Starting phenix.real_space_refine on Fri Mar 22 14:02:06 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6s8f_10120/03_2024/6s8f_10120_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6s8f_10120/03_2024/6s8f_10120.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6s8f_10120/03_2024/6s8f_10120.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6s8f_10120/03_2024/6s8f_10120.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6s8f_10120/03_2024/6s8f_10120_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6s8f_10120/03_2024/6s8f_10120_updated.pdb" } resolution = 4.0 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 6 5.49 5 Mg 2 5.21 5 S 96 5.16 5 C 21440 2.51 5 N 6016 2.21 5 O 6104 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "F ARG 971": "NH1" <-> "NH2" Residue "F ARG 1083": "NH1" <-> "NH2" Residue "F PHE 1124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 1334": "NH1" <-> "NH2" Residue "F ARG 1401": "NH1" <-> "NH2" Residue "F PHE 1417": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 1454": "NH1" <-> "NH2" Residue "F TYR 1481": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 1910": "NH1" <-> "NH2" Residue "F ARG 2020": "NH1" <-> "NH2" Residue "F ARG 2165": "NH1" <-> "NH2" Residue "F ARG 2202": "NH1" <-> "NH2" Residue "F ARG 2424": "NH1" <-> "NH2" Residue "F ARG 2427": "NH1" <-> "NH2" Residue "F ARG 2472": "NH1" <-> "NH2" Residue "F ARG 2495": "NH1" <-> "NH2" Residue "F ARG 2558": "NH1" <-> "NH2" Residue "H ARG 971": "NH1" <-> "NH2" Residue "H ARG 1083": "NH1" <-> "NH2" Residue "H PHE 1124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 1334": "NH1" <-> "NH2" Residue "H ARG 1401": "NH1" <-> "NH2" Residue "H PHE 1417": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 1454": "NH1" <-> "NH2" Residue "H TYR 1481": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 1910": "NH1" <-> "NH2" Residue "H ARG 2020": "NH1" <-> "NH2" Residue "H ARG 2165": "NH1" <-> "NH2" Residue "H ARG 2202": "NH1" <-> "NH2" Residue "H ARG 2424": "NH1" <-> "NH2" Residue "H ARG 2427": "NH1" <-> "NH2" Residue "H ARG 2472": "NH1" <-> "NH2" Residue "H ARG 2495": "NH1" <-> "NH2" Residue "H ARG 2558": "NH1" <-> "NH2" Time to flip residues: 0.08s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 33664 Number of models: 1 Model: "" Number of chains: 4 Chain: "F" Number of atoms: 16800 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2571, 16800 Classifications: {'peptide': 2571} Incomplete info: {'backbone_only': 13, 'truncation_to_alanine': 1276} Link IDs: {'CIS': 3, 'PTRANS': 56, 'TRANS': 2511} Chain breaks: 23 Unresolved non-hydrogen bonds: 3216 Unresolved non-hydrogen angles: 4422 Unresolved non-hydrogen dihedrals: 2087 Unresolved non-hydrogen chiralities: 118 Planarities with less than four sites: {'GLN:plan1': 17, 'HIS:plan': 7, 'ASN:plan1': 42, 'TYR:plan': 11, 'UNK:plan-1': 806, 'ASP:plan': 53, 'PHE:plan': 15, 'GLU:plan': 76, 'ARG:plan': 17} Unresolved non-hydrogen planarities: 1750 Chain: "H" Number of atoms: 16800 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2571, 16800 Classifications: {'peptide': 2571} Incomplete info: {'backbone_only': 13, 'truncation_to_alanine': 1276} Link IDs: {'CIS': 3, 'PTRANS': 56, 'TRANS': 2511} Chain breaks: 23 Unresolved non-hydrogen bonds: 3216 Unresolved non-hydrogen angles: 4422 Unresolved non-hydrogen dihedrals: 2087 Unresolved non-hydrogen chiralities: 118 Planarities with less than four sites: {'GLN:plan1': 17, 'HIS:plan': 7, 'ASN:plan1': 42, 'TYR:plan': 11, 'UNK:plan-1': 806, 'ASP:plan': 53, 'PHE:plan': 15, 'GLU:plan': 76, 'ARG:plan': 17} Unresolved non-hydrogen planarities: 1750 Chain: "F" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ANP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "H" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ANP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 18.21, per 1000 atoms: 0.54 Number of scatterers: 33664 At special positions: 0 Unit cell: (107.415, 213.745, 201.81, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 96 16.00 P 6 15.00 Mg 2 11.99 O 6104 8.00 N 6016 7.00 C 21440 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: 13.71 Conformation dependent library (CDL) restraints added in 5.3 seconds 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 9972 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 272 helices and 4 sheets defined 87.3% alpha, 0.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 15.68 Creating SS restraints... Processing helix chain 'F' and resid 10 through 17 removed outlier: 4.587A pdb=" N UNK F 14 " --> pdb=" O UNK F 10 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N UNK F 15 " --> pdb=" O UNK F 11 " (cutoff:3.500A) Processing helix chain 'F' and resid 26 through 34 Processing helix chain 'F' and resid 45 through 69 Processing helix chain 'F' and resid 77 through 96 removed outlier: 3.993A pdb=" N UNK F 88 " --> pdb=" O UNK F 84 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N UNK F 89 " --> pdb=" O UNK F 85 " (cutoff:3.500A) Processing helix chain 'F' and resid 105 through 116 Processing helix chain 'F' and resid 131 through 146 removed outlier: 3.846A pdb=" N UNK F 140 " --> pdb=" O UNK F 136 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N UNK F 141 " --> pdb=" O UNK F 137 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N UNK F 142 " --> pdb=" O UNK F 138 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N UNK F 143 " --> pdb=" O UNK F 139 " (cutoff:3.500A) removed outlier: 5.836A pdb=" N UNK F 144 " --> pdb=" O UNK F 140 " (cutoff:3.500A) removed outlier: 5.354A pdb=" N UNK F 145 " --> pdb=" O UNK F 141 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N UNK F 146 " --> pdb=" O UNK F 142 " (cutoff:3.500A) Processing helix chain 'F' and resid 153 through 171 Processing helix chain 'F' and resid 177 through 192 removed outlier: 4.099A pdb=" N UNK F 181 " --> pdb=" O UNK F 177 " (cutoff:3.500A) Processing helix chain 'F' and resid 210 through 225 Processing helix chain 'F' and resid 231 through 233 No H-bonds generated for 'chain 'F' and resid 231 through 233' Processing helix chain 'F' and resid 241 through 249 Processing helix chain 'F' and resid 257 through 264 Processing helix chain 'F' and resid 281 through 292 removed outlier: 3.621A pdb=" N UNK F 285 " --> pdb=" O UNK F 281 " (cutoff:3.500A) Processing helix chain 'F' and resid 295 through 303 Processing helix chain 'F' and resid 310 through 318 Processing helix chain 'F' and resid 323 through 331 Processing helix chain 'F' and resid 335 through 344 removed outlier: 3.852A pdb=" N UNK F 341 " --> pdb=" O UNK F 337 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N UNK F 344 " --> pdb=" O UNK F 340 " (cutoff:3.500A) Processing helix chain 'F' and resid 353 through 376 removed outlier: 4.142A pdb=" N UNK F 367 " --> pdb=" O UNK F 363 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N UNK F 368 " --> pdb=" O UNK F 364 " (cutoff:3.500A) Processing helix chain 'F' and resid 423 through 430 removed outlier: 4.555A pdb=" N UNK F 427 " --> pdb=" O UNK F 423 " (cutoff:3.500A) Processing helix chain 'F' and resid 446 through 459 removed outlier: 3.570A pdb=" N UNK F 451 " --> pdb=" O UNK F 447 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N UNK F 452 " --> pdb=" O UNK F 448 " (cutoff:3.500A) Processing helix chain 'F' and resid 474 through 488 Processing helix chain 'F' and resid 512 through 533 removed outlier: 3.897A pdb=" N UNK F 515 " --> pdb=" O UNK F 512 " (cutoff:3.500A) removed outlier: 6.325A pdb=" N UNK F 516 " --> pdb=" O UNK F 513 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N UNK F 517 " --> pdb=" O UNK F 514 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N UNK F 518 " --> pdb=" O UNK F 515 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N UNK F 519 " --> pdb=" O UNK F 516 " (cutoff:3.500A) removed outlier: 5.007A pdb=" N UNK F 528 " --> pdb=" O UNK F 525 " (cutoff:3.500A) removed outlier: 5.779A pdb=" N UNK F 529 " --> pdb=" O UNK F 526 " (cutoff:3.500A) Processing helix chain 'F' and resid 561 through 572 removed outlier: 3.963A pdb=" N UNK F 569 " --> pdb=" O UNK F 565 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N UNK F 570 " --> pdb=" O UNK F 566 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N UNK F 571 " --> pdb=" O UNK F 567 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N UNK F 572 " --> pdb=" O UNK F 568 " (cutoff:3.500A) Processing helix chain 'F' and resid 580 through 589 removed outlier: 4.475A pdb=" N UNK F 585 " --> pdb=" O UNK F 581 " (cutoff:3.500A) removed outlier: 4.787A pdb=" N UNK F 586 " --> pdb=" O UNK F 582 " (cutoff:3.500A) Processing helix chain 'F' and resid 603 through 607 Processing helix chain 'F' and resid 613 through 620 Processing helix chain 'F' and resid 627 through 638 Processing helix chain 'F' and resid 648 through 656 Processing helix chain 'F' and resid 667 through 677 removed outlier: 3.743A pdb=" N UNK F 671 " --> pdb=" O UNK F 667 " (cutoff:3.500A) Processing helix chain 'F' and resid 682 through 685 No H-bonds generated for 'chain 'F' and resid 682 through 685' Processing helix chain 'F' and resid 687 through 694 Processing helix chain 'F' and resid 713 through 718 Processing helix chain 'F' and resid 748 through 759 removed outlier: 4.290A pdb=" N UNK F 753 " --> pdb=" O UNK F 749 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N UNK F 759 " --> pdb=" O UNK F 755 " (cutoff:3.500A) Processing helix chain 'F' and resid 773 through 788 removed outlier: 3.781A pdb=" N UNK F 783 " --> pdb=" O UNK F 779 " (cutoff:3.500A) Processing helix chain 'F' and resid 799 through 808 Processing helix chain 'F' and resid 821 through 835 removed outlier: 3.604A pdb=" N UNK F 834 " --> pdb=" O UNK F 830 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N UNK F 835 " --> pdb=" O UNK F 831 " (cutoff:3.500A) Processing helix chain 'F' and resid 840 through 849 Processing helix chain 'F' and resid 862 through 866 Processing helix chain 'F' and resid 884 through 898 removed outlier: 3.928A pdb=" N UNK F 894 " --> pdb=" O UNK F 890 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N UNK F 895 " --> pdb=" O UNK F 891 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N UNK F 896 " --> pdb=" O UNK F 892 " (cutoff:3.500A) Processing helix chain 'F' and resid 904 through 917 removed outlier: 4.707A pdb=" N UNK F 909 " --> pdb=" O UNK F 905 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N UNK F 910 " --> pdb=" O UNK F 906 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N UNK F 911 " --> pdb=" O UNK F 907 " (cutoff:3.500A) removed outlier: 4.991A pdb=" N UNK F 912 " --> pdb=" O UNK F 908 " (cutoff:3.500A) Processing helix chain 'F' and resid 927 through 942 removed outlier: 3.625A pdb=" N UNK F 931 " --> pdb=" O UNK F 927 " (cutoff:3.500A) Processing helix chain 'F' and resid 949 through 963 Processing helix chain 'F' and resid 972 through 978 Processing helix chain 'F' and resid 983 through 989 removed outlier: 4.326A pdb=" N LEU F 988 " --> pdb=" O CYS F 984 " (cutoff:3.500A) Processing helix chain 'F' and resid 994 through 1000 removed outlier: 3.601A pdb=" N ASN F 998 " --> pdb=" O ILE F 994 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N SER F 999 " --> pdb=" O ASN F 995 " (cutoff:3.500A) Processing helix chain 'F' and resid 1003 through 1015 Processing helix chain 'F' and resid 1025 through 1032 removed outlier: 3.510A pdb=" N ILE F1030 " --> pdb=" O PRO F1026 " (cutoff:3.500A) Processing helix chain 'F' and resid 1038 through 1046 removed outlier: 3.555A pdb=" N VAL F1046 " --> pdb=" O MET F1042 " (cutoff:3.500A) Processing helix chain 'F' and resid 1057 through 1071 Processing helix chain 'F' and resid 1085 through 1089 Processing helix chain 'F' and resid 1134 through 1140 removed outlier: 3.638A pdb=" N SER F1139 " --> pdb=" O PHE F1135 " (cutoff:3.500A) Processing helix chain 'F' and resid 1153 through 1159 Processing helix chain 'F' and resid 1164 through 1170 Processing helix chain 'F' and resid 1172 through 1178 removed outlier: 3.929A pdb=" N ILE F1176 " --> pdb=" O TYR F1172 " (cutoff:3.500A) Proline residue: F1177 - end of helix No H-bonds generated for 'chain 'F' and resid 1172 through 1178' Processing helix chain 'F' and resid 1201 through 1207 Processing helix chain 'F' and resid 1209 through 1218 Processing helix chain 'F' and resid 1227 through 1235 Processing helix chain 'F' and resid 1244 through 1252 removed outlier: 4.055A pdb=" N SER F1252 " --> pdb=" O ASN F1248 " (cutoff:3.500A) Processing helix chain 'F' and resid 1267 through 1275 removed outlier: 3.663A pdb=" N VAL F1270 " --> pdb=" O ALA F1267 " (cutoff:3.500A) Processing helix chain 'F' and resid 1281 through 1297 Processing helix chain 'F' and resid 1301 through 1317 removed outlier: 3.579A pdb=" N LYS F1312 " --> pdb=" O ALA F1308 " (cutoff:3.500A) Processing helix chain 'F' and resid 1325 through 1341 removed outlier: 3.842A pdb=" N ARG F1334 " --> pdb=" O PHE F1330 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N LYS F1337 " --> pdb=" O ILE F1333 " (cutoff:3.500A) removed outlier: 7.043A pdb=" N PHE F1338 " --> pdb=" O ARG F1334 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N LEU F1339 " --> pdb=" O LEU F1335 " (cutoff:3.500A) removed outlier: 5.475A pdb=" N ILE F1340 " --> pdb=" O SER F1336 " (cutoff:3.500A) removed outlier: 5.744A pdb=" N ASP F1341 " --> pdb=" O LYS F1337 " (cutoff:3.500A) Processing helix chain 'F' and resid 1345 through 1361 removed outlier: 3.991A pdb=" N ILE F1351 " --> pdb=" O GLU F1347 " (cutoff:3.500A) Processing helix chain 'F' and resid 1367 through 1382 Proline residue: F1371 - end of helix removed outlier: 3.964A pdb=" N CYS F1375 " --> pdb=" O ASN F1372 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ILE F1377 " --> pdb=" O PHE F1374 " (cutoff:3.500A) Processing helix chain 'F' and resid 1389 through 1399 removed outlier: 3.547A pdb=" N LEU F1397 " --> pdb=" O GLN F1393 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N LEU F1398 " --> pdb=" O ALA F1394 " (cutoff:3.500A) removed outlier: 4.663A pdb=" N GLU F1399 " --> pdb=" O ILE F1395 " (cutoff:3.500A) Processing helix chain 'F' and resid 1406 through 1416 Processing helix chain 'F' and resid 1423 through 1427 removed outlier: 4.157A pdb=" N TYR F1426 " --> pdb=" O ASP F1423 " (cutoff:3.500A) Processing helix chain 'F' and resid 1430 through 1433 No H-bonds generated for 'chain 'F' and resid 1430 through 1433' Processing helix chain 'F' and resid 1439 through 1451 removed outlier: 4.867A pdb=" N TYR F1451 " --> pdb=" O LEU F1447 " (cutoff:3.500A) Processing helix chain 'F' and resid 1457 through 1460 No H-bonds generated for 'chain 'F' and resid 1457 through 1460' Processing helix chain 'F' and resid 1485 through 1505 removed outlier: 4.791A pdb=" N ARG F1495 " --> pdb=" O ALA F1491 " (cutoff:3.500A) removed outlier: 5.544A pdb=" N ARG F1496 " --> pdb=" O ALA F1492 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLN F1503 " --> pdb=" O GLN F1499 " (cutoff:3.500A) Processing helix chain 'F' and resid 1514 through 1523 Processing helix chain 'F' and resid 1530 through 1540 removed outlier: 3.665A pdb=" N GLN F1534 " --> pdb=" O HIS F1530 " (cutoff:3.500A) Processing helix chain 'F' and resid 1543 through 1547 removed outlier: 3.829A pdb=" N ASP F1547 " --> pdb=" O GLU F1544 " (cutoff:3.500A) Processing helix chain 'F' and resid 1551 through 1564 Processing helix chain 'F' and resid 1577 through 1580 No H-bonds generated for 'chain 'F' and resid 1577 through 1580' Processing helix chain 'F' and resid 1590 through 1596 Processing helix chain 'F' and resid 1612 through 1614 No H-bonds generated for 'chain 'F' and resid 1612 through 1614' Processing helix chain 'F' and resid 1623 through 1638 removed outlier: 3.658A pdb=" N GLN F1637 " --> pdb=" O SER F1633 " (cutoff:3.500A) Processing helix chain 'F' and resid 1644 through 1653 Proline residue: F1650 - end of helix Processing helix chain 'F' and resid 1658 through 1672 removed outlier: 4.498A pdb=" N THR F1664 " --> pdb=" O GLU F1660 " (cutoff:3.500A) removed outlier: 5.342A pdb=" N ASP F1665 " --> pdb=" O LEU F1661 " (cutoff:3.500A) Processing helix chain 'F' and resid 1675 through 1688 removed outlier: 4.299A pdb=" N ASN F1680 " --> pdb=" O LYS F1676 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ARG F1684 " --> pdb=" O ASN F1680 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE F1685 " --> pdb=" O TRP F1681 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLN F1688 " --> pdb=" O ARG F1684 " (cutoff:3.500A) Processing helix chain 'F' and resid 1691 through 1693 No H-bonds generated for 'chain 'F' and resid 1691 through 1693' Processing helix chain 'F' and resid 1698 through 1717 Processing helix chain 'F' and resid 1721 through 1729 removed outlier: 3.747A pdb=" N ARG F1725 " --> pdb=" O ARG F1721 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N SER F1729 " --> pdb=" O ARG F1725 " (cutoff:3.500A) Processing helix chain 'F' and resid 1732 through 1741 removed outlier: 3.922A pdb=" N LEU F1740 " --> pdb=" O CYS F1736 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N LYS F1741 " --> pdb=" O GLN F1737 " (cutoff:3.500A) Processing helix chain 'F' and resid 1745 through 1755 Processing helix chain 'F' and resid 1760 through 1762 No H-bonds generated for 'chain 'F' and resid 1760 through 1762' Processing helix chain 'F' and resid 1765 through 1773 removed outlier: 4.142A pdb=" N LYS F1770 " --> pdb=" O ASN F1766 " (cutoff:3.500A) Processing helix chain 'F' and resid 1781 through 1783 No H-bonds generated for 'chain 'F' and resid 1781 through 1783' Processing helix chain 'F' and resid 1790 through 1799 Processing helix chain 'F' and resid 1804 through 1821 removed outlier: 5.704A pdb=" N THR F1820 " --> pdb=" O ASP F1816 " (cutoff:3.500A) removed outlier: 5.903A pdb=" N THR F1821 " --> pdb=" O ALA F1817 " (cutoff:3.500A) Processing helix chain 'F' and resid 1825 through 1837 removed outlier: 3.586A pdb=" N SER F1829 " --> pdb=" O GLU F1826 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N ILE F1831 " --> pdb=" O GLU F1828 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LYS F1832 " --> pdb=" O SER F1829 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N GLU F1835 " --> pdb=" O LYS F1832 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP F1836 " --> pdb=" O ALA F1833 " (cutoff:3.500A) Processing helix chain 'F' and resid 1840 through 1844 Processing helix chain 'F' and resid 1856 through 1863 Processing helix chain 'F' and resid 1878 through 1886 Processing helix chain 'F' and resid 1895 through 1908 Processing helix chain 'F' and resid 1916 through 1935 removed outlier: 5.003A pdb=" N ILE F1935 " --> pdb=" O LYS F1931 " (cutoff:3.500A) Processing helix chain 'F' and resid 1942 through 1958 removed outlier: 3.867A pdb=" N GLU F1955 " --> pdb=" O LYS F1951 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LEU F1957 " --> pdb=" O ASP F1953 " (cutoff:3.500A) Processing helix chain 'F' and resid 1962 through 1985 removed outlier: 5.167A pdb=" N THR F1967 " --> pdb=" O TYR F1963 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N THR F1968 " --> pdb=" O ASP F1964 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N ASP F1985 " --> pdb=" O ARG F1981 " (cutoff:3.500A) Processing helix chain 'F' and resid 1988 through 2011 removed outlier: 3.663A pdb=" N LYS F1992 " --> pdb=" O VAL F1988 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N TYR F1993 " --> pdb=" O LYS F1989 " (cutoff:3.500A) Processing helix chain 'F' and resid 2015 through 2033 removed outlier: 3.699A pdb=" N ARG F2020 " --> pdb=" O GLN F2016 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASN F2021 " --> pdb=" O ASP F2017 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ASN F2031 " --> pdb=" O LYS F2027 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N ILE F2032 " --> pdb=" O THR F2028 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N ALA F2033 " --> pdb=" O VAL F2029 " (cutoff:3.500A) Processing helix chain 'F' and resid 2039 through 2059 Processing helix chain 'F' and resid 2065 through 2079 Processing helix chain 'F' and resid 2082 through 2084 No H-bonds generated for 'chain 'F' and resid 2082 through 2084' Processing helix chain 'F' and resid 2108 through 2111 No H-bonds generated for 'chain 'F' and resid 2108 through 2111' Processing helix chain 'F' and resid 2117 through 2123 Processing helix chain 'F' and resid 2138 through 2158 removed outlier: 3.578A pdb=" N PHE F2142 " --> pdb=" O CYS F2138 " (cutoff:3.500A) Processing helix chain 'F' and resid 2162 through 2179 removed outlier: 3.575A pdb=" N HIS F2167 " --> pdb=" O GLU F2163 " (cutoff:3.500A) Processing helix chain 'F' and resid 2201 through 2236 Processing helix chain 'F' and resid 2245 through 2256 removed outlier: 3.945A pdb=" N LYS F2249 " --> pdb=" O ASP F2245 " (cutoff:3.500A) removed outlier: 5.112A pdb=" N GLY F2252 " --> pdb=" O ASP F2248 " (cutoff:3.500A) removed outlier: 5.765A pdb=" N PHE F2255 " --> pdb=" O CYS F2251 " (cutoff:3.500A) Processing helix chain 'F' and resid 2261 through 2265 Processing helix chain 'F' and resid 2267 through 2270 No H-bonds generated for 'chain 'F' and resid 2267 through 2270' Processing helix chain 'F' and resid 2276 through 2281 removed outlier: 3.560A pdb=" N LEU F2280 " --> pdb=" O TRP F2277 " (cutoff:3.500A) Proline residue: F2281 - end of helix Processing helix chain 'F' and resid 2284 through 2287 No H-bonds generated for 'chain 'F' and resid 2284 through 2287' Processing helix chain 'F' and resid 2299 through 2311 removed outlier: 3.558A pdb=" N ARG F2307 " --> pdb=" O LEU F2303 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N TYR F2310 " --> pdb=" O LYS F2306 " (cutoff:3.500A) Processing helix chain 'F' and resid 2317 through 2326 Processing helix chain 'F' and resid 2334 through 2351 removed outlier: 3.580A pdb=" N LYS F2339 " --> pdb=" O ASN F2335 " (cutoff:3.500A) Processing helix chain 'F' and resid 2358 through 2361 No H-bonds generated for 'chain 'F' and resid 2358 through 2361' Processing helix chain 'F' and resid 2363 through 2376 Processing helix chain 'F' and resid 2396 through 2401 Processing helix chain 'F' and resid 2473 through 2490 removed outlier: 4.172A pdb=" N ASN F2490 " --> pdb=" O LYS F2486 " (cutoff:3.500A) Processing helix chain 'F' and resid 2492 through 2495 No H-bonds generated for 'chain 'F' and resid 2492 through 2495' Processing helix chain 'F' and resid 2525 through 2532 Processing helix chain 'F' and resid 2540 through 2549 removed outlier: 3.577A pdb=" N ARG F2544 " --> pdb=" O PHE F2540 " (cutoff:3.500A) Processing helix chain 'F' and resid 2555 through 2568 removed outlier: 4.346A pdb=" N GLU F2568 " --> pdb=" O LYS F2564 " (cutoff:3.500A) Processing helix chain 'F' and resid 2573 through 2580 removed outlier: 4.196A pdb=" N SER F2580 " --> pdb=" O PHE F2577 " (cutoff:3.500A) Processing helix chain 'F' and resid 2584 through 2607 removed outlier: 4.459A pdb=" N GLU F2589 " --> pdb=" O LEU F2585 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LYS F2596 " --> pdb=" O LYS F2592 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL F2604 " --> pdb=" O ALA F2600 " (cutoff:3.500A) Processing helix chain 'F' and resid 2638 through 2640 No H-bonds generated for 'chain 'F' and resid 2638 through 2640' Processing helix chain 'F' and resid 2654 through 2659 Processing helix chain 'F' and resid 2669 through 2682 removed outlier: 3.761A pdb=" N VAL F2679 " --> pdb=" O ARG F2675 " (cutoff:3.500A) Processing helix chain 'F' and resid 2685 through 2693 removed outlier: 4.395A pdb=" N ILE F2693 " --> pdb=" O CYS F2689 " (cutoff:3.500A) Processing helix chain 'F' and resid 2708 through 2716 Processing helix chain 'F' and resid 2737 through 2753 removed outlier: 3.699A pdb=" N MET F2753 " --> pdb=" O GLU F2749 " (cutoff:3.500A) Processing helix chain 'F' and resid 2759 through 2770 removed outlier: 3.918A pdb=" N GLN F2764 " --> pdb=" O GLU F2760 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LEU F2766 " --> pdb=" O SER F2762 " (cutoff:3.500A) Processing helix chain 'F' and resid 2773 through 2776 No H-bonds generated for 'chain 'F' and resid 2773 through 2776' Processing helix chain 'H' and resid 10 through 17 removed outlier: 4.628A pdb=" N UNK H 14 " --> pdb=" O UNK H 10 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N UNK H 15 " --> pdb=" O UNK H 11 " (cutoff:3.500A) Processing helix chain 'H' and resid 26 through 34 Processing helix chain 'H' and resid 45 through 69 Processing helix chain 'H' and resid 77 through 96 removed outlier: 3.970A pdb=" N UNK H 88 " --> pdb=" O UNK H 84 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N UNK H 89 " --> pdb=" O UNK H 85 " (cutoff:3.500A) Processing helix chain 'H' and resid 105 through 116 Processing helix chain 'H' and resid 131 through 146 removed outlier: 3.924A pdb=" N UNK H 140 " --> pdb=" O UNK H 136 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N UNK H 141 " --> pdb=" O UNK H 137 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N UNK H 142 " --> pdb=" O UNK H 138 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N UNK H 143 " --> pdb=" O UNK H 139 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N UNK H 144 " --> pdb=" O UNK H 140 " (cutoff:3.500A) removed outlier: 5.373A pdb=" N UNK H 145 " --> pdb=" O UNK H 141 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N UNK H 146 " --> pdb=" O UNK H 142 " (cutoff:3.500A) Processing helix chain 'H' and resid 153 through 171 Processing helix chain 'H' and resid 175 through 192 removed outlier: 4.164A pdb=" N UNK H 180 " --> pdb=" O UNK H 176 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N UNK H 181 " --> pdb=" O UNK H 177 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N UNK H 183 " --> pdb=" O UNK H 179 " (cutoff:3.500A) Processing helix chain 'H' and resid 210 through 225 Processing helix chain 'H' and resid 231 through 233 No H-bonds generated for 'chain 'H' and resid 231 through 233' Processing helix chain 'H' and resid 241 through 249 Processing helix chain 'H' and resid 255 through 264 removed outlier: 3.502A pdb=" N UNK H 258 " --> pdb=" O UNK H 255 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N UNK H 263 " --> pdb=" O UNK H 260 " (cutoff:3.500A) Processing helix chain 'H' and resid 281 through 292 removed outlier: 3.617A pdb=" N UNK H 285 " --> pdb=" O UNK H 281 " (cutoff:3.500A) Processing helix chain 'H' and resid 295 through 303 Processing helix chain 'H' and resid 310 through 318 Processing helix chain 'H' and resid 323 through 331 Processing helix chain 'H' and resid 335 through 344 removed outlier: 3.865A pdb=" N UNK H 341 " --> pdb=" O UNK H 337 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N UNK H 344 " --> pdb=" O UNK H 340 " (cutoff:3.500A) Processing helix chain 'H' and resid 353 through 376 removed outlier: 4.135A pdb=" N UNK H 367 " --> pdb=" O UNK H 363 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N UNK H 368 " --> pdb=" O UNK H 364 " (cutoff:3.500A) Processing helix chain 'H' and resid 423 through 430 removed outlier: 4.564A pdb=" N UNK H 427 " --> pdb=" O UNK H 423 " (cutoff:3.500A) Processing helix chain 'H' and resid 446 through 459 removed outlier: 3.580A pdb=" N UNK H 451 " --> pdb=" O UNK H 447 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N UNK H 452 " --> pdb=" O UNK H 448 " (cutoff:3.500A) Processing helix chain 'H' and resid 474 through 488 Processing helix chain 'H' and resid 512 through 533 removed outlier: 3.880A pdb=" N UNK H 515 " --> pdb=" O UNK H 512 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N UNK H 516 " --> pdb=" O UNK H 513 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N UNK H 517 " --> pdb=" O UNK H 514 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N UNK H 518 " --> pdb=" O UNK H 515 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N UNK H 519 " --> pdb=" O UNK H 516 " (cutoff:3.500A) removed outlier: 5.007A pdb=" N UNK H 528 " --> pdb=" O UNK H 525 " (cutoff:3.500A) removed outlier: 5.780A pdb=" N UNK H 529 " --> pdb=" O UNK H 526 " (cutoff:3.500A) Processing helix chain 'H' and resid 561 through 572 removed outlier: 3.908A pdb=" N UNK H 569 " --> pdb=" O UNK H 565 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N UNK H 570 " --> pdb=" O UNK H 566 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N UNK H 571 " --> pdb=" O UNK H 567 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N UNK H 572 " --> pdb=" O UNK H 568 " (cutoff:3.500A) Processing helix chain 'H' and resid 580 through 589 removed outlier: 4.492A pdb=" N UNK H 585 " --> pdb=" O UNK H 581 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N UNK H 586 " --> pdb=" O UNK H 582 " (cutoff:3.500A) Processing helix chain 'H' and resid 603 through 607 Processing helix chain 'H' and resid 613 through 620 Processing helix chain 'H' and resid 627 through 638 Processing helix chain 'H' and resid 648 through 656 Processing helix chain 'H' and resid 667 through 677 removed outlier: 3.733A pdb=" N UNK H 671 " --> pdb=" O UNK H 667 " (cutoff:3.500A) Processing helix chain 'H' and resid 682 through 685 No H-bonds generated for 'chain 'H' and resid 682 through 685' Processing helix chain 'H' and resid 687 through 694 Processing helix chain 'H' and resid 713 through 718 Processing helix chain 'H' and resid 748 through 759 removed outlier: 4.286A pdb=" N UNK H 753 " --> pdb=" O UNK H 749 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N UNK H 759 " --> pdb=" O UNK H 755 " (cutoff:3.500A) Processing helix chain 'H' and resid 773 through 788 removed outlier: 3.780A pdb=" N UNK H 783 " --> pdb=" O UNK H 779 " (cutoff:3.500A) Processing helix chain 'H' and resid 799 through 808 Processing helix chain 'H' and resid 821 through 835 removed outlier: 3.586A pdb=" N UNK H 834 " --> pdb=" O UNK H 830 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N UNK H 835 " --> pdb=" O UNK H 831 " (cutoff:3.500A) Processing helix chain 'H' and resid 840 through 849 Processing helix chain 'H' and resid 862 through 866 Processing helix chain 'H' and resid 884 through 898 removed outlier: 3.917A pdb=" N UNK H 894 " --> pdb=" O UNK H 890 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N UNK H 895 " --> pdb=" O UNK H 891 " (cutoff:3.500A) Processing helix chain 'H' and resid 904 through 917 removed outlier: 4.673A pdb=" N UNK H 909 " --> pdb=" O UNK H 905 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N UNK H 910 " --> pdb=" O UNK H 906 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N UNK H 911 " --> pdb=" O UNK H 907 " (cutoff:3.500A) removed outlier: 5.003A pdb=" N UNK H 912 " --> pdb=" O UNK H 908 " (cutoff:3.500A) Processing helix chain 'H' and resid 927 through 942 removed outlier: 3.628A pdb=" N UNK H 931 " --> pdb=" O UNK H 927 " (cutoff:3.500A) Processing helix chain 'H' and resid 949 through 963 Processing helix chain 'H' and resid 972 through 978 Processing helix chain 'H' and resid 983 through 989 removed outlier: 4.325A pdb=" N LEU H 988 " --> pdb=" O CYS H 984 " (cutoff:3.500A) Processing helix chain 'H' and resid 994 through 1000 removed outlier: 3.608A pdb=" N ASN H 998 " --> pdb=" O ILE H 994 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N SER H 999 " --> pdb=" O ASN H 995 " (cutoff:3.500A) Processing helix chain 'H' and resid 1003 through 1015 Processing helix chain 'H' and resid 1025 through 1032 removed outlier: 3.508A pdb=" N ILE H1030 " --> pdb=" O PRO H1026 " (cutoff:3.500A) Processing helix chain 'H' and resid 1038 through 1046 removed outlier: 3.557A pdb=" N VAL H1046 " --> pdb=" O MET H1042 " (cutoff:3.500A) Processing helix chain 'H' and resid 1057 through 1071 Processing helix chain 'H' and resid 1085 through 1089 Processing helix chain 'H' and resid 1134 through 1140 removed outlier: 3.636A pdb=" N SER H1139 " --> pdb=" O PHE H1135 " (cutoff:3.500A) Processing helix chain 'H' and resid 1153 through 1159 Processing helix chain 'H' and resid 1164 through 1170 Processing helix chain 'H' and resid 1172 through 1178 removed outlier: 3.932A pdb=" N ILE H1176 " --> pdb=" O TYR H1172 " (cutoff:3.500A) Proline residue: H1177 - end of helix No H-bonds generated for 'chain 'H' and resid 1172 through 1178' Processing helix chain 'H' and resid 1201 through 1207 Processing helix chain 'H' and resid 1209 through 1218 Processing helix chain 'H' and resid 1227 through 1235 Processing helix chain 'H' and resid 1244 through 1252 removed outlier: 4.085A pdb=" N SER H1252 " --> pdb=" O ASN H1248 " (cutoff:3.500A) Processing helix chain 'H' and resid 1267 through 1274 removed outlier: 3.637A pdb=" N VAL H1270 " --> pdb=" O ALA H1267 " (cutoff:3.500A) Processing helix chain 'H' and resid 1281 through 1297 Processing helix chain 'H' and resid 1301 through 1317 removed outlier: 3.580A pdb=" N LYS H1312 " --> pdb=" O ALA H1308 " (cutoff:3.500A) Processing helix chain 'H' and resid 1325 through 1341 removed outlier: 3.835A pdb=" N ARG H1334 " --> pdb=" O PHE H1330 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N LYS H1337 " --> pdb=" O ILE H1333 " (cutoff:3.500A) removed outlier: 7.042A pdb=" N PHE H1338 " --> pdb=" O ARG H1334 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N LEU H1339 " --> pdb=" O LEU H1335 " (cutoff:3.500A) removed outlier: 5.472A pdb=" N ILE H1340 " --> pdb=" O SER H1336 " (cutoff:3.500A) removed outlier: 5.735A pdb=" N ASP H1341 " --> pdb=" O LYS H1337 " (cutoff:3.500A) Processing helix chain 'H' and resid 1345 through 1361 removed outlier: 3.987A pdb=" N ILE H1351 " --> pdb=" O GLU H1347 " (cutoff:3.500A) Processing helix chain 'H' and resid 1367 through 1382 Proline residue: H1371 - end of helix removed outlier: 3.961A pdb=" N CYS H1375 " --> pdb=" O ASN H1372 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ILE H1377 " --> pdb=" O PHE H1374 " (cutoff:3.500A) Processing helix chain 'H' and resid 1389 through 1399 removed outlier: 3.569A pdb=" N LEU H1397 " --> pdb=" O GLN H1393 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU H1398 " --> pdb=" O ALA H1394 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N GLU H1399 " --> pdb=" O ILE H1395 " (cutoff:3.500A) Processing helix chain 'H' and resid 1406 through 1416 Processing helix chain 'H' and resid 1423 through 1427 removed outlier: 4.157A pdb=" N TYR H1426 " --> pdb=" O ASP H1423 " (cutoff:3.500A) Processing helix chain 'H' and resid 1430 through 1433 No H-bonds generated for 'chain 'H' and resid 1430 through 1433' Processing helix chain 'H' and resid 1439 through 1451 removed outlier: 4.872A pdb=" N TYR H1451 " --> pdb=" O LEU H1447 " (cutoff:3.500A) Processing helix chain 'H' and resid 1457 through 1460 No H-bonds generated for 'chain 'H' and resid 1457 through 1460' Processing helix chain 'H' and resid 1485 through 1505 removed outlier: 4.790A pdb=" N ARG H1495 " --> pdb=" O ALA H1491 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG H1496 " --> pdb=" O ALA H1492 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLN H1503 " --> pdb=" O GLN H1499 " (cutoff:3.500A) Processing helix chain 'H' and resid 1514 through 1523 Processing helix chain 'H' and resid 1530 through 1540 removed outlier: 3.646A pdb=" N GLN H1534 " --> pdb=" O HIS H1530 " (cutoff:3.500A) Processing helix chain 'H' and resid 1543 through 1547 removed outlier: 3.825A pdb=" N ASP H1547 " --> pdb=" O GLU H1544 " (cutoff:3.500A) Processing helix chain 'H' and resid 1551 through 1564 Processing helix chain 'H' and resid 1577 through 1580 No H-bonds generated for 'chain 'H' and resid 1577 through 1580' Processing helix chain 'H' and resid 1590 through 1596 Processing helix chain 'H' and resid 1612 through 1614 No H-bonds generated for 'chain 'H' and resid 1612 through 1614' Processing helix chain 'H' and resid 1623 through 1638 removed outlier: 3.645A pdb=" N GLN H1637 " --> pdb=" O SER H1633 " (cutoff:3.500A) Processing helix chain 'H' and resid 1644 through 1653 Proline residue: H1650 - end of helix Processing helix chain 'H' and resid 1658 through 1672 removed outlier: 4.494A pdb=" N THR H1664 " --> pdb=" O GLU H1660 " (cutoff:3.500A) removed outlier: 5.344A pdb=" N ASP H1665 " --> pdb=" O LEU H1661 " (cutoff:3.500A) Processing helix chain 'H' and resid 1675 through 1688 removed outlier: 4.304A pdb=" N ASN H1680 " --> pdb=" O LYS H1676 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ARG H1684 " --> pdb=" O ASN H1680 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N ILE H1685 " --> pdb=" O TRP H1681 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN H1688 " --> pdb=" O ARG H1684 " (cutoff:3.500A) Processing helix chain 'H' and resid 1691 through 1693 No H-bonds generated for 'chain 'H' and resid 1691 through 1693' Processing helix chain 'H' and resid 1698 through 1717 Processing helix chain 'H' and resid 1723 through 1729 removed outlier: 4.542A pdb=" N SER H1729 " --> pdb=" O ARG H1725 " (cutoff:3.500A) Processing helix chain 'H' and resid 1732 through 1741 removed outlier: 3.920A pdb=" N LEU H1740 " --> pdb=" O CYS H1736 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LYS H1741 " --> pdb=" O GLN H1737 " (cutoff:3.500A) Processing helix chain 'H' and resid 1745 through 1755 Processing helix chain 'H' and resid 1760 through 1762 No H-bonds generated for 'chain 'H' and resid 1760 through 1762' Processing helix chain 'H' and resid 1765 through 1773 removed outlier: 4.130A pdb=" N LYS H1770 " --> pdb=" O ASN H1766 " (cutoff:3.500A) Processing helix chain 'H' and resid 1781 through 1783 No H-bonds generated for 'chain 'H' and resid 1781 through 1783' Processing helix chain 'H' and resid 1790 through 1799 Processing helix chain 'H' and resid 1804 through 1821 removed outlier: 5.697A pdb=" N THR H1820 " --> pdb=" O ASP H1816 " (cutoff:3.500A) removed outlier: 5.905A pdb=" N THR H1821 " --> pdb=" O ALA H1817 " (cutoff:3.500A) Processing helix chain 'H' and resid 1825 through 1837 removed outlier: 3.573A pdb=" N SER H1829 " --> pdb=" O GLU H1826 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N ILE H1831 " --> pdb=" O GLU H1828 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LYS H1832 " --> pdb=" O SER H1829 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N GLU H1835 " --> pdb=" O LYS H1832 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ASP H1836 " --> pdb=" O ALA H1833 " (cutoff:3.500A) Processing helix chain 'H' and resid 1840 through 1844 Processing helix chain 'H' and resid 1856 through 1863 Processing helix chain 'H' and resid 1878 through 1886 Processing helix chain 'H' and resid 1895 through 1908 Processing helix chain 'H' and resid 1916 through 1935 removed outlier: 5.004A pdb=" N ILE H1935 " --> pdb=" O LYS H1931 " (cutoff:3.500A) Processing helix chain 'H' and resid 1942 through 1958 removed outlier: 3.869A pdb=" N GLU H1955 " --> pdb=" O LYS H1951 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LEU H1957 " --> pdb=" O ASP H1953 " (cutoff:3.500A) Processing helix chain 'H' and resid 1962 through 1985 removed outlier: 5.169A pdb=" N THR H1967 " --> pdb=" O TYR H1963 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N THR H1968 " --> pdb=" O ASP H1964 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N ASP H1985 " --> pdb=" O ARG H1981 " (cutoff:3.500A) Processing helix chain 'H' and resid 1988 through 2011 removed outlier: 3.655A pdb=" N LYS H1992 " --> pdb=" O VAL H1988 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N TYR H1993 " --> pdb=" O LYS H1989 " (cutoff:3.500A) Processing helix chain 'H' and resid 2015 through 2033 removed outlier: 3.703A pdb=" N ARG H2020 " --> pdb=" O GLN H2016 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASN H2021 " --> pdb=" O ASP H2017 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ASN H2031 " --> pdb=" O LYS H2027 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N ILE H2032 " --> pdb=" O THR H2028 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N ALA H2033 " --> pdb=" O VAL H2029 " (cutoff:3.500A) Processing helix chain 'H' and resid 2039 through 2059 Processing helix chain 'H' and resid 2065 through 2079 Processing helix chain 'H' and resid 2082 through 2084 No H-bonds generated for 'chain 'H' and resid 2082 through 2084' Processing helix chain 'H' and resid 2108 through 2111 No H-bonds generated for 'chain 'H' and resid 2108 through 2111' Processing helix chain 'H' and resid 2117 through 2123 Processing helix chain 'H' and resid 2138 through 2158 removed outlier: 3.578A pdb=" N PHE H2142 " --> pdb=" O CYS H2138 " (cutoff:3.500A) Processing helix chain 'H' and resid 2162 through 2179 removed outlier: 3.552A pdb=" N HIS H2167 " --> pdb=" O GLU H2163 " (cutoff:3.500A) Processing helix chain 'H' and resid 2201 through 2236 Processing helix chain 'H' and resid 2245 through 2256 removed outlier: 3.943A pdb=" N LYS H2249 " --> pdb=" O ASP H2245 " (cutoff:3.500A) removed outlier: 5.118A pdb=" N GLY H2252 " --> pdb=" O ASP H2248 " (cutoff:3.500A) removed outlier: 5.771A pdb=" N PHE H2255 " --> pdb=" O CYS H2251 " (cutoff:3.500A) Processing helix chain 'H' and resid 2261 through 2265 Processing helix chain 'H' and resid 2267 through 2270 No H-bonds generated for 'chain 'H' and resid 2267 through 2270' Processing helix chain 'H' and resid 2276 through 2281 removed outlier: 3.560A pdb=" N LEU H2280 " --> pdb=" O TRP H2277 " (cutoff:3.500A) Proline residue: H2281 - end of helix Processing helix chain 'H' and resid 2284 through 2287 No H-bonds generated for 'chain 'H' and resid 2284 through 2287' Processing helix chain 'H' and resid 2299 through 2311 removed outlier: 3.549A pdb=" N ARG H2307 " --> pdb=" O LEU H2303 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N TYR H2310 " --> pdb=" O LYS H2306 " (cutoff:3.500A) Processing helix chain 'H' and resid 2317 through 2324 Processing helix chain 'H' and resid 2334 through 2351 removed outlier: 3.578A pdb=" N LYS H2339 " --> pdb=" O ASN H2335 " (cutoff:3.500A) Processing helix chain 'H' and resid 2358 through 2361 No H-bonds generated for 'chain 'H' and resid 2358 through 2361' Processing helix chain 'H' and resid 2363 through 2376 Processing helix chain 'H' and resid 2396 through 2401 Processing helix chain 'H' and resid 2473 through 2490 removed outlier: 4.173A pdb=" N ASN H2490 " --> pdb=" O LYS H2486 " (cutoff:3.500A) Processing helix chain 'H' and resid 2492 through 2495 No H-bonds generated for 'chain 'H' and resid 2492 through 2495' Processing helix chain 'H' and resid 2525 through 2532 Processing helix chain 'H' and resid 2540 through 2549 removed outlier: 3.577A pdb=" N ARG H2544 " --> pdb=" O PHE H2540 " (cutoff:3.500A) Processing helix chain 'H' and resid 2555 through 2568 removed outlier: 4.345A pdb=" N GLU H2568 " --> pdb=" O LYS H2564 " (cutoff:3.500A) Processing helix chain 'H' and resid 2573 through 2580 removed outlier: 4.195A pdb=" N SER H2580 " --> pdb=" O PHE H2577 " (cutoff:3.500A) Processing helix chain 'H' and resid 2584 through 2607 removed outlier: 4.459A pdb=" N GLU H2589 " --> pdb=" O LEU H2585 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LYS H2596 " --> pdb=" O LYS H2592 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL H2604 " --> pdb=" O ALA H2600 " (cutoff:3.500A) Processing helix chain 'H' and resid 2638 through 2640 No H-bonds generated for 'chain 'H' and resid 2638 through 2640' Processing helix chain 'H' and resid 2654 through 2659 Processing helix chain 'H' and resid 2669 through 2682 removed outlier: 3.761A pdb=" N VAL H2679 " --> pdb=" O ARG H2675 " (cutoff:3.500A) Processing helix chain 'H' and resid 2685 through 2693 removed outlier: 4.395A pdb=" N ILE H2693 " --> pdb=" O CYS H2689 " (cutoff:3.500A) Processing helix chain 'H' and resid 2708 through 2716 Processing helix chain 'H' and resid 2737 through 2753 removed outlier: 3.699A pdb=" N MET H2753 " --> pdb=" O GLU H2749 " (cutoff:3.500A) Processing helix chain 'H' and resid 2759 through 2770 removed outlier: 3.918A pdb=" N GLN H2764 " --> pdb=" O GLU H2760 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU H2766 " --> pdb=" O SER H2762 " (cutoff:3.500A) Processing helix chain 'H' and resid 2773 through 2776 No H-bonds generated for 'chain 'H' and resid 2773 through 2776' Processing sheet with id= A, first strand: chain 'F' and resid 2387 through 2389 Processing sheet with id= B, first strand: chain 'F' and resid 2451 through 2453 Processing sheet with id= C, first strand: chain 'H' and resid 2387 through 2389 Processing sheet with id= D, first strand: chain 'H' and resid 2451 through 2453 1762 hydrogen bonds defined for protein. 