi-restraints excluded: chain D residue 1098 LEU Chi-restraints excluded: chain D residue 1135 THR Chi-restraints excluded: chain D residue 1150 GLU Chi-restraints excluded: chain D residue 1153 VAL Chi-restraints excluded: chain D residue 1161 SER Chi-restraints excluded: chain D residue 1189 ILE Chi-restraints excluded: chain D residue 1211 CYS Chi-restraints excluded: chain D residue 1231 TYR Chi-restraints excluded: chain D residue 1242 THR Chi-restraints excluded: chain D residue 1244 ILE Chi-restraints excluded: chain D residue 1267 LEU Chi-restraints excluded: chain D residue 1274 HIS Chi-restraints excluded: chain D residue 1392 THR Chi-restraints excluded: chain D residue 1396 LEU Chi-restraints excluded: chain D residue 1410 GLN Chi-restraints excluded: chain D residue 1478 VAL Chi-restraints excluded: chain D residue 1480 GLU Chi-restraints excluded: chain D residue 1488 MET Chi-restraints excluded: chain D residue 1714 MET Chi-restraints excluded: chain D residue 1817 VAL Chi-restraints excluded: chain D residue 1818 LYS Chi-restraints excluded: chain D residue 1836 ILE Chi-restraints excluded: chain D residue 1911 MET Chi-restraints excluded: chain D residue 1924 LEU Chi-restraints excluded: chain D residue 1943 SER Chi-restraints excluded: chain D residue 2028 SER Chi-restraints excluded: chain D residue 2030 THR Chi-restraints excluded: chain D residue 2058 GLN Chi-restraints excluded: chain D residue 2086 MET Chi-restraints excluded: chain D residue 2090 VAL Chi-restraints excluded: chain D residue 2203 ASP Chi-restraints excluded: chain D residue 2229 MET Chi-restraints excluded: chain D residue 2249 ASP Chi-restraints excluded: chain D residue 2307 GLU Chi-restraints excluded: chain D residue 2551 ASN Chi-restraints excluded: chain D residue 2558 LEU Chi-restraints excluded: chain D residue 2579 LEU Chi-restraints excluded: chain D residue 2746 PHE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 708 random chunks: chunk 620 optimal weight: 1.9990 chunk 653 optimal weight: 0.6980 chunk 596 optimal weight: 6.9990 chunk 635 optimal weight: 0.0470 chunk 382 optimal weight: 0.8980 chunk 277 optimal weight: 0.0070 chunk 499 optimal weight: 4.9990 chunk 195 optimal weight: 0.7980 chunk 574 optimal weight: 0.7980 chunk 601 optimal weight: 5.9990 chunk 633 optimal weight: 7.9990 overall best weight: 0.4696 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 914 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1274 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1411 ASN ** A2680 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 782 ASN B 806 GLN ** B 897 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1274 HIS ** B1870 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2253 GLN C 410 HIS ** C 477 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 849 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1274 HIS C1828 GLN C1829 ASN C2564 ASN ** D 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 909 GLN ** D 914 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1410 GLN ** D2060 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D2551 ASN ** D2564 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2680 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6443 moved from start: 0.2204 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.075 56844 Z= 0.180 Angle : 0.646 14.653 77040 Z= 0.316 Chirality : 0.042 0.262 8700 Planarity : 0.004 0.069 9992 Dihedral : 6.224 84.107 7783 Min Nonbonded Distance : 2.118 Molprobity Statistics. All-atom Clashscore : 16.51 Ramachandran Plot: Outliers : 0.14 % Allowed : 5.80 % Favored : 94.05 % Rotamer: Outliers : 4.05 % Allowed : 20.34 % Favored : 75.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.14 (0.10), residues: 7012 helix: 0.97 (0.10), residues: 2821 sheet: -0.26 (0.22), residues: 588 loop : -0.91 (0.11), residues: 3603 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.001 TRP C 651 HIS 0.009 0.001 HIS A1274 PHE 0.041 0.001 PHE C1951 TYR 0.025 0.001 TYR B2634 ARG 0.009 0.000 ARG B2092 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1395 residues out of total 6244 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 253 poor density : 1142 time to evaluate : 4.670 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: A 20 ASP cc_start: 0.6990 (m-30) cc_final: 0.6645 (m-30) REVERT: A 476 LEU cc_start: 0.6728 (OUTLIER) cc_final: 0.6236 (mt) REVERT: A 489 ASN cc_start: 0.7978 (t0) cc_final: 0.7710 (t0) REVERT: A 525 MET cc_start: 0.7797 (tpp) cc_final: 0.7557 (tmm) REVERT: A 568 MET cc_start: 0.7225 (tpt) cc_final: 0.6973 (tpt) REVERT: A 650 GLN cc_start: 0.4649 (OUTLIER) cc_final: 0.4335 (tm130) REVERT: A 669 LYS cc_start: 0.7196 (tptt) cc_final: 0.6936 (tptt) REVERT: A 736 LYS cc_start: 0.6801 (tptp) cc_final: 0.6591 (tptp) REVERT: A 750 ASN cc_start: 0.5650 (OUTLIER) cc_final: 0.2517 (p0) REVERT: A 754 LYS cc_start: 0.7469 (mptt) cc_final: 0.6390 (mtmt) REVERT: A 772 ASP cc_start: 0.8090 (t0) cc_final: 0.7817 (t0) REVERT: A 795 ASN cc_start: 0.7632 (t0) cc_final: 0.7422 (t0) REVERT: A 801 ILE cc_start: 0.8163 (mt) cc_final: 0.7762 (mt) REVERT: A 812 LEU cc_start: 0.7349 (mt) cc_final: 0.7077 (mm) REVERT: A 895 LEU cc_start: 0.7209 (OUTLIER) cc_final: 0.6831 (mp) REVERT: A 914 HIS cc_start: 0.6839 (m90) cc_final: 0.6607 (m90) REVERT: A 915 ARG cc_start: 0.6680 (OUTLIER) cc_final: 0.6316 (mmm160) REVERT: A 930 CYS cc_start: 0.6761 (t) cc_final: 0.6510 (t) REVERT: A 1089 LEU cc_start: 0.7939 (OUTLIER) cc_final: 0.7663 (mm) REVERT: A 1090 LYS cc_start: 0.8197 (tptp) cc_final: 0.7888 (tptp) REVERT: A 1124 ARG cc_start: 0.6961 (mmt-90) cc_final: 0.6687 (mmt-90) REVERT: A 1233 ASP cc_start: 0.7151 (OUTLIER) cc_final: 0.6347 (p0) REVERT: A 1236 GLU cc_start: 0.7364 (pp20) cc_final: 0.6912 (pp20) REVERT: A 1319 LEU cc_start: 0.8435 (mm) cc_final: 0.8085 (pp) REVERT: A 1320 GLU cc_start: 0.8025 (tt0) cc_final: 0.7781 (tt0) REVERT: A 1342 MET cc_start: 0.7641 (tpp) cc_final: 0.7406 (tpt) REVERT: A 1359 ARG cc_start: 0.7693 (ptp90) cc_final: 0.7479 (ptp-110) REVERT: A 1386 CYS cc_start: 0.6881 (m) cc_final: 0.6602 (m) REVERT: A 1398 LEU cc_start: 0.6891 (tp) cc_final: 0.6685 (tp) REVERT: A 1426 MET cc_start: 0.6849 (mmt) cc_final: 0.6493 (mmt) REVERT: A 1476 CYS cc_start: 0.7627 (m) cc_final: 0.7300 (m) REVERT: A 1712 ARG cc_start: 0.7546 (tpt-90) cc_final: 0.7155 (tpt-90) REVERT: A 1818 LYS cc_start: 0.6820 (ptpp) cc_final: 0.6548 (ptpp) REVERT: A 1822 GLN cc_start: 0.7609 (tp-100) cc_final: 0.7402 (tp40) REVERT: A 1823 ASP cc_start: 0.6532 (OUTLIER) cc_final: 0.6298 (m-30) REVERT: A 1826 ASN cc_start: 0.7819 (m-40) cc_final: 0.7606 (m-40) REVERT: A 1830 TYR cc_start: 0.7903 (t80) cc_final: 0.7682 (t80) REVERT: A 1952 GLN cc_start: 0.8274 (OUTLIER) cc_final: 0.8051 (tt0) REVERT: A 2048 ILE cc_start: 0.7393 (OUTLIER) cc_final: 0.6816 (mt) REVERT: A 2094 CYS cc_start: 0.8027 (m) cc_final: 0.7568 (m) REVERT: A 2096 GLU cc_start: 0.7287 (tp30) cc_final: 0.6906 (tp30) REVERT: A 2178 MET cc_start: 0.6046 (pmm) cc_final: 0.5424 (pmm) REVERT: A 2186 LEU cc_start: 0.8568 (mt) cc_final: 0.8359 (mt) REVERT: A 2207 GLU cc_start: 0.7906 (mp0) cc_final: 0.7345 (mp0) REVERT: A 2256 MET cc_start: 0.7583 (mmt) cc_final: 0.7251 (mmp) REVERT: A 2257 ARG cc_start: 0.7831 (mmm160) cc_final: 0.7129 (mmm160) REVERT: A 2272 MET cc_start: 0.5777 (tpt) cc_final: 0.5571 (tpt) REVERT: A 2507 GLN cc_start: 0.7031 (mt0) cc_final: 0.6384 (tt0) REVERT: A 2513 PHE cc_start: 0.7005 (m-80) cc_final: 0.6432 (m-80) REVERT: A 2530 ARG cc_start: 0.7987 (ttm-80) cc_final: 0.7658 (tpp80) REVERT: A 2539 CYS cc_start: 0.7475 (OUTLIER) cc_final: 0.7236 (p) REVERT: A 2541 LEU cc_start: 0.8380 (OUTLIER) cc_final: 0.8064 (tt) REVERT: A 2633 GLU cc_start: 0.7911 (tp30) cc_final: 0.7357 (tp30) REVERT: A 2643 MET cc_start: 0.8127 (mpp) cc_final: 0.6945 (mpp) REVERT: A 2721 MET cc_start: 0.8026 (ptp) cc_final: 0.6968 (ptp) REVERT: A 2733 TRP cc_start: 0.6989 (m100) cc_final: 0.6284 (m100) REVERT: A 2749 MET cc_start: 0.7608 (tpp) cc_final: 0.7328 (tpp) REVERT: A 2771 ARG cc_start: 0.7983 (ttm170) cc_final: 0.7706 (ttm170) REVERT: A 2784 LYS cc_start: 0.8489 (pttm) cc_final: 0.8242 (pttm) REVERT: B 363 TRP cc_start: 0.6508 (t60) cc_final: 0.6205 (t60) REVERT: B 377 LEU cc_start: 0.3641 (OUTLIER) cc_final: 0.2845 (mt) REVERT: B 390 LEU cc_start: 0.7719 (OUTLIER) cc_final: 0.7186 (tt) REVERT: B 442 LYS cc_start: 0.6991 (mttt) cc_final: 0.6764 (mttp) REVERT: B 476 LEU cc_start: 0.7965 (OUTLIER) cc_final: 0.7741 (mp) REVERT: B 501 GLN cc_start: 0.8619 (OUTLIER) cc_final: 0.7627 (pm20) REVERT: B 507 GLU cc_start: 0.7598 (OUTLIER) cc_final: 0.7147 (mm-30) REVERT: B 542 TYR cc_start: 0.5958 (OUTLIER) cc_final: 0.5583 (t80) REVERT: B 563 GLU cc_start: 0.6949 (OUTLIER) cc_final: 0.6046 (mp0) REVERT: B 709 ARG cc_start: 0.8031 (mmm-85) cc_final: 0.7819 (mmm-85) REVERT: B 742 GLU cc_start: 0.7743 (tp30) cc_final: 0.7450 (tp30) REVERT: B 754 LYS cc_start: 0.8092 (mtmm) cc_final: 0.7691 (mtmm) REVERT: B 814 ASP cc_start: 0.6920 (p0) cc_final: 0.6646 (p0) REVERT: B 927 VAL cc_start: 0.7831 (t) cc_final: 0.7590 (p) REVERT: B 1082 LYS cc_start: 0.7449 (mmmt) cc_final: 0.7175 (mmmt) REVERT: B 1087 PHE cc_start: 0.7182 (m-10) cc_final: 0.6954 (m-80) REVERT: B 1134 GLU cc_start: 0.7549 (pp20) cc_final: 0.7127 (pp20) REVERT: B 1176 ASN cc_start: 0.6197 (m110) cc_final: 0.5802 (m-40) REVERT: B 1189 ILE cc_start: 0.7936 (OUTLIER) cc_final: 0.7561 (mm) REVERT: B 1222 LYS cc_start: 0.7254 (mmtm) cc_final: 0.6595 (mmtm) REVERT: B 1253 ASP cc_start: 0.7268 (t0) cc_final: 0.7023 (t0) REVERT: B 1335 ASP cc_start: 0.7910 (t70) cc_final: 0.7240 (t70) REVERT: B 1337 ASN cc_start: 0.8136 (m-40) cc_final: 0.7749 (m-40) REVERT: B 1357 SER cc_start: 0.8569 (m) cc_final: 0.8171 (p) REVERT: B 1385 HIS cc_start: 0.7465 (t70) cc_final: 0.7253 (t-90) REVERT: B 1408 GLU cc_start: 0.7597 (mm-30) cc_final: 0.7134 (tp30) REVERT: B 1438 ILE cc_start: 0.6576 (OUTLIER) cc_final: 0.6005 (mm) REVERT: B 1440 SER cc_start: 0.7295 (m) cc_final: 0.6501 (t) REVERT: B 1442 GLU cc_start: 0.7527 (tt0) cc_final: 0.7165 (tt0) REVERT: B 1462 ARG cc_start: 0.7090 (mtp85) cc_final: 0.6775 (ttp80) REVERT: B 1690 MET cc_start: 0.1510 (mpt) cc_final: 0.1279 (mpt) REVERT: B 1712 ARG cc_start: 0.6486 (tpt-90) cc_final: 0.6222 (tpt-90) REVERT: B 1799 MET cc_start: 0.7993 (tpp) cc_final: 0.7762 (tpt) REVERT: B 1804 LYS cc_start: 0.8325 (mtpp) cc_final: 0.7964 (mtpp) REVERT: B 1822 GLN cc_start: 0.7625 (tp-100) cc_final: 0.7111 (tp-100) REVERT: B 1828 GLN cc_start: 0.7920 (tp40) cc_final: 0.7206 (tp40) REVERT: B 1832 GLU cc_start: 0.7850 (mm-30) cc_final: 0.7619 (mm-30) REVERT: B 1838 THR cc_start: 0.7756 (OUTLIER) cc_final: 0.7538 (p) REVERT: B 1846 MET cc_start: 0.7441 (mmp) cc_final: 0.6852 (mmt) REVERT: B 1925 MET cc_start: 0.7848 (mtm) cc_final: 0.7615 (mtp) REVERT: B 1956 TYR cc_start: 0.7421 (t80) cc_final: 0.7064 (t80) REVERT: B 2027 ASP cc_start: 0.7915 (p0) cc_final: 0.7648 (p0) REVERT: B 2029 MET cc_start: 0.7483 (mtp) cc_final: 0.7056 (mtp) REVERT: B 2052 ASP cc_start: 0.7211 (t70) cc_final: 0.6990 (t70) REVERT: B 2063 LYS cc_start: 0.8112 (tttt) cc_final: 0.7770 (tttt) REVERT: B 2066 LEU cc_start: 0.8571 (OUTLIER) cc_final: 0.8354 (tp) REVERT: B 2102 MET cc_start: 0.6155 (mpp) cc_final: 0.5706 (mpp) REVERT: B 2167 THR cc_start: 0.6917 (OUTLIER) cc_final: 0.6478 (p) REVERT: B 2169 PHE cc_start: 0.8307 (t80) cc_final: 0.7900 (t80) REVERT: B 2229 MET cc_start: 0.7626 (mmp) cc_final: 0.7242 (mmt) REVERT: B 2529 PHE cc_start: 0.8230 (m-80) cc_final: 0.7911 (m-80) REVERT: B 2559 LEU cc_start: 0.9058 (mt) cc_final: 0.8754 (mt) REVERT: B 2630 ASN cc_start: 0.8888 (m-40) cc_final: 0.8455 (p0) REVERT: B 2654 MET cc_start: 0.6989 (mtp) cc_final: 0.6587 (mtp) REVERT: B 2668 GLU cc_start: 0.7914 (mt-10) cc_final: 0.7563 (mt-10) REVERT: B 2669 ASP cc_start: 0.8320 (t70) cc_final: 0.7798 (t0) REVERT: B 2675 PHE cc_start: 0.7610 (t80) cc_final: 0.7221 (t80) REVERT: C 72 PHE cc_start: 0.7816 (p90) cc_final: 0.7400 (p90) REVERT: C 369 THR cc_start: 0.6873 (OUTLIER) cc_final: 0.6630 (p) REVERT: C 385 SER cc_start: 0.8504 (p) cc_final: 0.7769 (p) REVERT: C 389 GLU cc_start: 0.5893 (mp0) cc_final: 0.5529 (mp0) REVERT: C 411 HIS cc_start: 0.6998 (t70) cc_final: 0.6691 (t70) REVERT: C 416 PHE cc_start: 0.8349 (t80) cc_final: 0.7955 (t80) REVERT: C 439 GLU cc_start: 0.7871 (tm-30) cc_final: 0.7395 (tm-30) REVERT: C 442 LYS cc_start: 0.7130 (mtpt) cc_final: 0.6922 (mmtt) REVERT: C 532 THR cc_start: 0.4109 (OUTLIER) cc_final: 0.2177 (t) REVERT: C 653 LEU cc_start: 0.5278 (OUTLIER) cc_final: 0.4784 (pt) REVERT: C 660 GLU cc_start: 0.7693 (pp20) cc_final: 0.7095 (tt0) REVERT: C 819 ILE cc_start: 0.8120 (OUTLIER) cc_final: 0.7865 (tp) REVERT: C 873 LYS cc_start: 0.7263 (tttt) cc_final: 0.6968 (tttt) REVERT: C 916 CYS cc_start: 0.7723 (OUTLIER) cc_final: 0.6436 (t) REVERT: C 917 ASP cc_start: 0.7258 (OUTLIER) cc_final: 0.6936 (p0) REVERT: C 1124 ARG cc_start: 0.6587 (mmt180) cc_final: 0.4603 (mmt180) REVERT: C 1257 ARG cc_start: 0.8055 (mmm-85) cc_final: 0.7383 (tpp80) REVERT: C 1279 LEU cc_start: 0.4166 (OUTLIER) cc_final: 0.3497 (mt) REVERT: C 1371 LEU cc_start: 0.8219 (tp) cc_final: 0.7798 (tp) REVERT: C 1374 GLN cc_start: 0.7356 (mm-40) cc_final: 0.6691 (mm-40) REVERT: C 1426 MET cc_start: 0.6014 (mmt) cc_final: 0.5748 (mmt) REVERT: C 1522 ARG cc_start: 0.7500 (ttp80) cc_final: 0.7115 (ttp80) REVERT: C 1690 MET cc_start: 0.1746 (tpp) cc_final: 0.0916 (tpp) REVERT: C 1709 GLN cc_start: 0.6773 (mp10) cc_final: 0.6307 (mp10) REVERT: C 1807 HIS cc_start: 0.7113 (t-90) cc_final: 0.6696 (t-90) REVERT: C 1826 ASN cc_start: 0.7384 (m110) cc_final: 0.7159 (m110) REVERT: C 1828 GLN cc_start: 0.8059 (OUTLIER) cc_final: 0.7841 (tt0) REVERT: C 1920 TYR cc_start: 0.7162 (t80) cc_final: 0.6829 (t80) REVERT: C 1932 HIS cc_start: 0.7077 (OUTLIER) cc_final: 0.6832 (m-70) REVERT: C 1951 PHE cc_start: 0.8123 (t80) cc_final: 0.7698 (t80) REVERT: C 2029 MET cc_start: 0.6426 (mtm) cc_final: 0.5907 (mtm) REVERT: C 2052 ASP cc_start: 0.7687 (t0) cc_final: 0.7384 (t70) REVERT: C 2067 PHE cc_start: 0.7862 (m-80) cc_final: 0.7660 (m-80) REVERT: C 2069 ARG cc_start: 0.7166 (mtp-110) cc_final: 0.6877 (mtp-110) REVERT: C 2192 SER cc_start: 0.7962 (m) cc_final: 0.7687 (p) REVERT: C 2225 PHE cc_start: 0.7034 (t80) cc_final: 0.6692 (t80) REVERT: C 2230 GLU cc_start: 0.7529 (pt0) cc_final: 0.7111 (pp20) REVERT: C 2256 MET cc_start: 0.4864 (mmp) cc_final: 0.4457 (mmp) REVERT: C 2291 VAL cc_start: 0.5540 (OUTLIER) cc_final: 0.4961 (t) REVERT: C 2515 THR cc_start: 0.7855 (t) cc_final: 0.7239 (p) REVERT: C 2536 LEU cc_start: 0.8228 (mm) cc_final: 0.7950 (mm) REVERT: C 2572 ASP cc_start: 0.7505 (OUTLIER) cc_final: 0.7213 (p0) REVERT: C 2598 MET cc_start: -0.0710 (OUTLIER) cc_final: -0.1353 (ptt) REVERT: C 2654 MET cc_start: 