Starting phenix.real_space_refine on Sat Mar 7 08:53:59 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7v7c_31766/03_2026/7v7c_31766.cif Found real_map, /net/cci-nas-00/data/ceres_data/7v7c_31766/03_2026/7v7c_31766.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/7v7c_31766/03_2026/7v7c_31766.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7v7c_31766/03_2026/7v7c_31766.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/7v7c_31766/03_2026/7v7c_31766.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7v7c_31766/03_2026/7v7c_31766.map" } resolution = 3.7 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.034 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 236 5.16 5 C 25580 2.51 5 N 6890 2.21 5 O 7558 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 32 residue(s): 0.05s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 40264 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 8809 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1110, 8809 Classifications: {'peptide': 1110} Link IDs: {'PTRANS': 47, 'TRANS': 1062} Chain breaks: 4 Chain: "B" Number of atoms: 8874 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1133, 8874 Classifications: {'peptide': 1133} Link IDs: {'PTRANS': 41, 'TRANS': 1091} Chain breaks: 2 Chain: "C" Number of atoms: 669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 669 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 4, 'TRANS': 74} Chain: "D" Number of atoms: 1780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1780 Classifications: {'peptide': 220} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 15, 'TRANS': 204} Restraints were copied for chains: E, F, G, H Time building chain proxies: 20.28, per 1000 atoms: 0.50 Number of scatterers: 40264 At special positions: 0 Unit cell: (194.43, 190.133, 171.872, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 236 16.00 O 7558 8.00 N 6890 7.00 C 25580 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS A1019 " - pdb=" SG CYS A1037 " distance=2.03 Simple disulfide: pdb=" SG CYS B 18 " - pdb=" SG CYS B 313 " distance=2.04 Simple disulfide: pdb=" SG CYS E1019 " - pdb=" SG CYS E1037 " distance=2.03 Simple disulfide: pdb=" SG CYS F 18 " - pdb=" SG CYS F 313 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.64 Conformation dependent library (CDL) restraints added in 2.0 seconds 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 9540 Finding SS restraints... Secondary structure from input PDB file: 134 helices and 66 sheets defined 28.9% alpha, 18.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.56 Creating SS restraints... Processing helix chain 'A' and resid 9 through 22 removed outlier: 3.774A pdb=" N LEU A 17 " --> pdb=" O GLU A 13 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N GLN A 20 " --> pdb=" O THR A 16 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N TRP A 21 " --> pdb=" O LEU A 17 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLU A 22 " --> pdb=" O LEU A 18 " (cutoff:3.500A) Processing helix chain 'A' and resid 36 through 48 removed outlier: 4.511A pdb=" N ILE A 42 " --> pdb=" O MET A 38 " (cutoff:3.500A) Processing helix chain 'A' and resid 49 through 53 removed outlier: 3.977A pdb=" N GLY A 52 " --> pdb=" O TYR A 49 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ASP A 53 " --> pdb=" O ARG A 50 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 49 through 53' Processing helix chain 'A' and resid 61 through 66 Processing helix chain 'A' and resid 69 through 80 removed outlier: 3.712A pdb=" N HIS A 73 " --> pdb=" O CYS A 69 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU A 74 " --> pdb=" O MET A 70 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ARG A 76 " --> pdb=" O GLY A 72 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N ILE A 77 " --> pdb=" O HIS A 73 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N LEU A 78 " --> pdb=" O LEU A 74 " (cutoff:3.500A) Processing helix chain 'A' and resid 85 through 95 removed outlier: 3.656A pdb=" N VAL A 89 " --> pdb=" O MET A 85 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ASN A 90 " --> pdb=" O ASN A 86 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N VAL A 93 " --> pdb=" O VAL A 89 " (cutoff:3.500A) Processing helix chain 'A' and resid 98 through 110 removed outlier: 3.563A pdb=" N ALA A 104 " --> pdb=" O PRO A 100 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N ALA A 105 " --> pdb=" O LEU A 101 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ARG A 107 " --> pdb=" O THR A 103 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N LEU A 108 " --> pdb=" O ALA A 104 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N LEU A 110 " --> pdb=" O CYS A 106 " (cutoff:3.500A) Processing helix chain 'A' and resid 111 through 113 No H-bonds generated for 'chain 'A' and resid 111 through 113' Processing helix chain 'A' and resid 126 through 138 removed outlier: 3.892A pdb=" N GLU A 130 " --> pdb=" O GLU A 126 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N PHE A 133 " --> pdb=" O VAL A 129 " (cutoff:3.500A) Processing helix chain 'A' and resid 140 through 148 removed outlier: 4.015A pdb=" N TYR A 146 " --> pdb=" O PRO A 142 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N THR A 148 " --> pdb=" O ARG A 144 " (cutoff:3.500A) Processing helix chain 'A' and resid 151 through 157 Processing helix chain 'A' and resid 157 through 164 removed outlier: 3.672A pdb=" N ALA A 161 " --> pdb=" O ASN A 157 " (cutoff:3.500A) Processing helix chain 'A' and resid 167 through 191 removed outlier: 3.837A pdb=" N LEU A 171 " --> pdb=" O GLU A 167 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ALA A 173 " --> pdb=" O SER A 169 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ARG A 177 " --> pdb=" O ALA A 173 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU A 181 " --> pdb=" O ARG A 177 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LEU A 182 " --> pdb=" O ARG A 178 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N GLN A 183 " --> pdb=" O LEU A 179 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LEU A 184 " --> pdb=" O ARG A 180 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N VAL A 187 " --> pdb=" O GLN A 183 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N ALA A 188 " --> pdb=" O LEU A 184 " (cutoff:3.500A) Processing helix chain 'A' and resid 324 through 338 removed outlier: 3.511A pdb=" N LEU A 334 " --> pdb=" O ILE A 330 " (cutoff:3.500A) Proline residue: A 336 - end of helix Processing helix chain 'A' and resid 343 through 350 Processing helix chain 'A' and resid 351 through 359 Processing helix chain 'A' and resid 367 through 382 removed outlier: 4.344A pdb=" N THR A 371 " --> pdb=" O ASP A 367 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LYS A 376 " --> pdb=" O PHE A 372 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N HIS A 377 " --> pdb=" O GLU A 373 " (cutoff:3.500A) Processing helix chain 'A' and resid 384 through 394 removed outlier: 3.934A pdb=" N GLU A 390 " --> pdb=" O LYS A 386 " (cutoff:3.500A) Processing helix chain 'A' and resid 395 through 401 removed outlier: 3.561A pdb=" N LYS A 399 " --> pdb=" O GLY A 395 " (cutoff:3.500A) Processing helix chain 'A' and resid 409 through 421 removed outlier: 3.743A pdb=" N TYR A 418 " --> pdb=" O SER A 414 " (cutoff:3.500A) Processing helix chain 'A' and resid 425 through 431 removed outlier: 3.916A pdb=" N ARG A 429 " --> pdb=" O ASP A 425 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N CYS A 431 " --> pdb=" O MET A 427 " (cutoff:3.500A) Processing helix chain 'A' and resid 435 through 451 removed outlier: 4.440A pdb=" N SER A 439 " --> pdb=" O HIS A 435 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ASN A 443 " --> pdb=" O SER A 439 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N TRP A 447 " --> pdb=" O ASN A 443 " (cutoff:3.500A) Processing helix chain 'A' and resid 455 through 468 removed outlier: 3.613A pdb=" N HIS A 459 " --> pdb=" O SER A 455 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N THR A 461 " --> pdb=" O CYS A 457 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N MET A 462 " --> pdb=" O CYS A 458 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N PHE A 464 " --> pdb=" O ALA A 460 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ILE A 466 " --> pdb=" O MET A 462 " (cutoff:3.500A) Processing helix chain 'A' and resid 470 through 480 removed outlier: 3.570A pdb=" N LEU A 474 " --> pdb=" O PHE A 470 " (cutoff:3.500A) Processing helix chain 'A' and resid 482 through 491 removed outlier: 3.933A pdb=" N ASN A 488 " --> pdb=" O ARG A 484 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N LEU A 489 " --> pdb=" O ARG A 485 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ILE A 490 " --> pdb=" O LEU A 486 " (cutoff:3.500A) Processing helix chain 'A' and resid 507 through 512 removed outlier: 3.687A pdb=" N ALA A 512 " --> pdb=" O ASP A 508 " (cutoff:3.500A) Processing helix chain 'A' and resid 512 through 541 removed outlier: 4.007A pdb=" N LYS A 518 " --> pdb=" O ARG A 514 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ALA A 530 " --> pdb=" O LYS A 526 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N ALA A 533 " --> pdb=" O GLU A 529 " (cutoff:3.500A) Processing helix chain 'A' and resid 567 through 576 removed outlier: 3.623A pdb=" N GLU A 573 " --> pdb=" O VAL A 569 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N PHE A 574 " --> pdb=" O GLU A 570 " (cutoff:3.500A) Processing helix chain 'A' and resid 577 through 579 No H-bonds generated for 'chain 'A' and resid 577 through 579' Processing helix chain 'A' and resid 585 through 595 removed outlier: 4.181A pdb=" N PHE A 591 " --> pdb=" O PRO A 587 " (cutoff:3.500A) Processing helix chain 'A' and resid 596 through 607 Processing helix chain 'A' and resid 615 through 631 removed outlier: 3.525A pdb=" N ILE A 629 " --> pdb=" O ASP A 625 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU A 630 " --> pdb=" O VAL A 626 " (cutoff:3.500A) Processing helix chain 'A' and resid 633 through 638 removed outlier: 3.677A pdb=" N GLN A 637 " --> pdb=" O VAL A 633 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU A 638 " --> pdb=" O PRO A 634 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 633 through 638' Processing helix chain 'A' and resid 639 through 641 No H-bonds generated for 'chain 'A' and resid 639 through 641' Processing helix chain 'A' and resid 657 through 668 removed outlier: 4.023A pdb=" N ILE A 661 " --> pdb=" O VAL A 657 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N GLY A 668 " --> pdb=" O GLY A 664 " (cutoff:3.500A) Processing helix chain 'A' and resid 675 through 690 removed outlier: 3.511A pdb=" N GLN A 683 " --> pdb=" O LYS A 679 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ILE A 684 " --> pdb=" O SER A 680 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ILE A 685 " --> pdb=" O ALA A 681 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N CYS A 688 " --> pdb=" O ILE A 684 " (cutoff:3.500A) Processing helix chain 'A' and resid 717 through 732 Processing helix chain 'A' and resid 733 through 742 removed outlier: 3.789A pdb=" N VAL A 737 " --> pdb=" O ASN A 733 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LEU A 739 " --> pdb=" O ILE A 735 " (cutoff:3.500A) Processing helix chain 'A' and resid 750 through 766 removed outlier: 3.705A pdb=" N ALA A 761 " --> pdb=" O LEU A 757 " (cutoff:3.500A) Processing helix chain 'A' and resid 768 through 778 removed outlier: 3.942A pdb=" N GLN A 773 " --> pdb=" O SER A 769 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N LYS A 777 " --> pdb=" O GLN A 773 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LEU A 778 " --> pdb=" O ILE A 774 " (cutoff:3.500A) Processing helix chain 'A' and resid 794 through 798 Processing helix chain 'A' and resid 801 through 816 removed outlier: 3.735A pdb=" N GLU A 811 " --> pdb=" O LYS A 807 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N VAL A 816 " --> pdb=" O LEU A 812 " (cutoff:3.500A) Processing helix chain 'A' and resid 828 through 840 removed outlier: 3.581A pdb=" N GLN A 833 " --> pdb=" O LEU A 829 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LYS A 834 " --> pdb=" O ALA A 830 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ALA A 835 " --> pdb=" O ARG A 831 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N VAL A 837 " --> pdb=" O GLN A 833 " (cutoff:3.500A) Processing helix chain 'A' and resid 847 through 861 removed outlier: 4.244A pdb=" N LEU A 853 " --> pdb=" O GLU A 849 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N SER A 860 " --> pdb=" O ASN A 856 " (cutoff:3.500A) Processing helix chain 'A' and resid 866 through 874 removed outlier: 4.193A pdb=" N LYS A 872 " --> pdb=" O THR A 868 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLU A 873 " --> pdb=" O VAL A 869 " (cutoff:3.500A) Processing helix chain 'A' and resid 1003 through 1017 Processing helix chain 'A' and resid 1049 through 1057 Processing helix chain 'A' and resid 1068 through 1075 Processing helix chain 'A' and resid 1292 through 1295 removed outlier: 3.667A pdb=" N ASP A1295 " --> pdb=" O PRO A1292 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1292 through 1295' Processing helix chain 'B' and resid 1044 through 1059 removed outlier: 3.868A pdb=" N ASN B1049 " --> pdb=" O GLU B1045 " (cutoff:3.500A) Processing helix chain 'B' and resid 1069 through 1074 Processing helix chain 'B' and resid 1091 through 1095 Processing helix chain 'B' and resid 1096 through 1100 Processing helix chain 'B' and resid 1101 through 1109 removed outlier: 4.624A pdb=" N GLU B1107 " --> pdb=" O PRO B1103 " (cutoff:3.500A) Processing helix chain 'B' and resid 1125 through 1138 removed outlier: 3.540A pdb=" N LEU B1129 " --> pdb=" O THR B1125 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LYS B1131 " --> pdb=" O ASP B1127 " (cutoff:3.500A) Processing helix chain 'C' and resid 14 through 19 Processing helix chain 'C' and resid 19 through 31 removed outlier: 4.312A pdb=" N GLU C 24 " --> pdb=" O LEU C 20 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N GLU C 25 " --> pdb=" O GLU C 21 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ALA C 30 " --> pdb=" O LEU C 26 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N VAL C 31 " --> pdb=" O LYS C 27 " (cutoff:3.500A) Processing helix chain 'C' and resid 35 through 48 removed outlier: 4.119A pdb=" N LEU C 39 " --> pdb=" O PRO C 35 " (cutoff:3.500A) Processing helix chain 'C' and resid 56 through 72 removed outlier: 3.603A pdb=" N ILE C 61 " --> pdb=" O VAL C 57 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ILE C 70 " --> pdb=" O GLN C 66 " (cutoff:3.500A) Processing helix chain 'D' and resid 96 through 106 removed outlier: 4.320A pdb=" N HIS D 101 " --> pdb=" O TRP D 98 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LEU D 102 " --> pdb=" O LYS D 99 " (cutoff:3.500A) removed outlier: 5.361A pdb=" N SER D 103 " --> pdb=" O LYS D 100 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N GLY D 104 " --> pdb=" O HIS D 101 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N PHE D 106 " --> pdb=" O SER D 103 " (cutoff:3.500A) Processing helix chain 'D' and resid 110 through 125 removed outlier: 3.546A pdb=" N GLY D 116 " --> pdb=" O ILE D 112 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N PHE D 117 " --> pdb=" O LYS D 113 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N ALA D 119 " --> pdb=" O MET D 115 " (cutoff:3.500A) Processing helix chain 'D' and resid 130 through 135 removed outlier: 4.083A pdb=" N PHE D 135 " --> pdb=" O PRO D 131 " (cutoff:3.500A) Processing helix chain 'D' and resid 176 through 190 removed outlier: 3.585A pdb=" N TYR D 183 " --> pdb=" O LEU D 179 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N LYS D 184 " --> pdb=" O GLU D 180 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N GLU D 185 " --> pdb=" O ASN D 181 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU D 186 " --> pdb=" O ILE D 182 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N THR D 188 " --> pdb=" O LYS D 184 " (cutoff:3.500A) Processing helix chain 'D' and resid 230 through 240 removed outlier: 3.598A pdb=" N PHE D 234 " --> pdb=" O GLY D 230 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N THR D 235 " --> pdb=" O TRP D 231 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N VAL D 238 " --> pdb=" O PHE D 234 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N SER D 240 " --> pdb=" O ASP D 236 " (cutoff:3.500A) Processing helix chain 'D' and resid 255 through 262 removed outlier: 3.635A pdb=" N LYS D 260 " --> pdb=" O SER D 256 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N LYS D 261 " --> pdb=" O TYR D 257 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLY D 262 " --> pdb=" O ALA D 258 " (cutoff:3.500A) Processing helix chain 'D' and resid 292 through 297 removed outlier: 3.955A pdb=" N THR D 296 " --> pdb=" O PHE D 293 " (cutoff:3.500A) Processing helix chain 'D' and resid 298 through 303 Processing helix chain 'E' and resid 9 through 22 removed outlier: 3.774A pdb=" N LEU E 17 " --> pdb=" O GLU E 13 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N GLN E 20 " --> pdb=" O THR E 16 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N TRP E 21 " --> pdb=" O LEU E 17 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLU E 22 " --> pdb=" O LEU E 18 " (cutoff:3.500A) Processing helix chain 'E' and resid 36 through 48 removed outlier: 4.511A pdb=" N ILE E 42 " --> pdb=" O MET E 38 " (cutoff:3.500A) Processing helix chain 'E' and resid 49 through 53 removed outlier: 3.976A pdb=" N GLY E 52 " --> pdb=" O TYR E 49 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ASP E 53 " --> pdb=" O ARG E 50 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 49 through 53' Processing helix chain 'E' and resid 61 through 66 Processing helix chain 'E' and resid 69 through 80 removed outlier: 3.712A pdb=" N HIS E 73 " --> pdb=" O CYS E 69 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU E 74 " --> pdb=" O MET E 70 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ARG E 76 " --> pdb=" O GLY E 72 " (cutoff:3.500A) removed outlier: 4.881A pdb=" N ILE E 77 " --> pdb=" O HIS E 73 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N LEU E 78 " --> pdb=" O LEU E 74 " (cutoff:3.500A) Processing helix chain 'E' and resid 85 through 95 removed outlier: 3.655A pdb=" N VAL E 89 " --> pdb=" O MET E 85 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ASN E 90 " --> pdb=" O ASN E 86 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N VAL E 93 " --> pdb=" O VAL E 89 " (cutoff:3.500A) Processing helix chain 'E' and resid 98 through 110 removed outlier: 3.563A pdb=" N ALA E 104 " --> pdb=" O PRO E 100 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N ALA E 105 " --> pdb=" O LEU E 101 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ARG E 107 " --> pdb=" O THR E 103 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N LEU E 108 " --> pdb=" O ALA E 104 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N LEU E 110 " --> pdb=" O CYS E 106 " (cutoff:3.500A) Processing helix chain 'E' and resid 111 through 113 No H-bonds generated for 'chain 'E' and resid 111 through 113' Processing helix chain 'E' and resid 126 through 138 removed outlier: 3.891A pdb=" N GLU E 130 " --> pdb=" O GLU E 126 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N PHE E 133 " --> pdb=" O VAL E 129 " (cutoff:3.500A) Processing helix chain 'E' and resid 140 through 148 removed outlier: 4.016A pdb=" N TYR E 146 " --> pdb=" O PRO E 142 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N THR E 148 " --> pdb=" O ARG E 144 " (cutoff:3.500A) Processing helix chain 'E' and resid 151 through 157 Processing helix chain 'E' and resid 157 through 164 removed outlier: 3.672A pdb=" N ALA E 161 " --> pdb=" O ASN E 157 " (cutoff:3.500A) Processing helix chain 'E' and resid 167 through 191 removed outlier: 3.837A pdb=" N LEU E 171 " --> pdb=" O GLU E 167 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ALA E 173 " --> pdb=" O SER E 169 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ARG E 177 " --> pdb=" O ALA E 173 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU E 181 " --> pdb=" O ARG E 177 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N LEU E 182 " --> pdb=" O ARG E 178 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N GLN E 183 " --> pdb=" O LEU E 179 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU E 184 " --> pdb=" O ARG E 180 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N VAL E 187 " --> pdb=" O GLN E 183 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N ALA E 188 " --> pdb=" O LEU E 184 " (cutoff:3.500A) Processing helix chain 'E' and resid 324 through 338 removed outlier: 3.511A pdb=" N LEU E 334 " --> pdb=" O ILE E 330 " (cutoff:3.500A) Proline residue: E 336 - end of helix Processing helix chain 'E' and resid 343 through 350 Processing helix chain 'E' and resid 351 through 359 Processing helix chain 'E' and resid 367 through 382 removed outlier: 4.344A pdb=" N THR E 371 " --> pdb=" O ASP E 367 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LYS E 376 " --> pdb=" O PHE E 372 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N HIS E 377 " --> pdb=" O GLU E 373 " (cutoff:3.500A) Processing helix chain 'E' and resid 384 through 394 removed outlier: 3.934A pdb=" N GLU E 390 " --> pdb=" O LYS E 386 " (cutoff:3.500A) Processing helix chain 'E' and resid 395 through 401 removed outlier: 3.562A pdb=" N LYS E 399 " --> pdb=" O GLY E 395 " (cutoff:3.500A) Processing helix chain 'E' and resid 409 through 421 removed outlier: 3.743A pdb=" N TYR E 418 " --> pdb=" O SER E 414 " (cutoff:3.500A) Processing helix chain 'E' and resid 425 through 431 removed outlier: 3.916A pdb=" N ARG E 429 " --> pdb=" O ASP E 425 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N CYS E 431 " --> pdb=" O MET E 427 " (cutoff:3.500A) Processing helix chain 'E' and resid 435 through 451 removed outlier: 4.440A pdb=" N SER E 439 " --> pdb=" O HIS E 435 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ASN E 443 " --> pdb=" O SER E 439 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N TRP E 447 " --> pdb=" O ASN E 443 " (cutoff:3.500A) Processing helix chain 'E' and resid 455 through 468 removed outlier: 3.613A pdb=" N HIS E 459 " --> pdb=" O SER E 455 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N THR E 461 " --> pdb=" O CYS E 457 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N MET E 462 " --> pdb=" O CYS E 458 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N PHE E 464 " --> pdb=" O ALA E 460 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ILE E 466 " --> pdb=" O MET E 462 " (cutoff:3.500A) Processing helix chain 'E' and resid 470 through 480 removed outlier: 3.570A pdb=" N LEU E 474 " --> pdb=" O PHE E 470 " (cutoff:3.500A) Processing helix chain 'E' and resid 482 through 491 removed outlier: 3.933A pdb=" N ASN E 488 " --> pdb=" O ARG E 484 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N LEU E 489 " --> pdb=" O ARG E 485 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ILE E 490 " --> pdb=" O LEU E 486 " (cutoff:3.500A) Processing helix chain 'E' and resid 507 through 512 removed outlier: 3.689A pdb=" N ALA E 512 " --> pdb=" O ASP E 508 " (cutoff:3.500A) Processing helix chain 'E' and resid 512 through 541 removed outlier: 4.007A pdb=" N LYS E 518 " --> pdb=" O ARG E 514 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ALA E 530 " --> pdb=" O LYS E 526 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ALA E 533 " --> pdb=" O GLU E 529 " (cutoff:3.500A) Processing helix chain 'E' and resid 567 through 576 removed outlier: 3.623A pdb=" N GLU E 573 " --> pdb=" O VAL E 569 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N PHE E 574 " --> pdb=" O GLU E 570 " (cutoff:3.500A) Processing helix chain 'E' and resid 577 through 579 No H-bonds generated for 'chain 'E' and resid 577 through 579' Processing helix chain 'E' and resid 585 through 595 removed outlier: 4.182A pdb=" N PHE E 591 " --> pdb=" O PRO E 587 " (cutoff:3.500A) Processing helix chain 'E' and resid 596 through 607 Processing helix chain 'E' and resid 615 through 631 removed outlier: 3.524A pdb=" N ILE E 629 " --> pdb=" O ASP E 625 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU E 630 " --> pdb=" O VAL E 626 " (cutoff:3.500A) Processing helix chain 'E' and resid 633 through 638 removed outlier: 3.676A pdb=" N GLN E 637 " --> pdb=" O VAL E 633 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU E 638 " --> pdb=" O PRO E 634 