5016 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: 14.39 Time building geometry restraints manager: 14.86 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 11087 1.34 - 1.46: 5723 1.46 - 1.57: 17194 1.57 - 1.69: 10 1.69 - 1.81: 150 Bond restraints: 34164 Sorted by residual: bond pdb=" O3A ANP H2801 " pdb=" PB ANP H2801 " ideal model delta sigma weight residual 1.700 1.552 0.148 2.00e-02 2.50e+03 5.48e+01 bond pdb=" O3A ANP F2801 " pdb=" PB ANP F2801 " ideal model delta sigma weight residual 1.700 1.553 0.147 2.00e-02 2.50e+03 5.42e+01 bond pdb=" N3B ANP F2801 " pdb=" PG ANP F2801 " ideal model delta sigma weight residual 1.795 1.686 0.109 2.00e-02 2.50e+03 2.95e+01 bond pdb=" N3B ANP H2801 " pdb=" PG ANP H2801 " ideal model delta sigma weight residual 1.795 1.686 0.109 2.00e-02 2.50e+03 2.95e+01 bond pdb=" O5' ANP H2801 " pdb=" PA ANP H2801 " ideal model delta sigma weight residual 1.655 1.573 0.082 2.00e-02 2.50e+03 1.68e+01 ... (remaining 34159 not shown) Histogram of bond angle deviations from ideal: 78.16 - 94.73: 2 94.73 - 111.31: 14449 111.31 - 127.88: 32122 127.88 - 144.46: 263 144.46 - 161.03: 4 Bond angle restraints: 46840 Sorted by residual: angle pdb=" O ARG F2355 " pdb=" C ARG F2355 " pdb=" N GLY F2356 " ideal model delta sigma weight residual 122.59 78.16 44.43 1.33e+00 5.65e-01 1.12e+03 angle pdb=" O ARG H2355 " pdb=" C ARG H2355 " pdb=" N GLY H2356 " ideal model delta sigma weight residual 122.59 80.90 41.69 1.33e+00 5.65e-01 9.83e+02 angle pdb=" CA ARG F2355 " pdb=" C ARG F2355 " pdb=" N GLY F2356 " ideal model delta sigma weight residual 116.84 159.94 -43.10 1.71e+00 3.42e-01 6.35e+02 angle pdb=" CA ARG H2355 " pdb=" C ARG H2355 " pdb=" N GLY H2356 " ideal model delta sigma weight residual 116.84 156.90 -40.06 1.71e+00 3.42e-01 5.49e+02 angle pdb=" C ARG F2355 " pdb=" N GLY F2356 " pdb=" CA GLY F2356 " ideal model delta sigma weight residual 121.07 161.03 -39.96 1.79e+00 3.12e-01 4.98e+02 ... (remaining 46835 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.79: 19040 15.79 - 31.57: 976 31.57 - 47.36: 228 47.36 - 63.15: 24 63.15 - 78.93: 34 Dihedral angle restraints: 20302 sinusoidal: 5106 harmonic: 15196 Sorted by residual: dihedral pdb=" CA LYS F2380 " pdb=" C LYS F2380 " pdb=" N PHE F2381 " pdb=" CA PHE F2381 " ideal model delta harmonic sigma weight residual 180.00 106.16 73.84 0 5.00e+00 4.00e-02 2.18e+02 dihedral pdb=" CA LYS H2380 " pdb=" C LYS H2380 " pdb=" N PHE H2381 " pdb=" CA PHE H2381 " ideal model delta harmonic sigma weight residual 180.00 106.18 73.82 0 5.00e+00 4.00e-02 2.18e+02 dihedral pdb=" CA VAL H1786 " pdb=" C VAL H1786 " pdb=" N PRO H1787 " pdb=" CA PRO H1787 " ideal model delta harmonic sigma weight residual 180.00 -117.62 -62.38 0 5.00e+00 4.00e-02 1.56e+02 ... (remaining 20299 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.073: 4889 0.073 - 0.147: 847 0.147 - 0.220: 90 0.220 - 0.294: 8 0.294 - 0.367: 10 Chirality restraints: 5844 Sorted by residual: chirality pdb=" CB ILE H2449 " pdb=" CA ILE H2449 " pdb=" CG1 ILE H2449 " pdb=" CG2 ILE H2449 " both_signs ideal model delta sigma weight residual False 2.64 2.28 0.37 2.00e-01 2.50e+01 3.37e+00 chirality pdb=" CB ILE F2449 " pdb=" CA ILE F2449 " pdb=" CG1 ILE F2449 " pdb=" CG2 ILE F2449 " both_signs ideal model delta sigma weight residual False 2.64 2.28 0.36 2.00e-01 2.50e+01 3.32e+00 chirality pdb=" CB ILE H2644 " pdb=" CA ILE H2644 " pdb=" CG1 ILE H2644 " pdb=" CG2 ILE H2644 " both_signs ideal model delta sigma weight residual False 2.64 2.28 0.36 2.00e-01 2.50e+01 3.30e+00 ... (remaining 5841 not shown) Planarity restraints: 6088 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C VAL H1786 " -0.068 5.00e-02 4.00e+02 1.04e-01 1.74e+01 pdb=" N PRO H1787 " 0.180 5.00e-02 4.00e+02 pdb=" CA PRO H1787 " -0.057 5.00e-02 4.00e+02 pdb=" CD PRO H1787 " -0.055 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL F1786 " -0.068 5.00e-02 4.00e+02 1.04e-01 1.73e+01 pdb=" N PRO F1787 " 0.180 5.00e-02 4.00e+02 pdb=" CA PRO F1787 " -0.057 5.00e-02 4.00e+02 pdb=" CD PRO F1787 " -0.055 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA ARG H2355 " -0.029 2.00e-02 2.50e+03 4.07e-02 1.66e+01 pdb=" C ARG H2355 " 0.070 2.00e-02 2.50e+03 pdb=" O ARG H2355 " -0.013 2.00e-02 2.50e+03 pdb=" N GLY H2356 " -0.028 2.00e-02 2.50e+03 ... (remaining 6085 not shown) Histogram of nonbonded interaction distances: 1.86 - 2.47: 119 2.47 - 3.08: 22452 3.08 - 3.68: 53579 3.68 - 4.29: 69378 4.29 - 4.90: 107967 Nonbonded interactions: 253495 Sorted by model distance: nonbonded pdb=" NH2 ARG H1717 " pdb=" OD1 ASP H2579 " model vdw 1.859 2.520 nonbonded pdb=" NH2 ARG F1717 " pdb=" OD1 ASP F2579 " model vdw 1.902 2.520 nonbonded pdb=" O2G ANP H2801 " pdb="MG MG H2802 " model vdw 2.100 2.170 nonbonded pdb=" O2G ANP F2801 " pdb="MG MG F2802 " model vdw 2.100 2.170 nonbonded pdb=" O1A ANP F2801 " pdb="MG MG F2802 " model vdw 2.102 2.170 ... (remaining 253490 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 'F' selection = chain 'H' } 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: 4.660 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: 13.600 Check model and map are aligned: 0.530 Set scattering table: 0.310 Process input model: 92.410 Find NCS groups from input model: 2.140 Set up NCS constraints: 0.230 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.980 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 116.910 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7887 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.148 34164 Z= 0.450 Angle : 1.263 44.429 46840 Z= 0.681 Chirality : 0.058 0.367 5844 Planarity : 0.007 0.104 6088 Dihedral : 11.787 78.932 10330 Min Nonbonded Distance : 1.859 Molprobity Statistics. All-atom Clashscore : 6.71 Ramachandran Plot: Outliers : 0.11 % Allowed : 9.58 % Favored : 90.30 % Rotamer: Outliers : 0.80 % Allowed : 11.06 % Favored : 88.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 3.64 % Twisted General : 0.35 % 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: -4.38 (0.11), residues: 3506 helix: -2.53 (0.08), residues: 2130 sheet: -3.38 (0.57), residues: 66 loop : -3.33 (0.14), residues: 1310 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.004 TRP H2108 HIS 0.012 0.003 HIS H1475 PHE 0.042 0.004 PHE H1780 TYR 0.023 0.002 TYR F1411 ARG 0.008 0.001 ARG F2613 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 181 residues out of total 3226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 163 time to evaluate : 3.105 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: F 1493 LEU cc_start: 0.9529 (OUTLIER) cc_final: 0.9242 (tm) REVERT: F 1920 MET cc_start: 0.9230 (mpp) cc_final: 0.8700 (mpp) REVERT: F 2025 MET cc_start: 0.9287 (ttp) cc_final: 0.9058 (tmm) REVERT: F 2233 LEU cc_start: 0.9667 (mt) cc_final: 0.9402 (pp) REVERT: F 2494 LEU cc_start: 0.7873 (pt) cc_final: 0.7633 (pp) REVERT: H 1493 LEU cc_start: 0.9531 (OUTLIER) cc_final: 0.9249 (tm) REVERT: H 1920 MET cc_start: 0.9210 (mpp) cc_final: 0.8681 (mpp) REVERT: H 2025 MET cc_start: 0.9268 (ttp) cc_final: 0.9039 (tmm) REVERT: H 2233 LEU cc_start: 0.9670 (mt) cc_final: 0.9411 (pp) REVERT: H 2494 LEU cc_start: 0.7997 (pt) cc_final: 0.7722 (pp) outliers start: 18 outliers final: 0 residues processed: 181 average time/residue: 0.4402 time to fit residues: 133.0061 Evaluate side-chains 114 residues out of total 3226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 112 time to evaluate : 3.727 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 1493 LEU Chi-restraints excluded: chain H residue 1493 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 8.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F1027 GLN ** F1145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1534 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1694 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F1707 ASN ** F1737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F1795 ASN ** F1798 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1860 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1887 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1916 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F1977 ASN ** F1987 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2012 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2016 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2135 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2367 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F2489 GLN F2490 ASN ** F2526 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2575 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H1027 GLN ** H1145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1534 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1694 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H1707 ASN ** H1737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H1795 ASN ** H1798 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1860 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1887 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1916 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H1977 ASN ** H1987 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2012 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2016 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2135 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2367 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H2489 GLN H2490 ASN H2526 HIS ** H2575 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8646 moved from start: 0.7260 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.043 0.517 34164 Z= 2.807 Angle : 3.002 37.468 46840 Z= 1.564 Chirality : 0.107 0.892 5844 Planarity : 0.020 0.157 6088 Dihedral : 12.492 68.473 5398 Min Nonbonded Distance : 1.448 Molprobity Statistics. All-atom Clashscore : 151.49 Ramachandran Plot: Outliers : 4.19 % Allowed : 26.61 % Favored : 69.20 % Rotamer: Outliers : 17.35 % Allowed : 16.15 % Favored : 66.50 % Cbeta Deviations : 1.02 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 7.27 % Twisted General : 3.11 % 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: -6.51 (0.10), residues: 3506 helix: -4.17 (0.06), residues: 2094 sheet: -4.20 (0.40), residues: 78 loop : -4.36 (0.15), residues: 1334 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.078 0.012 TRP H2254 HIS 0.061 0.011 HIS F2533 PHE 0.117 0.012 PHE F1780 TYR 0.078 0.009 TYR F2005 ARG 0.030 0.004 ARG H2389 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 474 residues out of total 3226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 392 poor density : 82 time to evaluate : 3.553 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: F 1084 TYR cc_start: 0.8481 (OUTLIER) cc_final: 0.8243 (t80) REVERT: F 1521 MET cc_start: 0.9559 (mmm) cc_final: 0.9353 (mmm) REVERT: F 1757 MET cc_start: 0.8962 (ttm) cc_final: 0.8521 (mtp) REVERT: F 1920 MET cc_start: 0.9467 (mpp) cc_final: 0.9080 (mpp) REVERT: F 2092 LEU cc_start: 0.9400 (OUTLIER) cc_final: 0.8966 (tt) REVERT: F 2298 GLN cc_start: 0.8778 (OUTLIER) cc_final: 0.8205 (tp-100) REVERT: F 2305 MET cc_start: 0.9318 (mmm) cc_final: 0.9057 (mmm) REVERT: F 2388 LEU cc_start: 0.9428 (OUTLIER) cc_final: 0.9206 (mm) REVERT: F 2463 LEU cc_start: 0.9269 (OUTLIER) cc_final: 0.9064 (tm) REVERT: H 1521 MET cc_start: 0.9561 (mmm) cc_final: 0.9357 (mmm) REVERT: H 1757 MET cc_start: 0.8954 (ttm) cc_final: 0.8510 (mtp) REVERT: H 1920 MET cc_start: 0.9452 (mpp) cc_final: 0.9070 (mpp) REVERT: H 2016 GLN cc_start: 0.9598 (OUTLIER) cc_final: 0.9354 (tp-100) REVERT: H 2092 LEU cc_start: 0.9391 (OUTLIER) cc_final: 0.8954 (tt) REVERT: H 2298 GLN cc_start: 0.8767 (OUTLIER) cc_final: 0.8198 (tp-100) REVERT: H 2305 MET cc_start: 0.9249 (mmm) cc_final: 0.9028 (mmm) REVERT: H 2388 LEU cc_start: 0.9429 (OUTLIER) cc_final: 0.9206 (mm) REVERT: H 2463 LEU cc_start: 0.9271 (OUTLIER) cc_final: 0.9058 (tm) REVERT: H 2786 PHE cc_start: 0.8639 (OUTLIER) cc_final: 0.8017 (p90) outliers start: 392 outliers final: 237 residues processed: 458 average time/residue: 0.3872 time to fit residues: 306.4432 Evaluate side-chains 327 residues out of total 3226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 248 poor density : 79 time to evaluate : 3.338 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 997 MET Chi-restraints excluded: chain F residue 1084 TYR Chi-restraints excluded: chain F residue 1172 TYR Chi-restraints excluded: chain F residue 1174 LEU Chi-restraints excluded: chain F residue 1181 ILE Chi-restraints excluded: chain F residue 1192 ILE Chi-restraints excluded: chain F residue 1208 TYR Chi-restraints excluded: chain F residue 1259 LEU Chi-restraints excluded: chain F residue 1260 HIS Chi-restraints excluded: chain F residue 1284 PHE Chi-restraints excluded: chain F residue 1291 VAL Chi-restraints excluded: chain F residue 1300 THR Chi-restraints excluded: chain F residue 1332 ILE Chi-restraints excluded: chain F residue 1340 ILE Chi-restraints excluded: chain F residue 1350 THR Chi-restraints excluded: chain F residue 1351 ILE Chi-restraints excluded: chain F residue 1372 ASN Chi-restraints excluded: chain F residue 1375 CYS Chi-restraints excluded: chain F residue 1398 LEU Chi-restraints excluded: chain F residue 1408 THR Chi-restraints excluded: chain F residue 1431 LEU Chi-restraints excluded: chain F residue 1440 ASP Chi-restraints excluded: chain F residue 1450 SER Chi-restraints excluded: chain F residue 1460 ILE Chi-restraints excluded: chain F residue 1471 ASN Chi-restraints excluded: chain F residue 1472 ILE Chi-restraints excluded: chain F residue 1474 LYS Chi-restraints excluded: chain F residue 1493 LEU Chi-restraints excluded: chain F residue 1502 VAL Chi-restraints excluded: chain F residue 1551 VAL Chi-restraints excluded: chain F residue 1612 ILE Chi-restraints excluded: chain F residue 1614 ASP Chi-restraints excluded: chain F residue 1615 THR Chi-restraints excluded: chain F residue 1648 LEU Chi-restraints excluded: chain F residue 1685 ILE Chi-restraints excluded: chain F residue 1691 MET Chi-restraints excluded: chain F residue 1726 ILE Chi-restraints excluded: chain F residue 1730 LEU Chi-restraints excluded: chain F residue 1740 LEU Chi-restraints excluded: chain F residue 1767 THR Chi-restraints excluded: chain F residue 1770 LYS Chi-restraints excluded: chain F residue 1771 ILE Chi-restraints excluded: chain F residue 1780 PHE Chi-restraints excluded: chain F residue 1800 ILE Chi-restraints excluded: chain F residue 1804 THR Chi-restraints excluded: chain F residue 1837 SER Chi-restraints excluded: chain F residue 1856 VAL Chi-restraints excluded: chain F residue 1865 ASP Chi-restraints excluded: chain F residue 1903 LEU Chi-restraints excluded: chain F residue 1922 THR Chi-restraints excluded: chain F residue 1926 ILE Chi-restraints excluded: chain F residue 1940 THR Chi-restraints excluded: chain F residue 1944 GLN Chi-restraints excluded: chain F residue 1945 THR Chi-restraints excluded: chain F residue 1948 SER Chi-restraints excluded: chain F residue 1959 THR Chi-restraints excluded: chain F residue 1964 ASP Chi-restraints excluded: chain F residue 1966 LYS Chi-restraints excluded: chain F residue 1973 HIS Chi-restraints excluded: chain F residue 1984 LEU Chi-restraints excluded: chain F residue 1990 CYS Chi-restraints excluded: chain F residue 1999 ILE Chi-restraints excluded: chain F residue 2021 ASN Chi-restraints excluded: chain F residue 2026 SER Chi-restraints excluded: chain F residue 2031 ASN Chi-restraints excluded: chain F residue 2043 SER Chi-restraints excluded: chain F residue 2047 LYS Chi-restraints excluded: chain F residue 2048 LEU Chi-restraints excluded: chain F residue 2050 SER Chi-restraints excluded: chain F residue 2052 THR Chi-restraints excluded: chain F residue 2060 SER Chi-restraints excluded: chain F residue 2092 LEU Chi-restraints excluded: chain F residue 2108 TRP Chi-restraints excluded: chain F residue 2114 LEU Chi-restraints excluded: chain F residue 2129 ASP Chi-restraints excluded: chain F residue 2132 VAL Chi-restraints excluded: chain F residue 2149 LEU Chi-restraints excluded: chain F residue 2202 ARG Chi-restraints excluded: chain F residue 2205 LEU Chi-restraints excluded: chain F residue 2246 ILE Chi-restraints excluded: chain F residue 2247 ILE Chi-restraints excluded: chain F residue 2253 LEU Chi-restraints excluded: chain F residue 2269 LYS Chi-restraints excluded: chain F residue 2284 ASN Chi-restraints excluded: chain F residue 2290 ILE Chi-restraints excluded: chain F residue 2298 GLN Chi-restraints excluded: chain F residue 2317 LEU Chi-restraints excluded: chain F residue 2343 VAL Chi-restraints excluded: chain F residue 2345 LYS Chi-restraints excluded: chain F residue 2363 LEU Chi-restraints excluded: chain F residue 2385 THR Chi-restraints excluded: chain F residue 2388 LEU Chi-restraints excluded: chain F residue 2401 LYS Chi-restraints excluded: chain F residue 2405 MET Chi-restraints excluded: chain F residue 2411 PRO Chi-restraints excluded: chain F residue 2422 ASP Chi-restraints excluded: chain F residue 2449 ILE Chi-restraints excluded: chain F residue 2451 THR Chi-restraints excluded: chain F residue 2454 ILE Chi-restraints excluded: chain F residue 2463 LEU Chi-restraints excluded: chain F residue 2470 ASP Chi-restraints excluded: chain F residue 2471 LEU Chi-restraints excluded: chain F residue 2487 VAL Chi-restraints excluded: chain F residue 2501 ILE Chi-restraints excluded: chain F residue 2505 LYS Chi-restraints excluded: chain F residue 2519 VAL Chi-restraints excluded: chain F residue 2521 ASN Chi-restraints excluded: chain F residue 2525 LEU Chi-restraints excluded: chain F residue 2531 LYS Chi-restraints excluded: chain F residue 2536 ASP Chi-restraints excluded: chain F residue 2554 SER Chi-restraints excluded: chain F residue 2560 LYS Chi-restraints excluded: chain F residue 2565 ILE Chi-restraints excluded: chain F residue 2630 ILE Chi-restraints excluded: chain F residue 2676 VAL Chi-restraints excluded: chain F residue 2684 TYR Chi-restraints excluded: chain F residue 2688 MET Chi-restraints excluded: chain F residue 2703 VAL Chi-restraints excluded: chain F residue 2753 MET Chi-restraints excluded: chain F residue 2763 VAL Chi-restraints excluded: chain F residue 2766 LEU Chi-restraints excluded: chain F residue 2771 THR Chi-restraints excluded: chain F residue 2778 VAL Chi-restraints excluded: chain H residue 997 MET Chi-restraints excluded: chain H residue 1172 TYR Chi-restraints excluded: chain H residue 1174 LEU Chi-restraints excluded: chain H residue 1181 ILE Chi-restraints excluded: chain H residue 1192 ILE Chi-restraints excluded: chain H residue 1208 TYR Chi-restraints excluded: chain H residue 1259 LEU Chi-restraints excluded: chain H residue 1260 HIS Chi-restraints excluded: chain H residue 1284 PHE Chi-restraints excluded: chain H residue 1291 VAL Chi-restraints excluded: chain H residue 1300 THR Chi-restraints excluded: chain H residue 1332 ILE Chi-restraints excluded: chain H residue 1340 ILE Chi-restraints excluded: chain H residue 1350 THR Chi-restraints excluded: chain H residue 1351 ILE Chi-restraints excluded: chain H residue 1372 ASN Chi-restraints excluded: chain H residue 1375 CYS Chi-restraints excluded: chain H residue 1398 LEU Chi-restraints excluded: chain H residue 1408 THR Chi-restraints excluded: chain H residue 1431 LEU Chi-restraints excluded: chain H residue 1440 ASP Chi-restraints excluded: chain H residue 1450 SER Chi-restraints excluded: chain H residue 1460 ILE Chi-restraints excluded: chain H residue 1471 ASN Chi-restraints excluded: chain H residue 1472 ILE Chi-restraints excluded: chain H residue 1474 LYS Chi-restraints excluded: chain H residue 1493 LEU Chi-restraints excluded: chain H residue 1502 VAL Chi-restraints excluded: chain H residue 1551 VAL Chi-restraints excluded: chain H residue 1614 ASP Chi-restraints excluded: chain H residue 1615 THR Chi-restraints excluded: chain H residue 1648 LEU Chi-restraints excluded: chain H residue 1685 ILE Chi-restraints excluded: chain H residue 1691 MET Chi-restraints excluded: chain H residue 1726 ILE Chi-restraints excluded: chain H residue 1730 LEU Chi-restraints excluded: chain H residue 1740 LEU Chi-restraints excluded: chain H residue 1767 THR Chi-restraints excluded: chain H residue 1770 LYS Chi-restraints excluded: chain H residue 1771 ILE Chi-restraints excluded: chain H residue 1780 PHE Chi-restraints excluded: chain H residue 1800 ILE Chi-restraints excluded: chain H residue 1804 THR Chi-restraints excluded: chain H residue 1837 SER Chi-restraints excluded: chain H residue 1856 VAL Chi-restraints excluded: chain H residue 1865 ASP Chi-restraints excluded: chain H residue 1903 LEU Chi-restraints excluded: chain H residue 1922 THR Chi-restraints excluded: chain H residue 1926 ILE Chi-restraints excluded: chain H residue 1940 THR Chi-restraints excluded: chain H residue 1944 GLN Chi-restraints excluded: chain H residue 1945 THR Chi-restraints excluded: chain H residue 1948 SER Chi-restraints excluded: chain H residue 1959 THR Chi-restraints excluded: chain H residue 1964 ASP Chi-restraints excluded: chain H residue 1966 LYS Chi-restraints excluded: chain H residue 1973 HIS Chi-restraints excluded: chain H residue 1984 LEU Chi-restraints excluded: chain H residue 1990 CYS Chi-restraints excluded: chain H residue 1999 ILE Chi-restraints excluded: chain H residue 2006 VAL Chi-restraints excluded: chain H residue 2016 GLN Chi-restraints excluded: chain H residue 2021 ASN Chi-restraints excluded: chain H residue 2026 SER Chi-restraints excluded: chain H residue 2031 ASN Chi-restraints excluded: chain H residue 2043 SER Chi-restraints excluded: chain H residue 2047 LYS Chi-restraints excluded: chain H residue 2048 LEU Chi-restraints excluded: chain H residue 2050 SER Chi-restraints excluded: chain H residue 2052 THR Chi-restraints excluded: chain H residue 2060 SER Chi-restraints excluded: chain H residue 2068 MET Chi-restraints excluded: chain H residue 2092 LEU Chi-restraints excluded: chain H residue 2108 TRP Chi-restraints excluded: chain H residue 2114 LEU Chi-restraints excluded: chain H residue 2129 ASP Chi-restraints excluded: chain H residue 2132 VAL Chi-restraints excluded: chain H residue 2149 LEU Chi-restraints excluded: chain H residue 2202 ARG Chi-restraints excluded: chain H residue 2205 LEU Chi-restraints excluded: chain H residue 2246 ILE Chi-restraints excluded: chain H residue 2247 ILE Chi-restraints excluded: chain H residue 2253 LEU Chi-restraints excluded: chain H residue 2269 LYS Chi-restraints excluded: chain H residue 2284 ASN Chi-restraints excluded: chain H residue 2290 ILE Chi-restraints excluded: chain H residue 2298 GLN Chi-restraints excluded: chain H residue 2317 LEU Chi-restraints excluded: chain H residue 2343 VAL Chi-restraints excluded: chain H residue 2345 LYS Chi-restraints excluded: chain H residue 2363 LEU Chi-restraints excluded: chain H residue 2374 VAL Chi-restraints excluded: chain H residue 2385 THR Chi-restraints excluded: chain H residue 2388 LEU Chi-restraints excluded: chain H residue 2401 LYS Chi-restraints excluded: chain H residue 2405 MET Chi-restraints excluded: chain H residue 2411 PRO Chi-restraints excluded: chain H residue 2422 ASP Chi-restraints excluded: chain H residue 2449 ILE Chi-restraints excluded: chain H residue 2451 THR Chi-restraints excluded: chain H residue 2454 ILE Chi-restraints excluded: chain H residue 2463 LEU Chi-restraints excluded: chain H residue 2470 ASP Chi-restraints excluded: chain H residue 2471 LEU Chi-restraints excluded: chain H residue 2487 VAL Chi-restraints excluded: chain H residue 2505 LYS Chi-restraints excluded: chain H residue 2519 VAL Chi-restraints excluded: chain H residue 2521 ASN Chi-restraints excluded: chain H residue 2523 THR Chi-restraints excluded: chain H residue 2531 LYS Chi-restraints excluded: chain H residue 2536 ASP Chi-restraints excluded: chain H residue 2554 SER Chi-restraints excluded: chain H residue 2560 LYS Chi-restraints excluded: chain H residue 2565 ILE Chi-restraints excluded: chain H residue 2630 ILE Chi-restraints excluded: chain H residue 2676 VAL Chi-restraints excluded: chain H residue 2684 TYR Chi-restraints excluded: chain H residue 2688 MET Chi-restraints excluded: chain H residue 2703 VAL Chi-restraints excluded: chain H residue 2753 MET Chi-restraints excluded: chain H residue 2763 VAL Chi-restraints excluded: chain H residue 2766 LEU Chi-restraints excluded: chain H residue 2771 THR Chi-restraints excluded: chain H residue 2778 VAL Chi-restraints excluded: chain H residue 2786 PHE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 8.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F1145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1534 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1597 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1624 ASN ** F1737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1860 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1916 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1973 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1987 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F2001 GLN ** F2044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2076 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2265 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2397 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2575 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1534 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H1597 ASN H1624 ASN ** H1737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1860 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1916 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1987 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H2001 GLN ** H2016 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2076 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2265 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2397 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2575 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8685 moved from start: 0.9070 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.042 0.487 34164 Z= 2.749 Angle : 2.915 38.177 46840 Z= 1.509 Chirality : 0.105 0.819 5844 Planarity : 0.019 0.160 6088 Dihedral : 13.342 69.003 5398 Min Nonbonded Distance : 1.588 Molprobity Statistics. All-atom Clashscore : 171.10 Ramachandran Plot: Outliers : 3.65 % Allowed : 41.99 % Favored : 54.36 % Rotamer: Outliers : 25.71 % Allowed : 21.42 % Favored : 52.88 % Cbeta Deviations : 0.74 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.09 % Twisted General : 4.23 % 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: -7.39 (0.09), residues: 3506 helix: -4.67 (0.06), residues: 2096 sheet: -4.43 (0.49), residues: 44 loop : -5.15 (0.13), residues: 1366 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.063 0.010 TRP H2226 HIS 0.033 0.008 HIS H1476 PHE 0.108 0.011 PHE F1780 TYR 0.060 0.009 TYR F2594 ARG 0.027 0.003 ARG H2165 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 659 residues out of total 3226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 581 poor density : 78 time to evaluate : 3.666 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: F 1212 MET cc_start: 0.9400 (mtm) cc_final: 0.9108 (mtt) REVERT: F 1611 PHE cc_start: 0.9115 (OUTLIER) cc_final: 0.8888 (p90) REVERT: F 1704 MET cc_start: 0.9462 (tpp) cc_final: 0.8901 (tpp) REVERT: F 1707 ASN cc_start: 0.9800 (OUTLIER) cc_final: 0.9379 (m110) REVERT: F 1987 ASN cc_start: 0.9279 (OUTLIER) cc_final: 0.9077 (t0) REVERT: F 2061 ARG cc_start: 0.9398 (OUTLIER) cc_final: 0.9031 (mmp80) REVERT: F 2081 ILE cc_start: 0.9096 (OUTLIER) cc_final: 0.8792 (tp) REVERT: F 2092 LEU cc_start: 0.9355 (OUTLIER) cc_final: 0.8965 (tt) REVERT: F 2100 GLN cc_start: 0.9605 (OUTLIER) cc_final: 0.9219 (pt0) REVERT: F 2298 GLN cc_start: 0.8858 (OUTLIER) cc_final: 0.7786 (tp-100) REVERT: F 2302 GLN cc_start: 0.9494 (OUTLIER) cc_final: 0.9221 (mp10) REVERT: F 2361 LYS cc_start: 0.9439 (OUTLIER) cc_final: 0.9098 (tptp) REVERT: F 2388 LEU cc_start: 0.9438 (OUTLIER) cc_final: 0.9155 (mm) REVERT: F 2481 PHE cc_start: 0.8674 (OUTLIER) cc_final: 0.8238 (t80) REVERT: F 2606 TYR cc_start: 0.8980 (OUTLIER) cc_final: 0.8710 (t80) REVERT: F 2615 LEU cc_start: 0.9509 (OUTLIER) cc_final: 0.9286 (mt) REVERT: F 2786 PHE cc_start: 0.8803 (OUTLIER) cc_final: 0.8396 (p90) REVERT: H 1212 MET cc_start: 0.9400 (mtm) cc_final: 0.9127 (mtt) REVERT: H 1611 PHE cc_start: 0.9090 (OUTLIER) cc_final: 0.8768 (p90) REVERT: H 1704 MET cc_start: 0.9462 (tpp) cc_final: 0.8901 (tpp) REVERT: H 1707 ASN cc_start: 0.9800 (OUTLIER) cc_final: 0.9380 (m110) REVERT: H 2061 ARG cc_start: 0.9396 (OUTLIER) cc_final: 0.9031 (mmp80) REVERT: H 2081 ILE cc_start: 0.9111 (OUTLIER) cc_final: 0.8811 (tp) REVERT: H 2092 LEU cc_start: 0.9355 (OUTLIER) cc_final: 0.8958 (tt) REVERT: H 2100 GLN cc_start: 0.9583 (OUTLIER) cc_final: 0.9214 (pt0) REVERT: H 2298 GLN cc_start: 0.8842 (OUTLIER) cc_final: 0.8086 (tp-100) REVERT: H 2361 LYS cc_start: 0.9458 (OUTLIER) cc_final: 0.9207 (tptp) REVERT: H 2388 LEU cc_start: 0.9410 (OUTLIER) cc_final: 0.9125 (mm) REVERT: H 2481 PHE cc_start: 0.8664 (OUTLIER) cc_final: 0.8264 (t80) REVERT: H 2606 TYR cc_start: 0.8973 (OUTLIER) cc_final: 0.8700 (t80) outliers start: 581 outliers final: 420 residues processed: 642 average time/residue: 0.4196 time to fit residues: 445.0703 Evaluate side-chains 527 residues out of total 3226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 446 poor density : 81 time to evaluate : 3.431 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 971 ARG Chi-restraints excluded: chain F residue 997 MET Chi-restraints excluded: chain F residue 1009 TYR Chi-restraints excluded: chain F residue 1072 GLN Chi-restraints excluded: chain F residue 1131 LEU Chi-restraints excluded: chain F residue 1133 ARG Chi-restraints excluded: chain F residue 1139 SER Chi-restraints excluded: chain F residue 1169 ASP Chi-restraints excluded: chain F residue 1172 TYR Chi-restraints excluded: chain F residue 1174 LEU Chi-restraints excluded: chain F residue 1181 ILE Chi-restraints excluded: chain F residue 1197 SER Chi-restraints excluded: chain F residue 1208 TYR Chi-restraints excluded: chain F residue 1215 TRP Chi-restraints excluded: chain F residue 1216 ILE Chi-restraints excluded: chain F residue 1244 TYR Chi-restraints excluded: chain F residue 1259 LEU Chi-restraints excluded: chain F residue 1260 HIS Chi-restraints excluded: chain F residue 1284 PHE Chi-restraints excluded: chain F residue 1288 PHE Chi-restraints excluded: chain F residue 1291 VAL Chi-restraints excluded: chain F residue 1318 TYR Chi-restraints excluded: chain F residue 1332 ILE Chi-restraints excluded: chain F residue 1336 SER Chi-restraints excluded: chain F residue 1340 ILE Chi-restraints excluded: chain F residue 1350 THR Chi-restraints excluded: chain F residue 1351 ILE Chi-restraints excluded: chain F residue 1356 LEU Chi-restraints excluded: chain F residue 1369 SER Chi-restraints excluded: chain F residue 1370 LEU Chi-restraints excluded: chain F residue 1372 ASN Chi-restraints excluded: chain F residue 1375 CYS Chi-restraints excluded: chain F residue 1381 LEU Chi-restraints excluded: chain F residue 1384 ASN Chi-restraints excluded: chain F residue 1388 SER Chi-restraints excluded: chain F residue 1397 LEU Chi-restraints excluded: chain F residue 1398 LEU Chi-restraints excluded: chain F residue 1406 ILE Chi-restraints excluded: chain F residue 1408 THR Chi-restraints excluded: chain F residue 1417 PHE Chi-restraints excluded: chain F residue 1421 VAL Chi-restraints excluded: chain F residue 1424 ASP Chi-restraints excluded: chain F residue 1431 LEU Chi-restraints excluded: chain F residue 1444 LEU Chi-restraints excluded: chain F residue 1460 ILE Chi-restraints excluded: chain F residue 1471 ASN Chi-restraints excluded: chain F residue 1472 ILE Chi-restraints excluded: chain F residue 1474 LYS Chi-restraints excluded: chain F residue 1493 LEU Chi-restraints excluded: chain F residue 1496 ARG Chi-restraints excluded: chain F residue 1502 VAL Chi-restraints excluded: chain F residue 1503 GLN Chi-restraints excluded: chain F residue 1518 ASN Chi-restraints excluded: chain F residue 1528 GLN Chi-restraints excluded: chain F residue 1611 PHE Chi-restraints excluded: chain F residue 1614 ASP Chi-restraints excluded: chain F residue 1615 THR Chi-restraints excluded: chain F residue 1633 SER Chi-restraints excluded: chain F residue 1635 ILE Chi-restraints excluded: chain F residue 1648 LEU Chi-restraints excluded: chain F residue 1659 CYS Chi-restraints excluded: chain F residue 1660 GLU Chi-restraints excluded: chain F residue 1663 LEU Chi-restraints excluded: chain F residue 1673 TYR Chi-restraints excluded: chain F residue 1685 ILE Chi-restraints excluded: chain F residue 1691 MET Chi-restraints excluded: chain F residue 1694 HIS Chi-restraints excluded: chain F residue 1695 VAL Chi-restraints excluded: chain F residue 1707 ASN Chi-restraints excluded: chain F residue 1708 VAL Chi-restraints excluded: chain F residue 1711 MET Chi-restraints excluded: chain F residue 1718 CYS Chi-restraints excluded: chain F residue 1726 ILE Chi-restraints excluded: chain F residue 1730 LEU Chi-restraints excluded: chain F residue 1735 ILE Chi-restraints excluded: chain F residue 1740 LEU Chi-restraints excluded: chain F residue 1741 LYS Chi-restraints excluded: chain F residue 1746 LYS Chi-restraints excluded: chain F residue 1755 MET Chi-restraints excluded: chain F residue 1756 ASN Chi-restraints excluded: chain F residue 1760 ILE Chi-restraints excluded: chain F residue 1767 THR Chi-restraints excluded: chain F residue 1771 ILE Chi-restraints excluded: chain F residue 1780 PHE Chi-restraints excluded: chain F residue 1795 ASN Chi-restraints excluded: chain F residue 1796 SER Chi-restraints excluded: chain F residue 1798 ASN Chi-restraints excluded: chain F residue 1800 ILE Chi-restraints excluded: chain F residue 1804 THR Chi-restraints excluded: chain F residue 1815 PHE Chi-restraints excluded: chain F residue 1831 ILE Chi-restraints excluded: chain F residue 1837 SER Chi-restraints excluded: chain F residue 1843 THR Chi-restraints excluded: chain F residue 1847 GLU Chi-restraints excluded: chain F residue 1865 ASP Chi-restraints excluded: chain F residue 1876 SER Chi-restraints excluded: chain F residue 1887 ASN Chi-restraints excluded: chain F residue 1888 LEU Chi-restraints excluded: chain F residue 1915 SER Chi-restraints excluded: chain F residue 1916 GLN Chi-restraints excluded: chain F residue 1922 THR Chi-restraints excluded: chain F residue 1926 ILE Chi-restraints excluded: chain F residue 1928 GLU Chi-restraints excluded: chain F residue 1940 THR Chi-restraints excluded: chain F residue 1942 PHE Chi-restraints excluded: chain F residue 1944 GLN Chi-restraints excluded: chain F residue 1945 THR Chi-restraints excluded: chain F residue 1954 LYS Chi-restraints excluded: chain F residue 1964 ASP Chi-restraints excluded: chain F residue 1966 LYS Chi-restraints excluded: chain F residue 1968 THR Chi-restraints excluded: chain F residue 1974 THR Chi-restraints excluded: chain F residue 1976 MET Chi-restraints excluded: chain F residue 1978 VAL Chi-restraints excluded: chain F residue 1983 SER Chi-restraints excluded: chain F residue 1984 LEU Chi-restraints excluded: chain F residue 1987 ASN Chi-restraints excluded: chain F residue 1990 CYS Chi-restraints excluded: chain F residue 2006 VAL Chi-restraints excluded: chain F residue 2017 ASP Chi-restraints excluded: chain F residue 2026 SER Chi-restraints excluded: chain F residue 2030 LYS Chi-restraints excluded: chain F residue 2031 ASN Chi-restraints excluded: chain F residue 2043 SER Chi-restraints excluded: chain F residue 2048 LEU Chi-restraints excluded: chain F residue 2050 SER Chi-restraints excluded: chain F residue 2052 THR Chi-restraints excluded: chain F residue 2060 SER Chi-restraints excluded: chain F residue 2061 ARG Chi-restraints excluded: chain F residue 2064 LYS Chi-restraints excluded: chain F residue 2072 ASP Chi-restraints excluded: chain F residue 2081 ILE Chi-restraints excluded: chain F residue 2092 LEU Chi-restraints excluded: chain F residue 2100 GLN Chi-restraints excluded: chain F residue 2108 TRP Chi-restraints excluded: chain F residue 2114 LEU Chi-restraints excluded: chain F residue 2124 ILE Chi-restraints excluded: chain F residue 2129 ASP Chi-restraints excluded: chain F residue 2132 VAL Chi-restraints excluded: chain F residue 2135 HIS Chi-restraints excluded: chain F residue 2136 GLU Chi-restraints excluded: chain F residue 2149 LEU Chi-restraints excluded: chain F residue 2204 LEU Chi-restraints excluded: chain F residue 2205 LEU Chi-restraints excluded: chain F residue 2208 ASN Chi-restraints excluded: chain F residue 2213 VAL Chi-restraints excluded: chain F residue 2242 TYR Chi-restraints excluded: chain F residue 2246 ILE Chi-restraints excluded: chain F residue 2247 ILE Chi-restraints excluded: chain F residue 2253 LEU Chi-restraints excluded: chain F residue 2265 GLN Chi-restraints excluded: chain F residue 2268 TYR Chi-restraints excluded: chain F residue 2269 LYS Chi-restraints excluded: chain F residue 2284 ASN Chi-restraints excluded: chain F residue 2285 GLN Chi-restraints excluded: chain F residue 2298 GLN Chi-restraints excluded: chain F residue 2302 GLN Chi-restraints excluded: chain F residue 2317 LEU Chi-restraints excluded: chain F residue 2343 VAL Chi-restraints excluded: chain F residue 2346 ILE Chi-restraints excluded: chain F residue 2360 LYS Chi-restraints excluded: chain F residue 2361 LYS Chi-restraints excluded: chain F residue 2363 LEU Chi-restraints excluded: chain F residue 2374 VAL Chi-restraints excluded: chain F residue 2385 THR Chi-restraints excluded: chain F residue 2388 LEU Chi-restraints excluded: chain F residue 2389 ARG Chi-restraints excluded: chain F residue 2390 LEU Chi-restraints excluded: chain F residue 2392 ASN Chi-restraints excluded: chain F residue 2395 ILE Chi-restraints excluded: chain F residue 2400 LEU Chi-restraints excluded: chain F residue 2401 LYS Chi-restraints excluded: chain F residue 2402 GLN Chi-restraints excluded: chain F residue 2404 ASN Chi-restraints excluded: chain F residue 2405 MET Chi-restraints excluded: chain F residue 2411 PRO Chi-restraints excluded: chain F residue 2422 ASP Chi-restraints excluded: chain F residue 2432 SER Chi-restraints excluded: chain F residue 2449 ILE Chi-restraints excluded: chain F residue 2452 PHE Chi-restraints excluded: chain F residue 2454 ILE Chi-restraints excluded: chain F residue 2458 THR Chi-restraints excluded: chain F residue 2467 SER Chi-restraints excluded: chain F residue 2468 ASN Chi-restraints excluded: chain F residue 2470 ASP Chi-restraints excluded: chain F residue 2471 LEU Chi-restraints excluded: chain F residue 2481 PHE Chi-restraints excluded: chain F residue 2487 VAL Chi-restraints excluded: chain F residue 2518 PHE Chi-restraints excluded: chain F residue 2519 VAL Chi-restraints excluded: chain F residue 2523 THR Chi-restraints excluded: chain F residue 2525 LEU Chi-restraints excluded: chain F residue 2531 LYS Chi-restraints excluded: chain F residue 2532 LEU Chi-restraints excluded: chain F residue 2535 ASN Chi-restraints excluded: chain F residue 2536 ASP Chi-restraints excluded: chain F residue 2542 GLN Chi-restraints excluded: chain F residue 2554 SER Chi-restraints excluded: chain F residue 2555 ASN Chi-restraints excluded: chain F residue 2560 LYS Chi-restraints excluded: chain F residue 2565 ILE Chi-restraints excluded: chain F residue 2579 ASP Chi-restraints excluded: chain F residue 2602 SER Chi-restraints excluded: chain F residue 2606 TYR Chi-restraints excluded: chain F residue 2615 LEU Chi-restraints excluded: chain F residue 2630 ILE Chi-restraints excluded: chain F residue 2644 ILE Chi-restraints excluded: chain F residue 2653 THR Chi-restraints excluded: chain F residue 2662 VAL Chi-restraints excluded: chain F residue 2663 THR Chi-restraints excluded: chain F residue 2666 ASP Chi-restraints excluded: chain F residue 2674 GLU Chi-restraints excluded: chain F residue 2676 VAL Chi-restraints excluded: chain F residue 2680 LEU Chi-restraints excluded: chain F residue 2684 TYR Chi-restraints excluded: chain F residue 2688 MET Chi-restraints excluded: chain F residue 2703 VAL Chi-restraints excluded: chain F residue 2742 TYR Chi-restraints excluded: chain F residue 2743 ARG Chi-restraints excluded: chain F residue 2753 MET Chi-restraints excluded: chain F residue 2763 VAL Chi-restraints excluded: chain F residue 2766 LEU Chi-restraints excluded: chain F residue 2778 VAL Chi-restraints excluded: chain F residue 2784 SER Chi-restraints excluded: chain F residue 2786 PHE Chi-restraints excluded: chain H residue 971 ARG Chi-restraints excluded: chain H residue 997 MET Chi-restraints excluded: chain H residue 1009 TYR Chi-restraints excluded: chain H residue 1072 GLN Chi-restraints excluded: chain H residue 1131 LEU Chi-restraints excluded: chain H residue 1133 ARG Chi-restraints excluded: chain H residue 1139 SER Chi-restraints excluded: chain H residue 1169 ASP Chi-restraints excluded: chain H residue 1174 LEU Chi-restraints excluded: chain H residue 1181 ILE Chi-restraints excluded: chain H residue 1192 ILE Chi-restraints excluded: chain H residue 1197 SER Chi-restraints excluded: chain H residue 1208 TYR Chi-restraints excluded: chain H residue 1215 TRP Chi-restraints excluded: chain H residue 1216 ILE Chi-restraints excluded: chain H residue 1244 TYR Chi-restraints excluded: chain H residue 1259 LEU Chi-restraints excluded: chain H residue 1260 HIS Chi-restraints excluded: chain H residue 1284 PHE Chi-restraints excluded: chain H residue 1286 LEU Chi-restraints excluded: chain H residue 1288 PHE Chi-restraints excluded: chain H residue 1291 VAL Chi-restraints excluded: chain H residue 1318 TYR Chi-restraints excluded: chain H residue 1332 ILE Chi-restraints excluded: chain H residue 1336 SER Chi-restraints excluded: chain H residue 1340 ILE Chi-restraints excluded: chain H residue 1350 THR Chi-restraints excluded: chain H residue 1351 ILE Chi-restraints excluded: chain H residue 1356 LEU Chi-restraints excluded: chain H residue 1369 SER Chi-restraints excluded: chain H residue 1370 LEU Chi-restraints excluded: chain H residue 1372 ASN Chi-restraints excluded: chain H residue 1381 LEU Chi-restraints excluded: chain H residue 1384 ASN Chi-restraints excluded: chain H residue 1388 SER Chi-restraints excluded: chain H residue 1397 LEU Chi-restraints excluded: chain H residue 1398 LEU Chi-restraints excluded: chain H residue 1406 ILE Chi-restraints excluded: chain H residue 1408 THR Chi-restraints excluded: chain H residue 1413 LEU Chi-restraints excluded: chain H residue 1417 PHE Chi-restraints excluded: chain H residue 1421 VAL Chi-restraints excluded: chain H residue 1424 ASP Chi-restraints excluded: chain H residue 1431 LEU Chi-restraints excluded: chain H residue 1440 ASP Chi-restraints excluded: chain H residue 1444 LEU Chi-restraints excluded: chain H residue 1460 ILE Chi-restraints excluded: chain H residue 1471 ASN Chi-restraints excluded: chain H residue 1472 ILE Chi-restraints excluded: chain H residue 1474 LYS Chi-restraints excluded: chain H residue 1493 LEU Chi-restraints excluded: chain H residue 1496 ARG Chi-restraints excluded: chain H residue 1502 VAL Chi-restraints excluded: chain H residue 1503 GLN Chi-restraints excluded: chain H residue 1518 ASN Chi-restraints excluded: chain H residue 1611 PHE Chi-restraints excluded: chain H residue 1614 ASP Chi-restraints excluded: chain H residue 1615 THR Chi-restraints excluded: chain H residue 1633 SER Chi-restraints excluded: chain H residue 1635 ILE Chi-restraints excluded: chain H residue 1648 LEU Chi-restraints excluded: chain H residue 1659 CYS Chi-restraints excluded: chain H residue 1660 GLU Chi-restraints excluded: chain H residue 1663 LEU Chi-restraints excluded: chain H residue 1673 TYR Chi-restraints excluded: chain H residue 1685 ILE Chi-restraints excluded: chain H residue 1691 MET Chi-restraints excluded: chain H residue 1694 HIS Chi-restraints excluded: chain H residue 1695 VAL Chi-restraints excluded: chain H residue 1707 ASN Chi-restraints excluded: chain H residue 1708 VAL Chi-restraints excluded: chain H residue 1711 MET Chi-restraints excluded: chain H residue 1718 CYS Chi-restraints excluded: chain H residue 1729 SER Chi-restraints excluded: chain H residue 1730 LEU Chi-restraints excluded: chain H residue 1735 ILE Chi-restraints excluded: chain H residue 1740 LEU Chi-restraints excluded: chain H residue 1741 LYS Chi-restraints excluded: chain H residue 1746 LYS Chi-restraints excluded: chain H residue 1755 MET Chi-restraints excluded: chain H residue 1756 ASN Chi-restraints excluded: chain H residue 1760 ILE Chi-restraints excluded: chain H residue 1767 THR Chi-restraints excluded: chain H residue 1771 ILE Chi-restraints excluded: chain H residue 1780 PHE Chi-restraints excluded: chain H residue 1795 ASN Chi-restraints excluded: chain H residue 1796 SER Chi-restraints excluded: chain H residue 1798 ASN Chi-restraints excluded: chain H residue 1800 ILE Chi-restraints excluded: chain H residue 1804 THR Chi-restraints excluded: chain H residue 1815 PHE Chi-restraints excluded: chain H residue 1831 ILE Chi-restraints excluded: chain H residue 1837 SER Chi-restraints excluded: chain H residue 1843 THR Chi-restraints excluded: chain H residue 1847 GLU Chi-restraints excluded: chain H residue 1865 ASP Chi-restraints excluded: chain H residue 1876 SER Chi-restraints excluded: chain H residue 1887 ASN Chi-restraints excluded: chain H residue 1888 LEU Chi-restraints excluded: chain H residue 1915 SER Chi-restraints excluded: chain H residue 1916 GLN Chi-restraints excluded: chain H residue 1922 THR Chi-restraints excluded: chain H residue 1926 ILE Chi-restraints excluded: chain H residue 1928 GLU Chi-restraints excluded: chain H residue 1940 THR Chi-restraints excluded: chain H residue 1942 PHE Chi-restraints excluded: chain H residue 1944 GLN Chi-restraints excluded: chain H residue 1945 THR Chi-restraints excluded: chain H residue 1954 LYS Chi-restraints excluded: chain H residue 1964 ASP Chi-restraints excluded: chain H residue 1966 LYS Chi-restraints excluded: chain H residue 1968 THR Chi-restraints excluded: chain H residue 1974 THR Chi-restraints excluded: chain H residue 1976 MET Chi-restraints excluded: chain H residue 1978 VAL Chi-restraints excluded: chain H residue 1983 SER Chi-restraints excluded: chain H residue 1984 LEU Chi-restraints excluded: chain H residue 1990 CYS Chi-restraints excluded: chain H residue 2017 ASP Chi-restraints excluded: chain H residue 2026 SER Chi-restraints excluded: chain H residue 2030 LYS Chi-restraints excluded: chain H residue 2031 ASN Chi-restraints excluded: chain H residue 2043 SER Chi-restraints excluded: chain H residue 2048 LEU Chi-restraints excluded: chain H residue 2050 SER Chi-restraints excluded: chain H residue 2052 THR Chi-restraints excluded: chain H residue 2060 SER Chi-restraints excluded: chain H residue 2061 ARG Chi-restraints excluded: chain H residue 2064 LYS Chi-restraints excluded: chain H residue 2068 MET Chi-restraints excluded: chain H residue 2072 ASP Chi-restraints excluded: chain H residue 2081 ILE Chi-restraints excluded: chain H residue 2092 LEU Chi-restraints excluded: chain H residue 2100 GLN Chi-restraints excluded: chain H residue 2108 TRP Chi-restraints excluded: chain H residue 2114 LEU Chi-restraints excluded: chain H residue 2129 ASP Chi-restraints excluded: chain H residue 2132 VAL Chi-restraints excluded: chain H residue 2135 HIS Chi-restraints excluded: chain H residue 2136 GLU Chi-restraints excluded: chain H residue 2149 LEU Chi-restraints excluded: chain H residue 2204 LEU Chi-restraints excluded: chain H residue 2205 LEU Chi-restraints excluded: chain H residue 2208 ASN Chi-restraints excluded: chain H residue 2213 VAL Chi-restraints excluded: chain H residue 2242 TYR Chi-restraints excluded: chain H residue 2246 ILE Chi-restraints excluded: chain H residue 2247 ILE Chi-restraints excluded: chain H residue 2253 LEU Chi-restraints excluded: chain H residue 2265 GLN Chi-restraints excluded: chain H residue 2268 TYR Chi-restraints excluded: chain H residue 2269 LYS Chi-restraints excluded: chain H residue 2284 ASN Chi-restraints excluded: chain H residue 2285 GLN Chi-restraints excluded: chain H residue 2298 GLN Chi-restraints excluded: chain H residue 2317 LEU Chi-restraints excluded: chain H residue 2343 VAL Chi-restraints excluded: chain H residue 2346 ILE Chi-restraints excluded: chain H residue 2360 LYS Chi-restraints excluded: chain H residue 2361 LYS Chi-restraints excluded: chain H residue 2363 LEU Chi-restraints excluded: chain H residue 2385 THR Chi-restraints excluded: chain H residue 2388 LEU Chi-restraints excluded: chain H residue 2389 ARG Chi-restraints excluded: chain H residue 2390 LEU Chi-restraints excluded: chain H residue 2392 ASN Chi-restraints excluded: chain H residue 2395 ILE Chi-restraints excluded: chain H residue 2400 LEU Chi-restraints excluded: chain H residue 2401 LYS Chi-restraints excluded: chain H residue 2402 GLN Chi-restraints excluded: chain H residue 2404 ASN Chi-restraints excluded: chain H residue 2405 MET Chi-restraints excluded: chain H residue 2411 PRO Chi-restraints excluded: chain H residue 2422 ASP Chi-restraints excluded: chain H residue 2432 SER Chi-restraints excluded: chain H residue 2449 ILE Chi-restraints excluded: chain H residue 2452 PHE Chi-restraints excluded: chain H residue 2454 ILE Chi-restraints excluded: chain H residue 2458 THR Chi-restraints excluded: chain H residue 2467 SER Chi-restraints excluded: chain H residue 2468 ASN Chi-restraints excluded: chain H residue 2470 ASP Chi-restraints excluded: chain H residue 2471 LEU Chi-restraints excluded: chain H residue 2481 PHE Chi-restraints excluded: chain H residue 2487 VAL Chi-restraints excluded: chain H residue 2503 THR Chi-restraints excluded: chain H residue 2518 PHE Chi-restraints excluded: chain H residue 2519 VAL Chi-restraints excluded: chain H residue 2523 THR Chi-restraints excluded: chain H residue 2525 LEU Chi-restraints excluded: chain H residue 2529 LEU Chi-restraints excluded: chain H residue 2531 LYS Chi-restraints excluded: chain H residue 2532 LEU Chi-restraints excluded: chain H residue 2535 ASN Chi-restraints excluded: chain H residue 2536 ASP Chi-restraints excluded: chain H residue 2542 GLN Chi-restraints excluded: chain H residue 2554 SER Chi-restraints excluded: chain H residue 2555 ASN Chi-restraints excluded: chain H residue 2560 LYS Chi-restraints excluded: chain H residue 2565 ILE Chi-restraints excluded: chain H residue 2579 ASP Chi-restraints excluded: chain H residue 2602 SER Chi-restraints excluded: chain H residue 2606 TYR Chi-restraints excluded: chain H residue 2630 ILE Chi-restraints excluded: chain H residue 2644 ILE Chi-restraints excluded: chain H residue 2653 THR Chi-restraints excluded: chain H residue 2662 VAL Chi-restraints excluded: chain H residue 2663 THR Chi-restraints excluded: chain H residue 2666 ASP Chi-restraints excluded: chain H residue 2674 GLU Chi-restraints excluded: chain H residue 2676 VAL Chi-restraints excluded: chain H residue 2680 LEU Chi-restraints excluded: chain H residue 2684 TYR Chi-restraints excluded: chain H residue 2688 MET Chi-restraints excluded: chain H residue 2703 VAL Chi-restraints excluded: chain H residue 2742 TYR Chi-restraints excluded: chain H residue 2743 ARG Chi-restraints excluded: chain H residue 2753 MET Chi-restraints excluded: chain H residue 2763 VAL Chi-restraints excluded: chain H residue 2766 LEU Chi-restraints excluded: chain H residue 2778 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 8.