0.6028 (mtp) cc_final: 0.5706 (mtp) REVERT: C 2721 MET cc_start: 0.6781 (ptp) cc_final: 0.6382 (ptt) REVERT: C 2723 MET cc_start: 0.5644 (mmm) cc_final: 0.5371 (mmm) REVERT: D 15 GLU cc_start: 0.7727 (mp0) cc_final: 0.7473 (mp0) REVERT: D 20 ASP cc_start: 0.7663 (m-30) cc_final: 0.7346 (m-30) REVERT: D 27 GLU cc_start: 0.7627 (tm-30) cc_final: 0.7191 (tm-30) REVERT: D 31 LYS cc_start: 0.8235 (mttt) cc_final: 0.7969 (mttt) REVERT: D 49 LYS cc_start: 0.6935 (OUTLIER) cc_final: 0.4145 (ptmm) REVERT: D 70 ILE cc_start: 0.7581 (tp) cc_final: 0.7264 (mm) REVERT: D 363 TRP cc_start: 0.3434 (t-100) cc_final: 0.2001 (t60) REVERT: D 390 LEU cc_start: 0.8439 (OUTLIER) cc_final: 0.8077 (tt) REVERT: D 422 GLU cc_start: 0.7072 (pm20) cc_final: 0.6719 (pm20) REVERT: D 457 LYS cc_start: 0.7038 (ptpt) cc_final: 0.6748 (ptpt) REVERT: D 475 SER cc_start: 0.7938 (p) cc_final: 0.7608 (m) REVERT: D 482 TYR cc_start: 0.6733 (p90) cc_final: 0.6435 (p90) REVERT: D 505 MET cc_start: 0.8083 (ptm) cc_final: 0.7841 (ptt) REVERT: D 543 HIS cc_start: 0.4555 (OUTLIER) cc_final: 0.1804 (t-90) REVERT: D 747 LEU cc_start: 0.8059 (mm) cc_final: 0.7790 (mm) REVERT: D 773 LEU cc_start: 0.3743 (OUTLIER) cc_final: 0.3116 (mt) REVERT: D 813 ARG cc_start: 0.4921 (OUTLIER) cc_final: 0.4585 (ttp-170) REVERT: D 834 ASP cc_start: 0.5708 (OUTLIER) cc_final: 0.5268 (t0) REVERT: D 917 ASP cc_start: 0.7033 (OUTLIER) cc_final: 0.5580 (p0) REVERT: D 1077 GLU cc_start: 0.6653 (mt-10) cc_final: 0.6423 (mt-10) REVERT: D 1088 ILE cc_start: 0.7197 (OUTLIER) cc_final: 0.6893 (mm) REVERT: D 1124 ARG cc_start: 0.6995 (ttm170) cc_final: 0.6724 (mtt180) REVERT: D 1187 GLU cc_start: 0.7180 (OUTLIER) cc_final: 0.5038 (mp0) REVERT: D 1222 LYS cc_start: 0.7701 (tmtt) cc_final: 0.7398 (tmtt) REVERT: D 1235 TRP cc_start: 0.7946 (p-90) cc_final: 0.7492 (p-90) REVERT: D 1241 LYS cc_start: 0.7827 (mtmm) cc_final: 0.7584 (mtmm) REVERT: D 1244 ILE cc_start: 0.6568 (OUTLIER) cc_final: 0.5798 (mm) REVERT: D 1314 MET cc_start: 0.4742 (ttt) cc_final: 0.4433 (ttt) REVERT: D 1320 GLU cc_start: 0.7371 (pm20) cc_final: 0.6972 (pm20) REVERT: D 1336 TRP cc_start: 0.7964 (t-100) cc_final: 0.7605 (t60) REVERT: D 1344 MET cc_start: 0.7193 (mmm) cc_final: 0.6977 (mmm) REVERT: D 1381 ASP cc_start: 0.6357 (m-30) cc_final: 0.5896 (m-30) REVERT: D 1480 GLU cc_start: 0.6828 (OUTLIER) cc_final: 0.6593 (tm-30) REVERT: D 1511 GLU cc_start: 0.7094 (tm-30) cc_final: 0.6819 (tm-30) REVERT: D 1690 MET cc_start: -0.0140 (mpp) cc_final: -0.0463 (mpp) REVERT: D 1955 ILE cc_start: 0.8489 (mm) cc_final: 0.8289 (mt) REVERT: D 2028 SER cc_start: 0.5755 (OUTLIER) cc_final: 0.4890 (p) REVERT: D 2040 PHE cc_start: 0.7269 (m-10) cc_final: 0.7060 (m-10) REVERT: D 2041 GLU cc_start: 0.7290 (mp0) cc_final: 0.7003 (mp0) REVERT: D 2092 ARG cc_start: 0.4441 (OUTLIER) cc_final: 0.4219 (mtm110) REVERT: D 2180 ILE cc_start: 0.7565 (mt) cc_final: 0.7304 (mt) REVERT: D 2184 MET cc_start: 0.7865 (tmm) cc_final: 0.7431 (tmm) REVERT: D 2193 LEU cc_start: 0.7488 (mt) cc_final: 0.7198 (mt) REVERT: D 2239 ASP cc_start: 0.7735 (m-30) cc_final: 0.7405 (t0) REVERT: D 2299 ILE cc_start: 0.8573 (pt) cc_final: 0.8260 (mm) REVERT: D 2551 ASN cc_start: 0.5006 (OUTLIER) cc_final: 0.4684 (m110) REVERT: D 2552 ARG cc_start: 0.6671 (ttt-90) cc_final: 0.5995 (ttt-90) REVERT: D 2558 LEU cc_start: 0.8650 (OUTLIER) cc_final: 0.8366 (tt) REVERT: D 2579 LEU cc_start: 0.7753 (OUTLIER) cc_final: 0.7418 (mt) REVERT: D 2654 MET cc_start: 0.7997 (mtp) cc_final: 0.7486 (mtp) REVERT: D 2723 MET cc_start: 0.7325 (tpp) cc_final: 0.6865 (tpp) outliers start: 253 outliers final: 179 residues processed: 1313 average time/residue: 0.5632 time to fit residues: 1223.7433 Evaluate side-chains 1355 residues out of total 6244 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 231 poor density : 1124 time to evaluate : 5.896 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 PHE Chi-restraints excluded: chain A residue 29 LEU Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 74 VAL Chi-restraints excluded: chain A residue 377 LEU Chi-restraints excluded: chain A residue 436 VAL Chi-restraints excluded: chain A residue 461 THR Chi-restraints excluded: chain A residue 472 ARG Chi-restraints excluded: chain A residue 476 LEU Chi-restraints excluded: chain A residue 541 LEU Chi-restraints excluded: chain A residue 650 GLN Chi-restraints excluded: chain A residue 750 ASN Chi-restraints excluded: chain A residue 783 ASN Chi-restraints excluded: chain A residue 789 ILE Chi-restraints excluded: chain A residue 803 THR Chi-restraints excluded: chain A residue 819 ILE Chi-restraints excluded: chain A residue 836 LEU Chi-restraints excluded: chain A residue 872 GLU Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 908 LEU Chi-restraints excluded: chain A residue 915 ARG Chi-restraints excluded: chain A residue 1089 LEU Chi-restraints excluded: chain A residue 1153 VAL Chi-restraints excluded: chain A residue 1164 ASN Chi-restraints excluded: chain A residue 1233 ASP Chi-restraints excluded: chain A residue 1238 CYS Chi-restraints excluded: chain A residue 1262 THR Chi-restraints excluded: chain A residue 1267 LEU Chi-restraints excluded: chain A residue 1333 LEU Chi-restraints excluded: chain A residue 1396 LEU Chi-restraints excluded: chain A residue 1441 VAL Chi-restraints excluded: chain A residue 1480 GLU Chi-restraints excluded: chain A residue 1490 ILE Chi-restraints excluded: chain A residue 1519 LEU Chi-restraints excluded: chain A residue 1715 GLN Chi-restraints excluded: chain A residue 1798 LEU Chi-restraints excluded: chain A residue 1820 THR Chi-restraints excluded: chain A residue 1823 ASP Chi-restraints excluded: chain A residue 1846 MET Chi-restraints excluded: chain A residue 1932 HIS Chi-restraints excluded: chain A residue 1952 GLN Chi-restraints excluded: chain A residue 2041 GLU Chi-restraints excluded: chain A residue 2042 VAL Chi-restraints excluded: chain A residue 2048 ILE Chi-restraints excluded: chain A residue 2095 LEU Chi-restraints excluded: chain A residue 2166 LEU Chi-restraints excluded: chain A residue 2224 LYS Chi-restraints excluded: chain A residue 2269 THR Chi-restraints excluded: chain A residue 2539 CYS Chi-restraints excluded: chain A residue 2541 LEU Chi-restraints excluded: chain A residue 2548 ILE Chi-restraints excluded: chain A residue 2572 ASP Chi-restraints excluded: chain A residue 2592 ASP Chi-restraints excluded: chain A residue 2623 ASN Chi-restraints excluded: chain A residue 2664 LYS Chi-restraints excluded: chain A residue 2686 ASN Chi-restraints excluded: chain A residue 2746 PHE Chi-restraints excluded: chain A residue 2752 ILE Chi-restraints excluded: chain A residue 2766 ASN Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 9 HIS Chi-restraints excluded: chain B residue 377 LEU Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 476 LEU Chi-restraints excluded: chain B residue 501 GLN Chi-restraints excluded: chain B residue 503 LYS Chi-restraints excluded: chain B residue 507 GLU Chi-restraints excluded: chain B residue 525 MET Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 542 TYR Chi-restraints excluded: chain B residue 560 VAL Chi-restraints excluded: chain B residue 561 LEU Chi-restraints excluded: chain B residue 563 GLU Chi-restraints excluded: chain B residue 570 ASP Chi-restraints excluded: chain B residue 806 GLN Chi-restraints excluded: chain B residue 