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 633 through 638' Processing helix chain 'E' and resid 639 through 641 No H-bonds generated for 'chain 'E' and resid 639 through 641' Processing helix chain 'E' and resid 657 through 668 removed outlier: 4.022A pdb=" N ILE E 661 " --> pdb=" O VAL E 657 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N GLY E 668 " --> pdb=" O GLY E 664 " (cutoff:3.500A) Processing helix chain 'E' and resid 675 through 690 removed outlier: 3.511A pdb=" N GLN E 683 " --> pdb=" O LYS E 679 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ILE E 684 " --> pdb=" O SER E 680 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ILE E 685 " --> pdb=" O ALA E 681 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N CYS E 688 " --> pdb=" O ILE E 684 " (cutoff:3.500A) Processing helix chain 'E' and resid 717 through 732 Processing helix chain 'E' and resid 733 through 742 removed outlier: 3.789A pdb=" N VAL E 737 " --> pdb=" O ASN E 733 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LEU E 739 " --> pdb=" O ILE E 735 " (cutoff:3.500A) Processing helix chain 'E' and resid 750 through 766 removed outlier: 3.705A pdb=" N ALA E 761 " --> pdb=" O LEU E 757 " (cutoff:3.500A) Processing helix chain 'E' and resid 768 through 778 removed outlier: 3.942A pdb=" N GLN E 773 " --> pdb=" O SER E 769 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYS E 777 " --> pdb=" O GLN E 773 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LEU E 778 " --> pdb=" O ILE E 774 " (cutoff:3.500A) Processing helix chain 'E' and resid 794 through 798 Processing helix chain 'E' and resid 801 through 816 removed outlier: 3.735A pdb=" N GLU E 811 " --> pdb=" O LYS E 807 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N VAL E 816 " --> pdb=" O LEU E 812 " (cutoff:3.500A) Processing helix chain 'E' and resid 828 through 840 removed outlier: 3.581A pdb=" N GLN E 833 " --> pdb=" O LEU E 829 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LYS E 834 " --> pdb=" O ALA E 830 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA E 835 " --> pdb=" O ARG E 831 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N VAL E 837 " --> pdb=" O GLN E 833 " (cutoff:3.500A) Processing helix chain 'E' and resid 847 through 861 removed outlier: 4.244A pdb=" N LEU E 853 " --> pdb=" O GLU E 849 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N SER E 860 " --> pdb=" O ASN E 856 " (cutoff:3.500A) Processing helix chain 'E' and resid 866 through 874 removed outlier: 4.193A pdb=" N LYS E 872 " --> pdb=" O THR E 868 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLU E 873 " --> pdb=" O VAL E 869 " (cutoff:3.500A) Processing helix chain 'E' and resid 1003 through 1017 Processing helix chain 'E' and resid 1049 through 1057 Processing helix chain 'E' and resid 1068 through 1075 Processing helix chain 'E' and resid 1292 through 1295 removed outlier: 3.667A pdb=" N ASP E1295 " --> pdb=" O PRO E1292 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1292 through 1295' Processing helix chain 'F' and resid 1044 through 1059 removed outlier: 3.868A pdb=" N ASN F1049 " --> pdb=" O GLU F1045 " (cutoff:3.500A) Processing helix chain 'F' and resid 1069 through 1074 Processing helix chain 'F' and resid 1091 through 1095 Processing helix chain 'F' and resid 1096 through 1100 Processing helix chain 'F' and resid 1101 through 1109 removed outlier: 4.624A pdb=" N GLU F1107 " --> pdb=" O PRO F1103 " (cutoff:3.500A) Processing helix chain 'F' and resid 1125 through 1138 removed outlier: 3.539A pdb=" N LEU F1129 " --> pdb=" O THR F1125 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LYS F1131 " --> pdb=" O ASP F1127 " (cutoff:3.500A) Processing helix chain 'G' and resid 14 through 19 Processing helix chain 'G' and resid 19 through 31 removed outlier: 4.311A pdb=" N GLU G 24 " --> pdb=" O LEU G 20 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N GLU G 25 " --> pdb=" O GLU G 21 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ALA G 30 " --> pdb=" O LEU G 26 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N VAL G 31 " --> pdb=" O LYS G 27 " (cutoff:3.500A) Processing helix chain 'G' and resid 35 through 48 removed outlier: 4.119A pdb=" N LEU G 39 " --> pdb=" O PRO G 35 " (cutoff:3.500A) Processing helix chain 'G' and resid 56 through 72 removed outlier: 3.603A pdb=" N ILE G 61 " --> pdb=" O VAL G 57 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ILE G 70 " --> pdb=" O GLN G 66 " (cutoff:3.500A) Processing helix chain 'H' and resid 96 through 106 removed outlier: 4.321A pdb=" N HIS H 101 " --> pdb=" O TRP H 98 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LEU H 102 " --> pdb=" O LYS H 99 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N SER H 103 " --> pdb=" O LYS H 100 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N GLY H 104 " --> pdb=" O HIS H 101 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N PHE H 106 " --> pdb=" O SER H 103 " (cutoff:3.500A) Processing helix chain 'H' and resid 110 through 125 removed outlier: 3.545A pdb=" N GLY H 116 " --> pdb=" O ILE H 112 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N PHE H 117 " --> pdb=" O LYS H 113 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N ALA H 119 " --> pdb=" O MET H 115 " (cutoff:3.500A) Processing helix chain 'H' and resid 130 through 135 removed outlier: 4.083A pdb=" N PHE H 135 " --> pdb=" O PRO H 131 " (cutoff:3.500A) Processing helix chain 'H' and resid 176 through 190 removed outlier: 3.585A pdb=" N TYR H 183 " --> pdb=" O LEU H 179 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N LYS H 184 " --> pdb=" O GLU H 180 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N GLU H 185 " --> pdb=" O ASN H 181 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU H 186 " --> pdb=" O ILE H 182 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N THR H 188 " --> pdb=" O LYS H 184 " (cutoff:3.500A) Processing helix chain 'H' and resid 230 through 240 removed outlier: 3.599A pdb=" N PHE H 234 " --> pdb=" O GLY H 230 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N THR H 235 " --> pdb=" O TRP H 231 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL H 238 " --> pdb=" O PHE H 234 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N SER H 240 " --> pdb=" O ASP H 236 " (cutoff:3.500A) Processing helix chain 'H' and resid 255 through 262 removed outlier: 3.634A pdb=" N LYS H 260 " --> pdb=" O SER H 256 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N LYS H 261 " --> pdb=" O TYR H 257 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLY H 262 " --> pdb=" O ALA H 258 " (cutoff:3.500A) Processing helix chain 'H' and resid 292 through 297 removed outlier: 3.955A pdb=" N THR H 296 " --> pdb=" O PHE H 293 " (cutoff:3.500A) Processing helix chain 'H' and resid 298 through 303 Processing sheet with id=AA1, first strand: chain 'A' and resid 645 through 647 removed outlier: 3.572A pdb=" N VAL A 646 " --> pdb=" O VAL A 654 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL A 654 " --> pdb=" O VAL A 646 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA1 Processing sheet with id=AA2, first strand: chain 'A' and resid 1080 through 1086 removed outlier: 6.198A pdb=" N GLU A1388 " --> pdb=" O PRO A1082 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N SER A1084 " --> pdb=" O LEU A1386 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N ASP A1381 " --> pdb=" O GLN A1372 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N VAL A1368 " --> pdb=" O ARG A1385 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ASP A1356 " --> pdb=" O ILE A1369 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N ASN A1371 " --> pdb=" O ILE A1354 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N ILE A1354 " --> pdb=" O ASN A1371 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 1096 through 1098 removed outlier: 6.389A pdb=" N GLY A1111 " --> pdb=" O THR A1097 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LEU A1110 " --> pdb=" O LYS A1118 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N ALA A1129 " --> pdb=" O LEU A1119 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 1140 through 1143 removed outlier: 3.791A pdb=" N LEU A1150 " --> pdb=" O TRP A1164 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N HIS A1174 " --> pdb=" O LEU A1163 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 1181 through 1184 removed outlier: 3.745A pdb=" N TYR A1181 " --> pdb=" O THR A1195 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N ALA A1200 " --> pdb=" O THR A1213 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N THR A1213 " --> pdb=" O ALA A1200 " (cutoff:3.500A) removed outlier: 6.791A pdb=" N ILE A1202 " --> pdb=" O LEU A1211 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 1242 through 1245 removed outlier: 6.645A pdb=" N LEU A1243 " --> pdb=" O ILE A1252 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLN A1250 " --> pdb=" O ASP A1245 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 1265 through 1266 removed outlier: 3.509A pdb=" N HIS A1289 " --> pdb=" O ILE A1279 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 1297 through 1301 removed outlier: 3.542A pdb=" N ALA A1311 " --> pdb=" O ARG A1298 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ASN A1338 " --> pdb=" O PRO A1344 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 1004 through 1008 removed outlier: 6.270A pdb=" N GLY B1031 " --> pdb=" O ASN B1005 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N PHE B1007 " --> pdb=" O LEU B1029 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N LEU B1029 " --> pdb=" O PHE B1007 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N GLY B1026 " --> pdb=" O SER B1042 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N SER B1042 " --> pdb=" O GLY B1026 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLY B1038 " --> pdb=" O PHE B1030 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N ILE B1037 " --> pdb=" O ALA B 9 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 18 through 21 removed outlier: 3.679A pdb=" N LYS B 53 " --> pdb=" O ILE B 41 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 63 through 67 removed outlier: 3.603A pdb=" N VAL B 63 " --> pdb=" O LEU B 80 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ALA B 86 " --> pdb=" O HIS B 105 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N HIS B 105 " --> pdb=" O ALA B 86 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N ILE B 88 " --> pdb=" O ARG B 103 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 121 through 124 Processing sheet with id=AB4, first strand: chain 'B' and resid 164 through 169 removed outlier: 6.591A pdb=" N VAL B 181 " --> pdb=" O ILE B 165 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N VAL B 167 " --> pdb=" O CYS B 179 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N CYS B 179 " --> pdb=" O VAL B 167 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N PHE B 169 " --> pdb=" O THR B 177 " (cutoff:3.500A) removed outlier: 7.153A pdb=" N THR B 177 " --> pdb=" O PHE B 169 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ILE B 178 " --> pdb=" O TYR B 193 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLU B 194 " --> pdb=" O ASN B 203 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 218 through 222 removed outlier: 3.698A pdb=" N GLY B 228 " --> pdb=" O VAL B 222 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 237 through 240 removed outlier: 3.621A pdb=" N LEU B 246 " --> pdb=" O TYR B 239 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 258 through 263 removed outlier: 6.879A pdb=" N GLY B 274 " --> pdb=" O VAL B 259 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N HIS B 261 " --> pdb=" O LEU B 272 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N LEU B 272 " --> pdb=" O HIS B 261 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU B 273 " --> pdb=" O PHE B 281 " (cutoff:3.500A) removed outlier: 5.065A pdb=" N ARG B 279 " --> pdb=" O ASP B 275 " (cutoff:3.500A) removed outlier: 7.495A pdb=" N LEU B 280 " --> pdb=" O LEU B 304 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N LEU B 304 " --> pdb=" O LEU B 280 " (cutoff:3.500A) removed outlier: 6.343A pdb=" N MET B 282 " --> pdb=" O VAL B 302 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N VAL B 302 " --> pdb=" O MET B 282 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N LEU B 284 " --> pdb=" O LEU B 300 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N LEU B 300 " --> pdb=" O LEU B 284 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N GLU B 286 " --> pdb=" O LYS B 298 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 313 through 318 removed outlier: 3.663A pdb=" N GLY B 325 " --> pdb=" O CYS B 313 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N VAL B 321 " --> pdb=" O LEU B 317 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N SER B 331 " --> pdb=" O THR B 352 " (cutoff:3.500A) removed outlier: 5.228A pdb=" N THR B 352 " --> pdb=" O SER B 331 " (cutoff:3.500A) removed outlier: 5.161A pdb=" N LEU B 333 " --> pdb=" O MET B 350 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 362 through 365 Processing sheet with id=AC1, first strand: chain 'B' and resid 400 through 402 removed outlier: 3.620A pdb=" N ILE B 701 " --> pdb=" O ALA B 400 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 427 through 428 removed outlier: 3.677A pdb=" N VAL B 435 " --> pdb=" O THR B 446 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 469 through 471 Processing sheet with id=AC4, first strand: chain 'B' and resid 500 through 503 removed outlier: 3.544A pdb=" N VAL B 508 " --> pdb=" O LEU B 519 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N VAL B 510 " --> pdb=" O TYR B 517 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N TYR B 518 " --> pdb=" O SER B 530 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N SER B 530 " --> pdb=" O TYR B 518 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N GLN B 520 " --> pdb=" O GLN B 528 " (cutoff:3.500A) removed outlier: 5.904A pdb=" N GLN B 528 " --> pdb=" O GLN B 520 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N HIS B 522 " --> pdb=" O LEU B 526 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N LEU B 526 " --> pdb=" O HIS B 522 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 538 through 540 removed outlier: 7.147A pdb=" N GLY B 559 " --> pdb=" O ALA B 539 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 568 through 569 Processing sheet with id=AC7, first strand: chain 'B' and resid 588 through 595 removed outlier: 4.231A pdb=" N ILE B 591 " --> pdb=" O LEU B 603 " (cutoff:3.500A) removed outlier: 6.060A pdb=" N LEU B 603 " --> pdb=" O ILE B 591 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N MET B 593 " --> pdb=" O TYR B 601 " (cutoff:3.500A) removed outlier: 6.921A pdb=" N TYR B 601 " --> pdb=" O MET B 593 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N CYS B 604 " --> pdb=" O PHE B 612 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N PHE B 612 " --> pdb=" O CYS B 604 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ALA B 610 " --> pdb=" O LEU B 606 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 637 through 640 removed outlier: 3.551A pdb=" N SER B 669 " --> pdb=" O VAL B 658 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 720 through 726 removed outlier: 6.385A pdb=" N LEU B 736 " --> pdb=" O ARG B 722 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ILE B 724 " --> pdb=" O GLY B 734 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N GLY B 734 " --> pdb=" O ILE B 724 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 720 through 726 removed outlier: 6.385A pdb=" N LEU B 736 " --> pdb=" O ARG B 722 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ILE B 724 " --> pdb=" O GLY B 734 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N GLY B 734 " --> pdb=" O ILE B 724 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ILE B 794 " --> pdb=" O PHE B 733 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ASN B 790 " --> pdb=" O SER B 737 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 811 through 817 removed outlier: 5.136A pdb=" N ALA B 813 " --> pdb=" O ALA B 834 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ALA B 834 " --> pdb=" O ALA B 813 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ARG B 847 " --> pdb=" O THR B 833 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE B 848 " --> pdb=" O GLU B 863 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N GLU B 863 " --> pdb=" O ILE B 848 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N VAL B 850 " --> pdb=" O VAL B 861 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 874 through 876 Processing sheet with id=AD4, first strand: chain 'B' and resid 913 through 917 removed outlier: 3.534A pdb=" N TYR B 913 " --> pdb=" O GLY B 924 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLY B 924 " --> pdb=" O TYR B 913 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE B 920 " --> pdb=" O LYS B 917 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N VAL B 930 " --> pdb=" O ARG B 947 " (cutoff:3.500A) removed outlier: 5.579A pdb=" N ARG B 947 " --> pdb=" O VAL B 930 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N LEU B 932 " --> pdb=" O ILE B 945 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILE B 945 " --> pdb=" O LEU B 932 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLU B 943 " --> pdb=" O ALA B 934 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N ASN B 941 " --> pdb=" O LYS B 936 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 954 through 959 removed outlier: 4.187A pdb=" N ALA B 956 " --> pdb=" O ALA B 968 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N ASN B 973 " --> pdb=" O GLU B 969 " (cutoff:3.500A) removed outlier: 6.863A pdb=" N LEU B 974 " --> pdb=" O LEU B 997 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N LEU B 997 " --> pdb=" O LEU B 974 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N VAL B 976 " --> pdb=" O VAL B 995 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'D' and resid 148 through 150 removed outlier: 7.065A pdb=" N VAL D 148 " --> pdb=" O LEU D 210 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD6 Processing sheet with id=AD7, first strand: chain 'E' and resid 645 through 647 removed outlier: 3.571A pdb=" N VAL E 646 " --> pdb=" O VAL E 654 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL E 654 " --> pdb=" O VAL E 646 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD7 Processing sheet with id=AD8, first strand: chain 'E' and resid 1080 through 1086 removed outlier: 6.199A pdb=" N GLU E1388 " --> pdb=" O PRO E1082 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N SER E1084 " --> pdb=" O LEU E1386 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N ASP E1381 " --> pdb=" O GLN E1372 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N VAL E1368 " --> pdb=" O ARG E1385 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ASP E1356 " --> pdb=" O ILE E1369 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N ASN E1371 " --> pdb=" O ILE E1354 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N ILE E1354 " --> pdb=" O ASN E1371 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'E' and resid 1096 through 1098 removed outlier: 6.387A pdb=" N GLY E1111 " --> pdb=" O THR E1097 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU E1110 " --> pdb=" O LYS E1118 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N ALA E1129 " --> pdb=" O LEU E1119 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'E' and resid 1140 through 1143 removed outlier: 3.791A pdb=" N LEU E1150 " --> pdb=" O TRP E1164 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N HIS E1174 " --> pdb=" O LEU E1163 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'E' and resid 1181 through 1184 removed outlier: 3.744A pdb=" N TYR E1181 " --> pdb=" O THR E1195 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N ALA E1200 " --> pdb=" O THR E1213 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N THR E1213 " --> pdb=" O ALA E1200 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N ILE E1202 " --> pdb=" O LEU E1211 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'E' and resid 1242 through 1245 removed outlier: 6.644A pdb=" N LEU E1243 " --> pdb=" O ILE E1252 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLN E1250 " --> pdb=" O ASP E1245 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'E' and resid 1265 through 1266 removed outlier: 3.509A pdb=" N HIS E1289 " --> pdb=" O ILE E1279 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'E' and resid 1297 through 1301 removed outlier: 3.541A pdb=" N ALA E1311 " --> pdb=" O ARG E1298 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ASN E1338 " --> pdb=" O PRO E1344 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'F' and resid 1004 through 1008 removed outlier: 6.271A pdb=" N GLY F1031 " --> pdb=" O ASN F1005 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N PHE F1007 " --> pdb=" O LEU F1029 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N LEU F1029 " --> pdb=" O PHE F1007 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N GLY F1026 " --> pdb=" O SER F1042 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N SER F1042 " --> pdb=" O GLY F1026 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLY F1038 " --> pdb=" O PHE F1030 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N ILE F1037 " --> pdb=" O ALA F 9 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'F' and resid 18 through 21 removed outlier: 3.678A pdb=" N LYS F 53 " --> pdb=" O ILE F 41 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'F' and resid 63 through 67 removed outlier: 3.603A pdb=" N VAL F 63 " --> pdb=" O LEU F 80 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N ALA F 86 " --> pdb=" O HIS F 105 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N HIS F 105 " --> pdb=" O ALA F 86 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N ILE F 88 " --> pdb=" O ARG F 103 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'F' and resid 121 through 124 Processing sheet with id=AF1, first strand: chain 'F' and resid 164 through 169 removed outlier: 6.592A pdb=" N VAL F 181 " --> pdb=" O ILE F 165 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N VAL F 167 " --> pdb=" O CYS F 179 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N CYS F 179 " --> pdb=" O VAL F 167 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N PHE F 169 " --> pdb=" O THR F 177 " (cutoff:3.500A) removed outlier: 7.154A pdb=" N THR F 177 " --> pdb=" O PHE F 169 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ILE F 178 " --> pdb=" O TYR F 193 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLU F 194 " --> pdb=" O ASN F 203 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'F' and resid 218 through 222 removed outlier: 3.699A pdb=" N GLY F 228 " --> pdb=" O VAL F 222 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'F' and resid 237 through 240 removed outlier: 3.620A pdb=" N LEU F 246 " --> pdb=" O TYR F 239 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'F' and resid 258 through 263 removed outlier: 6.879A pdb=" N GLY F 274 " --> pdb=" O VAL F 259 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N HIS F 261 " --> pdb=" O LEU F 272 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N LEU F 272 " --> pdb=" O HIS F 261 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU F 273 " --> pdb=" O PHE F 281 " (cutoff:3.500A) removed outlier: 5.065A pdb=" N ARG F 279 " --> pdb=" O ASP F 275 " (cutoff:3.500A) removed outlier: 7.494A pdb=" N LEU F 280 " --> pdb=" O LEU F 304 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N LEU F 304 " --> pdb=" O LEU F 280 " (cutoff:3.500A) removed outlier: 6.344A pdb=" N MET F 282 " --> pdb=" O VAL F 302 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N VAL F 302 " --> pdb=" O MET F 282 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N LEU F 284 " --> pdb=" O LEU F 300 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N LEU F 300 " --> pdb=" O LEU F 284 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N GLU F 286 " --> pdb=" O LYS F 298 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'F' and resid 313 through 318 removed outlier: 3.663A pdb=" N GLY F 325 " --> pdb=" O CYS F 313 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N VAL F 321 " --> pdb=" O LEU F 317 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N SER F 331 " --> pdb=" O THR F 352 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N THR F 352 " --> pdb=" O SER F 331 " (cutoff:3.500A) removed outlier: 5.161A pdb=" N LEU F 333 " --> pdb=" O MET F 350 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'F' and resid 362 through 365 Processing sheet with id=AF7, first strand: chain 'F' and resid 400 through 402 removed outlier: 3.619A pdb=" N ILE F 701 " --> pdb=" O ALA F 400 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'F' and resid 427 through 428 removed outlier: 3.677A pdb=" N VAL F 435 " --> pdb=" O THR F 446 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'F' and resid 469 through 471 Processing sheet with id=AG1, first strand: chain 'F' and resid 500 through 503 removed outlier: 3.544A pdb=" N VAL F 508 " --> pdb=" O LEU F 519 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N VAL F 510 " --> pdb=" O TYR F 517 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N TYR F 518 " --> pdb=" O SER F 530 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N SER F 530 " --> pdb=" O TYR F 518 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N GLN F 520 " --> pdb=" O GLN F 528 " (cutoff:3.500A) removed outlier: 5.904A pdb=" N GLN F 528 " --> pdb=" O GLN F 520 " (cutoff:3.500A) removed outlier: 7.201A pdb=" N HIS F 522 " --> pdb=" O LEU F 526 " (cutoff:3.500A) removed outlier: 5.211A pdb=" N LEU F 526 " --> pdb=" O HIS F 522 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'F' and resid 538 through 540 removed outlier: 7.146A pdb=" N GLY F 559 " --> pdb=" O ALA F 539 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'F' and resid 568 through 569 Processing sheet with id=AG4, first strand: chain 'F' and resid 588 through 595 removed outlier: 4.231A pdb=" N ILE F 591 " --> pdb=" O LEU F 603 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N LEU F 603 " --> pdb=" O ILE F 591 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N MET F 593 " --> pdb=" O TYR F 601 " (cutoff:3.500A) removed outlier: 6.921A pdb=" N TYR F 601 " --> pdb=" O MET F 593 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N CYS F 604 " --> pdb=" O PHE F 612 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N PHE F 612 " --> pdb=" O CYS F 604 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ALA F 610 " --> pdb=" O LEU F 606 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'F' and resid 637 through 640 removed outlier: 3.550A pdb=" N SER F 669 " --> pdb=" O VAL F 658 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'F' and resid 720 through 726 removed outlier: 6.385A pdb=" N LEU F 736 " --> pdb=" O ARG F 722 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N ILE F 724 " --> pdb=" O GLY F 734 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N GLY F 734 " --> pdb=" O ILE F 724 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'F' and resid 720 through 726 removed outlier: 6.385A pdb=" N LEU F 736 " --> pdb=" O ARG F 722 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N ILE F 724 " --> pdb=" O GLY F 734 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N GLY F 734 " --> pdb=" O ILE F 724 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ILE F 794 " --> pdb=" O PHE F 733 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ASN F 790 " --> pdb=" O SER F 737 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'F' and resid 811 through 817 removed outlier: 5.135A pdb=" N ALA F 813 " --> pdb=" O ALA F 834 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ALA F 834 " --> pdb=" O ALA F 813 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ARG F 847 " --> pdb=" O THR F 833 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE F 848 " --> pdb=" O GLU F 863 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N GLU F 863 " --> pdb=" O ILE F 848 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N VAL F 850 " --> pdb=" O VAL F 861 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'F' and resid 874 through 876 Processing sheet with id=AH1, first strand: chain 'F' and resid 913 through 917 removed outlier: 3.534A pdb=" N TYR F 913 " --> pdb=" O GLY F 924 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLY F 924 " --> pdb=" O TYR F 913 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE F 920 " --> pdb=" O LYS F 917 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N VAL F 930 " --> pdb=" O ARG F 947 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N ARG F 947 " --> pdb=" O VAL F 930 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N LEU F 932 " --> pdb=" O ILE F 945 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ILE F 945 " --> pdb=" O LEU F 932 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLU F 943 " --> pdb=" O ALA F 934 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ASN F 941 " --> pdb=" O LYS F 936 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'F' and resid 954 through 959 removed outlier: 4.187A pdb=" N ALA F 956 " --> pdb=" O ALA F 968 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ASN F 973 " --> pdb=" O GLU F 969 " (cutoff:3.500A) removed outlier: 6.863A pdb=" N LEU F 974 " --> pdb=" O LEU F 997 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N LEU F 997 " --> pdb=" O LEU F 974 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N VAL F 976 " --> pdb=" O VAL F 995 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'H' and resid 148 through 150 removed outlier: 7.066A pdb=" N VAL H 148 " --> pdb=" O LEU H 210 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH3 1188 hydrogen bonds defined for protein. 3270 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: 10.61 Time building geometry restraints manager: 4.70 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: 12839 1.34 - 1.46: 7360 1.46 - 1.58: 20545 1.58 - 1.70: 0 1.70 - 1.82: 360 Bond restraints: 41104 Sorted by residual: bond pdb=" CA ASP E 875 " pdb=" C ASP E 875 " ideal model delta sigma weight residual 1.524 1.482 0.042 1.26e-02 6.30e+03 1.08e+01 bond pdb=" CA ASP A 875 " pdb=" C ASP A 875 " ideal model delta sigma weight residual 1.524 1.482 0.041 1.26e-02 6.30e+03 1.07e+01 bond pdb=" C LEU A 876 " pdb=" O LEU A 876 " ideal model delta sigma weight residual 1.246 1.216 0.030 9.20e-03 1.18e+04 1.04e+01 bond pdb=" C LEU E 876 " pdb=" O LEU E 876 " ideal model delta sigma weight residual 1.246 1.217 0.029 9.20e-03 1.18e+04 1.01e+01 bond pdb=" N LEU A 876 " pdb=" CA LEU A 876 " ideal model delta sigma weight residual 1.463 1.428 0.035 1.22e-02 6.72e+03 8.08e+00 ... (remaining 41099 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.44: 54434 2.44 - 4.89: 1041 4.89 - 7.33: 160 7.33 - 9.78: 43 9.78 - 12.22: 6 Bond angle restraints: 55684 Sorted by residual: angle pdb=" C LEU E 876 " pdb=" N PRO E 877 " pdb=" CA PRO E 877 " ideal model delta sigma weight residual 119.05 126.47 -7.42 1.11e+00 8.12e-01 4.47e+01 angle pdb=" C LEU A 876 " pdb=" N PRO A 877 " pdb=" CA PRO A 877 " ideal model delta sigma weight residual 119.05 126.43 -7.38 1.11e+00 8.12e-01 4.42e+01 angle pdb=" C THR A 825 " pdb=" N ASP A 826 " pdb=" CA ASP A 826 " ideal model delta sigma weight residual 122.82 129.30 -6.48 1.42e+00 4.96e-01 2.08e+01 angle pdb=" C THR E 825 " pdb=" N ASP E 826 " pdb=" CA ASP E 826 " ideal model delta sigma weight residual 122.82 129.30 -6.48 1.42e+00 4.96e-01 2.08e+01 angle pdb=" N GLU B 224 " pdb=" CA GLU B 224 " pdb=" C GLU B 224 " ideal model delta sigma weight residual 109.81 119.77 -9.96 2.21e+00 2.05e-01 2.03e+01 ... (remaining 55679 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.04: 23682 16.04 - 32.09: 862 32.09 - 48.13: 212 48.13 - 64.17: 8 64.17 - 80.22: 12 Dihedral angle restraints: 24776 sinusoidal: 10020 harmonic: 14756 Sorted by residual: dihedral pdb=" CA ARG B 589 " pdb=" C ARG B 589 " pdb=" N SER B 590 " pdb=" CA SER B 590 " ideal model delta harmonic sigma weight residual 180.00 -129.66 -50.34 0 5.00e+00 4.00e-02 1.01e+02 dihedral pdb=" CA ARG F 589 " pdb=" C ARG F 589 " pdb=" N SER F 590 " pdb=" CA SER F 590 " ideal model delta harmonic sigma weight residual 180.00 -129.69 -50.31 0 5.00e+00 4.00e-02 1.01e+02 dihedral pdb=" CA PRO A1061 " pdb=" C PRO A1061 " pdb=" N LYS A1062 " pdb=" CA LYS A1062 " ideal model delta harmonic sigma weight residual -180.00 -146.44 -33.56 0 5.00e+00 4.00e-02 4.50e+01 ... (remaining 24773 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.053: 4479 0.053 - 0.105: 1398 0.105 - 0.158: 375 0.158 - 0.210: 38 0.210 - 0.263: 4 Chirality restraints: 6294 Sorted by residual: chirality pdb=" CB VAL D 169 " pdb=" CA VAL D 169 " pdb=" CG1 VAL D 169 " pdb=" CG2 VAL D 169 " both_signs ideal model delta sigma weight residual False -2.63 -2.37 -0.26 2.00e-01 2.50e+01 1.72e+00 chirality pdb=" CB VAL H 169 " pdb=" CA VAL H 169 " pdb=" CG1 VAL H 169 " pdb=" CG2 VAL H 169 " both_signs ideal model delta sigma weight residual False -2.63 -2.37 -0.26 2.00e-01 2.50e+01 1.71e+00 chirality pdb=" CA ASP A 826 " pdb=" N ASP A 826 " pdb=" C ASP A 826 " pdb=" CB ASP A 826 " both_signs ideal model delta sigma weight residual False 2.51 2.29 0.22 2.00e-01 2.50e+01 1.22e+00 ... (remaining 6291 not shown) Planarity restraints: 7182 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ARG B 928 " 0.013 2.00e-02 2.50e+03 2.61e-02 6.84e+00 pdb=" C ARG B 928 " -0.045 2.00e-02 2.50e+03 pdb=" O ARG B 928 " 0.017 2.00e-02 2.50e+03 pdb=" N SER B 929 " 0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG F 928 " 0.013 2.00e-02 2.50e+03 2.60e-02 6.75e+00 pdb=" C ARG F 928 " -0.045 2.00e-02 2.50e+03 pdb=" O ARG F 928 " 0.017 2.00e-02 2.50e+03 pdb=" N SER F 929 " 0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ASP A 66 " -0.042 5.00e-02 4.00e+02 6.34e-02 6.43e+00 pdb=" N PRO A 67 " 0.110 5.00e-02 4.00e+02 pdb=" CA PRO A 67 " -0.033 5.00e-02 4.00e+02 pdb=" CD PRO A 67 " -0.035 5.00e-02 4.00e+02 ... (remaining 7179 not shown) Histogram of nonbonded interaction distances: 2.27 - 2.79: 9968 2.79 - 3.32: 34762 3.32 - 3.85: 64525 3.85 - 4.37: 75094 4.37 - 4.90: 126654 Nonbonded interactions: 311003 Sorted by model distance: nonbonded pdb=" OG SER B 428 " pdb=" O THR B 457 " model vdw 2.268 3.040 nonbonded pdb=" OG SER F 428 " pdb=" O THR F 457 " model vdw 2.269 3.040 nonbonded pdb=" OG1 THR A1277 " pdb=" O VAL A1291 " model vdw 2.274 3.040 nonbonded pdb=" OG1 THR E1277 " pdb=" O VAL E1291 " model vdw 2.274 3.040 nonbonded pdb=" OE1 GLU A1272 " pdb=" OH TYR A1342 " model vdw 2.275 3.040 ... (remaining 310998 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.06 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'E' } ncs_group { reference = chain 'B' selection = chain 'F' } ncs_group { reference = chain 'C' selection = chain 'G' } ncs_group { reference = chain 'D' 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: 3.200 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: 0.030 Extract box with map and model: 0.670 Check model and map are aligned: 0.120 Set scattering table: 0.110 Process input model: 50.670 Find NCS groups from input model: 0.270 Set up NCS constraints: 0.080 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:1.620 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 56.780 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6814 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 : 0.005 0.107 41108 Z= 0.252 Angle : 0.864 12.220 55692 Z= 0.472 Chirality : 0.054 0.263 6294 Planarity : 0.007 0.063 7182 Dihedral : 9.605 80.217 15224 Min Nonbonded Distance : 2.268 Molprobity Statistics. All-atom Clashscore : 5.65 Ramachandran Plot: Outliers : 0.04 % Allowed : 9.00 % Favored : 90.96 % Rotamer: Outliers : 0.09 % Allowed : 1.50 % Favored : 98.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -4.75 (0.10), residues: 5044 helix: -4.13 (0.07), residues: 1240 sheet: -2.36 (0.15), residues: 1098 loop : -3.04 (0.10), residues: 2706 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG A1087 TYR 0.020 0.002 TYR A 419 PHE 0.039 0.003 PHE F 226 TRP 0.027 0.003 TRP B 953 HIS 0.015 0.002 HIS E1174 Details of bonding type rmsd covalent geometry : bond 0.00511 (41104) covalent geometry : angle 0.86367 (55684) SS BOND : bond 0.00449 ( 4) SS BOND : angle 0.96446 ( 8) hydrogen bonds : bond 0.29778 ( 1182) hydrogen bonds : angle 10.47136 ( 3270) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1436 residues out of total 4472 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 1432 time to evaluate : 1.498 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.5678 (mpt) cc_final: 0.5460 (mpt) REVERT: A 77 ILE cc_start: 0.7922 (mt) cc_final: 0.7608 (mp) REVERT: A 155 MET cc_start: 0.6486 (mmp) cc_final: 0.6048 (mmp) REVERT: A 168 ASN cc_start: 0.8629 (m-40) cc_final: 0.8148 (m-40) REVERT: A 170 GLN cc_start: 0.8002 (mt0) cc_final: 0.7686 (tt0) REVERT: A 171 LEU cc_start: 0.8033 (tp) cc_final: 0.7758 (tp) REVERT: A 176 LEU cc_start: 0.8570 (mt) cc_final: 0.8313 (mt) REVERT: A 181 GLU cc_start: 0.8441 (mt-10) cc_final: 0.7650 (pt0) REVERT: A 185 GLN cc_start: 0.8143 (mt0) cc_final: 0.7734 (mm-40) REVERT: A 325 ILE cc_start: 0.8503 (tt) cc_final: 0.8081 (tp) REVERT: A 328 ARG cc_start: 0.8091 (ttm170) cc_final: 0.7836 (ttt-90) REVERT: A 330 ILE cc_start: 0.8329 (mt) cc_final: 0.7920 (tp) REVERT: A 331 LEU cc_start: 0.8232 (mt) cc_final: 0.7871 (mt) REVERT: A 344 LEU cc_start: 0.8156 (tp) cc_final: 0.7901 (tp) REVERT: A 347 PHE cc_start: 0.8185 (m-10) cc_final: 0.7721 (m-80) REVERT: A 348 MET cc_start: 0.6902 (mtp) cc_final: 0.6560 (mtp) REVERT: A 354 GLU cc_start: 0.8209 (mt-10) cc_final: 0.7390 (pt0) REVERT: A 357 MET cc_start: 0.7042 (mtt) cc_final: 0.6594 (mtt) REVERT: A 369 LEU cc_start: 0.8032 (tp) cc_final: 0.7654 (tp) REVERT: A 376 LYS cc_start: 0.8276 (tttt) cc_final: 0.7757 (mtmm) REVERT: A 382 LEU cc_start: 0.8380 (mt) cc_final: 0.8129 (mm) REVERT: A 386 LYS cc_start: 0.8462 (tttt) cc_final: 0.8235 (ttmt) REVERT: A 401 LEU cc_start: 0.8063 (mt) cc_final: 0.7653 (mt) REVERT: A 427 MET cc_start: 0.7613 (mmm) cc_final: 0.7041 (mmm) REVERT: A 428 GLU cc_start: 0.7127 (tt0) cc_final: 0.6783 (tt0) REVERT: A 450 GLU cc_start: 0.6871 (tp30) cc_final: 0.6345 (tp30) REVERT: A 462 MET cc_start: 0.7306 (mmm) cc_final: 0.7036 (mmm) REVERT: A 476 LEU cc_start: 0.8635 (mt) cc_final: 0.8428 (mt) REVERT: A 484 ARG cc_start: 0.7440 (ttm110) cc_final: 0.6818 (ttm110) REVERT: A 489 LEU cc_start: 0.8769 (tt) cc_final: 0.8410 (tp) REVERT: A 493 LEU cc_start: 0.8195 (mt) cc_final: 0.7667 (mt) REVERT: A 494 GLU cc_start: 0.6809 (mp0) cc_final: 0.6396 (mp0) REVERT: A 515 GLN cc_start: 0.8185 (tt0) cc_final: 0.7569 (tp40) REVERT: A 534 ILE cc_start: 0.8556 (mt) cc_final: 0.8211 (tt) REVERT: A 535 LYS cc_start: 0.8026 (mmmt) cc_final: 0.7722 (tppt) REVERT: A 537 GLU cc_start: 0.7049 (mt-10) cc_final: 0.6441 (mt-10) REVERT: A 571 MET cc_start: 0.7348 (tpp) cc_final: 0.6489 (tpp) REVERT: A 589 GLU cc_start: 0.7077 (mm-30) cc_final: 0.6837 (mm-30) REVERT: A 594 LEU cc_start: 0.8291 (mt) cc_final: 0.8076 (mt) REVERT: A 599 LEU cc_start: 0.7897 (tp) cc_final: 0.7305 (tt) REVERT: A 622 PHE cc_start: 0.7917 (m-80) cc_final: 0.7495 (m-10) REVERT: A 635 LYS cc_start: 0.8382 (mtmt) cc_final: 0.7883 (ttmm) REVERT: A 638 LEU cc_start: 0.8329 (mt) cc_final: 0.7871 (mp) REVERT: A 659 ILE cc_start: 0.8788 (mm) cc_final: 0.8488 (mt) REVERT: A 663 LEU cc_start: 0.8645 (mt) cc_final: 0.8331 (mt) REVERT: A 680 SER cc_start: 0.8746 (m) cc_final: 0.8500 (t) REVERT: A 683 GLN cc_start: 0.8301 (mm-40) cc_final: 0.7834 (mm-40) REVERT: A 720 HIS cc_start: 0.6645 (t70) cc_final: 0.6360 (t70) REVERT: A 724 LYS cc_start: 0.8438 (tttt) cc_final: 0.8034 (ttpt) REVERT: A 743 SER cc_start: 0.8218 (m) cc_final: 0.7833 (p) REVERT: A 759 CYS cc_start: 0.8478 (t) cc_final: 0.7999 (t) REVERT: A 760 LYS cc_start: 0.8819 (tttt) cc_final: 0.8111 (tttm) REVERT: A 767 ARG cc_start: 0.7713 (mtm-85) cc_final: 0.7351 (mtp180) REVERT: A 773 GLN cc_start: 0.7117 (tm-30) cc_final: 0.6652 (tp40) REVERT: A 775 ILE cc_start: 0.8710 (tt) cc_final: 0.8354 (mt) REVERT: A 777 LYS cc_start: 0.8226 (mmtt) cc_final: 0.7845 (mmmt) REVERT: A 787 GLN cc_start: 0.7831 (mm-40) cc_final: 0.7532 (mm-40) REVERT: A 804 LYS cc_start: 0.7835 (pttp) cc_final: 0.7557 (pttp) REVERT: A 807 LYS cc_start: 0.8065 (mttt) cc_final: 0.7735 (mttt) REVERT: A 808 TYR cc_start: 0.7897 (m-80) cc_final: 0.7587 (m-80) REVERT: A 811 GLU cc_start: 0.7714 (tt0) cc_final: 0.7380 (tp30) REVERT: A 855 ARG cc_start: 0.7900 (ttp80) cc_final: 0.7459 (ttp-170) REVERT: A 868 THR cc_start: 0.8207 (p) cc_final: 0.7833 (t) REVERT: A 872 LYS cc_start: 0.8486 (tptp) cc_final: 0.7905 (tptp) REVERT: A 1005 ASP cc_start: 0.7594 (m-30) cc_final: 0.7112 (m-30) REVERT: A 1008 ILE cc_start: 0.8037 (mm) cc_final: 0.7810 (mm) REVERT: A 1014 GLU cc_start: 0.7271 (mm-30) cc_final: 0.6939 (mm-30) REVERT: A 1039 GLU cc_start: 0.7243 (pt0) cc_final: 0.6935 (pt0) REVERT: A 1044 ARG cc_start: 0.7458 (mtp85) cc_final: 0.7168 (mmm-85) REVERT: A 1045 GLN cc_start: 0.8222 (tt0) cc_final: 0.8002 (tt0) REVERT: A 1056 ARG cc_start: 0.8110 (ttm-80) cc_final: 0.7692 (tpt-90) REVERT: A 1071 PHE cc_start: 0.8068 (m-80) cc_final: 0.7598 (m-80) REVERT: A 1179 ASP cc_start: 0.7203 (m-30) cc_final: 0.6393 (m-30) REVERT: A 1192 VAL cc_start: 0.8290 (t) cc_final: 0.8082 (p) REVERT: A 1196 LYS cc_start: 0.7917 (pttt) cc_final: 0.7624 (pttt) REVERT: A 1205 ILE cc_start: 0.8274 (mt) cc_final: 0.8040 (mm) REVERT: A 1210 LYS cc_start: 0.6541 (mttt) cc_final: 0.5559 (mttp) REVERT: A 1219 LEU cc_start: 0.8118 (tp) cc_final: 0.7425 (tp) REVERT: A 1235 ASP cc_start: 0.7555 (m-30) cc_final: 0.7336 (m-30) REVERT: A 1277 THR cc_start: 0.8377 (t) cc_final: 0.8126 (t) REVERT: A 1290 THR cc_start: 0.7844 (m) cc_final: 0.7496 (p) REVERT: A 1294 LEU cc_start: 0.8192 (mt) cc_final: 0.7843 (mt) REVERT: A 1352 ARG cc_start: 0.7519 (mmt-90) cc_final: 0.7141 (mmt-90) REVERT: A 1364 CYS cc_start: 0.7888 (m) cc_final: 0.7393 (t) REVERT: A 1365 TYR cc_start: 0.8506 (m-80) cc_final: 0.8195 (m-80) REVERT: A 1380 MET cc_start: 0.6078 (mtp) cc_final: 0.5379 (mtp) REVERT: A 1388 GLU cc_start: 0.6546 (tt0) cc_final: 0.6339 (tt0) REVERT: A 1391 ARG cc_start: 0.7238 (ttt180) cc_final: 0.6954 (ttt180) REVERT: A 1392 GLN cc_start: 0.7855 (mt0) cc_final: 0.7635 (mt0) REVERT: B 19 VAL cc_start: 0.7618 (t) cc_final: 0.7277 (p) REVERT: B 33 ILE cc_start: 0.8521 (mt) cc_final: 0.8280 (mm) REVERT: B 58 TYR cc_start: 0.7290 (m-10) cc_final: 0.7079 (m-80) REVERT: B 63 VAL cc_start: 0.8427 (t) cc_final: 0.8091 (m) REVERT: B 68 ARG cc_start: 0.7873 (ttm110) cc_final: 0.7569 (ttp80) REVERT: B 85 ASN cc_start: 0.7937 (t0) cc_final: 0.7649 (t0) REVERT: B 90 GLU cc_start: 0.7427 (tt0) cc_final: 0.6993 (pt0) REVERT: B 92 LYS cc_start: 0.8196 (tttt) cc_final: 0.7889 (tttt) REVERT: B 99 ASP cc_start: 0.7244 (t0) cc_final: 0.7040 (t0) REVERT: B 129 ARG cc_start: 0.7836 (mmt180) cc_final: 0.7582 (mtt-85) REVERT: B 157 ILE cc_start: 0.8055 (mt) cc_final: 0.7785 (mm) REVERT: B 158 ARG cc_start: 0.7996 (ttt90) cc_final: 0.7501 (ttt-90) REVERT: B 171 TYR cc_start: 0.7767 (m-80) cc_final: 0.7321 (m-80) REVERT: B 180 PHE cc_start: 0.7356 (m-10) cc_final: 0.7090 (m-10) REVERT: B 188 ARG cc_start: 0.7052 (ptm160) cc_final: 0.6624 (ptm160) REVERT: B 196 SER cc_start: 0.8151 (t) cc_final: 0.7838 (p) REVERT: B 197 LEU cc_start: 0.8709 (mt) cc_final: 0.8477 (mt) REVERT: B 200 LYS cc_start: 0.8115 (mttt) cc_final: 0.7847 (mttt) REVERT: B 215 GLU cc_start: 0.7122 (mm-30) cc_final: 0.6742 (mt-10) REVERT: B 218 MET cc_start: 0.7630 (ptp) cc_final: 0.7428 (ptp) REVERT: B 234 GLN cc_start: 0.7037 (tp40) cc_final: 0.6364 (tp40) REVERT: B 248 ILE cc_start: 0.7870 (pt) cc_final: 0.7665 (pt) REVERT: B 252 ILE cc_start: 0.8427 (mm) cc_final: 0.8177 (tp) REVERT: B 260 CYS cc_start: 0.7801 (p) cc_final: 0.7297 (p) REVERT: B 263 ARG cc_start: 0.7685 (ttp-170) cc_final: 0.7300 (ttp-170) REVERT: B 265 ASP cc_start: 0.7565 (m-30) cc_final: 0.6079 (m-30) REVERT: B 270 ARG cc_start: 0.7878 (mtm180) cc_final: 0.6950 (mtm-85) REVERT: B 281 PHE cc_start: 0.8077 (m-10) cc_final: 0.7778 (m-80) REVERT: B 283 LEU cc_start: 0.8184 (tp) cc_final: 0.7756 (tp) REVERT: B 284 LEU cc_start: 0.8025 (mp) cc_final: 0.7638 (mt) REVERT: B 291 MET cc_start: 0.5209 (mtt) cc_final: 0.4687 (tmm) REVERT: B 299 ASP cc_start: 0.7304 (t0) cc_final: 0.6972 (t0) REVERT: B 301 ARG cc_start: 0.7538 (mtt180) cc_final: 0.6481 (ttm-80) REVERT: B 312 GLU cc_start: 0.7014 (mp0) cc_final: 0.6473 (mp0) REVERT: B 314 LEU cc_start: 0.8012 (tp) cc_final: 0.7661 (tp) REVERT: B 319 ASN cc_start: 0.7832 (m-40) cc_final: 0.7553 (t0) REVERT: B 328 LEU cc_start: 0.7805 (mt) cc_final: 0.7494 (mt) REVERT: B 330 ASP cc_start: 0.6536 (m-30) cc_final: 0.6165 (m-30) REVERT: B 335 LYS cc_start: 0.7711 (tttt) cc_final: 0.7477 (ttpp) REVERT: B 354 THR cc_start: 0.8292 (m) cc_final: 0.8091 (t) REVERT: B 369 ARG cc_start: 0.7942 (mtt180) cc_final: 0.7693 (mtt180) REVERT: B 384 GLU cc_start: 0.7245 (mm-30) cc_final: 0.6968 (mm-30) REVERT: B 391 ARG cc_start: 0.6394 (mtm180) cc_final: 0.6034 (mtm180) REVERT: B 723 LYS cc_start: 0.7716 (mttp) cc_final: 0.7467 (mttp) REVERT: B 739 ARG cc_start: 0.7025 (ttp-110) cc_final: 0.6730 (mtp-110) REVERT: B 761 LEU cc_start: 0.8342 (mt) cc_final: 0.8044 (mt) REVERT: B 792 LEU cc_start: 0.8425 (mt) cc_final: 0.8154 (mt) REVERT: B 794 ILE cc_start: 0.8344 (mt) cc_final: 0.7959 (mm) REVERT: B 795 ASP cc_start: 0.7511 (t0) cc_final: 0.7179 (t70) REVERT: B 800 GLU cc_start: 0.7580 (tt0) cc_final: 0.7235 (tt0) REVERT: B 808 LEU cc_start: 0.8253 (mt) cc_final: 0.8027 (mt) REVERT: B 824 ASP cc_start: 0.8246 (t0) cc_final: 0.7738 (t0) REVERT: B 831 VAL cc_start: 0.8544 (t) cc_final: 0.8314 (p) REVERT: B 837 TYR cc_start: 0.8253 (m-80) cc_final: 0.7953 (m-80) REVERT: B 844 LYS cc_start: 0.8186 (mttt) cc_final: 0.7964 (mttt) REVERT: B 848 ILE cc_start: 0.8617 (mt) cc_final: 0.8390 (mp) REVERT: B 864 LYS cc_start: 0.8343 (tttp) cc_final: 0.7491 (tttp) REVERT: B 872 SER cc_start: 0.8860 (t) cc_final: 0.8292 (m) REVERT: B 879 LYS cc_start: 0.7281 (mmtm) cc_final: 0.6866 (mmtm) REVERT: B 891 TYR cc_start: 0.7562 (m-10) cc_final: 0.7088 (m-10) REVERT: B 897 LYS cc_start: 0.8390 (mtmt) cc_final: 0.7970 (mtmt) REVERT: B 898 GLU cc_start: 0.7439 (mt-10) cc_final: 0.7124 (mt-10) REVERT: B 899 LEU cc_start: 0.7733 (mt) cc_final: 0.7347 (mt) REVERT: B 910 MET cc_start: 0.6671 (tpp) cc_final: 0.6421 (tpp) REVERT: B 936 LYS cc_start: 0.8003 (mmtt) cc_final: 0.7637 (mmtp) REVERT: B 942 PHE cc_start: 0.7926 (m-80) cc_final: 0.7605 (m-80) REVERT: B 943 GLU cc_start: 0.7482 (tt0) cc_final: 0.7141 (tm-30) REVERT: B 944 GLU cc_start: 0.7317 (mt-10) cc_final: 0.7035 (mt-10) REVERT: B 993 GLN cc_start: 0.7962 (mm-40) cc_final: 0.7665 (mm-40) REVERT: B 1048 TYR cc_start: 0.8522 (t80) cc_final: 0.8126 (t80) REVERT: B 1049 ASN cc_start: 0.8427 (m-40) cc_final: 0.8205 (m110) REVERT: B 1050 LEU cc_start: 0.8702 (tp) cc_final: 0.7629 (tp) REVERT: B 1054 MET cc_start: 0.7894 (mtp) cc_final: 0.7414 (mtp) REVERT: B 1058 LEU cc_start: 0.8546 (mt) cc_final: 0.8328 (tp) REVERT: B 1063 LYS cc_start: 0.8708 (mmtt) cc_final: 0.8321 (mmtt) REVERT: B 1067 LYS cc_start: 0.8529 (mttt) cc_final: 0.8246 (mtpt) REVERT: B 1074 ARG cc_start: 0.8319 (mmt180) cc_final: 0.7488 (mmt180) REVERT: B 1097 PHE cc_start: 0.7876 (t80) cc_final: 0.7637 (t80) REVERT: B 1128 ASP cc_start: 0.7603 (m-30) cc_final: 0.7307 (t0) REVERT: B 1131 LYS cc_start: 0.8707 (tttt) cc_final: 0.8137 (tttt) REVERT: B 1135 GLU cc_start: 0.7846 (mm-30) cc_final: 0.7267 (tm-30) REVERT: B 1136 LEU cc_start: 0.8632 (mt) cc_final: 0.8352 (mt) REVERT: B 1138 ARG cc_start: 0.7968 (mtp180) cc_final: 0.7767 (mtp180) REVERT: C 8 GLN cc_start: 0.7471 (mt0) cc_final: 0.7109 (mt0) REVERT: C 19 THR cc_start: 0.9007 (m) cc_final: 0.8723 (p) REVERT: C 23 LEU cc_start: 0.8622 (tp) cc_final: 0.8291 (tp) REVERT: C 27 LYS cc_start: 0.7845 (mtmt) cc_final: 0.7615 (mtmt) REVERT: C 50 TYR cc_start: 0.6309 (m-80) cc_final: 0.6057 (m-80) REVERT: C 58 GLU cc_start: 0.7697 (mt-10) cc_final: 0.7366 (mt-10) REVERT: C 62 ARG cc_start: 0.8035 (mmm-85) cc_final: 0.7258 (mmm-85) REVERT: C 66 GLN cc_start: 0.8114 (mt0) cc_final: 0.7435 (mt0) REVERT: D 179 LEU cc_start: 0.8211 (tp) cc_final: 0.7951 (tp) REVERT: E 1 MET cc_start: 0.5803 (mpt) cc_final: 0.5518 (mpt) REVERT: E 77 ILE cc_start: 0.7956 (mt) cc_final: 0.7741 (mm) REVERT: E 101 LEU cc_start: 0.8870 (tp) cc_final: 0.8650 (tp) REVERT: E 155 MET cc_start: 0.6619 (mmp) cc_final: 0.6181 (mmp) REVERT: E 168 ASN cc_start: 0.8684 (m-40) cc_final: 0.8271 (m-40) REVERT: E 170 GLN cc_start: 0.8075 (mt0) cc_final: 0.7703 (tt0) REVERT: E 174 ILE cc_start: 0.7667 (OUTLIER) cc_final: 0.7439 (mp) REVERT: E 176 LEU cc_start: 0.8610 (mt) cc_final: 0.8400 (mt) REVERT: E 177 ARG cc_start: 0.7996 (mmt90) cc_final: 0.7448 (ttm-80) REVERT: E 