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F1145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1534 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F1597 ASN ** F1737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1860 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2076 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2397 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2453 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F2473 GLN ** F2483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2526 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2575 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F2738 ASN ** F2764 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1534 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1860 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2012 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2016 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2076 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2397 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2453 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H2473 GLN ** H2483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2575 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H2738 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8701 moved from start: 0.9754 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.042 0.509 34164 Z= 2.742 Angle : 2.899 38.969 46840 Z= 1.494 Chirality : 0.106 0.868 5844 Planarity : 0.019 0.159 6088 Dihedral : 13.533 73.314 5398 Min Nonbonded Distance : 1.565 Molprobity Statistics. All-atom Clashscore : 179.80 Ramachandran Plot: Outliers : 2.80 % Allowed : 47.52 % Favored : 49.69 % Rotamer: Outliers : 31.06 % Allowed : 23.23 % Favored : 45.71 % Cbeta Deviations : 0.84 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 7.27 % Twisted General : 4.52 % 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: -7.67 (0.08), residues: 3506 helix: -4.80 (0.05), residues: 2082 sheet: -4.09 (0.68), residues: 40 loop : -5.45 (0.12), residues: 1384 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.059 0.010 TRP H2226 HIS 0.033 0.008 HIS H1476 PHE 0.110 0.011 PHE H1780 TYR 0.075 0.009 TYR H1481 ARG 0.030 0.003 ARG H2165 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 782 residues out of total 3226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 702 poor density : 80 time to evaluate : 3.513 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: F 1581 MET cc_start: 0.9295 (tmm) cc_final: 0.9020 (tmm) REVERT: F 1704 MET cc_start: 0.9471 (tpp) cc_final: 0.8948 (tpp) REVERT: F 1707 ASN cc_start: 0.9799 (OUTLIER) cc_final: 0.9396 (m110) REVERT: F 1769 GLN cc_start: 0.9525 (OUTLIER) cc_final: 0.9314 (tm130) REVERT: F 1916 GLN cc_start: 0.9686 (OUTLIER) cc_final: 0.9381 (pp30) REVERT: F 2061 ARG cc_start: 0.9412 (OUTLIER) cc_final: 0.9029 (mmp80) REVERT: F 2081 ILE cc_start: 0.9076 (OUTLIER) cc_final: 0.8855 (tp) REVERT: F 2092 LEU cc_start: 0.9340 (OUTLIER) cc_final: 0.8957 (tt) REVERT: F 2100 GLN cc_start: 0.9621 (OUTLIER) cc_final: 0.9132 (pt0) REVERT: F 2298 GLN cc_start: 0.8658 (OUTLIER) cc_final: 0.7998 (tp-100) REVERT: F 2388 LEU cc_start: 0.9410 (OUTLIER) cc_final: 0.9201 (mm) REVERT: F 2481 PHE cc_start: 0.8690 (OUTLIER) cc_final: 0.8239 (t80) REVERT: F 2518 PHE cc_start: 0.9190 (OUTLIER) cc_final: 0.8897 (t80) REVERT: F 2606 TYR cc_start: 0.8972 (OUTLIER) cc_final: 0.8741 (t80) REVERT: F 2786 PHE cc_start: 0.8871 (OUTLIER) cc_final: 0.8377 (p90) REVERT: H 1535 ARG cc_start: 0.9714 (OUTLIER) cc_final: 0.9490 (mmm-85) REVERT: H 1581 MET cc_start: 0.9289 (tmm) cc_final: 0.9045 (tmm) REVERT: H 1704 MET cc_start: 0.9473 (tpp) cc_final: 0.8948 (tpp) REVERT: H 1707 ASN cc_start: 0.9799 (OUTLIER) cc_final: 0.9398 (m110) REVERT: H 1769 GLN cc_start: 0.9525 (OUTLIER) cc_final: 0.9320 (tm130) REVERT: H 1916 GLN cc_start: 0.9685 (OUTLIER) cc_final: 0.9374 (pp30) REVERT: H 2061 ARG cc_start: 0.9410 (OUTLIER) cc_final: 0.9029 (mmp80) REVERT: H 2081 ILE cc_start: 0.9109 (OUTLIER) cc_final: 0.8888 (tp) REVERT: H 2092 LEU cc_start: 0.9344 (OUTLIER) cc_final: 0.8969 (tt) REVERT: H 2100 GLN cc_start: 0.9611 (OUTLIER) cc_final: 0.9132 (pt0) REVERT: H 2298 GLN cc_start: 0.8688 (OUTLIER) cc_final: 0.8082 (tp-100) REVERT: H 2388 LEU cc_start: 0.9404 (OUTLIER) cc_final: 0.9199 (mm) REVERT: H 2481 PHE cc_start: 0.8636 (OUTLIER) cc_final: 0.8245 (t80) REVERT: H 2518 PHE cc_start: 0.9202 (OUTLIER) cc_final: 0.8897 (t80) REVERT: H 2606 TYR cc_start: 0.8959 (OUTLIER) cc_final: 0.8725 (t80) outliers start: 702 outliers final: 532 residues processed: 759 average time/residue: 0.4516 time to fit residues: 565.3402 Evaluate side-chains 637 residues out of total 3226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 558 poor density : 79 time to evaluate : 3.318 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 971 ARG Chi-restraints excluded: chain F residue 988 LEU Chi-restraints excluded: chain F residue 997 MET Chi-restraints excluded: chain F residue 1010 LYS Chi-restraints excluded: chain F residue 1053 PHE Chi-restraints excluded: chain F residue 1072 GLN Chi-restraints excluded: chain F residue 1133 ARG Chi-restraints excluded: chain F residue 1139 SER Chi-restraints excluded: chain F residue 1147 PHE Chi-restraints excluded: chain F residue 1151 TRP Chi-restraints excluded: chain F residue 1169 ASP Chi-restraints excluded: chain F residue 1174 LEU Chi-restraints excluded: chain F residue 1180 PHE Chi-restraints excluded: chain F residue 1181 ILE Chi-restraints excluded: chain F residue 1192 ILE Chi-restraints excluded: chain F residue 1195 GLN Chi-restraints excluded: chain F residue 1208 TYR Chi-restraints excluded: chain F residue 1215 TRP Chi-restraints excluded: chain F residue 1244 TYR Chi-restraints excluded: chain F residue 1259 LEU Chi-restraints excluded: chain F residue 1260 HIS Chi-restraints excluded: chain F residue 1261 ILE Chi-restraints excluded: chain F residue 1284 PHE Chi-restraints excluded: chain F residue 1288 PHE Chi-restraints excluded: chain F residue 1291 VAL Chi-restraints excluded: chain F residue 1300 THR Chi-restraints excluded: chain F residue 1314 LEU Chi-restraints excluded: chain F residue 1318 TYR Chi-restraints excluded: chain F residue 1330 PHE Chi-restraints excluded: chain F residue 1336 SER Chi-restraints excluded: chain F residue 1340 ILE Chi-restraints excluded: chain F residue 1351 ILE Chi-restraints excluded: chain F residue 1353 SER Chi-restraints excluded: chain F residue 1355 LEU Chi-restraints excluded: chain F residue 1356 LEU Chi-restraints excluded: chain F residue 1357 ASN Chi-restraints excluded: chain F residue 1369 SER Chi-restraints excluded: chain F residue 1370 LEU Chi-restraints excluded: chain F residue 1372 ASN Chi-restraints excluded: chain F residue 1375 CYS Chi-restraints excluded: chain F residue 1381 LEU Chi-restraints excluded: chain F residue 1384 ASN Chi-restraints excluded: chain F residue 1388 SER Chi-restraints excluded: chain F residue 1391 PHE Chi-restraints excluded: chain F residue 1397 LEU Chi-restraints excluded: chain F residue 1398 LEU Chi-restraints excluded: chain F residue 1406 ILE Chi-restraints excluded: chain F residue 1408 THR Chi-restraints excluded: chain F residue 1413 LEU Chi-restraints excluded: chain F residue 1421 VAL Chi-restraints excluded: chain F residue 1424 ASP Chi-restraints excluded: chain F residue 1431 LEU Chi-restraints excluded: chain F residue 1444 LEU Chi-restraints excluded: chain F residue 1450 SER Chi-restraints excluded: chain F residue 1460 ILE Chi-restraints excluded: chain F residue 1471 ASN Chi-restraints excluded: chain F residue 1474 LYS Chi-restraints excluded: chain F residue 1493 LEU Chi-restraints excluded: chain F residue 1496 ARG Chi-restraints excluded: chain F residue 1502 VAL Chi-restraints excluded: chain F residue 1518 ASN Chi-restraints excluded: chain F residue 1520 GLU Chi-restraints excluded: chain F residue 1521 MET Chi-restraints excluded: chain F residue 1527 GLU Chi-restraints excluded: chain F residue 1533 TYR Chi-restraints excluded: chain F residue 1537 SER Chi-restraints excluded: chain F residue 1539 PHE Chi-restraints excluded: chain F residue 1551 VAL Chi-restraints excluded: chain F residue 1612 ILE Chi-restraints excluded: chain F residue 1614 ASP Chi-restraints excluded: chain F residue 1615 THR Chi-restraints excluded: chain F residue 1624 ASN Chi-restraints excluded: chain F residue 1630 PHE Chi-restraints excluded: chain F residue 1633 SER Chi-restraints excluded: chain F residue 1635 ILE Chi-restraints excluded: chain F residue 1648 LEU Chi-restraints excluded: chain F residue 1660 GLU Chi-restraints excluded: chain F residue 1663 LEU Chi-restraints excluded: chain F residue 1666 LEU Chi-restraints excluded: chain F residue 1673 TYR Chi-restraints excluded: chain F residue 1685 ILE Chi-restraints excluded: chain F residue 1691 MET Chi-restraints excluded: chain F residue 1694 HIS Chi-restraints excluded: chain F residue 1695 VAL Chi-restraints excluded: chain F residue 1707 ASN Chi-restraints excluded: chain F residue 1708 VAL Chi-restraints excluded: chain F residue 1711 MET Chi-restraints excluded: chain F residue 1718 CYS Chi-restraints excluded: chain F residue 1726 ILE Chi-restraints excluded: chain F residue 1729 SER Chi-restraints excluded: chain F residue 1730 LEU Chi-restraints excluded: chain F residue 1735 ILE Chi-restraints excluded: chain F residue 1740 LEU Chi-restraints excluded: chain F residue 1741 LYS Chi-restraints excluded: chain F residue 1746 LYS Chi-restraints excluded: chain F residue 1755 MET Chi-restraints excluded: chain F residue 1760 ILE Chi-restraints excluded: chain F residue 1767 THR Chi-restraints excluded: chain F residue 1769 GLN Chi-restraints excluded: chain F residue 1770 LYS Chi-restraints excluded: chain F residue 1771 ILE Chi-restraints excluded: chain F residue 1776 ASN Chi-restraints excluded: chain F residue 1780 PHE Chi-restraints excluded: chain F residue 1795 ASN Chi-restraints excluded: chain F residue 1796 SER Chi-restraints excluded: chain F residue 1798 ASN Chi-restraints excluded: chain F residue 1800 ILE Chi-restraints excluded: chain F residue 1804 THR Chi-restraints excluded: chain F residue 1815 PHE Chi-restraints excluded: chain F residue 1831 ILE Chi-restraints excluded: chain F residue 1837 SER Chi-restraints excluded: chain F residue 1843 THR Chi-restraints excluded: chain F residue 1847 GLU Chi-restraints excluded: chain F residue 1856 VAL Chi-restraints excluded: chain F residue 1865 ASP Chi-restraints excluded: chain F residue 1870 THR Chi-restraints excluded: chain F residue 1876 SER Chi-restraints excluded: chain F residue 1887 ASN Chi-restraints excluded: chain F residue 1888 LEU Chi-restraints excluded: chain F residue 1889 PRO Chi-restraints excluded: chain F residue 1915 SER Chi-restraints excluded: chain F residue 1916 GLN Chi-restraints excluded: chain F residue 1922 THR Chi-restraints excluded: chain F residue 1926 ILE Chi-restraints excluded: chain F residue 1928 GLU Chi-restraints excluded: chain F residue 1940 THR Chi-restraints excluded: chain F residue 1942 PHE Chi-restraints excluded: chain F residue 1944 GLN Chi-restraints excluded: chain F residue 1945 THR Chi-restraints excluded: chain F residue 1948 SER Chi-restraints excluded: chain F residue 1950 MET Chi-restraints excluded: chain F residue 1959 THR Chi-restraints excluded: chain F residue 1964 ASP Chi-restraints excluded: chain F residue 1966 LYS Chi-restraints excluded: chain F residue 1968 THR Chi-restraints excluded: chain F residue 1974 THR Chi-restraints excluded: chain F residue 1976 MET Chi-restraints excluded: chain F residue 1978 VAL Chi-restraints excluded: chain F residue 1983 SER Chi-restraints excluded: chain F residue 1984 LEU Chi-restraints excluded: chain F residue 1989 LYS Chi-restraints excluded: chain F residue 1990 CYS Chi-restraints excluded: chain F residue 1991 SER Chi-restraints excluded: chain F residue 1994 LEU Chi-restraints excluded: chain F residue 1998 SER Chi-restraints excluded: chain F residue 1999 ILE Chi-restraints excluded: chain F residue 2001 GLN Chi-restraints excluded: chain F residue 2006 VAL Chi-restraints excluded: chain F residue 2017 ASP Chi-restraints excluded: chain F residue 2023 THR Chi-restraints excluded: chain F residue 2026 SER Chi-restraints excluded: chain F residue 2030 LYS Chi-restraints excluded: chain F residue 2031 ASN Chi-restraints excluded: chain F residue 2032 ILE Chi-restraints excluded: chain F residue 2043 SER Chi-restraints excluded: chain F residue 2045 ILE Chi-restraints excluded: chain F residue 2047 LYS Chi-restraints excluded: chain F residue 2048 LEU Chi-restraints excluded: chain F residue 2050 SER Chi-restraints excluded: chain F residue 2052 THR Chi-restraints excluded: chain F residue 2060 SER Chi-restraints excluded: chain F residue 2061 ARG Chi-restraints excluded: chain F residue 2064 LYS Chi-restraints excluded: chain F residue 2068 MET Chi-restraints excluded: chain F residue 2072 ASP Chi-restraints excluded: chain F residue 2073 LEU Chi-restraints excluded: chain F residue 2081 ILE Chi-restraints excluded: chain F residue 2092 LEU Chi-restraints excluded: chain F residue 2100 GLN Chi-restraints excluded: chain F residue 2102 LYS Chi-restraints excluded: chain F residue 2106 VAL Chi-restraints excluded: chain F residue 2108 TRP Chi-restraints excluded: chain F residue 2110 SER Chi-restraints excluded: chain F residue 2112 SER Chi-restraints excluded: chain F residue 2114 LEU Chi-restraints excluded: chain F residue 2129 ASP Chi-restraints excluded: chain F residue 2132 VAL Chi-restraints excluded: chain F residue 2135 HIS Chi-restraints excluded: chain F residue 2136 GLU Chi-restraints excluded: chain F residue 2155 LYS Chi-restraints excluded: chain F residue 2202 ARG Chi-restraints excluded: chain F residue 2204 LEU Chi-restraints excluded: chain F residue 2205 LEU Chi-restraints excluded: chain F residue 2208 ASN Chi-restraints excluded: chain F residue 2215 LYS Chi-restraints excluded: chain F residue 2240 ASN Chi-restraints excluded: chain F residue 2242 TYR Chi-restraints excluded: chain F residue 2246 ILE Chi-restraints excluded: chain F residue 2247 ILE Chi-restraints excluded: chain F residue 2253 LEU Chi-restraints excluded: chain F residue 2263 ILE Chi-restraints excluded: chain F residue 2265 GLN Chi-restraints excluded: chain F residue 2268 TYR Chi-restraints excluded: chain F residue 2269 LYS Chi-restraints excluded: chain F residue 2284 ASN Chi-restraints excluded: chain F residue 2285 GLN Chi-restraints excluded: chain F residue 2298 GLN Chi-restraints excluded: chain F residue 2317 LEU Chi-restraints excluded: chain F residue 2339 LYS Chi-restraints excluded: chain F residue 2341 GLN Chi-restraints excluded: chain F residue 2343 VAL Chi-restraints excluded: chain F residue 2345 LYS Chi-restraints excluded: chain F residue 2346 ILE Chi-restraints excluded: chain F residue 2360 LYS Chi-restraints excluded: chain F residue 2363 LEU Chi-restraints excluded: chain F residue 2373 SER Chi-restraints excluded: chain F residue 2374 VAL Chi-restraints excluded: chain F residue 2388 LEU Chi-restraints excluded: chain F residue 2389 ARG Chi-restraints excluded: chain F residue 2390 LEU Chi-restraints excluded: chain F residue 2395 ILE Chi-restraints excluded: chain F residue 2397 GLN Chi-restraints excluded: chain F residue 2400 LEU Chi-restraints excluded: chain F residue 2401 LYS Chi-restraints excluded: chain F residue 2402 GLN Chi-restraints excluded: chain F residue 2404 ASN Chi-restraints excluded: chain F residue 2406 GLU Chi-restraints excluded: chain F residue 2411 PRO Chi-restraints excluded: chain F residue 2422 ASP Chi-restraints excluded: chain F residue 2427 ARG Chi-restraints excluded: chain F residue 2432 SER Chi-restraints excluded: chain F residue 2449 ILE Chi-restraints excluded: chain F residue 2451 THR Chi-restraints excluded: chain F residue 2452 PHE Chi-restraints excluded: chain F residue 2454 ILE Chi-restraints excluded: chain F residue 2458 THR Chi-restraints excluded: chain F residue 2468 ASN Chi-restraints excluded: chain F residue 2470 ASP Chi-restraints excluded: chain F residue 2474 ASP Chi-restraints excluded: chain F residue 2481 PHE Chi-restraints excluded: chain F residue 2501 ILE Chi-restraints excluded: chain F residue 2503 THR Chi-restraints excluded: chain F residue 2512 LYS Chi-restraints excluded: chain F residue 2518 PHE Chi-restraints excluded: chain F residue 2519 VAL Chi-restraints excluded: chain F residue 2523 THR Chi-restraints excluded: chain F residue 2531 LYS Chi-restraints excluded: chain F residue 2532 LEU Chi-restraints excluded: chain F residue 2535 ASN Chi-restraints excluded: chain F residue 2536 ASP Chi-restraints excluded: chain F residue 2542 GLN Chi-restraints excluded: chain F residue 2554 SER Chi-restraints excluded: chain F residue 2555 ASN Chi-restraints excluded: chain F residue 2560 LYS Chi-restraints excluded: chain F residue 2564 LYS Chi-restraints excluded: chain F residue 2565 ILE Chi-restraints excluded: chain F residue 2579 ASP Chi-restraints excluded: chain F residue 2602 SER Chi-restraints excluded: chain F residue 2606 TYR Chi-restraints excluded: chain F residue 2630 ILE Chi-restraints excluded: chain F residue 2631 ASP Chi-restraints excluded: chain F residue 2644 ILE Chi-restraints excluded: chain F residue 2650 PHE Chi-restraints excluded: chain F residue 2653 THR Chi-restraints excluded: chain F residue 2662 VAL Chi-restraints excluded: chain F residue 2663 THR Chi-restraints excluded: chain F residue 2665 VAL Chi-restraints excluded: chain F residue 2666 ASP Chi-restraints excluded: chain F residue 2674 GLU Chi-restraints excluded: chain F residue 2676 VAL Chi-restraints excluded: chain F residue 2680 LEU Chi-restraints excluded: chain F residue 2684 TYR Chi-restraints excluded: chain F residue 2688 MET Chi-restraints excluded: chain F residue 2701 SER Chi-restraints excluded: chain F residue 2739 GLN Chi-restraints excluded: chain F residue 2742 TYR Chi-restraints excluded: chain F residue 2743 ARG Chi-restraints excluded: chain F residue 2748 VAL Chi-restraints excluded: chain F residue 2753 MET Chi-restraints excluded: chain F residue 2762 SER Chi-restraints excluded: chain F residue 2763 VAL Chi-restraints excluded: chain F residue 2766 LEU Chi-restraints excluded: chain F residue 2771 THR Chi-restraints excluded: chain F residue 2778 VAL Chi-restraints excluded: chain F residue 2779 ILE Chi-restraints excluded: chain F residue 2784 SER Chi-restraints excluded: chain F residue 2786 PHE Chi-restraints excluded: chain H residue 971 ARG Chi-restraints excluded: chain H residue 988 LEU Chi-restraints excluded: chain H residue 997 MET Chi-restraints excluded: chain H residue 1010 LYS Chi-restraints excluded: chain H residue 1053 PHE Chi-restraints excluded: chain H residue 1072 GLN Chi-restraints excluded: chain H residue 1133 ARG Chi-restraints excluded: chain H residue 1139 SER Chi-restraints excluded: chain H residue 1147 PHE Chi-restraints excluded: chain H residue 1151 TRP Chi-restraints excluded: chain H residue 1169 ASP Chi-restraints excluded: chain H residue 1172 TYR Chi-restraints excluded: chain H residue 1174 LEU Chi-restraints excluded: chain H residue 1180 PHE Chi-restraints excluded: chain H residue 1181 ILE Chi-restraints excluded: chain H residue 1192 ILE Chi-restraints excluded: chain H residue 1195 GLN Chi-restraints excluded: chain H residue 1208 TYR Chi-restraints excluded: chain H residue 1215 TRP Chi-restraints excluded: chain H residue 1244 TYR Chi-restraints excluded: chain H residue 1259 LEU Chi-restraints excluded: chain H residue 1260 HIS Chi-restraints excluded: chain H residue 1261 ILE Chi-restraints excluded: chain H residue 1284 PHE Chi-restraints excluded: chain H residue 1286 LEU Chi-restraints excluded: chain H residue 1288 PHE Chi-restraints excluded: chain H residue 1291 VAL Chi-restraints excluded: chain H residue 1314 LEU Chi-restraints excluded: chain H residue 1318 TYR Chi-restraints excluded: chain H residue 1330 PHE Chi-restraints excluded: chain H residue 1336 SER Chi-restraints excluded: chain H residue 1340 ILE Chi-restraints excluded: chain H residue 1351 ILE Chi-restraints excluded: chain H residue 1353 SER Chi-restraints excluded: chain H residue 1355 LEU Chi-restraints excluded: chain H residue 1356 LEU Chi-restraints excluded: chain H residue 1357 ASN Chi-restraints excluded: chain H residue 1369 SER Chi-restraints excluded: chain H residue 1370 LEU Chi-restraints excluded: chain H residue 1372 ASN Chi-restraints excluded: chain H residue 1375 CYS Chi-restraints excluded: chain H residue 1381 LEU Chi-restraints excluded: chain H residue 1384 ASN Chi-restraints excluded: chain H residue 1388 SER Chi-restraints excluded: chain H residue 1391 PHE Chi-restraints excluded: chain H residue 1397 LEU Chi-restraints excluded: chain H residue 1398 LEU Chi-restraints excluded: chain H residue 1406 ILE Chi-restraints excluded: chain H residue 1408 THR Chi-restraints excluded: chain H residue 1413 LEU Chi-restraints excluded: chain H residue 1417 PHE Chi-restraints excluded: chain H residue 1421 VAL Chi-restraints excluded: chain H residue 1424 ASP Chi-restraints excluded: chain H residue 1431 LEU Chi-restraints excluded: chain H residue 1440 ASP Chi-restraints excluded: chain H residue 1444 LEU Chi-restraints excluded: chain H residue 1450 SER Chi-restraints excluded: chain H residue 1460 ILE Chi-restraints excluded: chain H residue 1471 ASN Chi-restraints excluded: chain H residue 1474 LYS Chi-restraints excluded: chain H residue 1493 LEU Chi-restraints excluded: chain H residue 1496 ARG Chi-restraints excluded: chain H residue 1502 VAL Chi-restraints excluded: chain H residue 1518 ASN Chi-restraints excluded: chain H residue 1520 GLU Chi-restraints excluded: chain H residue 1521 MET Chi-restraints excluded: chain H residue 1527 GLU Chi-restraints excluded: chain H residue 1533 TYR Chi-restraints excluded: chain H residue 1535 ARG Chi-restraints excluded: chain H residue 1537 SER Chi-restraints excluded: chain H residue 1539 PHE Chi-restraints excluded: chain H residue 1551 VAL Chi-restraints excluded: chain H residue 1614 ASP Chi-restraints excluded: chain H residue 1615 THR Chi-restraints excluded: chain H residue 1624 ASN Chi-restraints excluded: chain H residue 1630 PHE Chi-restraints excluded: chain H residue 1633 SER Chi-restraints excluded: chain H residue 1635 ILE Chi-restraints excluded: chain H residue 1648 LEU Chi-restraints excluded: chain H residue 1660 GLU Chi-restraints excluded: chain H residue 1663 LEU Chi-restraints excluded: chain H residue 1666 LEU Chi-restraints excluded: chain H residue 1673 TYR Chi-restraints excluded: chain H residue 1685 ILE Chi-restraints excluded: chain H residue 1691 MET Chi-restraints excluded: chain H residue 1694 HIS Chi-restraints excluded: chain H residue 1695 VAL Chi-restraints excluded: chain H residue 1707 ASN Chi-restraints excluded: chain H residue 1708 VAL Chi-restraints excluded: chain H residue 1711 MET Chi-restraints excluded: chain H residue 1718 CYS Chi-restraints excluded: chain H residue 1724 LEU Chi-restraints excluded: chain H residue 1726 ILE Chi-restraints excluded: chain H residue 1729 SER Chi-restraints excluded: chain H residue 1730 LEU Chi-restraints excluded: chain H residue 1735 ILE Chi-restraints excluded: chain H residue 1740 LEU Chi-restraints excluded: chain H residue 1741 LYS Chi-restraints excluded: chain H residue 1746 LYS Chi-restraints excluded: chain H residue 1755 MET Chi-restraints excluded: chain H residue 1760 ILE Chi-restraints excluded: chain H residue 1767 THR Chi-restraints excluded: chain H residue 1769 GLN Chi-restraints excluded: chain H residue 1770 LYS Chi-restraints excluded: chain H residue 1771 ILE Chi-restraints excluded: chain H residue 1776 ASN Chi-restraints excluded: chain H residue 1780 PHE Chi-restraints excluded: chain H residue 1795 ASN Chi-restraints excluded: chain H residue 1796 SER Chi-restraints excluded: chain H residue 1798 ASN Chi-restraints excluded: chain H residue 1800 ILE Chi-restraints excluded: chain H residue 1804 THR Chi-restraints excluded: chain H residue 1805 TRP Chi-restraints excluded: chain H residue 1815 PHE Chi-restraints excluded: chain H residue 1831 ILE Chi-restraints excluded: chain H residue 1837 SER Chi-restraints excluded: chain H residue 1843 THR Chi-restraints excluded: chain H residue 1847 GLU Chi-restraints excluded: chain H residue 1856 VAL Chi-restraints excluded: chain H residue 1865 ASP Chi-restraints excluded: chain H residue 1870 THR Chi-restraints excluded: chain H residue 1876 SER Chi-restraints excluded: chain H residue 1887 ASN Chi-restraints excluded: chain H residue 1888 LEU Chi-restraints excluded: chain H residue 1915 SER Chi-restraints excluded: chain H residue 1916 GLN Chi-restraints excluded: chain H residue 1922 THR Chi-restraints excluded: chain H residue 1926 ILE Chi-restraints excluded: chain H residue 1928 GLU Chi-restraints excluded: chain H residue 1940 THR Chi-restraints excluded: chain H residue 1942 PHE Chi-restraints excluded: chain H residue 1944 GLN Chi-restraints excluded: chain H residue 1945 THR Chi-restraints excluded: chain H residue 1948 SER Chi-restraints excluded: chain H residue 1950 MET Chi-restraints excluded: chain H residue 1959 THR Chi-restraints excluded: chain H residue 1964 ASP Chi-restraints excluded: chain H residue 1966 LYS Chi-restraints excluded: chain H residue 1968 THR Chi-restraints excluded: chain H residue 1974 THR Chi-restraints excluded: chain H residue 1976 MET Chi-restraints excluded: chain H residue 1978 VAL Chi-restraints excluded: chain H residue 1983 SER Chi-restraints excluded: chain H residue 1984 LEU Chi-restraints excluded: chain H residue 1989 LYS Chi-restraints excluded: chain H residue 1990 CYS Chi-restraints excluded: chain H residue 1991 SER Chi-restraints excluded: chain H residue 1994 LEU Chi-restraints excluded: chain H residue 1998 SER Chi-restraints excluded: chain H residue 1999 ILE Chi-restraints excluded: chain H residue 2001 GLN Chi-restraints excluded: chain H residue 2006 VAL Chi-restraints excluded: chain H residue 2017 ASP Chi-restraints excluded: chain H residue 2023 THR Chi-restraints excluded: chain H residue 2026 SER Chi-restraints excluded: chain H residue 2030 LYS Chi-restraints excluded: chain H residue 2031 ASN Chi-restraints excluded: chain H residue 2032 ILE Chi-restraints excluded: chain H residue 2043 SER Chi-restraints excluded: chain H residue 2045 ILE Chi-restraints excluded: chain H residue 2047 LYS Chi-restraints excluded: chain H residue 2048 LEU Chi-restraints excluded: chain H residue 2050 SER Chi-restraints excluded: chain H residue 2052 THR Chi-restraints excluded: chain H residue 2060 SER Chi-restraints excluded: chain H residue 2061 ARG Chi-restraints excluded: chain H residue 2064 LYS Chi-restraints excluded: chain H residue 2068 MET Chi-restraints excluded: chain H residue 2072 ASP Chi-restraints excluded: chain H residue 2073 LEU Chi-restraints excluded: chain H residue 2081 ILE Chi-restraints excluded: chain H residue 2092 LEU Chi-restraints excluded: chain H residue 2100 GLN Chi-restraints excluded: chain H residue 2102 LYS Chi-restraints excluded: chain H residue 2106 VAL Chi-restraints excluded: chain H residue 2108 TRP Chi-restraints excluded: chain H residue 2110 SER Chi-restraints excluded: chain H residue 2112 SER Chi-restraints excluded: chain H residue 2114 LEU Chi-restraints excluded: chain H residue 2124 ILE Chi-restraints excluded: chain H residue 2129 ASP Chi-restraints excluded: chain H residue 2132 VAL Chi-restraints excluded: chain H residue 2135 HIS Chi-restraints excluded: chain H residue 2136 GLU Chi-restraints excluded: chain H residue 2149 LEU Chi-restraints excluded: chain H residue 2155 LYS Chi-restraints excluded: chain H residue 2202 ARG Chi-restraints excluded: chain H residue 2204 LEU Chi-restraints excluded: chain H residue 2205 LEU Chi-restraints excluded: chain H residue 2208 ASN Chi-restraints excluded: chain H residue 2215 LYS Chi-restraints excluded: chain H residue 2240 ASN Chi-restraints excluded: chain H residue 2242 TYR Chi-restraints excluded: chain H residue 2246 ILE Chi-restraints excluded: chain H residue 2247 ILE Chi-restraints excluded: chain H residue 2253 LEU Chi-restraints excluded: chain H residue 2263 ILE Chi-restraints excluded: chain H residue 2265 GLN Chi-restraints excluded: chain H residue 2268 TYR Chi-restraints excluded: chain H residue 2269 LYS Chi-restraints excluded: chain H residue 2284 ASN Chi-restraints excluded: chain H residue 2285 GLN Chi-restraints excluded: chain H residue 2298 GLN Chi-restraints excluded: chain H residue 2302 GLN Chi-restraints excluded: chain H residue 2317 LEU Chi-restraints excluded: chain H residue 2339 LYS Chi-restraints excluded: chain H residue 2341 GLN Chi-restraints excluded: chain H residue 2343 VAL Chi-restraints excluded: chain H residue 2345 LYS Chi-restraints excluded: chain H residue 2346 ILE Chi-restraints excluded: chain H residue 2360 LYS Chi-restraints excluded: chain H residue 2363 LEU Chi-restraints excluded: chain H residue 2364 LEU Chi-restraints excluded: chain H residue 2373 SER Chi-restraints excluded: chain H residue 2374 VAL Chi-restraints excluded: chain H residue 2388 LEU Chi-restraints excluded: chain H residue 2389 ARG Chi-restraints excluded: chain H residue 2390 LEU Chi-restraints excluded: chain H residue 2395 ILE Chi-restraints excluded: chain H residue 2397 GLN Chi-restraints excluded: chain H residue 2400 LEU Chi-restraints excluded: chain H residue 2401 LYS Chi-restraints excluded: chain H residue 2402 GLN Chi-restraints excluded: chain H residue 2404 ASN Chi-restraints excluded: chain H residue 2406 GLU Chi-restraints excluded: chain H residue 2411 PRO Chi-restraints excluded: chain H residue 2422 ASP Chi-restraints excluded: chain H residue 2427 ARG Chi-restraints excluded: chain H residue 2432 SER Chi-restraints excluded: chain H residue 2449 ILE Chi-restraints excluded: chain H residue 2451 THR Chi-restraints excluded: chain H residue 2452 PHE Chi-restraints excluded: chain H residue 2454 ILE Chi-restraints excluded: chain H residue 2458 THR Chi-restraints excluded: chain H residue 2468 ASN Chi-restraints excluded: chain H residue 2470 ASP Chi-restraints excluded: chain H residue 2474 ASP Chi-restraints excluded: chain H residue 2481 PHE Chi-restraints excluded: chain H residue 2512 LYS Chi-restraints excluded: chain H residue 2518 PHE Chi-restraints excluded: chain H residue 2519 VAL Chi-restraints excluded: chain H residue 2523 THR Chi-restraints excluded: chain H residue 2529 LEU Chi-restraints excluded: chain H residue 2531 LYS Chi-restraints excluded: chain H residue 2532 LEU Chi-restraints excluded: chain H residue 2536 ASP Chi-restraints excluded: chain H residue 2542 GLN Chi-restraints excluded: chain H residue 2554 SER Chi-restraints excluded: chain H residue 2555 ASN Chi-restraints excluded: chain H residue 2560 LYS Chi-restraints excluded: chain H residue 2564 LYS Chi-restraints excluded: chain H residue 2565 ILE Chi-restraints excluded: chain H residue 2579 ASP Chi-restraints excluded: chain H residue 2602 SER Chi-restraints excluded: chain H residue 2606 TYR Chi-restraints excluded: chain H residue 2630 ILE Chi-restraints excluded: chain H residue 2631 ASP Chi-restraints excluded: chain H residue 2644 ILE Chi-restraints excluded: chain H residue 2650 PHE Chi-restraints excluded: chain H residue 2653 THR Chi-restraints excluded: chain H residue 2662 VAL Chi-restraints excluded: chain H residue 2663 THR Chi-restraints excluded: chain H residue 2665 VAL Chi-restraints excluded: chain H residue 2666 ASP Chi-restraints excluded: chain H residue 2674 GLU Chi-restraints excluded: chain H residue 2676 VAL Chi-restraints excluded: chain H residue 2680 LEU Chi-restraints excluded: chain H residue 2684 TYR Chi-restraints excluded: chain H residue 2688 MET Chi-restraints excluded: chain H residue 2701 SER Chi-restraints excluded: chain H residue 2739 GLN Chi-restraints excluded: chain H residue 2742 TYR Chi-restraints excluded: chain H residue 2743 ARG Chi-restraints excluded: chain H residue 2753 MET Chi-restraints excluded: chain H residue 2762 SER Chi-restraints excluded: chain H residue 2763 VAL Chi-restraints excluded: chain H residue 2766 LEU Chi-restraints excluded: chain H residue 2771 THR Chi-restraints excluded: chain H residue 2778 VAL Chi-restraints excluded: chain H residue 2779 ILE Chi-restraints excluded: chain H residue 2784 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 8.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F1027 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1534 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1860 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2076 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2397 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2453 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2485 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2526 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2575 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2616 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2764 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1534 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1860 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2016 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2076 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2453 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2485 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2575 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2616 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8707 moved from start: 1.0308 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.042 0.512 34164 Z= 2.728 Angle : 2.891 38.330 46840 Z= 1.489 Chirality : 0.106 0.865 5844 Planarity : 0.019 0.159 6088 Dihedral : 13.646 75.830 5398 Min Nonbonded Distance : 1.594 Molprobity Statistics. All-atom Clashscore : 184.64 Ramachandran Plot: Outliers : 2.71 % Allowed : 50.60 % Favored : 46.69 % Rotamer: Outliers : 34.47 % Allowed : 21.77 % Favored : 43.76 % Cbeta Deviations : 0.80 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.09 % Twisted General : 4.67 % 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: -7.85 (0.08), residues: 3506 helix: -4.84 (0.05), residues: 2076 sheet: -4.17 (0.58), residues: 52 loop : -5.74 (0.12), residues: 1378 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.060 0.010 TRP F2226 HIS 0.031 0.008 HIS F1476 PHE 0.111 0.010 PHE H1780 TYR 0.080 0.009 TYR H1257 ARG 0.029 0.003 ARG H1496 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 857 residues out of total 3226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 779 poor density : 78 time to evaluate : 3.235 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: F 1212 MET cc_start: 0.9396 (mtm) cc_final: 0.9134 (mtt) REVERT: F 1306 ARG cc_start: 0.9591 (OUTLIER) cc_final: 0.9274 (tmm-80) REVERT: F 1704 MET cc_start: 0.9475 (tpp) cc_final: 0.8990 (tpp) REVERT: F 1707 ASN cc_start: 0.9793 (OUTLIER) cc_final: 0.9411 (m110) REVERT: F 1910 ARG cc_start: 0.9224 (OUTLIER) cc_final: 0.8986 (ptm160) REVERT: F 1916 GLN cc_start: 0.9642 (OUTLIER) cc_final: 0.9321 (pp30) REVERT: F 1920 MET cc_start: 0.9721 (mpp) cc_final: 0.9394 (mpp) REVERT: F 2061 ARG cc_start: 0.9395 (OUTLIER) cc_final: 0.8999 (mmp80) REVERT: F 2081 ILE cc_start: 0.8881 (OUTLIER) cc_final: 0.8609 (tp) REVERT: F 2100 GLN cc_start: 0.9603 (OUTLIER) cc_final: 0.9209 (pt0) REVERT: F 2279 PHE cc_start: 0.9663 (OUTLIER) cc_final: 0.9399 (m-80) REVERT: F 2298 GLN cc_start: 0.8718 (OUTLIER) cc_final: 0.7850 (tp-100) REVERT: F 2302 GLN cc_start: 0.9414 (OUTLIER) cc_final: 0.9148 (mp10) REVERT: F 2361 LYS cc_start: 0.9511 (OUTLIER) cc_final: 0.9133 (tptp) REVERT: F 2463 LEU cc_start: 0.9468 (OUTLIER) cc_final: 0.9186 (tm) REVERT: F 2481 PHE cc_start: 0.8684 (OUTLIER) cc_final: 0.8193 (t80) REVERT: F 2606 TYR cc_start: 0.8957 (OUTLIER) cc_final: 0.8680 (t80) REVERT: F 2695 LYS cc_start: 0.9418 (OUTLIER) cc_final: 0.9171 (ptpp) REVERT: F 2712 HIS cc_start: 0.6559 (OUTLIER) cc_final: 0.4481 (t70) REVERT: F 2786 PHE cc_start: 0.8902 (OUTLIER) cc_final: 0.8362 (p90) REVERT: H 1212 MET cc_start: 0.9385 (mtm) cc_final: 0.9114 (mtt) REVERT: H 1306 ARG cc_start: 0.9590 (OUTLIER) cc_final: 0.9267 (tmm-80) REVERT: H 1535 ARG cc_start: 0.9716 (OUTLIER) cc_final: 0.9477 (mmm-85) REVERT: H 1704 MET cc_start: 0.9476 (tpp) cc_final: 0.8984 (tpp) REVERT: H 1707 ASN cc_start: 0.9795 (OUTLIER) cc_final: 0.9408 (m110) REVERT: H 1769 GLN cc_start: 0.9518 (OUTLIER) cc_final: 0.9317 (tm130) REVERT: H 1910 ARG cc_start: 0.9215 (OUTLIER) cc_final: 0.9007 (ptm160) REVERT: H 1916 GLN cc_start: 0.9647 (OUTLIER) cc_final: 0.9335 (pp30) REVERT: H 1920 MET cc_start: 0.9712 (mpp) cc_final: 0.9379 (mpp) REVERT: H 2061 ARG cc_start: 0.9391 (OUTLIER) cc_final: 0.8998 (mmp80) REVERT: H 2081 ILE cc_start: 0.8881 (OUTLIER) cc_final: 0.8604 (tp) REVERT: H 2092 LEU cc_start: 0.9315 (OUTLIER) cc_final: 0.8835 (tt) REVERT: H 2100 GLN cc_start: 0.9585 (OUTLIER) cc_final: 0.9206 (pt0) REVERT: H 2279 PHE cc_start: 0.9667 (OUTLIER) cc_final: 0.9403 (m-80) REVERT: H 2298 GLN cc_start: 0.8726 (OUTLIER) cc_final: 0.8022 (tp-100) REVERT: H 2301 LEU cc_start: 0.9525 (OUTLIER) cc_final: 0.9309 (pp) REVERT: H 2361 LYS cc_start: 0.9405 (OUTLIER) cc_final: 0.9021 (tptp) REVERT: H 2388 LEU cc_start: 0.9380 (OUTLIER) cc_final: 0.9165 (mm) REVERT: H 2481 PHE cc_start: 0.8688 (OUTLIER) cc_final: 0.8277 (t80) REVERT: H 2591 LYS cc_start: 0.9486 (OUTLIER) cc_final: 0.9227 (ttpt) REVERT: H 2606 TYR cc_start: 0.8957 (OUTLIER) cc_final: 0.8730 (t80) REVERT: H 2695 LYS cc_start: 0.9417 (OUTLIER) cc_final: 0.9166 (ptpp) REVERT: H 2712 HIS cc_start: 0.6582 (OUTLIER) cc_final: 0.4498 (t70) REVERT: H 2786 PHE cc_start: 0.8762 (OUTLIER) cc_final: 0.8171 (p90) outliers start: 779 outliers final: 594 residues processed: 836 average time/residue: 0.4482 time to fit residues: 606.5789 Evaluate side-chains 710 residues out of total 3226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 632 poor density : 78 time to evaluate : 3.369 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 971 ARG Chi-restraints excluded: chain F residue 988 LEU Chi-restraints excluded: chain F residue 997 MET Chi-restraints excluded: chain F residue 1010 LYS Chi-restraints excluded: chain F residue 1053 PHE Chi-restraints excluded: chain F residue 1072 GLN Chi-restraints excluded: chain F residue 1086 ASN Chi-restraints excluded: chain F residue 1092 GLU Chi-restraints excluded: chain F residue 1131 LEU Chi-restraints excluded: chain F residue 1133 ARG Chi-restraints excluded: chain F residue 1139 SER Chi-restraints excluded: chain F residue 1147 PHE Chi-restraints excluded: chain F residue 1169 ASP Chi-restraints excluded: chain F residue 1172 TYR Chi-restraints excluded: chain F residue 1174 LEU Chi-restraints excluded: chain F residue 1175 CYS Chi-restraints excluded: chain F residue 1180 PHE Chi-restraints excluded: chain F residue 1181 ILE Chi-restraints excluded: chain F residue 1192 ILE Chi-restraints excluded: chain F residue 1195 GLN Chi-restraints excluded: chain F residue 1197 SER Chi-restraints excluded: chain F residue 1208 TYR Chi-restraints excluded: chain F residue 1215 TRP Chi-restraints excluded: chain F residue 1216 ILE Chi-restraints excluded: chain F residue 1244 TYR Chi-restraints excluded: chain F residue 1259 LEU Chi-restraints excluded: chain F residue 1260 HIS Chi-restraints excluded: chain F residue 1261 ILE Chi-restraints excluded: chain F residue 1284 PHE Chi-restraints excluded: chain F residue 1287 LEU Chi-restraints excluded: chain F residue 1288 PHE Chi-restraints excluded: chain F residue 1291 VAL Chi-restraints excluded: chain F residue 1306 ARG Chi-restraints excluded: chain F residue 1314 LEU Chi-restraints excluded: chain F residue 1318 TYR Chi-restraints excluded: chain F residue 1328 LEU Chi-restraints excluded: chain F residue 1332 ILE Chi-restraints excluded: chain F residue 1337 LYS Chi-restraints excluded: chain F residue 1340 ILE Chi-restraints excluded: chain F residue 1351 ILE Chi-restraints excluded: chain F residue 1355 LEU Chi-restraints excluded: chain F residue 1356 LEU Chi-restraints excluded: chain F residue 1357 ASN Chi-restraints excluded: chain F residue 1369 SER Chi-restraints excluded: chain F residue 1370 LEU Chi-restraints excluded: chain F residue 1372 ASN Chi-restraints excluded: chain F residue 1375 CYS Chi-restraints excluded: chain F residue 1381 LEU Chi-restraints excluded: chain F residue 1384 ASN Chi-restraints excluded: chain F residue 1388 SER Chi-restraints excluded: chain F residue 1391 PHE Chi-restraints excluded: chain F residue 1395 ILE Chi-restraints excluded: chain F residue 1397 LEU Chi-restraints excluded: chain F residue 1398 LEU Chi-restraints excluded: chain F residue 1406 ILE Chi-restraints excluded: chain F residue 1408 THR Chi-restraints excluded: chain F residue 1413 LEU Chi-restraints excluded: chain F residue 1417 PHE Chi-restraints excluded: chain F residue 1421 VAL Chi-restraints excluded: chain F residue 1424 ASP Chi-restraints excluded: chain F residue 1431 LEU Chi-restraints excluded: chain F residue 1444 LEU Chi-restraints excluded: chain F residue 1446 SER Chi-restraints excluded: chain F residue 1450 SER Chi-restraints excluded: chain F residue 1460 ILE Chi-restraints excluded: chain F residue 1471 ASN Chi-restraints excluded: chain F residue 1472 ILE Chi-restraints excluded: chain F residue 1474 LYS Chi-restraints excluded: chain F residue 1493 LEU Chi-restraints excluded: chain F residue 1496 ARG Chi-restraints excluded: chain F residue 1498 LEU Chi-restraints excluded: chain F residue 1502 VAL Chi-restraints excluded: chain F residue 1503 GLN Chi-restraints excluded: chain F residue 1518 ASN Chi-restraints excluded: chain F residue 1520 GLU Chi-restraints excluded: chain F residue 1521 MET Chi-restraints excluded: chain F residue 1527 GLU Chi-restraints excluded: chain F residue 1528 GLN Chi-restraints excluded: chain F residue 1533 TYR Chi-restraints excluded: chain F residue 1537 SER Chi-restraints excluded: chain F residue 1551 VAL Chi-restraints excluded: chain F residue 1563 VAL Chi-restraints excluded: chain F residue 1576 PHE Chi-restraints excluded: chain F residue 1614 ASP Chi-restraints excluded: chain F residue 1615 THR Chi-restraints excluded: chain F residue 1623 TYR Chi-restraints excluded: chain F residue 1624 ASN Chi-restraints excluded: chain F residue 1630 PHE Chi-restraints excluded: chain F residue 1633 SER Chi-restraints excluded: chain F residue 1635 ILE Chi-restraints excluded: chain F residue 1648 LEU Chi-restraints excluded: chain F residue 1659 CYS Chi-restraints excluded: chain F residue 1660 GLU