844 LEU Chi-restraints excluded: chain B residue 875 THR Chi-restraints excluded: chain B residue 880 ILE Chi-restraints excluded: chain B residue 892 LEU Chi-restraints excluded: chain B residue 912 ILE Chi-restraints excluded: chain B residue 1089 LEU Chi-restraints excluded: chain B residue 1153 VAL Chi-restraints excluded: chain B residue 1161 SER Chi-restraints excluded: chain B residue 1164 ASN Chi-restraints excluded: chain B residue 1189 ILE Chi-restraints excluded: chain B residue 1229 THR Chi-restraints excluded: chain B residue 1231 TYR Chi-restraints excluded: chain B residue 1243 LEU Chi-restraints excluded: chain B residue 1255 LEU Chi-restraints excluded: chain B residue 1262 THR Chi-restraints excluded: chain B residue 1267 LEU Chi-restraints excluded: chain B residue 1287 THR Chi-restraints excluded: chain B residue 1323 ARG Chi-restraints excluded: chain B residue 1375 SER Chi-restraints excluded: chain B residue 1438 ILE Chi-restraints excluded: chain B residue 1473 GLU Chi-restraints excluded: chain B residue 1480 GLU Chi-restraints excluded: chain B residue 1504 ILE Chi-restraints excluded: chain B residue 1806 ASN Chi-restraints excluded: chain B residue 1838 THR Chi-restraints excluded: chain B residue 1961 MET Chi-restraints excluded: chain B residue 2030 THR Chi-restraints excluded: chain B residue 2035 ILE Chi-restraints excluded: chain B residue 2057 LEU Chi-restraints excluded: chain B residue 2066 LEU Chi-restraints excluded: chain B residue 2101 LYS Chi-restraints excluded: chain B residue 2166 LEU Chi-restraints excluded: chain B residue 2167 THR Chi-restraints excluded: chain B residue 2175 PHE Chi-restraints excluded: chain B residue 2295 PHE Chi-restraints excluded: chain B residue 2522 THR Chi-restraints excluded: chain B residue 2539 CYS Chi-restraints excluded: chain B residue 2563 VAL Chi-restraints excluded: chain B residue 2564 ASN Chi-restraints excluded: chain B residue 2649 GLN Chi-restraints excluded: chain B residue 2652 HIS Chi-restraints excluded: chain B residue 2677 LEU Chi-restraints excluded: chain B residue 2682 CYS Chi-restraints excluded: chain C residue 9 HIS Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 369 THR Chi-restraints excluded: chain C residue 493 TRP Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 532 THR Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 653 LEU Chi-restraints excluded: chain C residue 656 VAL Chi-restraints excluded: chain C residue 685 THR Chi-restraints excluded: chain C residue 705 LEU Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 747 LEU Chi-restraints excluded: chain C residue 750 ASN Chi-restraints excluded: chain C residue 799 VAL Chi-restraints excluded: chain C residue 819 ILE Chi-restraints excluded: chain C residue 836 LEU Chi-restraints excluded: chain C residue 841 ILE Chi-restraints excluded: chain C residue 881 LEU Chi-restraints excluded: chain C residue 916 CYS Chi-restraints excluded: chain C residue 917 ASP Chi-restraints excluded: chain C residue 1209 THR Chi-restraints excluded: chain C residue 1214 VAL Chi-restraints excluded: chain C residue 1234 CYS Chi-restraints excluded: chain C residue 1279 LEU Chi-restraints excluded: chain C residue 1320 GLU Chi-restraints excluded: chain C residue 1327 LEU Chi-restraints excluded: chain C residue 1339 LEU Chi-restraints excluded: chain C residue 1373 GLN Chi-restraints excluded: chain C residue 1438 ILE Chi-restraints excluded: chain C residue 1698 THR Chi-restraints excluded: chain C residue 1819 LEU Chi-restraints excluded: chain C residue 1828 GLN Chi-restraints excluded: chain C residue 1838 THR Chi-restraints excluded: chain C residue 1932 HIS Chi-restraints excluded: chain C residue 1936 LEU Chi-restraints excluded: chain C residue 1941 VAL Chi-restraints excluded: chain C residue 1959 LYS Chi-restraints excluded: chain C residue 2028 SER Chi-restraints excluded: chain C residue 2035 ILE Chi-restraints excluded: chain C residue 2097 VAL Chi-restraints excluded: chain C residue 2098 LEU Chi-restraints excluded: chain C residue 2203 ASP Chi-restraints excluded: chain C residue 2291 VAL Chi-restraints excluded: chain C residue 2543 ASN Chi-restraints excluded: chain C residue 2548 ILE Chi-restraints excluded: chain C residue 2572 ASP Chi-restraints excluded: chain C residue 2598 MET Chi-restraints excluded: chain C residue 2661 VAL Chi-restraints excluded: chain C residue 2689 MET Chi-restraints excluded: chain D residue 8 VAL Chi-restraints excluded: chain D residue 49 LYS Chi-restraints excluded: chain D residue 75 GLN Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 395 TRP Chi-restraints excluded: chain D residue 401 TYR Chi-restraints excluded: chain D residue 512 LYS Chi-restraints excluded: chain D residue 534 VAL Chi-restraints excluded: chain D residue 543 HIS Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 563 GLU Chi-restraints excluded: chain D residue 568 MET Chi-restraints excluded: chain D residue 650 GLN Chi-restraints excluded: chain D residue 651 TRP Chi-restraints excluded: chain D residue 727 VAL Chi-restraints excluded: chain D residue 773 LEU Chi-restraints excluded: chain D residue 799 VAL Chi-restraints excluded: chain D residue 813 ARG Chi-restraints excluded: chain D residue 834 ASP Chi-restraints excluded: chain D residue 877 MET Chi-restraints excluded: chain D residue 911 PHE Chi-restraints excluded: chain D residue 912 ILE Chi-restraints excluded: chain D residue 917 ASP Chi-restraints excluded: chain D residue 1088 ILE Chi-restraints excluded: chain D residue 1098 LEU Chi-restraints excluded: chain D residue 1153 VAL Chi-restraints excluded: chain D residue 1161 SER Chi-restraints excluded: chain D residue 1187 GLU Chi-restraints excluded: chain D residue 1189 ILE Chi-restraints excluded: chain D residue 1211 CYS Chi-restraints excluded: chain D residue 1231 TYR Chi-restraints excluded: chain D residue 1242 THR Chi-restraints excluded: chain D residue 1244 ILE Chi-restraints excluded: chain D residue 1257 ARG Chi-restraints excluded: chain D residue 1267 LEU Chi-restraints excluded: chain D residue 1274 HIS Chi-restraints excluded: chain D residue 1392 THR Chi-restraints excluded: chain D residue 1396 LEU Chi-restraints excluded: chain D residue 1410 GLN Chi-restraints excluded: chain D residue 1478 VAL Chi-restraints excluded: chain D residue 1480 GLU Chi-restraints excluded: chain D residue 1714 MET Chi-restraints excluded: chain D residue 1817 VAL Chi-restraints excluded: chain D residue 1836 ILE Chi-restraints excluded: chain D residue 1911 MET Chi-restraints excluded: chain D residue 1924 LEU Chi-restraints excluded: chain D residue 1943 SER Chi-restraints excluded: chain D residue 1961 MET Chi-restraints excluded: chain D residue 2028 SER Chi-restraints excluded: chain D residue 2030 THR Chi-restraints excluded: chain D residue 2058 GLN Chi-restraints excluded: chain D residue 2086 MET Chi-restraints excluded: chain D residue 2090 VAL Chi-restraints excluded: chain D residue 2092 ARG Chi-restraints excluded: chain D residue 2203 ASP Chi-restraints excluded: chain D residue 2229 MET Chi-restraints excluded: chain D residue 2249 ASP Chi-restraints excluded: chain D residue 2307 GLU Chi-restraints excluded: chain D residue 2551 ASN Chi-restraints excluded: chain D residue 2558 LEU Chi-restraints excluded: chain D residue 2579 LEU Chi-restraints excluded: chain D