180 ARG cc_start: 0.7928 (ttm-80) cc_final: 0.7368 (tpp80) REVERT: E 181 GLU cc_start: 0.8426 (mt-10) cc_final: 0.8046 (pt0) REVERT: E 325 ILE cc_start: 0.8536 (tt) cc_final: 0.8165 (mp) REVERT: E 331 LEU cc_start: 0.8204 (mt) cc_final: 0.7980 (mt) REVERT: E 347 PHE cc_start: 0.8158 (m-10) cc_final: 0.7723 (m-80) REVERT: E 348 MET cc_start: 0.6734 (mtp) cc_final: 0.6386 (mtp) REVERT: E 354 GLU cc_start: 0.8256 (mt-10) cc_final: 0.7990 (pt0) REVERT: E 356 MET cc_start: 0.8579 (mmm) cc_final: 0.8222 (mpp) REVERT: E 376 LYS cc_start: 0.8290 (tttt) cc_final: 0.7854 (mttm) REVERT: E 377 HIS cc_start: 0.8343 (t-170) cc_final: 0.8040 (t70) REVERT: E 386 LYS cc_start: 0.8475 (tttt) cc_final: 0.8147 (ttmt) REVERT: E 401 LEU cc_start: 0.7987 (mt) cc_final: 0.7762 (mt) REVERT: E 420 LEU cc_start: 0.8117 (tp) cc_final: 0.7913 (tt) REVERT: E 427 MET cc_start: 0.7735 (mmm) cc_final: 0.7132 (mmm) REVERT: E 428 GLU cc_start: 0.7166 (tt0) cc_final: 0.6702 (tt0) REVERT: E 450 GLU cc_start: 0.6968 (tp30) cc_final: 0.6268 (tp30) REVERT: E 461 THR cc_start: 0.7507 (m) cc_final: 0.6430 (p) REVERT: E 466 ILE cc_start: 0.8709 (mt) cc_final: 0.8460 (mm) REVERT: E 475 GLU cc_start: 0.7578 (tt0) cc_final: 0.7327 (tt0) REVERT: E 476 LEU cc_start: 0.8593 (mt) cc_final: 0.8389 (mt) REVERT: E 484 ARG cc_start: 0.7431 (ttm110) cc_final: 0.6795 (ttm110) REVERT: E 485 ARG cc_start: 0.7710 (mmt90) cc_final: 0.7427 (mmm-85) REVERT: E 486 LEU cc_start: 0.8390 (tt) cc_final: 0.8134 (tp) REVERT: E 489 LEU cc_start: 0.8790 (tt) cc_final: 0.8560 (tp) REVERT: E 493 LEU cc_start: 0.8022 (mt) cc_final: 0.7533 (mt) REVERT: E 494 GLU cc_start: 0.6830 (mp0) cc_final: 0.6456 (mp0) REVERT: E 515 GLN cc_start: 0.8058 (tt0) cc_final: 0.7472 (tp40) REVERT: E 525 ARG cc_start: 0.7342 (ttt180) cc_final: 0.6777 (ttt90) REVERT: E 534 ILE cc_start: 0.8472 (mt) cc_final: 0.8169 (tt) REVERT: E 537 GLU cc_start: 0.7091 (mt-10) cc_final: 0.6526 (mt-10) REVERT: E 571 MET cc_start: 0.7320 (tpp) cc_final: 0.6413 (tpp) REVERT: E 585 TRP cc_start: 0.8109 (m-10) cc_final: 0.7654 (m-10) REVERT: E 589 GLU cc_start: 0.7252 (mm-30) cc_final: 0.6775 (mp0) REVERT: E 594 LEU cc_start: 0.8112 (mt) cc_final: 0.7907 (mt) REVERT: E 599 LEU cc_start: 0.7896 (tp) cc_final: 0.7200 (tt) REVERT: E 622 PHE cc_start: 0.7792 (m-80) cc_final: 0.7325 (m-10) REVERT: E 625 ASP cc_start: 0.7472 (m-30) cc_final: 0.7189 (m-30) REVERT: E 629 ILE cc_start: 0.8641 (mt) cc_final: 0.8370 (mm) REVERT: E 635 LYS cc_start: 0.8305 (mtmt) cc_final: 0.7966 (ttpt) REVERT: E 638 LEU cc_start: 0.8451 (mt) cc_final: 0.7933 (mp) REVERT: E 657 VAL cc_start: 0.8322 (m) cc_final: 0.8102 (p) REVERT: E 663 LEU cc_start: 0.8654 (mt) cc_final: 0.8441 (mt) REVERT: E 667 GLU cc_start: 0.7675 (mt-10) cc_final: 0.7398 (mt-10) REVERT: E 676 GLU cc_start: 0.7801 (mm-30) cc_final: 0.7157 (mm-30) REVERT: E 679 LYS cc_start: 0.8746 (mtmt) cc_final: 0.8431 (mtpp) REVERT: E 680 SER cc_start: 0.8706 (m) cc_final: 0.8407 (t) REVERT: E 683 GLN cc_start: 0.8302 (mm-40) cc_final: 0.8040 (mm-40) REVERT: E 724 LYS cc_start: 0.8425 (tttt) cc_final: 0.8220 (ttpt) REVERT: E 735 ILE cc_start: 0.8924 (tp) cc_final: 0.8676 (mp) REVERT: E 743 SER cc_start: 0.8318 (m) cc_final: 0.7842 (p) REVERT: E 753 GLN cc_start: 0.8016 (mt0) cc_final: 0.7710 (mt0) REVERT: E 759 CYS cc_start: 0.8534 (t) cc_final: 0.8098 (t) REVERT: E 760 LYS cc_start: 0.8807 (tttt) cc_final: 0.8057 (tttm) REVERT: E 767 ARG cc_start: 0.7745 (mtm-85) cc_final: 0.7459 (mtp180) REVERT: E 773 GLN cc_start: 0.7108 (tm-30) cc_final: 0.6767 (tp40) REVERT: E 775 ILE cc_start: 0.8682 (tt) cc_final: 0.8294 (mt) REVERT: E 777 LYS cc_start: 0.8267 (mmtt) cc_final: 0.7950 (mmmt) REVERT: E 787 GLN cc_start: 0.7911 (mm-40) cc_final: 0.7567 (mm-40) REVERT: E 807 LYS cc_start: 0.8048 (mttt) cc_final: 0.7678 (ttpt) REVERT: E 808 TYR cc_start: 0.7990 (m-80) cc_final: 0.7259 (m-80) REVERT: E 811 GLU cc_start: 0.7736 (tt0) cc_final: 0.7362 (tp30) REVERT: E 842 ARG cc_start: 0.7233 (mmt90) cc_final: 0.6765 (tpp80) REVERT: E 872 LYS cc_start: 0.8517 (tptp) cc_final: 0.8067 (tptp) REVERT: E 1005 ASP cc_start: 0.7518 (m-30) cc_final: 0.7049 (m-30) REVERT: E 1014 GLU cc_start: 0.7218 (mm-30) cc_final: 0.6859 (mm-30) REVERT: E 1039 GLU cc_start: 0.7223 (pt0) cc_final: 0.6889 (pt0) REVERT: E 1044 ARG cc_start: 0.7477 (mtp85) cc_final: 0.7183 (mmm-85) REVERT: E 1056 ARG cc_start: 0.8064 (ttm-80) cc_final: 0.7662 (ttt90) REVERT: E 1071 PHE cc_start: 0.8067 (m-80) cc_final: 0.7622 (m-80) REVERT: E 1086 PHE cc_start: 0.6610 (m-10) cc_final: 0.6409 (m-10) REVERT: E 1121 ASN cc_start: 0.7269 (t0) cc_final: 0.7031 (t0) REVERT: E 1127 GLU cc_start: 0.7177 (tt0) cc_final: 0.6968 (tm-30) REVERT: E 1179 ASP cc_start: 0.7355 (m-30) cc_final: 0.6576 (m-30) REVERT: E 1196 LYS cc_start: 0.7881 (pttt) cc_final: 0.7657 (pttt) REVERT: E 1219 LEU cc_start: 0.8274 (tp) cc_final: 0.7516 (tp) REVERT: E 1271 LEU cc_start: 0.8201 (mt) cc_final: 0.7929 (mt) REVERT: E 1290 THR cc_start: 0.7987 (m) cc_final: 0.7715 (p) REVERT: E 1294 LEU cc_start: 0.8131 (mt) cc_final: 0.7852 (mt) REVERT: E 1298 ARG cc_start: 0.6999 (ttp-110) cc_final: 0.6698 (ttp-110) REVERT: E 1351 LYS cc_start: 0.8152 (mmtt) cc_final: 0.7735 (mmtt) REVERT: E 1352 ARG cc_start: 0.7388 (mmt-90) cc_final: 0.7005 (mmt-90) REVERT: E 1354 ILE cc_start: 0.7476 (mm) cc_final: 0.7247 (mm) REVERT: E 1360 ASP cc_start: 0.7434 (m-30) cc_final: 0.6934 (m-30) REVERT: E 1364 CYS cc_start: 0.7787 (m) cc_final: 0.7098 (t) REVERT: E 1365 TYR cc_start: 0.8408 (m-80) cc_final: 0.7930 (m-80) REVERT: E 1380 MET cc_start: 0.6057 (mtp) cc_final: 0.5745 (mtp) REVERT: E 1391 ARG cc_start: 0.7202 (ttt180) cc_final: 0.6842 (ttt180) REVERT: E 1392 GLN cc_start: 0.7728 (mt0) cc_final: 0.7430 (mm-40) REVERT: F 11 LYS cc_start: 0.7975 (mtpt) cc_final: 0.7767 (mtpt) REVERT: F 33 ILE cc_start: 0.8471 (mt) cc_final: 0.8250 (mm) REVERT: F 60 LYS cc_start: 0.7480 (mttt) cc_final: 0.6698 (ttmm) REVERT: F 61 ILE cc_start: 0.8281 (mt) cc_final: 0.8042 (mt) REVERT: F 63 VAL cc_start: 0.8350 (t) cc_final: 0.8077 (p) REVERT: F 66 LEU cc_start: 0.8611 (mt) cc_final: 0.8205 (mt) REVERT: F 68 ARG cc_start: 0.7893 (ttm110) cc_final: 0.7671 (ttp80) REVERT: F 85 ASN cc_start: 0.8057 (t0) cc_final: 0.7764 (t0) REVERT: F 90 GLU cc_start: 0.7430 (tt0) cc_final: 0.7133 (tt0) REVERT: F 101 ILE cc_start: 0.8235 (mt) cc_final: 0.8021 (pt) REVERT: F 158 ARG cc_start: 0.7992 (ttt90) cc_final: 0.7770 (tpt-90) REVERT: F 171 TYR cc_start: 0.7678 (m-80) cc_final: 0.7231 (m-80) REVERT: F 180 PHE cc_start: 0.7351 (m-10) cc_final: 0.7140 (m-10) REVERT: F 188 ARG cc_start: 0.7200 (ptm160) cc_final: 0.6675 (ptm160) REVERT: F 194 GLU cc_start: 0.6934 (tt0) cc_final: 0.6098 (tm-30) REVERT: F 196 SER cc_start: 0.8122 (t) cc_final: 0.7669 (p) REVERT: F 200 LYS cc_start: 0.8127 (mttt) cc_final: 0.7881 (mttt) REVERT: F 213 GLU cc_start: 0.6867 (tt0) cc_final: 0.6455 (tt0) REVERT: F 234 GLN cc_start: 0.6892 (tp40) cc_final: 0.6302 (tp40) REVERT: F 252 ILE cc_start: 0.8544 (mm) cc_final: 0.8216 (tp) REVERT: F 260 CYS cc_start: 0.7767 (p) cc_final: 0.7274 (p) REVERT: F 262 ASN cc_start: 0.7903 (p0) cc_final: 0.7389 (t0) REVERT: F 263 ARG cc_start: 0.7599 (ttp-170) cc_final: 0.7013 (ttp-170) REVERT: F 270 ARG cc_start: 0.7884 (mtm180) cc_final: 0.7390 (mtm-85) REVERT: F 281 PHE cc_start: 0.8059 (m-10) cc_final: 0.7765 (m-80) REVERT: F 283 LEU cc_start: 0.8293 (tp) cc_final: 0.8066 (tp) REVERT: F 284 LEU cc_start: 0.8066 (mp) cc_final: 0.7762 (mt) REVERT: F 298 LYS cc_start: 0.8456 (tttt) cc_final: 0.8119 (tttt) REVERT: F 301 ARG cc_start: 0.7498 (mtt180) cc_final: 0.6677 (mtm-85) REVERT: F 314 LEU cc_start: 0.8026 (tp) cc_final: 0.7753 (tp) REVERT: F 323 PHE cc_start: 0.7824 (t80) cc_final: 0.7498 (t80) REVERT: F 328 LEU cc_start: 0.7938 (mt) cc_final: 0.7572 (mt) REVERT: F 354 THR cc_start: 0.8175 (m) cc_final: 0.7912 (t) REVERT: F 391 ARG cc_start: 0.6440 (mtm180) cc_final: 0.6075 (mtm180) REVERT: F 437 MET cc_start: 0.3852 (mtp) cc_final: 0.3357 (ppp) REVERT: F 723 LYS cc_start: 0.7623 (mttp) cc_final: 0.7407 (mttp) REVERT: F 738 SER cc_start: 0.8230 (t) cc_final: 0.8023 (p) REVERT: F 752 LEU cc_start: 0.8634 (mt) cc_final: 0.8406 (mp) REVERT: F 761 LEU cc_start: 0.8513 (mt) cc_final: 0.8255 (mt) REVERT: F 790 ASN cc_start: 0.7325 (p0) cc_final: 0.6942 (p0) REVERT: F 792 LEU cc_start: 0.8423 (mt) cc_final: 0.7925 (mt) REVERT: F 794 ILE cc_start: 0.8303 (mt) cc_final: 0.8002 (mp) REVERT: F 800 GLU cc_start: 0.7576 (tt0) cc_final: 0.7178 (tt0) REVERT: F 808 LEU cc_start: 0.8065 (mt) cc_final: 0.7683 (mt) REVERT: F 811 GLU cc_start: 0.7222 (tt0) cc_final: 0.6973 (tt0) REVERT: F 821 LEU cc_start: 0.8418 (mt) cc_final: 0.8055 (mt) REVERT: F 824 ASP cc_start: 0.8183 (t0) cc_final: 0.7763 (t70) REVERT: F 831 VAL cc_start: 0.8571 (t) cc_final: 0.8365 (p) REVERT: F 837 TYR cc_start: 0.8141 (m-80) cc_final: 0.7855 (m-80) REVERT: F 844 LYS cc_start: 0.8234 (mttt) cc_final: 0.7829 (mttt) REVERT: F 848 ILE cc_start: 0.8635 (mt) cc_final: 0.8404 (mp) REVERT: F 855 ASP cc_start: 0.7784 (m-30) cc_final: 0.7363 (t0) REVERT: F 857 LYS cc_start: 0.8549 (tttt) cc_final: 0.8253 (tttt) REVERT: F 864 LYS cc_start: 0.8340 (tttp) cc_final: 0.7833 (tttp) REVERT: F 867 LYS cc_start: 0.8443 (mmtt) cc_final: 0.8068 (mmtt) REVERT: F 872 SER cc_start: 0.8806 (t) cc_final: 0.8251 (m) REVERT: F 879 LYS cc_start: 0.7078 (mmtm) cc_final: 0.6663 (mmtm) REVERT: F 889 ARG cc_start: 0.7827 (ttm170) cc_final: 0.7607 (ttm-80) REVERT: F 891 TYR cc_start: 0.7599 (m-10) cc_final: 0.7142 (m-10) REVERT: F 897 LYS cc_start: 0.8425 (mtmt) cc_final: 0.8158 (mtmt) REVERT: F 899 LEU cc_start: 0.7690 (mt) cc_final: 0.7413 (mt) REVERT: F 913 TYR cc_start: 0.8078 (m-80) cc_final: 0.6697 (m-80) REVERT: F 915 LYS cc_start: 0.7887 (mmtt) cc_final: 0.7164 (mmtp) REVERT: F 936 LYS cc_start: 0.7899 (mmtt) cc_final: 0.7657 (mmmt) REVERT: F 943 GLU cc_start: 0.7495 (tt0) cc_final: 0.7235 (tm-30) REVERT: F 944 GLU cc_start: 0.7389 (mt-10) cc_final: 0.7007 (mp0) REVERT: F 954 MET cc_start: 0.7063 (mmp) cc_final: 0.6727 (mmp) REVERT: F 959 ILE cc_start: 0.8236 (mt) cc_final: 0.7567 (mp) REVERT: F 993 GLN cc_start: 0.7917 (mm-40) cc_final: 0.7682 (mm-40) REVERT: F 1048 TYR cc_start: 0.8476 (t80) cc_final: 0.8121 (t80) REVERT: F 1049 ASN cc_start: 0.8407 (m-40) cc_final: 0.8032 (m110) REVERT: F 1050 LEU cc_start: 0.8725 (tp) cc_final: 0.7839 (tp) REVERT: F 1057 ARG cc_start: 0.7485 (mmm160) cc_final: 0.7237 (tpp80) REVERT: F 1058 LEU cc_start: 0.8583 (mt) cc_final: 0.8325 (tp) REVERT: F 1067 LYS cc_start: 0.8660 (mttt) cc_final: 0.8092 (mmmm) REVERT: F 1074 ARG cc_start: 0.8316 (mmt180) cc_final: 0.7597 (mmt180) REVERT: F 1097 PHE cc_start: 0.7915 (t80) cc_final: 0.7572 (t80) REVERT: F 1106 GLN cc_start: 0.8353 (pt0) cc_final: 0.7634 (pp30) REVERT: F 1107 GLU cc_start: 0.8078 (mt-10) cc_final: 0.7612 (mt-10) REVERT: F 1122 ARG cc_start: 0.6188 (ttp80) cc_final: 0.5760 (ttp-170) REVERT: F 1128 ASP cc_start: 0.7701 (m-30) cc_final: 0.6962 (t0) REVERT: F 1135 GLU cc_start: 0.7924 (mm-30) cc_final: 0.7258 (tm-30) REVERT: F 1136 LEU cc_start: 0.8703 (mt) cc_final: 0.8220 (mt) REVERT: F 1138 ARG cc_start: 0.7906 (mtp180) cc_final: 0.7680 (mtp180) REVERT: F 1140 HIS cc_start: 0.6845 (t-90) cc_final: 0.6482 (t-90) REVERT: G 19 THR cc_start: 0.8962 (m) cc_final: 0.8753 (p) REVERT: G 23 LEU cc_start: 0.8657 (tp) cc_final: 0.8239 (tp) REVERT: G 27 LYS cc_start: 0.8073 (mtmt) cc_final: 0.7829 (mtmt) REVERT: G 36 ARG cc_start: 0.7564 (mtm180) cc_final: 0.7180 (mtm180) REVERT: G 62 ARG cc_start: 0.8019 (mmm-85) cc_final: 0.7336 (mmm-85) REVERT: G 64 LEU cc_start: 0.7744 (mt) cc_final: 0.7216 (mt) REVERT: H 179 LEU cc_start: 0.8176 (tp) cc_final: 0.7906 (tp) outliers start: 4 outliers final: 2 residues processed: 1435 average time/residue: 0.2612 time to fit residues: 597.7917 Evaluate side-chains 1208 residues out of total 4472 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1205 time to evaluate : 2.007 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain E residue 174 ILE Chi-restraints excluded: chain E residue 876 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 506 random chunks: chunk 432 optimal weight: 10.0000 chunk 197 optimal weight: 3.9990 chunk 388 optimal weight: 5.9990 chunk 455 optimal weight: 2.9990 chunk 215 optimal weight: 0.7980 chunk 20 optimal weight: 2.9990 chunk 132 optimal weight: 4.9990 chunk 494 optimal weight: 0.0870 chunk 261 optimal weight: 0.6980 chunk 248 optimal weight: 0.8980 chunk 207 optimal weight: 1.9990 overall best weight: 0.8960 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 61 HIS A 102 ASN A 394 HIS A 488 ASN A 732 ASN A 856 ASN A1035 HIS A1134 HIS A1140 HIS A1174 HIS A1253 HIS ** A1259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 163 HIS B 240 HIS B 337 ASN B 600 HIS B 708 GLN B 711 HIS B 809 GLN ** B 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 885 ASN B 905 HIS B 991 HIS B1055 GLN C 71 HIS D 181 ASN E 488 ASN E 732 ASN E 785 GLN E 856 ASN E1035 HIS ** E1134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1174 HIS E1253 HIS ** E1259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1289 HIS F 4 ASN ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 240 HIS F 241 ASN F 337 ASN F 672 ASN F 708 GLN F 796 GLN F 852 GLN F 885 ASN F 905 HIS F 991 HIS F1055 GLN G 71 HIS H 181 ASN Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4219 r_free = 0.4219 target = 0.173882 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3738 r_free = 0.3738 target = 0.136713 restraints weight = 70213.872| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3800 r_free = 0.3800 target = 0.141385 restraints weight = 33597.554| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3839 r_free = 0.3839 target = 0.144358 restraints weight = 19902.575| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.3862 r_free = 0.3862 target = 0.146189 restraints weight = 13710.260| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.3880 r_free = 0.3880 target = 0.147550 restraints weight = 10700.600| |-----------------------------------------------------------------------------| r_work (final): 0.3867 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6751 moved from start: 0.2247 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 41108 Z= 0.150 Angle : 0.676 13.536 55692 Z= 0.357 Chirality : 0.046 0.240 6294 Planarity : 0.005 0.055 7182 Dihedral : 6.207 51.836 5466 Min Nonbonded Distance : 2.444 Molprobity Statistics. All-atom Clashscore : 9.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.75 % Favored : 92.25 % Rotamer: Outliers : 1.57 % Allowed : 8.16 % Favored : 90.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -3.73 (0.11), residues: 5044 helix: -2.54 (0.11), residues: 1350 sheet: -1.93 (0.15), residues: 1062 loop : -2.68 (0.11), residues: 2632 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG A 621 TYR 0.030 0.002 TYR D 156 PHE 0.029 0.002 PHE H 117 TRP 0.018 0.002 TRP E 135 HIS 0.009 0.001 HIS A1074 Details of bonding type rmsd covalent geometry : bond 0.00312 (41104) covalent geometry : angle 0.67596 (55684) SS BOND : bond 0.00411 ( 4) SS BOND : angle 0.60893 ( 8) hydrogen bonds : bond 0.04827 ( 1182) hydrogen bonds : angle 6.58110 ( 3270) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1319 residues out of total 4472 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 70 poor density : 1249 time to evaluate : 1.355 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.5826 (mpt) cc_final: 0.5626 (mpt) REVERT: A 94 MET cc_start: 0.5694 (ttp) cc_final: 0.5428 (tpt) REVERT: A 155 MET cc_start: 0.6159 (mmp) cc_final: 0.5755 (mmp) REVERT: A 168 ASN cc_start: 0.8538 (m-40) cc_final: 0.8054 (m110) REVERT: A 170 GLN cc_start: 0.7751 (mt0) cc_final: 0.7269 (tt0) REVERT: A 171 LEU cc_start: 0.7665 (tp) cc_final: 0.7401 (tp) REVERT: A 176 LEU cc_start: 0.8541 (mt) cc_final: 0.8316 (mt) REVERT: A 325 ILE cc_start: 0.8588 (tt) cc_final: 0.8369 (tp) REVERT: A 328 ARG cc_start: 0.7860 (ttm170) cc_final: 0.7536 (ttm170) REVERT: A 344 LEU cc_start: 0.8069 (tp) cc_final: 0.7820 (tp) REVERT: A 348 MET cc_start: 0.6745 (mtp) cc_final: 0.6496 (mtp) REVERT: A 354 GLU cc_start: 0.8131 (mt-10) cc_final: 0.7404 (pt0) REVERT: A 357 MET cc_start: 0.7039 (mtt) cc_final: 0.6560 (mtt) REVERT: A 369 LEU cc_start: 0.8028 (tp) cc_final: 0.7326 (tp) REVERT: A 376 LYS cc_start: 0.8141 (tttt) cc_final: 0.7683 (mttm) REVERT: A 381 LEU cc_start: 0.7698 (mt) cc_final: 0.7242 (tp) REVERT: A 390 GLU cc_start: 0.7982 (OUTLIER) cc_final: 0.7714 (tm-30) REVERT: A 427 MET cc_start: 0.7582 (mmm) cc_final: 0.7180 (mmm) REVERT: A 450 GLU cc_start: 0.6770 (tp30) cc_final: 0.6147 (tp30) REVERT: A 458 CYS cc_start: 0.8098 (t) cc_final: 0.7856 (t) REVERT: A 461 THR cc_start: 0.7101 (m) cc_final: 0.6705 (p) REVERT: A 476 LEU cc_start: 0.8673 (mt) cc_final: 0.8450 (mt) REVERT: A 484 ARG cc_start: 0.7346 (ttm110) cc_final: 0.6795 (ttm110) REVERT: A 489 LEU cc_start: 0.8771 (tt) cc_final: 0.8562 (tp) REVERT: A 493 LEU cc_start: 0.8180 (mt) cc_final: 0.7617 (mt) REVERT: A 494 GLU cc_start: 0.6750 (mp0) cc_final: 0.6303 (mp0) REVERT: A 534 ILE cc_start: 0.8307 (mt) cc_final: 0.7452 (mm) REVERT: A 537 GLU cc_start: 0.6894 (mt-10) cc_final: 0.6416 (mt-10) REVERT: A 540 LYS cc_start: 0.7987 (mttt) cc_final: 0.7603 (mtmm) REVERT: A 542 SER cc_start: 0.8122 (m) cc_final: 0.7798 (p) REVERT: A 571 MET cc_start: 0.7251 (tpp) cc_final: 0.6325 (tpp) REVERT: A 574 PHE cc_start: 0.7385 (t80) cc_final: 0.7003 (t80) REVERT: A 589 GLU cc_start: 0.7017 (mm-30) cc_final: 0.6707 (mm-30) REVERT: A 594 LEU cc_start: 0.8276 (mt) cc_final: 0.7965 (mt) REVERT: A 599 LEU cc_start: 0.7748 (tp) cc_final: 0.7362 (tp) REVERT: A 618 ASP cc_start: 0.7651 (m-30) cc_final: 0.6974 (t0) REVERT: A 622 PHE cc_start: 0.7816 (m-80) cc_final: 0.6675 (m-10) REVERT: A 635 LYS cc_start: 0.8405 (mtmt) cc_final: 0.8083 (ttmm) REVERT: A 663 LEU cc_start: 0.8624 (mt) cc_final: 0.8410 (mt) REVERT: A 674 ASP cc_start: 0.6382 (m-30) cc_final: 0.6164 (m-30) REVERT: A 680 SER cc_start: 0.8798 (m) cc_final: 0.8539 (t) REVERT: A 683 GLN cc_start: 0.8130 (mm-40) cc_final: 0.7775 (mm-40) REVERT: A 720 HIS cc_start: 0.6474 (t70) cc_final: 0.6168 (t70) REVERT: A 724 LYS cc_start: 0.8381 (tttt) cc_final: 0.8125 (ttpt) REVERT: A 743 SER cc_start: 0.8348 (m) cc_final: 0.7675 (t) REVERT: A 755 ARG cc_start: 0.8083 (mtm-85) cc_final: 0.7569 (mtm-85) REVERT: A 759 CYS cc_start: 0.8371 (t) cc_final: 0.7902 (t) REVERT: A 760 LYS cc_start: 0.8596 (tttt) cc_final: 0.8040 (tttp) REVERT: A 767 ARG cc_start: 0.7725 (mtm-85) cc_final: 0.7430 (mtp180) REVERT: A 773 GLN cc_start: 0.7489 (tm-30) cc_final: 0.6934 (tp40) REVERT: A 775 ILE cc_start: 0.8576 (tt) cc_final: 0.8322 (mt) REVERT: A 787 GLN cc_start: 0.7715 (mm-40) cc_final: 0.7496 (mm-40) REVERT: A 804 LYS cc_start: 0.7618 (pttp) cc_final: 0.7255 (pttp) REVERT: A 807 LYS cc_start: 0.7939 (mttt) cc_final: 0.7700 (mttt) REVERT: A 813 ILE cc_start: 0.8510 (mt) cc_final: 0.8309 (tt) REVERT: A 842 ARG cc_start: 0.7166 (mmt90) cc_final: 0.6870 (mmt90) REVERT: A 1014 GLU cc_start: 0.7023 (mm-30) cc_final: 0.6741 (mm-30) REVERT: A 1032 PHE cc_start: 0.7948 (m-80) cc_final: 0.7578 (m-80) REVERT: A 1039 GLU cc_start: 0.7305 (pt0) cc_final: 0.6989 (pt0) REVERT: A 1045 GLN cc_start: 0.8205 (tt0) cc_final: 0.7947 (tt0) REVERT: A 1052 SER cc_start: 0.8198 (m) cc_final: 0.7655 (p) REVERT: A 1056 ARG cc_start: 0.7907 (ttm-80) cc_final: 0.7582 (tpp80) REVERT: A 1071 PHE cc_start: 0.7894 (m-80) cc_final: 0.7435 (m-80) REVERT: A 1076 ILE cc_start: 0.8824 (tt) cc_final: 0.8442 (tt) REVERT: A 1176 PHE cc_start: 0.7369 (m-80) cc_final: 0.7162 (m-80) REVERT: A 1192 VAL cc_start: 0.8336 (t) cc_final: 0.8103 (p) REVERT: A 1210 LYS cc_start: 0.6503 (mttt) cc_final: 0.5006 (mmtp) REVERT: A 1219 LEU cc_start: 0.7953 (tp) cc_final: 0.7536 (tp) REVERT: A 1288 LEU cc_start: 0.8337 (OUTLIER) cc_final: 0.8130 (mp) REVERT: A 1294 LEU cc_start: 0.8183 (mt) cc_final: 0.7903 (mt) REVERT: A 1313 LEU cc_start: 0.7790 (tp) cc_final: 0.7532 (mp) REVERT: A 1352 ARG cc_start: 0.7366 (mmt-90) cc_final: 0.7037 (mmt-90) REVERT: A 1369 ILE cc_start: 0.7045 (mm) cc_final: 0.6741 (mt) REVERT: A 1380 MET cc_start: 0.6113 (mtp) cc_final: 0.5547 (mtp) REVERT: A 1388 GLU cc_start: 0.6453 (tt0) cc_final: 0.6135 (tt0) REVERT: A 1391 ARG cc_start: 0.7124 (ttt180) cc_final: 0.6881 (ttt180) REVERT: B 16 ASN cc_start: 0.7137 (m-40) cc_final: 0.6869 (m110) REVERT: B 42 TYR cc_start: 0.7680 (m-10) cc_final: 0.7049 (m-80) REVERT: B 60 LYS cc_start: 0.7719 (OUTLIER) cc_final: 0.7458 (mtpp) REVERT: B 65 GLU cc_start: 0.6813 (tp30) cc_final: 0.6529 (tp30) REVERT: B 90 GLU cc_start: 0.7354 (tt0) cc_final: 0.6895 (pt0) REVERT: B 100 ILE cc_start: 0.8278 (mp) cc_final: 0.8011 (mp) REVERT: B 129 ARG cc_start: 0.7863 (mmt180) cc_final: 0.7608 (mtt-85) REVERT: B 158 ARG cc_start: 0.7851 (ttt90) cc_final: 0.7286 (tpt170) REVERT: B 180 PHE cc_start: 0.7131 (m-10) cc_final: 0.6923 (m-10) REVERT: B 194 GLU cc_start: 0.7058 (tt0) cc_final: 0.6386 (tm-30) REVERT: B 195 VAL cc_start: 0.8256 (t) cc_final: 0.7616 (m) REVERT: B 196 SER cc_start: 0.8125 (t) cc_final: 0.7352 (p) REVERT: B 197 LEU cc_start: 0.8539 (mt) cc_final: 0.8291 (mt) REVERT: B 215 GLU cc_start: 0.7176 (mm-30) cc_final: 0.6938 (mm-30) REVERT: B 234 GLN cc_start: 0.7112 (tp40) cc_final: 0.6548 (tp40) REVERT: B 248 ILE cc_start: 0.7855 (pt) cc_final: 0.7568 (mm) REVERT: B 252 ILE cc_start: 0.8474 (mm) cc_final: 0.8178 (tp) REVERT: B 260 CYS cc_start: 0.7503 (p) cc_final: 0.7048 (p) REVERT: B 276 MET cc_start: 0.7663 (mtp) cc_final: 0.7435 (mtp) REVERT: B 283 LEU cc_start: 0.8186 (tp) cc_final: 0.7790 (tt) REVERT: B 284 LEU cc_start: 0.7999 (mp) cc_final: 0.7798 (mt) REVERT: B 291 MET cc_start: 0.5047 (mtt) cc_final: 0.4554 (tmm) REVERT: B 298 LYS cc_start: 0.8336 (tttt) cc_final: 0.8097 (tttt) REVERT: B 299 ASP cc_start: 0.7172 (t0) cc_final: 0.6910 (t0) REVERT: B 301 ARG cc_start: 0.7220 (mtt180) cc_final: 0.6699 (mtm-85) REVERT: B 312 GLU cc_start: 0.7213 (mp0) cc_final: 0.6509 (mp0) REVERT: B 314 LEU cc_start: 0.8109 (tp) cc_final: 0.7556 (tp) REVERT: B 319 ASN cc_start: 0.7893 (m-40) cc_final: 0.7565 (t0) REVERT: B 326 SER cc_start: 0.8362 (t) cc_final: 0.7612 (p) REVERT: B 328 LEU cc_start: 0.7698 (mt) cc_final: 0.7302 (mt) REVERT: B 330 ASP cc_start: 0.6358 (m-30) cc_final: 0.6156 (m-30) REVERT: B 335 LYS cc_start: 0.7708 (tttt) cc_final: 0.7502 (ttpp) REVERT: B 354 THR cc_start: 0.8340 (m) cc_final: 0.8124 (t) REVERT: B 355 ASN cc_start: 0.8091 (t0) cc_final: 0.7640 (t0) REVERT: B 437 MET cc_start: 0.3096 (mmt) cc_final: 0.1517 (ppp) REVERT: B 723 LYS cc_start: 0.7619 (mttp) cc_final: 0.7293 (mttp) REVERT: B 727 GLN cc_start: 0.8492 (mm-40) cc_final: 0.8119 (mm110) REVERT: B 739 ARG cc_start: 0.7505 (ttp-110) cc_final: 0.7059 (ptm-80) REVERT: B 766 SER cc_start: 0.8743 (t) cc_final: 0.8317 (p) REVERT: B 784 GLU cc_start: 0.7654 (mm-30) cc_final: 0.7289 (mm-30) REVERT: B 790 ASN cc_start: 0.7376 (p0) cc_final: 0.6895 (p0) REVERT: B 792 LEU cc_start: 0.8529 (mt) cc_final: 0.8114 (mt) REVERT: B 794 ILE cc_start: 0.8252 (mt) cc_final: 0.7906 (mp) REVERT: B 800 GLU cc_start: 0.7572 (tt0) cc_final: 0.7299 (tt0) REVERT: B 808 LEU cc_start: 0.8258 (mt) cc_final: 0.7857 (mt) REVERT: B 817 VAL cc_start: 0.8766 (t) cc_final: 0.8340 (m) REVERT: B 824 ASP cc_start: 0.8261 (t0) cc_final: 0.7959 (t0) REVERT: B 825 PRO cc_start: 0.8737 (Cg_endo) cc_final: 0.8477 (Cg_exo) REVERT: B 831 VAL cc_start: 0.8492 (t) cc_final: 0.8252 (p) REVERT: B 864 LYS cc_start: 0.8376 (tttp) cc_final: 0.7503 (tttp) REVERT: B 872 SER cc_start: 0.8778 (t) cc_final: 0.8231 (m) REVERT: B 879 LYS cc_start: 0.7095 (mmtm) cc_final: 0.6735 (mmtm) REVERT: B 884 ILE cc_start: 0.7872 (OUTLIER) cc_final: 0.7390 (pt) REVERT: B 891 TYR cc_start: 0.7434 (m-10) cc_final: 0.6814 (m-10) REVERT: B 897 LYS cc_start: 0.8388 (mtmt) cc_final: 0.7948 (mtmt) REVERT: B 899 LEU cc_start: 0.7658 (mt) cc_final: 0.7387 (mp) REVERT: B 913 TYR cc_start: 0.8234 (m-80) cc_final: 0.7042 (m-80) REVERT: B 915 LYS cc_start: 0.7988 (mmtt) cc_final: 0.7491 (mmmt) REVERT: B 936 LYS cc_start: 0.7778 (mmtt) cc_final: 0.7475 (mmmt) REVERT: B 943 GLU cc_start: 0.7636 (tt0) cc_final: 0.7321 (tm-30) REVERT: B 944 GLU cc_start: 0.7145 (mt-10) cc_final: 0.6818 (mm-30) REVERT: B 958 GLU cc_start: 0.7481 (tp30) cc_final: 0.7125 (tp30) REVERT: B 993 GLN cc_start: 0.7822 (mm-40) cc_final: 0.7621 (tp40) REVERT: B 1006 VAL cc_start: 0.8239 (t) cc_final: 0.7873 (p) REVERT: B 1048 TYR cc_start: 0.8404 (t80) cc_final: 0.8115 (t80) REVERT: B 1049 ASN cc_start: 0.8226 (m-40) cc_final: 0.7901 (m110) REVERT: B 1058 LEU cc_start: 0.8541 (mt) cc_final: 0.8315 (tp) REVERT: B 1063 LYS cc_start: 0.8639 (mmtt) cc_final: 0.8300 (mmtt) REVERT: B 1067 LYS cc_start: 0.8536 (mttt) cc_final: 0.8202 (mtpt) REVERT: B 1128 ASP cc_start: 0.7646 (m-30) cc_final: 0.7445 (m-30) REVERT: B 1135 GLU cc_start: 0.7710 (mm-30) cc_final: 0.7455 (tm-30) REVERT: B 1136 LEU cc_start: 0.8601 (mt) cc_final: 0.8278 (mt) REVERT: C 8 GLN cc_start: 0.7405 (mt0) cc_final: 0.7076 (mt0) REVERT: C 19 THR cc_start: 0.8869 (m) cc_final: 0.8558 (p) REVERT: C 50 TYR cc_start: 0.6256 (m-80) cc_final: 0.6036 (m-80) REVERT: C 58 GLU cc_start: 0.7550 (mt-10) cc_final: 0.7236 (mt-10) REVERT: C 62 ARG cc_start: 0.7895 (mmm-85) cc_final: 0.7168 (mmm-85) REVERT: C 66 GLN cc_start: 0.7957 (mt0) cc_final: 0.7472 (mt0) REVERT: C 68 LEU cc_start: 0.8413 (mt) cc_final: 0.7897 (mt) REVERT: E 1 MET cc_start: 0.6159 (mpt) cc_final: 0.5946 (mpt) REVERT: E 11 LYS cc_start: 0.6877 (tptm) cc_final: 0.6532 (mtmm) REVERT: E 23 LYS cc_start: 0.7470 (OUTLIER) cc_final: 0.6858 (pttt) REVERT: E 31 MET cc_start: 0.5667 (mpp) cc_final: 0.5305 (mpp) REVERT: E 77 ILE cc_start: 0.8112 (mt) cc_final: 0.7653 (mp) REVERT: E 94 MET cc_start: 0.5693 (tpp) cc_final: 0.5252 (tpt) REVERT: E 155 MET cc_start: 0.6347 (mmp) cc_final: 0.5876 (mmp) REVERT: E 168 ASN cc_start: 0.8666 (m-40) cc_final: 0.8152 (m110) REVERT: E 171 LEU cc_start: 0.7657 (tp) cc_final: 0.7383 (tp) REVERT: E 174 ILE cc_start: 0.7636 (OUTLIER) cc_final: 0.7373 (mp) REVERT: E 176 LEU cc_start: 0.8587 (mt) cc_final: 0.8352 (mt) REVERT: E 177 ARG cc_start: 0.7789 (mmt90) cc_final: 0.7449 (ttm-80) REVERT: E 180 ARG cc_start: 0.8121 (ttm-80) cc_final: 0.7851 (tpp80) REVERT: E 325 ILE cc_start: 0.8578 (tt) cc_final: 0.8290 (mp) REVERT: E 328 ARG cc_start: 0.8131 (ttm170) cc_final: 0.7791 (ptm160) REVERT: E 369 LEU cc_start: 0.7960 (tp) cc_final: 0.7087 (tp) REVERT: E 376 LYS cc_start: 0.8202 (tttt) cc_final: 0.7818 (mttp) REVERT: E 415 MET cc_start: 0.7555 (OUTLIER) cc_final: 0.7225 (ttm) REVERT: E 427 MET cc_start: 0.7718 (mmm) cc_final: 0.7058 (mmm) REVERT: E 450 GLU cc_start: 0.6858 (tp30) cc_final: 0.6047 (tp30) REVERT: E 461 THR cc_start: 0.7222 (m) cc_final: 0.6894 (p) REVERT: E 466 ILE cc_start: 0.8833 (mt) cc_final: 0.8586 (mm) REVERT: E 475 GLU cc_start: 0.7679 (tt0) cc_final: 0.7450 (tt0) REVERT: E 484 ARG cc_start: 0.7319 (ttm110) cc_final: 0.6819 (ttm110) REVERT: E 489 LEU cc_start: 0.8793 (tt) cc_final: 0.8557 (tp) REVERT: E 493 LEU cc_start: 0.8037 (mt) cc_final: 0.7444 (mt) REVERT: E 494 GLU cc_start: 0.6744 (mp0) cc_final: 0.6364 (mp0) REVERT: E 535 LYS cc_start: 0.8129 (tptt) cc_final: 0.7861 (tptt) REVERT: E 571 MET cc_start: 0.7182 (tpp) cc_final: 0.6283 (tpp) REVERT: E 572 MET cc_start: 0.7882 (mtm) cc_final: 0.7557 (mpp) REVERT: E 589 GLU cc_start: 0.7076 (mm-30) cc_final: 0.6818 (mm-30) REVERT: E 609 ASN cc_start: 0.6576 (p0) cc_final: 0.6368 (p0) REVERT: E 621 ARG cc_start: 0.7744 (ttt-90) cc_final: 0.7370 (mtp85) REVERT: E 622 PHE cc_start: 0.7750 (m-80) cc_final: 0.7320 (m-10) REVERT: E 663 LEU cc_start: 0.8641 (mt) cc_final: 0.8420 (mt) REVERT: E 679 LYS cc_start: 0.8635 (mtmt) cc_final: 0.8405 (mtpp) REVERT: E 683 GLN cc_start: 0.8200 (mm-40) cc_final: 0.7602 (mm-40) REVERT: E 726 TRP cc_start: 0.8158 (m-10) cc_final: 0.7183 (m-90) REVERT: E 743 SER cc_start: 0.8395 (m) cc_final: 0.7671 (t) REVERT: E 755 ARG cc_start: 0.7729 (mtm-85) cc_final: 0.7486 (mtm-85) REVERT: E 759 CYS cc_start: 0.8488 (t) cc_final: 0.8087 (t) REVERT: E 760 LYS cc_start: 0.8622 (tttt) cc_final: 0.7981 (tttp) REVERT: E 767 ARG cc_start: 0.7796 (mtm-85) cc_final: 0.7553 (mtp180) REVERT: E 773 GLN cc_start: 0.7415 (tm-30) cc_final: 0.6833 (tp40) REVERT: E 777 LYS cc_start: 0.8336 (mmtt) cc_final: 0.7999 (mmmt) REVERT: E 787 GLN cc_start: 0.7771 (mm-40) cc_final: 0.7558 (mm-40) REVERT: E 808 TYR cc_start: 0.7921 (m-80) cc_final: 0.7111 (m-80) REVERT: E 811 GLU cc_start: 0.7668 (tt0) cc_final: 0.7319 (tp30) REVERT: E 813 ILE cc_start: 0.8616 (mt) cc_final: 0.8407 (tt) REVERT: E 1005 ASP cc_start: 0.7680 (m-30) cc_final: 0.7311 (m-30) REVERT: E 1052 SER cc_start: 0.8165 (m) cc_final: 0.7653 (p) REVERT: E 1056 ARG cc_start: 0.7948 (ttm-80) cc_final: 0.7731 (tpp80) REVERT: E 1057 ARG cc_start: 0.7527 (ptm160) cc_final: 0.7314 (ptt180) REVERT: E 1062 LYS cc_start: 0.7496 (mtpp) cc_final: 0.7145 (mtpp) REVERT: E 1067 ASP cc_start: 0.7034 (m-30) cc_final: 0.6706 (m-30) REVERT: E 1071 PHE cc_start: 0.7794 (m-80) cc_final: 0.7286 (m-80) REVERT: E 1076 ILE cc_start: 0.8797 (tt) cc_final: 0.8298 (tp) REVERT: E 1149 LEU cc_start: 0.8168 (mm) cc_final: 0.7968 (mm) REVERT: E 1183 GLU cc_start: 0.6807 (tt0) cc_final: 0.6495 (tt0) REVERT: E 1219 LEU cc_start: 0.8068 (tp) cc_final: 0.7497 (tp) REVERT: E 1271 LEU cc_start: 0.8118 (mt) cc_final: 0.7779 (mt) REVERT: E 1332 SER cc_start: 0.7245 (m) cc_final: 0.6784 (p) REVERT: E 1352 ARG cc_start: 0.7323 (mmt-90) cc_final: 0.6992 (mmt-90) REVERT: E 1365 TYR cc_start: 0.8297 (m-80) cc_final: 0.7835 (m-80) REVERT: E 1391 ARG cc_start: 0.7083 (ttt180) cc_final: 0.6665 (ttt180) REVERT: E 1392 GLN cc_start: 0.7621 (mt0) cc_final: 0.7381 (mm110) REVERT: F 16 ASN cc_start: 0.7064 (m-40) cc_final: 0.6816 (m110) REVERT: F 33 ILE cc_start: 0.8476 (mt) cc_final: 0.8231 (mm) REVERT: F 60 LYS cc_start: 0.7377 (mttt) cc_final: 0.6482 (ttmm) REVERT: F 61 ILE cc_start: 0.8180 (mt) cc_final: 0.7901 (mt) REVERT: F 63 VAL cc_start: 0.8119 (t) cc_final: 0.7750 (p) REVERT: F 68 ARG cc_start: 0.7890 (ttm110) cc_final: 0.7678 (ttp80) REVERT: F 85 ASN cc_start: 0.7995 (t0) cc_final: 0.7729 (t0) REVERT: F 90 GLU cc_start: 0.7501 (tt0) cc_final: 0.7273 (tt0) REVERT: F 120 ILE cc_start: 0.8493 (mt) cc_final: 0.8254 (mp) REVERT: F 158 ARG cc_start: 0.7889 (ttt90) cc_final: 0.7678 (tpt-90) REVERT: F 166 ASP cc_start: 0.7744 (t0) cc_final: 0.7534 (t0) REVERT: F 194 GLU cc_start: 0.7044 (tt0) cc_final: 0.6305 (tm-30) REVERT: F 195 VAL cc_start: 0.8248 (t) cc_final: 0.7624 (m) REVERT: F 196 SER cc_start: 0.8090 (t) cc_final: 0.7465 (p) REVERT: F 215 GLU cc_start: 0.7325 (mm-30) cc_final: 0.6887 (mm-30) REVERT: F 234 GLN cc_start: 0.7093 (tp40) cc_final: 0.6388 (tp40) REVERT: F 248 ILE cc_start: 0.7669 (pt) cc_final: 0.7467 (mm) REVERT: F 256 SER cc_start: 0.7062 (p) cc_final: 0.6713 (p) REVERT: F 260 CYS cc_start: 0.7498 (p) cc_final: 0.7015 (p) REVERT: F 262 ASN cc_start: 0.7826 (p0) cc_final: 0.7351 (t0) REVERT: F 276 MET cc_start: 0.7452 (mtp) cc_final: 0.7222 (mtp) REVERT: F 283 LEU cc_start: 0.8291 (tp) cc_final: 0.7950 (tt) REVERT: F 284 LEU cc_start: 0.7946 (mp) cc_final: 0.7674 (mp) REVERT: F 295 VAL cc_start: 0.7917 (t) cc_final: 0.7708 (m) REVERT: F 298 LYS cc_start: 0.8319 (tttt) cc_final: 0.8090 (tttt) REVERT: F 301 ARG cc_start: 0.7229 (mtt180) cc_final: 0.6648 (mtm-85) REVERT: F 303 GLU cc_start: 0.7085 (mp0) cc_final: 0.6450 (mp0) REVERT: F 312 GLU cc_start: 0.7047 (mp0) cc_final: 0.6359 (mp0) REVERT: F 314 LEU cc_start: 0.8107 (tp) cc_final: 0.7541 (tp) REVERT: F 323 PHE cc_start: 0.7711 (t80) cc_final: 0.7400 (t80) REVERT: F 328 LEU cc_start: 0.7797 (mt) cc_final: 0.7391 (mt) REVERT: F 354 THR cc_start: 0.8251 (m) cc_final: 0.7980 (t) REVERT: F 355 ASN cc_start: 0.7985 (t0) cc_final: 0.7470 (t0) REVERT: F 437 MET cc_start: 0.3439 (mtp) cc_final: 0.3013 (ppp) REVERT: F 581 MET cc_start: 0.2539 (tpp) cc_final: 0.1694 (tpp) REVERT: F 723 LYS cc_start: 0.7550 (mttp) cc_final: 0.7255 (mttp) REVERT: F 735 VAL cc_start: 0.8070 (t) cc_final: 0.7855 (m) REVERT: F 738 SER cc_start: 0.8222 (t) cc_final: 0.7898 (p) REVERT: F 761 LEU cc_start: 0.8457 (mt) cc_final: 0.8129 (mt) REVERT: F 784 GLU cc_start: 0.7665 (mm-30) cc_final: 0.7422 (mp0) REVERT: F 790 ASN cc_start: 0.7493 (p0) cc_final: 0.7079 (p0) REVERT: F 792 LEU cc_start: 0.8540 (mt) cc_final: 0.8037 (mt) REVERT: F 794 ILE cc_start: 0.8158 (mt) cc_final: 0.7825 (pt) REVERT: F 800 GLU cc_start: 0.7577 (tt0) cc_final: 0.7282 (tt0) REVERT: F 808 LEU cc_start: 0.7944 (mt) cc_final: 0.7723 (mt) REVERT: F 812 TYR cc_start: 0.6979 (m-10) cc_final: 0.6767 (m-10) REVERT: F 817 VAL cc_start: 0.8811 (t) cc_final: 0.8397 (m) REVERT: F 821 LEU cc_start: 0.8250 (mt) cc_final: 0.7978 (mt) REVERT: F 824 ASP cc_start: 0.8166 (t0) cc_final: 0.7884 (t0) REVERT: F 831 VAL cc_start: 0.8560 (t) cc_final: 0.8210 (p) REVERT: F 835 MET cc_start: 0.7753 (mmt) cc_final: 0.7518 (mmt) REVERT: F 840 GLU cc_start: 0.6783 (mt-10) cc_final: 0.6377 (mt-10) REVERT: F 844 LYS cc_start: 0.8232 (mttt) cc_final: 0.7909 (mttt) REVERT: F 848 ILE cc_start: 0.8781 (mt) cc_final: 0.8578 (mp) REVERT: F 855 ASP cc_start: 0.7723 (m-30) cc_final: 0.7409 (t0) REVERT: F 857 LYS cc_start: 0.8603 (tttt) cc_final: 0.8352 (tttt) REVERT: F 860 THR cc_start: 0.7666 (m) cc_final: 0.7455 (p) REVERT: F 864 LYS cc_start: 0.8317 (tttp) cc_final: 0.7512 (tttp) REVERT: F 872 SER cc_start: 0.8769 (t) cc_final: 0.8196 (m) REVERT: F 879 LYS cc_start: 0.7006 (mmtm) cc_final: 0.6614 (mmtm) REVERT: F 884 ILE cc_start: 0.7942 (OUTLIER) cc_final: 0.7513 (pt) REVERT: F 885 ASN cc_start: 0.8509 (OUTLIER) cc_final: 0.8294 (m-40) REVERT: F 889 ARG cc_start: 0.7866 (ttm170) cc_final: 0.7543 (ttm-80) REVERT: F 891 TYR cc_start: 0.7743 (m-10) cc_final: 0.7067 (m-10) REVERT: F 897 LYS cc_start: 0.8423 (mtmt) cc_final: 0.8015 (mtmt) REVERT: F 899 LEU cc_start: 0.7714 (mt) cc_final: 0.7505 (mp) REVERT: F 913 TYR cc_start: 0.8191 (m-80) cc_final: 0.7064 (m-80) REVERT: F 915 LYS cc_start: 0.7933 (mmtt) cc_final: 0.7216 (mmtt) REVERT: F 936 LYS cc_start: 0.7675 (mmtt) cc_final: 0.7444 (mmmt) REVERT: F 944 GLU cc_start: 0.7189 (mt-10) cc_final: 0.6778 (mp0) REVERT: F 959 ILE cc_start: 0.8075 (mt) cc_final: 0.7745 (mp) REVERT: F 989 ARG cc_start: 0.7331 (ptm160) cc_final: 0.6803 (ptm160) REVERT: F 995 VAL cc_start: 0.8178 (OUTLIER) cc_final: 0.7795 (p) REVERT: F 1048 TYR cc_start: 0.8351 (t80) cc_final: 0.8040 (t80) REVERT: F 1063 LYS cc_start: 0.8518 (mmtt) cc_final: 0.8069 (mmtt) REVERT: F 1083 GLU cc_start: 0.7635 (tt0) cc_final: 0.7364 (tp30) REVERT: F 1106 GLN cc_start: 0.8211 (pt0) cc_final: 0.7569 (pp30) REVERT: F 1128 ASP cc_start: 0.7718 (m-30) cc_final: 0.7475 (p0) REVERT: F 1129 LEU cc_start: 0.8378 (mt) cc_final: 0.7940 (mt) REVERT: F 1135 GLU cc_start: 0.7714 (mm-30) cc_final: 0.7410 (tm-30) REVERT: F 1138 ARG cc_start: 0.7887 (mtp180) cc_final: 0.7484 (ttm-80) REVERT: G 19 THR cc_start: 0.8895 (m) cc_final: 0.8637 (p) REVERT: G 36 ARG cc_start: 0.7645 (mtm180) cc_final: 0.7302 (mtm180) REVERT: G 68 LEU cc_start: 0.8368 (mt) cc_final: 0.7956 (mt) REVERT: H 240 SER cc_start: 0.8037 (t) cc_final: 0.7703 (t) REVERT: H 244 GLN cc_start: 0.7070 (mm-40) cc_final: 0.6797 (mm-40) outliers start: 70 outliers final: 33 residues processed: 1278 average time/residue: 0.2575 time to fit residues: 528.7979 Evaluate side-chains 1194 residues out of total 4472 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 1151 time to evaluate : 1.356 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 390 GLU Chi-restraints excluded: chain A residue 415 MET Chi-restraints excluded: chain A residue 465 SER Chi-restraints excluded: chain A residue 612 THR Chi-restraints excluded: chain A residue 617 ASN Chi-restraints excluded: chain A residue 1026 CYS Chi-restraints excluded: chain A residue 1135 ASN Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain A residue 1248 SER Chi-restraints excluded: chain A residue 1288 LEU Chi-restraints excluded: chain B residue 60 LYS Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 256 SER Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain B residue 737 SER Chi-restraints excluded: chain B residue 814 LEU Chi-restraints excluded: chain B residue 830 ILE Chi-restraints excluded: chain B residue 873 MET Chi-restraints excluded: chain B residue 884 ILE Chi-restraints excluded: chain C residue 63 ILE Chi-restraints excluded: chain D residue 149 VAL Chi-restraints excluded: chain E residue 23 LYS Chi-restraints excluded: chain E residue 34 ILE Chi-restraints excluded: chain E residue 55 ASP Chi-restraints excluded: chain E residue 174 ILE Chi-restraints excluded: chain E residue 394 HIS Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 415 MET Chi-restraints excluded: chain E residue 612 THR Chi-restraints excluded: chain E residue 1026 CYS Chi-restraints excluded: chain E residue 1141 LEU Chi-restraints excluded: chain E residue 1356 ASP Chi-restraints excluded: chain F residue 27 GLU Chi-restraints excluded: chain F residue 57 MET Chi-restraints excluded: chain F residue 167 VAL Chi-restraints excluded: chain F residue 336 LEU Chi-restraints excluded: chain F residue 728 GLU Chi-restraints excluded: chain F residue 830 ILE Chi-restraints excluded: chain F residue 873 MET Chi-restraints excluded: chain F residue 884 ILE Chi-restraints excluded: chain F residue 885 ASN Chi-restraints excluded: chain F residue 995 VAL Chi-restraints excluded: chain H residue 99 LYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 506 random chunks: chunk 68 optimal weight: 0.9990 chunk 13 optimal weight: 2.9990 chunk 462 optimal weight: 3.9990 chunk 367 optimal weight: 1.9990 chunk 244 optimal weight: 30.0000 chunk 474 optimal weight: 1.9990 chunk 390 optimal weight: 0.0050 chunk 477 optimal weight: 0.9990 chunk 429 optimal weight: 6.9990 chunk 69 optimal weight: 0.8980 chunk 262 optimal weight: 5.9990 overall best weight: 0.9800 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1140 HIS ** A1259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1392 GLN ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 163 HIS B 370 GLN B 672 ASN B 711 HIS ** B 806 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 845 GLN B 852 GLN B 885 ASN B1077 HIS D 259 GLN E 102 ASN ** E1134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 600 HIS F 711 HIS F 796 GLN ** H 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 259 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4212 r_free = 0.4212 target = 0.173113 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3726 r_free = 0.3726 target = 0.135953 restraints weight = 70684.693| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3788 r_free = 0.3788 target = 0.140626 restraints weight = 33860.765| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3827 r_free = 0.3827 target = 0.143628 restraints weight = 20068.785| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 42)----------------| | r_work = 0.3852 r_free = 0.3852 target = 0.145518 restraints weight = 13844.632| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3864 r_free = 0.3864 target = 0.146482 restraints weight = 10729.943| |-----------------------------------------------------------------------------| r_work (final): 0.3853 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6773 moved from start: 0.2816 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 41108 Z= 0.144 Angle : 0.639 12.139 55692 Z= 0.335 Chirality : 0.046 0.256 6294 Planarity : 0.004 0.047 7182 Dihedral : 5.789 41.965 5462 Min Nonbonded Distance : 2.473 Molprobity Statistics. All-atom Clashscore : 9.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.53 % Favored : 92.47 % Rotamer: Outliers : 2.06 % Allowed : 11.27 % Favored : 86.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -3.18 (0.11), residues: 5044 helix: -1.68 (0.13), residues: 1352 sheet: -1.73 (0.15), residues: 1092 loop : -2.53 (0.11), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG E 485 TYR 0.031 0.002 TYR E 49 PHE 0.026 0.002 PHE A1301 TRP 0.023 0.002 TRP D 137 HIS 0.010 0.001 HIS H 157 Details of bonding type rmsd covalent geometry : bond 0.00304 (41104) covalent geometry : angle 0.63844 (55684) SS BOND : bond 0.00438 ( 4) SS BOND : angle 2.00702 ( 8) hydrogen bonds : bond 0.04119 ( 1182) hydrogen bonds : angle 5.93456 ( 3270) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1261 residues out of total 4472 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 92 poor density : 1169 time to evaluate : 1.463 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.5897 (mpt) cc_final: 0.5678 (mpt) REVERT: A 23 LYS cc_start: 0.7749 (OUTLIER) cc_final: 0.7272 (pttp) REVERT: A 31 MET cc_start: 0.5912 (mtm) cc_final: 0.5638 (mtm) REVERT: A 94 MET cc_start: 0.5621 (ttp) cc_final: 0.5364 (tpt) REVERT: A 155 MET cc_start: 0.6188 (mmp) cc_final: 0.5705 (mmp) REVERT: A 168 ASN cc_start: 0.8559 (m-40) cc_final: 0.8063 (m110) REVERT: A 170 GLN cc_start: 0.7671 (mt0) cc_final: 0.7259 (tt0) REVERT: A 176 LEU cc_start: 0.8559 (mt) cc_final: 0.8318 (mt) REVERT: A 328 ARG cc_start: 0.7916 (ttm170) cc_final: 0.7248 (ttm-80) REVERT: A 331 LEU cc_start: 0.8029 (mt) cc_final: 0.7716 (mt) REVERT: A 344 LEU cc_start: 0.8049 (tp) cc_final: 0.7789 (tp) REVERT: A 354 GLU cc_start: 0.8129 (mt-10) cc_final: 0.7768 (pt0) REVERT: A 369 LEU cc_start: 0.8131 (tp) cc_final: 0.6819 (tp) REVERT: A 376 LYS cc_start: 0.8107 (tttt) cc_final: 0.7665 (mttm) REVERT: A 386 LYS cc_start: 0.8456 (tttt) cc_final: 0.8122 (ttmt) REVERT: A 390 GLU cc_start: 0.8057 (OUTLIER) cc_final: 0.7788 (tm-30) REVERT: A 427 MET cc_start: 0.7465 (mmm) cc_final: 0.7072 (mmm) REVERT: A 447 TRP cc_start: 0.7738 (t60) cc_final: 0.7473 (t-100) REVERT: A 450 GLU cc_start: 0.6817 (tp30) cc_final: 0.6176 (tp30) REVERT: A 461 THR cc_start: 0.7199 (m) cc_final: 0.6824 (p) REVERT: A 484 ARG cc_start: 0.7464 (ttm110) cc_final: 0.6932 (ttm110) REVERT: A 489 LEU cc_start: 0.8732 (tt) cc_final: 0.8370 (tp) REVERT: A 493 LEU cc_start: 0.8183 (mt) cc_final: 0.7558 (mt) REVERT: A 494 GLU cc_start: 0.6775 (mp0) cc_final: 0.6296 (mp0) REVERT: A 534 ILE cc_start: 0.8336 (mt) cc_final: 0.7918 (mm) REVERT: A 540 LYS cc_start: 0.8038 (mttt) cc_final: 0.7604 (mtmm) REVERT: A 542 SER cc_start: 0.8172 (m) cc_final: 0.7895 (p) REVERT: A 562 SER cc_start: 0.7874 (m) cc_final: 0.7604 (p) REVERT: A 571 MET cc_start: 0.7227 (tpp) cc_final: 0.6295 (tpp) REVERT: A 574 PHE cc_start: 0.7419 (t80) cc_final: 0.7029 (t80) REVERT: A 589 GLU cc_start: 0.7112 (mm-30) cc_final: 0.6770 (mm-30) REVERT: A 594 LEU cc_start: 0.8318 (mt) cc_final: 0.8020 (mt) REVERT: A 599 LEU cc_start: 0.7701 (tp) cc_final: 0.7315 (tp) REVERT: A 618 ASP cc_start: 0.7575 (OUTLIER) cc_final: 0.6935 (t70) REVERT: A 622 PHE cc_start: 0.7848 (m-80) cc_final: 0.7036 (m-80) REVERT: A 635 LYS cc_start: 0.8419 (mtmt) cc_final: 0.8135 (ttmm) REVERT: A 647 LEU cc_start: 0.7707 (tt) cc_final: 0.7471 (tp) REVERT: A 680 SER cc_start: 0.8778 (m) cc_final: 0.8572 (t) REVERT: A 683 GLN cc_start: 0.8154 (mm-40) cc_final: 0.7813 (mm-40) REVERT: A 724 LYS cc_start: 0.8421 (tttt) cc_final: 0.8139 (ttpt) REVERT: A 743 SER cc_start: 0.8343 (m) cc_final: 0.7580 (t) REVERT: A 755 ARG cc_start: 0.8083 (mtm-85) cc_final: 0.7554 (mtm-85) REVERT: A 759 CYS cc_start: 0.8284 (t) cc_final: 0.7648 (t) REVERT: A 760 LYS cc_start: 0.8464 (tttt) cc_final: 0.7909 (tttp) REVERT: A 767 ARG cc_start: 0.7735 (mtm-85) cc_final: 0.7487 (mtp180) REVERT: A 773 GLN cc_start: 0.7556 (tm-30) cc_final: 0.6956 (tp40) REVERT: A 775 ILE cc_start: 0.8588 (tt) cc_final: 0.8327 (mt) REVERT: A 777 LYS cc_start: 0.8362 (mmtt) cc_final: 0.7834 (mmtp) REVERT: A 787 GLN cc_start: 0.7746 (mm-40) cc_final: 0.7533 (mm-40) REVERT: A 789 LEU cc_start: 0.7510 (mp) cc_final: 0.7288 (mt) REVERT: A 804 LYS cc_start: 0.7667 (pttp) cc_final: 0.7229 (pttp) REVERT: A 807 LYS cc_start: 0.7897 (mttt) cc_final: 0.7653 (mttt) REVERT: A 808 TYR cc_start: 0.7939 (m-80) cc_final: 0.7683 (m-80) REVERT: A 840 GLN cc_start: 0.7781 (mt0) cc_final: 0.7535 (mt0) REVERT: A 842 ARG cc_start: 0.7183 (mmt90) cc_final: 0.6809 (mmt90) REVERT: A 855 ARG cc_start: 0.7654 (ttp-170) cc_final: 0.7404 (ttt-90) REVERT: A 878 MET cc_start: 0.6565 (mmm) cc_final: 0.6176 (mmm) REVERT: A 1014 GLU cc_start: 0.7139 (mm-30) cc_final: 0.6854 (mm-30) REVERT: A 1039 GLU cc_start: 0.7403 (pt0) cc_final: 0.7079 (pt0) REVERT: A 1045 GLN cc_start: 0.8162 (tt0) cc_final: 0.7928 (tt0) REVERT: A 1052 SER cc_start: 0.8183 (m) cc_final: 0.7677 (p) REVERT: A 1071 PHE cc_start: 0.7950 (m-80) cc_final: 0.7540 (m-80) REVERT: A 1076 ILE cc_start: 0.8755 (tt) cc_final: 0.8375 (tt) REVERT: A 1176 PHE cc_start: 0.7392 (m-80) cc_final: 0.7099 (m-80) REVERT: A 1210 LYS cc_start: 0.6685 (mttt) cc_final: 0.5095 (mmtp) REVERT: A 1219 LEU cc_start: 0.7848 (tp) cc_final: 0.7430 (tp) REVERT: A 1280 TRP cc_start: 0.7924 (m100) cc_final: 0.7597 (m100) REVERT: A 1313 LEU cc_start: 0.7824 (tp) cc_final: 0.7577 (mp) REVERT: A 1352 ARG cc_start: 0.7297 (mmt-90) cc_final: 0.7006 (mmt-90) REVERT: A 1355 PHE cc_start: 0.7843 (m-10) cc_final: 0.7406 (m-10) REVERT: A 1362 LYS cc_start: 0.7847 (mttp) cc_final: 0.7485 (mtmt) REVERT: A 1369 ILE cc_start: 0.7094 (mm) cc_final: 0.6843 (mt) REVERT: A 1371 ASN cc_start: 0.7543 (t0) cc_final: 0.7332 (t0) REVERT: A 1380 MET cc_start: 0.6122 (mtp) cc_final: 0.5573 (mtp) REVERT: A 1388 GLU cc_start: 0.6413 (tt0) cc_final: 0.6137 (tt0) REVERT: A 1391 ARG cc_start: 0.7116 (ttt180) cc_final: 0.6852 (ttt180) REVERT: B 16 ASN cc_start: 0.7142 (m-40) cc_final: 0.6907 (m110) REVERT: B 42 TYR cc_start: 0.7669 (m-10) cc_final: 0.6732 (m-80) REVERT: B 90 GLU cc_start: 0.7325 (tt0) cc_final: 0.6865 (pt0) REVERT: B 108 VAL cc_start: 0.8293 (OUTLIER) cc_final: 0.8035 (p) REVERT: B 130 MET cc_start: 0.7395 (ptp) cc_final: 0.7069 (mtp) REVERT: B 163 HIS cc_start: 0.7435 (t-90) cc_final: 0.7225 (t-90) REVERT: B 194 GLU cc_start: 0.7060 (tt0) cc_final: 0.6373 (tm-30) REVERT: B 195 VAL cc_start: 0.8291 (t) cc_final: 0.7455 (m) REVERT: B 234 GLN cc_start: 0.7321 (tp40) cc_final: 0.6611 (tp40) REVERT: B 235 GLU cc_start: 0.7277 (mm-30) cc_final: 0.7002 (mm-30) REVERT: B 248 ILE cc_start: 0.7795 (pt) cc_final: 0.7568 (mm) REVERT: B 260 CYS cc_start: 0.7509 (p) cc_final: 0.7076 (p) REVERT: B 263 ARG cc_start: 0.7676 (ttp-110) cc_final: 0.7390 (ttp-110) REVERT: B 276 MET cc_start: 0.7687 (mtp) cc_final: 0.7455 (mtp) REVERT: B 283 LEU cc_start: 0.8217 (tp) cc_final: 0.7828 (tt) REVERT: B 284 LEU cc_start: 0.7977 (mp) cc_final: 0.7742 (mt) REVERT: B 291 MET cc_start: 0.5157 (mtt) cc_final: 0.4591 (tmm) REVERT: B 299 ASP cc_start: 0.7115 (t0) cc_final: 0.6851 (t0) REVERT: B 301 ARG cc_start: 0.7213 (mtt180) cc_final: 0.6715 (mtm-85) REVERT: B 312 GLU cc_start: 0.7277 (mp0) cc_final: 0.6591 (mp0) REVERT: B 314 LEU cc_start: 0.8130 (tp) cc_final: 0.7715 (tp) REVERT: B 319 ASN cc_start: 0.7970 (m-40) cc_final: 0.7596 (t0) REVERT: B 326 SER cc_start: 0.8331 (t) cc_final: 0.7563 (p) REVERT: B 328 LEU cc_start: 0.7731 (mt) cc_final: 0.7347 (mt) REVERT: B 335 LYS cc_start: 0.7690 (tttt) cc_final: 0.7487 (ttpp) REVERT: B 354 THR cc_start: 0.8365 (m) cc_final: 0.8159 (t) REVERT: B 355 ASN cc_start: 0.8032 (t0) cc_final: 0.7743 (t0) REVERT: B 437 MET cc_start: 0.3006 (mmt) cc_final: 0.1419 (ppp) REVERT: B 723 LYS cc_start: 0.7659 (mttp) cc_final: 0.7287 (mttp) REVERT: B 739 ARG cc_start: 0.7665 (ttp-110) cc_final: 0.7294 (ptm-80) REVERT: B 766 SER cc_start: 0.8843 (t) cc_final: 0.8524 (m) REVERT: B 784 GLU cc_start: 0.7625 (mm-30) cc_final: 0.7240 (mm-30) REVERT: B 790 ASN cc_start: 0.7534 (p0) cc_final: 0.6934 (p0) REVERT: B 792 LEU cc_start: 0.8521 (mt) cc_final: 0.7897 (mt) REVERT: B 794 ILE cc_start: 0.7721 (mt) cc_final: 0.7479 (mm) REVERT: B 795 ASP cc_start: 0.7736 (t0) cc_final: 0.7420 (t70) REVERT: B 800 GLU cc_start: 0.7666 (tt0) cc_final: 0.7353 (tt0) REVERT: B 808 LEU cc_start: 0.8273 (mt) cc_final: 0.8026 (mt) REVERT: B 817 VAL cc_start: 0.8744 (t) cc_final: 0.8326 (m) REVERT: B 821 LEU cc_start: 0.8266 (mt) cc_final: 0.7950 (mt) REVERT: B 824 ASP cc_start: 0.8237 (t0) cc_final: 0.7994 (t0) REVERT: B 828 TYR cc_start: 0.7869 (m-80) cc_final: 0.7662 (m-80) REVERT: B 831 VAL cc_start: 0.8556 (t) cc_final: 0.8169 (p) REVERT: B 864 LYS cc_start: 0.8329 (tttp) cc_final: 0.7440 (tttp) REVERT: B 872 SER cc_start: 0.8790 (t) cc_final: 0.8279 (m) REVERT: B 879 LYS cc_start: 0.7129 (mmtm) cc_final: 0.6689 (mmtm) REVERT: B 884 ILE cc_start: 0.7923 (OUTLIER) cc_final: 0.7371 (pt) REVERT: B 891 TYR cc_start: 0.7601 (m-10) cc_final: 0.6901 (m-10) REVERT: B 897 LYS cc_start: 0.8434 (mtmt) cc_final: 0.7981 (mtmt) REVERT: B 899 LEU cc_start: 0.7670 (mt) cc_final: 0.7436 (mp) REVERT: B 913 TYR cc_start: 0.8288 (m-80) cc_final: 0.7495 (m-80) REVERT: B 915 LYS cc_start: 0.8031 (mmtt) cc_final: 0.7578 (mmmt) REVERT: B 936 LYS cc_start: 0.7811 (mmtt) cc_final: 0.7592 (mmtm) REVERT: B 943 GLU cc_start: 0.7547 (tt0) cc_final: 0.7330 (tm-30) REVERT: B 944 GLU cc_start: 0.7140 (mt-10) cc_final: 0.6842 (mm-30) REVERT: B 958 GLU cc_start: 0.7470 (tp30) cc_final: 0.7154 (tp30) REVERT: B 989 ARG cc_start: 0.7420 (ptm160) cc_final: 0.7012 (mtm-85) REVERT: B 1006 VAL cc_start: 0.8276 (OUTLIER) cc_final: 0.7986 (p) REVERT: B 