Chi-restraints excluded: chain F residue 1663 LEU Chi-restraints excluded: chain F residue 1666 LEU Chi-restraints excluded: chain F residue 1673 TYR Chi-restraints excluded: chain F residue 1685 ILE Chi-restraints excluded: chain F residue 1691 MET Chi-restraints excluded: chain F residue 1694 HIS Chi-restraints excluded: chain F residue 1695 VAL Chi-restraints excluded: chain F residue 1707 ASN Chi-restraints excluded: chain F residue 1711 MET Chi-restraints excluded: chain F residue 1718 CYS Chi-restraints excluded: chain F residue 1724 LEU Chi-restraints excluded: chain F residue 1726 ILE Chi-restraints excluded: chain F residue 1729 SER Chi-restraints excluded: chain F residue 1730 LEU Chi-restraints excluded: chain F residue 1732 LEU Chi-restraints excluded: chain F residue 1735 ILE Chi-restraints excluded: chain F residue 1740 LEU Chi-restraints excluded: chain F residue 1741 LYS Chi-restraints excluded: chain F residue 1746 LYS Chi-restraints excluded: chain F residue 1755 MET Chi-restraints excluded: chain F residue 1756 ASN Chi-restraints excluded: chain F residue 1767 THR Chi-restraints excluded: chain F residue 1770 LYS Chi-restraints excluded: chain F residue 1771 ILE Chi-restraints excluded: chain F residue 1776 ASN Chi-restraints excluded: chain F residue 1780 PHE Chi-restraints excluded: chain F residue 1795 ASN Chi-restraints excluded: chain F residue 1796 SER Chi-restraints excluded: chain F residue 1798 ASN Chi-restraints excluded: chain F residue 1800 ILE Chi-restraints excluded: chain F residue 1804 THR Chi-restraints excluded: chain F residue 1815 PHE Chi-restraints excluded: chain F residue 1831 ILE Chi-restraints excluded: chain F residue 1837 SER Chi-restraints excluded: chain F residue 1843 THR Chi-restraints excluded: chain F residue 1847 GLU Chi-restraints excluded: chain F residue 1856 VAL Chi-restraints excluded: chain F residue 1865 ASP Chi-restraints excluded: chain F residue 1870 THR Chi-restraints excluded: chain F residue 1876 SER Chi-restraints excluded: chain F residue 1887 ASN Chi-restraints excluded: chain F residue 1888 LEU Chi-restraints excluded: chain F residue 1910 ARG Chi-restraints excluded: chain F residue 1915 SER Chi-restraints excluded: chain F residue 1916 GLN Chi-restraints excluded: chain F residue 1922 THR Chi-restraints excluded: chain F residue 1926 ILE Chi-restraints excluded: chain F residue 1928 GLU Chi-restraints excluded: chain F residue 1940 THR Chi-restraints excluded: chain F residue 1942 PHE Chi-restraints excluded: chain F residue 1944 GLN Chi-restraints excluded: chain F residue 1945 THR Chi-restraints excluded: chain F residue 1946 LEU Chi-restraints excluded: chain F residue 1950 MET Chi-restraints excluded: chain F residue 1954 LYS Chi-restraints excluded: chain F residue 1959 THR Chi-restraints excluded: chain F residue 1964 ASP Chi-restraints excluded: chain F residue 1966 LYS Chi-restraints excluded: chain F residue 1968 THR Chi-restraints excluded: chain F residue 1972 ARG Chi-restraints excluded: chain F residue 1974 THR Chi-restraints excluded: chain F residue 1976 MET Chi-restraints excluded: chain F residue 1978 VAL Chi-restraints excluded: chain F residue 1981 ARG Chi-restraints excluded: chain F residue 1983 SER Chi-restraints excluded: chain F residue 1984 LEU Chi-restraints excluded: chain F residue 1989 LYS Chi-restraints excluded: chain F residue 1990 CYS Chi-restraints excluded: chain F residue 1991 SER Chi-restraints excluded: chain F residue 1994 LEU Chi-restraints excluded: chain F residue 1998 SER Chi-restraints excluded: chain F residue 1999 ILE Chi-restraints excluded: chain F residue 2001 GLN Chi-restraints excluded: chain F residue 2006 VAL Chi-restraints excluded: chain F residue 2017 ASP Chi-restraints excluded: chain F residue 2023 THR Chi-restraints excluded: chain F residue 2026 SER Chi-restraints excluded: chain F residue 2030 LYS Chi-restraints excluded: chain F residue 2031 ASN Chi-restraints excluded: chain F residue 2032 ILE Chi-restraints excluded: chain F residue 2041 VAL Chi-restraints excluded: chain F residue 2043 SER Chi-restraints excluded: chain F residue 2045 ILE Chi-restraints excluded: chain F residue 2047 LYS Chi-restraints excluded: chain F residue 2048 LEU Chi-restraints excluded: chain F residue 2050 SER Chi-restraints excluded: chain F residue 2052 THR Chi-restraints excluded: chain F residue 2060 SER Chi-restraints excluded: chain F residue 2061 ARG Chi-restraints excluded: chain F residue 2064 LYS Chi-restraints excluded: chain F residue 2072 ASP Chi-restraints excluded: chain F residue 2073 LEU Chi-restraints excluded: chain F residue 2081 ILE Chi-restraints excluded: chain F residue 2100 GLN Chi-restraints excluded: chain F residue 2102 LYS Chi-restraints excluded: chain F residue 2106 VAL Chi-restraints excluded: chain F residue 2108 TRP Chi-restraints excluded: chain F residue 2109 SER Chi-restraints excluded: chain F residue 2110 SER Chi-restraints excluded: chain F residue 2112 SER Chi-restraints excluded: chain F residue 2114 LEU Chi-restraints excluded: chain F residue 2124 ILE Chi-restraints excluded: chain F residue 2129 ASP Chi-restraints excluded: chain F residue 2132 VAL Chi-restraints excluded: chain F residue 2135 HIS Chi-restraints excluded: chain F residue 2136 GLU Chi-restraints excluded: chain F residue 2155 LYS Chi-restraints excluded: chain F residue 2156 LEU Chi-restraints excluded: chain F residue 2202 ARG Chi-restraints excluded: chain F residue 2204 LEU Chi-restraints excluded: chain F residue 2205 LEU Chi-restraints excluded: chain F residue 2208 ASN Chi-restraints excluded: chain F residue 2213 VAL Chi-restraints excluded: chain F residue 2215 LYS Chi-restraints excluded: chain F residue 2240 ASN Chi-restraints excluded: chain F residue 2247 ILE Chi-restraints excluded: chain F residue 2253 LEU Chi-restraints excluded: chain F residue 2263 ILE Chi-restraints excluded: chain F residue 2265 GLN Chi-restraints excluded: chain F residue 2268 TYR Chi-restraints excluded: chain F residue 2269 LYS Chi-restraints excluded: chain F residue 2279 PHE Chi-restraints excluded: chain F residue 2284 ASN Chi-restraints excluded: chain F residue 2285 GLN Chi-restraints excluded: chain F residue 2298 GLN Chi-restraints excluded: chain F residue 2302 GLN Chi-restraints excluded: chain F residue 2317 LEU Chi-restraints excluded: chain F residue 2339 LYS Chi-restraints excluded: chain F residue 2341 GLN Chi-restraints excluded: chain F residue 2343 VAL Chi-restraints excluded: chain F residue 2344 LYS Chi-restraints excluded: chain F residue 2345 LYS Chi-restraints excluded: chain F residue 2346 ILE Chi-restraints excluded: chain F residue 2361 LYS Chi-restraints excluded: chain F residue 2363 LEU Chi-restraints excluded: chain F residue 2367 GLN Chi-restraints excluded: chain F residue 2373 SER Chi-restraints excluded: chain F residue 2374 VAL Chi-restraints excluded: chain F residue 2390 LEU Chi-restraints excluded: chain F residue 2392 ASN Chi-restraints excluded: chain F residue 2395 ILE Chi-restraints excluded: chain F residue 2397 GLN Chi-restraints excluded: chain F residue 2400 LEU Chi-restraints excluded: chain F residue 2401 LYS Chi-restraints excluded: chain F residue 2402 GLN Chi-restraints excluded: chain F residue 2404 ASN Chi-restraints excluded: chain F residue 2406 GLU Chi-restraints excluded: chain F residue 2422 ASP Chi-restraints excluded: chain F residue 2427 ARG Chi-restraints excluded: chain F residue 2449 ILE Chi-restraints excluded: chain F residue 2451 THR Chi-restraints excluded: chain F residue 2452 PHE Chi-restraints excluded: chain F residue 2454 ILE Chi-restraints excluded: chain F residue 2455 SER Chi-restraints excluded: chain F residue 2463 LEU Chi-restraints excluded: chain F residue 2468 ASN Chi-restraints excluded: chain F residue 2470 ASP Chi-restraints excluded: chain F residue 2471 LEU Chi-restraints excluded: chain F residue 2474 ASP Chi-restraints excluded: chain F residue 2481 PHE Chi-restraints excluded: chain F residue 2487 VAL Chi-restraints excluded: chain F residue 2494 LEU Chi-restraints excluded: chain F residue 2501 ILE Chi-restraints excluded: chain F residue 2503 THR Chi-restraints excluded: chain F residue 2512 LYS Chi-restraints excluded: chain F residue 2517 GLU Chi-restraints excluded: chain F residue 2518 PHE Chi-restraints excluded: chain F residue 2519 VAL Chi-restraints excluded: chain F residue 2523 THR Chi-restraints excluded: chain F residue 2531 LYS Chi-restraints excluded: chain F residue 2532 LEU Chi-restraints excluded: chain F residue 2535 ASN Chi-restraints excluded: chain F residue 2536 ASP Chi-restraints excluded: chain F residue 2542 GLN Chi-restraints excluded: chain F residue 2554 SER Chi-restraints excluded: chain F residue 2555 ASN Chi-restraints excluded: chain F residue 2560 LYS Chi-restraints excluded: chain F residue 2563 LEU Chi-restraints excluded: chain F residue 2564 LYS Chi-restraints excluded: chain F residue 2565 ILE Chi-restraints excluded: chain F residue 2579 ASP Chi-restraints excluded: chain F residue 2602 SER Chi-restraints excluded: chain F residue 2606 TYR Chi-restraints excluded: chain F residue 2630 ILE Chi-restraints excluded: chain F residue 2631 ASP Chi-restraints excluded: chain F residue 2644 ILE Chi-restraints excluded: chain F residue 2650 PHE Chi-restraints excluded: chain F residue 2653 THR Chi-restraints excluded: chain F residue 2662 VAL Chi-restraints excluded: chain F residue 2663 THR Chi-restraints excluded: chain F residue 2665 VAL Chi-restraints excluded: chain F residue 2666 ASP Chi-restraints excluded: chain F residue 2674 GLU Chi-restraints excluded: chain F residue 2676 VAL Chi-restraints excluded: chain F residue 2680 LEU Chi-restraints excluded: chain F residue 2684 TYR Chi-restraints excluded: chain F residue 2688 MET Chi-restraints excluded: chain F residue 2695 LYS Chi-restraints excluded: chain F residue 2699 LEU Chi-restraints excluded: chain F residue 2701 SER Chi-restraints excluded: chain F residue 2709 LYS Chi-restraints excluded: chain F residue 2712 HIS Chi-restraints excluded: chain F residue 2713 LEU Chi-restraints excluded: chain F residue 2738 ASN Chi-restraints excluded: chain F residue 2739 GLN Chi-restraints excluded: chain F residue 2742 TYR Chi-restraints excluded: chain F residue 2743 ARG Chi-restraints excluded: chain F residue 2748 VAL Chi-restraints excluded: chain F residue 2750 GLU Chi-restraints excluded: chain F residue 2753 MET Chi-restraints excluded: chain F residue 2762 SER Chi-restraints excluded: chain F residue 2763 VAL Chi-restraints excluded: chain F residue 2766 LEU Chi-restraints excluded: chain F residue 2771 THR Chi-restraints excluded: chain F residue 2778 VAL Chi-restraints excluded: chain F residue 2779 ILE Chi-restraints excluded: chain F residue 2784 SER Chi-restraints excluded: chain F residue 2786 PHE Chi-restraints excluded: chain H residue 971 ARG Chi-restraints excluded: chain H residue 988 LEU Chi-restraints excluded: chain H residue 997 MET Chi-restraints excluded: chain H residue 1010 LYS Chi-restraints excluded: chain H residue 1053 PHE Chi-restraints excluded: chain H residue 1072 GLN Chi-restraints excluded: chain H residue 1131 LEU Chi-restraints excluded: chain H residue 1133 ARG Chi-restraints excluded: chain H residue 1139 SER Chi-restraints excluded: chain H residue 1147 PHE Chi-restraints excluded: chain H residue 1169 ASP Chi-restraints excluded: chain H residue 1172 TYR Chi-restraints excluded: chain H residue 1174 LEU Chi-restraints excluded: chain H residue 1175 CYS Chi-restraints excluded: chain H residue 1180 PHE Chi-restraints excluded: chain H residue 1181 ILE Chi-restraints excluded: chain H residue 1192 ILE Chi-restraints excluded: chain H residue 1195 GLN Chi-restraints excluded: chain H residue 1197 SER Chi-restraints excluded: chain H residue 1208 TYR Chi-restraints excluded: chain H residue 1215 TRP Chi-restraints excluded: chain H residue 1216 ILE Chi-restraints excluded: chain H residue 1244 TYR Chi-restraints excluded: chain H residue 1259 LEU Chi-restraints excluded: chain H residue 1260 HIS Chi-restraints excluded: chain H residue 1261 ILE Chi-restraints excluded: chain H residue 1284 PHE Chi-restraints excluded: chain H residue 1286 LEU Chi-restraints excluded: chain H residue 1288 PHE Chi-restraints excluded: chain H residue 1291 VAL Chi-restraints excluded: chain H residue 1300 THR Chi-restraints excluded: chain H residue 1306 ARG Chi-restraints excluded: chain H residue 1314 LEU Chi-restraints excluded: chain H residue 1318 TYR Chi-restraints excluded: chain H residue 1332 ILE Chi-restraints excluded: chain H residue 1336 SER Chi-restraints excluded: chain H residue 1337 LYS Chi-restraints excluded: chain H residue 1340 ILE Chi-restraints excluded: chain H residue 1351 ILE Chi-restraints excluded: chain H residue 1355 LEU Chi-restraints excluded: chain H residue 1356 LEU Chi-restraints excluded: chain H residue 1357 ASN Chi-restraints excluded: chain H residue 1369 SER Chi-restraints excluded: chain H residue 1370 LEU Chi-restraints excluded: chain H residue 1372 ASN Chi-restraints excluded: chain H residue 1375 CYS Chi-restraints excluded: chain H residue 1376 LYS Chi-restraints excluded: chain H residue 1381 LEU Chi-restraints excluded: chain H residue 1384 ASN Chi-restraints excluded: chain H residue 1388 SER Chi-restraints excluded: chain H residue 1391 PHE Chi-restraints excluded: chain H residue 1395 ILE Chi-restraints excluded: chain H residue 1397 LEU Chi-restraints excluded: chain H residue 1398 LEU Chi-restraints excluded: chain H residue 1403 LEU Chi-restraints excluded: chain H residue 1406 ILE Chi-restraints excluded: chain H residue 1408 THR Chi-restraints excluded: chain H residue 1413 LEU Chi-restraints excluded: chain H residue 1417 PHE Chi-restraints excluded: chain H residue 1421 VAL Chi-restraints excluded: chain H residue 1424 ASP Chi-restraints excluded: chain H residue 1431 LEU Chi-restraints excluded: chain H residue 1440 ASP Chi-restraints excluded: chain H residue 1444 LEU Chi-restraints excluded: chain H residue 1446 SER Chi-restraints excluded: chain H residue 1450 SER Chi-restraints excluded: chain H residue 1460 ILE Chi-restraints excluded: chain H residue 1471 ASN Chi-restraints excluded: chain H residue 1472 ILE Chi-restraints excluded: chain H residue 1474 LYS Chi-restraints excluded: chain H residue 1493 LEU Chi-restraints excluded: chain H residue 1496 ARG Chi-restraints excluded: chain H residue 1498 LEU Chi-restraints excluded: chain H residue 1502 VAL Chi-restraints excluded: chain H residue 1503 GLN Chi-restraints excluded: chain H residue 1518 ASN Chi-restraints excluded: chain H residue 1520 GLU Chi-restraints excluded: chain H residue 1521 MET Chi-restraints excluded: chain H residue 1527 GLU Chi-restraints excluded: chain H residue 1533 TYR Chi-restraints excluded: chain H residue 1535 ARG Chi-restraints excluded: chain H residue 1537 SER Chi-restraints excluded: chain H residue 1551 VAL Chi-restraints excluded: chain H residue 1563 VAL Chi-restraints excluded: chain H residue 1576 PHE Chi-restraints excluded: chain H residue 1614 ASP Chi-restraints excluded: chain H residue 1615 THR Chi-restraints excluded: chain H residue 1623 TYR Chi-restraints excluded: chain H residue 1624 ASN Chi-restraints excluded: chain H residue 1630 PHE Chi-restraints excluded: chain H residue 1633 SER Chi-restraints excluded: chain H residue 1635 ILE Chi-restraints excluded: chain H residue 1648 LEU Chi-restraints excluded: chain H residue 1659 CYS Chi-restraints excluded: chain H residue 1660 GLU Chi-restraints excluded: chain H residue 1663 LEU Chi-restraints excluded: chain H residue 1666 LEU Chi-restraints excluded: chain H residue 1673 TYR Chi-restraints excluded: chain H residue 1685 ILE Chi-restraints excluded: chain H residue 1691 MET Chi-restraints excluded: chain H residue 1694 HIS Chi-restraints excluded: chain H residue 1695 VAL Chi-restraints excluded: chain H residue 1707 ASN Chi-restraints excluded: chain H residue 1711 MET Chi-restraints excluded: chain H residue 1718 CYS Chi-restraints excluded: chain H residue 1724 LEU Chi-restraints excluded: chain H residue 1726 ILE Chi-restraints excluded: chain H residue 1729 SER Chi-restraints excluded: chain H residue 1730 LEU Chi-restraints excluded: chain H residue 1732 LEU Chi-restraints excluded: chain H residue 1735 ILE Chi-restraints excluded: chain H residue 1740 LEU Chi-restraints excluded: chain H residue 1741 LYS Chi-restraints excluded: chain H residue 1746 LYS Chi-restraints excluded: chain H residue 1755 MET Chi-restraints excluded: chain H residue 1756 ASN Chi-restraints excluded: chain H residue 1767 THR Chi-restraints excluded: chain H residue 1769 GLN Chi-restraints excluded: chain H residue 1770 LYS Chi-restraints excluded: chain H residue 1771 ILE Chi-restraints excluded: chain H residue 1776 ASN Chi-restraints excluded: chain H residue 1780 PHE Chi-restraints excluded: chain H residue 1795 ASN Chi-restraints excluded: chain H residue 1796 SER Chi-restraints excluded: chain H residue 1798 ASN Chi-restraints excluded: chain H residue 1800 ILE Chi-restraints excluded: chain H residue 1804 THR Chi-restraints excluded: chain H residue 1815 PHE Chi-restraints excluded: chain H residue 1831 ILE Chi-restraints excluded: chain H residue 1837 SER Chi-restraints excluded: chain H residue 1843 THR Chi-restraints excluded: chain H residue 1847 GLU Chi-restraints excluded: chain H residue 1856 VAL Chi-restraints excluded: chain H residue 1865 ASP Chi-restraints excluded: chain H residue 1870 THR Chi-restraints excluded: chain H residue 1876 SER Chi-restraints excluded: chain H residue 1887 ASN Chi-restraints excluded: chain H residue 1888 LEU Chi-restraints excluded: chain H residue 1889 PRO Chi-restraints excluded: chain H residue 1910 ARG Chi-restraints excluded: chain H residue 1915 SER Chi-restraints excluded: chain H residue 1916 GLN Chi-restraints excluded: chain H residue 1922 THR Chi-restraints excluded: chain H residue 1926 ILE Chi-restraints excluded: chain H residue 1928 GLU Chi-restraints excluded: chain H residue 1940 THR Chi-restraints excluded: chain H residue 1942 PHE Chi-restraints excluded: chain H residue 1944 GLN Chi-restraints excluded: chain H residue 1945 THR Chi-restraints excluded: chain H residue 1946 LEU Chi-restraints excluded: chain H residue 1950 MET Chi-restraints excluded: chain H residue 1954 LYS Chi-restraints excluded: chain H residue 1959 THR Chi-restraints excluded: chain H residue 1964 ASP Chi-restraints excluded: chain H residue 1966 LYS Chi-restraints excluded: chain H residue 1968 THR Chi-restraints excluded: chain H residue 1972 ARG Chi-restraints excluded: chain H residue 1974 THR Chi-restraints excluded: chain H residue 1976 MET Chi-restraints excluded: chain H residue 1978 VAL Chi-restraints excluded: chain H residue 1981 ARG Chi-restraints excluded: chain H residue 1983 SER Chi-restraints excluded: chain H residue 1984 LEU Chi-restraints excluded: chain H residue 1989 LYS Chi-restraints excluded: chain H residue 1990 CYS Chi-restraints excluded: chain H residue 1991 SER Chi-restraints excluded: chain H residue 1994 LEU Chi-restraints excluded: chain H residue 1998 SER Chi-restraints excluded: chain H residue 1999 ILE Chi-restraints excluded: chain H residue 2001 GLN Chi-restraints excluded: chain H residue 2006 VAL Chi-restraints excluded: chain H residue 2017 ASP Chi-restraints excluded: chain H residue 2023 THR Chi-restraints excluded: chain H residue 2026 SER Chi-restraints excluded: chain H residue 2030 LYS Chi-restraints excluded: chain H residue 2031 ASN Chi-restraints excluded: chain H residue 2032 ILE Chi-restraints excluded: chain H residue 2041 VAL Chi-restraints excluded: chain H residue 2043 SER Chi-restraints excluded: chain H residue 2045 ILE Chi-restraints excluded: chain H residue 2047 LYS Chi-restraints excluded: chain H residue 2048 LEU Chi-restraints excluded: chain H residue 2050 SER Chi-restraints excluded: chain H residue 2052 THR Chi-restraints excluded: chain H residue 2060 SER Chi-restraints excluded: chain H residue 2061 ARG Chi-restraints excluded: chain H residue 2064 LYS Chi-restraints excluded: chain H residue 2068 MET Chi-restraints excluded: chain H residue 2072 ASP Chi-restraints excluded: chain H residue 2073 LEU Chi-restraints excluded: chain H residue 2081 ILE Chi-restraints excluded: chain H residue 2092 LEU Chi-restraints excluded: chain H residue 2100 GLN Chi-restraints excluded: chain H residue 2102 LYS Chi-restraints excluded: chain H residue 2106 VAL Chi-restraints excluded: chain H residue 2108 TRP Chi-restraints excluded: chain H residue 2109 SER Chi-restraints excluded: chain H residue 2110 SER Chi-restraints excluded: chain H residue 2112 SER Chi-restraints excluded: chain H residue 2114 LEU Chi-restraints excluded: chain H residue 2124 ILE Chi-restraints excluded: chain H residue 2129 ASP Chi-restraints excluded: chain H residue 2132 VAL Chi-restraints excluded: chain H residue 2135 HIS Chi-restraints excluded: chain H residue 2136 GLU Chi-restraints excluded: chain H residue 2149 LEU Chi-restraints excluded: chain H residue 2155 LYS Chi-restraints excluded: chain H residue 2156 LEU Chi-restraints excluded: chain H residue 2202 ARG Chi-restraints excluded: chain H residue 2204 LEU Chi-restraints excluded: chain H residue 2205 LEU Chi-restraints excluded: chain H residue 2208 ASN Chi-restraints excluded: chain H residue 2213 VAL Chi-restraints excluded: chain H residue 2215 LYS Chi-restraints excluded: chain H residue 2240 ASN Chi-restraints excluded: chain H residue 2247 ILE Chi-restraints excluded: chain H residue 2253 LEU Chi-restraints excluded: chain H residue 2263 ILE Chi-restraints excluded: chain H residue 2265 GLN Chi-restraints excluded: chain H residue 2268 TYR Chi-restraints excluded: chain H residue 2269 LYS Chi-restraints excluded: chain H residue 2279 PHE Chi-restraints excluded: chain H residue 2284 ASN Chi-restraints excluded: chain H residue 2285 GLN Chi-restraints excluded: chain H residue 2298 GLN Chi-restraints excluded: chain H residue 2301 LEU Chi-restraints excluded: chain H residue 2302 GLN Chi-restraints excluded: chain H residue 2317 LEU Chi-restraints excluded: chain H residue 2339 LYS Chi-restraints excluded: chain H residue 2341 GLN Chi-restraints excluded: chain H residue 2343 VAL Chi-restraints excluded: chain H residue 2344 LYS Chi-restraints excluded: chain H residue 2345 LYS Chi-restraints excluded: chain H residue 2346 ILE Chi-restraints excluded: chain H residue 2360 LYS Chi-restraints excluded: chain H residue 2361 LYS Chi-restraints excluded: chain H residue 2363 LEU Chi-restraints excluded: chain H residue 2367 GLN Chi-restraints excluded: chain H residue 2373 SER Chi-restraints excluded: chain H residue 2388 LEU Chi-restraints excluded: chain H residue 2389 ARG Chi-restraints excluded: chain H residue 2390 LEU Chi-restraints excluded: chain H residue 2395 ILE Chi-restraints excluded: chain H residue 2397 GLN Chi-restraints excluded: chain H residue 2400 LEU Chi-restraints excluded: chain H residue 2401 LYS Chi-restraints excluded: chain H residue 2402 GLN Chi-restraints excluded: chain H residue 2404 ASN Chi-restraints excluded: chain H residue 2406 GLU Chi-restraints excluded: chain H residue 2411 PRO Chi-restraints excluded: chain H residue 2422 ASP Chi-restraints excluded: chain H residue 2427 ARG Chi-restraints excluded: chain H residue 2449 ILE Chi-restraints excluded: chain H residue 2451 THR Chi-restraints excluded: chain H residue 2452 PHE Chi-restraints excluded: chain H residue 2454 ILE Chi-restraints excluded: chain H residue 2455 SER Chi-restraints excluded: chain H residue 2468 ASN Chi-restraints excluded: chain H residue 2470 ASP Chi-restraints excluded: chain H residue 2471 LEU Chi-restraints excluded: chain H residue 2474 ASP Chi-restraints excluded: chain H residue 2481 PHE Chi-restraints excluded: chain H residue 2487 VAL Chi-restraints excluded: chain H residue 2494 LEU Chi-restraints excluded: chain H residue 2512 LYS Chi-restraints excluded: chain H residue 2518 PHE Chi-restraints excluded: chain H residue 2519 VAL Chi-restraints excluded: chain H residue 2523 THR Chi-restraints excluded: chain H residue 2529 LEU Chi-restraints excluded: chain H residue 2531 LYS Chi-restraints excluded: chain H residue 2532 LEU Chi-restraints excluded: chain H residue 2533 HIS Chi-restraints excluded: chain H residue 2535 ASN Chi-restraints excluded: chain H residue 2536 ASP Chi-restraints excluded: chain H residue 2542 GLN Chi-restraints excluded: chain H residue 2554 SER Chi-restraints excluded: chain H residue 2555 ASN Chi-restraints excluded: chain H residue 2558 ARG Chi-restraints excluded: chain H residue 2560 LYS Chi-restraints excluded: chain H residue 2563 LEU Chi-restraints excluded: chain H residue 2564 LYS Chi-restraints excluded: chain H residue 2565 ILE Chi-restraints excluded: chain H residue 2579 ASP Chi-restraints excluded: chain H residue 2591 LYS Chi-restraints excluded: chain H residue 2602 SER Chi-restraints excluded: chain H residue 2606 TYR Chi-restraints excluded: chain H residue 2628 ILE Chi-restraints excluded: chain H residue 2630 ILE Chi-restraints excluded: chain H residue 2631 ASP Chi-restraints excluded: chain H residue 2644 ILE Chi-restraints excluded: chain H residue 2650 PHE Chi-restraints excluded: chain H residue 2653 THR Chi-restraints excluded: chain H residue 2662 VAL Chi-restraints excluded: chain H residue 2663 THR Chi-restraints excluded: chain H residue 2665 VAL Chi-restraints excluded: chain H residue 2666 ASP Chi-restraints excluded: chain H residue 2674 GLU Chi-restraints excluded: chain H residue 2676 VAL Chi-restraints excluded: chain H residue 2680 LEU Chi-restraints excluded: chain H residue 2684 TYR Chi-restraints excluded: chain H residue 2688 MET Chi-restraints excluded: chain H residue 2695 LYS Chi-restraints excluded: chain H residue 2699 LEU Chi-restraints excluded: chain H residue 2701 SER Chi-restraints excluded: chain H residue 2712 HIS Chi-restraints excluded: chain H residue 2713 LEU Chi-restraints excluded: chain H residue 2738 ASN Chi-restraints excluded: chain H residue 2739 GLN Chi-restraints excluded: chain H residue 2742 TYR Chi-restraints excluded: chain H residue 2743 ARG Chi-restraints excluded: chain H residue 2748 VAL Chi-restraints excluded: chain H residue 2750 GLU Chi-restraints excluded: chain H residue 2753 MET Chi-restraints excluded: chain H residue 2762 SER Chi-restraints excluded: chain H residue 2763 VAL Chi-restraints excluded: chain H residue 2766 LEU Chi-restraints excluded: chain H residue 2771 THR Chi-restraints excluded: chain H residue 2778 VAL Chi-restraints excluded: chain H residue 2779 ILE Chi-restraints excluded: chain H residue 2784 SER Chi-restraints excluded: chain H residue 2786 PHE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 8.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F1145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1534 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1860 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2076 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F2080 ASN ** F2100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2397 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2453 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F2473 GLN ** F2483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2485 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2526 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2575 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2616 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2764 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1534 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1860 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2012 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2016 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2076 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2397 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2453 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H2473 GLN ** H2483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2485 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2575 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2616 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8710 moved from start: 1.0688 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.042 0.514 34164 Z= 2.718 Angle : 2.881 38.942 46840 Z= 1.485 Chirality : 0.107 0.860 5844 Planarity : 0.019 0.161 6088 Dihedral : 13.742 80.569 5398 Min Nonbonded Distance : 1.611 Molprobity Statistics. All-atom Clashscore : 186.93 Ramachandran Plot: Outliers : 2.48 % Allowed : 51.91 % Favored : 45.61 % Rotamer: Outliers : 35.04 % Allowed : 22.52 % Favored : 42.43 % Cbeta Deviations : 0.94 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 8.18 % Twisted General : 4.72 % 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: -7.95 (0.08), residues: 3506 helix: -4.86 (0.05), residues: 2054 sheet: -4.11 (0.62), residues: 52 loop : -5.90 (0.11), residues: 1400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.078 0.010 TRP H1805 HIS 0.031 0.008 HIS F1476 PHE 0.111 0.010 PHE F1780 TYR 0.080 0.009 TYR F1257 ARG 0.046 0.003 ARG F2389 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 870 residues out of total 3226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 792 poor density : 78 time to evaluate : 2.777 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: F 1306 ARG cc_start: 0.9594 (OUTLIER) cc_final: 0.9229 (tmm-80) REVERT: F 1704 MET cc_start: 0.9461 (tpp) cc_final: 0.8965 (tpp) REVERT: F 1707 ASN cc_start: 0.9792 (OUTLIER) cc_final: 0.9394 (m110) REVERT: F 1916 GLN cc_start: 0.9648 (OUTLIER) cc_final: 0.9422 (pp30) REVERT: F 2061 ARG cc_start: 0.9391 (OUTLIER) cc_final: 0.8995 (mmp80) REVERT: F 2100 GLN cc_start: 0.9579 (OUTLIER) cc_final: 0.9204 (pt0) REVERT: F 2107 LYS cc_start: 0.9758 (OUTLIER) cc_final: 0.9528 (ttpp) REVERT: F 2297 PHE cc_start: 0.9321 (OUTLIER) cc_final: 0.9094 (t80) REVERT: F 2298 GLN cc_start: 0.8743 (OUTLIER) cc_final: 0.7891 (tp-100) REVERT: F 2301 LEU cc_start: 0.9522 (OUTLIER) cc_final: 0.9265 (pp) REVERT: F 2302 GLN cc_start: 0.9420 (OUTLIER) cc_final: 0.9076 (mp10) REVERT: F 2361 LYS cc_start: 0.9463 (OUTLIER) cc_final: 0.9094 (tptp) REVERT: F 2481 PHE cc_start: 0.8676 (OUTLIER) cc_final: 0.8182 (t80) REVERT: F 2591 LYS cc_start: 0.9493 (OUTLIER) cc_final: 0.9257 (ttpt) REVERT: F 2606 TYR cc_start: 0.8951 (OUTLIER) cc_final: 0.8726 (t80) REVERT: F 2615 LEU cc_start: 0.9513 (OUTLIER) cc_final: 0.9289 (mt) REVERT: F 2695 LYS cc_start: 0.9415 (OUTLIER) cc_final: 0.9152 (ptpp) REVERT: F 2712 HIS cc_start: 0.6717 (OUTLIER) cc_final: 0.4736 (t70) REVERT: F 2752 LEU cc_start: 0.9459 (OUTLIER) cc_final: 0.9173 (tp) REVERT: H 1306 ARG cc_start: 0.9593 (OUTLIER) cc_final: 0.9225 (tmm-80) REVERT: H 1535 ARG cc_start: 0.9721 (OUTLIER) cc_final: 0.9436 (mmm-85) REVERT: H 1704 MET cc_start: 0.9465 (tpp) cc_final: 0.8964 (tpp) REVERT: H 1707 ASN cc_start: 0.9795 (OUTLIER) cc_final: 0.9390 (m110) REVERT: H 1769 GLN cc_start: 0.9520 (OUTLIER) cc_final: 0.9318 (tm130) REVERT: H 1916 GLN cc_start: 0.9648 (OUTLIER) cc_final: 0.9418 (pp30) REVERT: H 2061 ARG cc_start: 0.9387 (OUTLIER) cc_final: 0.9006 (mmp80) REVERT: H 2100 GLN cc_start: 0.9560 (OUTLIER) cc_final: 0.9180 (pt0) REVERT: H 2107 LYS cc_start: 0.9766 (OUTLIER) cc_final: 0.9521 (ttpp) REVERT: H 2297 PHE cc_start: 0.9321 (OUTLIER) cc_final: 0.9085 (t80) REVERT: H 2298 GLN cc_start: 0.8740 (OUTLIER) cc_final: 0.8078 (tp-100) REVERT: H 2301 LEU cc_start: 0.9525 (OUTLIER) cc_final: 0.9306 (pp) REVERT: H 2361 LYS cc_start: 0.9440 (OUTLIER) cc_final: 0.9158 (tptp) REVERT: H 2481 PHE cc_start: 0.8671 (OUTLIER) cc_final: 0.8243 (t80) REVERT: H 2591 LYS cc_start: 0.9483 (OUTLIER) cc_final: 0.9222 (ttpt) REVERT: H 2606 TYR cc_start: 0.8939 (OUTLIER) cc_final: 0.8655 (t80) REVERT: H 2615 LEU cc_start: 0.9523 (OUTLIER) cc_final: 0.9288 (mt) REVERT: H 2695 LYS cc_start: 0.9398 (OUTLIER) cc_final: 0.9153 (ptpp) REVERT: H 2712 HIS cc_start: 0.6770 (OUTLIER) cc_final: 0.4823 (t70) REVERT: H 2786 PHE cc_start: 0.8779 (OUTLIER) cc_final: 0.8190 (p90) outliers start: 792 outliers final: 637 residues processed: 849 average time/residue: 0.4910 time to fit residues: 677.4054 Evaluate side-chains 752 residues out of total 3226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 674 poor density : 78 time to evaluate : 3.427 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 971 ARG Chi-restraints excluded: chain F residue 997 MET Chi-restraints excluded: chain F residue 1010 LYS Chi-restraints excluded: chain F residue 1053 PHE Chi-restraints excluded: chain F residue 1072 GLN Chi-restraints excluded: chain F residue 1083 ARG Chi-restraints excluded: chain F residue 1086 ASN Chi-restraints excluded: chain F residue 1131 LEU Chi-restraints excluded: chain F residue 1133 ARG Chi-restraints excluded: chain F residue 1136 VAL Chi-restraints excluded: chain F residue 1139 SER Chi-restraints excluded: chain F residue 1147 PHE Chi-restraints excluded: chain F residue 1169 ASP Chi-restraints excluded: chain F residue 1172 TYR Chi-restraints excluded: chain F residue 1174 LEU Chi-restraints excluded: chain F residue 1175 CYS Chi-restraints excluded: chain F residue 1180 PHE Chi-restraints excluded: chain F residue 1181 ILE Chi-restraints excluded: chain F residue 1192 ILE Chi-restraints excluded: chain F residue 1195 GLN Chi-restraints excluded: chain F residue 1197 SER Chi-restraints excluded: chain F residue 1208 TYR Chi-restraints excluded: chain F residue 1215 TRP Chi-restraints excluded: chain F residue 1216 ILE Chi-restraints excluded: chain F residue 1244 TYR Chi-restraints excluded: chain F residue 1259 LEU Chi-restraints excluded: chain F residue 1260 HIS Chi-restraints excluded: chain F residue 1261 ILE Chi-restraints excluded: chain F residue 1284 PHE Chi-restraints excluded: chain F residue 1287 LEU Chi-restraints excluded: chain F residue 1288 PHE Chi-restraints excluded: chain F residue 1291 VAL Chi-restraints excluded: chain F residue 1295 LEU Chi-restraints excluded: chain F residue 1300 THR Chi-restraints excluded: chain F residue 1306 ARG Chi-restraints excluded: chain F residue 1314 LEU Chi-restraints excluded: chain F residue 1318 TYR Chi-restraints excluded: chain F residue 1323 VAL Chi-restraints excluded: chain F residue 1332 ILE Chi-restraints excluded: chain F residue 1336 SER Chi-restraints excluded: chain F residue 1337 LYS Chi-restraints excluded: chain F residue 1340 ILE Chi-restraints excluded: chain F residue 1351 ILE Chi-restraints excluded: chain F residue 1353 SER Chi-restraints excluded: chain F residue 1355 LEU Chi-restraints excluded: chain F residue 1356 LEU Chi-restraints excluded: chain F residue 1357 ASN Chi-restraints excluded: chain F residue 1369 SER Chi-restraints excluded: chain F residue 1370 LEU Chi-restraints excluded: chain F residue 1372 ASN Chi-restraints excluded: chain F residue 1375 CYS Chi-restraints excluded: chain F residue 1381 LEU Chi-restraints excluded: chain F residue 1384 ASN Chi-restraints excluded: chain F residue 1388 SER Chi-restraints excluded: chain F residue 1391 PHE Chi-restraints excluded: chain F residue 1395 ILE Chi-restraints excluded: chain F residue 1397 LEU Chi-restraints excluded: chain F residue 1398 LEU Chi-restraints excluded: chain F residue 1403 LEU Chi-restraints excluded: chain F residue 1406 ILE Chi-restraints excluded: chain F residue 1408 THR Chi-restraints excluded: chain F residue 1413 LEU Chi-restraints excluded: chain F residue 1417 PHE Chi-restraints excluded: chain F residue 1421 VAL Chi-restraints excluded: chain F residue 1424 ASP Chi-restraints excluded: chain F residue 1431 LEU Chi-restraints excluded: chain F residue 1444 LEU Chi-restraints excluded: chain F residue 1446 SER Chi-restraints excluded: chain F residue 1450 SER Chi-restraints excluded: chain F residue 1460 ILE Chi-restraints excluded: chain F residue 1471 ASN Chi-restraints excluded: chain F residue 1472 ILE Chi-restraints excluded: chain F residue 1474 LYS Chi-restraints excluded: chain F residue 1493 LEU Chi-restraints excluded: chain F residue 1496 ARG Chi-restraints excluded: chain F residue 1498 LEU Chi-restraints excluded: chain F residue 1502 VAL Chi-restraints excluded: chain F residue 1503 GLN Chi-restraints excluded: chain F residue 1518 ASN Chi-restraints excluded: chain F residue 1520 GLU Chi-restraints excluded: chain F residue 1521 MET Chi-restraints excluded: chain F residue 1527 GLU Chi-restraints excluded: chain F residue 1528 GLN Chi-restraints excluded: chain F residue 1533 TYR Chi-restraints excluded: chain F residue 1537 SER Chi-restraints excluded: chain F residue 1539 PHE Chi-restraints excluded: chain F residue 1551 VAL Chi-restraints excluded: chain F residue 1563 VAL Chi-restraints excluded: chain F residue 1565 TYR Chi-restraints excluded: chain F residue 1614 ASP Chi-restraints excluded: chain F residue 1615 THR Chi-restraints excluded: chain F residue 1617 LEU Chi-restraints excluded: chain F residue 1623 TYR Chi-restraints excluded: chain F residue 1624 ASN Chi-restraints excluded: chain F residue 1630 PHE Chi-restraints excluded: chain F residue 1633 SER Chi-restraints excluded: chain F residue 1635 ILE Chi-restraints excluded: chain F residue 1648 LEU Chi-restraints excluded: chain F residue 1659 CYS Chi-restraints excluded: chain F residue 1660 GLU Chi-restraints excluded: chain F residue 1663 LEU Chi-restraints excluded: chain F residue 1666 LEU Chi-restraints excluded: chain F residue 1673 TYR Chi-restraints excluded: chain F residue 1685 ILE Chi-restraints excluded: chain F residue 1691 MET Chi-restraints excluded: chain F residue 1694 HIS Chi-restraints excluded: chain F residue 1695 VAL Chi-restraints excluded: chain F residue 1707 ASN Chi-restraints excluded: chain F residue 1708 VAL Chi-restraints excluded: chain F residue 1711 MET Chi-restraints excluded: chain F residue 1718 CYS Chi-restraints excluded: chain F residue 1724 LEU Chi-restraints excluded: chain F residue 1726 ILE Chi-restraints excluded: chain F residue 1729 SER Chi-restraints excluded: chain F residue 1730 LEU Chi-restraints excluded: chain F residue 1732 LEU Chi-restraints excluded: chain F residue 1735 ILE Chi-restraints excluded: chain F residue 1740 LEU Chi-restraints excluded: chain F residue 1741 LYS Chi-restraints excluded: chain F residue 1746 LYS Chi-restraints excluded: chain F residue 1755 MET Chi-restraints excluded: chain F residue 1756 ASN Chi-restraints excluded: chain F residue 1760 ILE Chi-restraints excluded: chain F residue 1767 THR Chi-restraints excluded: chain F residue 1769 GLN Chi-restraints excluded: chain F residue 1770 LYS Chi-restraints excluded: chain F residue 1771 ILE Chi-restraints excluded: chain F residue 1776 ASN Chi-restraints excluded: chain F residue 1780 PHE Chi-restraints excluded: chain F residue 1795 ASN Chi-restraints excluded: chain F residue 1796 SER Chi-restraints excluded: chain F residue 1798 ASN Chi-restraints excluded: chain F residue 1800 ILE Chi-restraints excluded: chain F residue 1804 THR Chi-restraints excluded: chain F residue 1812 ASN Chi-restraints excluded: chain F residue 1815 PHE Chi-restraints excluded: chain F residue 1837 SER Chi-restraints excluded: chain F residue 1843 THR Chi-restraints excluded: chain F residue 1847 GLU Chi-restraints excluded: chain F residue 1856 VAL Chi-restraints excluded: chain F residue 1865 ASP Chi-restraints excluded: chain F residue 1870 THR Chi-restraints excluded: chain F residue 1876 SER Chi-restraints excluded: chain F residue 1887 ASN Chi-restraints excluded: chain F residue 1888 LEU Chi-restraints excluded: chain F residue 1889 PRO Chi-restraints excluded: chain F residue 1910 ARG Chi-restraints excluded: chain F residue 1915 SER Chi-restraints excluded: chain F residue 1916 GLN Chi-restraints excluded: chain F residue 1922 THR Chi-restraints excluded: chain F residue 1926 ILE Chi-restraints excluded: chain F residue 1928 GLU Chi-restraints excluded: chain F residue 1940 THR Chi-restraints excluded: chain F residue 1942 PHE Chi-restraints excluded: chain F residue 1944 GLN Chi-restraints excluded: chain F residue 1945 THR Chi-restraints excluded: chain F residue 1946 LEU Chi-restraints excluded: chain F residue 1950 MET Chi-restraints excluded: chain F residue 1954 LYS Chi-restraints excluded: chain F residue 1959 THR Chi-restraints excluded: chain F residue 1964 ASP Chi-restraints excluded: chain F residue 1966 LYS Chi-restraints excluded: chain F residue 1968 THR Chi-restraints excluded: chain F residue 1972 ARG Chi-restraints excluded: chain F residue 1973 HIS Chi-restraints excluded: chain F residue 1974 THR Chi-restraints excluded: chain F residue 1976 MET Chi-restraints excluded: chain F residue 1978 VAL Chi-restraints excluded: chain F residue 1981 ARG Chi-restraints excluded: chain F residue 1983 SER Chi-restraints excluded: chain F residue 1984 LEU Chi-restraints excluded: chain F residue 1989 LYS Chi-restraints excluded: chain F residue 1990 CYS Chi-restraints excluded: chain F residue 1991 SER Chi-restraints excluded: chain F residue 1994 LEU Chi-restraints excluded: chain F residue 1998 SER Chi-restraints excluded: chain F residue 1999 ILE Chi-restraints excluded: chain F residue 2001 GLN Chi-restraints excluded: chain F residue 2006 VAL Chi-restraints excluded: chain F residue 2017 ASP Chi-restraints excluded: chain F residue 2023 THR Chi-restraints excluded: chain F residue 2026 SER Chi-restraints excluded: chain F residue 2030 LYS Chi-restraints excluded: chain F residue 2031 ASN Chi-restraints excluded: chain F residue 2032 ILE Chi-restraints excluded: chain F residue 2041 VAL Chi-restraints excluded: chain F residue 2042 VAL Chi-restraints excluded: chain F residue 2043 SER Chi-restraints excluded: chain F residue 2045 ILE Chi-restraints excluded: chain F residue 2047 LYS Chi-restraints excluded: chain F residue 2048 LEU Chi-restraints excluded: chain F residue 2050 SER Chi-restraints excluded: chain F residue 2052 THR Chi-restraints excluded: chain F residue 2060 SER Chi-restraints excluded: chain F residue 2061 ARG Chi-restraints excluded: chain F residue 2064 LYS Chi-restraints excluded: chain F residue 2072 ASP Chi-restraints excluded: chain F residue 2073 LEU Chi-restraints excluded: chain F residue 2100 GLN Chi-restraints excluded: chain F residue 2102 LYS Chi-restraints excluded: chain F residue 2106 VAL Chi-restraints excluded: chain F residue 2107 LYS Chi-restraints excluded: chain F residue 2108 TRP Chi-restraints excluded: chain F residue 2109 SER Chi-restraints excluded: chain F residue 2110 SER Chi-restraints excluded: chain F residue 2112 SER Chi-restraints excluded: chain F residue 2114 LEU Chi-restraints excluded: chain F residue 2124 ILE Chi-restraints excluded: chain F residue 2129 ASP Chi-restraints excluded: chain F residue 2132 VAL Chi-restraints excluded: chain F residue 2135 HIS Chi-restraints excluded: chain F residue 2136 GLU Chi-restraints excluded: chain F residue 2155 LYS Chi-restraints excluded: chain F residue 2156 LEU Chi-restraints excluded: chain F residue 2202 ARG Chi-restraints excluded: chain F residue 2204 LEU Chi-restraints excluded: chain F residue 2205 LEU Chi-restraints excluded: chain F residue 2208 ASN Chi-restraints excluded: chain F residue 2213 VAL Chi-restraints excluded: chain F residue 2215 LYS Chi-restraints excluded: chain F residue 2240 ASN Chi-restraints excluded: chain F residue 2246 ILE Chi-restraints excluded: chain F residue 2247 ILE Chi-restraints excluded: chain F residue 2253 LEU Chi-restraints excluded: chain F residue 2263 ILE Chi-restraints excluded: chain F residue 2265 GLN Chi-restraints excluded: chain F residue 2268 TYR Chi-restraints excluded: chain F residue 2269 LYS Chi-restraints excluded: chain F residue 2284 ASN Chi-restraints excluded: chain F residue 2285 GLN Chi-restraints excluded: chain F residue 2297 PHE Chi-restraints excluded: chain F residue 2298 GLN Chi-restraints excluded: chain F residue 2301 LEU Chi-restraints excluded: chain F residue 2302 GLN Chi-restraints excluded: chain F residue 2314 TYR Chi-restraints excluded: chain F residue 2317 LEU Chi-restraints excluded: chain F residue 2339 LYS Chi-restraints excluded: chain F residue 2341 GLN Chi-restraints excluded: chain F residue 2343 VAL Chi-restraints excluded: chain F residue 2344 LYS Chi-restraints excluded: chain F residue 2345 LYS Chi-restraints excluded: chain F residue 2346 ILE Chi-restraints excluded: chain F residue 2360 LYS Chi-restraints excluded: chain F residue 2361 LYS Chi-restraints excluded: chain F residue 2363 LEU Chi-restraints excluded: chain F residue 2367 GLN Chi-restraints excluded: chain F residue 2385 THR Chi-restraints excluded: chain F residue 2390 LEU Chi-restraints excluded: chain F residue 2395 ILE Chi-restraints excluded: chain F residue 2397 GLN Chi-restraints excluded: chain F residue 2400 LEU Chi-restraints excluded: chain F residue 2401 LYS Chi-restraints excluded: chain F residue 2402 GLN Chi-restraints excluded: chain F residue 2404 ASN Chi-restraints excluded: chain F residue 2406 GLU Chi-restraints excluded: chain F residue 2422 ASP Chi-restraints excluded: chain F residue 2425 LYS Chi-restraints excluded: chain F residue 2427 ARG Chi-restraints excluded: chain F residue 2432 SER Chi-restraints excluded: chain F residue 2435 GLU Chi-restraints excluded: chain F residue 2449 ILE Chi-restraints excluded: chain F residue 2451 THR Chi-restraints excluded: chain F residue 2452 PHE Chi-restraints excluded: chain F residue 2453 ASN Chi-restraints excluded: chain F residue 2455 SER Chi-restraints excluded: chain F residue 2458 THR Chi-restraints excluded: chain F residue 2468 ASN Chi-restraints excluded: chain F residue 2470 ASP Chi-restraints excluded: chain F residue 2471 LEU Chi-restraints excluded: chain F residue 2474 ASP Chi-restraints excluded: chain F residue 2481 PHE Chi-restraints excluded: chain F residue 2487 VAL Chi-restraints excluded: chain F residue 2494 LEU Chi-restraints excluded: chain F residue 2501 ILE Chi-restraints excluded: chain F residue 2503 THR Chi-restraints excluded: chain F residue 2512 LYS Chi-restraints excluded: chain F residue 2517 GLU Chi-restraints excluded: chain F residue 