residue 2746 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 708 random chunks: chunk 417 optimal weight: 4.9990 chunk 672 optimal weight: 0.7980 chunk 410 optimal weight: 8.9990 chunk 318 optimal weight: 4.9990 chunk 467 optimal weight: 1.9990 chunk 705 optimal weight: 0.0370 chunk 649 optimal weight: 3.9990 chunk 561 optimal weight: 1.9990 chunk 58 optimal weight: 0.9990 chunk 433 optimal weight: 0.6980 chunk 344 optimal weight: 6.9990 overall best weight: 0.9062 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 750 ASN ** A 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 914 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1274 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2020 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2680 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 463 GLN ** B 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 780 GLN B 806 GLN ** B 897 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1870 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2172 GLN ** C 477 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 849 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1410 GLN D2551 ASN ** D2564 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2680 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6467 moved from start: 0.2248 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 56844 Z= 0.206 Angle : 0.666 15.434 77040 Z= 0.326 Chirality : 0.042 0.263 8700 Planarity : 0.005 0.069 9992 Dihedral : 6.196 83.452 7779 Min Nonbonded Distance : 2.124 Molprobity Statistics. All-atom Clashscore : 17.45 Ramachandran Plot: Outliers : 0.14 % Allowed : 6.09 % Favored : 93.77 % Rotamer: Outliers : 3.88 % Allowed : 20.68 % Favored : 75.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.16 (0.10), residues: 7012 helix: 0.92 (0.10), residues: 2824 sheet: -0.27 (0.22), residues: 595 loop : -0.89 (0.11), residues: 3593 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.001 TRP C 651 HIS 0.012 0.001 HIS A1274 PHE 0.037 0.001 PHE D1087 TYR 0.024 0.001 TYR B2634 ARG 0.016 0.000 ARG A 831 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14024 Ramachandran restraints generated. 7012 Oldfield, 0 Emsley, 7012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1387 residues out of total 6244 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 242 poor density : 1145 time to evaluate : 4.720 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: A 20 ASP cc_start: 0.7036 (m-30) cc_final: 0.6686 (m-30) REVERT: A 423 LYS cc_start: 0.7813 (mptt) cc_final: 0.7481 (mmmt) REVERT: A 476 LEU cc_start: 0.6764 (OUTLIER) cc_final: 0.6315 (mt) REVERT: A 489 ASN cc_start: 0.7984 (t0) cc_final: 0.7714 (t0) REVERT: A 502 ARG cc_start: 0.7151 (mmm160) cc_final: 0.6929 (mmm160) REVERT: A 650 GLN cc_start: 0.4636 (OUTLIER) cc_final: 0.4355 (tm130) REVERT: A 669 LYS cc_start: 0.7197 (tptt) cc_final: 0.6909 (tptt) REVERT: A 736 LYS cc_start: 0.6832 (tptp) cc_final: 0.6615 (tptp) REVERT: A 750 ASN cc_start: 0.5913 (OUTLIER) cc_final: 0.1914 (p0) REVERT: A 754 LYS cc_start: 0.7512 (mptt) cc_final: 0.6438 (mtmt) REVERT: A 772 ASP cc_start: 0.8094 (t0) cc_final: 0.7827 (t0) REVERT: A 795 ASN cc_start: 0.7666 (t0) cc_final: 0.7433 (t0) REVERT: A 812 LEU cc_start: 0.7366 (mt) cc_final: 0.7101 (mm) REVERT: A 895 LEU cc_start: 0.7193 (OUTLIER) cc_final: 0.6836 (mp) REVERT: A 915 ARG cc_start: 0.6676 (OUTLIER) cc_final: 0.6293 (mmm160) REVERT: A 930 CYS cc_start: 0.6830 (t) cc_final: 0.6574 (t) REVERT: A 1089 LEU cc_start: 0.7997 (OUTLIER) cc_final: 0.7729 (mm) REVERT: A 1090 LYS cc_start: 0.8194 (tptp) cc_final: 0.7880 (tptp) REVERT: A 1124 ARG cc_start: 0.7039 (mmt-90) cc_final: 0.6776 (mmt-90) REVERT: A 1233 ASP cc_start: 0.7154 (OUTLIER) cc_final: 0.6365 (p0) REVERT: A 1236 GLU cc_start: 0.7390 (pp20) cc_final: 0.6940 (pp20) REVERT: A 1254 LEU cc_start: 0.8442 (tp) cc_final: 0.8158 (mp) REVERT: A 1319 LEU cc_start: 0.8445 (mm) cc_final: 0.8089 (pp) REVERT: A 1320 GLU cc_start: 0.8019 (tt0) cc_final: 0.7788 (tt0) REVERT: A 1342 MET cc_start: 0.7641 (tpp) cc_final: 0.7416 (tpt) REVERT: A 1359 ARG cc_start: 0.7707 (ptp90) cc_final: 0.7487 (ptp-110) REVERT: A 1386 CYS cc_start: 0.6934 (m) cc_final: 0.6662 (m) REVERT: A 1426 MET cc_start: 0.6829 (mmt) cc_final: 0.6489 (mmt) REVERT: A 1476 CYS cc_start: 0.7663 (m) cc_final: 0.7328 (m) REVERT: A 1480 GLU cc_start: 0.6699 (OUTLIER) cc_final: 0.6494 (tm-30) REVERT: A 1712 ARG cc_start: 0.7522 (tpt-90) cc_final: 0.7116 (tpt-90) REVERT: A 1818 LYS cc_start: 0.6836 (ptpp) cc_final: 0.6559 (ptpp) REVERT: A 1823 ASP cc_start: 0.6551 (OUTLIER) cc_final: 0.6302 (m-30) REVERT: A 1830 TYR cc_start: 0.7906 (t80) cc_final: 0.7676 (t80) REVERT: A 2048 ILE cc_start: 0.7437 (OUTLIER) cc_final: 0.6932 (mt) REVERT: A 2094 CYS cc_start: 0.8080 (m) cc_final: 0.7636 (m) REVERT: A 2096 GLU cc_start: 0.7304 (tp30) cc_final: 0.6923 (tp30) REVERT: A 2178 MET cc_start: 0.6066 (pmm) cc_final: 0.5437 (pmm) REVERT: A 2207 GLU cc_start: 0.7943 (mp0) cc_final: 0.7386 (mp0) REVERT: A 2256 MET cc_start: 0.7595 (mmt) cc_final: 0.7260 (mmp) REVERT: A 2257 ARG cc_start: 0.7807 (mmm160) cc_final: 0.7100 (mmm160) REVERT: A 2513 PHE cc_start: 0.7029 (m-80) cc_final: 0.6436 (m-80) REVERT: A 2530 ARG cc_start: 0.8011 (ttm-80) cc_final: 0.7661 (tpp80) REVERT: A 2541 LEU cc_start: 0.8387 (OUTLIER) cc_final: 0.8067 (tt) REVERT: A 2643 MET cc_start: 0.8099 (mpp) cc_final: 0.6920 (mpp) REVERT: A 2721 MET cc_start: 0.8026 (ptp) cc_final: 0.6997 (ptp) REVERT: A 2733 TRP cc_start: 0.7012 (m100) cc_final: 0.6441 (m100) REVERT: A 2749 MET cc_start: 0.7611 (tpp) cc_final: 0.7334 (tpp) REVERT: A 2771 ARG cc_start: 0.7971 (ttm170) cc_final: 0.7695 (ttm170) REVERT: A 2784 LYS cc_start: 0.8505 (pttm) cc_final: 0.8259 (pttm) REVERT: B 363 TRP cc_start: 0.6571 (t60) cc_final: 0.6248 (t60) REVERT: B 377 LEU cc_start: 0.3629 (OUTLIER) cc_final: 0.2820 (mt) REVERT: B 390 LEU cc_start: 0.7729 (OUTLIER) cc_final: 0.7187 (tt) REVERT: B 394 LYS cc_start: 0.7554 (mtmm) cc_final: 0.7170 (mtmm) REVERT: B 442 LYS cc_start: 0.7024 (mttt) cc_final: 0.6788 (mttp) REVERT: B 476 LEU cc_start: 0.7954 (OUTLIER) cc_final: 0.7748 (mp) REVERT: B 501 GLN cc_start: 0.8647 (OUTLIER) cc_final: 0.7594 (pm20) REVERT: B 507 GLU cc_start: 0.7592 (OUTLIER) cc_final: 0.7200 (mm-30) REVERT: B 542 TYR cc_start: 0.6038 (OUTLIER) cc_final: 0.5648 (t80) REVERT: B 563 GLU cc_start: 0.7000 (OUTLIER) cc_final: 0.6049 (mp0) REVERT: B 742 GLU cc_start: 0.7770 (tp30) cc_final: 0.7464 (tp30) REVERT: B 745 GLU cc_start: 0.7368 (tm-30) cc_final: 0.6644 (tm-30) REVERT: B 814 ASP cc_start: 0.6965 (p0) cc_final: 0.6674 (p0) REVERT: B 927 VAL cc_start: 0.7826 (t) cc_final: 0.7609 (p) REVERT: B 1082 LYS cc_start: 0.7444 (mmmt) cc_final: 0.7144 (mmmt) REVERT: B 1087 PHE cc_start: 0.7221 (m-10) cc_final: 0.6991 (m-80) REVERT: B 1134 GLU cc_start: 0.7562 (pp20) cc_final: 0.7249 (pp20) REVERT: B 1176 ASN cc_start: 0.6215 (m110) cc_final: 0.5819 (m-40) REVERT: B 1189 ILE cc_start: 0.7959 (OUTLIER) cc_final: 0.7586 (mm) REVERT: B 1222 LYS cc_start: 0.7277 (mmtm) cc_final: 0.6616 (mmtm) REVERT: B 1253 ASP cc_start: 0.7289 (t0) cc_final: 0.7033 (t0) REVERT: B 1335 ASP cc_start: 0.7977 (t70) cc_final: 0.7316 (t70) REVERT: B 1337 ASN cc_start: 0.8187 (m-40) cc_final: 0.7799 (m-40) REVERT: B 1351 LYS cc_start: 0.7071 (mmmm) cc_final: 0.6824 (mmmm) REVERT: B 1357 SER cc_start: 0.8591 (m) cc_final: 0.8201 (p) REVERT: B 1385 HIS cc_start: 0.7485 (t70) cc_final: 0.7263 (t-90) REVERT: B 1408 GLU cc_start: 0.7620 (mm-30) cc_final: 0.7155 (tp30) REVERT: B 1438 ILE cc_start: 0.6622 (OUTLIER) cc_final: 0.6069 (mm) REVERT: B 1440 SER cc_start: 0.7314 (m) cc_final: 0.6549 (t) REVERT: B 1442 GLU cc_start: 0.7548 (tt0) cc_final: 0.7181 (tt0) REVERT: B 1462 ARG cc_start: 0.7103 (mtp85) cc_final: 0.6791 (ttp80) REVERT: B 1712 ARG cc_start: 0.6506 (tpt-90) cc_final: 0.6235 (tpt-90) REVERT: B 1804 LYS cc_start: 0.8328 (mtpp) cc_final: 0.7954 (mtpp) REVERT: B 1822 GLN cc_start: 0.7642 (tp-100) cc_final: 0.7121 (tp-100) REVERT: B 1828 GLN cc_start: 0.7951 (tp40) cc_final: 0.7330 (tp40) REVERT: B 1832 GLU cc_start: 0.7873 (mm-30) cc_final: 0.7644 (mm-30) REVERT: B 1838 THR cc_start: 0.7793 (OUTLIER) cc_final: 0.7568 (p) REVERT: B 1920 TYR cc_start: 0.7743 (t80) cc_final: 0.7511 (t80) REVERT: B 2027 ASP cc_start: 0.7936 (p0) cc_final: 0.7672 (p0) REVERT: B 2029 MET cc_start: 0.7525 (mtp) cc_final: 0.7125 (mtp) REVERT: B 2052 ASP cc_start: 0.7289 (t70) cc_final: 0.7053 (t70) REVERT: B 2063 LYS cc_start: 0.8098 (tttt) cc_final: 0.7782 (tttt) REVERT: B 2066 LEU cc_start: 0.8565 (OUTLIER) cc_final: 0.8347 (tp) REVERT: B 2101 LYS cc_start: 0.5480 (OUTLIER) cc_final: 0.5036 (UNCLASSIFIED) REVERT: B 2102 MET cc_start: 0.6196 (mpp) cc_final: 0.5750 (mpp) REVERT: B 2167 THR cc_start: 0.6914 (OUTLIER) cc_final: 0.6462 (p) REVERT: B 2169 PHE cc_start: 0.8324 (t80) cc_final: 0.7973 (t80) REVERT: B 2229 MET cc_start: 0.7679 (mmp) cc_final: 0.7298 (mmt) REVERT: B 2256 MET cc_start: 0.6737 (ptt) cc_final: 0.6504 (ptt) REVERT: B 2529 PHE cc_start: 0.8235 (m-80) cc_final: 0.7914 (m-80) REVERT: B 2559 LEU cc_start: 0.9068 (mt) cc_final: 0.8775 (mt) REVERT: B 2630 ASN cc_start: 0.8893 (m-40) cc_final: 0.8451 (p0) REVERT: B 2654 MET cc_start: 0.6976 (mtp) cc_final: 0.6581 (mtp) REVERT: B 2668 GLU cc_start: 0.7931 (mt-10) cc_final: 0.7583 (mt-10) REVERT: B 2669 ASP cc_start: 0.8328 (t70) cc_final: 0.7810 (t0) REVERT: B 2675 PHE cc_start: 0.7638 (t80) cc_final: 0.7218 (t80) REVERT: C 49 LYS cc_start: 0.8628 (OUTLIER) cc_final: 0.8376 (tptp) REVERT: C 72 PHE cc_start: 0.7825 (p90) cc_final: 0.7423 (p90) REVERT: C 369 THR cc_start: 0.6894 (OUTLIER) cc_final: 0.6639 (p) REVERT: C 385 SER cc_start: 0.8521 (p) cc_final: 0.7796 (p) REVERT: C 389 GLU cc_start: 0.5927 (mp0) cc_final: 0.5569 (mp0) REVERT: C 411 HIS cc_start: 0.7030 (t70) cc_final: 0.6720 (t70) REVERT: C 416 PHE cc_start: 0.8355 (t80) cc_final: 0.7963 (t80) REVERT: C 439 GLU cc_start: 0.7878 (tm-30) cc_final: 0.7406 (tm-30) REVERT: C 532 THR cc_start: 0.4169 (OUTLIER) cc_final: 0.2247 (t) REVERT: C 653 LEU cc_start: 0.5224 (OUTLIER) cc_final: 0.4731 (pt) REVERT: C 868 ILE cc_start: 0.8346 (mm) cc_final: 0.7895 (tp) REVERT: C 873 LYS cc_start: 0.7280 (tttt) cc_final: 0.6981 (tttt) REVERT: C 916 CYS cc_start: 0.7769 (OUTLIER) cc_final: 0.6511 (t) REVERT: C 917 ASP cc_start: 0.7290 (OUTLIER) cc_final: 0.6980 (p0) REVERT: C 1124 ARG cc_start: 0.6664 (mmt180) cc_final: 0.4676 (mmt180) REVERT: C 1257 ARG cc_start: 0.8058 (mmm-85) cc_final: 0.7389 (tpp80) REVERT: C 1279 LEU cc_start: 0.4216 (OUTLIER) cc_final: 0.3789 (mt) REVERT: C 1293 TYR cc_start: 0.7333 (t80) cc_final: 0.7080 (t80) REVERT: C 1371 LEU cc_start: 0.8240 (tp) cc_final: 0.7826 (tp) REVERT: C 1374 GLN cc_start: 0.7406 (mm-40) cc_final: 0.6725 (mm-40) REVERT: C 1426 MET cc_start: 0.6009 (mmt) cc_final: 0.5745 (mmt) REVERT: C 1522 ARG cc_start: 0.7535 (ttp80) cc_final: 0.7155 (ttp80) REVERT: C 1690 MET cc_start: 0.1774 (tpp) cc_final: 0.0950 (tpp) REVERT: C 1709 GLN cc_start: 0.6808 (mp10) cc_final: 0.6316 (mp10) REVERT: C 1807 HIS cc_start: 0.7122 (t-90) cc_final: 0.6706 (t-90) REVERT: C 1826 ASN cc_start: 0.7408 (m110) cc_final: 0.7192 (m110) REVERT: C 1828 GLN cc_start: 0.8089 (mt0) cc_final: 0.7762 (tt0) REVERT: C 1920 TYR cc_start: 0.7215 (t80) cc_final: 0.6862 (t80) REVERT: C 1932 HIS cc_start: 0.7088 (OUTLIER) cc_final: 0.6840 (m-70) REVERT: C 2029 MET cc_start: 0.6471 (mtm) cc_final: 0.5946 (mtm) REVERT: C 2052 ASP cc_start: 0.7694 (t0) cc_final: 0.7390 (t70) REVERT: C 2067 PHE cc_start: 0.7919 (m-80) cc_final: 0.7701 (m-80) REVERT: C 2069 ARG cc_start: 0.7212 (mtp-110) cc_final: 0.6906 (mtp-110) REVERT: C 2178 MET cc_start: 0.7259 (pmm) cc_final: 0.6335 (ptp) REVERT: C 2192 SER cc_start: 0.7997 (m) cc_final: 0.7700 (p) REVERT: C 2225 PHE cc_start: 0.7027 (t80) cc_final: 0.5813 (t80) REVERT: C 2228 GLU cc_start: 0.7836 (pp20) cc_final: 0.7196 (pp20) REVERT: C 2229 MET cc_start: 0.8256 (ptp) cc_final: 0.7943 (mmt) REVERT: C 2230 GLU cc_start: 0.7523 (pt0) cc_final: 0.7079 (pp20) REVERT: C 2256 MET cc_start: 0.4866 (mmp) cc_final: 0.4463 (mmp) REVERT: C 2291 VAL cc_start: 0.5570 (OUTLIER) cc_final: 0.4995 (t) REVERT: C 2515 THR cc_start: 0.7885 (t) cc_final: 0.7273 (p) REVERT: C 2517 ARG cc_start: 0.6716 (tpt90) cc_final: 0.6295 (tpt90) REVERT: C 2534 ARG cc_start: 0.7768 (ptm160) cc_final: 0.7484 (ptm-80) REVERT: C 2536 LEU cc_start: 0.8230 (mm) cc_final: 0.7942 (mm) REVERT: C 2572 ASP cc_start: 0.7502 (OUTLIER) cc_final: 0.7206 (p0) REVERT: C 2598 MET cc_start: -0.0780 (OUTLIER) cc_final: -0.1442 (ptt) REVERT: C 2654 MET cc_start: 0.6074 (mtp) cc_final: 0.5743 (mtp) REVERT: C 2721 MET cc_start: 0.6821 (ptp) cc_final: 0.6406 (ptt) REVERT: C 2723 MET cc_start: 0.5763 (mmm) cc_final: 0.5482 (mmm) REVERT: C 2744 GLU cc_start: 0.7208 (pm20) cc_final: 0.6974 (pm20) REVERT: D 15 GLU cc_start: 0.7766 (mp0) cc_final: 0.7511 (mp0) REVERT: D 20 ASP cc_start: 0.7676 (m-30) cc_final: 0.7360 (m-30) REVERT: D 27 GLU cc_start: 0.7654 (tm-30) cc_final: 0.6625 (tm-30) REVERT: D 31 LYS cc_start: 0.8252 (mttt) cc_final: 0.7800 (mttt) REVERT: D 49 LYS cc_start: 0.6952 (OUTLIER) cc_final: 0.5100 (tttp) REVERT: D 70 ILE cc_start: 0.7620 (tp) cc_final: 0.7360 (mm) REVERT: D 390 LEU cc_start: 0.8453 (OUTLIER) cc_final: 0.8098 (tt) REVERT: D 422 GLU cc_start: 0.7072 (pm20) cc_final: 0.6722 (pm20) REVERT: D 457 LYS cc_start: 0.7055 (ptpt) cc_final: 0.6594 (ptpp) REVERT: D 475 SER cc_start: 0.7936 (p) cc_final: 0.7603 (m) REVERT: D 482 TYR cc_start: 0.6756 (p90) cc_final: 0.6473 (p90) REVERT: D 505 MET cc_start: 0.8093 (ptm) cc_final: 0.7852 (ptt) REVERT: D 543 HIS cc_start: 0.4732 (OUTLIER) cc_final: 0.2066 (t-90) REVERT: D 650 GLN cc_start: 0.6471 (OUTLIER) cc_final: 0.4883 (mp10) REVERT: D 747 LEU cc_start: 0.8078 (mm) cc_final: 0.7805 (mm) REVERT: D 773 LEU cc_start: 0.3827 (OUTLIER) cc_final: 0.3188 (mt) REVERT: D 813 ARG cc_start: 0.4878 (OUTLIER) cc_final: 0.4495 (ttp-170) REVERT: D 834 ASP cc_start: 0.5733 (OUTLIER) cc_final: 0.5297 (t0) REVERT: D 1077 GLU cc_start: 0.6671 (mt-10) cc_final: 0.6437 (mt-10) REVERT: D 1088 ILE cc_start: 0.7224 (OUTLIER) cc_final: 0.6925 (mm) REVERT: D 1124 ARG cc_start: 0.7034 (ttm170) cc_final: 0.6782 (mtt180) REVERT: D 1187 GLU cc_start: 0.7170 (OUTLIER) cc_final: 0.5016 (mp0) REVERT: D 1222 LYS cc_start: 0.7721 (tmtt) cc_final: 0.7415 (tmtt) REVERT: D 1235 TRP cc_start: 0.7977 (p-90) cc_final: 0.7439 (p-90) REVERT: D 1241 LYS cc_start: 0.7825 (mtmm) cc_final: 0.7578 (mtmm) REVERT: D 1244 ILE cc_start: 0.6626 (OUTLIER) cc_final: 0.5818 (mm) REVERT: D 1314 MET cc_start: 0.4764 (ttt) cc_final: 0.4472 (ttt) REVERT: D 1320 GLU cc_start: 0.7377 (pm20) cc_final: 0.6979 (pm20) REVERT: D 1336 TRP cc_start: 0.7991 (t-100) cc_final: 0.7627 (t60) REVERT: D 1344 MET cc_start: 0.7244 (mmm) cc_final: 