2518 PHE Chi-restraints excluded: chain F residue 2519 VAL Chi-restraints excluded: chain F residue 2523 THR Chi-restraints excluded: chain F residue 2531 LYS Chi-restraints excluded: chain F residue 2532 LEU Chi-restraints excluded: chain F residue 2533 HIS Chi-restraints excluded: chain F residue 2535 ASN Chi-restraints excluded: chain F residue 2536 ASP Chi-restraints excluded: chain F residue 2537 LYS Chi-restraints excluded: chain F residue 2540 PHE Chi-restraints excluded: chain F residue 2542 GLN Chi-restraints excluded: chain F residue 2545 LYS Chi-restraints excluded: chain F residue 2554 SER Chi-restraints excluded: chain F residue 2555 ASN Chi-restraints excluded: chain F residue 2560 LYS Chi-restraints excluded: chain F residue 2563 LEU Chi-restraints excluded: chain F residue 2564 LYS Chi-restraints excluded: chain F residue 2565 ILE Chi-restraints excluded: chain F residue 2579 ASP Chi-restraints excluded: chain F residue 2591 LYS Chi-restraints excluded: chain F residue 2602 SER Chi-restraints excluded: chain F residue 2606 TYR Chi-restraints excluded: chain F residue 2615 LEU Chi-restraints excluded: chain F residue 2617 ASN Chi-restraints excluded: chain F residue 2630 ILE Chi-restraints excluded: chain F residue 2644 ILE Chi-restraints excluded: chain F residue 2650 PHE Chi-restraints excluded: chain F residue 2653 THR Chi-restraints excluded: chain F residue 2662 VAL Chi-restraints excluded: chain F residue 2663 THR Chi-restraints excluded: chain F residue 2665 VAL Chi-restraints excluded: chain F residue 2666 ASP Chi-restraints excluded: chain F residue 2674 GLU Chi-restraints excluded: chain F residue 2676 VAL Chi-restraints excluded: chain F residue 2680 LEU Chi-restraints excluded: chain F residue 2681 ARG Chi-restraints excluded: chain F residue 2684 TYR Chi-restraints excluded: chain F residue 2688 MET Chi-restraints excluded: chain F residue 2695 LYS Chi-restraints excluded: chain F residue 2701 SER Chi-restraints excluded: chain F residue 2712 HIS Chi-restraints excluded: chain F residue 2713 LEU Chi-restraints excluded: chain F residue 2738 ASN Chi-restraints excluded: chain F residue 2739 GLN Chi-restraints excluded: chain F residue 2742 TYR Chi-restraints excluded: chain F residue 2743 ARG Chi-restraints excluded: chain F residue 2748 VAL Chi-restraints excluded: chain F residue 2750 GLU Chi-restraints excluded: chain F residue 2752 LEU Chi-restraints excluded: chain F residue 2753 MET Chi-restraints excluded: chain F residue 2762 SER Chi-restraints excluded: chain F residue 2763 VAL Chi-restraints excluded: chain F residue 2766 LEU Chi-restraints excluded: chain F residue 2771 THR Chi-restraints excluded: chain F residue 2778 VAL Chi-restraints excluded: chain F residue 2779 ILE Chi-restraints excluded: chain F residue 2783 TRP Chi-restraints excluded: chain F residue 2784 SER Chi-restraints excluded: chain H residue 971 ARG Chi-restraints excluded: chain H residue 997 MET Chi-restraints excluded: chain H residue 1010 LYS Chi-restraints excluded: chain H residue 1053 PHE Chi-restraints excluded: chain H residue 1072 GLN Chi-restraints excluded: chain H residue 1086 ASN Chi-restraints excluded: chain H residue 1092 GLU Chi-restraints excluded: chain H residue 1131 LEU Chi-restraints excluded: chain H residue 1133 ARG Chi-restraints excluded: chain H residue 1136 VAL Chi-restraints excluded: chain H residue 1139 SER Chi-restraints excluded: chain H residue 1147 PHE Chi-restraints excluded: chain H residue 1169 ASP Chi-restraints excluded: chain H residue 1172 TYR Chi-restraints excluded: chain H residue 1174 LEU Chi-restraints excluded: chain H residue 1175 CYS Chi-restraints excluded: chain H residue 1180 PHE Chi-restraints excluded: chain H residue 1181 ILE Chi-restraints excluded: chain H residue 1192 ILE Chi-restraints excluded: chain H residue 1195 GLN Chi-restraints excluded: chain H residue 1197 SER Chi-restraints excluded: chain H residue 1208 TYR Chi-restraints excluded: chain H residue 1215 TRP Chi-restraints excluded: chain H residue 1216 ILE Chi-restraints excluded: chain H residue 1244 TYR Chi-restraints excluded: chain H residue 1259 LEU Chi-restraints excluded: chain H residue 1260 HIS Chi-restraints excluded: chain H residue 1261 ILE Chi-restraints excluded: chain H residue 1284 PHE Chi-restraints excluded: chain H residue 1286 LEU Chi-restraints excluded: chain H residue 1287 LEU Chi-restraints excluded: chain H residue 1288 PHE Chi-restraints excluded: chain H residue 1300 THR Chi-restraints excluded: chain H residue 1306 ARG Chi-restraints excluded: chain H residue 1314 LEU Chi-restraints excluded: chain H residue 1318 TYR Chi-restraints excluded: chain H residue 1328 LEU Chi-restraints excluded: chain H residue 1332 ILE Chi-restraints excluded: chain H residue 1337 LYS Chi-restraints excluded: chain H residue 1340 ILE Chi-restraints excluded: chain H residue 1351 ILE Chi-restraints excluded: chain H residue 1353 SER Chi-restraints excluded: chain H residue 1355 LEU Chi-restraints excluded: chain H residue 1356 LEU Chi-restraints excluded: chain H residue 1357 ASN Chi-restraints excluded: chain H residue 1369 SER Chi-restraints excluded: chain H residue 1370 LEU Chi-restraints excluded: chain H residue 1372 ASN Chi-restraints excluded: chain H residue 1375 CYS Chi-restraints excluded: chain H residue 1376 LYS Chi-restraints excluded: chain H residue 1381 LEU Chi-restraints excluded: chain H residue 1384 ASN Chi-restraints excluded: chain H residue 1388 SER Chi-restraints excluded: chain H residue 1391 PHE Chi-restraints excluded: chain H residue 1395 ILE Chi-restraints excluded: chain H residue 1397 LEU Chi-restraints excluded: chain H residue 1398 LEU Chi-restraints excluded: chain H residue 1406 ILE Chi-restraints excluded: chain H residue 1408 THR Chi-restraints excluded: chain H residue 1413 LEU Chi-restraints excluded: chain H residue 1417 PHE Chi-restraints excluded: chain H residue 1421 VAL Chi-restraints excluded: chain H residue 1424 ASP Chi-restraints excluded: chain H residue 1431 LEU Chi-restraints excluded: chain H residue 1440 ASP Chi-restraints excluded: chain H residue 1444 LEU Chi-restraints excluded: chain H residue 1446 SER Chi-restraints excluded: chain H residue 1450 SER Chi-restraints excluded: chain H residue 1460 ILE Chi-restraints excluded: chain H residue 1471 ASN Chi-restraints excluded: chain H residue 1472 ILE Chi-restraints excluded: chain H residue 1474 LYS Chi-restraints excluded: chain H residue 1493 LEU Chi-restraints excluded: chain H residue 1496 ARG Chi-restraints excluded: chain H residue 1498 LEU Chi-restraints excluded: chain H residue 1502 VAL Chi-restraints excluded: chain H residue 1503 GLN Chi-restraints excluded: chain H residue 1518 ASN Chi-restraints excluded: chain H residue 1520 GLU Chi-restraints excluded: chain H residue 1521 MET Chi-restraints excluded: chain H residue 1527 GLU Chi-restraints excluded: chain H residue 1533 TYR Chi-restraints excluded: chain H residue 1535 ARG Chi-restraints excluded: chain H residue 1537 SER Chi-restraints excluded: chain H residue 1539 PHE Chi-restraints excluded: chain H residue 1551 VAL Chi-restraints excluded: chain H residue 1563 VAL Chi-restraints excluded: chain H residue 1565 TYR Chi-restraints excluded: chain H residue 1614 ASP Chi-restraints excluded: chain H residue 1615 THR Chi-restraints excluded: chain H residue 1617 LEU Chi-restraints excluded: chain H residue 1623 TYR Chi-restraints excluded: chain H residue 1624 ASN Chi-restraints excluded: chain H residue 1630 PHE Chi-restraints excluded: chain H residue 1633 SER Chi-restraints excluded: chain H residue 1635 ILE Chi-restraints excluded: chain H residue 1648 LEU Chi-restraints excluded: chain H residue 1659 CYS Chi-restraints excluded: chain H residue 1660 GLU Chi-restraints excluded: chain H residue 1663 LEU Chi-restraints excluded: chain H residue 1666 LEU Chi-restraints excluded: chain H residue 1673 TYR Chi-restraints excluded: chain H residue 1685 ILE Chi-restraints excluded: chain H residue 1691 MET Chi-restraints excluded: chain H residue 1694 HIS Chi-restraints excluded: chain H residue 1695 VAL Chi-restraints excluded: chain H residue 1707 ASN Chi-restraints excluded: chain H residue 1708 VAL Chi-restraints excluded: chain H residue 1711 MET Chi-restraints excluded: chain H residue 1718 CYS Chi-restraints excluded: chain H residue 1724 LEU Chi-restraints excluded: chain H residue 1726 ILE Chi-restraints excluded: chain H residue 1729 SER Chi-restraints excluded: chain H residue 1730 LEU Chi-restraints excluded: chain H residue 1732 LEU Chi-restraints excluded: chain H residue 1735 ILE Chi-restraints excluded: chain H residue 1740 LEU Chi-restraints excluded: chain H residue 1741 LYS Chi-restraints excluded: chain H residue 1746 LYS Chi-restraints excluded: chain H residue 1755 MET Chi-restraints excluded: chain H residue 1756 ASN Chi-restraints excluded: chain H residue 1767 THR Chi-restraints excluded: chain H residue 1769 GLN Chi-restraints excluded: chain H residue 1770 LYS Chi-restraints excluded: chain H residue 1771 ILE Chi-restraints excluded: chain H residue 1776 ASN Chi-restraints excluded: chain H residue 1780 PHE Chi-restraints excluded: chain H residue 1789 SER Chi-restraints excluded: chain H residue 1795 ASN Chi-restraints excluded: chain H residue 1796 SER Chi-restraints excluded: chain H residue 1798 ASN Chi-restraints excluded: chain H residue 1800 ILE Chi-restraints excluded: chain H residue 1804 THR Chi-restraints excluded: chain H residue 1815 PHE Chi-restraints excluded: chain H residue 1831 ILE Chi-restraints excluded: chain H residue 1837 SER Chi-restraints excluded: chain H residue 1843 THR Chi-restraints excluded: chain H residue 1847 GLU Chi-restraints excluded: chain H residue 1856 VAL Chi-restraints excluded: chain H residue 1865 ASP Chi-restraints excluded: chain H residue 1870 THR Chi-restraints excluded: chain H residue 1876 SER Chi-restraints excluded: chain H residue 1887 ASN Chi-restraints excluded: chain H residue 1888 LEU Chi-restraints excluded: chain H residue 1910 ARG Chi-restraints excluded: chain H residue 1915 SER Chi-restraints excluded: chain H residue 1916 GLN Chi-restraints excluded: chain H residue 1922 THR Chi-restraints excluded: chain H residue 1926 ILE Chi-restraints excluded: chain H residue 1928 GLU Chi-restraints excluded: chain H residue 1940 THR Chi-restraints excluded: chain H residue 1942 PHE Chi-restraints excluded: chain H residue 1944 GLN Chi-restraints excluded: chain H residue 1945 THR Chi-restraints excluded: chain H residue 1946 LEU Chi-restraints excluded: chain H residue 1950 MET Chi-restraints excluded: chain H residue 1954 LYS Chi-restraints excluded: chain H residue 1959 THR Chi-restraints excluded: chain H residue 1964 ASP Chi-restraints excluded: chain H residue 1966 LYS Chi-restraints excluded: chain H residue 1968 THR Chi-restraints excluded: chain H residue 1972 ARG Chi-restraints excluded: chain H residue 1973 HIS Chi-restraints excluded: chain H residue 1974 THR Chi-restraints excluded: chain H residue 1976 MET Chi-restraints excluded: chain H residue 1978 VAL Chi-restraints excluded: chain H residue 1981 ARG Chi-restraints excluded: chain H residue 1983 SER Chi-restraints excluded: chain H residue 1984 LEU Chi-restraints excluded: chain H residue 1989 LYS Chi-restraints excluded: chain H residue 1990 CYS Chi-restraints excluded: chain H residue 1991 SER Chi-restraints excluded: chain H residue 1994 LEU Chi-restraints excluded: chain H residue 1998 SER Chi-restraints excluded: chain H residue 1999 ILE Chi-restraints excluded: chain H residue 2001 GLN Chi-restraints excluded: chain H residue 2006 VAL Chi-restraints excluded: chain H residue 2017 ASP Chi-restraints excluded: chain H residue 2023 THR Chi-restraints excluded: chain H residue 2026 SER Chi-restraints excluded: chain H residue 2030 LYS Chi-restraints excluded: chain H residue 2031 ASN Chi-restraints excluded: chain H residue 2032 ILE Chi-restraints excluded: chain H residue 2041 VAL Chi-restraints excluded: chain H residue 2042 VAL Chi-restraints excluded: chain H residue 2043 SER Chi-restraints excluded: chain H residue 2045 ILE Chi-restraints excluded: chain H residue 2047 LYS Chi-restraints excluded: chain H residue 2048 LEU Chi-restraints excluded: chain H residue 2050 SER Chi-restraints excluded: chain H residue 2052 THR Chi-restraints excluded: chain H residue 2060 SER Chi-restraints excluded: chain H residue 2061 ARG Chi-restraints excluded: chain H residue 2064 LYS Chi-restraints excluded: chain H residue 2068 MET Chi-restraints excluded: chain H residue 2072 ASP Chi-restraints excluded: chain H residue 2073 LEU Chi-restraints excluded: chain H residue 2100 GLN Chi-restraints excluded: chain H residue 2102 LYS Chi-restraints excluded: chain H residue 2106 VAL Chi-restraints excluded: chain H residue 2107 LYS Chi-restraints excluded: chain H residue 2108 TRP Chi-restraints excluded: chain H residue 2109 SER Chi-restraints excluded: chain H residue 2110 SER Chi-restraints excluded: chain H residue 2112 SER Chi-restraints excluded: chain H residue 2114 LEU Chi-restraints excluded: chain H residue 2124 ILE Chi-restraints excluded: chain H residue 2129 ASP Chi-restraints excluded: chain H residue 2132 VAL Chi-restraints excluded: chain H residue 2135 HIS Chi-restraints excluded: chain H residue 2136 GLU Chi-restraints excluded: chain H residue 2149 LEU Chi-restraints excluded: chain H residue 2155 LYS Chi-restraints excluded: chain H residue 2156 LEU Chi-restraints excluded: chain H residue 2202 ARG Chi-restraints excluded: chain H residue 2204 LEU Chi-restraints excluded: chain H residue 2205 LEU Chi-restraints excluded: chain H residue 2208 ASN Chi-restraints excluded: chain H residue 2213 VAL Chi-restraints excluded: chain H residue 2215 LYS Chi-restraints excluded: chain H residue 2246 ILE Chi-restraints excluded: chain H residue 2247 ILE Chi-restraints excluded: chain H residue 2253 LEU Chi-restraints excluded: chain H residue 2263 ILE Chi-restraints excluded: chain H residue 2265 GLN Chi-restraints excluded: chain H residue 2268 TYR Chi-restraints excluded: chain H residue 2269 LYS Chi-restraints excluded: chain H residue 2284 ASN Chi-restraints excluded: chain H residue 2285 GLN Chi-restraints excluded: chain H residue 2297 PHE Chi-restraints excluded: chain H residue 2298 GLN Chi-restraints excluded: chain H residue 2301 LEU Chi-restraints excluded: chain H residue 2302 GLN Chi-restraints excluded: chain H residue 2314 TYR Chi-restraints excluded: chain H residue 2317 LEU Chi-restraints excluded: chain H residue 2318 TYR Chi-restraints excluded: chain H residue 2324 LEU Chi-restraints excluded: chain H residue 2339 LYS Chi-restraints excluded: chain H residue 2341 GLN Chi-restraints excluded: chain H residue 2343 VAL Chi-restraints excluded: chain H residue 2344 LYS Chi-restraints excluded: chain H residue 2345 LYS Chi-restraints excluded: chain H residue 2346 ILE Chi-restraints excluded: chain H residue 2360 LYS Chi-restraints excluded: chain H residue 2361 LYS Chi-restraints excluded: chain H residue 2363 LEU Chi-restraints excluded: chain H residue 2367 GLN Chi-restraints excluded: chain H residue 2373 SER Chi-restraints excluded: chain H residue 2385 THR Chi-restraints excluded: chain H residue 2390 LEU Chi-restraints excluded: chain H residue 2392 ASN Chi-restraints excluded: chain H residue 2395 ILE Chi-restraints excluded: chain H residue 2397 GLN Chi-restraints excluded: chain H residue 2400 LEU Chi-restraints excluded: chain H residue 2401 LYS Chi-restraints excluded: chain H residue 2402 GLN Chi-restraints excluded: chain H residue 2404 ASN Chi-restraints excluded: chain H residue 2406 GLU Chi-restraints excluded: chain H residue 2411 PRO Chi-restraints excluded: chain H residue 2422 ASP Chi-restraints excluded: chain H residue 2425 LYS Chi-restraints excluded: chain H residue 2427 ARG Chi-restraints excluded: chain H residue 2432 SER Chi-restraints excluded: chain H residue 2435 GLU Chi-restraints excluded: chain H residue 2449 ILE Chi-restraints excluded: chain H residue 2451 THR Chi-restraints excluded: chain H residue 2452 PHE Chi-restraints excluded: chain H residue 2453 ASN Chi-restraints excluded: chain H residue 2454 ILE Chi-restraints excluded: chain H residue 2458 THR Chi-restraints excluded: chain H residue 2468 ASN Chi-restraints excluded: chain H residue 2470 ASP Chi-restraints excluded: chain H residue 2471 LEU Chi-restraints excluded: chain H residue 2474 ASP Chi-restraints excluded: chain H residue 2481 PHE Chi-restraints excluded: chain H residue 2487 VAL Chi-restraints excluded: chain H residue 2494 LEU Chi-restraints excluded: chain H residue 2503 THR Chi-restraints excluded: chain H residue 2512 LYS Chi-restraints excluded: chain H residue 2518 PHE Chi-restraints excluded: chain H residue 2519 VAL Chi-restraints excluded: chain H residue 2523 THR Chi-restraints excluded: chain H residue 2529 LEU Chi-restraints excluded: chain H residue 2531 LYS Chi-restraints excluded: chain H residue 2532 LEU Chi-restraints excluded: chain H residue 2533 HIS Chi-restraints excluded: chain H residue 2535 ASN Chi-restraints excluded: chain H residue 2536 ASP Chi-restraints excluded: chain H residue 2537 LYS Chi-restraints excluded: chain H residue 2542 GLN Chi-restraints excluded: chain H residue 2545 LYS Chi-restraints excluded: chain H residue 2547 MET Chi-restraints excluded: chain H residue 2554 SER Chi-restraints excluded: chain H residue 2555 ASN Chi-restraints excluded: chain H residue 2558 ARG Chi-restraints excluded: chain H residue 2560 LYS Chi-restraints excluded: chain H residue 2563 LEU Chi-restraints excluded: chain H residue 2564 LYS Chi-restraints excluded: chain H residue 2565 ILE Chi-restraints excluded: chain H residue 2579 ASP Chi-restraints excluded: chain H residue 2591 LYS Chi-restraints excluded: chain H residue 2602 SER Chi-restraints excluded: chain H residue 2606 TYR Chi-restraints excluded: chain H residue 2615 LEU Chi-restraints excluded: chain H residue 2617 ASN Chi-restraints excluded: chain H residue 2628 ILE Chi-restraints excluded: chain H residue 2630 ILE Chi-restraints excluded: chain H residue 2644 ILE Chi-restraints excluded: chain H residue 2650 PHE Chi-restraints excluded: chain H residue 2653 THR Chi-restraints excluded: chain H residue 2662 VAL Chi-restraints excluded: chain H residue 2663 THR Chi-restraints excluded: chain H residue 2665 VAL Chi-restraints excluded: chain H residue 2666 ASP Chi-restraints excluded: chain H residue 2674 GLU Chi-restraints excluded: chain H residue 2676 VAL Chi-restraints excluded: chain H residue 2680 LEU Chi-restraints excluded: chain H residue 2681 ARG Chi-restraints excluded: chain H residue 2684 TYR Chi-restraints excluded: chain H residue 2688 MET Chi-restraints excluded: chain H residue 2695 LYS Chi-restraints excluded: chain H residue 2701 SER Chi-restraints excluded: chain H residue 2709 LYS Chi-restraints excluded: chain H residue 2712 HIS Chi-restraints excluded: chain H residue 2713 LEU Chi-restraints excluded: chain H residue 2738 ASN Chi-restraints excluded: chain H residue 2739 GLN Chi-restraints excluded: chain H residue 2742 TYR Chi-restraints excluded: chain H residue 2743 ARG Chi-restraints excluded: chain H residue 2748 VAL Chi-restraints excluded: chain H residue 2753 MET Chi-restraints excluded: chain H residue 2762 SER Chi-restraints excluded: chain H residue 2763 VAL Chi-restraints excluded: chain H residue 2766 LEU Chi-restraints excluded: chain H residue 2771 THR Chi-restraints excluded: chain H residue 2778 VAL Chi-restraints excluded: chain H residue 2779 ILE Chi-restraints excluded: chain H residue 2784 SER Chi-restraints excluded: chain H residue 2786 PHE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 8.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F1145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1534 GLN ** F1737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1860 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2076 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2397 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2453 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2468 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2485 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F2496 ASN ** F2526 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2575 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2616 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H1534 GLN ** H1737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1860 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2012 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2076 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H2080 ASN ** H2100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2453 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H2468 ASN ** H2483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2485 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2575 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2616 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8712 moved from start: 1.0995 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.042 0.516 34164 Z= 2.719 Angle : 2.880 39.152 46840 Z= 1.485 Chirality : 0.107 0.864 5844 Planarity : 0.019 0.161 6088 Dihedral : 13.805 81.160 5398 Min Nonbonded Distance : 1.605 Molprobity Statistics. All-atom Clashscore : 187.46 Ramachandran Plot: Outliers : 2.37 % Allowed : 52.60 % Favored : 45.04 % Rotamer: Outliers : 35.44 % Allowed : 22.88 % Favored : 41.68 % Cbeta Deviations : 0.90 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.09 % Twisted General : 5.11 % 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: -7.98 (0.08), residues: 3506 helix: -4.92 (0.05), residues: 2034 sheet: -4.08 (0.59), residues: 52 loop : -5.86 (0.11), residues: 1420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.082 0.010 TRP F1805 HIS 0.031 0.008 HIS F1476 PHE 0.111 0.010 PHE H1780 TYR 0.072 0.009 TYR F1257 ARG 0.045 0.003 ARG H2389 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 879 residues out of total 3226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 801 poor density : 78 time to evaluate : 3.810 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: F 1212 MET cc_start: 0.9374 (mtm) cc_final: 0.9148 (mtt) REVERT: F 1704 MET cc_start: 0.9470 (tpp) cc_final: 0.8986 (tpp) REVERT: F 1707 ASN cc_start: 0.9790 (OUTLIER) cc_final: 0.9392 (m110) REVERT: F 1916 GLN cc_start: 0.9643 (OUTLIER) cc_final: 0.9363 (pp30) REVERT: F 1920 MET cc_start: 0.9720 (mpp) cc_final: 0.9494 (mpp) REVERT: F 2061 ARG cc_start: 0.9410 (OUTLIER) cc_final: 0.9014 (mmp80) REVERT: F 2100 GLN cc_start: 0.9582 (OUTLIER) cc_final: 0.9215 (pt0) REVERT: F 2297 PHE cc_start: 0.9302 (OUTLIER) cc_final: 0.9052 (t80) REVERT: F 2298 GLN cc_start: 0.8720 (OUTLIER) cc_final: 0.7910 (tp-100) REVERT: F 2301 LEU cc_start: 0.9509 (OUTLIER) cc_final: 0.9273 (pp) REVERT: F 2302 GLN cc_start: 0.9417 (OUTLIER) cc_final: 0.9142 (mp10) REVERT: F 2314 TYR cc_start: 0.9085 (OUTLIER) cc_final: 0.8590 (t80) REVERT: F 2361 LYS cc_start: 0.9432 (OUTLIER) cc_final: 0.9122 (tptp) REVERT: F 2463 LEU cc_start: 0.9497 (OUTLIER) cc_final: 0.9216 (tm) REVERT: F 2481 PHE cc_start: 0.8685 (OUTLIER) cc_final: 0.8191 (t80) REVERT: F 2591 LYS cc_start: 0.9491 (OUTLIER) cc_final: 0.9241 (ttpt) REVERT: F 2606 TYR cc_start: 0.8938 (OUTLIER) cc_final: 0.8664 (t80) REVERT: F 2615 LEU cc_start: 0.9507 (OUTLIER) cc_final: 0.9297 (mt) REVERT: F 2695 LYS cc_start: 0.9422 (OUTLIER) cc_final: 0.9156 (ptpp) REVERT: F 2786 PHE cc_start: 0.8790 (OUTLIER) cc_final: 0.8242 (p90) REVERT: H 1212 MET cc_start: 0.9404 (mtm) cc_final: 0.9179 (mtt) REVERT: H 1535 ARG cc_start: 0.9701 (OUTLIER) cc_final: 0.9407 (mmm-85) REVERT: H 1704 MET cc_start: 0.9469 (tpp) cc_final: 0.8975 (tpp) REVERT: H 1707 ASN cc_start: 0.9787 (OUTLIER) cc_final: 0.9406 (m110) REVERT: H 1769 GLN cc_start: 0.9521 (OUTLIER) cc_final: 0.9316 (tm130) REVERT: H 1916 GLN cc_start: 0.9642 (OUTLIER) cc_final: 0.9365 (pp30) REVERT: H 1920 MET cc_start: 0.9709 (mpp) cc_final: 0.9506 (mpp) REVERT: H 2061 ARG cc_start: 0.9404 (OUTLIER) cc_final: 0.9013 (mmp80) REVERT: H 2100 GLN cc_start: 0.9568 (OUTLIER) cc_final: 0.9164 (pt0) REVERT: H 2107 LYS cc_start: 0.9762 (OUTLIER) cc_final: 0.9526 (ttpp) REVERT: H 2297 PHE cc_start: 0.9289 (OUTLIER) cc_final: 0.9036 (t80) REVERT: H 2298 GLN cc_start: 0.8721 (OUTLIER) cc_final: 0.8005 (tp-100) REVERT: H 2314 TYR cc_start: 0.9088 (OUTLIER) cc_final: 0.8636 (t80) REVERT: H 2361 LYS cc_start: 0.9425 (OUTLIER) cc_final: 0.9187 (tptp) REVERT: H 2481 PHE cc_start: 0.8666 (OUTLIER) cc_final: 0.8250 (t80) REVERT: H 2591 LYS cc_start: 0.9486 (OUTLIER) cc_final: 0.9230 (ttpt) REVERT: H 2606 TYR cc_start: 0.8934 (OUTLIER) cc_final: 0.8663 (t80) REVERT: H 2615 LEU cc_start: 0.9512 (OUTLIER) cc_final: 0.9292 (mt) REVERT: H 2695 LYS cc_start: 0.9417 (OUTLIER) cc_final: 0.9162 (ptpp) REVERT: H 2786 PHE cc_start: 0.8745 (OUTLIER) cc_final: 0.8187 (p90) outliers start: 801 outliers final: 674 residues processed: 858 average time/residue: 0.4679 time to fit residues: 641.7787 Evaluate side-chains 786 residues out of total 3226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 708 poor density : 78 time to evaluate : 3.415 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 971 ARG Chi-restraints excluded: chain F residue 997 MET Chi-restraints excluded: chain F residue 1010 LYS Chi-restraints excluded: chain F residue 1053 PHE Chi-restraints excluded: chain F residue 1072 GLN Chi-restraints excluded: chain F residue 1083 ARG Chi-restraints excluded: chain F residue 1086 ASN Chi-restraints excluded: chain F residue 1131 LEU Chi-restraints excluded: chain F residue 1133 ARG Chi-restraints excluded: chain F residue 1136 VAL Chi-restraints excluded: chain F residue 1139 SER Chi-restraints excluded: chain F residue 1147 PHE Chi-restraints excluded: chain F residue 1151 TRP Chi-restraints excluded: chain F residue 1169 ASP Chi-restraints excluded: chain F residue 1172 TYR Chi-restraints excluded: chain F residue 1174 LEU Chi-restraints excluded: chain F residue 1175 CYS Chi-restraints excluded: chain F residue 1180 PHE Chi-restraints excluded: chain F residue 1181 ILE Chi-restraints excluded: chain F residue 1192 ILE Chi-restraints excluded: chain F residue 1195 GLN Chi-restraints excluded: chain F residue 1197 SER Chi-restraints excluded: chain F residue 1208 TYR Chi-restraints excluded: chain F residue 1215 TRP Chi-restraints excluded: chain F residue 1216 ILE Chi-restraints excluded: chain F residue 1244 TYR Chi-restraints excluded: chain F residue 1259 LEU Chi-restraints excluded: chain F residue 1260 HIS Chi-restraints excluded: chain F residue 1261 ILE Chi-restraints excluded: chain F residue 1284 PHE Chi-restraints excluded: chain F residue 1287 LEU Chi-restraints excluded: chain F residue 1288 PHE Chi-restraints excluded: chain F residue 1289 LEU Chi-restraints excluded: chain F residue 1291 VAL Chi-restraints excluded: chain F residue 1295 LEU Chi-restraints excluded: chain F residue 1300 THR Chi-restraints excluded: chain F residue 1306 ARG Chi-restraints excluded: chain F residue 1314 LEU Chi-restraints excluded: chain F residue 1318 TYR Chi-restraints excluded: chain F residue 1323 VAL Chi-restraints excluded: chain F residue 1328 LEU Chi-restraints excluded: chain F residue 1332 ILE Chi-restraints excluded: chain F residue 1336 SER Chi-restraints excluded: chain F residue 1337 LYS Chi-restraints excluded: chain F residue 1339 LEU Chi-restraints excluded: chain F residue 1340 ILE Chi-restraints excluded: chain F residue 1344 ILE Chi-restraints excluded: chain F residue 1351 ILE Chi-restraints excluded: chain F residue 1353 SER Chi-restraints excluded: chain F residue 1355 LEU Chi-restraints excluded: chain F residue 1356 LEU Chi-restraints excluded: chain F residue 1357 ASN Chi-restraints excluded: chain F residue 1369 SER Chi-restraints excluded: chain F residue 1370 LEU Chi-restraints excluded: chain F residue 1372 ASN Chi-restraints excluded: chain F residue 1375 CYS Chi-restraints excluded: chain F residue 1381 LEU Chi-restraints excluded: chain F residue 1384 ASN Chi-restraints excluded: chain F residue 1388 SER Chi-restraints excluded: chain F residue 1391 PHE Chi-restraints excluded: chain F residue 1395 ILE Chi-restraints excluded: chain F residue 1397 LEU Chi-restraints excluded: chain F residue 1398 LEU Chi-restraints excluded: chain F residue 1403 LEU Chi-restraints excluded: chain F residue 1406 ILE Chi-restraints excluded: chain F residue 1408 THR Chi-restraints excluded: chain F residue 1413 LEU Chi-restraints excluded: chain F residue 1417 PHE Chi-restraints excluded: chain F residue 1421 VAL Chi-restraints excluded: chain F residue 1424 ASP Chi-restraints excluded: chain F residue 1431 LEU Chi-restraints excluded: chain F residue 1444 LEU Chi-restraints excluded: chain F residue 1446 SER Chi-restraints excluded: chain F residue 1450 SER Chi-restraints excluded: chain F residue 1459 LYS Chi-restraints excluded: chain F residue 1460 ILE Chi-restraints excluded: chain F residue 1471 ASN Chi-restraints excluded: chain F residue 1472 ILE Chi-restraints excluded: chain F residue 1474 LYS Chi-restraints excluded: chain F residue 1493 LEU Chi-restraints excluded: chain F residue 1496 ARG Chi-restraints excluded: chain F residue 1498 LEU Chi-restraints excluded: chain F residue 1502 VAL Chi-restraints excluded: chain F residue 1503 GLN Chi-restraints excluded: chain F residue 1518 ASN Chi-restraints excluded: chain F residue 1520 GLU Chi-restraints excluded: chain F residue 1521 MET Chi-restraints excluded: chain F residue 1527 GLU Chi-restraints excluded: chain F residue 1528 GLN Chi-restraints excluded: chain F residue 1533 TYR Chi-restraints excluded: chain F residue 1537 SER Chi-restraints excluded: chain F residue 1539 PHE Chi-restraints excluded: chain F residue 1541 LYS Chi-restraints excluded: chain F residue 1551 VAL Chi-restraints excluded: chain F residue 1557 CYS Chi-restraints excluded: chain F residue 1563 VAL Chi-restraints excluded: chain F residue 1565 TYR Chi-restraints excluded: chain F residue 1576 PHE Chi-restraints excluded: chain F residue 1614 ASP Chi-restraints excluded: chain F residue 1615 THR Chi-restraints excluded: chain F residue 1623 TYR Chi-restraints excluded: chain F residue 1624 ASN Chi-restraints excluded: chain F residue 1630 PHE Chi-restraints excluded: chain F residue 1632 ARG Chi-restraints excluded: chain F residue 1633 SER Chi-restraints excluded: chain F residue 1635 ILE Chi-restraints excluded: chain F residue 1648 LEU Chi-restraints excluded: chain F residue 1659 CYS Chi-restraints excluded: chain F residue 1660 GLU Chi-restraints excluded: chain F residue 1663 LEU Chi-restraints excluded: chain F residue 1666 LEU Chi-restraints excluded: chain F residue 1673 TYR Chi-restraints excluded: chain F residue 1685 ILE Chi-restraints excluded: chain F residue 1691 MET Chi-restraints excluded: chain F residue 1694 HIS Chi-restraints excluded: chain F residue 1695 VAL Chi-restraints excluded: chain F residue 1707 ASN Chi-restraints excluded: chain F residue 1708 VAL Chi-restraints excluded: chain F residue 1711 MET Chi-restraints excluded: chain F residue 1718 CYS Chi-restraints excluded: chain F residue 1724 LEU Chi-restraints excluded: chain F residue 1726 ILE Chi-restraints excluded: chain F residue 1729 SER Chi-restraints excluded: chain F residue 1730 LEU Chi-restraints excluded: chain F residue 1732 LEU Chi-restraints excluded: chain F residue 1735 ILE Chi-restraints excluded: chain F residue 1740 LEU Chi-restraints excluded: chain F residue 1741 LYS Chi-restraints excluded: chain F residue 1746 LYS Chi-restraints excluded: chain F residue 1755 MET Chi-restraints excluded: chain F residue 1756 ASN Chi-restraints excluded: chain F residue 1767 THR Chi-restraints excluded: chain F residue 1769 GLN Chi-restraints excluded: chain F residue 1770 LYS Chi-restraints excluded: chain F residue 1771 ILE Chi-restraints excluded: chain F residue 1776 ASN Chi-restraints excluded: chain F residue 1780 PHE Chi-restraints excluded: chain F residue 1789 SER Chi-restraints excluded: chain F residue 1795 ASN Chi-restraints excluded: chain F residue 1796 SER Chi-restraints excluded: chain F residue 1798 ASN Chi-restraints excluded: chain F residue 1800 ILE Chi-restraints excluded: chain F residue 1804 THR Chi-restraints excluded: chain F residue 1807 ARG Chi-restraints excluded: chain F residue 1812 ASN Chi-restraints excluded: chain F residue 1815 PHE Chi-restraints excluded: chain F residue 1821 THR Chi-restraints excluded: chain F residue 1837 SER Chi-restraints excluded: chain F residue 1843 THR Chi-restraints excluded: chain F residue 1847 GLU Chi-restraints excluded: chain F residue 1856 VAL Chi-restraints excluded: chain F residue 1865 ASP Chi-restraints excluded: chain F residue 1870 THR Chi-restraints excluded: chain F residue 1876 SER Chi-restraints excluded: chain F residue 1887 ASN Chi-restraints excluded: chain F residue 1888 LEU Chi-restraints excluded: chain F residue 1889 PRO Chi-restraints excluded: chain F residue 1910 ARG Chi-restraints excluded: chain F residue 1915 SER Chi-restraints excluded: chain F residue 1916 GLN Chi-restraints excluded: chain F residue 1922 THR Chi-restraints excluded: chain F residue 1926 ILE Chi-restraints excluded: chain F residue 1928 GLU Chi-restraints excluded: chain F residue 1940 THR Chi-restraints excluded: chain F residue 1942 PHE Chi-restraints excluded: chain F residue 1944 GLN Chi-restraints excluded: chain F residue 1945 THR Chi-restraints excluded: chain F residue 1946 LEU Chi-restraints excluded: chain F residue 1950 MET Chi-restraints excluded: chain F residue 1954 LYS Chi-restraints excluded: chain F residue 1959 THR Chi-restraints excluded: chain F residue 1964 ASP Chi-restraints excluded: chain F residue 1966 LYS Chi-restraints excluded: chain F residue 1968 THR Chi-restraints excluded: chain F residue 1972 ARG Chi-restraints excluded: chain F residue 1973 HIS Chi-restraints excluded: chain F residue 1974 THR Chi-restraints excluded: chain F residue 1976 MET Chi-restraints excluded: chain F residue 1978 VAL Chi-restraints excluded: chain F residue 1981 ARG Chi-restraints excluded: chain F residue 1983 SER Chi-restraints excluded: chain F residue 1984 LEU Chi-restraints excluded: chain F residue 1989 LYS Chi-restraints excluded: chain F residue 1990 CYS Chi-restraints excluded: chain F residue 1991 SER Chi-restraints excluded: chain F residue 1994 LEU Chi-restraints excluded: chain F residue 1998 SER Chi-restraints excluded: chain F residue 1999 ILE Chi-restraints excluded: chain F residue 2001 GLN Chi-restraints excluded: chain F residue 2006 VAL Chi-restraints excluded: chain F residue 2017 ASP Chi-restraints excluded: chain F residue 2023 THR Chi-restraints excluded: chain F residue 2026 SER Chi-restraints excluded: chain F residue 2030 LYS Chi-restraints excluded: chain F residue 2031 ASN Chi-restraints excluded: chain F residue 2032 ILE Chi-restraints excluded: chain F residue 2041 VAL Chi-restraints excluded: chain F residue 2042 VAL Chi-restraints excluded: chain F residue 2043 SER Chi-restraints excluded: chain F residue 2045 ILE Chi-restraints excluded: chain F residue 2047 LYS Chi-restraints excluded: chain F residue 2048 LEU Chi-restraints excluded: chain F residue 2050 SER Chi-restraints excluded: chain F residue 2052 THR Chi-restraints excluded: chain F residue 2060 SER Chi-restraints excluded: chain F residue 2061 ARG Chi-restraints excluded: chain F residue 2064 LYS Chi-restraints excluded: chain F residue 2072 ASP Chi-restraints excluded: chain F residue 2073 LEU Chi-restraints excluded: chain F residue 2081 ILE Chi-restraints excluded: chain F residue 2100 GLN Chi-restraints excluded: chain F residue 2102 LYS Chi-restraints excluded: chain F residue 2106 VAL Chi-restraints excluded: chain F residue 2108 TRP Chi-restraints excluded: chain F residue 2109 SER Chi-restraints excluded: chain F residue 2110 SER Chi-restraints excluded: chain F residue 2112 SER Chi-restraints excluded: chain F residue 2114 LEU Chi-restraints excluded: chain F residue 2124 ILE Chi-restraints excluded: chain F residue 2129 ASP Chi-restraints excluded: chain F residue 2132 VAL Chi-restraints excluded: chain F residue 2135 HIS Chi-restraints excluded: chain F residue 2136 GLU Chi-restraints excluded: chain F residue 2155 LYS Chi-restraints excluded: chain F residue 2156 LEU Chi-restraints excluded: chain F residue 2157 ARG Chi-restraints excluded: chain F residue 2168 ARG Chi-restraints excluded: chain F residue 2202 ARG Chi-restraints excluded: chain F residue 2204 LEU Chi-restraints excluded: chain F residue 2205 LEU Chi-restraints excluded: chain F residue 2208 ASN Chi-restraints excluded: chain F residue 2213 VAL Chi-restraints excluded: chain F residue 2215 LYS Chi-restraints excluded: chain F residue 2240 ASN Chi-restraints excluded: chain F residue 2246 ILE Chi-restraints excluded: chain F residue 2247 ILE Chi-restraints excluded: chain F residue 2251 CYS Chi-restraints excluded: chain F residue 2253 LEU Chi-restraints excluded: chain F residue 2263 ILE Chi-restraints excluded: chain F residue 2265 GLN Chi-restraints excluded: chain F residue 2268 TYR Chi-restraints excluded: chain F residue 2269 LYS Chi-restraints excluded: chain F residue 2284 ASN Chi-restraints excluded: chain F residue 2285 GLN Chi-restraints excluded: chain F residue 2297 PHE Chi-restraints excluded: chain F residue 2298 GLN Chi-restraints excluded: chain F residue 2301 LEU Chi-restraints excluded: chain F residue 2302 GLN Chi-restraints excluded: chain F residue 2314 TYR Chi-restraints excluded: chain F residue 2317 LEU Chi-restraints excluded: chain F residue 2339 LYS Chi-restraints excluded: chain F residue 2341 GLN Chi-restraints excluded: chain F residue 2343 VAL Chi-restraints excluded: chain F residue 2344 LYS Chi-restraints excluded: chain F residue 2345 LYS Chi-restraints excluded: chain F residue 2346 ILE Chi-restraints excluded: chain F residue 2355 ARG Chi-restraints excluded: chain F residue 2360 LYS Chi-restraints excluded: chain F residue 2361 LYS Chi-restraints excluded: chain F residue 2363 LEU Chi-restraints excluded: chain F residue 2367 GLN Chi-restraints excluded: chain F residue 2385 THR Chi-restraints excluded: chain F residue 2390 LEU Chi-restraints excluded: chain F residue 2395 ILE Chi-restraints excluded: chain F residue 2397 GLN Chi-restraints excluded: chain F residue 2400 LEU Chi-restraints excluded: chain F residue 2401 LYS Chi-restraints excluded: chain F residue 2402 GLN Chi-restraints excluded: chain F residue 2404 ASN Chi-restraints excluded: chain F residue 2406 GLU Chi-restraints excluded: chain F residue 2422 ASP Chi-restraints excluded: chain F residue 2425 LYS Chi-restraints excluded: chain F residue 2427 ARG Chi-restraints excluded: chain F residue 2432 SER Chi-restraints excluded: chain F residue 2442 THR Chi-restraints excluded: chain F residue 2449 ILE Chi-restraints excluded: chain F residue 2451 THR Chi-restraints excluded: chain F residue 2452 PHE Chi-restraints excluded: chain F residue 2453 ASN Chi-restraints excluded: chain F residue 2454 ILE Chi-restraints excluded: chain F residue 2455 SER Chi-restraints excluded: chain F residue 2458 THR Chi-restraints excluded: chain F residue 2463 LEU Chi-restraints excluded: chain F residue 2464 MET Chi-restraints excluded: chain F residue 2470 ASP Chi-restraints excluded: chain F residue 2471 LEU Chi-restraints excluded: chain F residue 2474 ASP Chi-restraints excluded: chain F residue 2481 PHE Chi-restraints excluded: chain F residue 2487 VAL Chi-restraints excluded: chain F residue 2494 LEU Chi-restraints excluded: chain F residue 2501 ILE Chi-restraints excluded: chain F residue 2503 THR Chi-restraints excluded: chain F residue 2512 LYS Chi-restraints excluded: chain F residue 2517 GLU Chi-restraints excluded: chain F residue 2518 PHE Chi-restraints excluded: chain F residue 2519 VAL Chi-restraints excluded: chain F residue 2523 THR Chi-restraints excluded: chain F residue 2531 LYS Chi-restraints excluded: chain F residue 2532 LEU Chi-restraints excluded: chain F residue 2533 HIS Chi-restraints excluded: chain F residue 2535 ASN Chi-restraints excluded: chain F residue 2536 ASP Chi-restraints excluded: chain F residue 2537 LYS Chi-restraints excluded: chain F residue 2540 PHE Chi-restraints excluded: chain F residue 2542 GLN Chi-restraints excluded: chain F residue 2545 LYS Chi-restraints excluded: chain F residue 2554 SER Chi-restraints excluded: chain F residue 2555 ASN Chi-restraints excluded: chain F residue 2558 ARG Chi-restraints excluded: chain F residue 2560 LYS Chi-restraints excluded: chain F residue 2563 LEU Chi-restraints excluded: chain F residue 2564 LYS Chi-restraints excluded: chain F residue 2565 ILE Chi-restraints excluded: chain F residue 2568 GLU Chi-restraints excluded: chain F residue 2579 ASP Chi-restraints excluded: chain F residue 2591 LYS Chi-restraints excluded: chain F residue 2602 SER Chi-restraints excluded: chain F residue 2606 TYR Chi-restraints excluded: chain F residue 2615 LEU Chi-restraints excluded: chain F residue 2617 ASN Chi-restraints excluded: chain F residue 2630 ILE Chi-restraints excluded: chain F residue 2644 ILE Chi-restraints excluded: chain F residue 2650 PHE Chi-restraints excluded: chain F residue 2653 THR Chi-restraints excluded: chain F residue 2662 VAL Chi-restraints excluded: chain F residue 2663 THR Chi-restraints excluded: chain F residue 2665 VAL Chi-restraints excluded: chain F residue 2666 ASP Chi-restraints excluded: chain F residue 2674 GLU Chi-restraints excluded: chain F residue 2676 VAL Chi-restraints excluded: chain F residue 2680 LEU Chi-restraints excluded: chain F residue 2681 ARG Chi-restraints excluded: chain F residue 2684 TYR Chi-restraints excluded: chain F residue 2688 MET Chi-restraints excluded: chain F residue 2695 LYS Chi-restraints excluded: chain F residue 2701 SER Chi-restraints excluded: chain F residue 2709 LYS Chi-restraints excluded: chain F residue 2712 HIS Chi-restraints excluded: chain F residue 2713 LEU Chi-restraints excluded: chain F residue 2738 ASN Chi-restraints excluded: chain F residue 2739 GLN Chi-restraints excluded: chain F residue 2742 TYR Chi-restraints excluded: chain F residue 2743 ARG Chi-restraints excluded: chain F residue 2748 VAL Chi-restraints excluded: chain F residue 2750 GLU Chi-restraints excluded: chain F residue 2753 MET Chi-restraints excluded: chain F residue 2762 SER Chi-restraints excluded: chain F residue 2763 VAL Chi-restraints excluded: chain F residue 2766 LEU Chi-restraints excluded: chain F residue 2771 THR Chi-restraints excluded: chain F residue 2778 VAL Chi-restraints excluded: chain F residue 2779 ILE Chi-restraints excluded: chain F residue 2783 TRP Chi-restraints excluded: chain F residue 2784 SER Chi-restraints excluded: chain F residue 2786 PHE Chi-restraints excluded: chain H residue 971 ARG Chi-restraints excluded: chain H residue 997 MET Chi-restraints excluded: chain H residue 1010 LYS Chi-restraints excluded: chain H residue 1053 PHE Chi-restraints excluded: chain H residue 1072 GLN Chi-restraints excluded: chain H residue 1086 ASN Chi-restraints excluded: chain H residue 1092 GLU Chi-restraints excluded: chain H residue 1131 LEU Chi-restraints excluded: chain H residue 1133 ARG Chi-restraints excluded: chain H residue 1136 VAL Chi-restraints excluded: chain H residue 1139 SER Chi-restraints excluded: chain H residue 1147 PHE Chi-restraints excluded: chain H residue 1151 TRP Chi-restraints excluded: chain H residue 1169 ASP Chi-restraints excluded: chain H residue 1172 TYR Chi-restraints excluded: chain H residue 1174 LEU Chi-restraints excluded: chain H residue 1175 CYS Chi-restraints excluded: chain H residue 1180 PHE Chi-restraints excluded: chain H residue 1181 ILE Chi-restraints excluded: chain H residue 1192 ILE Chi-restraints excluded: chain H residue 1195 GLN Chi-restraints excluded: chain H residue 1197 SER Chi-restraints excluded: chain H residue 1208 TYR Chi-restraints excluded: chain H residue 1215 TRP Chi-restraints excluded: chain H residue 1216 ILE Chi-restraints excluded: chain H residue 1244 TYR Chi-restraints excluded: chain H residue 1259 LEU Chi-restraints excluded: chain H residue 1260 HIS Chi-restraints excluded: chain H residue 1261 ILE Chi-restraints excluded: chain H residue 1284 PHE Chi-restraints excluded: chain H residue 1286 LEU Chi-restraints excluded: chain H residue 1287 LEU Chi-restraints excluded: chain H residue 1288 PHE Chi-restraints excluded: chain H residue 1289 LEU Chi-restraints excluded: chain H residue 1291 VAL Chi-restraints excluded: chain H residue 1295 LEU Chi-restraints excluded: chain H residue 1300 THR Chi-restraints excluded: chain H residue 1306 ARG Chi-restraints excluded: chain H residue 1314 LEU Chi-restraints excluded: chain H residue 1318 TYR Chi-restraints excluded: chain H residue 1328 LEU Chi-restraints excluded: chain H residue 1332 ILE Chi-restraints excluded: chain H residue 1337 LYS Chi-restraints excluded: chain H residue 1339 LEU Chi-restraints excluded: chain H residue 1340 ILE Chi-restraints excluded: chain H residue 1344 ILE Chi-restraints excluded: chain H residue 1351 ILE Chi-restraints excluded: chain H residue 1353 SER Chi-restraints excluded: chain H residue 1355 LEU Chi-restraints excluded: chain H residue 1356 LEU Chi-restraints excluded: chain H residue 1357 ASN Chi-restraints excluded: chain H residue 1369 SER Chi-restraints excluded: chain H residue 1370 LEU Chi-restraints excluded: chain H residue 1372 ASN Chi-restraints excluded: chain H residue 1375 CYS Chi-restraints excluded: chain H residue 1376 LYS Chi-restraints excluded: chain H residue 1381 LEU Chi-restraints excluded: chain H residue 1384 ASN Chi-restraints excluded: chain H residue 1388 SER Chi-restraints excluded: chain H residue 1391 PHE Chi-restraints excluded: chain H residue 1395 ILE Chi-restraints excluded: chain H residue 1397 LEU Chi-restraints excluded: chain H residue 1398 LEU Chi-restraints excluded: chain H residue 1403 LEU Chi-restraints excluded: chain H residue 1406 ILE Chi-restraints excluded: chain H residue 1408 THR Chi-restraints excluded: chain H residue 1413 LEU Chi-restraints excluded: chain H residue 1417 PHE Chi-restraints excluded: chain H residue 1424 ASP Chi-restraints excluded: chain H residue 1431 LEU Chi-restraints excluded: chain H residue 1440 ASP Chi-restraints excluded: chain H residue 1444 LEU Chi-restraints excluded: chain H residue 1446 SER Chi-restraints excluded: chain H residue 1450 SER Chi-restraints excluded: chain H residue 1459 LYS Chi-restraints excluded: chain H residue 1460 ILE Chi-restraints excluded: chain H residue 1471 ASN Chi-restraints excluded: chain H residue 1472 ILE Chi-restraints excluded: chain H residue 1474 LYS Chi-restraints excluded: chain H residue 1493 LEU Chi-restraints excluded: chain H residue 1496 ARG Chi-restraints excluded: chain H residue 1498 LEU Chi-restraints excluded: chain H residue 1502 VAL Chi-restraints excluded: chain H residue 1503 GLN Chi-restraints excluded: chain H residue 1518 ASN Chi-restraints excluded: chain H residue 1520 GLU Chi-restraints excluded: chain H residue 1521 MET Chi-restraints excluded: chain H residue 1527 GLU Chi-restraints excluded: chain H residue 1533 TYR Chi-restraints excluded: chain H residue 1535 ARG Chi-restraints excluded: chain H residue 1537 SER Chi-restraints excluded: chain H residue 1539 PHE Chi-restraints excluded: chain H residue 1541 LYS Chi-restraints excluded: chain H residue 1551 VAL Chi-restraints excluded: chain H residue 1557 CYS Chi-restraints excluded: chain H residue 1563 VAL Chi-restraints excluded: chain H residue 1576 PHE Chi-restraints excluded: chain H residue 1614 ASP Chi-restraints excluded: chain H residue 1615 THR Chi-restraints excluded: chain H residue 1617 LEU Chi-restraints excluded: chain H residue 1623 TYR Chi-restraints excluded: chain H residue 1624 ASN Chi-restraints excluded: chain H residue 1630 PHE Chi-restraints excluded: chain H residue 1632 ARG Chi-restraints excluded: chain H residue 1633 SER Chi-restraints excluded: chain H residue 1635 ILE Chi-restraints excluded: chain H residue 1648 LEU Chi-restraints excluded: chain H residue 1659 CYS Chi-restraints excluded: chain H residue 1660 GLU Chi-restraints excluded: chain H residue 1663 LEU Chi-restraints excluded: chain H residue 1666 LEU Chi-restraints excluded: chain H residue 1673 TYR Chi-restraints excluded: chain H residue 1685 ILE Chi-restraints excluded: chain H residue 1691 MET Chi-restraints excluded: chain H residue 1694 HIS Chi-restraints excluded: chain H residue 1707 ASN Chi-restraints excluded: chain H residue 1708 VAL Chi-restraints excluded: chain H residue 1711 MET Chi-restraints excluded: chain H residue 1718 CYS Chi-restraints excluded: chain H residue 1724 LEU Chi-restraints excluded: chain H residue 1726 ILE Chi-restraints excluded: chain H residue 1729 SER Chi-restraints excluded: chain H residue 1730 LEU Chi-restraints excluded: chain H residue 1732 LEU Chi-restraints excluded: chain H residue 1735 ILE Chi-restraints excluded: chain H residue 1740 LEU Chi-restraints excluded: chain H residue 1741 LYS Chi-restraints excluded: chain H residue 1746 LYS Chi-restraints excluded: chain H residue 1755 MET Chi-restraints excluded: chain H residue 1756 ASN Chi-restraints excluded: chain H residue 1767 THR Chi-restraints excluded: chain H residue 1769 GLN Chi-restraints excluded: chain H residue 1770 LYS Chi-restraints excluded: chain H residue 1771 ILE Chi-restraints excluded: chain H residue 1776 ASN Chi-restraints excluded: chain H residue 1780 PHE Chi-restraints excluded: chain H residue 1789 SER Chi-restraints excluded: chain H residue 1795 ASN Chi-restraints excluded: chain H residue 1796 SER Chi-restraints excluded: chain H residue 1798 ASN Chi-restraints excluded: chain H residue 1800 ILE Chi-restraints excluded: chain H residue 1804 THR Chi-restraints excluded: chain H residue 1807 ARG Chi-restraints excluded: chain H residue 1815 PHE Chi-restraints excluded: chain H residue 1821 THR Chi-restraints excluded: chain H residue 1837 SER Chi-restraints excluded: chain H residue 1843 THR Chi-restraints excluded: chain H residue 1847 GLU Chi-restraints excluded: chain H residue 1856 VAL Chi-restraints excluded: chain H residue 1865 ASP Chi-restraints excluded: chain H residue 1870 THR Chi-restraints excluded: chain H residue 1876 SER Chi-restraints excluded: chain H residue 1887 ASN Chi-restraints excluded: chain H residue 1888 LEU Chi-restraints excluded: chain H residue 1889 PRO Chi-restraints excluded: chain H residue 1910 ARG Chi-restraints excluded: chain H residue 1915 SER Chi-restraints excluded: chain H residue 1916 GLN Chi-restraints excluded: chain H residue 1922 THR Chi-restraints excluded: chain H residue 1926 ILE Chi-restraints excluded: chain H residue 1928 GLU Chi-restraints excluded: chain H residue 1940 THR Chi-restraints excluded: chain H residue 1942 PHE Chi-restraints excluded: chain H residue 1944 GLN Chi-restraints excluded: chain H residue 1945 THR Chi-restraints excluded: chain H residue 1946 LEU Chi-restraints excluded: chain H residue 1950 MET Chi-restraints excluded: chain H residue 1954 LYS Chi-restraints excluded: chain H residue 1959 THR Chi-restraints excluded: chain H residue 1964 ASP Chi-restraints excluded: chain H residue 1966 LYS Chi-restraints excluded: chain H residue 1968 THR Chi-restraints excluded: chain H residue 1972 ARG Chi-restraints excluded: chain H residue 1973 HIS Chi-restraints excluded: chain H residue 1974 THR Chi-restraints excluded: chain H residue 1976 MET Chi-restraints excluded: chain H residue 1978 VAL Chi-restraints excluded: chain H residue 1981 ARG Chi-restraints excluded: chain H residue 1983 SER Chi-restraints excluded: chain H residue 1984 LEU Chi-restraints excluded: chain H residue 1989 LYS Chi-restraints excluded: chain H residue 1990 CYS Chi-restraints excluded: chain H residue 1991 SER Chi-restraints excluded: chain H residue 1994 LEU Chi-restraints excluded: chain H residue 1998 SER Chi-restraints excluded: chain H residue 1999 ILE Chi-restraints excluded: chain H residue 2001 GLN Chi-restraints excluded: chain H residue 2006 VAL Chi-restraints excluded: chain H residue 2017 ASP Chi-restraints excluded: chain H residue 2023 THR Chi-restraints excluded: chain H residue 2026 SER Chi-restraints excluded: chain H residue 2030 LYS Chi-restraints excluded: chain H residue 2031 ASN Chi-restraints excluded: chain H residue 2032 ILE Chi-restraints excluded: chain H residue 2041 VAL Chi-restraints excluded: chain H residue 2042 VAL Chi-restraints excluded: chain H residue 2043 SER Chi-restraints excluded: chain H residue 2045 ILE Chi-restraints excluded: chain H residue 2047 LYS Chi-restraints excluded: chain H residue 2048 LEU Chi-restraints excluded: chain H residue 2050 SER Chi-restraints excluded: chain H residue 2052 THR Chi-restraints excluded: chain H residue 2060 SER Chi-restraints excluded: chain H residue 2061 ARG Chi-restraints excluded: chain H residue 2064 LYS Chi-restraints excluded: chain H residue 2068 MET Chi-restraints excluded: chain H residue 2072 ASP Chi-restraints excluded: chain H residue 2073 LEU Chi-restraints excluded: chain H residue 2081 ILE Chi-restraints excluded: chain H residue 2100 GLN Chi-restraints excluded: chain H residue 2102 LYS Chi-restraints excluded: chain H residue 2106 VAL Chi-restraints excluded: chain H residue 2107 LYS Chi-restraints excluded: chain H residue 2108 TRP Chi-restraints excluded: chain H residue 2109 SER Chi-restraints excluded: chain H residue 2110 SER Chi-restraints excluded: chain H residue 2112 SER Chi-restraints excluded: chain H residue 2114 LEU Chi-restraints excluded: chain H residue 2124 ILE Chi-restraints excluded: chain H residue 2129 ASP Chi-restraints excluded: chain H residue 2132 VAL Chi-restraints excluded: chain H residue 2135 HIS Chi-restraints excluded: chain H residue 2136 GLU Chi-restraints excluded: chain H residue 2149 LEU Chi-restraints excluded: chain H residue 2155 LYS Chi-restraints excluded: chain H residue 2156 LEU Chi-restraints excluded: chain H residue 2157 ARG Chi-restraints excluded: chain H residue 2202 ARG Chi-restraints excluded: chain H residue 2204 LEU Chi-restraints excluded: chain H residue 2205 LEU Chi-restraints excluded: chain H residue 2208 ASN Chi-restraints excluded: chain H residue 2213 VAL Chi-restraints excluded: chain H residue 2215 LYS Chi-restraints excluded: chain H residue 2246 ILE Chi-restraints excluded: chain H residue 2247 ILE Chi-restraints excluded: chain H residue 2251 CYS Chi-restraints excluded: chain H residue 2253 LEU Chi-restraints excluded: chain H residue 2263 ILE Chi-restraints excluded: chain H residue 2265 GLN Chi-restraints excluded: chain H residue 2268 TYR Chi-restraints excluded: chain H residue 2269 LYS Chi-restraints excluded: chain H residue 2284 ASN Chi-restraints excluded: chain H residue 2285 GLN Chi-restraints excluded: chain H residue 2297 PHE Chi-restraints excluded: chain H residue 2298 GLN Chi-restraints excluded: chain H residue 2302 GLN Chi-restraints excluded: chain H residue 2314 TYR Chi-restraints excluded: chain H residue 2317 LEU Chi-restraints excluded: chain H residue 2318 TYR Chi-restraints excluded: chain H residue 2324 LEU Chi-restraints excluded: chain H residue 2339 LYS Chi-restraints excluded: chain H residue 2341 GLN Chi-restraints excluded: chain H residue 2343 VAL Chi-restraints excluded: chain H residue 2344 LYS Chi-restraints excluded: chain H residue 2345 LYS Chi-restraints excluded: chain H residue 2346 ILE Chi-restraints excluded: chain H residue 2355 ARG Chi-restraints excluded: chain H residue 2360 LYS Chi-restraints excluded: chain H residue 2361 LYS Chi-restraints excluded: chain H residue 2363 LEU Chi-restraints excluded: chain H residue 2367 GLN Chi-restraints excluded: chain H residue 2385 THR Chi-restraints excluded: chain H residue 2390 LEU Chi-restraints excluded: chain H residue 2395 ILE Chi-restraints excluded: chain H residue 2397 GLN Chi-restraints excluded: chain H residue 2400 LEU Chi-restraints excluded: chain H residue 2401 LYS Chi-restraints excluded: chain H residue 2402 GLN Chi-restraints excluded: chain H residue 2404 ASN Chi-restraints excluded: chain H residue 2406 GLU Chi-restraints excluded: chain H residue 2411 PRO Chi-restraints excluded: chain H residue 2422 ASP Chi-restraints excluded: chain H residue 2425 LYS Chi-restraints excluded: chain H residue 2427 ARG Chi-restraints excluded: chain H residue 2432 SER Chi-restraints excluded: chain H residue 2435 GLU Chi-restraints excluded: chain H residue 2442 THR Chi-restraints excluded: chain H residue 2449 ILE Chi-restraints excluded: chain H residue 2451 THR Chi-restraints excluded: chain H residue 2452 PHE Chi-restraints excluded: chain H residue 2453 ASN Chi-restraints excluded: chain H residue 2454 ILE Chi-restraints excluded: chain H residue 2455 SER Chi-restraints excluded: chain H residue 2458 THR Chi-restraints excluded: chain H residue 2470 ASP Chi-restraints excluded: chain H residue 2471 LEU Chi-restraints excluded: chain H residue 2474 ASP Chi-restraints excluded: chain H residue 2481 PHE Chi-restraints excluded: chain H residue 2487 VAL Chi-restraints excluded: chain H residue 2494 LEU Chi-restraints excluded: chain H residue 2512 LYS Chi-restraints excluded: chain H residue 2518 PHE Chi-restraints excluded: chain H residue 2519 VAL Chi-restraints excluded: chain H residue 2523 THR Chi-restraints excluded: chain H residue 2529 LEU Chi-restraints excluded: chain H residue 2531 LYS Chi-restraints excluded: chain H residue 2532 LEU Chi-restraints excluded: chain H residue 2533 HIS Chi-restraints excluded: chain H residue 2535 ASN Chi-restraints excluded: chain H residue 2536 ASP Chi-restraints excluded: chain H residue 2542 GLN Chi-restraints excluded: chain H residue 2545 LYS Chi-restraints excluded: chain H residue 2547 MET Chi-restraints excluded: chain H residue 2554 SER Chi-restraints excluded: chain H residue 2555 ASN Chi-restraints excluded: chain H residue 2560 LYS Chi-restraints excluded: chain H residue 2563 LEU Chi-restraints excluded: chain H residue 2564 LYS Chi-restraints excluded: chain H residue 2565 ILE Chi-restraints excluded: chain H residue 2568 GLU Chi-restraints excluded: chain H residue 2579 ASP Chi-restraints excluded: chain H residue 2591 LYS Chi-restraints excluded: chain H residue 2602 SER Chi-restraints excluded: chain H residue 2606 TYR Chi-restraints excluded: chain H residue 2615 LEU Chi-restraints excluded: chain H residue 2617 ASN Chi-restraints excluded: chain H residue 2628 ILE Chi-restraints excluded: chain H residue 2630 ILE Chi-restraints excluded: chain H residue 2631 ASP Chi-restraints excluded: chain H residue 2644 ILE Chi-restraints excluded: chain H residue 2650 PHE Chi-restraints excluded: chain H residue 2653 THR Chi-restraints excluded: chain H residue 2662 VAL Chi-restraints excluded: chain H residue 2663 THR Chi-restraints excluded: chain H residue 2665 VAL Chi-restraints excluded: chain H residue 2666 ASP Chi-restraints excluded: chain H residue 2674 GLU Chi-restraints excluded: chain H residue 2676 VAL Chi-restraints excluded: chain H residue 2680 LEU Chi-restraints excluded: chain H residue 2681 ARG Chi-restraints excluded: chain H residue 2684 TYR Chi-restraints excluded: chain H residue 2688 MET Chi-restraints excluded: chain H residue 2695 LYS Chi-restraints excluded: chain H residue 2701 SER Chi-restraints excluded: chain H residue 2709 LYS Chi-restraints excluded: chain H residue 2712 HIS Chi-restraints excluded: chain H residue 2713 LEU Chi-restraints excluded: chain H residue 2738 ASN Chi-restraints excluded: chain H residue 2739 GLN Chi-restraints excluded: chain H residue 2742 TYR Chi-restraints excluded: chain H residue 2743 ARG Chi-restraints excluded: chain H residue 2748 VAL Chi-restraints excluded: chain H residue 2750 GLU Chi-restraints excluded: chain H residue 2753 MET Chi-restraints excluded: chain H residue 2762 SER Chi-restraints excluded: chain H residue 2763 VAL Chi-restraints excluded: chain H residue 2766 LEU Chi-restraints excluded: chain H residue 2771 THR Chi-restraints excluded: chain H residue 2778 VAL Chi-restraints excluded: chain H residue 2779 ILE Chi-restraints excluded: chain H residue 2783 TRP Chi-restraints excluded: chain H residue 2784 SER Chi-restraints excluded: chain H residue 2786 PHE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 8.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F1145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1860 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2076 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2397 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2434 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2468 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2485 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2496 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2526 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2575 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2616 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1860 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2076 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2397 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2453 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2485 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2575 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2616 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8713 moved from start: 1.1270 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.042 0.512 34164 Z= 2.718 Angle : 2.871 38.775 46840 Z= 1.484 Chirality : 0.107 0.858 5844 Planarity : 0.019 0.161 6088 Dihedral : 13.871 81.382 5398 Min Nonbonded Distance : 1.525 Molprobity Statistics. All-atom Clashscore : 188.56 Ramachandran Plot: Outliers : 2.54 % Allowed : 53.48 % Favored : 43.98 % Rotamer: Outliers : 34.65 % Allowed : 24.78 % Favored : 40.58 % Cbeta Deviations : 0.90 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.09 % Twisted General : 5.22 % 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: -7.97 (0.08), residues: 3506 helix: -4.93 (0.05), residues: 2044 sheet: -4.12 (0.60), residues: 52 loop : -5.82 (0.11), residues: 1410 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.119 0.010 TRP H1805 HIS 0.033 0.008 HIS F1476 PHE 0.111 0.010 PHE H1780 TYR 0.076 0.009 TYR F1257 ARG 0.040 0.003 ARG H2389 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 861 residues out of total 3226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 783 poor density : 78 time to evaluate : 3.189 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: F 1212 MET cc_start: 0.9389 (mtm) cc_final: 0.9119 (mtt) REVERT: F 1704 MET cc_start: 0.9472 (tpp) cc_final: 0.8982 (tpp) REVERT: F 1707 ASN cc_start: 0.9786 (OUTLIER) cc_final: 0.9393 (m110) REVERT: F 1910 ARG cc_start: 0.9237 (OUTLIER) cc_final: 0.9009 (ptm160) REVERT: F 1916 GLN cc_start: 0.9651 (OUTLIER) cc_final: 0.9340 (pp30) REVERT: F 1920 MET cc_start: 0.9732 (mpp) cc_final: 0.9344 (mpp) REVERT: F 2061 ARG cc_start: 0.9389 (OUTLIER) cc_final: 0.9018 (mmp80) REVERT: F 2100 GLN cc_start: 0.9572 (OUTLIER) cc_final: 0.9202 (pt0) REVERT: F 2107 LYS cc_start: 0.9760 (OUTLIER) cc_final: 0.9542 (ttpp) REVERT: F 2297 PHE cc_start: 0.9292 (OUTLIER) cc_final: 0.9030 (t80) REVERT: F 2298 GLN cc_start: 0.8739 (OUTLIER) cc_final: 0.7934 (tp-100) REVERT: F 2302 GLN cc_start: 0.9414 (OUTLIER) cc_final: 0.9117 (mp10) REVERT: F 2361 LYS cc_start: 0.9431 (OUTLIER) cc_final: 0.9078 (tptp) REVERT: F 2481 PHE cc_start: 0.8699 (OUTLIER) cc_final: 0.8188 (t80) REVERT: F 2591 LYS cc_start: 0.9489 (OUTLIER) cc_final: 0.9248 (ttpt) REVERT: F 2606 TYR cc_start: 0.8938 (OUTLIER) cc_final: 0.8676 (t80) REVERT: F 2615 LEU cc_start: 0.9505 (OUTLIER) cc_final: 0.9295 (mt) REVERT: F 2695 LYS cc_start: 0.9396 (OUTLIER) cc_final: 0.9110 (ptpp) REVERT: F 2752 LEU cc_start: 0.9496 (OUTLIER) cc_final: 0.9192 (tp) REVERT: F 2786 PHE cc_start: 0.8851 (OUTLIER) cc_final: 0.8272 (p90) REVERT: H 1212 MET cc_start: 0.9398 (mtm) cc_final: 0.9132 (mtt) REVERT: H 1535 ARG cc_start: 0.9701 (OUTLIER) cc_final: 0.9401 (mmm-85) REVERT: H 1704 MET cc_start: 0.9472 (tpp) cc_final: 0.8977 (tpp) REVERT: H 1707 ASN cc_start: 0.9785 (OUTLIER) cc_final: 0.9403 (m110) REVERT: H 1769 GLN cc_start: 0.9518 (OUTLIER) cc_final: 0.9315 (tm130) REVERT: H 1910 ARG cc_start: 0.9236 (OUTLIER) cc_final: 0.9013 (ptm160) REVERT: H 1916 GLN cc_start: 0.9652 (OUTLIER) cc_final: 0.9346 (pp30) REVERT: H 1920 MET cc_start: 0.9720 (mpp) cc_final: 0.9360 (mpp) REVERT: H 2061 ARG cc_start: 0.9382 (OUTLIER) cc_final: 0.9015 (mmp80) REVERT: H 2100 GLN cc_start: 0.9569 (OUTLIER) cc_final: 0.9272 (pt0) REVERT: H 2297 PHE cc_start: 0.9286 (OUTLIER) cc_final: 0.9028 (t80) REVERT: H 2298 GLN cc_start: 0.8753 (OUTLIER) cc_final: 0.8082 (tp-100) REVERT: H 2361 LYS cc_start: 0.9416 (OUTLIER) cc_final: 0.9187 (tptp) REVERT: H 2481 PHE cc_start: 0.8684 (OUTLIER) cc_final: 0.8266 (t80) REVERT: H 2591 LYS cc_start: 0.9486 (OUTLIER) cc_final: 0.9225 (ttpt) REVERT: H 2606 TYR cc_start: 0.8941 (OUTLIER) cc_final: 0.8667 (t80) REVERT: H 2615 LEU cc_start: 0.9523 (OUTLIER) cc_final: 0.9314 (mt) REVERT: H 2695 LYS cc_start: 0.9387 (OUTLIER) cc_final: 0.9119 (ptpp) REVERT: H 2786 PHE cc_start: 0.8794 (OUTLIER) cc_final: 0.8212 (p90) outliers start: 783 outliers final: 675 residues processed: 840 average time/residue: 0.4690 time to fit residues: 629.0285 Evaluate side-chains 786 residues out of total 3226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 708 poor density : 78 time to evaluate : 3.811 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 971 ARG Chi-restraints excluded: chain F residue 997 MET Chi-restraints excluded: chain F residue 1010 LYS Chi-restraints excluded: chain F residue 1053 PHE Chi-restraints excluded: chain F residue 1072 GLN Chi-restraints excluded: chain F residue 1083 ARG Chi-restraints excluded: chain F residue 1086 ASN Chi-restraints excluded: chain F residue 1131 LEU Chi-restraints excluded: chain F residue 1133 ARG Chi-restraints excluded: chain F residue 1136 VAL Chi-restraints excluded: chain F residue 1139 SER Chi-restraints excluded: chain F residue 1147 PHE Chi-restraints excluded: chain F residue 1151 TRP Chi-restraints excluded: chain F residue 1169 ASP Chi-restraints excluded: chain F residue 1172 TYR Chi-restraints excluded: chain F residue 1174 LEU Chi-restraints excluded: chain F residue 1175 CYS Chi-restraints excluded: chain F residue 1180 PHE Chi-restraints excluded: chain F residue 1181 ILE Chi-restraints excluded: chain F residue 1192 ILE Chi-restraints excluded: chain F residue 1195 GLN Chi-restraints excluded: chain F residue 1197 SER Chi-restraints excluded: chain F residue 1200 THR Chi-restraints excluded: chain F residue 1208 TYR Chi-restraints excluded: chain F residue 1215 TRP Chi-restraints excluded: chain F residue 1216 ILE Chi-restraints excluded: chain F residue 1244 TYR Chi-restraints excluded: chain F residue 1259 LEU Chi-restraints excluded: chain F residue 1260 HIS Chi-restraints excluded: chain F residue 1261 ILE Chi-restraints excluded: chain F residue 1284 PHE Chi-restraints excluded: chain F residue 1287 LEU Chi-restraints excluded: chain F residue 1288 PHE Chi-restraints excluded: chain F residue 1289 LEU Chi-restraints excluded: chain F residue 1291 VAL Chi-restraints excluded: chain F residue 1295 LEU Chi-restraints excluded: chain F residue 1300 THR Chi-restraints excluded: chain F residue 1306 ARG Chi-restraints excluded: chain F residue 1314 LEU Chi-restraints excluded: chain F residue 1318 TYR Chi-restraints excluded: chain F residue 1323 VAL Chi-restraints excluded: chain F residue 1328 LEU Chi-restraints excluded: chain F residue 1332 ILE Chi-restraints excluded: chain F residue 1336 SER Chi-restraints excluded: chain F residue 1337 LYS Chi-restraints excluded: chain F residue 1339 LEU Chi-restraints excluded: chain F residue 1340 ILE Chi-restraints excluded: chain F residue 1344 ILE Chi-restraints excluded: chain F residue 1351 ILE Chi-restraints excluded: chain F residue 1353 SER Chi-restraints excluded: chain F residue 1355 LEU Chi-restraints excluded: chain F residue 1356 LEU Chi-restraints excluded: chain F residue 1357 ASN Chi-restraints excluded: chain F residue 1366 ILE Chi-restraints excluded: chain F residue 1369 SER Chi-restraints excluded: chain F residue 1370 LEU Chi-restraints excluded: chain F residue 1372 ASN Chi-restraints excluded: chain F residue 1375 CYS Chi-restraints excluded: chain F residue 1388 SER Chi-restraints excluded: chain F residue 1391 PHE Chi-restraints excluded: chain F residue 1395 ILE Chi-restraints excluded: chain F residue 1397 LEU Chi-restraints excluded: chain F residue 1398 LEU Chi-restraints excluded: chain F residue 1403 LEU Chi-restraints excluded: chain F residue 1406 ILE Chi-restraints excluded: chain F residue 1408 THR Chi-restraints excluded: chain F residue 1413 LEU Chi-restraints excluded: chain F residue 1417 PHE Chi-restraints excluded: chain F residue 1421 VAL Chi-restraints excluded: chain F residue 1424 ASP Chi-restraints excluded: chain F residue 1431 LEU Chi-restraints excluded: chain F residue 1444 LEU Chi-restraints excluded: chain F residue 1446 SER Chi-restraints excluded: chain F residue 1450 SER Chi-restraints excluded: chain F residue 1459 LYS Chi-restraints excluded: chain F residue 1460 ILE Chi-restraints excluded: chain F residue 1471 ASN Chi-restraints excluded: chain F residue 1472 ILE Chi-restraints excluded: chain F residue 1474 LYS Chi-restraints excluded: chain F residue 1493 LEU Chi-restraints excluded: chain F residue 1496 ARG Chi-restraints excluded: chain F residue 1498 LEU Chi-restraints excluded: chain F residue 1502 VAL Chi-restraints excluded: chain F residue 1503 GLN Chi-restraints excluded: chain F residue 1518 ASN Chi-restraints excluded: chain F residue 1520 GLU Chi-restraints excluded: chain F residue 1521 MET Chi-restraints excluded: chain F residue 1527 GLU Chi-restraints excluded: chain F residue 1528 GLN Chi-restraints excluded: chain F residue 1533 TYR Chi-restraints excluded: chain F residue 1537 SER Chi-restraints excluded: chain F residue 1539 PHE Chi-restraints excluded: chain F residue 1540 ASN Chi-restraints excluded: chain F residue 1541 LYS Chi-restraints excluded: chain F residue 1551 VAL Chi-restraints excluded: chain F residue 1557 CYS Chi-restraints excluded: chain F residue 1563 VAL Chi-restraints excluded: chain F residue 1565 TYR Chi-restraints excluded: chain F residue 1576 PHE Chi-restraints excluded: chain F residue 1611 PHE Chi-restraints excluded: chain F residue 1613 CYS Chi-restraints excluded: chain F residue 1614 ASP Chi-restraints excluded: chain F residue 1615 THR Chi-restraints excluded: chain F residue 1617 LEU Chi-restraints excluded: chain F residue 1623 TYR Chi-restraints excluded: chain F residue 1624 ASN Chi-restraints excluded: chain F residue 1630 PHE Chi-restraints excluded: chain F residue 1632 ARG Chi-restraints excluded: chain F residue 1633 SER Chi-restraints excluded: chain F residue 1635 ILE Chi-restraints excluded: chain F residue 1648 LEU Chi-restraints excluded: chain F residue 1659 CYS Chi-restraints excluded: chain F residue 1660 GLU Chi-restraints excluded: chain F residue 1663 LEU Chi-restraints excluded: chain F residue 1666 LEU Chi-restraints excluded: chain F residue 1673 TYR Chi-restraints excluded: chain F residue 1685 ILE Chi-restraints excluded: chain F residue 1691 MET Chi-restraints excluded: chain F residue 1694 HIS Chi-restraints excluded: chain F residue 1695 VAL Chi-restraints excluded: chain F residue 1707 ASN Chi-restraints excluded: chain F residue 1708 VAL Chi-restraints excluded: chain F residue 1711 MET Chi-restraints excluded: chain F residue 1718 CYS Chi-restraints excluded: chain F residue 1724 LEU Chi-restraints excluded: chain F residue 1726 ILE Chi-restraints excluded: chain F residue 1728 SER Chi-restraints excluded: chain F residue 1729 SER Chi-restraints excluded: chain F residue 1730 LEU Chi-restraints excluded: chain F residue 1732 LEU Chi-restraints excluded: chain F residue 1735 ILE Chi-restraints excluded: chain F residue 1740 LEU Chi-restraints excluded: chain F residue 1741 LYS Chi-restraints excluded: chain F residue 1746 LYS Chi-restraints excluded: chain F residue 1755 MET Chi-restraints excluded: chain F residue 1756 ASN Chi-restraints excluded: chain F residue 1767 THR Chi-restraints excluded: chain F residue 1770 LYS Chi-restraints excluded: chain F residue 1771 ILE Chi-restraints excluded: chain F residue 1776 ASN Chi-restraints excluded: chain F residue 1780 PHE Chi-restraints excluded: chain F residue 1789 SER Chi-restraints excluded: chain F residue 1795 ASN Chi-restraints excluded: chain F residue 1796 SER Chi-restraints excluded: chain F residue 1798 ASN Chi-restraints excluded: chain F residue 1804 THR Chi-restraints excluded: chain F residue 1805 TRP Chi-restraints excluded: chain F residue 1807 ARG Chi-restraints excluded: chain F residue 1812 ASN Chi-restraints excluded: chain F residue 1815 PHE Chi-restraints excluded: chain F residue 1821 THR Chi-restraints excluded: chain F residue 1837 SER Chi-restraints excluded: chain F residue 1843 THR Chi-restraints excluded: chain F residue 1847 GLU Chi-restraints excluded: chain F residue 1856 VAL Chi-restraints excluded: chain F residue 1865 ASP Chi-restraints excluded: chain F residue 1870 THR Chi-restraints excluded: chain F residue 1876 SER Chi-restraints excluded: chain F residue 1887 ASN Chi-restraints excluded: chain F residue 1888 LEU Chi-restraints excluded: chain F residue 1910 ARG Chi-restraints excluded: chain F residue 1915 SER Chi-restraints excluded: chain F residue 1916 GLN Chi-restraints excluded: chain F residue 1922 THR Chi-restraints excluded: chain F residue 1926 ILE Chi-restraints excluded: chain F residue 1928 GLU Chi-restraints excluded: chain F residue 1940 THR Chi-restraints excluded: chain F residue 1942 PHE Chi-restraints excluded: chain F residue 1944 GLN Chi-restraints excluded: chain F residue 1945 THR Chi-restraints excluded: chain F residue 1946 LEU Chi-restraints excluded: chain F residue 1950 MET Chi-restraints excluded: chain F residue 1954 LYS Chi-restraints excluded: chain F residue 1959 THR Chi-restraints excluded: chain F residue 1964 ASP Chi-restraints excluded: chain F residue 1966 LYS Chi-restraints excluded: chain F residue 1968 THR Chi-restraints excluded: chain F residue 1972 ARG Chi-restraints excluded: chain F residue 1973 HIS Chi-restraints excluded: chain F residue 1974 THR Chi-restraints excluded: chain F residue 1976 MET Chi-restraints excluded: chain F residue 1978 VAL Chi-restraints excluded: chain F residue 1981 ARG Chi-restraints excluded: chain F residue 1983 SER Chi-restraints excluded: chain F residue 1984 LEU Chi-restraints excluded: chain F residue 1989 LYS Chi-restraints excluded: chain F residue 1990 CYS Chi-restraints excluded: chain F residue 1991 SER Chi-restraints excluded: chain F residue 1994 LEU Chi-restraints excluded: chain F residue 1998 SER Chi-restraints excluded: chain F residue 1999 ILE Chi-restraints excluded: chain F residue 2001 GLN Chi-restraints excluded: chain F residue 2006 VAL Chi-restraints excluded: chain F residue 2017 ASP Chi-restraints excluded: chain F residue 2023 THR Chi-restraints excluded: chain F residue 2026 SER Chi-restraints excluded: chain F residue 2030 LYS Chi-restraints excluded: chain F residue 2031 ASN Chi-restraints excluded: chain F residue 2032 ILE Chi-restraints excluded: chain F residue 2041 VAL Chi-restraints excluded: chain F residue 2042 VAL Chi-restraints excluded: chain F residue 2043 SER Chi-restraints excluded: chain F residue 2045 ILE Chi-restraints excluded: chain F residue 2047 LYS Chi-restraints excluded: chain F residue 2048 LEU Chi-restraints excluded: chain F residue 2050 SER Chi-restraints excluded: chain F residue 2052 THR Chi-restraints excluded: chain F residue 2060 SER Chi-restraints excluded: chain F residue 2061 ARG Chi-restraints excluded: chain F residue 2064 LYS Chi-restraints excluded: chain F residue 2072 ASP Chi-restraints excluded: chain F residue 2073 LEU Chi-restraints excluded: chain F residue 2081 ILE Chi-restraints excluded: chain F residue 2100 GLN Chi-restraints excluded: chain F residue 2102 LYS Chi-restraints excluded: chain F residue 2107 LYS Chi-restraints excluded: chain F residue 2108 TRP Chi-restraints excluded: chain F residue 2109 SER Chi-restraints excluded: chain F residue 2110 SER Chi-restraints excluded: chain F residue 2112 SER Chi-restraints excluded: chain F residue 2114 LEU Chi-restraints excluded: chain F residue 2124 ILE Chi-restraints excluded: chain F residue 2129 ASP Chi-restraints excluded: chain F residue 2132 VAL Chi-restraints excluded: chain F residue 2135 HIS Chi-restraints excluded: chain F residue 2136 GLU Chi-restraints excluded: chain F residue 2155 LYS Chi-restraints excluded: chain F residue 2156 LEU Chi-restraints excluded: chain F residue 2157 ARG Chi-restraints excluded: chain F residue 2166 GLU Chi-restraints excluded: chain F residue 2168 ARG Chi-restraints excluded: chain F residue 2202 ARG Chi-restraints excluded: chain F residue 2204 LEU Chi-restraints excluded: chain F residue 2205 LEU Chi-restraints excluded: chain F residue 2208 ASN Chi-restraints excluded: chain F residue 2213 VAL Chi-restraints excluded: chain F residue 2215 LYS Chi-restraints excluded: chain F residue 2240 ASN Chi-restraints excluded: chain F residue 2246 ILE Chi-restraints excluded: chain F residue 2247 ILE Chi-restraints excluded: chain F residue 2251 CYS Chi-restraints excluded: chain F residue 2253 LEU Chi-restraints excluded: chain F residue 2263 ILE Chi-restraints excluded: chain F residue 2265 GLN Chi-restraints excluded: chain F residue 2268 TYR Chi-restraints excluded: chain F residue 2279 PHE Chi-restraints excluded: chain F residue 2284 ASN Chi-restraints excluded: chain F residue 2285 GLN Chi-restraints excluded: chain F residue 2297 PHE Chi-restraints excluded: chain F residue 2298 GLN Chi-restraints excluded: chain F residue 2302 GLN Chi-restraints excluded: chain F residue 2314 TYR Chi-restraints excluded: chain F residue 2317 LEU Chi-restraints excluded: chain F residue 2318 TYR Chi-restraints excluded: chain F residue 2339 LYS Chi-restraints excluded: chain F residue 2341 GLN Chi-restraints excluded: chain F residue 2343 VAL Chi-restraints excluded: chain F residue 2344 LYS Chi-restraints excluded: chain F residue 2345 LYS Chi-restraints excluded: chain F residue 2346 ILE Chi-restraints excluded: chain F residue 2355 ARG Chi-restraints excluded: chain F residue 2360 LYS Chi-restraints excluded: chain F residue 2361 LYS Chi-restraints excluded: chain F residue 2363 LEU Chi-restraints excluded: chain F residue 2367 GLN Chi-restraints excluded: chain F residue 2385 THR Chi-restraints excluded: chain F residue 2390 LEU Chi-restraints excluded: chain F residue 2395 ILE Chi-restraints excluded: chain F residue 2397 GLN Chi-restraints excluded: chain F residue 2400 LEU Chi-restraints excluded: chain F residue 2401 LYS Chi-restraints excluded: chain F residue 2402 GLN Chi-restraints excluded: chain F residue 2404 ASN Chi-restraints excluded: chain F residue 2406 GLU Chi-restraints excluded: chain F residue 2422 ASP Chi-restraints excluded: chain F residue 2425 LYS Chi-restraints excluded: chain F residue 2427 ARG Chi-restraints excluded: chain F residue 2432 SER Chi-restraints excluded: chain F residue 2435 GLU Chi-restraints excluded: chain F residue 2442 THR Chi-restraints excluded: chain F residue 2449 ILE Chi-restraints excluded: chain F residue 2451 THR Chi-restraints excluded: chain F residue 2452 PHE Chi-restraints excluded: chain F residue 2453 ASN Chi-restraints excluded: chain F residue 2454 ILE Chi-restraints excluded: chain F residue 2458 THR Chi-restraints excluded: chain F residue 2464 MET Chi-restraints excluded: chain F residue 2471 LEU Chi-restraints excluded: chain F residue 2474 ASP Chi-restraints excluded: chain F residue 2481 PHE Chi-restraints excluded: chain F residue 2487 VAL Chi-restraints excluded: chain F residue 2494 LEU Chi-restraints excluded: chain F residue 2501 ILE Chi-restraints excluded: chain F residue 2503 THR Chi-restraints excluded: chain F residue 2512 LYS Chi-restraints excluded: chain F residue 2518 PHE Chi-restraints excluded: chain F residue 2519 VAL Chi-restraints excluded: chain F residue 2523 THR Chi-restraints excluded: chain F residue 2531 LYS Chi-restraints excluded: chain F residue 2532 LEU Chi-restraints excluded: chain F residue 2533 HIS Chi-restraints excluded: chain F residue 2535 ASN Chi-restraints excluded: chain F residue 2536 ASP Chi-restraints excluded: chain F residue 2537 LYS Chi-restraints excluded: chain F residue 2540 PHE Chi-restraints excluded: chain F residue 2542 GLN Chi-restraints excluded: chain F residue 2545 LYS Chi-restraints excluded: chain F residue 2554 SER Chi-restraints excluded: chain F residue 2555 ASN Chi-restraints excluded: chain F residue 2558 ARG Chi-restraints excluded: chain F residue 2560 LYS Chi-restraints excluded: chain F residue 2563 LEU Chi-restraints excluded: chain F residue 2564 LYS Chi-restraints excluded: chain F residue 2565 ILE Chi-restraints excluded: chain F residue 2568 GLU Chi-restraints excluded: chain F residue 2579 ASP Chi-restraints excluded: chain F residue 2591 LYS Chi-restraints excluded: chain F residue 2602 SER Chi-restraints excluded: chain F residue 2606 TYR Chi-restraints excluded: chain F residue 2615 LEU Chi-restraints excluded: chain F residue 2617 ASN Chi-restraints excluded: chain F residue 2630 ILE Chi-restraints excluded: chain F residue 2631 ASP Chi-restraints excluded: chain F residue 2644 ILE Chi-restraints excluded: chain F residue 2650 PHE Chi-restraints excluded: chain F residue 2653 THR Chi-restraints excluded: chain F residue 2662 VAL Chi-restraints excluded: chain F residue 2665 VAL Chi-restraints excluded: chain F residue 2666 ASP Chi-restraints excluded: chain F residue 2674 GLU Chi-restraints excluded: chain F residue 2676 VAL Chi-restraints excluded: chain F residue 2680 LEU Chi-restraints excluded: chain F residue 2681 ARG Chi-restraints excluded: chain F residue 2684 TYR Chi-restraints excluded: chain F residue 2688 MET Chi-restraints excluded: chain F residue 2695 LYS Chi-restraints excluded: chain F residue 2699 LEU Chi-restraints excluded: chain F residue 2701 SER Chi-restraints excluded: chain F residue 2709 LYS Chi-restraints excluded: chain F residue 2712 HIS Chi-restraints excluded: chain F residue 2738 ASN Chi-restraints excluded: chain F residue 2739 GLN Chi-restraints excluded: chain F residue 2742 TYR Chi-restraints excluded: chain F residue 2743 ARG Chi-restraints excluded: chain F residue 2748 VAL Chi-restraints excluded: chain F residue 2750 GLU Chi-restraints excluded: chain F residue 2752 LEU Chi-restraints excluded: chain F residue 2753 MET Chi-restraints excluded: chain F residue 2762 SER Chi-restraints excluded: chain F residue 2763 VAL Chi-restraints excluded: chain F residue 2766 LEU Chi-restraints excluded: chain F residue 2771 THR Chi-restraints excluded: chain F residue 2778 VAL Chi-restraints excluded: chain F residue 2779 ILE Chi-restraints excluded: chain F residue 2783 TRP Chi-restraints excluded: chain F residue 2784 SER Chi-restraints excluded: chain F residue 2786 PHE Chi-restraints excluded: chain H residue 971 ARG Chi-restraints excluded: chain H residue 997 MET Chi-restraints excluded: chain H residue 1010 LYS Chi-restraints excluded: chain H residue 1027 GLN Chi-restraints excluded: chain H residue 1053 PHE Chi-restraints excluded: chain H residue 1072 GLN Chi-restraints excluded: chain H residue 1083 ARG Chi-restraints excluded: chain H residue 1086 ASN Chi-restraints excluded: chain H residue 1131 LEU Chi-restraints excluded: chain H residue 1133 ARG Chi-restraints excluded: chain H residue 1136 VAL Chi-restraints excluded: chain H residue 1139 SER Chi-restraints excluded: chain H residue 1147 PHE Chi-restraints excluded: chain H residue 1169 ASP Chi-restraints excluded: chain H residue 1172 TYR Chi-restraints excluded: chain H residue 1174 LEU Chi-restraints excluded: chain H residue 1175 CYS Chi-restraints excluded: chain H residue 1180 PHE Chi-restraints excluded: chain H residue 1181 ILE Chi-restraints excluded: chain H residue 1192 ILE Chi-restraints excluded: chain H residue 1195 GLN Chi-restraints excluded: chain H residue 1197 SER Chi-restraints excluded: chain H residue 1215 TRP Chi-restraints excluded: chain H residue 1216 ILE Chi-restraints excluded: chain H residue 1244 TYR Chi-restraints excluded: chain H residue 1259 LEU Chi-restraints excluded: chain H residue 1260 HIS Chi-restraints excluded: chain H residue 1261 ILE Chi-restraints excluded: chain H residue 1284 PHE Chi-restraints excluded: chain H residue 1286 LEU Chi-restraints excluded: chain H residue 1287 LEU Chi-restraints excluded: chain H residue 1288 PHE Chi-restraints excluded: chain H residue 1289 LEU Chi-restraints excluded: chain H residue 1291 VAL Chi-restraints excluded: chain H residue 1295 LEU Chi-restraints excluded: chain H residue 1300 THR Chi-restraints excluded: chain H residue 1306 ARG Chi-restraints excluded: chain H residue 1314 LEU Chi-restraints excluded: chain H residue 1318 TYR Chi-restraints excluded: chain H residue 1328 LEU Chi-restraints excluded: chain H residue 1332 ILE Chi-restraints excluded: chain H residue 1336 SER Chi-restraints excluded: chain H residue 1337 LYS Chi-restraints excluded: chain H residue 1339 LEU Chi-restraints excluded: chain H residue 1340 ILE Chi-restraints excluded: chain H residue 1344 ILE Chi-restraints excluded: chain H residue 1351 ILE Chi-restraints excluded: chain H residue 1353 SER Chi-restraints excluded: chain H residue 1355 LEU Chi-restraints excluded: chain H residue 1356 LEU Chi-restraints excluded: chain H residue 1357 ASN Chi-restraints excluded: chain H residue 1369 SER Chi-restraints excluded: chain H residue 1370 LEU Chi-restraints excluded: chain H residue 1372 ASN Chi-restraints excluded: chain H residue 1375 CYS Chi-restraints excluded: chain H residue 1376 LYS Chi-restraints excluded: chain H residue 1381 LEU Chi-restraints excluded: chain H residue 1384 ASN Chi-restraints excluded: chain H residue 1388 SER Chi-restraints excluded: chain H residue 1391 PHE Chi-restraints excluded: chain H residue 1395 ILE Chi-restraints excluded: chain H residue 1397 LEU Chi-restraints excluded: chain H residue 1398 LEU Chi-restraints excluded: chain H residue 1403 LEU Chi-restraints excluded: chain H residue 1406 ILE Chi-restraints excluded: chain H residue 1408 THR Chi-restraints excluded: chain H residue 1413 LEU Chi-restraints excluded: chain H residue 1417 PHE Chi-restraints excluded: chain H residue 1424 ASP Chi-restraints excluded: chain H residue 1431 LEU Chi-restraints excluded: chain H residue 1440 ASP Chi-restraints excluded: chain H residue 1444 LEU Chi-restraints excluded: chain H residue 1446 SER Chi-restraints excluded: chain H residue 1450 SER Chi-restraints excluded: chain H residue 1459 LYS Chi-restraints excluded: chain H residue 1460 ILE Chi-restraints excluded: chain H residue 1471 ASN Chi-restraints excluded: chain H residue 1472 ILE Chi-restraints excluded: chain H residue 1474 LYS Chi-restraints excluded: chain H residue 1493 LEU Chi-restraints excluded: chain H residue 1496 ARG Chi-restraints excluded: chain H residue 1498 LEU Chi-restraints excluded: chain H residue 1502 VAL Chi-restraints excluded: chain H residue 1503 GLN Chi-restraints excluded: chain H residue 1518 ASN Chi-restraints excluded: chain H residue 1520 GLU Chi-restraints excluded: chain H residue 1521 MET Chi-restraints excluded: chain H residue 1527 GLU Chi-restraints excluded: chain H residue 1533 TYR Chi-restraints excluded: chain H residue 1535 ARG Chi-restraints excluded: chain H residue 1537 SER Chi-restraints excluded: chain H residue 1539 PHE Chi-restraints excluded: chain H residue 1541 LYS Chi-restraints excluded: chain H residue 1551 VAL Chi-restraints excluded: chain H residue 1557 CYS Chi-restraints excluded: chain H residue 1563 VAL Chi-restraints excluded: chain H residue 1576 PHE Chi-restraints excluded: chain H residue 1613 CYS Chi-restraints excluded: chain H residue 1614 ASP Chi-restraints excluded: chain H residue 1615 THR Chi-restraints excluded: chain H residue 1617 LEU Chi-restraints excluded: chain H residue 1623 TYR Chi-restraints excluded: chain H residue 1624 ASN Chi-restraints excluded: chain H residue 1630 PHE Chi-restraints excluded: chain H residue 1632 ARG Chi-restraints excluded: chain H residue 1633 SER Chi-restraints excluded: chain H residue 1635 ILE Chi-restraints excluded: chain H residue 1648 LEU Chi-restraints excluded: chain H residue 1659 CYS Chi-restraints excluded: chain H residue 1660 GLU Chi-restraints excluded: chain H residue 1663 LEU Chi-restraints excluded: chain H residue 1666 LEU Chi-restraints excluded: chain H residue 1673 TYR Chi-restraints excluded: chain H residue 1685 ILE Chi-restraints excluded: chain H residue 1691 MET Chi-restraints excluded: chain H residue 1694 HIS Chi-restraints excluded: chain H residue 1695 VAL Chi-restraints excluded: chain H residue 1707 ASN Chi-restraints excluded: chain H residue 1708 VAL Chi-restraints excluded: chain H residue 1711 MET Chi-restraints excluded: chain H residue 1718 CYS Chi-restraints excluded: chain H residue 1724 LEU Chi-restraints excluded: chain H residue 1726 ILE Chi-restraints excluded: chain H residue 1729 SER Chi-restraints excluded: chain H residue 1730 LEU Chi-restraints excluded: chain H residue 1732 LEU Chi-restraints excluded: chain H residue 1735 ILE Chi-restraints excluded: chain H residue 1740 LEU Chi-restraints excluded: chain H residue 1741 LYS Chi-restraints excluded: chain H residue 1746 LYS Chi-restraints excluded: chain H residue 1755 MET Chi-restraints excluded: chain H residue 1756 ASN Chi-restraints excluded: chain H residue 1767 THR Chi-restraints excluded: chain H residue 1769 GLN Chi-restraints excluded: chain H residue 1770 LYS Chi-restraints excluded: chain H residue 1771 ILE Chi-restraints excluded: chain H residue 1776 ASN Chi-restraints excluded: chain H residue 1780 PHE Chi-restraints excluded: chain H residue 1789 SER Chi-restraints excluded: chain H residue 1795 ASN Chi-restraints excluded: chain H residue 1796 SER Chi-restraints excluded: chain H residue 1798 ASN Chi-restraints excluded: chain H residue 1800 ILE Chi-restraints excluded: chain H residue 1804 THR Chi-restraints excluded: chain H residue 1807 ARG Chi-restraints excluded: chain H residue 1815 PHE Chi-restraints excluded: chain H residue 1821 THR Chi-restraints excluded: chain H residue 1837 SER Chi-restraints excluded: chain H residue 1843 THR Chi-restraints excluded: chain H residue 1847 GLU Chi-restraints excluded: chain H residue 1856 VAL Chi-restraints excluded: chain H residue 1865 ASP Chi-restraints excluded: chain H residue 1870 THR Chi-restraints excluded: chain H residue 1876 SER Chi-restraints excluded: chain H residue 1887 ASN Chi-restraints excluded: chain H residue 1888 LEU Chi-restraints excluded: chain H residue 1892 VAL Chi-restraints excluded: chain H residue 1910 ARG Chi-restraints excluded: chain H residue 1915 SER Chi-restraints excluded: chain H residue 1916 GLN Chi-restraints excluded: chain H residue 1922 THR Chi-restraints excluded: chain H residue 1926 ILE Chi-restraints excluded: chain H residue 1928 GLU Chi-restraints excluded: chain H residue 1940 THR Chi-restraints excluded: chain H residue 1942 PHE Chi-restraints excluded: chain H residue 1944 GLN Chi-restraints excluded: chain H residue 1945 THR Chi-restraints excluded: chain H residue 1946 LEU Chi-restraints excluded: chain H residue 1950 MET Chi-restraints excluded: chain H residue 1954 LYS Chi-restraints excluded: chain H residue 1959 THR Chi-restraints excluded: chain H residue 1964 ASP Chi-restraints excluded: chain H residue 1966 LYS Chi-restraints excluded: chain H residue 1968 THR Chi-restraints excluded: chain H residue 1972 ARG Chi-restraints excluded: chain H residue 1973 HIS Chi-restraints excluded: chain H residue 1974 THR Chi-restraints excluded: chain H residue 1976 MET Chi-restraints excluded: chain H residue 1978 VAL Chi-restraints excluded: chain H residue 1981 ARG Chi-restraints excluded: chain H residue 1983 SER Chi-restraints excluded: chain H residue 1984 LEU Chi-restraints