0.7009 (mmm) REVERT: D 1381 ASP cc_start: 0.6377 (m-30) cc_final: 0.5922 (m-30) REVERT: D 1480 GLU cc_start: 0.6868 (OUTLIER) cc_final: 0.6621 (tm-30) REVERT: D 1511 GLU cc_start: 0.7112 (tm-30) cc_final: 0.6836 (tm-30) REVERT: D 1690 MET cc_start: -0.0138 (mpp) cc_final: -0.0462 (mpp) REVERT: D 2028 SER cc_start: 0.5777 (OUTLIER) cc_final: 0.5025 (p) REVERT: D 2040 PHE cc_start: 0.7316 (m-10) cc_final: 0.7099 (m-10) REVERT: D 2041 GLU cc_start: 0.7284 (mp0) cc_final: 0.6993 (mp0) REVERT: D 2180 ILE cc_start: 0.7614 (mt) cc_final: 0.7340 (mt) REVERT: D 2184 MET cc_start: 0.7911 (tmm) cc_final: 0.7476 (tmm) REVERT: D 2193 LEU cc_start: 0.7518 (mt) cc_final: 0.7219 (mt) REVERT: D 2239 ASP cc_start: 0.7683 (m-30) cc_final: 0.7340 (t0) REVERT: D 2299 ILE cc_start: 0.8589 (pt) cc_final: 0.8273 (mm) REVERT: D 2551 ASN cc_start: 0.5004 (OUTLIER) cc_final: 0.4651 (m110) REVERT: D 2552 ARG cc_start: 0.6717 (ttt-90) cc_final: 0.6046 (ttt-90) REVERT: D 2558 LEU cc_start: 0.8650 (OUTLIER) cc_final: 0.8362 (tt) REVERT: D 2579 LEU cc_start: 0.7768 (OUTLIER) cc_final: 0.7450 (mt) REVERT: D 2654 MET cc_start: 0.8008 (mtp) cc_final: 0.7492 (mtp) REVERT: D 2723 MET cc_start: 0.7348 (tpp) cc_final: 0.6878 (tpp) outliers start: 242 outliers final: 174 residues processed: 1303 average time/residue: 0.5702 time to fit residues: 1228.4704 Evaluate side-chains 1351 residues out of total 6244 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 224 poor density : 1127 time to evaluate : 4.618 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 PHE Chi-restraints excluded: chain A residue 8 VAL Chi-restraints excluded: chain A residue 29 LEU Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 74 VAL Chi-restraints excluded: chain A residue 377 LEU Chi-restraints excluded: chain A residue 436 VAL Chi-restraints excluded: chain A residue 461 THR Chi-restraints excluded: chain A residue 472 ARG Chi-restraints excluded: chain A residue 476 LEU Chi-restraints excluded: chain A residue 541 LEU Chi-restraints excluded: chain A residue 650 GLN Chi-restraints excluded: chain A residue 750 ASN Chi-restraints excluded: chain A residue 783 ASN Chi-restraints excluded: chain A residue 789 ILE Chi-restraints excluded: chain A residue 803 THR Chi-restraints excluded: chain A residue 819 ILE Chi-restraints excluded: chain A residue 836 LEU Chi-restraints excluded: chain A residue 872 GLU Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 908 LEU Chi-restraints excluded: chain A residue 915 ARG Chi-restraints excluded: chain A residue 1089 LEU Chi-restraints excluded: chain A residue 1153 VAL Chi-restraints excluded: chain A residue 1233 ASP Chi-restraints excluded: chain A residue 1238 CYS Chi-restraints excluded: chain A residue 1262 THR Chi-restraints excluded: chain A residue 1267 LEU Chi-restraints excluded: chain A residue 1333 LEU Chi-restraints excluded: chain A residue 1396 LEU Chi-restraints excluded: chain A residue 1441 VAL Chi-restraints excluded: chain A residue 1480 GLU Chi-restraints excluded: chain A residue 1490 ILE Chi-restraints excluded: chain A residue 1519 LEU Chi-restraints excluded: chain A residue 1715 GLN Chi-restraints excluded: chain A residue 1779 THR Chi-restraints excluded: chain A residue 1820 THR Chi-restraints excluded: chain A residue 1823 ASP Chi-restraints excluded: chain A residue 1846 MET Chi-restraints excluded: chain A residue 1932 HIS Chi-restraints excluded: chain A residue 2041 GLU Chi-restraints excluded: chain A residue 2042 VAL Chi-restraints excluded: chain A residue 2048 ILE Chi-restraints excluded: chain A residue 2095 LEU Chi-restraints excluded: chain A residue 2166 LEU Chi-restraints excluded: chain A residue 2224 LYS Chi-restraints excluded: chain A residue 2269 THR Chi-restraints excluded: chain A residue 2541 LEU Chi-restraints excluded: chain A residue 2548 ILE Chi-restraints excluded: chain A residue 2572 ASP Chi-restraints excluded: chain A residue 2592 ASP Chi-restraints excluded: chain A residue 2623 ASN Chi-restraints excluded: chain A residue 2664 LYS Chi-restraints excluded: chain A residue 2686 ASN Chi-restraints excluded: chain A residue 2746 PHE Chi-restraints excluded: chain A residue 2752 ILE Chi-restraints excluded: chain A residue 2766 ASN Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 9 HIS Chi-restraints excluded: chain B residue 377 LEU Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 476 LEU Chi-restraints excluded: chain B residue 501 GLN Chi-restraints excluded: chain B residue 503 LYS Chi-restraints excluded: chain B residue 507 GLU Chi-restraints excluded: chain B residue 525 MET Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 542 TYR Chi-restraints excluded: chain B residue 560 VAL Chi-restraints excluded: chain B residue 561 LEU Chi-restraints excluded: chain B residue 563 GLU Chi-restraints excluded: chain B residue 806 GLN Chi-restraints excluded: chain B residue 875 THR Chi-restraints excluded: chain B residue 880 ILE Chi-restraints excluded: chain B residue 881 LEU Chi-restraints excluded: chain B residue 892 LEU Chi-restraints excluded: chain B residue 1089 LEU Chi-restraints excluded: chain B residue 1153 VAL Chi-restraints excluded: chain B residue 1161 SER Chi-restraints excluded: chain B residue 1164 ASN Chi-restraints excluded: chain B residue 1189 ILE Chi-restraints excluded: chain B residue 1229 THR Chi-restraints excluded: chain B residue 1231 TYR Chi-restraints excluded: chain B residue 1243 LEU Chi-restraints excluded: chain B residue 1255 LEU Chi-restraints excluded: chain B residue 1262 THR Chi-restraints excluded: chain B residue 1267 LEU Chi-restraints excluded: chain B residue 1287 THR Chi-restraints excluded: chain B residue 1375 SER Chi-restraints excluded: chain B residue 1438 ILE Chi-restraints excluded: chain B residue 1473 GLU Chi-restraints excluded: chain B residue 1480 GLU Chi-restraints excluded: chain B residue 1504 ILE Chi-restraints excluded: chain B residue 1806 ASN Chi-restraints excluded: chain B residue 1838 THR Chi-restraints excluded: chain B residue 2030 THR Chi-restraints excluded: chain B residue 2035 ILE Chi-restraints excluded: chain B residue 2057 LEU Chi-restraints excluded: chain B residue 2066 LEU Chi-restraints excluded: chain B residue 2101 LYS Chi-restraints excluded: chain B residue 2166 LEU Chi-restraints excluded: chain B residue 2167 THR Chi-restraints excluded: chain B residue 2172 GLN Chi-restraints excluded: chain B residue 2175 PHE Chi-restraints excluded: chain B residue 2247 ASP Chi-restraints excluded: chain B residue 2295 PHE Chi-restraints excluded: chain B residue 2522 THR Chi-restraints excluded: chain B residue 2539 CYS Chi-restraints excluded: chain B residue 2563 VAL Chi-restraints excluded: chain B residue 2564 ASN Chi-restraints excluded: chain B residue 2649 GLN Chi-restraints excluded: chain B residue 2652 HIS Chi-restraints excluded: chain B residue 2677 LEU Chi-restraints excluded: chain B residue 2682 CYS Chi-restraints excluded: chain C residue 9 HIS Chi-restraints excluded: chain C residue 49 LYS Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 369 THR Chi-restraints excluded: chain C residue 493 TRP Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 532 THR Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 653 LEU Chi-restraints excluded: chain C residue 656 VAL Chi-restraints excluded: chain C residue 685 THR Chi-restraints