excluded: chain H residue 1989 LYS Chi-restraints excluded: chain H residue 1990 CYS Chi-restraints excluded: chain H residue 1991 SER Chi-restraints excluded: chain H residue 1994 LEU Chi-restraints excluded: chain H residue 1998 SER Chi-restraints excluded: chain H residue 1999 ILE Chi-restraints excluded: chain H residue 2001 GLN Chi-restraints excluded: chain H residue 2006 VAL Chi-restraints excluded: chain H residue 2017 ASP Chi-restraints excluded: chain H residue 2023 THR Chi-restraints excluded: chain H residue 2026 SER Chi-restraints excluded: chain H residue 2030 LYS Chi-restraints excluded: chain H residue 2031 ASN Chi-restraints excluded: chain H residue 2032 ILE Chi-restraints excluded: chain H residue 2041 VAL Chi-restraints excluded: chain H residue 2042 VAL Chi-restraints excluded: chain H residue 2043 SER Chi-restraints excluded: chain H residue 2045 ILE Chi-restraints excluded: chain H residue 2047 LYS Chi-restraints excluded: chain H residue 2048 LEU Chi-restraints excluded: chain H residue 2050 SER Chi-restraints excluded: chain H residue 2052 THR Chi-restraints excluded: chain H residue 2060 SER Chi-restraints excluded: chain H residue 2061 ARG Chi-restraints excluded: chain H residue 2064 LYS Chi-restraints excluded: chain H residue 2068 MET Chi-restraints excluded: chain H residue 2072 ASP Chi-restraints excluded: chain H residue 2073 LEU Chi-restraints excluded: chain H residue 2081 ILE Chi-restraints excluded: chain H residue 2100 GLN Chi-restraints excluded: chain H residue 2102 LYS Chi-restraints excluded: chain H residue 2104 ARG Chi-restraints excluded: chain H residue 2108 TRP Chi-restraints excluded: chain H residue 2109 SER Chi-restraints excluded: chain H residue 2110 SER Chi-restraints excluded: chain H residue 2112 SER Chi-restraints excluded: chain H residue 2114 LEU Chi-restraints excluded: chain H residue 2124 ILE Chi-restraints excluded: chain H residue 2129 ASP Chi-restraints excluded: chain H residue 2132 VAL Chi-restraints excluded: chain H residue 2135 HIS Chi-restraints excluded: chain H residue 2136 GLU Chi-restraints excluded: chain H residue 2149 LEU Chi-restraints excluded: chain H residue 2155 LYS Chi-restraints excluded: chain H residue 2156 LEU Chi-restraints excluded: chain H residue 2157 ARG Chi-restraints excluded: chain H residue 2166 GLU Chi-restraints excluded: chain H residue 2202 ARG Chi-restraints excluded: chain H residue 2204 LEU Chi-restraints excluded: chain H residue 2205 LEU Chi-restraints excluded: chain H residue 2208 ASN Chi-restraints excluded: chain H residue 2213 VAL Chi-restraints excluded: chain H residue 2215 LYS Chi-restraints excluded: chain H residue 2246 ILE Chi-restraints excluded: chain H residue 2247 ILE Chi-restraints excluded: chain H residue 2253 LEU Chi-restraints excluded: chain H residue 2263 ILE Chi-restraints excluded: chain H residue 2265 GLN Chi-restraints excluded: chain H residue 2268 TYR Chi-restraints excluded: chain H residue 2284 ASN Chi-restraints excluded: chain H residue 2285 GLN Chi-restraints excluded: chain H residue 2297 PHE Chi-restraints excluded: chain H residue 2298 GLN Chi-restraints excluded: chain H residue 2302 GLN Chi-restraints excluded: chain H residue 2314 TYR Chi-restraints excluded: chain H residue 2317 LEU Chi-restraints excluded: chain H residue 2318 TYR Chi-restraints excluded: chain H residue 2324 LEU Chi-restraints excluded: chain H residue 2339 LYS Chi-restraints excluded: chain H residue 2341 GLN Chi-restraints excluded: chain H residue 2343 VAL Chi-restraints excluded: chain H residue 2344 LYS Chi-restraints excluded: chain H residue 2345 LYS Chi-restraints excluded: chain H residue 2346 ILE Chi-restraints excluded: chain H residue 2355 ARG Chi-restraints excluded: chain H residue 2360 LYS Chi-restraints excluded: chain H residue 2361 LYS Chi-restraints excluded: chain H residue 2363 LEU Chi-restraints excluded: chain H residue 2367 GLN Chi-restraints excluded: chain H residue 2385 THR Chi-restraints excluded: chain H residue 2390 LEU Chi-restraints excluded: chain H residue 2395 ILE Chi-restraints excluded: chain H residue 2397 GLN Chi-restraints excluded: chain H residue 2400 LEU Chi-restraints excluded: chain H residue 2401 LYS Chi-restraints excluded: chain H residue 2402 GLN Chi-restraints excluded: chain H residue 2404 ASN Chi-restraints excluded: chain H residue 2406 GLU Chi-restraints excluded: chain H residue 2411 PRO Chi-restraints excluded: chain H residue 2422 ASP Chi-restraints excluded: chain H residue 2425 LYS Chi-restraints excluded: chain H residue 2427 ARG Chi-restraints excluded: chain H residue 2432 SER Chi-restraints excluded: chain H residue 2435 GLU Chi-restraints excluded: chain H residue 2442 THR Chi-restraints excluded: chain H residue 2449 ILE Chi-restraints excluded: chain H residue 2452 PHE Chi-restraints excluded: chain H residue 2453 ASN Chi-restraints excluded: chain H residue 2454 ILE Chi-restraints excluded: chain H residue 2455 SER Chi-restraints excluded: chain H residue 2458 THR Chi-restraints excluded: chain H residue 2474 ASP Chi-restraints excluded: chain H residue 2481 PHE Chi-restraints excluded: chain H residue 2487 VAL Chi-restraints excluded: chain H residue 2494 LEU Chi-restraints excluded: chain H residue 2512 LYS Chi-restraints excluded: chain H residue 2518 PHE Chi-restraints excluded: chain H residue 2519 VAL Chi-restraints excluded: chain H residue 2523 THR Chi-restraints excluded: chain H residue 2529 LEU Chi-restraints excluded: chain H residue 2531 LYS Chi-restraints excluded: chain H residue 2533 HIS Chi-restraints excluded: chain H residue 2535 ASN Chi-restraints excluded: chain H residue 2536 ASP Chi-restraints excluded: chain H residue 2537 LYS Chi-restraints excluded: chain H residue 2542 GLN Chi-restraints excluded: chain H residue 2545 LYS Chi-restraints excluded: chain H residue 2547 MET Chi-restraints excluded: chain H residue 2554 SER Chi-restraints excluded: chain H residue 2555 ASN Chi-restraints excluded: chain H residue 2560 LYS Chi-restraints excluded: chain H residue 2563 LEU Chi-restraints excluded: chain H residue 2564 LYS Chi-restraints excluded: chain H residue 2565 ILE Chi-restraints excluded: chain H residue 2568 GLU Chi-restraints excluded: chain H residue 2579 ASP Chi-restraints excluded: chain H residue 2591 LYS Chi-restraints excluded: chain H residue 2602 SER Chi-restraints excluded: chain H residue 2603 ILE Chi-restraints excluded: chain H residue 2606 TYR Chi-restraints excluded: chain H residue 2615 LEU Chi-restraints excluded: chain H residue 2617 ASN Chi-restraints excluded: chain H residue 2628 ILE Chi-restraints excluded: chain H residue 2630 ILE Chi-restraints excluded: chain H residue 2631 ASP Chi-restraints excluded: chain H residue 2644 ILE Chi-restraints excluded: chain H residue 2650 PHE Chi-restraints excluded: chain H residue 2653 THR Chi-restraints excluded: chain H residue 2662 VAL Chi-restraints excluded: chain H residue 2663 THR Chi-restraints excluded: chain H residue 2665 VAL Chi-restraints excluded: chain H residue 2666 ASP Chi-restraints excluded: chain H residue 2674 GLU Chi-restraints excluded: chain H residue 2676 VAL Chi-restraints excluded: chain H residue 2680 LEU Chi-restraints excluded: chain H residue 2681 ARG Chi-restraints excluded: chain H residue 2684 TYR Chi-restraints excluded: chain H residue 2688 MET Chi-restraints excluded: chain H residue 2695 LYS Chi-restraints excluded: chain H residue 2699 LEU Chi-restraints excluded: chain H residue 2701 SER Chi-restraints excluded: chain H residue 2705 SER Chi-restraints excluded: chain H residue 2709 LYS Chi-restraints excluded: chain H residue 2712 HIS Chi-restraints excluded: chain H residue 2738 ASN Chi-restraints excluded: chain H residue 2739 GLN Chi-restraints excluded: chain H residue 2742 TYR Chi-restraints excluded: chain H residue 2743 ARG Chi-restraints excluded: chain H residue 2748 VAL Chi-restraints excluded: chain H residue 2750 GLU Chi-restraints excluded: chain H residue 2753 MET Chi-restraints excluded: chain H residue 2762 SER Chi-restraints excluded: chain H residue 2763 VAL Chi-restraints excluded: chain H residue 2766 LEU Chi-restraints excluded: chain H residue 2771 THR Chi-restraints excluded: chain H residue 2778 VAL Chi-restraints excluded: chain H residue 2779 ILE Chi-restraints excluded: chain H residue 2784 SER Chi-restraints excluded: chain H residue 2786 PHE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 7.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F1145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1860 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2076 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2453 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2468 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2485 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F2496 ASN ** F2526 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2575 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2616 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1860 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1916 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2076 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2434 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2485 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2575 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2616 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8714 moved from start: 1.1474 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.042 0.511 34164 Z= 2.719 Angle : 2.881 39.120 46840 Z= 1.485 Chirality : 0.108 0.886 5844 Planarity : 0.019 0.161 6088 Dihedral : 13.929 81.594 5398 Min Nonbonded Distance : 1.487 Molprobity Statistics. All-atom Clashscore : 189.84 Ramachandran Plot: Outliers : 2.57 % Allowed : 53.96 % Favored : 43.47 % Rotamer: Outliers : 33.85 % Allowed : 26.06 % Favored : 40.09 % Cbeta Deviations : 0.90 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.09 % Twisted General : 5.16 % 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: -7.97 (0.08), residues: 3506 helix: -4.93 (0.05), residues: 2032 sheet: -4.40 (0.56), residues: 52 loop : -5.80 (0.11), residues: 1422 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.095 0.010 TRP F1805 HIS 0.033 0.009 HIS F1476 PHE 0.111 0.010 PHE H1780 TYR 0.073 0.009 TYR H1257 ARG 0.038 0.003 ARG H2389 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 843 residues out of total 3226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 765 poor density : 78 time to evaluate : 3.567 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: F 1212 MET cc_start: 0.9408 (mtm) cc_final: 0.9166 (mtt) REVERT: F 1704 MET cc_start: 0.9471 (tpp) cc_final: 0.8982 (tpp) REVERT: F 1707 ASN cc_start: 0.9786 (OUTLIER) cc_final: 0.9403 (m110) REVERT: F 1916 GLN cc_start: 0.9640 (OUTLIER) cc_final: 0.9348 (pp30) REVERT: F 1920 MET cc_start: 0.9723 (OUTLIER) cc_final: 0.9416 (mpp) REVERT: F 2061 ARG cc_start: 0.9430 (OUTLIER) cc_final: 0.9063 (mmp80) REVERT: F 2100 GLN cc_start: 0.9584 (OUTLIER) cc_final: 0.9068 (pt0) REVERT: F 2104 ARG cc_start: 0.9521 (OUTLIER) cc_final: 0.9189 (ptp-110) REVERT: F 2107 LYS cc_start: 0.9760 (OUTLIER) cc_final: 0.9543 (ttpp) REVERT: F 2297 PHE cc_start: 0.9330 (OUTLIER) cc_final: 0.9066 (t80) REVERT: F 2298 GLN cc_start: 0.8787 (OUTLIER) cc_final: 0.8120 (tp-100) REVERT: F 2361 LYS cc_start: 0.9436 (OUTLIER) cc_final: 0.9095 (tptp) REVERT: F 2463 LEU cc_start: 0.9471 (OUTLIER) cc_final: 0.9146 (tm) REVERT: F 2481 PHE cc_start: 0.8653 (OUTLIER) cc_final: 0.8144 (t80) REVERT: F 2591 LYS cc_start: 0.9493 (OUTLIER) cc_final: 0.9259 (ttpt) REVERT: F 2606 TYR cc_start: 0.8942 (OUTLIER) cc_final: 0.8675 (t80) REVERT: F 2615 LEU cc_start: 0.9515 (OUTLIER) cc_final: 0.9302 (mt) REVERT: F 2695 LYS cc_start: 0.9410 (OUTLIER) cc_final: 0.9093 (ptpp) REVERT: F 2752 LEU cc_start: 0.9490 (OUTLIER) cc_final: 0.9199 (tp) REVERT: H 1212 MET cc_start: 0.9404 (mtm) cc_final: 0.9151 (mtt) REVERT: H 1334 ARG cc_start: 0.9594 (OUTLIER) cc_final: 0.9370 (mtt90) REVERT: H 1535 ARG cc_start: 0.9697 (OUTLIER) cc_final: 0.9390 (mmm-85) REVERT: H 1704 MET cc_start: 0.9469 (tpp) cc_final: 0.8975 (tpp) REVERT: H 1707 ASN cc_start: 0.9785 (OUTLIER) cc_final: 0.9404 (m110) REVERT: H 1769 GLN cc_start: 0.9519 (OUTLIER) cc_final: 0.9316 (tm130) REVERT: H 1916 GLN cc_start: 0.9633 (OUTLIER) cc_final: 0.9338 (pp30) REVERT: H 1920 MET cc_start: 0.9712 (mpp) cc_final: 0.9426 (mpp) REVERT: H 2061 ARG cc_start: 0.9427 (OUTLIER) cc_final: 0.9064 (mmp80) REVERT: H 2100 GLN cc_start: 0.9585 (OUTLIER) cc_final: 0.9205 (pt0) REVERT: H 2107 LYS cc_start: 0.9759 (OUTLIER) cc_final: 0.9534 (ttpp) REVERT: H 2297 PHE cc_start: 0.9306 (OUTLIER) cc_final: 0.9039 (t80) REVERT: H 2298 GLN cc_start: 0.8737 (OUTLIER) cc_final: 0.8077 (tp-100) REVERT: H 2305 MET cc_start: 0.8978 (mmm) cc_final: 0.8777 (mmp) REVERT: H 2361 LYS cc_start: 0.9430 (OUTLIER) cc_final: 0.9194 (tptp) REVERT: H 2481 PHE cc_start: 0.8623 (OUTLIER) cc_final: 0.8211 (t80) REVERT: H 2518 PHE cc_start: 0.9087 (OUTLIER) cc_final: 0.8858 (t80) REVERT: H 2591 LYS cc_start: 0.9488 (OUTLIER) cc_final: 0.9230 (ttpt) REVERT: H 2606 TYR cc_start: 0.8946 (OUTLIER) cc_final: 0.8673 (t80) REVERT: H 2615 LEU cc_start: 0.9500 (OUTLIER) cc_final: 0.9288 (mt) REVERT: H 2695 LYS cc_start: 0.9406 (OUTLIER) cc_final: 0.9123 (ptpp) REVERT: H 2786 PHE cc_start: 0.8725 (OUTLIER) cc_final: 0.8142 (p90) outliers start: 765 outliers final: 679 residues processed: 819 average time/residue: 0.4659 time to fit residues: 604.7517 Evaluate side-chains 792 residues out of total 3226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 714 poor density : 78 time to evaluate : 3.447 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 971 ARG Chi-restraints excluded: chain F residue 997 MET Chi-restraints excluded: chain F residue 1010 LYS Chi-restraints excluded: chain F residue 1053 PHE Chi-restraints excluded: chain F residue 1072 GLN Chi-restraints excluded: chain F residue 1086 ASN Chi-restraints excluded: chain F residue 1092 GLU Chi-restraints excluded: chain F residue 1131 LEU Chi-restraints excluded: chain F residue 1133 ARG Chi-restraints excluded: chain F residue 1136 VAL Chi-restraints excluded: chain F residue 1139 SER Chi-restraints excluded: chain F residue 1147 PHE Chi-restraints excluded: chain F residue 1151 TRP Chi-restraints excluded: chain F residue 1169 ASP Chi-restraints excluded: chain F residue 1172 TYR Chi-restraints excluded: chain F residue 1174 LEU Chi-restraints excluded: chain F residue 1175 CYS Chi-restraints excluded: chain F residue 1180 PHE Chi-restraints excluded: chain F residue 1181 ILE Chi-restraints excluded: chain F residue 1195 GLN Chi-restraints excluded: chain F residue 1197 SER Chi-restraints excluded: chain F residue 1200 THR Chi-restraints excluded: chain F residue 1208 TYR Chi-restraints excluded: chain F residue 1215 TRP Chi-restraints excluded: chain F residue 1216 ILE Chi-restraints excluded: chain F residue 1244 TYR Chi-restraints excluded: chain F residue 1259 LEU Chi-restraints excluded: chain F residue 1260 HIS Chi-restraints excluded: chain F residue 1261 ILE Chi-restraints excluded: chain F residue 1284 PHE Chi-restraints excluded: chain F residue 1287 LEU Chi-restraints excluded: chain F residue 1288 PHE Chi-restraints excluded: chain F residue 1289 LEU Chi-restraints excluded: chain F residue 1291 VAL Chi-restraints excluded: chain F residue 1300 THR Chi-restraints excluded: chain F residue 1306 ARG Chi-restraints excluded: chain F residue 1314 LEU Chi-restraints excluded: chain F residue 1318 TYR Chi-restraints excluded: chain F residue 1323 VAL Chi-restraints excluded: chain F residue 1328 LEU Chi-restraints excluded: chain F residue 1332 ILE Chi-restraints excluded: chain F residue 1336 SER Chi-restraints excluded: chain F residue 1337 LYS Chi-restraints excluded: chain F residue 1339 LEU Chi-restraints excluded: chain F residue 1340 ILE Chi-restraints excluded: chain F residue 1344 ILE Chi-restraints excluded: chain F residue 1351 ILE Chi-restraints excluded: chain F residue 1353 SER Chi-restraints excluded: chain F residue 1355 LEU Chi-restraints excluded: chain F residue 1356 LEU Chi-restraints excluded: chain F residue 1357 ASN Chi-restraints excluded: chain F residue 1366 ILE Chi-restraints excluded: chain F residue 1369 SER Chi-restraints excluded: chain F residue 1370 LEU Chi-restraints excluded: chain F residue 1372 ASN Chi-restraints excluded: chain F residue 1375 CYS Chi-restraints excluded: chain F residue 1388 SER Chi-restraints excluded: chain F residue 1391 PHE Chi-restraints excluded: chain F residue 1395 ILE Chi-restraints excluded: chain F residue 1397 LEU Chi-restraints excluded: chain F residue 1398 LEU Chi-restraints excluded: chain F residue 1403 LEU Chi-restraints excluded: chain F residue 1406 ILE Chi-restraints excluded: chain F residue 1408 THR Chi-restraints excluded: chain F residue 1413 LEU Chi-restraints excluded: chain F residue 1417 PHE Chi-restraints excluded: chain F residue 1424 ASP Chi-restraints excluded: chain F residue 1431 LEU Chi-restraints excluded: chain F residue 1444 LEU Chi-restraints excluded: chain F residue 1446 SER Chi-restraints excluded: chain F residue 1450 SER Chi-restraints excluded: chain F residue 1459 LYS Chi-restraints excluded: chain F residue 1460 ILE Chi-restraints excluded: chain F residue 1471 ASN Chi-restraints excluded: chain F residue 1472 ILE Chi-restraints excluded: chain F residue 1474 LYS Chi-restraints excluded: chain F residue 1493 LEU Chi-restraints excluded: chain F residue 1496 ARG Chi-restraints excluded: chain F residue 1498 LEU Chi-restraints excluded: chain F residue 1502 VAL Chi-restraints excluded: chain F residue 1503 GLN Chi-restraints excluded: chain F residue 1518 ASN Chi-restraints excluded: chain F residue 1520 GLU Chi-restraints excluded: chain F residue 1521 MET Chi-restraints excluded: chain F residue 1527 GLU Chi-restraints excluded: chain F residue 1528 GLN Chi-restraints excluded: chain F residue 1533 TYR Chi-restraints excluded: chain F residue 1537 SER Chi-restraints excluded: chain F residue 1539 PHE Chi-restraints excluded: chain F residue 1540 ASN Chi-restraints excluded: chain F residue 1541 LYS Chi-restraints excluded: chain F residue 1551 VAL Chi-restraints excluded: chain F residue 1557 CYS Chi-restraints excluded: chain F residue 1563 VAL Chi-restraints excluded: chain F residue 1565 TYR Chi-restraints excluded: chain F residue 1576 PHE Chi-restraints excluded: chain F residue 1611 PHE Chi-restraints excluded: chain F residue 1613 CYS Chi-restraints excluded: chain F residue 1614 ASP Chi-restraints excluded: chain F residue 1615 THR Chi-restraints excluded: chain F residue 1617 LEU Chi-restraints excluded: chain F residue 1623 TYR Chi-restraints excluded: chain F residue 1624 ASN Chi-restraints excluded: chain F residue 1630 PHE Chi-restraints excluded: chain F residue 1632 ARG Chi-restraints excluded: chain F residue 1633 SER Chi-restraints excluded: chain F residue 1635 ILE Chi-restraints excluded: chain F residue 1648 LEU Chi-restraints excluded: chain F residue 1659 CYS Chi-restraints excluded: chain F residue 1660 GLU Chi-restraints excluded: chain F residue 1663 LEU Chi-restraints excluded: chain F residue 1666 LEU Chi-restraints excluded: chain F residue 1673 TYR Chi-restraints excluded: chain F residue 1685 ILE Chi-restraints excluded: chain F residue 1691 MET Chi-restraints excluded: chain F residue 1694 HIS Chi-restraints excluded: chain F residue 1695 VAL Chi-restraints excluded: chain F residue 1707 ASN Chi-restraints excluded: chain F residue 1708 VAL Chi-restraints excluded: chain F residue 1711 MET Chi-restraints excluded: chain F residue 1718 CYS Chi-restraints excluded: chain F residue 1724 LEU Chi-restraints excluded: chain F residue 1726 ILE Chi-restraints excluded: chain F residue 1728 SER Chi-restraints excluded: chain F residue 1729 SER Chi-restraints excluded: chain F residue 1730 LEU Chi-restraints excluded: chain F residue 1732 LEU Chi-restraints excluded: chain F residue 1735 ILE Chi-restraints excluded: chain F residue 1740 LEU Chi-restraints excluded: chain F residue 1741 LYS Chi-restraints excluded: chain F residue 1746 LYS Chi-restraints excluded: chain F residue 1755 MET Chi-restraints excluded: chain F residue 1756 ASN Chi-restraints excluded: chain F residue 1767 THR Chi-restraints excluded: chain F residue 1770 LYS Chi-restraints excluded: chain F residue 1771 ILE Chi-restraints excluded: chain F residue 1776 ASN Chi-restraints excluded: chain F residue 1780 PHE Chi-restraints excluded: chain F residue 1789 SER Chi-restraints excluded: chain F residue 1795 ASN Chi-restraints excluded: chain F residue 1796 SER Chi-restraints excluded: chain F residue 1798 ASN Chi-restraints excluded: chain F residue 1800 ILE Chi-restraints excluded: chain F residue 1804 THR Chi-restraints excluded: chain F residue 1807 ARG Chi-restraints excluded: chain F residue 1812 ASN Chi-restraints excluded: chain F residue 1815 PHE Chi-restraints excluded: chain F residue 1821 THR Chi-restraints excluded: chain F residue 1837 SER Chi-restraints excluded: chain F residue 1843 THR Chi-restraints excluded: chain F residue 1847 GLU Chi-restraints excluded: chain F residue 1856 VAL Chi-restraints excluded: chain F residue 1865 ASP Chi-restraints excluded: chain F residue 1870 THR Chi-restraints excluded: chain F residue 1876 SER Chi-restraints excluded: chain F residue 1887 ASN Chi-restraints excluded: chain F residue 1888 LEU Chi-restraints excluded: chain F residue 1892 VAL Chi-restraints excluded: chain F residue 1910 ARG Chi-restraints excluded: chain F residue 1915 SER Chi-restraints excluded: chain F residue 1916 GLN Chi-restraints excluded: chain F residue 1920 MET Chi-restraints excluded: chain F residue 1922 THR Chi-restraints excluded: chain F residue 1926 ILE Chi-restraints excluded: chain F residue 1928 GLU Chi-restraints excluded: chain F residue 1940 THR Chi-restraints excluded: chain F residue 1942 PHE Chi-restraints excluded: chain F residue 1944 GLN Chi-restraints excluded: chain F residue 1945 THR Chi-restraints excluded: chain F residue 1946 LEU Chi-restraints excluded: chain F residue 1950 MET Chi-restraints excluded: chain F residue 1954 LYS Chi-restraints excluded: chain F residue 1959 THR Chi-restraints excluded: chain F residue 1964 ASP Chi-restraints excluded: chain F residue 1966 LYS Chi-restraints excluded: chain F residue 1968 THR Chi-restraints excluded: chain F residue 1972 ARG Chi-restraints excluded: chain F residue 1973 HIS Chi-restraints excluded: chain F residue 1974 THR Chi-restraints excluded: chain F residue 1976 MET Chi-restraints excluded: chain F residue 1978 VAL Chi-restraints excluded: chain F residue 1981 ARG Chi-restraints excluded: chain F residue 1983 SER Chi-restraints excluded: chain F residue 1984 LEU Chi-restraints excluded: chain F residue 1989 LYS Chi-restraints excluded: chain F residue 1990 CYS Chi-restraints excluded: chain F residue 1991 SER Chi-restraints excluded: chain F residue 1994 LEU Chi-restraints excluded: chain F residue 1998 SER Chi-restraints excluded: chain F residue 1999 ILE Chi-restraints excluded: chain F residue 2001 GLN Chi-restraints excluded: chain F residue 2006 VAL Chi-restraints excluded: chain F residue 2017 ASP Chi-restraints excluded: chain F residue 2023 THR Chi-restraints excluded: chain F residue 2026 SER Chi-restraints excluded: chain F residue 2030 LYS Chi-restraints excluded: chain F residue 2031 ASN Chi-restraints excluded: chain F residue 2032 ILE Chi-restraints excluded: chain F residue 2041 VAL Chi-restraints excluded: chain F residue 2042 VAL Chi-restraints excluded: chain F residue 2043 SER Chi-restraints excluded: chain F residue 2045 ILE Chi-restraints excluded: chain F residue 2047 LYS Chi-restraints excluded: chain F residue 2048 LEU Chi-restraints excluded: chain F residue 2050 SER Chi-restraints excluded: chain F residue 2052 THR Chi-restraints excluded: chain F residue 2060 SER Chi-restraints excluded: chain F residue 2061 ARG Chi-restraints excluded: chain F residue 2064 LYS Chi-restraints excluded: chain F residue 2068 MET Chi-restraints excluded: chain F residue 2072 ASP Chi-restraints excluded: chain F residue 2073 LEU Chi-restraints excluded: chain F residue 2081 ILE Chi-restraints excluded: chain F residue 2100 GLN Chi-restraints excluded: chain F residue 2102 LYS Chi-restraints excluded: chain F residue 2104 ARG Chi-restraints excluded: chain F residue 2106 VAL Chi-restraints excluded: chain F residue 2107 LYS Chi-restraints excluded: chain F residue 2108 TRP Chi-restraints excluded: chain F residue 2109 SER Chi-restraints excluded: chain F residue 2110 SER Chi-restraints excluded: chain F residue 2112 SER Chi-restraints excluded: chain F residue 2114 LEU Chi-restraints excluded: chain F residue 2124 ILE Chi-restraints excluded: chain F residue 2129 ASP Chi-restraints excluded: chain F residue 2132 VAL Chi-restraints excluded: chain F residue 2135 HIS Chi-restraints excluded: chain F residue 2136 GLU Chi-restraints excluded: chain F residue 2155 LYS Chi-restraints excluded: chain F residue 2156 LEU Chi-restraints excluded: chain F residue 2166 GLU Chi-restraints excluded: chain F residue 2202 ARG Chi-restraints excluded: chain F residue 2204 LEU Chi-restraints excluded: chain F residue 2205 LEU Chi-restraints excluded: chain F residue 2208 ASN Chi-restraints excluded: chain F residue 2215 LYS Chi-restraints excluded: chain F residue 2240 ASN Chi-restraints excluded: chain F residue 2246 ILE Chi-restraints excluded: chain F residue 2247 ILE Chi-restraints excluded: chain F residue 2253 LEU Chi-restraints excluded: chain F residue 2263 ILE Chi-restraints excluded: chain F residue 2265 GLN Chi-restraints excluded: chain F residue 2268 TYR Chi-restraints excluded: chain F residue 2269 LYS Chi-restraints excluded: chain F residue 2279 PHE Chi-restraints excluded: chain F residue 2284 ASN Chi-restraints excluded: chain F residue 2285 GLN Chi-restraints excluded: chain F residue 2297 PHE Chi-restraints excluded: chain F residue 2298 GLN Chi-restraints excluded: chain F residue 2302 GLN Chi-restraints excluded: chain F residue 2314 TYR Chi-restraints excluded: chain F residue 2317 LEU Chi-restraints excluded: chain F residue 2318 TYR Chi-restraints excluded: chain F residue 2339 LYS Chi-restraints excluded: chain F residue 2341 GLN Chi-restraints excluded: chain F residue 2343 VAL Chi-restraints excluded: chain F residue 2344 LYS Chi-restraints excluded: chain F residue 2345 LYS Chi-restraints excluded: chain F residue 2346 ILE Chi-restraints excluded: chain F residue 2355 ARG Chi-restraints excluded: chain F residue 2360 LYS Chi-restraints excluded: chain F residue 2361 LYS Chi-restraints excluded: chain F residue 2363 LEU Chi-restraints excluded: chain F residue 2367 GLN Chi-restraints excluded: chain F residue 2385 THR Chi-restraints excluded: chain F residue 2390 LEU Chi-restraints excluded: chain F residue 2395 ILE Chi-restraints excluded: chain F residue 2397 GLN Chi-restraints excluded: chain F residue 2400 LEU Chi-restraints excluded: chain F residue 2401 LYS Chi-restraints excluded: chain F residue 2402 GLN Chi-restraints excluded: chain F residue 2404 ASN Chi-restraints excluded: chain F residue 2422 ASP Chi-restraints excluded: chain F residue 2425 LYS Chi-restraints excluded: chain F residue 2427 ARG Chi-restraints excluded: chain F residue 2432 SER Chi-restraints excluded: chain F residue 2435 GLU Chi-restraints excluded: chain F residue 2442 THR Chi-restraints excluded: chain F residue 2449 ILE Chi-restraints excluded: chain F residue 2451 THR Chi-restraints excluded: chain F residue 2452 PHE Chi-restraints excluded: chain F residue 2453 ASN Chi-restraints excluded: chain F residue 2454 ILE Chi-restraints excluded: chain F residue 2455 SER Chi-restraints excluded: chain F residue 2458 THR Chi-restraints excluded: chain F residue 2463 LEU Chi-restraints excluded: chain F residue 2464 MET Chi-restraints excluded: chain F residue 2471 LEU Chi-restraints excluded: chain F residue 2474 ASP Chi-restraints excluded: chain F residue 2481 PHE Chi-restraints excluded: chain F residue 2487 VAL Chi-restraints excluded: chain F residue 2494 LEU Chi-restraints excluded: chain F residue 2501 ILE Chi-restraints excluded: chain F residue 2503 THR Chi-restraints excluded: chain F residue 2512 LYS Chi-restraints excluded: chain F residue 2519 VAL Chi-restraints excluded: chain F residue 2523 THR Chi-restraints excluded: chain F residue 2531 LYS Chi-restraints excluded: chain F residue 2532 LEU Chi-restraints excluded: chain F residue 2533 HIS Chi-restraints excluded: chain F residue 2535 ASN Chi-restraints excluded: chain F residue 2536 ASP Chi-restraints excluded: chain F residue 2537 LYS Chi-restraints excluded: chain F residue 2540 PHE Chi-restraints excluded: chain F residue 2542 GLN Chi-restraints excluded: chain F residue 2545 LYS Chi-restraints excluded: chain F residue 2554 SER Chi-restraints excluded: chain F residue 2555 ASN Chi-restraints excluded: chain F residue 2558 ARG Chi-restraints excluded: chain F residue 2560 LYS Chi-restraints excluded: chain F residue 2563 LEU Chi-restraints excluded: chain F residue 2564 LYS Chi-restraints excluded: chain F residue 2565 ILE Chi-restraints excluded: chain F residue 2568 GLU Chi-restraints excluded: chain F residue 2579 ASP Chi-restraints excluded: chain F residue 2591 LYS Chi-restraints excluded: chain F residue 2602 SER Chi-restraints excluded: chain F residue 2606 TYR Chi-restraints excluded: chain F residue 2615 LEU Chi-restraints excluded: chain F residue 2617 ASN Chi-restraints excluded: chain F residue 2630 ILE Chi-restraints excluded: chain F residue 2631 ASP Chi-restraints excluded: chain F residue 2644 ILE Chi-restraints excluded: chain F residue 2650 PHE Chi-restraints excluded: chain F residue 2653 THR Chi-restraints excluded: chain F residue 2662 VAL Chi-restraints excluded: chain F residue 2663 THR Chi-restraints excluded: chain F residue 2665 VAL Chi-restraints excluded: chain F residue 2666 ASP Chi-restraints excluded: chain F residue 2674 GLU Chi-restraints excluded: chain F residue 2676 VAL Chi-restraints excluded: chain F residue 2680 LEU Chi-restraints excluded: chain F residue 2681 ARG Chi-restraints excluded: chain F residue 2684 TYR Chi-restraints excluded: chain F residue 2688 MET Chi-restraints excluded: chain F residue 2695 LYS Chi-restraints excluded: chain F residue 2699 LEU Chi-restraints excluded: chain F residue 2701 SER Chi-restraints excluded: chain F residue 2705 SER Chi-restraints excluded: chain F residue 2709 LYS Chi-restraints excluded: chain F residue 2712 HIS Chi-restraints excluded: chain F residue 2738 ASN Chi-restraints excluded: chain F residue 2739 GLN Chi-restraints excluded: chain F residue 2742 TYR Chi-restraints excluded: chain F residue 2743 ARG Chi-restraints excluded: chain F residue 2748 VAL Chi-restraints excluded: chain F residue 2752 LEU Chi-restraints excluded: chain F residue 2753 MET Chi-restraints excluded: chain F residue 2762 SER Chi-restraints excluded: chain F residue 2763 VAL Chi-restraints excluded: chain F residue 2766 LEU Chi-restraints excluded: chain F residue 2771 THR Chi-restraints excluded: chain F residue 2778 VAL Chi-restraints excluded: chain F residue 2779 ILE Chi-restraints excluded: chain F residue 2783 TRP Chi-restraints excluded: chain F residue 2784 SER Chi-restraints excluded: chain H residue 971 ARG Chi-restraints excluded: chain H residue 997 MET Chi-restraints excluded: chain H residue 1010 LYS Chi-restraints excluded: chain H residue 1053 PHE Chi-restraints excluded: chain H residue 1072 GLN Chi-restraints excluded: chain H residue 1083 ARG Chi-restraints excluded: chain H residue 1086 ASN Chi-restraints excluded: chain H residue 1092 GLU Chi-restraints excluded: chain H residue 1131 LEU Chi-restraints excluded: chain H residue 1133 ARG Chi-restraints excluded: chain H residue 1136 VAL Chi-restraints excluded: chain H residue 1139 SER Chi-restraints excluded: chain H residue 1147 PHE Chi-restraints excluded: chain H residue 1169 ASP Chi-restraints excluded: chain H residue 1172 TYR Chi-restraints excluded: chain H residue 1174 LEU Chi-restraints excluded: chain H residue 1175 CYS Chi-restraints excluded: chain H residue 1180 PHE Chi-restraints excluded: chain H residue 1181 ILE Chi-restraints excluded: chain H residue 1195 GLN Chi-restraints excluded: chain H residue 1197 SER Chi-restraints excluded: chain H residue 1200 THR Chi-restraints excluded: chain H residue 1208 TYR Chi-restraints excluded: chain H residue 1215 TRP Chi-restraints excluded: chain H residue 1216 ILE Chi-restraints excluded: chain H residue 1244 TYR Chi-restraints excluded: chain H residue 1259 LEU Chi-restraints excluded: chain H residue 1260 HIS Chi-restraints excluded: chain H residue 1261 ILE Chi-restraints excluded: chain H residue 1284 PHE Chi-restraints excluded: chain H residue 1286 LEU Chi-restraints excluded: chain H residue 1287 LEU Chi-restraints excluded: chain H residue 1288 PHE Chi-restraints excluded: chain H residue 1289 LEU Chi-restraints excluded: chain H residue 1291 VAL Chi-restraints excluded: chain H residue 1295 LEU Chi-restraints excluded: chain H residue 1300 THR Chi-restraints excluded: chain H residue 1306 ARG Chi-restraints excluded: chain H residue 1314 LEU Chi-restraints excluded: chain H residue 1318 TYR Chi-restraints excluded: chain H residue 1328 LEU Chi-restraints excluded: chain H residue 1332 ILE Chi-restraints excluded: chain H residue 1334 ARG Chi-restraints excluded: chain H residue 1336 SER Chi-restraints excluded: chain H residue 1337 LYS Chi-restraints excluded: chain H residue 1339 LEU Chi-restraints excluded: chain H residue 1340 ILE Chi-restraints excluded: chain H residue 1344 ILE Chi-restraints excluded: chain H residue 1351 ILE Chi-restraints excluded: chain H residue 1353 SER Chi-restraints excluded: chain H residue 1355 LEU Chi-restraints excluded: chain H residue 1356 LEU Chi-restraints excluded: chain H residue 1357 ASN Chi-restraints excluded: chain H residue 1369 SER Chi-restraints excluded: chain H residue 1370 LEU Chi-restraints excluded: chain H residue 1372 ASN Chi-restraints excluded: chain H residue 1375 CYS Chi-restraints excluded: chain H residue 1376 LYS Chi-restraints excluded: chain H residue 1381 LEU Chi-restraints excluded: chain H residue 1384 ASN Chi-restraints excluded: chain H residue 1388 SER Chi-restraints excluded: chain H residue 1391 PHE Chi-restraints excluded: chain H residue 1395 ILE Chi-restraints excluded: chain H residue 1397 LEU Chi-restraints excluded: chain H residue 1398 LEU Chi-restraints excluded: chain H residue 1403 LEU Chi-restraints excluded: chain H residue 1406 ILE Chi-restraints excluded: chain H residue 1408 THR Chi-restraints excluded: chain H residue 1413 LEU Chi-restraints excluded: chain H residue 1417 PHE Chi-restraints excluded: chain H residue 1424 ASP Chi-restraints excluded: chain H residue 1431 LEU Chi-restraints excluded: chain H residue 1440 ASP Chi-restraints excluded: chain H residue 1444 LEU Chi-restraints excluded: chain H residue 1446 SER Chi-restraints excluded: chain H residue 1450 SER Chi-restraints excluded: chain H residue 1459 LYS Chi-restraints excluded: chain H residue 1460 ILE Chi-restraints excluded: chain H residue 1471 ASN Chi-restraints excluded: chain H residue 1472 ILE Chi-restraints excluded: chain H residue 1474 LYS Chi-restraints excluded: chain H residue 1493 LEU Chi-restraints excluded: chain H residue 1496 ARG Chi-restraints excluded: chain H residue 1498 LEU Chi-restraints excluded: chain H residue 1502 VAL Chi-restraints excluded: chain H residue 1503 GLN Chi-restraints excluded: chain H residue 1518 ASN Chi-restraints excluded: chain H residue 1520 GLU Chi-restraints excluded: chain H residue 1521 MET Chi-restraints excluded: chain H residue 1527 GLU Chi-restraints excluded: chain H residue 1533 TYR Chi-restraints excluded: chain H residue 1535 ARG Chi-restraints excluded: chain H residue 1537 SER Chi-restraints excluded: chain H residue 1539 PHE Chi-restraints excluded: chain H residue 1541 LYS Chi-restraints excluded: chain H residue 1551 VAL Chi-restraints excluded: chain H residue 1557 CYS Chi-restraints excluded: chain H residue 1563 VAL Chi-restraints excluded: chain H residue 1576 PHE Chi-restraints excluded: chain H residue 1613 CYS Chi-restraints excluded: chain H residue 1614 ASP Chi-restraints excluded: chain H residue 1615 THR Chi-restraints excluded: chain H residue 1617 LEU Chi-restraints excluded: chain H residue 1623 TYR Chi-restraints excluded: chain H residue 1624 ASN Chi-restraints excluded: chain H residue 1630 PHE Chi-restraints excluded: chain H residue 1632 ARG Chi-restraints excluded: chain H residue 1633 SER Chi-restraints excluded: chain H residue 1635 ILE Chi-restraints excluded: chain H residue 1639 SER Chi-restraints excluded: chain H residue 1648 LEU Chi-restraints excluded: chain H residue 1659 CYS Chi-restraints excluded: chain H residue 1660 GLU Chi-restraints excluded: chain H residue 1663 LEU Chi-restraints excluded: chain H residue 1666 LEU Chi-restraints excluded: chain H residue 1673 TYR Chi-restraints excluded: chain H residue 1685 ILE Chi-restraints excluded: chain H residue 1691 MET Chi-restraints excluded: chain H residue 1694 HIS Chi-restraints excluded: chain H residue 1695 VAL Chi-restraints excluded: chain H residue 1707 ASN Chi-restraints excluded: chain H residue 1708 VAL Chi-restraints excluded: chain H residue 1711 MET Chi-restraints excluded: chain H residue 1718 CYS Chi-restraints excluded: chain H residue 1724 LEU Chi-restraints excluded: chain H residue 1726 ILE Chi-restraints excluded: chain H residue 1729 SER Chi-restraints excluded: chain H residue 1730 LEU Chi-restraints excluded: chain H residue 1732 LEU Chi-restraints excluded: chain H residue 1735 ILE Chi-restraints excluded: chain H residue 1740 LEU Chi-restraints excluded: chain H residue 1741 LYS Chi-restraints excluded: chain H residue 1746 LYS Chi-restraints excluded: chain H residue 1755 MET Chi-restraints excluded: chain H residue 1756 ASN Chi-restraints excluded: chain H residue 1767 THR Chi-restraints excluded: chain H residue 1769 GLN Chi-restraints excluded: chain H residue 1770 LYS Chi-restraints excluded: chain H residue 1771 ILE Chi-restraints excluded: chain H residue 1776 ASN Chi-restraints excluded: chain H residue 1780 PHE Chi-restraints excluded: chain H residue 1789 SER Chi-restraints excluded: chain H residue 1795 ASN Chi-restraints excluded: chain H residue 1796 SER Chi-restraints excluded: chain H residue 1798 ASN Chi-restraints excluded: chain H residue 1804 THR Chi-restraints excluded: chain H residue 1807 ARG Chi-restraints excluded: chain H residue 1815 PHE Chi-restraints excluded: chain H residue 1820 THR Chi-restraints excluded: chain H residue 1821 THR Chi-restraints excluded: chain H residue 1837 SER Chi-restraints excluded: chain H residue 1843 THR Chi-restraints excluded: chain H residue 1847 GLU Chi-restraints excluded: chain H residue 1856 VAL Chi-restraints excluded: chain H residue 1865 ASP Chi-restraints excluded: chain H residue 1870 THR Chi-restraints excluded: chain H residue 1876 SER Chi-restraints excluded: chain H residue 1887 ASN Chi-restraints excluded: chain H residue 1888 LEU Chi-restraints excluded: chain H residue 1892 VAL Chi-restraints excluded: chain H residue 1910 ARG Chi-restraints excluded: chain H residue 1915 SER Chi-restraints excluded: chain H residue 1916 GLN Chi-restraints excluded: chain H residue 1922 THR Chi-restraints excluded: chain H residue 1926 ILE Chi-restraints excluded: chain H residue 1928 GLU Chi-restraints excluded: chain H residue 1940 THR Chi-restraints excluded: chain H residue 1942 PHE Chi-restraints excluded: chain H residue 1944 GLN Chi-restraints excluded: chain H residue 1945 THR Chi-restraints excluded: chain H residue 1946 LEU Chi-restraints excluded: chain H residue 1950 MET Chi-restraints excluded: chain H residue 1954 LYS Chi-restraints excluded: chain H residue 1959 THR Chi-restraints excluded: chain H residue 1964 ASP Chi-restraints excluded: chain H residue 1966 LYS Chi-restraints excluded: chain H residue 1968 THR Chi-restraints excluded: chain H residue 1972 ARG Chi-restraints excluded: chain H residue 1973 HIS Chi-restraints excluded: chain H residue 1974 THR Chi-restraints excluded: chain H residue 1976 MET Chi-restraints excluded: chain H residue 1978 VAL Chi-restraints excluded: chain H residue 1981 ARG Chi-restraints excluded: chain H residue 1983 SER Chi-restraints excluded: chain H residue 1984 LEU Chi-restraints excluded: chain H residue 1989 LYS Chi-restraints excluded: chain H residue 1990 CYS Chi-restraints excluded: chain H residue 1991 SER Chi-restraints excluded: chain H residue 1994 LEU Chi-restraints excluded: chain H residue 1998 SER Chi-restraints excluded: chain H residue 1999 ILE Chi-restraints excluded: chain H residue 2001 GLN Chi-restraints excluded: chain H residue 2006 VAL Chi-restraints excluded: chain H residue 2017 ASP Chi-restraints excluded: chain H residue 2023 THR Chi-restraints excluded: chain H residue 2026 SER Chi-restraints excluded: chain H residue 2030 LYS Chi-restraints excluded: chain H residue 2031 ASN Chi-restraints excluded: chain H residue 2032 ILE Chi-restraints excluded: chain H residue 2041 VAL Chi-restraints excluded: chain H residue 2042 VAL Chi-restraints excluded: chain H residue 2043 SER Chi-restraints excluded: chain H residue 2045 ILE Chi-restraints excluded: chain H residue 2047 LYS Chi-restraints excluded: chain H residue 2048 LEU Chi-restraints excluded: chain H residue 2050 SER Chi-restraints excluded: chain H residue 2052 THR Chi-restraints excluded: chain H residue 2060 SER Chi-restraints excluded: chain H residue 2061 ARG Chi-restraints excluded: chain H residue 2064 LYS Chi-restraints excluded: chain H residue 2068 MET Chi-restraints excluded: chain H residue 2072 ASP Chi-restraints excluded: chain H residue 2073 LEU Chi-restraints excluded: chain H residue 2081 ILE Chi-restraints excluded: chain H residue 2100 GLN Chi-restraints excluded: chain H residue 2102 LYS Chi-restraints excluded: chain H residue 2104 ARG Chi-restraints excluded: chain H residue 2107 LYS Chi-restraints excluded: chain H residue 2108 TRP Chi-restraints excluded: chain H residue 2109 SER Chi-restraints excluded: chain H residue 2110 SER Chi-restraints excluded: chain H residue 2112 SER Chi-restraints excluded: chain H residue 2114 LEU Chi-restraints excluded: chain H residue 2124 ILE Chi-restraints excluded: chain H residue 2129 ASP Chi-restraints excluded: chain H residue 2132 VAL Chi-restraints excluded: chain H residue 2135 HIS Chi-restraints excluded: chain H residue 2136 GLU Chi-restraints excluded: chain H residue 2149 LEU Chi-restraints excluded: chain H residue 2155 LYS Chi-restraints excluded: chain H residue 2156 LEU Chi-restraints excluded: chain H residue 2157 ARG Chi-restraints excluded: chain H residue 2166 GLU Chi-restraints excluded: chain H residue 2202 ARG Chi-restraints excluded: chain H residue 2204 LEU Chi-restraints excluded: chain H residue 2205 LEU Chi-restraints excluded: chain H residue 2208 ASN Chi-restraints excluded: chain H residue 2213 VAL Chi-restraints excluded: chain H residue 2215 LYS Chi-restraints excluded: chain H residue 2246 ILE Chi-restraints excluded: chain H residue 2247 ILE Chi-restraints excluded: chain H residue 2251 CYS Chi-restraints excluded: chain H residue 2253 LEU Chi-restraints excluded: chain H residue 2263 ILE Chi-restraints excluded: chain H residue 2265 GLN Chi-restraints excluded: chain H residue 2268 TYR Chi-restraints excluded: chain H residue 2269 LYS Chi-restraints excluded: chain H residue 2279 PHE Chi-restraints excluded: chain H residue 2284 ASN Chi-restraints excluded: chain H residue 2285 GLN Chi-restraints excluded: chain H residue 2297 PHE Chi-restraints excluded: chain H residue 2298 GLN Chi-restraints excluded: chain H residue 2302 GLN Chi-restraints excluded: chain H residue 2314 TYR Chi-restraints excluded: chain H residue 2317 LEU Chi-restraints excluded: chain H residue 2318 TYR Chi-restraints excluded: chain H residue 2339 LYS Chi-restraints excluded: chain H residue 2341 GLN Chi-restraints excluded: chain H residue 2343 VAL Chi-restraints excluded: chain H residue 2344 LYS Chi-restraints excluded: chain H residue 2345 LYS Chi-restraints excluded: chain H residue 2346 ILE Chi-restraints excluded: chain H residue 2355 ARG Chi-restraints excluded: chain H residue 2360 LYS Chi-restraints excluded: chain H residue 2361 LYS Chi-restraints excluded: chain H residue 2363 LEU Chi-restraints excluded: chain H residue 2367 GLN Chi-restraints excluded: chain H residue 2385 THR Chi-restraints excluded: chain H residue 2390 LEU Chi-restraints excluded: chain H residue 2395 ILE Chi-restraints excluded: chain H residue 2397 GLN Chi-restraints excluded: chain H residue 2400 LEU Chi-restraints excluded: chain H residue 2401 LYS Chi-restraints excluded: chain H residue 2402 GLN Chi-restraints excluded: chain H residue 2404 ASN Chi-restraints excluded: chain H residue 2411 PRO Chi-restraints excluded: chain H residue 2422 ASP Chi-restraints excluded: chain H residue 2425 LYS Chi-restraints excluded: chain H residue 2427 ARG Chi-restraints excluded: chain H residue 2432 SER Chi-restraints excluded: chain H residue 2435 GLU Chi-restraints excluded: chain H residue 2442 THR Chi-restraints excluded: chain H residue 2449 ILE Chi-restraints excluded: chain H residue 2452 PHE Chi-restraints excluded: chain H residue 2453 ASN Chi-restraints excluded: chain H residue 2454 ILE Chi-restraints excluded: chain H residue 2455 SER Chi-restraints excluded: chain H residue 2458 THR Chi-restraints excluded: chain H residue 2464 MET Chi-restraints excluded: chain H residue 2474 ASP Chi-restraints excluded: chain H residue 2481 PHE Chi-restraints excluded: chain H residue 2487 VAL Chi-restraints excluded: chain H residue 2494 LEU Chi-restraints excluded: chain H residue 2512 LYS Chi-restraints excluded: chain H residue 2518 PHE Chi-restraints excluded: chain H residue 2519 VAL Chi-restraints excluded: chain H residue 2523 THR Chi-restraints excluded: chain H residue 2529 LEU Chi-restraints excluded: chain H residue 2531 LYS Chi-restraints excluded: chain H residue 2532 LEU Chi-restraints excluded: chain H residue 2533 HIS Chi-restraints excluded: chain H residue 2535 ASN Chi-restraints excluded: chain H residue 2536 ASP Chi-restraints excluded: chain H residue 2537 LYS Chi-restraints excluded: chain H residue 2542 GLN Chi-restraints excluded: chain H residue 2545 LYS Chi-restraints excluded: chain H residue 2547 MET Chi-restraints excluded: chain H residue 2554 SER Chi-restraints excluded: chain H residue 2555 ASN Chi-restraints excluded: chain H residue 2560 LYS Chi-restraints excluded: chain H residue 2563 LEU Chi-restraints excluded: chain H residue 2564 LYS Chi-restraints excluded: chain H residue 2565 ILE Chi-restraints excluded: chain H residue 2568 GLU Chi-restraints excluded: chain H residue 2579 ASP Chi-restraints excluded: chain H residue 2591 LYS Chi-restraints excluded: chain H residue 2602 SER Chi-restraints excluded: chain H residue 2603 ILE Chi-restraints excluded: chain H residue 2606 TYR Chi-restraints excluded: chain H residue 2615 LEU Chi-restraints excluded: chain H residue 2617 ASN Chi-restraints excluded: chain H residue 2628 ILE Chi-restraints excluded: chain H residue 2630 ILE Chi-restraints excluded: chain H residue 2631 ASP Chi-restraints excluded: chain H residue 2644 ILE Chi-restraints excluded: chain H residue 2650 PHE Chi-restraints excluded: chain H residue 2653 THR Chi-restraints excluded: chain H residue 2662 VAL Chi-restraints excluded: chain H residue 2663 THR Chi-restraints excluded: chain H residue 2665 VAL Chi-restraints excluded: chain H residue 2666 ASP Chi-restraints excluded: chain H residue 2674 GLU Chi-restraints excluded: chain H residue 2676 VAL Chi-restraints excluded: chain H residue 2680 LEU Chi-restraints excluded: chain H residue 2681 ARG Chi-restraints excluded: chain H residue 2684 TYR Chi-restraints excluded: chain H residue 2688 MET Chi-restraints excluded: chain H residue 2695 LYS Chi-restraints excluded: chain H residue 2699 LEU Chi-restraints excluded: chain H residue 2701 SER Chi-restraints excluded: chain H residue 2705 SER Chi-restraints excluded: chain H residue 2709 LYS Chi-restraints excluded: chain H residue 2712 HIS Chi-restraints excluded: chain H residue 2738 ASN Chi-restraints excluded: chain H residue 2739 GLN Chi-restraints excluded: chain H residue 2742 TYR Chi-restraints excluded: chain H residue 2743 ARG Chi-restraints excluded: chain H residue 2748 VAL Chi-restraints excluded: chain H residue 2750 GLU Chi-restraints excluded: chain H residue 2753 MET Chi-restraints excluded: chain H residue 2762 SER Chi-restraints excluded: chain H residue 2763 VAL Chi-restraints excluded: chain H residue 2766 LEU Chi-restraints excluded: chain H residue 2771 THR Chi-restraints excluded: chain H residue 2778 VAL Chi-restraints excluded: chain H residue 2779 ILE Chi-restraints excluded: chain H residue 2784 SER Chi-restraints excluded: chain H residue 2786 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 8.