excluded: chain C residue 705 LEU Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 747 LEU Chi-restraints excluded: chain C residue 750 ASN Chi-restraints excluded: chain C residue 799 VAL Chi-restraints excluded: chain C residue 836 LEU Chi-restraints excluded: chain C residue 841 ILE Chi-restraints excluded: chain C residue 846 MET Chi-restraints excluded: chain C residue 881 LEU Chi-restraints excluded: chain C residue 916 CYS Chi-restraints excluded: chain C residue 917 ASP Chi-restraints excluded: chain C residue 1214 VAL Chi-restraints excluded: chain C residue 1234 CYS Chi-restraints excluded: chain C residue 1279 LEU Chi-restraints excluded: chain C residue 1327 LEU Chi-restraints excluded: chain C residue 1339 LEU Chi-restraints excluded: chain C residue 1373 GLN Chi-restraints excluded: chain C residue 1438 ILE Chi-restraints excluded: chain C residue 1698 THR Chi-restraints excluded: chain C residue 1714 MET Chi-restraints excluded: chain C residue 1819 LEU Chi-restraints excluded: chain C residue 1838 THR Chi-restraints excluded: chain C residue 1932 HIS Chi-restraints excluded: chain C residue 1936 LEU Chi-restraints excluded: chain C residue 1941 VAL Chi-restraints excluded: chain C residue 1959 LYS Chi-restraints excluded: chain C residue 2028 SER Chi-restraints excluded: chain C residue 2035 ILE Chi-restraints excluded: chain C residue 2097 VAL Chi-restraints excluded: chain C residue 2098 LEU Chi-restraints excluded: chain C residue 2203 ASP Chi-restraints excluded: chain C residue 2291 VAL Chi-restraints excluded: chain C residue 2543 ASN Chi-restraints excluded: chain C residue 2548 ILE Chi-restraints excluded: chain C residue 2572 ASP Chi-restraints excluded: chain C residue 2598 MET Chi-restraints excluded: chain C residue 2661 VAL Chi-restraints excluded: chain C residue 2689 MET Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 8 VAL Chi-restraints excluded: chain D residue 49 LYS Chi-restraints excluded: chain D residue 75 GLN Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 395 TRP Chi-restraints excluded: chain D residue 401 TYR Chi-restraints excluded: chain D residue 512 LYS Chi-restraints excluded: chain D residue 534 VAL Chi-restraints excluded: chain D residue 543 HIS Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 563 GLU Chi-restraints excluded: chain D residue 568 MET Chi-restraints excluded: chain D residue 650 GLN Chi-restraints excluded: chain D residue 651 TRP Chi-restraints excluded: chain D residue 727 VAL Chi-restraints excluded: chain D residue 773 LEU Chi-restraints excluded: chain D residue 799 VAL Chi-restraints excluded: chain D residue 813 ARG Chi-restraints excluded: chain D residue 834 ASP Chi-restraints excluded: chain D residue 877 MET Chi-restraints excluded: chain D residue 911 PHE Chi-restraints excluded: chain D residue 912 ILE Chi-restraints excluded: chain D residue 917 ASP Chi-restraints excluded: chain D residue 1088 ILE Chi-restraints excluded: chain D residue 1098 LEU Chi-restraints excluded: chain D residue 1153 VAL Chi-restraints excluded: chain D residue 1161 SER Chi-restraints excluded: chain D residue 1187 GLU Chi-restraints excluded: chain D residue 1189 ILE Chi-restraints excluded: chain D residue 1211 CYS Chi-restraints excluded: chain D residue 1231 TYR Chi-restraints excluded: chain D residue 1242 THR Chi-restraints excluded: chain D residue 1244 ILE Chi-restraints excluded: chain D residue 1257 ARG Chi-restraints excluded: chain D residue 1267 LEU Chi-restraints excluded: chain D residue 1392 THR Chi-restraints excluded: chain D residue 1396 LEU Chi-restraints excluded: chain D residue 1478 VAL Chi-restraints excluded: chain D residue 1480 GLU Chi-restraints excluded: chain D residue 1714 MET Chi-restraints excluded: chain D residue 1817 VAL Chi-restraints excluded: chain D residue 1836 ILE Chi-restraints excluded: chain D residue 1911 MET Chi-restraints excluded: chain D residue 1924 LEU Chi-restraints excluded: chain D residue 1943 SER Chi-restraints excluded: chain D residue 1961 MET Chi-restraints excluded: chain D residue 2028 SER Chi-restraints excluded: chain D residue 2030 THR Chi-restraints excluded: chain D residue 2058 GLN Chi-restraints excluded: chain D residue 2086 MET Chi-restraints excluded: chain D residue 2090 VAL Chi-restraints excluded: chain D residue 2203 ASP Chi-restraints excluded: chain D residue 2229 MET Chi-restraints excluded: chain D residue 2249 ASP Chi-restraints excluded: chain D residue 2307 GLU Chi-restraints excluded: chain D residue 2551 ASN Chi-restraints excluded: chain D residue 2558 LEU Chi-restraints excluded: chain D residue 2579 LEU Chi-restraints excluded: chain D residue 2746 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 708 random chunks: chunk 446 optimal weight: 3.9990 chunk 598 optimal weight: 0.5980 chunk 172 optimal weight: 0.7980 chunk 517 optimal weight: 6.9990 chunk 82 optimal weight: 0.0870 chunk 156 optimal weight: 7.9990 chunk 562 optimal weight: 5.9990 chunk 235 optimal weight: 0.7980 chunk 577 optimal weight: 0.9990 chunk 71 optimal weight: 0.4980 chunk 103 optimal weight: 0.4980 overall best weight: 0.4958 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 57 HIS A 874 GLN ** A 914 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1274 HIS ** A1374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1952 GLN ** A2680 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 463 GLN ** B 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 764 ASN B 780 GLN B 782 ASN B 806 GLN ** B 897 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1274 HIS ** B1870 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 477 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 849 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D2551 ASN ** D2564 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2680 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4589 r_free = 0.4589 target = 0.200507 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.4192 r_free = 0.4192 target = 0.167232 restraints weight = 106743.862| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.4248 r_free = 0.4248 target = 0.172187 restraints weight = 56679.604| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.4289 r_free = 0.4289 target = 0.175695 restraints weight = 35902.843| |-----------------------------------------------------------------------------| r_work (final): 0.4275 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6441 moved from start: 0.2338 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.114 56844 Z= 0.187 Angle : 0.663 14.908 77040 Z= 0.324 Chirality : 0.042 0.253 8700 Planarity : 0.004 0.069 9992 Dihedral : 6.132 83.297 7778 Min Nonbonded Distance : 2.124 Molprobity Statistics. All-atom Clashscore : 16.75 Ramachandran Plot: Outliers : 0.14 % Allowed : 5.86 % Favored : 94.00 % Rotamer: Outliers : 3.78 % Allowed : 20.92 % Favored : 75.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.13 (0.10), residues: 7012 helix: 0.94 (0.10), residues: 2821 sheet: -0.22 (0.22), residues: 594 loop : -0.88 (0.11), residues: 3597 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.001 TRP C 651 HIS 0.014 0.001 HIS A1274 PHE 0.103 0.001 PHE C1951 TYR 0.026 0.001 TYR B1293 ARG 0.013 0.000 ARG A 831 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 17561.38 seconds wall clock time: 308 minutes 1.73 seconds (18481.73 seconds total)