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F1145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1860 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2076 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2397 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2434 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2468 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2485 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F2496 ASN ** F2526 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2575 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2616 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1860 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2076 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2434 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2485 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H2496 ASN ** H2527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2575 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2616 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8715 moved from start: 1.1618 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.042 0.602 34164 Z= 2.722 Angle : 2.888 39.029 46840 Z= 1.488 Chirality : 0.107 0.861 5844 Planarity : 0.019 0.161 6088 Dihedral : 13.970 81.932 5398 Min Nonbonded Distance : 1.483 Molprobity Statistics. All-atom Clashscore : 190.05 Ramachandran Plot: Outliers : 2.34 % Allowed : 53.79 % Favored : 43.87 % Rotamer: Outliers : 33.10 % Allowed : 27.04 % Favored : 39.87 % Cbeta Deviations : 0.88 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.09 % Twisted General : 5.34 % 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: -7.98 (0.08), residues: 3506 helix: -4.92 (0.05), residues: 2030 sheet: -4.49 (0.55), residues: 52 loop : -5.84 (0.11), residues: 1424 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.136 0.011 TRP H1805 HIS 0.031 0.008 HIS F1476 PHE 0.111 0.010 PHE H1780 TYR 0.078 0.009 TYR H1257 ARG 0.037 0.003 ARG F2389 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7012 Ramachandran restraints generated. 3506 Oldfield, 0 Emsley, 3506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 826 residues out of total 3226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 748 poor density : 78 time to evaluate : 3.447 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: F 1212 MET cc_start: 0.9386 (mtm) cc_final: 0.9086 (mtt) REVERT: F 1334 ARG cc_start: 0.9587 (OUTLIER) cc_final: 0.9367 (mtt90) REVERT: F 1704 MET cc_start: 0.9472 (tpp) cc_final: 0.8982 (tpp) REVERT: F 1707 ASN cc_start: 0.9785 (OUTLIER) cc_final: 0.9393 (m110) REVERT: F 1916 GLN cc_start: 0.9636 (OUTLIER) cc_final: 0.9406 (pp30) REVERT: F 1920 MET cc_start: 0.9736 (OUTLIER) cc_final: 0.9401 (mpp) REVERT: F 2061 ARG cc_start: 0.9417 (OUTLIER) cc_final: 0.9041 (mmp80) REVERT: F 2100 GLN cc_start: 0.9581 (OUTLIER) cc_final: 0.9155 (pt0) REVERT: F 2107 LYS cc_start: 0.9762 (OUTLIER) cc_final: 0.9541 (ttpp) REVERT: F 2297 PHE cc_start: 0.9306 (OUTLIER) cc_final: 0.9022 (t80) REVERT: F 2298 GLN cc_start: 0.8788 (OUTLIER) cc_final: 0.8107 (tp-100) REVERT: F 2361 LYS cc_start: 0.9438 (OUTLIER) cc_final: 0.9091 (tptp) REVERT: F 2481 PHE cc_start: 0.8674 (OUTLIER) cc_final: 0.8179 (t80) REVERT: F 2591 LYS cc_start: 0.9490 (OUTLIER) cc_final: 0.9240 (ttpt) REVERT: F 2606 TYR cc_start: 0.8936 (OUTLIER) cc_final: 0.8666 (t80) REVERT: F 2695 LYS cc_start: 0.9404 (OUTLIER) cc_final: 0.9097 (ptpp) REVERT: F 2752 LEU cc_start: 0.9494 (OUTLIER) cc_final: 0.9206 (tp) REVERT: H 1212 MET cc_start: 0.9382 (mtm) cc_final: 0.9084 (mtt) REVERT: H 1334 ARG cc_start: 0.9601 (OUTLIER) cc_final: 0.9380 (mtt90) REVERT: H 1535 ARG cc_start: 0.9698 (OUTLIER) cc_final: 0.9390 (mmm-85) REVERT: H 1704 MET cc_start: 0.9472 (tpp) cc_final: 0.8976 (tpp) REVERT: H 1707 ASN cc_start: 0.9785 (OUTLIER) cc_final: 0.9404 (m110) REVERT: H 1769 GLN cc_start: 0.9519 (OUTLIER) cc_final: 0.9314 (tm130) REVERT: H 1916 GLN cc_start: 0.9638 (OUTLIER) cc_final: 0.9335 (pp30) REVERT: H 1920 MET cc_start: 0.9718 (mpp) cc_final: 0.9368 (mpp) REVERT: H 2061 ARG cc_start: 0.9413 (OUTLIER) cc_final: 0.9038 (mmp80) REVERT: H 2100 GLN cc_start: 0.9565 (OUTLIER) cc_final: 0.9207 (pt0) REVERT: H 2107 LYS cc_start: 0.9757 (OUTLIER) cc_final: 0.9544 (ttpp) REVERT: H 2297 PHE cc_start: 0.9326 (OUTLIER) cc_final: 0.9057 (t80) REVERT: H 2298 GLN cc_start: 0.8794 (OUTLIER) cc_final: 0.8151 (tp-100) REVERT: H 2361 LYS cc_start: 0.9432 (OUTLIER) cc_final: 0.9201 (tptp) REVERT: H 2481 PHE cc_start: 0.8599 (OUTLIER) cc_final: 0.8179 (t80) REVERT: H 2591 LYS cc_start: 0.9486 (OUTLIER) cc_final: 0.9228 (ttpt) REVERT: H 2606 TYR cc_start: 0.8949 (OUTLIER) cc_final: 0.8677 (t80) REVERT: H 2615 LEU cc_start: 0.9507 (OUTLIER) cc_final: 0.9299 (mt) REVERT: H 2695 LYS cc_start: 0.9400 (OUTLIER) cc_final: 0.9103 (ptpp) REVERT: H 2786 PHE cc_start: 0.8792 (OUTLIER) cc_final: 0.8217 (p90) outliers start: 748 outliers final: 679 residues processed: 802 average time/residue: 0.4985 time to fit residues: 639.7858 Evaluate side-chains 789 residues out of total 3226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 711 poor density : 78 time to evaluate : 3.280 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 971 ARG Chi-restraints excluded: chain F residue 997 MET Chi-restraints excluded: chain F residue 1010 LYS Chi-restraints excluded: chain F residue 1053 PHE Chi-restraints excluded: chain F residue 1072 GLN Chi-restraints excluded: chain F residue 1086 ASN Chi-restraints excluded: chain F residue 1092 GLU Chi-restraints excluded: chain F residue 1131 LEU Chi-restraints excluded: chain F residue 1133 ARG Chi-restraints excluded: chain F residue 1136 VAL Chi-restraints excluded: chain F residue 1139 SER Chi-restraints excluded: chain F residue 1147 PHE Chi-restraints excluded: chain F residue 1169 ASP Chi-restraints excluded: chain F residue 1172 TYR Chi-restraints excluded: chain F residue 1174 LEU Chi-restraints excluded: chain F residue 1175 CYS Chi-restraints excluded: chain F residue 1180 PHE Chi-restraints excluded: chain F residue 1181 ILE Chi-restraints excluded: chain F residue 1195 GLN Chi-restraints excluded: chain F residue 1197 SER Chi-restraints excluded: chain F residue 1200 THR Chi-restraints excluded: chain F residue 1208 TYR Chi-restraints excluded: chain F residue 1216 ILE Chi-restraints excluded: chain F residue 1244 TYR Chi-restraints excluded: chain F residue 1259 LEU Chi-restraints excluded: chain F residue 1260 HIS Chi-restraints excluded: chain F residue 1261 ILE Chi-restraints excluded: chain F residue 1284 PHE Chi-restraints excluded: chain F residue 1287 LEU Chi-restraints excluded: chain F residue 1288 PHE Chi-restraints excluded: chain F residue 1289 LEU Chi-restraints excluded: chain F residue 1300 THR Chi-restraints excluded: chain F residue 1306 ARG Chi-restraints excluded: chain F residue 1318 TYR Chi-restraints excluded: chain F residue 1323 VAL Chi-restraints excluded: chain F residue 1328 LEU Chi-restraints excluded: chain F residue 1332 ILE Chi-restraints excluded: chain F residue 1334 ARG Chi-restraints excluded: chain F residue 1336 SER Chi-restraints excluded: chain F residue 1337 LYS Chi-restraints excluded: chain F residue 1339 LEU Chi-restraints excluded: chain F residue 1340 ILE Chi-restraints excluded: chain F residue 1344 ILE Chi-restraints excluded: chain F residue 1351 ILE Chi-restraints excluded: chain F residue 1353 SER Chi-restraints excluded: chain F residue 1355 LEU Chi-restraints excluded: chain F residue 1356 LEU Chi-restraints excluded: chain F residue 1357 ASN Chi-restraints excluded: chain F residue 1366 ILE Chi-restraints excluded: chain F residue 1369 SER Chi-restraints excluded: chain F residue 1370 LEU Chi-restraints excluded: chain F residue 1372 ASN Chi-restraints excluded: chain F residue 1375 CYS Chi-restraints excluded: chain F residue 1376 LYS Chi-restraints excluded: chain F residue 1388 SER Chi-restraints excluded: chain F residue 1391 PHE Chi-restraints excluded: chain F residue 1395 ILE Chi-restraints excluded: chain F residue 1397 LEU Chi-restraints excluded: chain F residue 1398 LEU Chi-restraints excluded: chain F residue 1403 LEU Chi-restraints excluded: chain F residue 1406 ILE Chi-restraints excluded: chain F residue 1408 THR Chi-restraints excluded: chain F residue 1413 LEU Chi-restraints excluded: chain F residue 1417 PHE Chi-restraints excluded: chain F residue 1424 ASP Chi-restraints excluded: chain F residue 1431 LEU Chi-restraints excluded: chain F residue 1444 LEU Chi-restraints excluded: chain F residue 1446 SER Chi-restraints excluded: chain F residue 1450 SER Chi-restraints excluded: chain F residue 1459 LYS Chi-restraints excluded: chain F residue 1460 ILE Chi-restraints excluded: chain F residue 1471 ASN Chi-restraints excluded: chain F residue 1472 ILE Chi-restraints excluded: chain F residue 1474 LYS Chi-restraints excluded: chain F residue 1493 LEU Chi-restraints excluded: chain F residue 1496 ARG Chi-restraints excluded: chain F residue 1498 LEU Chi-restraints excluded: chain F residue 1502 VAL Chi-restraints excluded: chain F residue 1503 GLN Chi-restraints excluded: chain F residue 1518 ASN Chi-restraints excluded: chain F residue 1520 GLU Chi-restraints excluded: chain F residue 1521 MET Chi-restraints excluded: chain F residue 1527 GLU Chi-restraints excluded: chain F residue 1528 GLN Chi-restraints excluded: chain F residue 1533 TYR Chi-restraints excluded: chain F residue 1537 SER Chi-restraints excluded: chain F residue 1539 PHE Chi-restraints excluded: chain F residue 1540 ASN Chi-restraints excluded: chain F residue 1541 LYS Chi-restraints excluded: chain F residue 1551 VAL Chi-restraints excluded: chain F residue 1557 CYS Chi-restraints excluded: chain F residue 1563 VAL Chi-restraints excluded: chain F residue 1565 TYR Chi-restraints excluded: chain F residue 1576 PHE Chi-restraints excluded: chain F residue 1611 PHE Chi-restraints excluded: chain F residue 1612 ILE Chi-restraints excluded: chain F residue 1613 CYS Chi-restraints excluded: chain F residue 1614 ASP Chi-restraints excluded: chain F residue 1615 THR Chi-restraints excluded: chain F residue 1617 LEU Chi-restraints excluded: chain F residue 1623 TYR Chi-restraints excluded: chain F residue 1624 ASN Chi-restraints excluded: chain F residue 1630 PHE Chi-restraints excluded: chain F residue 1632 ARG Chi-restraints excluded: chain F residue 1633 SER Chi-restraints excluded: chain F residue 1635 ILE Chi-restraints excluded: chain F residue 1648 LEU Chi-restraints excluded: chain F residue 1659 CYS Chi-restraints excluded: chain F residue 1660 GLU Chi-restraints excluded: chain F residue 1663 LEU Chi-restraints excluded: chain F residue 1666 LEU Chi-restraints excluded: chain F residue 1673 TYR Chi-restraints excluded: chain F residue 1685 ILE Chi-restraints excluded: chain F residue 1691 MET Chi-restraints excluded: chain F residue 1694 HIS Chi-restraints excluded: chain F residue 1695 VAL Chi-restraints excluded: chain F residue 1707 ASN Chi-restraints excluded: chain F residue 1708 VAL Chi-restraints excluded: chain F residue 1711 MET Chi-restraints excluded: chain F residue 1718 CYS Chi-restraints excluded: chain F residue 1724 LEU Chi-restraints excluded: chain F residue 1726 ILE Chi-restraints excluded: chain F residue 1728 SER Chi-restraints excluded: chain F residue 1729 SER Chi-restraints excluded: chain F residue 1730 LEU Chi-restraints excluded: chain F residue 1732 LEU Chi-restraints excluded: chain F residue 1735 ILE Chi-restraints excluded: chain F residue 1740 LEU Chi-restraints excluded: chain F residue 1741 LYS Chi-restraints excluded: chain F residue 1746 LYS Chi-restraints excluded: chain F residue 1755 MET Chi-restraints excluded: chain F residue 1756 ASN Chi-restraints excluded: chain F residue 1767 THR Chi-restraints excluded: chain F residue 1770 LYS Chi-restraints excluded: chain F residue 1771 ILE Chi-restraints excluded: chain F residue 1776 ASN Chi-restraints excluded: chain F residue 1780 PHE Chi-restraints excluded: chain F residue 1789 SER Chi-restraints excluded: chain F residue 1795 ASN Chi-restraints excluded: chain F residue 1796 SER Chi-restraints excluded: chain F residue 1798 ASN Chi-restraints excluded: chain F residue 1804 THR Chi-restraints excluded: chain F residue 1807 ARG Chi-restraints excluded: chain F residue 1812 ASN Chi-restraints excluded: chain F residue 1815 PHE Chi-restraints excluded: chain F residue 1821 THR Chi-restraints excluded: chain F residue 1837 SER Chi-restraints excluded: chain F residue 1843 THR Chi-restraints excluded: chain F residue 1847 GLU Chi-restraints excluded: chain F residue 1856 VAL Chi-restraints excluded: chain F residue 1865 ASP Chi-restraints excluded: chain F residue 1870 THR Chi-restraints excluded: chain F residue 1876 SER Chi-restraints excluded: chain F residue 1887 ASN Chi-restraints excluded: chain F residue 1888 LEU Chi-restraints excluded: chain F residue 1892 VAL Chi-restraints excluded: chain F residue 1906 ILE Chi-restraints excluded: chain F residue 1910 ARG Chi-restraints excluded: chain F residue 1915 SER Chi-restraints excluded: chain F residue 1916 GLN Chi-restraints excluded: chain F residue 1920 MET Chi-restraints excluded: chain F residue 1922 THR Chi-restraints excluded: chain F residue 1926 ILE Chi-restraints excluded: chain F residue 1928 GLU Chi-restraints excluded: chain F residue 1940 THR Chi-restraints excluded: chain F residue 1942 PHE Chi-restraints excluded: chain F residue 1945 THR Chi-restraints excluded: chain F residue 1946 LEU Chi-restraints excluded: chain F residue 1950 MET Chi-restraints excluded: chain F residue 1954 LYS Chi-restraints excluded: chain F residue 1959 THR Chi-restraints excluded: chain F residue 1964 ASP Chi-restraints excluded: chain F residue 1966 LYS Chi-restraints excluded: chain F residue 1968 THR Chi-restraints excluded: chain F residue 1972 ARG Chi-restraints excluded: chain F residue 1973 HIS Chi-restraints excluded: chain F residue 1974 THR Chi-restraints excluded: chain F residue 1976 MET Chi-restraints excluded: chain F residue 1978 VAL Chi-restraints excluded: chain F residue 1981 ARG Chi-restraints excluded: chain F residue 1983 SER Chi-restraints excluded: chain F residue 1984 LEU Chi-restraints excluded: chain F residue 1989 LYS Chi-restraints excluded: chain F residue 1990 CYS Chi-restraints excluded: chain F residue 1991 SER Chi-restraints excluded: chain F residue 1994 LEU Chi-restraints excluded: chain F residue 1998 SER Chi-restraints excluded: chain F residue 1999 ILE Chi-restraints excluded: chain F residue 2001 GLN Chi-restraints excluded: chain F residue 2006 VAL Chi-restraints excluded: chain F residue 2017 ASP Chi-restraints excluded: chain F residue 2023 THR Chi-restraints excluded: chain F residue 2024 LEU Chi-restraints excluded: chain F residue 2026 SER Chi-restraints excluded: chain F residue 2030 LYS Chi-restraints excluded: chain F residue 2031 ASN Chi-restraints excluded: chain F residue 2032 ILE Chi-restraints excluded: chain F residue 2041 VAL Chi-restraints excluded: chain F residue 2042 VAL Chi-restraints excluded: chain F residue 2043 SER Chi-restraints excluded: chain F residue 2045 ILE Chi-restraints excluded: chain F residue 2047 LYS Chi-restraints excluded: chain F residue 2048 LEU Chi-restraints excluded: chain F residue 2050 SER Chi-restraints excluded: chain F residue 2052 THR Chi-restraints excluded: chain F residue 2060 SER Chi-restraints excluded: chain F residue 2061 ARG Chi-restraints excluded: chain F residue 2064 LYS Chi-restraints excluded: chain F residue 2068 MET Chi-restraints excluded: chain F residue 2072 ASP Chi-restraints excluded: chain F residue 2073 LEU Chi-restraints excluded: chain F residue 2081 ILE Chi-restraints excluded: chain F residue 2100 GLN Chi-restraints excluded: chain F residue 2102 LYS Chi-restraints excluded: chain F residue 2106 VAL Chi-restraints excluded: chain F residue 2107 LYS Chi-restraints excluded: chain F residue 2108 TRP Chi-restraints excluded: chain F residue 2109 SER Chi-restraints excluded: chain F residue 2110 SER Chi-restraints excluded: chain F residue 2112 SER Chi-restraints excluded: chain F residue 2114 LEU Chi-restraints excluded: chain F residue 2124 ILE Chi-restraints excluded: chain F residue 2129 ASP Chi-restraints excluded: chain F residue 2132 VAL Chi-restraints excluded: chain F residue 2135 HIS Chi-restraints excluded: chain F residue 2136 GLU Chi-restraints excluded: chain F residue 2155 LYS Chi-restraints excluded: chain F residue 2156 LEU Chi-restraints excluded: chain F residue 2157 ARG Chi-restraints excluded: chain F residue 2166 GLU Chi-restraints excluded: chain F residue 2202 ARG Chi-restraints excluded: chain F residue 2204 LEU Chi-restraints excluded: chain F residue 2205 LEU Chi-restraints excluded: chain F residue 2208 ASN Chi-restraints excluded: chain F residue 2215 LYS Chi-restraints excluded: chain F residue 2240 ASN Chi-restraints excluded: chain F residue 2246 ILE Chi-restraints excluded: chain F residue 2247 ILE Chi-restraints excluded: chain F residue 2251 CYS Chi-restraints excluded: chain F residue 2253 LEU Chi-restraints excluded: chain F residue 2263 ILE Chi-restraints excluded: chain F residue 2265 GLN Chi-restraints excluded: chain F residue 2268 TYR Chi-restraints excluded: chain F residue 2269 LYS Chi-restraints excluded: chain F residue 2279 PHE Chi-restraints excluded: chain F residue 2284 ASN Chi-restraints excluded: chain F residue 2285 GLN Chi-restraints excluded: chain F residue 2297 PHE Chi-restraints excluded: chain F residue 2298 GLN Chi-restraints excluded: chain F residue 2302 GLN Chi-restraints excluded: chain F residue 2314 TYR Chi-restraints excluded: chain F residue 2317 LEU Chi-restraints excluded: chain F residue 2318 TYR Chi-restraints excluded: chain F residue 2339 LYS Chi-restraints excluded: chain F residue 2341 GLN Chi-restraints excluded: chain F residue 2343 VAL Chi-restraints excluded: chain F residue 2344 LYS Chi-restraints excluded: chain F residue 2345 LYS Chi-restraints excluded: chain F residue 2346 ILE Chi-restraints excluded: chain F residue 2355 ARG Chi-restraints excluded: chain F residue 2360 LYS Chi-restraints excluded: chain F residue 2361 LYS Chi-restraints excluded: chain F residue 2363 LEU Chi-restraints excluded: chain F residue 2367 GLN Chi-restraints excluded: chain F residue 2385 THR Chi-restraints excluded: chain F residue 2390 LEU Chi-restraints excluded: chain F residue 2392 ASN Chi-restraints excluded: chain F residue 2395 ILE Chi-restraints excluded: chain F residue 2397 GLN Chi-restraints excluded: chain F residue 2400 LEU Chi-restraints excluded: chain F residue 2401 LYS Chi-restraints excluded: chain F residue 2402 GLN Chi-restraints excluded: chain F residue 2404 ASN Chi-restraints excluded: chain F residue 2406 GLU Chi-restraints excluded: chain F residue 2422 ASP Chi-restraints excluded: chain F residue 2425 LYS Chi-restraints excluded: chain F residue 2427 ARG Chi-restraints excluded: chain F residue 2432 SER Chi-restraints excluded: chain F residue 2435 GLU Chi-restraints excluded: chain F residue 2442 THR Chi-restraints excluded: chain F residue 2449 ILE Chi-restraints excluded: chain F residue 2451 THR Chi-restraints excluded: chain F residue 2452 PHE Chi-restraints excluded: chain F residue 2453 ASN Chi-restraints excluded: chain F residue 2454 ILE Chi-restraints excluded: chain F residue 2455 SER Chi-restraints excluded: chain F residue 2458 THR Chi-restraints excluded: chain F residue 2464 MET Chi-restraints excluded: chain F residue 2471 LEU Chi-restraints excluded: chain F residue 2474 ASP Chi-restraints excluded: chain F residue 2481 PHE Chi-restraints excluded: chain F residue 2487 VAL Chi-restraints excluded: chain F residue 2494 LEU Chi-restraints excluded: chain F residue 2501 ILE Chi-restraints excluded: chain F residue 2503 THR Chi-restraints excluded: chain F residue 2512 LYS Chi-restraints excluded: chain F residue 2518 PHE Chi-restraints excluded: chain F residue 2519 VAL Chi-restraints excluded: chain F residue 2523 THR Chi-restraints excluded: chain F residue 2531 LYS Chi-restraints excluded: chain F residue 2532 LEU Chi-restraints excluded: chain F residue 2533 HIS Chi-restraints excluded: chain F residue 2535 ASN Chi-restraints excluded: chain F residue 2536 ASP Chi-restraints excluded: chain F residue 2537 LYS Chi-restraints excluded: chain F residue 2540 PHE Chi-restraints excluded: chain F residue 2542 GLN Chi-restraints excluded: chain F residue 2545 LYS Chi-restraints excluded: chain F residue 2554 SER Chi-restraints excluded: chain F residue 2555 ASN Chi-restraints excluded: chain F residue 2558 ARG Chi-restraints excluded: chain F residue 2560 LYS Chi-restraints excluded: chain F residue 2563 LEU Chi-restraints excluded: chain F residue 2564 LYS Chi-restraints excluded: chain F residue 2565 ILE Chi-restraints excluded: chain F residue 2568 GLU Chi-restraints excluded: chain F residue 2579 ASP Chi-restraints excluded: chain F residue 2591 LYS Chi-restraints excluded: chain F residue 2602 SER Chi-restraints excluded: chain F residue 2606 TYR Chi-restraints excluded: chain F residue 2617 ASN Chi-restraints excluded: chain F residue 2630 ILE Chi-restraints excluded: chain F residue 2631 ASP Chi-restraints excluded: chain F residue 2644 ILE Chi-restraints excluded: chain F residue 2650 PHE Chi-restraints excluded: chain F residue 2653 THR Chi-restraints excluded: chain F residue 2662 VAL Chi-restraints excluded: chain F residue 2663 THR Chi-restraints excluded: chain F residue 2665 VAL Chi-restraints excluded: chain F residue 2666 ASP Chi-restraints excluded: chain F residue 2674 GLU Chi-restraints excluded: chain F residue 2676 VAL Chi-restraints excluded: chain F residue 2680 LEU Chi-restraints excluded: chain F residue 2681 ARG Chi-restraints excluded: chain F residue 2684 TYR Chi-restraints excluded: chain F residue 2688 MET Chi-restraints excluded: chain F residue 2695 LYS Chi-restraints excluded: chain F residue 2699 LEU Chi-restraints excluded: chain F residue 2701 SER Chi-restraints excluded: chain F residue 2705 SER Chi-restraints excluded: chain F residue 2709 LYS Chi-restraints excluded: chain F residue 2712 HIS Chi-restraints excluded: chain F residue 2738 ASN Chi-restraints excluded: chain F residue 2739 GLN Chi-restraints excluded: chain F residue 2742 TYR Chi-restraints excluded: chain F residue 2743 ARG Chi-restraints excluded: chain F residue 2748 VAL Chi-restraints excluded: chain F residue 2752 LEU Chi-restraints excluded: chain F residue 2753 MET Chi-restraints excluded: chain F residue 2762 SER Chi-restraints excluded: chain F residue 2763 VAL Chi-restraints excluded: chain F residue 2766 LEU Chi-restraints excluded: chain F residue 2771 THR Chi-restraints excluded: chain F residue 2778 VAL Chi-restraints excluded: chain F residue 2779 ILE Chi-restraints excluded: chain F residue 2783 TRP Chi-restraints excluded: chain F residue 2784 SER Chi-restraints excluded: chain H residue 971 ARG Chi-restraints excluded: chain H residue 997 MET Chi-restraints excluded: chain H residue 1010 LYS Chi-restraints excluded: chain H residue 1053 PHE Chi-restraints excluded: chain H residue 1072 GLN Chi-restraints excluded: chain H residue 1083 ARG Chi-restraints excluded: chain H residue 1086 ASN Chi-restraints excluded: chain H residue 1131 LEU Chi-restraints excluded: chain H residue 1133 ARG Chi-restraints excluded: chain H residue 1136 VAL Chi-restraints excluded: chain H residue 1139 SER Chi-restraints excluded: chain H residue 1147 PHE Chi-restraints excluded: chain H residue 1169 ASP Chi-restraints excluded: chain H residue 1172 TYR Chi-restraints excluded: chain H residue 1174 LEU Chi-restraints excluded: chain H residue 1175 CYS Chi-restraints excluded: chain H residue 1180 PHE Chi-restraints excluded: chain H residue 1181 ILE Chi-restraints excluded: chain H residue 1195 GLN Chi-restraints excluded: chain H residue 1197 SER Chi-restraints excluded: chain H residue 1200 THR Chi-restraints excluded: chain H residue 1216 ILE Chi-restraints excluded: chain H residue 1244 TYR Chi-restraints excluded: chain H residue 1259 LEU Chi-restraints excluded: chain H residue 1260 HIS Chi-restraints excluded: chain H residue 1261 ILE Chi-restraints excluded: chain H residue 1284 PHE Chi-restraints excluded: chain H residue 1286 LEU Chi-restraints excluded: chain H residue 1287 LEU Chi-restraints excluded: chain H residue 1288 PHE Chi-restraints excluded: chain H residue 1289 LEU Chi-restraints excluded: chain H residue 1291 VAL Chi-restraints excluded: chain H residue 1300 THR Chi-restraints excluded: chain H residue 1306 ARG Chi-restraints excluded: chain H residue 1314 LEU Chi-restraints excluded: chain H residue 1318 TYR Chi-restraints excluded: chain H residue 1328 LEU Chi-restraints excluded: chain H residue 1332 ILE Chi-restraints excluded: chain H residue 1334 ARG Chi-restraints excluded: chain H residue 1336 SER Chi-restraints excluded: chain H residue 1337 LYS Chi-restraints excluded: chain H residue 1339 LEU Chi-restraints excluded: chain H residue 1340 ILE Chi-restraints excluded: chain H residue 1344 ILE Chi-restraints excluded: chain H residue 1351 ILE Chi-restraints excluded: chain H residue 1353 SER Chi-restraints excluded: chain H residue 1355 LEU Chi-restraints excluded: chain H residue 1356 LEU Chi-restraints excluded: chain H residue 1357 ASN Chi-restraints excluded: chain H residue 1369 SER Chi-restraints excluded: chain H residue 1370 LEU Chi-restraints excluded: chain H residue 1372 ASN Chi-restraints excluded: chain H residue 1375 CYS Chi-restraints excluded: chain H residue 1376 LYS Chi-restraints excluded: chain H residue 1381 LEU Chi-restraints excluded: chain H residue 1384 ASN Chi-restraints excluded: chain H residue 1388 SER Chi-restraints excluded: chain H residue 1391 PHE Chi-restraints excluded: chain H residue 1395 ILE Chi-restraints excluded: chain H residue 1397 LEU Chi-restraints excluded: chain H residue 1398 LEU Chi-restraints excluded: chain H residue 1403 LEU Chi-restraints excluded: chain H residue 1406 ILE Chi-restraints excluded: chain H residue 1408 THR Chi-restraints excluded: chain H residue 1413 LEU Chi-restraints excluded: chain H residue 1417 PHE Chi-restraints excluded: chain H residue 1424 ASP Chi-restraints excluded: chain H residue 1431 LEU Chi-restraints excluded: chain H residue 1440 ASP Chi-restraints excluded: chain H residue 1444 LEU Chi-restraints excluded: chain H residue 1446 SER Chi-restraints excluded: chain H residue 1450 SER Chi-restraints excluded: chain H residue 1459 LYS Chi-restraints excluded: chain H residue 1460 ILE Chi-restraints excluded: chain H residue 1471 ASN Chi-restraints excluded: chain H residue 1472 ILE Chi-restraints excluded: chain H residue 1474 LYS Chi-restraints excluded: chain H residue 1493 LEU Chi-restraints excluded: chain H residue 1496 ARG Chi-restraints excluded: chain H residue 1498 LEU Chi-restraints excluded: chain H residue 1502 VAL Chi-restraints excluded: chain H residue 1503 GLN Chi-restraints excluded: chain H residue 1518 ASN Chi-restraints excluded: chain H residue 1520 GLU Chi-restraints excluded: chain H residue 1521 MET Chi-restraints excluded: chain H residue 1527 GLU Chi-restraints excluded: chain H residue 1533 TYR Chi-restraints excluded: chain H residue 1535 ARG Chi-restraints excluded: chain H residue 1537 SER Chi-restraints excluded: chain H residue 1539 PHE Chi-restraints excluded: chain H residue 1541 LYS Chi-restraints excluded: chain H residue 1551 VAL Chi-restraints excluded: chain H residue 1557 CYS Chi-restraints excluded: chain H residue 1563 VAL Chi-restraints excluded: chain H residue 1576 PHE Chi-restraints excluded: chain H residue 1611 PHE Chi-restraints excluded: chain H residue 1613 CYS Chi-restraints excluded: chain H residue 1614 ASP Chi-restraints excluded: chain H residue 1615 THR Chi-restraints excluded: chain H residue 1617 LEU Chi-restraints excluded: chain H residue 1623 TYR Chi-restraints excluded: chain H residue 1624 ASN Chi-restraints excluded: chain H residue 1630 PHE Chi-restraints excluded: chain H residue 1632 ARG Chi-restraints excluded: chain H residue 1633 SER Chi-restraints excluded: chain H residue 1635 ILE Chi-restraints excluded: chain H residue 1648 LEU Chi-restraints excluded: chain H residue 1659 CYS Chi-restraints excluded: chain H residue 1660 GLU Chi-restraints excluded: chain H residue 1663 LEU Chi-restraints excluded: chain H residue 1666 LEU Chi-restraints excluded: chain H residue 1673 TYR Chi-restraints excluded: chain H residue 1685 ILE Chi-restraints excluded: chain H residue 1691 MET Chi-restraints excluded: chain H residue 1694 HIS Chi-restraints excluded: chain H residue 1695 VAL Chi-restraints excluded: chain H residue 1707 ASN Chi-restraints excluded: chain H residue 1708 VAL Chi-restraints excluded: chain H residue 1711 MET Chi-restraints excluded: chain H residue 1718 CYS Chi-restraints excluded: chain H residue 1724 LEU Chi-restraints excluded: chain H residue 1726 ILE Chi-restraints excluded: chain H residue 1729 SER Chi-restraints excluded: chain H residue 1730 LEU Chi-restraints excluded: chain H residue 1732 LEU Chi-restraints excluded: chain H residue 1735 ILE Chi-restraints excluded: chain H residue 1740 LEU Chi-restraints excluded: chain H residue 1741 LYS Chi-restraints excluded: chain H residue 1746 LYS Chi-restraints excluded: chain H residue 1755 MET Chi-restraints excluded: chain H residue 1756 ASN Chi-restraints excluded: chain H residue 1767 THR Chi-restraints excluded: chain H residue 1769 GLN Chi-restraints excluded: chain H residue 1770 LYS Chi-restraints excluded: chain H residue 1771 ILE Chi-restraints excluded: chain H residue 1776 ASN Chi-restraints excluded: chain H residue 1780 PHE Chi-restraints excluded: chain H residue 1789 SER Chi-restraints excluded: chain H residue 1795 ASN Chi-restraints excluded: chain H residue 1796 SER Chi-restraints excluded: chain H residue 1798 ASN Chi-restraints excluded: chain H residue 1804 THR Chi-restraints excluded: chain H residue 1807 ARG Chi-restraints excluded: chain H residue 1815 PHE Chi-restraints excluded: chain H residue 1820 THR Chi-restraints excluded: chain H residue 1821 THR Chi-restraints excluded: chain H residue 1837 SER Chi-restraints excluded: chain H residue 1843 THR Chi-restraints excluded: chain H residue 1847 GLU Chi-restraints excluded: chain H residue 1856 VAL Chi-restraints excluded: chain H residue 1865 ASP Chi-restraints excluded: chain H residue 1870 THR Chi-restraints excluded: chain H residue 1876 SER Chi-restraints excluded: chain H residue 1887 ASN Chi-restraints excluded: chain H residue 1888 LEU Chi-restraints excluded: chain H residue 1892 VAL Chi-restraints excluded: chain H residue 1906 ILE Chi-restraints excluded: chain H residue 1910 ARG Chi-restraints excluded: chain H residue 1915 SER Chi-restraints excluded: chain H residue 1916 GLN Chi-restraints excluded: chain H residue 1922 THR Chi-restraints excluded: chain H residue 1926 ILE Chi-restraints excluded: chain H residue 1928 GLU Chi-restraints excluded: chain H residue 1940 THR Chi-restraints excluded: chain H residue 1942 PHE Chi-restraints excluded: chain H residue 1945 THR Chi-restraints excluded: chain H residue 1946 LEU Chi-restraints excluded: chain H residue 1950 MET Chi-restraints excluded: chain H residue 1954 LYS Chi-restraints excluded: chain H residue 1964 ASP Chi-restraints excluded: chain H residue 1966 LYS Chi-restraints excluded: chain H residue 1968 THR Chi-restraints excluded: chain H residue 1972 ARG Chi-restraints excluded: chain H residue 1973 HIS Chi-restraints excluded: chain H residue 1974 THR Chi-restraints excluded: chain H residue 1976 MET Chi-restraints excluded: chain H residue 1978 VAL Chi-restraints excluded: chain H residue 1981 ARG Chi-restraints excluded: chain H residue 1983 SER Chi-restraints excluded: chain H residue 1984 LEU Chi-restraints excluded: chain H residue 1989 LYS Chi-restraints excluded: chain H residue 1990 CYS Chi-restraints excluded: chain H residue 1991 SER Chi-restraints excluded: chain H residue 1994 LEU Chi-restraints excluded: chain H residue 1998 SER Chi-restraints excluded: chain H residue 1999 ILE Chi-restraints excluded: chain H residue 2001 GLN Chi-restraints excluded: chain H residue 2006 VAL Chi-restraints excluded: chain H residue 2017 ASP Chi-restraints excluded: chain H residue 2023 THR Chi-restraints excluded: chain H residue 2026 SER Chi-restraints excluded: chain H residue 2030 LYS Chi-restraints excluded: chain H residue 2031 ASN Chi-restraints excluded: chain H residue 2032 ILE Chi-restraints excluded: chain H residue 2041 VAL Chi-restraints excluded: chain H residue 2042 VAL Chi-restraints excluded: chain H residue 2043 SER Chi-restraints excluded: chain H residue 2045 ILE Chi-restraints excluded: chain H residue 2047 LYS Chi-restraints excluded: chain H residue 2048 LEU Chi-restraints excluded: chain H residue 2050 SER Chi-restraints excluded: chain H residue 2052 THR Chi-restraints excluded: chain H residue 2060 SER Chi-restraints excluded: chain H residue 2061 ARG Chi-restraints excluded: chain H residue 2064 LYS Chi-restraints excluded: chain H residue 2068 MET Chi-restraints excluded: chain H residue 2072 ASP Chi-restraints excluded: chain H residue 2073 LEU Chi-restraints excluded: chain H residue 2081 ILE Chi-restraints excluded: chain H residue 2100 GLN Chi-restraints excluded: chain H residue 2102 LYS Chi-restraints excluded: chain H residue 2104 ARG Chi-restraints excluded: chain H residue 2106 VAL Chi-restraints excluded: chain H residue 2107 LYS Chi-restraints excluded: chain H residue 2108 TRP Chi-restraints excluded: chain H residue 2109 SER Chi-restraints excluded: chain H residue 2110 SER Chi-restraints excluded: chain H residue 2112 SER Chi-restraints excluded: chain H residue 2114 LEU Chi-restraints excluded: chain H residue 2124 ILE Chi-restraints excluded: chain H residue 2129 ASP Chi-restraints excluded: chain H residue 2132 VAL Chi-restraints excluded: chain H residue 2135 HIS Chi-restraints excluded: chain H residue 2136 GLU Chi-restraints excluded: chain H residue 2149 LEU Chi-restraints excluded: chain H residue 2155 LYS Chi-restraints excluded: chain H residue 2156 LEU Chi-restraints excluded: chain H residue 2157 ARG Chi-restraints excluded: chain H residue 2166 GLU Chi-restraints excluded: chain H residue 2202 ARG Chi-restraints excluded: chain H residue 2204 LEU Chi-restraints excluded: chain H residue 2205 LEU Chi-restraints excluded: chain H residue 2208 ASN Chi-restraints excluded: chain H residue 2213 VAL Chi-restraints excluded: chain H residue 2215 LYS Chi-restraints excluded: chain H residue 2246 ILE Chi-restraints excluded: chain H residue 2247 ILE Chi-restraints excluded: chain H residue 2251 CYS Chi-restraints excluded: chain H residue 2253 LEU Chi-restraints excluded: chain H residue 2263 ILE Chi-restraints excluded: chain H residue 2265 GLN Chi-restraints excluded: chain H residue 2268 TYR Chi-restraints excluded: chain H residue 2269 LYS Chi-restraints excluded: chain H residue 2279 PHE Chi-restraints excluded: chain H residue 2284 ASN Chi-restraints excluded: chain H residue 2285 GLN Chi-restraints excluded: chain H residue 2297 PHE Chi-restraints excluded: chain H residue 2298 GLN Chi-restraints excluded: chain H residue 2302 GLN Chi-restraints excluded: chain H residue 2314 TYR Chi-restraints excluded: chain H residue 2317 LEU Chi-restraints excluded: chain H residue 2318 TYR Chi-restraints excluded: chain H residue 2339 LYS Chi-restraints excluded: chain H residue 2341 GLN Chi-restraints excluded: chain H residue 2343 VAL Chi-restraints excluded: chain H residue 2344 LYS Chi-restraints excluded: chain H residue 2345 LYS Chi-restraints excluded: chain H residue 2346 ILE Chi-restraints excluded: chain H residue 2355 ARG Chi-restraints excluded: chain H residue 2360 LYS Chi-restraints excluded: chain H residue 2361 LYS Chi-restraints excluded: chain H residue 2363 LEU Chi-restraints excluded: chain H residue 2367 GLN Chi-restraints excluded: chain H residue 2385 THR Chi-restraints excluded: chain H residue 2390 LEU Chi-restraints excluded: chain H residue 2395 ILE Chi-restraints excluded: chain H residue 2397 GLN Chi-restraints excluded: chain H residue 2400 LEU Chi-restraints excluded: chain H residue 2401 LYS Chi-restraints excluded: chain H residue 2402 GLN Chi-restraints excluded: chain H residue 2404 ASN Chi-restraints excluded: chain H residue 2406 GLU Chi-restraints excluded: chain H residue 2411 PRO Chi-restraints excluded: chain H residue 2422 ASP Chi-restraints excluded: chain H residue 2425 LYS Chi-restraints excluded: chain H residue 2427 ARG Chi-restraints excluded: chain H residue 2432 SER Chi-restraints excluded: chain H residue 2435 GLU Chi-restraints excluded: chain H residue 2442 THR Chi-restraints excluded: chain H residue 2449 ILE Chi-restraints excluded: chain H residue 2452 PHE Chi-restraints excluded: chain H residue 2453 ASN Chi-restraints excluded: chain H residue 2454 ILE Chi-restraints excluded: chain H residue 2455 SER Chi-restraints excluded: chain H residue 2458 THR Chi-restraints excluded: chain H residue 2464 MET Chi-restraints excluded: chain H residue 2474 ASP Chi-restraints excluded: chain H residue 2481 PHE Chi-restraints excluded: chain H residue 2487 VAL Chi-restraints excluded: chain H residue 2494 LEU Chi-restraints excluded: chain H residue 2512 LYS Chi-restraints excluded: chain H residue 2518 PHE Chi-restraints excluded: chain H residue 2519 VAL Chi-restraints excluded: chain H residue 2523 THR Chi-restraints excluded: chain H residue 2529 LEU Chi-restraints excluded: chain H residue 2531 LYS Chi-restraints excluded: chain H residue 2533 HIS Chi-restraints excluded: chain H residue 2535 ASN Chi-restraints excluded: chain H residue 2536 ASP Chi-restraints excluded: chain H residue 2537 LYS Chi-restraints excluded: chain H residue 2542 GLN Chi-restraints excluded: chain H residue 2545 LYS Chi-restraints excluded: chain H residue 2547 MET Chi-restraints excluded: chain H residue 2554 SER Chi-restraints excluded: chain H residue 2555 ASN Chi-restraints excluded: chain H residue 2560 LYS Chi-restraints excluded: chain H residue 2563 LEU Chi-restraints excluded: chain H residue 2564 LYS Chi-restraints excluded: chain H residue 2565 ILE Chi-restraints excluded: chain H residue 2568 GLU Chi-restraints excluded: chain H residue 2579 ASP Chi-restraints excluded: chain H residue 2591 LYS Chi-restraints excluded: chain H residue 2602 SER Chi-restraints excluded: chain H residue 2603 ILE Chi-restraints excluded: chain H residue 2606 TYR Chi-restraints excluded: chain H residue 2615 LEU Chi-restraints excluded: chain H residue 2617 ASN Chi-restraints excluded: chain H residue 2628 ILE Chi-restraints excluded: chain H residue 2630 ILE Chi-restraints excluded: chain H residue 2631 ASP Chi-restraints excluded: chain H residue 2644 ILE Chi-restraints excluded: chain H residue 2650 PHE Chi-restraints excluded: chain H residue 2653 THR Chi-restraints excluded: chain H residue 2662 VAL Chi-restraints excluded: chain H residue 2663 THR Chi-restraints excluded: chain H residue 2665 VAL Chi-restraints excluded: chain H residue 2666 ASP Chi-restraints excluded: chain H residue 2674 GLU Chi-restraints excluded: chain H residue 2676 VAL Chi-restraints excluded: chain H residue 2680 LEU Chi-restraints excluded: chain H residue 2681 ARG Chi-restraints excluded: chain H residue 2684 TYR Chi-restraints excluded: chain H residue 2688 MET Chi-restraints excluded: chain H residue 2695 LYS Chi-restraints excluded: chain H residue 2699 LEU Chi-restraints excluded: chain H residue 2701 SER Chi-restraints excluded: chain H residue 2705 SER Chi-restraints excluded: chain H residue 2709 LYS Chi-restraints excluded: chain H residue 2712 HIS Chi-restraints excluded: chain H residue 2738 ASN Chi-restraints excluded: chain H residue 2739 GLN Chi-restraints excluded: chain H residue 2742 TYR Chi-restraints excluded: chain H residue 2743 ARG Chi-restraints excluded: chain H residue 2748 VAL Chi-restraints excluded: chain H residue 2750 GLU Chi-restraints excluded: chain H residue 2753 MET Chi-restraints excluded: chain H residue 2762 SER Chi-restraints excluded: chain H residue 2763 VAL Chi-restraints excluded: chain H residue 2766 LEU Chi-restraints excluded: chain H residue 2771 THR Chi-restraints excluded: chain H residue 2778 VAL Chi-restraints excluded: chain H residue 2779 ILE Chi-restraints excluded: chain H residue 2784 SER Chi-restraints excluded: chain H residue 2786 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 8.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F1145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1860 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2076 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2397 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2453 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2468 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2485 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F2496 ASN ** F2526 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2575 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2616 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1860 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1916 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2076 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2434 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2485 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H2496 ASN ** H2527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2575 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2616 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3100 r_free = 0.3100 target = 0.037831 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.2682 r_free = 0.2682 target = 0.027590 restraints weight = 482582.823| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.2702 r_free = 0.2702 target = 0.028051 restraints weight = 305642.402| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.2716 r_free = 0.2716 target = 0.028366 restraints weight = 222508.939| |-----------------------------------------------------------------------------| r_work (final): 0.2664 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8866 moved from start: 1.1731 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.042 0.611 34164 Z= 2.727 Angle : 2.890 39.152 46840 Z= 1.489 Chirality : 0.107 0.862 5844 Planarity : 0.019 0.161 6088 Dihedral : 13.986 82.308 5398 Min Nonbonded Distance : 1.505 Molprobity Statistics. All-atom Clashscore : 190.57 Ramachandran Plot: Outliers : 2.57 % Allowed : 54.16 % Favored : 43.27 % Rotamer: Outliers : 33.19 % Allowed : 26.90 % Favored : 39.91 % Cbeta Deviations : 0.92 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.09 % Twisted General : 5.25 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -8.00 (0.08), residues: 3506 helix: -4.92 (0.05), residues: 2022 sheet: -4.65 (0.54), residues: 52 loop : -5.87 (0.11), residues: 1432 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.162 0.011 TRP F1805 HIS 0.032 0.009 HIS F1476 PHE 0.111 0.010 PHE F1780 TYR 0.076 0.009 TYR H1257 ARG 0.037 0.003 ARG H2389 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 14912.08 seconds wall clock time: 265 minutes 13.77 seconds (15913.77 seconds total)