1048 TYR cc_start: 0.8436 (t80) cc_final: 0.8078 (t80) REVERT: B 1058 LEU cc_start: 0.8489 (mt) cc_final: 0.8280 (tp) REVERT: B 1063 LYS cc_start: 0.8624 (mmtt) cc_final: 0.8247 (mmtt) REVERT: B 1067 LYS cc_start: 0.8523 (mttt) cc_final: 0.8107 (mtpp) REVERT: B 1128 ASP cc_start: 0.7677 (m-30) cc_final: 0.7438 (m-30) REVERT: B 1135 GLU cc_start: 0.7722 (mm-30) cc_final: 0.7183 (mm-30) REVERT: C 8 GLN cc_start: 0.7437 (mt0) cc_final: 0.7104 (mt0) REVERT: C 19 THR cc_start: 0.8888 (m) cc_final: 0.8667 (p) REVERT: C 32 ARG cc_start: 0.6979 (ttp-110) cc_final: 0.6665 (ttm110) REVERT: C 66 GLN cc_start: 0.7989 (mt0) cc_final: 0.7609 (mt0) REVERT: C 68 LEU cc_start: 0.8486 (mt) cc_final: 0.7941 (mt) REVERT: D 240 SER cc_start: 0.7935 (t) cc_final: 0.7713 (p) REVERT: E 1 MET cc_start: 0.6268 (mpt) cc_final: 0.6011 (mpt) REVERT: E 11 LYS cc_start: 0.6691 (tptm) cc_final: 0.6486 (mtmm) REVERT: E 23 LYS cc_start: 0.7472 (OUTLIER) cc_final: 0.6919 (pttt) REVERT: E 31 MET cc_start: 0.5467 (mpp) cc_final: 0.5071 (mpp) REVERT: E 77 ILE cc_start: 0.8116 (mt) cc_final: 0.7650 (mp) REVERT: E 94 MET cc_start: 0.5656 (tpp) cc_final: 0.5177 (tpt) REVERT: E 113 MET cc_start: 0.6445 (ttp) cc_final: 0.6155 (ttp) REVERT: E 155 MET cc_start: 0.6385 (mmp) cc_final: 0.5863 (mmp) REVERT: E 168 ASN cc_start: 0.8676 (m-40) cc_final: 0.8146 (m110) REVERT: E 171 LEU cc_start: 0.7710 (tp) cc_final: 0.7464 (tp) REVERT: E 174 ILE cc_start: 0.7812 (OUTLIER) cc_final: 0.7508 (mp) REVERT: E 176 LEU cc_start: 0.8608 (mt) cc_final: 0.8363 (mt) REVERT: E 177 ARG cc_start: 0.7866 (mmt90) cc_final: 0.7487 (ttm-80) REVERT: E 328 ARG cc_start: 0.8116 (ttm170) cc_final: 0.7848 (ptm160) REVERT: E 331 LEU cc_start: 0.8128 (mt) cc_final: 0.7916 (mt) REVERT: E 347 PHE cc_start: 0.8297 (m-10) cc_final: 0.7793 (m-80) REVERT: E 369 LEU cc_start: 0.7963 (tp) cc_final: 0.7221 (tp) REVERT: E 376 LYS cc_start: 0.8212 (tttt) cc_final: 0.7796 (mttp) REVERT: E 415 MET cc_start: 0.7573 (OUTLIER) cc_final: 0.7229 (tpp) REVERT: E 427 MET cc_start: 0.7711 (mmm) cc_final: 0.7053 (mmm) REVERT: E 450 GLU cc_start: 0.6810 (tp30) cc_final: 0.6043 (tp30) REVERT: E 461 THR cc_start: 0.7206 (m) cc_final: 0.6884 (p) REVERT: E 475 GLU cc_start: 0.7717 (tt0) cc_final: 0.7498 (tt0) REVERT: E 484 ARG cc_start: 0.7383 (ttm110) cc_final: 0.6898 (ttm110) REVERT: E 489 LEU cc_start: 0.8752 (tt) cc_final: 0.8517 (tp) REVERT: E 493 LEU cc_start: 0.8048 (mt) cc_final: 0.7581 (mt) REVERT: E 494 GLU cc_start: 0.6759 (mp0) cc_final: 0.6413 (mp0) REVERT: E 542 SER cc_start: 0.8439 (m) cc_final: 0.8184 (p) REVERT: E 562 SER cc_start: 0.7732 (m) cc_final: 0.7508 (p) REVERT: E 571 MET cc_start: 0.7196 (tpp) cc_final: 0.6260 (tpp) REVERT: E 572 MET cc_start: 0.7882 (mtm) cc_final: 0.7548 (mpp) REVERT: E 589 GLU cc_start: 0.7133 (mm-30) cc_final: 0.6867 (mm-30) REVERT: E 594 LEU cc_start: 0.8065 (mt) cc_final: 0.7749 (mt) REVERT: E 621 ARG cc_start: 0.7616 (ttt-90) cc_final: 0.7346 (mtp85) REVERT: E 622 PHE cc_start: 0.7812 (m-80) cc_final: 0.7393 (m-10) REVERT: E 679 LYS cc_start: 0.8650 (mtmt) cc_final: 0.8268 (mtpp) REVERT: E 683 GLN cc_start: 0.8178 (mm-40) cc_final: 0.7871 (mm-40) REVERT: E 743 SER cc_start: 0.8369 (m) cc_final: 0.7686 (t) REVERT: E 755 ARG cc_start: 0.7842 (mtm-85) cc_final: 0.7475 (mtm-85) REVERT: E 759 CYS cc_start: 0.8436 (t) cc_final: 0.7947 (t) REVERT: E 760 LYS cc_start: 0.8533 (tttt) cc_final: 0.7825 (tttp) REVERT: E 767 ARG cc_start: 0.7726 (mtm-85) cc_final: 0.7511 (mtp180) REVERT: E 772 ARG cc_start: 0.7546 (mmm-85) cc_final: 0.7337 (mmm-85) REVERT: E 773 GLN cc_start: 0.7430 (tm-30) cc_final: 0.6884 (tp40) REVERT: E 777 LYS cc_start: 0.8323 (mmtt) cc_final: 0.8038 (mmmt) REVERT: E 787 GLN cc_start: 0.7822 (mm-40) cc_final: 0.7567 (mm-40) REVERT: E 807 LYS cc_start: 0.7984 (ttpt) cc_final: 0.7755 (ttpt) REVERT: E 808 TYR cc_start: 0.7783 (m-80) cc_final: 0.7282 (m-80) REVERT: E 811 GLU cc_start: 0.7758 (tt0) cc_final: 0.7323 (tp30) REVERT: E 813 ILE cc_start: 0.8622 (mt) cc_final: 0.8393 (tt) REVERT: E 1014 GLU cc_start: 0.7124 (mm-30) cc_final: 0.6819 (mm-30) REVERT: E 1052 SER cc_start: 0.8131 (m) cc_final: 0.7668 (p) REVERT: E 1056 ARG cc_start: 0.7954 (ttm-80) cc_final: 0.7652 (tpp80) REVERT: E 1067 ASP cc_start: 0.7048 (m-30) cc_final: 0.6765 (m-30) REVERT: E 1071 PHE cc_start: 0.7921 (m-80) cc_final: 0.7397 (m-80) REVERT: E 1076 ILE cc_start: 0.8755 (tt) cc_final: 0.8219 (tp) REVERT: E 1174 HIS cc_start: 0.8309 (OUTLIER) cc_final: 0.8077 (m-70) REVERT: E 1183 GLU cc_start: 0.6730 (tt0) cc_final: 0.6482 (tt0) REVERT: E 1191 ARG cc_start: 0.7794 (mtt-85) cc_final: 0.7345 (mtt-85) REVERT: E 1219 LEU cc_start: 0.7991 (tp) cc_final: 0.7485 (tp) REVERT: E 1271 LEU cc_start: 0.8091 (mt) cc_final: 0.7860 (mt) REVERT: E 1313 LEU cc_start: 0.7602 (mt) cc_final: 0.7399 (mt) REVERT: E 1336 THR cc_start: 0.8563 (m) cc_final: 0.8172 (p) REVERT: E 1352 ARG cc_start: 0.7288 (mmt-90) cc_final: 0.7044 (mmt-90) REVERT: E 1356 ASP cc_start: 0.7450 (OUTLIER) cc_final: 0.7181 (t0) REVERT: E 1362 LYS cc_start: 0.7924 (mttp) cc_final: 0.7612 (mtmt) REVERT: E 1365 TYR cc_start: 0.8306 (m-80) cc_final: 0.7792 (m-80) REVERT: E 1391 ARG cc_start: 0.7005 (ttt180) cc_final: 0.6661 (ttt180) REVERT: F 1 MET cc_start: 0.6137 (ptp) cc_final: 0.5378 (ptt) REVERT: F 42 TYR cc_start: 0.7672 (m-10) cc_final: 0.6979 (m-80) REVERT: F 60 LYS cc_start: 0.7165 (mttt) cc_final: 0.6728 (ttmm) REVERT: F 61 ILE cc_start: 0.8168 (mt) cc_final: 0.7925 (mt) REVERT: F 63 VAL cc_start: 0.8154 (t) cc_final: 0.7790 (p) REVERT: F 68 ARG cc_start: 0.7871 (ttm110) cc_final: 0.7665 (ttp80) REVERT: F 90 GLU cc_start: 0.7488 (tt0) cc_final: 0.7261 (tt0) REVERT: F 120 ILE cc_start: 0.8509 (mt) cc_final: 0.8239 (mp) REVERT: F 178 ILE cc_start: 0.8335 (mt) cc_final: 0.8123 (mt) REVERT: F 194 GLU cc_start: 0.7037 (tt0) cc_final: 0.6269 (tm-30) REVERT: F 195 VAL cc_start: 0.8302 (t) cc_final: 0.7453 (m) REVERT: F 196 SER cc_start: 0.8060 (t) cc_final: 0.7372 (p) REVERT: F 234 GLN cc_start: 0.7326 (tp40) cc_final: 0.6407 (tp40) REVERT: F 241 ASN cc_start: 0.7146 (t0) cc_final: 0.6893 (t0) REVERT: F 243 ASP cc_start: 0.6513 (p0) cc_final: 0.5243 (p0) REVERT: F 244 LYS cc_start: 0.7837 (mmtt) cc_final: 0.7446 (mmtt) REVERT: F 260 CYS cc_start: 0.7408 (p) cc_final: 0.6972 (p) REVERT: F 262 ASN cc_start: 0.7744 (p0) cc_final: 0.7391 (t0) REVERT: F 276 MET cc_start: 0.7458 (mtp) cc_final: 0.7215 (mtp) REVERT: F 283 LEU cc_start: 0.8354 (tp) cc_final: 0.8010 (tt) REVERT: F 284 LEU cc_start: 0.8093 (mp) cc_final: 0.7809 (mt) REVERT: F 295 VAL cc_start: 0.7983 (t) cc_final: 0.7737 (m) REVERT: F 301 ARG cc_start: 0.7231 (mtt180) cc_final: 0.6723 (mtm-85) REVERT: F 303 GLU cc_start: 0.7060 (mp0) cc_final: 0.6774 (mp0) REVERT: F 312 GLU cc_start: 0.6954 (mp0) cc_final: 0.6623 (mp0) REVERT: F 314 LEU cc_start: 0.8048 (tp) cc_final: 0.7737 (tp) REVERT: F 323 PHE cc_start: 0.7738 (t80) cc_final: 0.7364 (t80) REVERT: F 328 LEU cc_start: 0.7821 (mt) cc_final: 0.7425 (mt) REVERT: F 354 THR cc_start: 0.8253 (m) cc_final: 0.7992 (t) REVERT: F 355 ASN cc_start: 0.7940 (t0) cc_final: 0.7533 (t0) REVERT: F 437 MET cc_start: 0.3577 (mtp) cc_final: 0.3058 (ppp) REVERT: F 581 MET cc_start: 0.2585 (tpp) cc_final: 0.1802 (tpp) REVERT: F 723 LYS cc_start: 0.7634 (mttp) cc_final: 0.7217 (mttp) REVERT: F 735 VAL cc_start: 0.7955 (t) cc_final: 0.7711 (m) REVERT: F 738 SER cc_start: 0.8350 (t) cc_final: 0.7986 (p) REVERT: F 761 LEU cc_start: 0.8468 (mt) cc_final: 0.8100 (mm) REVERT: F 784 GLU cc_start: 0.7765 (mm-30) cc_final: 0.7365 (mp0) REVERT: F 790 ASN cc_start: 0.7518 (p0) cc_final: 0.7142 (p0) REVERT: F 792 LEU cc_start: 0.8477 (mt) cc_final: 0.7990 (mt) REVERT: F 795 ASP cc_start: 0.7591 (t0) cc_final: 0.6927 (t70) REVERT: F 796 GLN cc_start: 0.7145 (OUTLIER) cc_final: 0.6890 (tp-100) REVERT: F 800 GLU cc_start: 0.7679 (tt0) cc_final: 0.7330 (tt0) REVERT: F 808 LEU cc_start: 0.8014 (mt) cc_final: 0.7719 (mt) REVERT: F 812 TYR cc_start: 0.6865 (m-10) cc_final: 0.6617 (m-10) REVERT: F 817 VAL cc_start: 0.8745 (t) cc_final: 0.8321 (m) REVERT: F 821 LEU cc_start: 0.8266 (mt) cc_final: 0.7968 (mt) REVERT: F 824 ASP cc_start: 0.8163 (t0) cc_final: 0.7894 (t0) REVERT: F 831 VAL cc_start: 0.8576 (t) cc_final: 0.8283 (p) REVERT: F 844 LYS cc_start: 0.8165 (mttt) cc_final: 0.7915 (mttt) REVERT: F 855 ASP cc_start: 0.7701 (m-30) cc_final: 0.7395 (t0) REVERT: F 857 LYS cc_start: 0.8600 (tttt) cc_final: 0.8335 (tttt) REVERT: F 864 LYS cc_start: 0.8453 (tttp) cc_final: 0.8252 (tttp) REVERT: F 872 SER cc_start: 0.8743 (t) cc_final: 0.8181 (m) REVERT: F 879 LYS cc_start: 0.6935 (mmtm) cc_final: 0.6554 (mmtm) REVERT: F 884 ILE cc_start: 0.7883 (OUTLIER) cc_final: 0.7466 (pt) REVERT: F 889 ARG cc_start: 0.7843 (ttm170) cc_final: 0.7642 (ttm-80) REVERT: F 897 LYS cc_start: 0.8448 (mtmt) cc_final: 0.8153 (mtmt) REVERT: F 902 GLU cc_start: 0.7418 (tp30) cc_final: 0.7188 (tp30) REVERT: F 913 TYR cc_start: 0.8253 (m-80) cc_final: 0.7498 (m-80) REVERT: F 915 LYS cc_start: 0.8000 (mmtt) cc_final: 0.7340 (mmtp) REVERT: F 959 ILE cc_start: 0.8147 (mt) cc_final: 0.7719 (mp) REVERT: F 989 ARG cc_start: 0.7261 (ptm160) cc_final: 0.6916 (mtm-85) REVERT: F 995 VAL cc_start: 0.8225 (OUTLIER) cc_final: 0.7848 (p) REVERT: F 1006 VAL cc_start: 0.8275 (OUTLIER) cc_final: 0.7959 (p) REVERT: F 1048 TYR cc_start: 0.8324 (t80) cc_final: 0.7914 (t80) REVERT: F 1057 ARG cc_start: 0.7571 (mmm160) cc_final: 0.7364 (tpp80) REVERT: F 1063 LYS cc_start: 0.8463 (mmtt) cc_final: 0.8069 (mmtt) REVERT: F 1106 GLN cc_start: 0.8266 (pt0) cc_final: 0.7585 (pp30) REVERT: F 1128 ASP cc_start: 0.7850 (m-30) cc_final: 0.7189 (t0) REVERT: F 1135 GLU cc_start: 0.7801 (mm-30) cc_final: 0.7553 (tm-30) REVERT: F 1138 ARG cc_start: 0.7846 (mtp180) cc_final: 0.7435 (ttm-80) REVERT: G 19 THR cc_start: 0.8922 (m) cc_final: 0.8690 (p) REVERT: G 36 ARG cc_start: 0.7652 (mtm180) cc_final: 0.7316 (mtm180) REVERT: G 68 LEU cc_start: 0.8408 (mt) cc_final: 0.7991 (mt) REVERT: H 179 LEU cc_start: 0.7782 (tp) cc_final: 0.7535 (tp) REVERT: H 240 SER cc_start: 0.8083 (t) cc_final: 0.7685 (t) REVERT: H 244 GLN cc_start: 0.7138 (mm-40) cc_final: 0.6830 (mm-40) outliers start: 92 outliers final: 53 residues processed: 1207 average time/residue: 0.2638 time to fit residues: 511.0488 Evaluate side-chains 1203 residues out of total 4472 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 68 poor density : 1135 time to evaluate : 1.456 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 LYS Chi-restraints excluded: chain A residue 70 MET Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 390 GLU Chi-restraints excluded: chain A residue 415 MET Chi-restraints excluded: chain A residue 465 SER Chi-restraints excluded: chain A residue 475 GLU Chi-restraints excluded: chain A residue 546 THR Chi-restraints excluded: chain A residue 612 THR Chi-restraints excluded: chain A residue 617 ASN Chi-restraints excluded: chain A residue 618 ASP Chi-restraints excluded: chain A residue 1026 CYS Chi-restraints excluded: chain A residue 1085 VAL Chi-restraints excluded: chain A residue 1135 ASN Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain B residue 45 THR Chi-restraints excluded: chain B residue 64 MET Chi-restraints excluded: chain B residue 108 VAL Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 256 SER Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain B residue 737 SER Chi-restraints excluded: chain B residue 788 VAL Chi-restraints excluded: chain B residue 814 LEU Chi-restraints excluded: chain B residue 830 ILE Chi-restraints excluded: chain B residue 884 ILE Chi-restraints excluded: chain B residue 894 THR Chi-restraints excluded: chain B residue 1006 VAL Chi-restraints excluded: chain C residue 61 ILE Chi-restraints excluded: chain D residue 99 LYS Chi-restraints excluded: chain D residue 149 VAL Chi-restraints excluded: chain D residue 242 LEU Chi-restraints excluded: chain E residue 23 LYS Chi-restraints excluded: chain E residue 55 ASP Chi-restraints excluded: chain E residue 174 ILE Chi-restraints excluded: chain E residue 390 GLU Chi-restraints excluded: chain E residue 394 HIS Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 415 MET Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 612 THR Chi-restraints excluded: chain E residue 1026 CYS Chi-restraints excluded: chain E residue 1085 VAL Chi-restraints excluded: chain E residue 1174 HIS Chi-restraints excluded: chain E residue 1212 LEU Chi-restraints excluded: chain E residue 1294 LEU Chi-restraints excluded: chain E residue 1356 ASP Chi-restraints excluded: chain F residue 27 GLU Chi-restraints excluded: chain F residue 45 THR Chi-restraints excluded: chain F residue 57 MET Chi-restraints excluded: chain F residue 167 VAL Chi-restraints excluded: chain F residue 315 THR Chi-restraints excluded: chain F residue 317 LEU Chi-restraints excluded: chain F residue 336 LEU Chi-restraints excluded: chain F residue 363 CYS Chi-restraints excluded: chain F residue 728 GLU Chi-restraints excluded: chain F residue 796 GLN Chi-restraints excluded: chain F residue 873 MET Chi-restraints excluded: chain F residue 884 ILE Chi-restraints excluded: chain F residue 894 THR Chi-restraints excluded: chain F residue 985 THR Chi-restraints excluded: chain F residue 995 VAL Chi-restraints excluded: chain F residue 1006 VAL Chi-restraints excluded: chain F residue 1049 ASN Chi-restraints excluded: chain F residue 1129 LEU Chi-restraints excluded: chain G residue 61 ILE Chi-restraints excluded: chain H residue 157 HIS Chi-restraints excluded: chain H residue 283 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 506 random chunks: chunk 146 optimal weight: 3.9990 chunk 48 optimal weight: 0.7980 chunk 3 optimal weight: 3.9990 chunk 58 optimal weight: 1.9990 chunk 306 optimal weight: 0.0670 chunk 373 optimal weight: 4.9990 chunk 422 optimal weight: 6.9990 chunk 90 optimal weight: 5.9990 chunk 459 optimal weight: 0.7980 chunk 134 optimal weight: 0.4980 chunk 298 optimal weight: 0.0170 overall best weight: 0.4356 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 433 HIS A 519 HIS A 602 GLN A1074 HIS ** A1134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1140 HIS ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 241 ASN ** B 759 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 806 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 845 GLN E 433 HIS ** E1134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1296 GLN ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 66 GLN ** H 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4237 r_free = 0.4237 target = 0.175164 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3754 r_free = 0.3754 target = 0.138040 restraints weight = 70139.353| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3816 r_free = 0.3816 target = 0.142784 restraints weight = 33424.423| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3856 r_free = 0.3856 target = 0.145821 restraints weight = 19721.731| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.3882 r_free = 0.3882 target = 0.147801 restraints weight = 13478.856| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.3896 r_free = 0.3896 target = 0.148919 restraints weight = 10349.830| |-----------------------------------------------------------------------------| r_work (final): 0.3885 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6731 moved from start: 0.3214 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 41108 Z= 0.111 Angle : 0.611 11.414 55692 Z= 0.315 Chirality : 0.045 0.248 6294 Planarity : 0.004 0.051 7182 Dihedral : 5.442 41.161 5462 Min Nonbonded Distance : 2.313 Molprobity Statistics. All-atom Clashscore : 9.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.51 % Favored : 92.49 % Rotamer: Outliers : 2.06 % Allowed : 12.57 % Favored : 85.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.74 (0.11), residues: 5044 helix: -1.11 (0.14), residues: 1324 sheet: -1.50 (0.16), residues: 1080 loop : -2.35 (0.12), residues: 2640 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG E 485 TYR 0.030 0.001 TYR E 49 PHE 0.030 0.001 PHE D 193 TRP 0.020 0.001 TRP A 726 HIS 0.004 0.001 HIS E 433 Details of bonding type rmsd covalent geometry : bond 0.00241 (41104) covalent geometry : angle 0.61108 (55684) SS BOND : bond 0.01362 ( 4) SS BOND : angle 0.85113 ( 8) hydrogen bonds : bond 0.03416 ( 1182) hydrogen bonds : angle 5.52141 ( 3270) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1255 residues out of total 4472 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 92 poor density : 1163 time to evaluate : 1.498 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.5843 (mpt) cc_final: 0.5595 (mpt) REVERT: A 23 LYS cc_start: 0.7674 (OUTLIER) cc_final: 0.7231 (pttp) REVERT: A 31 MET cc_start: 0.5905 (mtm) cc_final: 0.5640 (mtm) REVERT: A 155 MET cc_start: 0.6094 (mmp) cc_final: 0.5421 (mmp) REVERT: A 170 GLN cc_start: 0.7627 (mt0) cc_final: 0.7357 (tt0) REVERT: A 176 LEU cc_start: 0.8566 (mt) cc_final: 0.8318 (mt) REVERT: A 181 GLU cc_start: 0.8218 (mt-10) cc_final: 0.7960 (pt0) REVERT: A 325 ILE cc_start: 0.8685 (tp) cc_final: 0.8340 (mp) REVERT: A 331 LEU cc_start: 0.8014 (mt) cc_final: 0.7704 (mt) REVERT: A 354 GLU cc_start: 0.8157 (mt-10) cc_final: 0.7797 (pt0) REVERT: A 376 LYS cc_start: 0.8080 (tttt) cc_final: 0.7638 (mttp) REVERT: A 386 LYS cc_start: 0.8501 (tttt) cc_final: 0.8144 (ttmt) REVERT: A 427 MET cc_start: 0.7470 (mmm) cc_final: 0.7042 (mmm) REVERT: A 447 TRP cc_start: 0.7736 (t60) cc_final: 0.7419 (t-100) REVERT: A 450 GLU cc_start: 0.6776 (tp30) cc_final: 0.6193 (tp30) REVERT: A 458 CYS cc_start: 0.8111 (t) cc_final: 0.7887 (t) REVERT: A 461 THR cc_start: 0.7292 (m) cc_final: 0.6836 (p) REVERT: A 462 MET cc_start: 0.7124 (mmm) cc_final: 0.6920 (mmm) REVERT: A 466 ILE cc_start: 0.8810 (mp) cc_final: 0.8593 (mp) REVERT: A 484 ARG cc_start: 0.7448 (ttm110) cc_final: 0.6917 (ttm110) REVERT: A 489 LEU cc_start: 0.8711 (tt) cc_final: 0.8436 (tp) REVERT: A 493 LEU cc_start: 0.8159 (mt) cc_final: 0.7567 (mt) REVERT: A 494 GLU cc_start: 0.6688 (mp0) cc_final: 0.6244 (mp0) REVERT: A 534 ILE cc_start: 0.8220 (mt) cc_final: 0.7818 (mm) REVERT: A 540 LYS cc_start: 0.8016 (mttt) cc_final: 0.7579 (mtmm) REVERT: A 542 SER cc_start: 0.8246 (m) cc_final: 0.7976 (p) REVERT: A 562 SER cc_start: 0.7731 (m) cc_final: 0.7493 (p) REVERT: A 571 MET cc_start: 0.7198 (tpp) cc_final: 0.6248 (tpp) REVERT: A 574 PHE cc_start: 0.7430 (t80) cc_final: 0.6977 (t80) REVERT: A 589 GLU cc_start: 0.7153 (mm-30) cc_final: 0.6798 (mm-30) REVERT: A 594 LEU cc_start: 0.8224 (mt) cc_final: 0.7910 (mt) REVERT: A 598 GLN cc_start: 0.7268 (pp30) cc_final: 0.6818 (pp30) REVERT: A 599 LEU cc_start: 0.7645 (tp) cc_final: 0.7423 (tp) REVERT: A 618 ASP cc_start: 0.7507 (OUTLIER) cc_final: 0.6826 (t70) REVERT: A 622 PHE cc_start: 0.7819 (m-80) cc_final: 0.7037 (m-80) REVERT: A 635 LYS cc_start: 0.8384 (mtmt) cc_final: 0.8129 (ttmm) REVERT: A 647 LEU cc_start: 0.7728 (tt) cc_final: 0.7485 (tp) REVERT: A 680 SER cc_start: 0.8787 (m) cc_final: 0.8562 (t) REVERT: A 683 GLN cc_start: 0.8083 (mm-40) cc_final: 0.7794 (mm-40) REVERT: A 724 LYS cc_start: 0.8427 (tttt) cc_final: 0.8123 (ttpt) REVERT: A 743 SER cc_start: 0.8294 (m) cc_final: 0.7715 (t) REVERT: A 755 ARG cc_start: 0.8127 (mtm-85) cc_final: 0.7527 (mtm-85) REVERT: A 759 CYS cc_start: 0.8243 (t) cc_final: 0.7601 (t) REVERT: A 767 ARG cc_start: 0.7688 (mtm-85) cc_final: 0.7476 (mtp180) REVERT: A 773 GLN cc_start: 0.7513 (tm-30) cc_final: 0.6998 (tp40) REVERT: A 775 ILE cc_start: 0.8573 (tt) cc_final: 0.8312 (mt) REVERT: A 777 LYS cc_start: 0.8300 (mmtt) cc_final: 0.7766 (mmtp) REVERT: A 787 GLN cc_start: 0.7734 (mm-40) cc_final: 0.7496 (mm-40) REVERT: A 789 LEU cc_start: 0.7751 (mp) cc_final: 0.7485 (mt) REVERT: A 804 LYS cc_start: 0.7614 (pttp) cc_final: 0.7126 (pttp) REVERT: A 807 LYS cc_start: 0.7824 (mttt) cc_final: 0.7572 (mttt) REVERT: A 840 GLN cc_start: 0.7740 (mt0) cc_final: 0.7509 (mt0) REVERT: A 842 ARG cc_start: 0.7147 (mmt90) cc_final: 0.6809 (mmt90) REVERT: A 1014 GLU cc_start: 0.7102 (mm-30) cc_final: 0.6799 (mm-30) REVERT: A 1039 GLU cc_start: 0.7437 (pt0) cc_final: 0.7098 (pt0) REVERT: A 1045 GLN cc_start: 0.8147 (tt0) cc_final: 0.7895 (tt0) REVERT: A 1052 SER cc_start: 0.8144 (m) cc_final: 0.7635 (p) REVERT: A 1057 ARG cc_start: 0.7588 (ptm160) cc_final: 0.7353 (ptt180) REVERT: A 1071 PHE cc_start: 0.7899 (m-80) cc_final: 0.7455 (m-80) REVERT: A 1076 ILE cc_start: 0.8716 (OUTLIER) cc_final: 0.8344 (tt) REVERT: A 1145 ARG cc_start: 0.7971 (mtm-85) cc_final: 0.7458 (ptm160) REVERT: A 1176 PHE cc_start: 0.7326 (m-80) cc_final: 0.7081 (m-80) REVERT: A 1210 LYS cc_start: 0.6439 (mttt) cc_final: 0.5205 (mttm) REVERT: A 1219 LEU cc_start: 0.7781 (tp) cc_final: 0.7377 (tp) REVERT: A 1248 SER cc_start: 0.8705 (m) cc_final: 0.8414 (p) REVERT: A 1280 TRP cc_start: 0.7866 (m100) cc_final: 0.7564 (m100) REVERT: A 1313 LEU cc_start: 0.7778 (tp) cc_final: 0.7551 (mp) REVERT: A 1352 ARG cc_start: 0.7293 (mmt-90) cc_final: 0.6957 (mmt-90) REVERT: A 1355 PHE cc_start: 0.7810 (m-10) cc_final: 0.7338 (m-10) REVERT: A 1362 LYS cc_start: 0.7870 (mttp) cc_final: 0.7494 (mtmt) REVERT: A 1380 MET cc_start: 0.6138 (mtp) cc_final: 0.5529 (mtp) REVERT: A 1388 GLU cc_start: 0.6342 (tt0) cc_final: 0.5959 (tt0) REVERT: A 1391 ARG cc_start: 0.6992 (ttt180) cc_final: 0.6731 (ttt180) REVERT: A 1392 GLN cc_start: 0.7800 (mm-40) cc_final: 0.7543 (mm110) REVERT: B 16 ASN cc_start: 0.7069 (m-40) cc_final: 0.6806 (m110) REVERT: B 40 GLU cc_start: 0.7018 (mt-10) cc_final: 0.6565 (mp0) REVERT: B 42 TYR cc_start: 0.7642 (m-10) cc_final: 0.6824 (m-80) REVERT: B 68 ARG cc_start: 0.7789 (ttm110) cc_final: 0.7427 (ttp80) REVERT: B 90 GLU cc_start: 0.7293 (tt0) cc_final: 0.6876 (pt0) REVERT: B 108 VAL cc_start: 0.8308 (OUTLIER) cc_final: 0.8044 (p) REVERT: B 130 MET cc_start: 0.7503 (ptp) cc_final: 0.7248 (mtp) REVERT: B 131 ILE cc_start: 0.8057 (mt) cc_final: 0.7835 (mm) REVERT: B 158 ARG cc_start: 0.8110 (tpt170) cc_final: 0.7824 (ttt90) REVERT: B 166 ASP cc_start: 0.7794 (t0) cc_final: 0.7554 (t0) REVERT: B 194 GLU cc_start: 0.6998 (tt0) cc_final: 0.6319 (tm-30) REVERT: B 195 VAL cc_start: 0.8267 (t) cc_final: 0.7448 (m) REVERT: B 215 GLU cc_start: 0.7085 (mm-30) cc_final: 0.6811 (mm-30) REVERT: B 234 GLN cc_start: 0.7323 (tp40) cc_final: 0.6595 (tp40) REVERT: B 235 GLU cc_start: 0.7211 (mm-30) cc_final: 0.6904 (mm-30) REVERT: B 248 ILE cc_start: 0.7789 (pt) cc_final: 0.7571 (mm) REVERT: B 260 CYS cc_start: 0.7363 (p) cc_final: 0.7007 (p) REVERT: B 276 MET cc_start: 0.7722 (mtp) cc_final: 0.7435 (mtp) REVERT: B 283 LEU cc_start: 0.8243 (tp) cc_final: 0.7779 (tt) REVERT: B 284 LEU cc_start: 0.8034 (mp) cc_final: 0.7782 (mt) REVERT: B 291 MET cc_start: 0.5126 (mtt) cc_final: 0.4586 (tmm) REVERT: B 299 ASP cc_start: 0.7046 (t0) cc_final: 0.6793 (t0) REVERT: B 301 ARG cc_start: 0.7248 (mtt180) cc_final: 0.6696 (mtm-85) REVERT: B 312 GLU cc_start: 0.7285 (mp0) cc_final: 0.6546 (mp0) REVERT: B 314 LEU cc_start: 0.8333 (tp) cc_final: 0.7651 (tp) REVERT: B 319 ASN cc_start: 0.7935 (m-40) cc_final: 0.7592 (t0) REVERT: B 326 SER cc_start: 0.8235 (t) cc_final: 0.7422 (p) REVERT: B 328 LEU cc_start: 0.7623 (mt) cc_final: 0.7327 (mt) REVERT: B 354 THR cc_start: 0.8352 (m) cc_final: 0.8134 (t) REVERT: B 437 MET cc_start: 0.2916 (mmt) cc_final: 0.2633 (mmp) REVERT: B 723 LYS cc_start: 0.7546 (mttp) cc_final: 0.7174 (mttp) REVERT: B 726 TYR cc_start: 0.6718 (t80) cc_final: 0.6325 (t80) REVERT: B 727 GLN cc_start: 0.8339 (mm-40) cc_final: 0.7944 (mm110) REVERT: B 739 ARG cc_start: 0.7700 (ttp-110) cc_final: 0.7366 (ptm-80) REVERT: B 766 SER cc_start: 0.8852 (t) cc_final: 0.8527 (p) REVERT: B 784 GLU cc_start: 0.7601 (mm-30) cc_final: 0.7229 (mm-30) REVERT: B 790 ASN cc_start: 0.7572 (p0) cc_final: 0.6909 (p0) REVERT: B 792 LEU cc_start: 0.8472 (mt) cc_final: 0.7940 (mt) REVERT: B 794 ILE cc_start: 0.7595 (mt) cc_final: 0.7312 (mm) REVERT: B 795 ASP cc_start: 0.7680 (t0) cc_final: 0.7270 (t70) REVERT: B 800 GLU cc_start: 0.7688 (tt0) cc_final: 0.7370 (tt0) REVERT: B 808 LEU cc_start: 0.8263 (mt) cc_final: 0.7748 (mt) REVERT: B 811 GLU cc_start: 0.7142 (tt0) cc_final: 0.6645 (tt0) REVERT: B 817 VAL cc_start: 0.8763 (t) cc_final: 0.8317 (m) REVERT: B 821 LEU cc_start: 0.8262 (mt) cc_final: 0.7945 (mt) REVERT: B 824 ASP cc_start: 0.8236 (t0) cc_final: 0.7982 (t0) REVERT: B 830 ILE cc_start: 0.8606 (OUTLIER) cc_final: 0.8398 (mm) REVERT: B 831 VAL cc_start: 0.8480 (t) cc_final: 0.8093 (p) REVERT: B 864 LYS cc_start: 0.8205 (tttp) cc_final: 0.7413 (tttp) REVERT: B 872 SER cc_start: 0.8706 (t) cc_final: 0.8003 (p) REVERT: B 879 LYS cc_start: 0.7074 (mmtm) cc_final: 0.6591 (mmtm) REVERT: B 884 ILE cc_start: 0.7860 (OUTLIER) cc_final: 0.7273 (pt) REVERT: B 891 TYR cc_start: 0.7535 (m-10) cc_final: 0.6865 (m-10) REVERT: B 897 LYS cc_start: 0.8412 (mtmt) cc_final: 0.7951 (mtmt) REVERT: B 899 LEU cc_start: 0.7698 (mt) cc_final: 0.7466 (mp) REVERT: B 913 TYR cc_start: 0.8286 (m-80) cc_final: 0.7561 (m-80) REVERT: B 915 LYS cc_start: 0.8041 (mmtt) cc_final: 0.7617 (mmmt) REVERT: B 936 LYS cc_start: 0.7870 (mmtt) cc_final: 0.7660 (mmtm) REVERT: B 943 GLU cc_start: 0.7440 (tt0) cc_final: 0.7181 (tm-30) REVERT: B 944 GLU cc_start: 0.7054 (mt-10) cc_final: 0.6800 (mm-30) REVERT: B 989 ARG cc_start: 0.7402 (ptm160) cc_final: 0.7071 (mtm110) REVERT: B 1006 VAL cc_start: 0.8214 (OUTLIER) cc_final: 0.7983 (p) REVERT: B 1048 TYR cc_start: 0.8419 (t80) cc_final: 0.7974 (t80) REVERT: B 1063 LYS cc_start: 0.8540 (mmtt) cc_final: 0.8162 (mmtt) REVERT: B 1067 LYS cc_start: 0.8515 (mttt) cc_final: 0.8050 (mtpp) REVERT: B 1128 ASP cc_start: 0.7647 (m-30) cc_final: 0.7385 (m-30) REVERT: B 1134 GLU cc_start: 0.7355 (pp20) cc_final: 0.6637 (pp20) REVERT: B 1135 GLU cc_start: 0.7695 (mm-30) cc_final: 0.7096 (mm-30) REVERT: B 1138 ARG cc_start: 0.7871 (ttm-80) cc_final: 0.7656 (ttm110) REVERT: C 8 GLN cc_start: 0.7421 (mt0) cc_final: 0.7110 (mt0) REVERT: C 19 THR cc_start: 0.8918 (m) cc_final: 0.8627 (p) REVERT: C 32 ARG cc_start: 0.7130 (ttp-110) cc_final: 0.6819 (ttm110) REVERT: C 64 LEU cc_start: 0.7875 (mt) cc_final: 0.7300 (mt) REVERT: C 66 GLN cc_start: 0.7995 (mt0) cc_final: 0.7626 (mt0) REVERT: C 68 LEU cc_start: 0.8467 (mt) cc_final: 0.7945 (mt) REVERT: D 240 SER cc_start: 0.7902 (t) cc_final: 0.7660 (p) REVERT: D 265 ILE cc_start: 0.4974 (OUTLIER) cc_final: 0.4697 (pt) REVERT: E 1 MET cc_start: 0.6230 (mpt) cc_final: 0.5972 (mpt) REVERT: E 23 LYS cc_start: 0.7685 (OUTLIER) cc_final: 0.7143 (pttt) REVERT: E 31 MET cc_start: 0.5439 (mpp) cc_final: 0.5030 (mpp) REVERT: E 98 GLU cc_start: 0.7796 (mt-10) cc_final: 0.7450 (mt-10) REVERT: E 113 MET cc_start: 0.6464 (ttp) cc_final: 0.6220 (ttp) REVERT: E 144 ARG cc_start: 0.5690 (mmt90) cc_final: 0.5317 (mtt-85) REVERT: E 168 ASN cc_start: 0.8705 (m-40) cc_final: 0.8180 (m-40) REVERT: E 171 LEU cc_start: 0.7618 (tp) cc_final: 0.7368 (tp) REVERT: E 174 ILE cc_start: 0.7867 (OUTLIER) cc_final: 0.7540 (mp) REVERT: E 176 LEU cc_start: 0.8625 (mt) cc_final: 0.8385 (mt) REVERT: E 177 ARG cc_start: 0.7857 (mmt90) cc_final: 0.7461 (ttm-80) REVERT: E 325 ILE cc_start: 0.8552 (tt) cc_final: 0.8277 (mp) REVERT: E 328 ARG cc_start: 0.8112 (ttm170) cc_final: 0.7692 (ptm160) REVERT: E 331 LEU cc_start: 0.8065 (mt) cc_final: 0.7821 (mt) REVERT: E 347 PHE cc_start: 0.8250 (m-10) cc_final: 0.7800 (m-80) REVERT: E 369 LEU cc_start: 0.7889 (tp) cc_final: 0.6983 (tp) REVERT: E 376 LYS cc_start: 0.8182 (tttt) cc_final: 0.7757 (mttp) REVERT: E 386 LYS cc_start: 0.8491 (ttpt) cc_final: 0.8286 (ttpt) REVERT: E 415 MET cc_start: 0.7541 (OUTLIER) cc_final: 0.7233 (tpp) REVERT: E 427 MET cc_start: 0.7560 (mmm) cc_final: 0.6941 (mmm) REVERT: E 450 GLU cc_start: 0.6911 (tp30) cc_final: 0.6170 (tp30) REVERT: E 461 THR cc_start: 0.7230 (m) cc_final: 0.6849 (p) REVERT: E 484 ARG cc_start: 0.7392 (ttm110) cc_final: 0.6777 (ttm110) REVERT: E 489 LEU cc_start: 0.8730 (tt) cc_final: 0.8492 (tp) REVERT: E 493 LEU cc_start: 0.8032 (mt) cc_final: 0.7476 (mt) REVERT: E 494 GLU cc_start: 0.6666 (mp0) cc_final: 0.6270 (mp0) REVERT: E 525 ARG cc_start: 0.7276 (ttt180) cc_final: 0.6888 (ttt90) REVERT: E 535 LYS cc_start: 0.7990 (tptt) cc_final: 0.7669 (tppt) REVERT: E 562 SER cc_start: 0.7650 (m) cc_final: 0.7439 (p) REVERT: E 571 MET cc_start: 0.7170 (tpp) cc_final: 0.6252 (tpp) REVERT: E 589 GLU cc_start: 0.7060 (mm-30) cc_final: 0.6701 (mm-30) REVERT: E 594 LEU cc_start: 0.8047 (mt) cc_final: 0.7692 (mt) REVERT: E 599 LEU cc_start: 0.7622 (tp) cc_final: 0.7399 (tp) REVERT: E 621 ARG cc_start: 0.7491 (ttt-90) cc_final: 0.6639 (ttp80) REVERT: E 622 PHE cc_start: 0.7830 (m-80) cc_final: 0.7507 (m-10) REVERT: E 676 GLU cc_start: 0.8017 (tt0) cc_final: 0.7754 (tt0) REVERT: E 679 LYS cc_start: 0.8616 (mtmt) cc_final: 0.8232 (mtpp) REVERT: E 683 GLN cc_start: 0.8093 (mm-40) cc_final: 0.7519 (mm-40) REVERT: E 743 SER cc_start: 0.8297 (m) cc_final: 0.7753 (t) REVERT: E 759 CYS cc_start: 0.8426 (t) cc_final: 0.7849 (t) REVERT: E 760 LYS cc_start: 0.8544 (tttt) cc_final: 0.7841 (tptp) REVERT: E 767 ARG cc_start: 0.7713 (mtm-85) cc_final: 0.7327 (mtp180) REVERT: E 772 ARG cc_start: 0.7595 (mmm-85) cc_final: 0.7367 (mmm-85) REVERT: E 773 GLN cc_start: 0.7333 (tm-30) cc_final: 0.6776 (tp40) REVERT: E 777 LYS cc_start: 0.8314 (mmtt) cc_final: 0.7926 (mmmt) REVERT: E 787 GLN cc_start: 0.7833 (mm-40) cc_final: 0.7578 (mm-40) REVERT: E 808 TYR cc_start: 0.7769 (m-80) cc_final: 0.7285 (m-80) REVERT: E 811 GLU cc_start: 0.7767 (tt0) cc_final: 0.7353 (tp30) REVERT: E 813 ILE cc_start: 0.8634 (mt) cc_final: 0.8413 (tt) REVERT: E 842 ARG cc_start: 0.7203 (mmt90) cc_final: 0.6775 (tpp80) REVERT: E 873 GLU cc_start: 0.7086 (mt-10) cc_final: 0.6798 (mt-10) REVERT: E 1014 GLU cc_start: 0.7055 (mm-30) cc_final: 0.6734 (mm-30) REVERT: E 1052 SER cc_start: 0.8078 (m) cc_final: 0.7625 (p) REVERT: E 1056 ARG cc_start: 0.7915 (ttm-80) cc_final: 0.7678 (ttm-80) REVERT: E 1067 ASP cc_start: 0.7026 (m-30) cc_final: 0.6742 (m-30) REVERT: E 1071 PHE cc_start: 0.7899 (m-80) cc_final: 0.7377 (m-80) REVERT: E 1076 ILE cc_start: 0.8717 (OUTLIER) cc_final: 0.8243 (tp) REVERT: E 1183 GLU cc_start: 0.6767 (tt0) cc_final: 0.6499 (tt0) REVERT: E 1219 LEU cc_start: 0.7847 (tp) cc_final: 0.7606 (mm) REVERT: E 1352 ARG cc_start: 0.7228 (mmt-90) cc_final: 0.6998 (mmt-90) REVERT: E 1356 ASP cc_start: 0.7268 (OUTLIER) cc_final: 0.6938 (t0) REVERT: E 1362 LYS cc_start: 0.7926 (mttp) cc_final: 0.7607 (mtmt) REVERT: E 1365 TYR cc_start: 0.8304 (m-80) cc_final: 0.7877 (m-80) REVERT: E 1391 ARG cc_start: 0.6954 (ttt180) cc_final: 0.6582 (ttt180) REVERT: F 1 MET cc_start: 0.6126 (ptp) cc_final: 0.5261 (ptp) REVERT: F 16 ASN cc_start: 0.6860 (m110) cc_final: 0.6536 (p0) REVERT: F 42 TYR cc_start: 0.7640 (m-10) cc_final: 0.6847 (m-80) REVERT: F 60 LYS cc_start: 0.7031 (mttt) cc_final: 0.6670 (ttmm) REVERT: F 61 ILE cc_start: 0.8151 (mt) cc_final: 0.7907 (mt) REVERT: F 63 VAL cc_start: 0.8189 (t) cc_final: 0.7920 (p) REVERT: F 68 ARG cc_start: 0.7841 (ttm110) cc_final: 0.7546 (ttp80) REVERT: F 90 GLU cc_start: 0.7481 (tt0) cc_final: 0.6997 (tt0) REVERT: F 92 LYS cc_start: 0.7938 (tptp) cc_final: 0.7694 (tptp) REVERT: F 101 ILE cc_start: 0.8116 (mt) cc_final: 0.7835 (pt) REVERT: F 163 HIS cc_start: 0.7382 (t70) cc_final: 0.7072 (t-90) REVERT: F 194 GLU cc_start: 0.6988 (tt0) cc_final: 0.6367 (tm-30) REVERT: F 196 SER cc_start: 0.8070 (t) cc_final: 0.7478 (p) REVERT: F 234 GLN cc_start: 0.7272 (tp40) cc_final: 0.6389 (tp40) REVERT: F 257 THR cc_start: 0.7909 (OUTLIER) cc_final: 0.7698 (t) REVERT: F 260 CYS cc_start: 0.7362 (p) cc_final: 0.6984 (p) REVERT: F 262 ASN cc_start: 0.7657 (p0) cc_final: 0.7318 (t0) REVERT: F 276 MET cc_start: 0.7426 (mtp) cc_final: 0.7144 (mtp) REVERT: F 280 LEU cc_start: 0.7798 (mt) cc_final: 0.7417 (tp) REVERT: F 282 MET cc_start: 0.7637 (ttt) cc_final: 0.7336 (ttt) REVERT: F 283 LEU cc_start: 0.8383 (tp) cc_final: 0.8025 (tt) REVERT: F 284 LEU cc_start: 0.8124 (mp) cc_final: 0.7822 (mt) REVERT: F 301 ARG cc_start: 0.7258 (mtt180) cc_final: 0.6687 (mtm-85) REVERT: F 303 GLU cc_start: 0.7047 (mp0) cc_final: 0.6726 (mp0) REVERT: F 312 GLU cc_start: 0.7024 (mp0) cc_final: 0.6487 (mp0) REVERT: F 314 LEU cc_start: 0.8023 (tp) cc_final: 0.7783 (tp) REVERT: F 328 LEU cc_start: 0.7705 (mt) cc_final: 0.7339 (mt) REVERT: F 354 THR cc_start: 0.8216 (m) cc_final: 0.7958 (t) REVERT: F 437 MET cc_start: 0.3462 (mtp) cc_final: 0.3063 (ppp) REVERT: F 581 MET cc_start: 0.2666 (tpp) cc_final: 0.1937 (tpp) REVERT: F 723 LYS cc_start: 0.7530 (mttp) cc_final: 0.7123 (mttp) REVERT: F 735 VAL cc_start: 0.8036 (t) cc_final: 0.7773 (m) REVERT: F 738 SER cc_start: 0.8286 (t) cc_final: 0.8032 (p) REVERT: F 761 LEU cc_start: 0.8435 (mt) cc_final: 0.8052 (mm) REVERT: F 784 GLU cc_start: 0.7780 (mm-30) cc_final: 0.7577 (mp0) REVERT: F 790 ASN cc_start: 0.7534 (p0) cc_final: 0.7158 (p0) REVERT: F 792 LEU cc_start: 0.8488 (mt) cc_final: 0.8031 (mt) REVERT: F 795 ASP cc_start: 0.7618 (t0) cc_final: 0.6993 (t70) REVERT: F 796 GLN cc_start: 0.6963 (tp40) cc_final: 0.6708 (tp40) REVERT: F 800 GLU cc_start: 0.7723 (tt0) cc_final: 0.7337 (tt0) REVERT: F 808 LEU cc_start: 0.8020 (mt) cc_final: 0.7731 (mt) REVERT: F 812 TYR cc_start: 0.6867 (m-10) cc_final: 0.6610 (m-10) REVERT: F 817 VAL cc_start: 0.8771 (t) cc_final: 0.8302 (m) REVERT: F 824 ASP cc_start: 0.8143 (t0) cc_final: 0.7852 (t0) REVERT: F 831 VAL cc_start: 0.8552 (t) cc_final: 0.8260 (p) REVERT: F 835 MET cc_start: 0.7724 (mmt) cc_final: 0.7496 (mmt) REVERT: F 855 ASP cc_start: 0.7697 (m-30) cc_final: 0.7405 (t0) REVERT: F 857 LYS cc_start: 0.8584 (tttt) cc_final: 0.8332 (tttt) REVERT: F 864 LYS cc_start: 0.8326 (tttp) cc_final: 0.8106 (tttp) REVERT: F 872 SER cc_start: 0.8735 (t) cc_final: 0.8147 (m) REVERT: F 873 MET cc_start: 0.7516 (OUTLIER) cc_final: 0.7300 (mtp) REVERT: F 879 LYS cc_start: 0.6947 (mmtm) cc_final: 0.6572 (mmtm) REVERT: F 884 ILE cc_start: 0.7865 (OUTLIER) cc_final: 0.7431 (pt) REVERT: F 897 LYS cc_start: 0.8445 (mtmt) cc_final: 0.7993 (mtmt) REVERT: F 902 GLU cc_start: 0.7400 (tp30) cc_final: 0.7145 (tp30) REVERT: F 913 TYR cc_start: 0.8291 (m-80) cc_final: 0.7561 (m-80) REVERT: F 917 LYS cc_start: 0.7799 (tptm) cc_final: 0.7439 (tptm) REVERT: F 936 LYS cc_start: 0.7341 (mmmt) cc_final: 0.7105 (mmtp) REVERT: F 943 GLU cc_start: 0.6994 (tm-30) cc_final: 0.6428 (tm-30) REVERT: F 959 ILE cc_start: 0.8066 (mt) cc_final: 0.7677 (mp) REVERT: F 995 VAL cc_start: 0.8183 (OUTLIER) cc_final: 0.7853 (p) REVERT: F 1006 VAL cc_start: 0.8375 (OUTLIER) cc_final: 0.8071 (p) REVERT: F 1033 VAL cc_start: 0.7995 (m) cc_final: 0.7777 (p) REVERT: F 1048 TYR cc_start: 0.8344 (t80) cc_final: 0.7964 (t80) REVERT: F 1057 ARG cc_start: 0.7587 (mmm160) cc_final: 0.7369 (tpp80) REVERT: F 1063 LYS cc_start: 0.8412 (mmtt) cc_final: 0.8044 (mmtt) REVERT: F 1079 GLU cc_start: 0.7815 (pm20) cc_final: 0.7574 (pm20) REVERT: F 1106 GLN cc_start: 0.8166 (pt0) cc_final: 0.7593 (pp30) REVERT: F 1134 GLU cc_start: 0.7277 (pp20) cc_final: 0.6683 (pp20) REVERT: F 1135 GLU cc_start: 0.7757 (mm-30) cc_final: 0.7376 (mm-30) REVERT: F 1138 ARG cc_start: 0.7838 (mtp180) cc_final: 0.7454 (ttm-80) REVERT: G 19 THR cc_start: 0.8905 (m) cc_final: 0.8595 (p) REVERT: G 20 LEU cc_start: 0.8523 (mt) cc_final: 0.8187 (mt) REVERT: G 21 GLU cc_start: 0.7960 (mt-10) cc_final: 0.7666 (mp0) REVERT: G 36 ARG cc_start: 0.7638 (mtm180) cc_final: 0.7289 (mtm180) REVERT: G 64 LEU cc_start: 0.7887 (mt) cc_final: 0.7554 (mt) REVERT: H 240 SER cc_start: 0.8055 (t) cc_final: 0.7631 (t) REVERT: H 244 GLN cc_start: 0.7137 (mm-40) cc_final: 0.6841 (mm-40) REVERT: H 265 ILE cc_start: 0.5118 (OUTLIER) cc_final: 0.4807 (pt) outliers start: 92 outliers final: 51 residues processed: 1201 average time/residue: 0.2612 time to fit residues: 503.8585 Evaluate side-chains 1189 residues out of total 4472 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 70 poor density : 1119 time to evaluate : 1.331 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 LYS Chi-restraints excluded: chain A residue 32 VAL Chi-restraints excluded: chain A residue 70 MET Chi-restraints excluded: chain A residue 101 LEU Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 415 MET Chi-restraints excluded: chain A residue 465 SER Chi-restraints excluded: chain A residue 546 THR Chi-restraints excluded: chain A residue 585 TRP Chi-restraints excluded: chain A residue 612 THR Chi-restraints excluded: chain A residue 617 ASN Chi-restraints excluded: chain A residue 618 ASP Chi-restraints excluded: chain A residue 1026 CYS Chi-restraints excluded: chain A residue 1076 ILE Chi-restraints excluded: chain A residue 1085 VAL Chi-restraints excluded: chain A residue 1135 ASN Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain A residue 1212 LEU Chi-restraints excluded: chain A residue 1246 VAL Chi-restraints excluded: chain A residue 1294 LEU Chi-restraints excluded: chain B residue 64 MET Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 108 VAL Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 256 SER Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain B residue 737 SER Chi-restraints excluded: chain B residue 814 LEU Chi-restraints excluded: chain B residue 830 ILE Chi-restraints excluded: chain B residue 884 ILE Chi-restraints excluded: chain B residue 894 THR Chi-restraints excluded: chain B residue 1006 VAL Chi-restraints excluded: chain B residue 1049 ASN Chi-restraints excluded: chain C residue 58 GLU Chi-restraints excluded: chain D residue 242 LEU Chi-restraints excluded: chain D residue 265 ILE Chi-restraints excluded: chain E residue 23 LYS Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 55 ASP Chi-restraints excluded: chain E residue 174 ILE Chi-restraints excluded: chain E residue 362 LEU Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 415 MET Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 585 TRP Chi-restraints excluded: chain E residue 612 THR Chi-restraints excluded: chain E residue 1026 CYS Chi-restraints excluded: chain E residue 1076 ILE Chi-restraints excluded: chain E residue 1085 VAL Chi-restraints excluded: chain E residue 1212 LEU Chi-restraints excluded: chain E residue 1356 ASP Chi-restraints excluded: chain F residue 27 GLU Chi-restraints excluded: chain F residue 167 VAL Chi-restraints excluded: chain F residue 235 GLU Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 336 LEU Chi-restraints excluded: chain F residue 363 CYS Chi-restraints excluded: chain F residue 728 GLU Chi-restraints excluded: chain F residue 873 MET Chi-restraints excluded: chain F residue 884 ILE Chi-restraints excluded: chain F residue 995 VAL Chi-restraints excluded: chain F residue 1006 VAL Chi-restraints excluded: chain F residue 1129 LEU Chi-restraints excluded: chain G residue 66 GLN Chi-restraints excluded: chain H residue 157 HIS Chi-restraints excluded: chain H residue 242 LEU Chi-restraints excluded: chain H residue 265 ILE Chi-restraints excluded: chain H residue 283 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 506 random chunks: chunk 56 optimal weight: 3.9990 chunk 477 optimal weight: 5.9990 chunk 223 optimal weight: 0.9980 chunk 252 optimal weight: 5.9990 chunk 180 optimal weight: 9.9990 chunk 442 optimal weight: 6.9990 chunk 118 optimal weight: 0.0980 chunk 483 optimal weight: 2.9990 chunk 296 optimal weight: 6.9990 chunk 344 optimal weight: 3.9990 chunk 199 optimal weight: 2.9990 overall best weight: 2.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 168 ASN A 519 HIS A 602 GLN A 785 GLN A1132 ASN A1134 HIS A1135 ASN ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 241 ASN B 337 ASN ** B 759 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 806 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1034 ASN B1077 HIS C 33 HIS E 602 GLN E1074 HIS ** E1134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1289 HIS E1296 GLN ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 163 HIS F 337 ASN F1034 ASN ** H 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4190 r_free = 0.4190 target = 0.171549 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3691 r_free = 0.3691 target = 0.134099 restraints weight = 70521.510| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3754 r_free = 0.3754 target = 0.138748 restraints weight = 33946.727| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3794 r_free = 0.3794 target = 0.141781 restraints weight = 20128.811| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3818 r_free = 0.3818 target = 0.143614 restraints weight = 13830.189| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.3835 r_free = 0.3835 target = 0.144911 restraints weight = 10794.676| |-----------------------------------------------------------------------------| r_work (final): 0.3819 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6821 moved from start: 0.3405 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.069 41108 Z= 0.254 Angle : 0.690 10.687 55692 Z= 0.364 Chirality : 0.048 0.262 6294 Planarity : 0.005 0.076 7182 Dihedral : 5.734 33.118 5462 Min Nonbonded Distance : 2.407 Molprobity Statistics. All-atom Clashscore : 11.33 Ramachandran Plot: Outliers : 0.02 % Allowed : 8.41 % Favored : 91.57 % Rotamer: Outliers : 2.46 % Allowed : 13.64 % Favored : 83.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.81 (0.11), residues: 5044 helix: -1.17 (0.13), residues: 1364 sheet: -1.61 (0.16), residues: 1126 loop : -2.38 (0.12), residues: 2554 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG B 263 TYR 0.036 0.002 TYR F 726 PHE 0.033 0.002 PHE F 226 TRP 0.031 0.002 TRP D 137 HIS 0.007 0.001 HIS E1140 Details of bonding type rmsd covalent geometry : bond 0.00519 (41104) covalent geometry : angle 0.68919 (55684) SS BOND : bond 0.00290 ( 4) SS BOND : angle 2.56950 ( 8) hydrogen bonds : bond 0.04195 ( 1182) hydrogen bonds : angle 5.74644 ( 3270) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1264 residues out of total 4472 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 110 poor density : 1154 time to evaluate : 1.654 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.5829 (mpt) cc_final: 0.5606 (mpt) REVERT: A 23 LYS cc_start: 0.7736 (pttt) cc_final: 0.7371 (pttt) REVERT: A 31 MET cc_start: 0.5919 (mtm) cc_final: 0.5631 (mtm) REVERT: A 155 MET cc_start: 0.5948 (mmp) cc_final: 0.5545 (mmp) REVERT: A 176 LEU cc_start: 0.8587 (mt) cc_final: 0.8304 (mt) REVERT: A 331 LEU cc_start: 0.8091 (mt) cc_final: 0.7818 (mt) REVERT: A 354 GLU cc_start: 0.8269 (mt-10) cc_final: 0.7953 (pt0) REVERT: A 376 LYS cc_start: 0.8261 (tttt) cc_final: 0.7812 (mttp) REVERT: A 386 LYS cc_start: 0.8492 (tttt) cc_final: 0.8240 (ttpt) REVERT: A 427 MET cc_start: 0.7753 (mmm) cc_final: 0.7328 (mmm) REVERT: A 447 TRP cc_start: 0.7732 (t60) cc_final: 0.7451 (t-100) REVERT: A 450 GLU cc_start: 0.6846 (tp30) cc_final: 0.6238 (tp30) REVERT: A 461 THR cc_start: 0.7370 (m) cc_final: 0.7105 (p) REVERT: A 462 MET cc_start: 0.7167 (mmm) cc_final: 0.6795 (mmm) REVERT: A 466 ILE cc_start: 0.8838 (OUTLIER) cc_final: 0.8597 (mp) REVERT: A 474 LEU cc_start: 0.8419 (mt) cc_final: 0.8107 (mm) REVERT: A 484 ARG cc_start: 0.7539 (ttm110) cc_final: 0.6909 (ttm110) REVERT: A 485 ARG cc_start: 0.7900 (mmt90) cc_final: 0.7658 (mtp85) REVERT: A 489 LEU cc_start: 0.8731 (tt) cc_final: 0.8376 (tp) REVERT: A 493 LEU cc_start: 0.8274 (mt) cc_final: 0.7621 (mt) REVERT: A 494 GLU cc_start: 0.6944 (mp0) cc_final: 0.6494 (mp0) REVERT: A 534 ILE cc_start: 0.8386 (mt) cc_final: 0.7951 (mm) REVERT: A 535 LYS cc_start: 0.8004 (tppt) cc_final: 0.7760 (tppt) REVERT: A 540 LYS cc_start: 0.8096 (mttt) cc_final: 0.7581 (mtmm) REVERT: A 542 SER cc_start: 0.8293 (m) cc_final: 0.8035 (p) REVERT: A 571 MET cc_start: 0.7217 (tpp) cc_final: 0.6306 (tpp) REVERT: A 574 PHE cc_start: 0.7545 (t80) cc_final: 0.7036 (t80) REVERT: A 589 GLU cc_start: 0.7224 (mm-30) cc_final: 0.6811 (mm-30) REVERT: A 594 LEU cc_start: 0.8328 (mt) cc_final: 0.7998 (mt) REVERT: A 598 GLN cc_start: 0.7381 (pp30) cc_final: 0.6991 (pp30) REVERT: A 599 LEU cc_start: 0.7742 (tp) cc_final: 0.7458 (tp) REVERT: A 618 ASP cc_start: 0.7567 (m-30) cc_final: 0.7033 (t70) REVERT: A 622 PHE cc_start: 0.7886 (m-80) cc_final: 0.7220 (m-80) REVERT: A 635 LYS cc_start: 0.8440 (mtmt) cc_final: 0.8137 (ttmm) REVERT: A 647 LEU cc_start: 0.7832 (tt) cc_final: 0.7611 (tp) REVERT: A 683 GLN cc_start: 0.8185 (mm-40) cc_final: 0.7754 (mm-40) REVERT: A 724 LYS cc_start: 0.8464 (tttt) cc_final: 0.8127 (ttpt) REVERT: A 743 SER cc_start: 0.8329 (m) cc_final: 0.7818 (t) REVERT: A 755 ARG cc_start: 0.8070 (mtm-85) cc_final: 0.7408 (mtm-85) REVERT: A 759 CYS cc_start: 0.8277 (t) cc_final: 0.7692 (t) REVERT: A 760 LYS cc_start: 0.8627 (tttt) cc_final: 0.8019 (tttm) REVERT: A 767 ARG cc_start: 0.7748 (mtm-85) cc_final: 0.7356 (mtp180) REVERT: A 773 GLN cc_start: 0.7715 (tm-30) cc_final: 0.7285 (tp40) REVERT: A 775 ILE cc_start: 0.8657 (tt) cc_final: 0.8405 (mt) REVERT: A 777 LYS cc_start: 0.8419 (mmtt) cc_final: 0.8080 (mmmt) REVERT: A 787 GLN cc_start: 0.7759 (mm-40) cc_final: 0.7550 (mm-40) REVERT: A 789 LEU cc_start: 0.7488 (mp) cc_final: 0.7269 (mt) REVERT: A 804 LYS cc_start: 0.7759 (pttp) cc_final: 0.7214 (pttp) REVERT: A 807 LYS cc_start: 0.7862 (mttt) cc_final: 0.7599 (mttt) REVERT: A 842 ARG cc_start: 0.7256 (mmt90) cc_final: 0.6859 (mmt90) REVERT: A 1014 GLU cc_start: 0.7130 (mm-30) cc_final: 0.6822 (mm-30) REVERT: A 1029 PHE cc_start: 0.7444 (m-80) cc_final: 0.7029 (m-80) REVERT: A 1045 GLN cc_start: 0.8168 (tt0) cc_final: 0.7964 (tt0) REVERT: A 1052 SER cc_start: 0.8153 (m) cc_final: 0.7693 (p) REVERT: A 1057 ARG cc_start: 0.7712 (ptm160) cc_final: 0.7489 (ptt180) REVERT: A 1071 PHE cc_start: 0.8071 (m-80) cc_final: 0.7701 (m-80) REVERT: A 1076 ILE cc_start: 0.8723 (OUTLIER) cc_final: 0.8362 (tt) REVERT: A 1107 PHE cc_start: 0.7702 (m-80) cc_final: 0.7469 (m-80) REVERT: A 1145 ARG cc_start: 0.8008 (mtm-85) cc_final: 0.7482 (ptm160) REVERT: A 1176 PHE cc_start: 0.7442 (m-80) cc_final: 0.7228 (m-80) REVERT: A 1191 ARG cc_start: 0.7963 (mtt-85) cc_final: 0.7601 (mtt90) REVERT: A 1210 LYS cc_start: 0.6463 (mttt) cc_final: 0.5404 (mttm) REVERT: A 1219 LEU cc_start: 0.7880 (tp) cc_final: 0.7484 (tp) REVERT: A 1248 SER cc_start: 0.8741 (m) cc_final: 0.8437 (p) REVERT: A 1260 MET cc_start: 0.7011 (mmm) cc_final: 0.6727 (mmm) REVERT: A 1313 LEU cc_start: 0.7840 (tp) cc_final: 0.7592 (mp) REVERT: A 1352 ARG cc_start: 0.7343 (mmt-90) cc_final: 0.7068 (mmt-90) REVERT: A 1355 PHE cc_start: 0.7850 (m-10) cc_final: 0.7439 (m-10) REVERT: A 1362 LYS cc_start: 0.7915 (mttp) cc_final: 0.7575 (mtmt) REVERT: A 1380 MET cc_start: 0.6186 (mtp) cc_final: 0.5560 (mtp) REVERT: A 1388 GLU cc_start: 0.6489 (tt0) cc_final: 0.6223 (tt0) REVERT: A 1392 GLN cc_start: 0.7741 (mm-40) cc_final: 0.7527 (mm-40) REVERT: B 42 TYR cc_start: 0.7686 (m-10) cc_final: 0.7004 (m-80) REVERT: B 68 ARG cc_start: 0.7762 (ttm110) cc_final: 0.7409 (ttp80) REVERT: B 90 GLU cc_start: 0.7296 (tt0) cc_final: 0.6816 (pt0) REVERT: B 131 ILE cc_start: 0.8086 (mt) cc_final: 0.7859 (mm) REVERT: B 166 ASP cc_start: 0.7912 (t0) cc_final: 0.7686 (t0) REVERT: B 194 GLU cc_start: 0.7055 (tt0) cc_final: 0.6563 (tm-30) REVERT: B 195 VAL cc_start: 0.8271 (t) cc_final: 0.7637 (m) REVERT: B 235 GLU cc_start: 0.7213 (mm-30) cc_final: 0.6809 (mm-30) REVERT: B 248 ILE cc_start: 0.7802 (pt) cc_final: 0.7574 (mm) REVERT: B 257 THR cc_start: 0.8026 (p) cc_final: 0.7735 (t) REVERT: B 262 ASN cc_start: 0.7879 (p0) cc_final: 0.7603 (t0) REVERT: B 276 MET cc_start: 0.7753 (mtp) cc_final: 0.7461 (mtp) REVERT: B 291 MET cc_start: 0.5172 (mtt) cc_final: 0.4645 (tmm) REVERT: B 301 ARG cc_start: 0.7213 (mtt180) cc_final: 0.6702 (mtm-85) REVERT: B 312 GLU cc_start: 0.7239 (mp0) cc_final: 0.6169 (mp0) REVERT: B 319 ASN cc_start: 0.7960 (m-40) cc_final: 0.7613 (t0) REVERT: B 326 SER cc_start: 0.8238 (t) cc_final: 0.7487 (p) REVERT: B 328 LEU cc_start: 0.7726 (mt) cc_final: 0.7347 (mt) REVERT: B 335 LYS cc_start: 0.8035 (ttpp) cc_final: 0.7795 (ttpp) REVERT: B 437 MET cc_start: 0.2853 (mmt) cc_final: 0.2529 (mmp) REVERT: B 723 LYS cc_start: 0.7635 (mttp) cc_final: 0.7191 (mttp) REVERT: B 727 GLN cc_start: 0.8532 (mm-40) cc_final: 0.8279 (mm110) REVERT: B 739 ARG cc_start: 0.7743 (ttp-110) cc_final: 0.7289 (ptm-80) REVERT: B 766 SER cc_start: 0.8876 (t) cc_final: 0.8539 (p) REVERT: B 784 GLU cc_start: 0.7710 (mm-30) cc_final: 0.7275 (mm-30) REVERT: B 790 ASN cc_start: 0.7625 (p0) cc_final: 0.7130 (p0) REVERT: B 792 LEU cc_start: 0.8519 (mt) cc_final: 0.7954 (mt) REVERT: B 794 ILE cc_start: 0.7798 (mt) cc_final: 0.7564 (mm) REVERT: B 800 GLU cc_start: 0.7736 (tt0) cc_final: 0.7436 (tt0) REVERT: B 808 LEU cc_start: 0.8317 (mt) cc_final: 0.7776 (mt) REVERT: B 811 GLU cc_start: 0.7105 (tt0) cc_final: 0.6556 (tt0) REVERT: B 817 VAL cc_start: 0.8782 (t) cc_final: 0.8342 (m) REVERT: B 823 LYS cc_start: 0.8375 (mttt) cc_final: 0.8143 (mmtt) REVERT: B 824 ASP cc_start: 0.8282 (t0) cc_final: 0.7996 (t0) REVERT: B 828 TYR cc_start: 0.7859 (m-80) cc_final: 0.7439 (m-80) REVERT: B 830 ILE cc_start: 0.8560 (OUTLIER) cc_final: 0.8282 (mm) REVERT: B 831 VAL cc_start: 0.8510 (t) cc_final: 0.8181 (p) REVERT: B 835 MET cc_start: 0.7526 (mmt) cc_final: 0.7202 (mmt) REVERT: B 864 LYS cc_start: 0.8391 (tttp) cc_final: 0.7504 (tttp) REVERT: B 872 SER cc_start: 0.8870 (t) cc_final: 0.8351 (m) REVERT: B 879 LYS cc_start: 0.7206 (mmtm) cc_final: 0.6713 (mmtm) REVERT: B 884 ILE cc_start: 0.8120 (OUTLIER) cc_final: 0.7684 (pt) REVERT: B 891 TYR cc_start: 0.7837 (m-10) cc_final: 0.7075 (m-10) REVERT: B 897 LYS cc_start: 0.8477 (mtmt) cc_final: 0.8003 (mtmt) REVERT: B 899 LEU cc_start: 0.7770 (mt) cc_final: 0.7508 (mt) REVERT: B 915 LYS cc_start: 0.8053 (mmtt) cc_final: 0.7458 (mmmt) REVERT: B 936 LYS cc_start: 0.7929 (mmtt) cc_final: 0.7682 (mmmt) REVERT: B 989 ARG cc_start: 0.7483 (ptm160) cc_final: 0.7057 (mtm-85) REVERT: B 1006 VAL cc_start: 0.8209 (OUTLIER) cc_final: 0.7925 (p) REVERT: B 1048 TYR cc_start: 0.8381 (t80) cc_final: 0.8149 (t80) REVERT: B 1063 LYS cc_start: 0.8596 (mmtt) cc_final: 0.8245 (mmtt) REVERT: B 1067 LYS cc_start: 0.8558 (mttt) cc_final: 0.8203 (mtpp) REVERT: B 1122 ARG cc_start: 0.5742 (tpt170) cc_final: 0.5500 (tpm170) REVERT: B 1127 ASP cc_start: 0.7715 (OUTLIER) cc_final: 0.7366 (t0) REVERT: B 1128 ASP cc_start: 0.7743 (m-30) cc_final: 0.7474 (m-30) REVERT: B 1134 GLU cc_start: 0.7440 (pp20) cc_final: 0.6679 (pp20) REVERT: B 1135 GLU cc_start: 0.7704 (mm-30) cc_final: 0.7141 (mm-30) REVERT: B 1138 ARG cc_start: 0.7931 (ttm-80) cc_final: 0.7716 (ttm110) REVERT: C 8 GLN cc_start: 0.7542 (mt0) cc_final: 0.7259 (mt0) REVERT: C 19 THR cc_start: 0.8982 (m) cc_final: 0.8682 (p) REVERT: C 20 LEU cc_start: 0.8647 (mt) cc_final: 0.8277 (mt) REVERT: C 64 LEU cc_start: 0.7977 (mt) cc_final: 0.7760 (mt) REVERT: C 66 GLN cc_start: 0.8047 (mt0) cc_final: 0.7681 (mt0) REVERT: D 265 ILE cc_start: 0.5096 (OUTLIER) cc_final: 0.4792 (pt) REVERT: E 1 MET cc_start: 0.6240 (mpt) cc_final: 0.6000 (mpt) REVERT: E 23 LYS cc_start: 0.7513 (OUTLIER) cc_final: 0.7012 (pttp) REVERT: E 31 MET cc_start: 0.5599 (mpp) cc_final: 0.5190 (mpp) REVERT: E 55 ASP cc_start: 0.7500 (OUTLIER) cc_final: 0.7151 (p0) REVERT: E 77 ILE cc_start: 0.8113 (mt) cc_final: 0.7667 (mp) REVERT: E 94 MET cc_start: 0.5444 (tpp) cc_final: 0.5167 (tpt) REVERT: E 113 MET cc_start: 0.6426 (ttp) cc_final: 0.6190 (ttp) REVERT: E 168 ASN cc_start: 0.8708 (m-40) cc_final: 0.8255 (m-40) REVERT: E 174 ILE cc_start: 0.7867 (OUTLIER) cc_final: 0.7555 (mp) REVERT: E 176 LEU cc_start: 0.8655 (mt) cc_final: 0.8414 (mt) REVERT: E 177 ARG cc_start: 0.7937 (mmt90) cc_final: 0.7561 (ttm-80) REVERT: E 328 ARG cc_start: 0.8116 (ttm170) cc_final: 0.7179 (ttm-80) REVERT: E 331 LEU cc_start: 0.8214 (mt) cc_final: 0.7969 (mt) REVERT: E 369 LEU cc_start: 0.8102 (tp) cc_final: 0.7336 (tp) REVERT: E 376 LYS cc_start: 0.8348 (tttt) cc_final: 0.7941 (mttp) REVERT: E 390 GLU cc_start: 0.7934 (OUTLIER) cc_final: 0.7524 (mm-30) REVERT: E 415 MET cc_start: 0.7646 (OUTLIER) cc_final: 0.7324 (tpp) REVERT: E 427 MET cc_start: 0.7864 (mmm) cc_final: 0.7419 (mmm) REVERT: E 450 GLU cc_start: 0.7080 (tp30) cc_final: 0.6421 (tp30) REVERT: E 461 THR cc_start: 0.7283 (m) cc_final: 0.7069 (p) REVERT: E 484 ARG cc_start: 0.7540 (ttm110) cc_final: 0.6947 (ttm110) REVERT: E 489 LEU cc_start: 0.8781 (tt) cc_final: 0.8381 (tp) REVERT: E 493 LEU cc_start: 0.8212 (mt) cc_final: 0.7619 (mt) REVERT: E 494 GLU cc_start: 0.6768 (mp0) cc_final: 0.6415 (mp0) REVERT: E 535 LYS cc_start: 0.7982 (tptt) cc_final: 0.7659 (tppt) REVERT: E 542 SER cc_start: 0.8552 (m) cc_final: 0.8283 (p) REVERT: E 571 MET cc_start: 0.7229 (tpp) cc_final: 0.6342 (tpp) REVERT: E 589 GLU cc_start: 0.7111 (mm-30) cc_final: 0.6723 (mm-30) REVERT: E 594 LEU cc_start: 0.8108 (mt) cc_final: 0.7772 (mt) REVERT: E 599 LEU cc_start: 0.7604 (tp) cc_final: 0.7394 (tp) REVERT: E 621 ARG cc_start: 0.7515 (ttt-90) cc_final: 0.7272 (ttp80) REVERT: E 622 PHE cc_start: 0.7887 (m-80) cc_final: 0.7546 (m-10) REVERT: E 676 GLU cc_start: 0.8058 (tt0) cc_final: 0.7719 (tt0) REVERT: E 679 LYS cc_start: 0.8672 (mtmt) cc_final: 0.8282 (mtpp) REVERT: E 683 GLN cc_start: 0.8188 (mm-40) cc_final: 0.7805 (mm-40) REVERT: E 733 ASN cc_start: 0.7790 (t0) cc_final: 0.7505 (t0) REVERT: E 743 SER cc_start: 0.8412 (m) cc_final: 0.7785 (t) REVERT: E 755 ARG cc_start: 0.8081 (mtm-85) cc_final: 0.7269 (mtm-85) REVERT: E 759 CYS cc_start: 0.8394 (t) cc_final: 0.7791 (t) REVERT: E 760 LYS cc_start: 0.8547 (tttt) cc_final: 0.7721 (tttm) REVERT: E 767 ARG cc_start: 0.7844 (mtm-85) cc_final: 0.7574 (mtp180) REVERT: E 773 GLN cc_start: 0.7674 (tm-30) cc_final: 0.7139 (tp40) REVERT: E 777 LYS cc_start: 0.8426 (mmtt) cc_final: 0.8121 (mmmt) REVERT: E 787 GLN cc_start: 0.7885 (mm-40) cc_final: 0.7575 (mm-40) REVERT: E 808 TYR cc_start: 0.7974 (m-80) cc_final: 0.7158 (m-80) REVERT: E 811 GLU cc_start: 0.7765 (tt0) cc_final: 0.7426 (tp30) REVERT: E 813 ILE cc_start: 0.8673 (mt) cc_final: 0.8456 (tt) REVERT: E 843 ILE cc_start: 0.8459 (mp) cc_final: 0.8244 (mm) REVERT: E 1014 GLU cc_start: 0.7145 (mm-30) cc_final: 0.6845 (mm-30) REVERT: E 1052 SER cc_start: 0.8128 (m) cc_final: 0.7663 (p) REVERT: E 1056 ARG cc_start: 0.8175 (ttm-80) cc_final: 0.7635 (tpp80) REVERT: E 1076 ILE cc_start: 0.8742 (OUTLIER) cc_final: 0.8401 (tt) REVERT: E 1086 PHE cc_start: 0.6955 (m-10) cc_final: 0.6753 (m-10) REVERT: E 1183 GLU cc_start: 0.6765 (tt0) cc_final: 0.6462 (tt0) REVERT: E 1210 LYS cc_start: 0.7088 (mttt) cc_final: 0.6641 (mttp) REVERT: E 1219 LEU cc_start: 0.7932 (tp) cc_final: 0.7555 (tp) REVERT: E 1271 LEU cc_start: 0.8118 (mt) cc_final: 0.7855 (mt) REVERT: E 1336 THR cc_start: 0.8476 (m) cc_final: 0.8126 (p) REVERT: E 1352 ARG cc_start: 0.7334 (mmt-90) cc_final: 0.7107 (mmt-90) REVERT: E 1362 LYS cc_start: 0.7984 (mttp) cc_final: 0.7692 (mtmt) REVERT: E 1391 ARG cc_start: 0.7057 (ttt180) cc_final: 0.6705 (ttt180) REVERT: F 1 MET cc_start: 0.6145 (ptp) cc_final: 0.5288 (ptp) REVERT: F 60 LYS cc_start: 0.7205 (mttt) cc_final: 0.6923 (ttmm) REVERT: F 64 MET cc_start: 0.7526 (ttp) cc_final: 0.7274 (ttm) REVERT: F 68 ARG cc_start: 0.7904 (ttm110) cc_final: 0.7642 (ttp80) REVERT: F 90 GLU cc_start: 0.7436 (tt0) cc_final: 0.6966 (tt0) REVERT: F 101 ILE cc_start: 0.8148 (mt) cc_final: 0.7903 (pt) REVERT: F 163 HIS cc_start: 0.7524 (t-90) cc_final: 0.7226 (t-90) REVERT: F 194 GLU cc_start: 0.7058 (tt0) cc_final: 0.6356 (tm-30) REVERT: F 195 VAL cc_start: 0.8313 (t) cc_final: 0.7413 (m) REVERT: F 196 SER cc_start: 0.8090 (t) cc_final: 0.7444 (p) REVERT: F 219 VAL cc_start: 0.8022 (t) cc_final: 0.7678 (m) REVERT: F 234 GLN cc_start: 0.7364 (tp40) cc_final: 0.6506 (tp40) REVERT: F 241 ASN cc_start: 0.7271 (t0) cc_final: 0.7058 (t0) REVERT: F 260 CYS cc_start: 0.7328 (p) cc_final: 0.6984 (p) REVERT: F 262 ASN cc_start: 0.7790 (p0) cc_final: 0.7466 (t0) REVERT: F 276 MET cc_start: 0.7453 (mtp) cc_final: 0.7236 (mtm) REVERT: F 279 ARG cc_start: 0.7851 (mtm-85) cc_final: 0.7533 (mtm-85) REVERT: F 283 LEU cc_start: 0.8338 (tp) cc_final: 0.7973 (tt) REVERT: F 284 LEU cc_start: 0.8167 (mp) cc_final: 0.7742 (mt) REVERT: F 298 LYS cc_start: 0.8395 (tttt) cc_final: 0.7883 (ttmm) REVERT: F 301 ARG cc_start: 0.7241 (mtt180) cc_final: 0.6740 (mtm-85) REVERT: F 303 GLU cc_start: 0.6999 (mp0) cc_final: 0.6609 (mp0) REVERT: F 312 GLU cc_start: 0.7038 (mp0) cc_final: 0.6625 (mp0) REVERT: F 314 LEU cc_start: 0.8059 (tp) cc_final: 0.7752 (tp) REVERT: F 328 LEU cc_start: 0.7773 (mt) cc_final: 0.7439 (mt) REVERT: F 355 ASN cc_start: 0.8200 (t0) cc_final: 0.7985 (t0) REVERT: F 437 MET cc_start: 0.3409 (mtp) cc_final: 0.2845 (ppp) REVERT: F 581 MET cc_start: 0.2605 (tpp) cc_final: 0.1855 (tpp) REVERT: F 723 LYS cc_start: 0.7586 (mttp) cc_final: 0.7139 (mttp) REVERT: F 735 VAL cc_start: 0.8046 (t) cc_final: 0.7811 (m) REVERT: F 738 SER cc_start: 0.8500 (t) cc_final: 0.8200 (p) REVERT: F 761 LEU cc_start: 0.8500 (mt) cc_final: 0.8156 (mm) REVERT: F 784 GLU cc_start: 0.7837 (mm-30) cc_final: 0.7338 (mp0) REVERT: F 790 ASN cc_start: 0.7565 (p0) cc_final: 0.7188 (p0) REVERT: F 792 LEU cc_start: 0.8530 (mt) cc_final: 0.7961 (mt) REVERT: F 795 ASP cc_start: 0.7680 (t0) cc_final: 0.7111 (t70) REVERT: F 800 GLU cc_start: 0.7746 (tt0) cc_final: 0.7388 (tt0) REVERT: F 808 LEU cc_start: 0.8076 (mt) cc_final: 0.7753 (mt) REVERT: F 812 TYR cc_start: 0.6804 (m-10) cc_final: 0.6537 (m-10) REVERT: F 817 VAL cc_start: 0.8801 (t) cc_final: 0.8361 (m) REVERT: F 824 ASP cc_start: 0.8231 (t0) cc_final: 0.7984 (t0) REVERT: F 831 VAL cc_start: 0.8609 (t) cc_final: 0.8263 (p) REVERT: F 844 LYS cc_start: 0.8161 (mttt) cc_final: 0.7944 (mttt) REVERT: F 855 ASP cc_start: 0.7729 (m-30) cc_final: 0.7447 (t0) REVERT: F 857 LYS cc_start: 0.8623 (tttt) cc_final: 0.8332 (tttt) REVERT: F 864 LYS cc_start: 0.8413 (tttp) cc_final: 0.8180 (tttp) REVERT: F 872 SER cc_start: 0.8746 (t) cc_final: 0.8259 (m) REVERT: F 879 LYS cc_start: 0.7066 (mmtm) cc_final: 0.6672 (mmtm) REVERT: F 884 ILE cc_start: 0.8106 (mt) cc_final: 0.7650 (pt) REVERT: F 891 TYR cc_start: 0.7906 (m-10) cc_final: 0.7426 (m-10) REVERT: F 897 LYS cc_start: 0.8519 (mtmt) cc_final: 0.8117 (mtmt) REVERT: F 902 GLU cc_start: 0.7449 (tp30) cc_final: 0.6905 (tp30) REVERT: F 913 TYR cc_start: 0.8454 (m-80) cc_final: 0.7790 (m-80) REVERT: F 917 LYS cc_start: 0.7692 (tptm) cc_final: 0.7403 (tptm) REVERT: F 939 GLU cc_start: 0.7886 (mp0) cc_final: 0.7615 (mp0) REVERT: F 943 GLU cc_start: 0.7080 (tm-30) cc_final: 0.6784 (tm-30) REVERT: F 959 ILE cc_start: 0.8128 (mt) cc_final: 0.7693 (mp) REVERT: F 989 ARG cc_start: 0.7431 (ptm160) cc_final: 0.7197 (mtm-85) REVERT: F 995 VAL cc_start: 0.8233 (OUTLIER) cc_final: 0.7887 (p) REVERT: F 1006 VAL cc_start: 0.8205 (OUTLIER) cc_final: 0.7894 (p) REVERT: F 1033 VAL cc_start: 0.8209 (m) cc_final: 0.7934 (p) REVERT: F 1048 TYR cc_start: 0.8403 (t80) cc_final: 0.7945 (t80) REVERT: F 1063 LYS cc_start: 0.8403 (mmtt) cc_final: 0.8050 (mmtt) REVERT: F 1067 LYS cc_start: 0.8660 (mttt) cc_final: 0.8146 (mtpp) REVERT: F 1079 GLU cc_start: 0.7808 (pm20) cc_final: 0.7591 (pm20) REVERT: F 1095 GLU cc_start: 0.7887 (mt-10) cc_final: 0.7218 (mm-30) REVERT: F 1106 GLN cc_start: 0.8252 (pt0) cc_final: 0.7629 (pp30) REVERT: F 1137 THR cc_start: 0.8351 (t) cc_final: 0.7791 (p) REVERT: F 1138 ARG cc_start: 0.7877 (mtp180) cc_final: 0.7580 (ttm-80) REVERT: G 19 THR cc_start: 0.8991 (m) cc_final: 0.8766 (p) REVERT: G 64 LEU cc_start: 0.8056 (mt) cc_final: 0.7631 (mt) REVERT: H 240 SER cc_start: 0.8050 (t) cc_final: 0.7545 (p) REVERT: H 244 GLN cc_start: 0.7353 (mm-40) cc_final: 0.7027 (mm-40) REVERT: H 265 ILE cc_start: 0.5170 (OUTLIER) cc_final: 0.4836 (pt) outliers start: 110 outliers final: 68 residues processed: 1201 average time/residue: 0.2520 time to fit residues: 484.6460 Evaluate side-chains 1202 residues out of total 4472 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 84 poor density : 1118 time to evaluate : 1.441 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 32 VAL Chi-restraints excluded: chain A residue 70 MET Chi-restraints excluded: chain A residue 101 LEU Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 415 MET Chi-restraints excluded: chain A residue 465 SER Chi-restraints excluded: chain A residue 466 ILE Chi-restraints excluded: chain A residue 546 THR Chi-restraints excluded: chain A residue 585 TRP Chi-restraints excluded: chain A residue 612 THR Chi-restraints excluded: chain A residue 617 ASN Chi-restraints excluded: chain A residue 661 ILE Chi-restraints excluded: chain A residue 731 SER Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 1026 CYS Chi-restraints excluded: chain A residue 1076 ILE Chi-restraints excluded: chain A residue 1085 VAL Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain A residue 1153 SER Chi-restraints excluded: chain A residue 1212 LEU Chi-restraints excluded: chain A residue 1246 VAL Chi-restraints excluded: chain A residue 1262 ILE Chi-restraints excluded: chain A residue 1284 THR Chi-restraints excluded: chain A residue 1294 LEU Chi-restraints excluded: chain B residue 32 LEU Chi-restraints excluded: chain B residue 45 THR Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 179 CYS Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain B residue 356 LEU Chi-restraints excluded: chain B residue 737 SER Chi-restraints excluded: chain B residue 788 VAL Chi-restraints excluded: chain B residue 814 LEU Chi-restraints excluded: chain B residue 830 ILE Chi-restraints excluded: chain B residue 873 MET Chi-restraints excluded: chain B residue 884 ILE Chi-restraints excluded: chain B residue 894 THR Chi-restraints excluded: chain B residue 1006 VAL Chi-restraints excluded: chain B residue 1127 ASP Chi-restraints excluded: chain C residue 3 GLN Chi-restraints excluded: chain C residue 58 GLU Chi-restraints excluded: chain D residue 149 VAL Chi-restraints excluded: chain D residue 242 LEU Chi-restraints excluded: chain D residue 265 ILE Chi-restraints excluded: chain E residue 23 LYS Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 55 ASP Chi-restraints excluded: chain E residue 174 ILE Chi-restraints excluded: chain E residue 362 LEU Chi-restraints excluded: chain E residue 390 GLU Chi-restraints excluded: chain E residue 394 HIS Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 415 MET Chi-restraints excluded: chain E residue 432 MET Chi-restraints excluded: chain E residue 437 VAL Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 585 TRP Chi-restraints excluded: chain E residue 612 THR Chi-restraints excluded: chain E residue 1026 CYS Chi-restraints excluded: chain E residue 1076 ILE Chi-restraints excluded: chain E residue 1085 VAL Chi-restraints excluded: chain E residue 1294 LEU Chi-restraints excluded: chain E residue 1332 SER Chi-restraints excluded: chain F residue 11 LYS Chi-restraints excluded: chain F residue 45 THR Chi-restraints excluded: chain F residue 167 VAL Chi-restraints excluded: chain F residue 313 CYS Chi-restraints excluded: chain F residue 315 THR Chi-restraints excluded: chain F residue 336 LEU Chi-restraints excluded: chain F residue 363 CYS Chi-restraints excluded: chain F residue 728 GLU Chi-restraints excluded: chain F residue 797 HIS Chi-restraints excluded: chain F residue 873 MET Chi-restraints excluded: chain F residue 894 THR Chi-restraints excluded: chain F residue 929 SER Chi-restraints excluded: chain F residue 995 VAL Chi-restraints excluded: chain F residue 1006 VAL Chi-restraints excluded: chain G residue 3 GLN Chi-restraints excluded: chain H residue 157 HIS Chi-restraints excluded: chain H residue 242 LEU Chi-restraints excluded: chain H residue 265 ILE Chi-restraints excluded: chain H residue 283 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 506 random chunks: chunk 322 optimal weight: 0.9980 chunk 413 optimal weight: 0.0770 chunk 483 optimal weight: 3.9990 chunk 33 optimal weight: 0.5980 chunk 427 optimal weight: 5.9990 chunk 342 optimal weight: 7.9990 chunk 73 optimal weight: 0.6980 chunk 174 optimal weight: 4.9990 chunk 455 optimal weight: 0.9990 chunk 422 optimal weight: 20.0000 chunk 505 optimal weight: 0.6980 overall best weight: 0.6138 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 519 HIS A 602 GLN A1132 ASN A1289 HIS ** A1302 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 711 HIS ** B 759 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 806 GLN ** E1302 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 261 HIS F 711 HIS ** H 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 244 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4227 r_free = 0.4227 target = 0.174381 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3738 r_free = 0.3738 target = 0.136979 restraints weight = 70258.529| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3801 r_free = 0.3801 target = 0.141731 restraints weight = 33553.621| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3841 r_free = 0.3841 target = 0.144830 restraints weight = 19818.842| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 40)----------------| | r_work = 0.3867 r_free = 0.3867 target = 0.146775 restraints weight = 13564.355| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 39)----------------| | r_work = 0.3884 r_free = 0.3884 target = 0.148068 restraints weight = 10418.873| |-----------------------------------------------------------------------------| r_work (final): 0.3868 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6753 moved from start: 0.3647 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 41108 Z= 0.119 Angle : 0.629 11.040 55692 Z= 0.323 Chirality : 0.045 0.236 6294 Planarity : 0.004 0.053 7182 Dihedral : 5.394 33.828 5462 Min Nonbonded Distance : 2.376 Molprobity Statistics. All-atom Clashscore : 10.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.69 % Favored : 92.31 % Rotamer: Outliers : 2.15 % Allowed : 14.92 % Favored : 82.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.48 (0.12), residues: 5044 helix: -0.79 (0.14), residues: 1358 sheet: -1.43 (0.16), residues: 1074 loop : -2.23 (0.12), residues: 2612 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG A1298 TYR 0.031 0.001 TYR E 49 PHE 0.032 0.001 PHE D 193 TRP 0.027 0.002 TRP D 137 HIS 0.009 0.001 HIS F 711 Details of bonding type rmsd covalent geometry : bond 0.00269 (41104) covalent geometry : angle 0.62874 (55684) SS BOND : bond 0.00233 ( 4) SS BOND : angle 1.90433 ( 8) hydrogen bonds : bond 0.03380 ( 1182) hydrogen bonds : angle 5.41970 ( 3270) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1238 residues out of total 4472 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 96 poor density : 1142 time to evaluate : 1.484 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.5833 (mpt) cc_final: 0.5594 (mpt) REVERT: A 23 LYS cc_start: 0.7615 (pttt) cc_final: 0.7327 (pttt) REVERT: A 31 MET cc_start: 0.5793 (mtm) cc_final: 0.5540 (mtm) REVERT: A 155 MET cc_start: 0.6018 (mmp) cc_final: 0.5583 (mmp) REVERT: A 170 GLN cc_start: 0.7703 (mt0) cc_final: 0.7327 (tt0) REVERT: A 176 LEU cc_start: 0.8554 (mt) cc_final: 0.8274 (mt) REVERT: A 331 LEU cc_start: 0.8002 (mt) cc_final: 0.7726 (mt) REVERT: A 347 PHE cc_start: 0.8286 (m-10) cc_final: 0.7557 (m-80) REVERT: A 354 GLU cc_start: 0.8211 (mt-10) cc_final: 0.7908 (pt0) REVERT: A 376 LYS cc_start: 0.8138 (tttt) cc_final: 0.7679 (mttp) REVERT: A 377 HIS cc_start: 0.7952 (t70) cc_final: 0.7626 (t70) REVERT: A 381 LEU cc_start: 0.8129 (mt) cc_final: 0.7482 (tp) REVERT: A 427 MET cc_start: 0.7497 (mmm) cc_final: 0.7084 (mmm) REVERT: A 447 TRP cc_start: 0.7739 (t60) cc_final: 0.7422 (t-100) REVERT: A 450 GLU cc_start: 0.6736 (tp30) cc_final: 0.6102 (tp30) REVERT: A 461 THR cc_start: 0.7420 (m) cc_final: 0.7026 (p) REVERT: A 462 MET cc_start: 0.7100 (mmm) cc_final: 0.6759 (mmm) REVERT: A 466 ILE cc_start: 0.8824 (mp) cc_final: 0.8601 (mp) REVERT: A 484 ARG cc_start: 0.7490 (ttm110) cc_final: 0.6984 (ttm110) REVERT: A 485 ARG cc_start: 0.7859 (mmt90) cc_final: 0.7622 (mtp85) REVERT: A 489 LEU cc_start: 0.8708 (tt) cc_final: 0.8331 (tp) REVERT: A 493 LEU cc_start: 0.8205 (mt) cc_final: 0.7571 (mt) REVERT: A 494 GLU cc_start: 0.6722 (mp0) cc_final: 0.6275 (mp0) REVERT: A 562 SER cc_start: 0.7703 (m) cc_final: 0.7396 (p) REVERT: A 571 MET cc_start: 0.7176 (tpp) cc_final: 0.6238 (tpp) REVERT: A 574 PHE cc_start: 0.7449 (t80) cc_final: 0.6962 (t80) REVERT: A 589 GLU cc_start: 0.7195 (mm-30) cc_final: 0.6788 (mm-30) REVERT: A 594 LEU cc_start: 0.8302 (mt) cc_final: 0.7964 (mt) REVERT: A 598 GLN cc_start: 0.7283 (pp30) cc_final: 0.6891 (pp30) REVERT: A 599 LEU cc_start: 0.7737 (tp) cc_final: 0.7361 (tp) REVERT: A 618 ASP cc_start: 0.7460 (OUTLIER) cc_final: 0.6880 (t70) REVERT: A 622 PHE cc_start: 0.7908 (m-80) cc_final: 0.7234 (m-80) REVERT: A 635 LYS cc_start: 0.8384 (mtmt) cc_final: 0.8160 (ttmm) REVERT: A 647 LEU cc_start: 0.7806 (tt) cc_final: 0.7592 (tp) REVERT: A 683 GLN cc_start: 0.8057 (mm-40) cc_final: 0.7702 (mm-40) REVERT: A 724 LYS cc_start: 0.8434 (tttt) cc_final: 0.8110 (ttpt) REVERT: A 743 SER cc_start: 0.8263 (m) cc_final: 0.7727 (t) REVERT: A 755 ARG cc_start: 0.8100 (mtm-85) cc_final: 0.7470 (mtm-85) REVERT: A 760 LYS cc_start: 0.8495 (tttt) cc_final: 0.7926 (tttm) REVERT: A 767 ARG cc_start: 0.7783 (mtm-85) cc_final: 0.7505 (mtp180) REVERT: A 773 GLN cc_start: 0.7597 (tm-30) cc_final: 0.7069 (tp40) REVERT: A 775 ILE cc_start: 0.8590 (tt) cc_final: 0.8314 (mt) REVERT: A 777 LYS cc_start: 0.8270 (mmtt) cc_final: 0.7862 (mmmt) REVERT: A 787 GLN cc_start: 0.7733 (mm-40) cc_final: 0.7498 (mm-40) REVERT: A 789 LEU cc_start: 0.7521 (mp) cc_final: 0.7281 (mt) REVERT: A 804 LYS cc_start: 0.7674 (pttp) cc_final: 0.7218 (pttp) REVERT: A 807 LYS cc_start: 0.7809 (mttt) cc_final: 0.7550 (mttt) REVERT: A 1014 GLU cc_start: 0.7079 (mm-30) cc_final: 0.6780 (mm-30) REVERT: A 1039 GLU cc_start: 0.7502 (pt0) cc_final: 0.7275 (pt0) REVERT: A 1042 GLN cc_start: 0.5900 (mm-40) cc_final: 0.5522 (mm-40) REVERT: A 1052 SER cc_start: 0.8101 (m) cc_final: 0.7669 (p) REVERT: A 1071 PHE cc_start: 0.7895 (m-80) cc_final: 0.7525 (m-80) REVERT: A 1076 ILE cc_start: 0.8675 (OUTLIER) cc_final: 0.8325 (tt) REVERT: A 1107 PHE cc_start: 0.7550 (m-80) cc_final: 0.7145 (m-80) REVERT: A 1176 PHE cc_start: 0.7398 (m-80) cc_final: 0.7157 (m-80) REVERT: A 1210 LYS cc_start: 0.6376 (mttt) cc_final: 0.5208 (mttm) REVERT: A 1219 LEU cc_start: 0.7772 (tp) cc_final: 0.7362 (tp) REVERT: A 1248 SER cc_start: 0.8736 (m) cc_final: 0.8439 (p) REVERT: A 1280 TRP cc_start: 0.7915 (m100) cc_final: 0.7556 (m100) REVERT: A 1313 LEU cc_start: 0.7846 (tp) cc_final: 0.7622 (mp) REVERT: A 1352 ARG cc_start: 0.7288 (mmt-90) cc_final: 0.7028 (mmt-90) REVERT: A 1362 LYS cc_start: 0.7804 (mttp) cc_final: 0.7447 (mtmt) REVERT: A 1380 MET cc_start: 0.6188 (mtp) cc_final: 0.5518 (mtp) REVERT: A 1391 ARG cc_start: 0.7072 (ttt180) cc_final: 0.6791 (ttt180) REVERT: B 42 TYR cc_start: 0.7603 (m-10) cc_final: 0.6966 (m-80) REVERT: B 68 ARG cc_start: 0.7726 (ttm110) cc_final: 0.7415 (ttp80) REVERT: B 90 GLU cc_start: 0.7282 (tt0) cc_final: 0.6827 (pt0) REVERT: B 131 ILE cc_start: 0.8073 (mt) cc_final: 0.7846 (mm) REVERT: B 141 LYS cc_start: 0.7444 (tppt) cc_final: 0.6947 (tppt) REVERT: B 157 ILE cc_start: 0.8170 (mt) cc_final: 0.7902 (mm) REVERT: B 166 ASP cc_start: 0.7694 (t0) cc_final: 0.7460 (t0) REVERT: B 178 ILE cc_start: 0.8169 (mt) cc_final: 0.7789 (pt) REVERT: B 194 GLU cc_start: 0.6960 (tt0) cc_final: 0.6376 (tm-30) REVERT: B 195 VAL cc_start: 0.8215 (t) cc_final: 0.7441 (m) REVERT: B 234 GLN cc_start: 0.7336 (tp40) cc_final: 0.6605 (tp40) REVERT: B 235 GLU cc_start: 0.7211 (mm-30) cc_final: 0.6995 (mm-30) REVERT: B 246 LEU cc_start: 0.8084 (tp) cc_final: 0.7852 (tt) REVERT: B 248 ILE cc_start: 0.7729 (pt) cc_final: 0.7495 (mm) REVERT: B 257 THR cc_start: 0.8083 (p) cc_final: 0.7568 (t) REVERT: B 276 MET cc_start: 0.7710 (mtp) cc_final: 0.7380 (mtp) REVERT: B 283 LEU cc_start: 0.8136 (tp) cc_final: 0.7754 (tt) REVERT: B 291 MET cc_start: 0.5076 (mtt) cc_final: 0.4627 (tmm) REVERT: B 298 LYS cc_start: 0.8364 (tttt) cc_final: 0.8047 (tttt) REVERT: B 301 ARG cc_start: 0.7287 (mtt180) cc_final: 0.6710 (mtm-85) REVERT: B 312 GLU cc_start: 0.6839 (mp0) cc_final: 0.6475 (mp0) REVERT: B 319 ASN cc_start: 0.7920 (m-40) cc_final: 0.7586 (t0) REVERT: B 328 LEU cc_start: 0.7674 (mt) cc_final: 0.7353 (mt) REVERT: B 348 VAL cc_start: 0.7501 (m) cc_final: 0.7267 (p) REVERT: B 379 SER cc_start: 0.8370 (m) cc_final: 0.7841 (t) REVERT: B 425 LEU cc_start: 0.5481 (OUTLIER) cc_final: 0.4466 (tp) REVERT: B 437 MET cc_start: 0.2814 (mmt) cc_final: 0.2530 (mmp) REVERT: B 723 LYS cc_start: 0.7637 (mttp) cc_final: 0.7320 (mttp) REVERT: B 727 GLN cc_start: 0.8439 (mm-40) cc_final: 0.8077 (mm110) REVERT: B 739 ARG cc_start: 0.7710 (ttp-110) cc_final: 0.7233 (ptm-80) REVERT: B 766 SER cc_start: 0.8875 (t) cc_final: 0.8485 (p) REVERT: B 784 GLU cc_start: 0.7697 (mm-30) cc_final: 0.7292 (mm-30) REVERT: B 790 ASN cc_start: 0.7616 (p0) cc_final: 0.7135 (p0) REVERT: B 792 LEU cc_start: 0.8481 (mt) cc_final: 0.7991 (mt) REVERT: B 800 GLU cc_start: 0.7719 (tt0) cc_final: 0.7396 (tt0) REVERT: B 808 LEU cc_start: 0.8252 (mt) cc_final: 0.7783 (mt) REVERT: B 811 GLU cc_start: 0.7184 (tt0) cc_final: 0.6895 (tt0) REVERT: B 812 TYR cc_start: 0.7210 (m-10) cc_final: 0.6948 (m-10) REVERT: B 817 VAL cc_start: 0.8783 (t) cc_final: 0.8297 (m) REVERT: B 831 VAL cc_start: 0.8430 (t) cc_final: 0.8019 (p) REVERT: B 845 GLN cc_start: 0.7568 (tp40) cc_final: 0.7341 (mm-40) REVERT: B 864 LYS cc_start: 0.8369 (tttp) cc_final: 0.7655 (ttmm) REVERT: B 872 SER cc_start: 0.8785 (t) cc_final: 0.8206 (m) REVERT: B 879 LYS cc_start: 0.7105 (mmtm) cc_final: 0.6663 (mmtm) REVERT: B 884 ILE cc_start: 0.8000 (OUTLIER) cc_final: 0.7397 (pt) REVERT: B 891 TYR cc_start: 0.7764 (m-10) cc_final: 0.7080 (m-10) REVERT: B 897 LYS cc_start: 0.8368 (mtmt) cc_final: 0.7921 (mtmt) REVERT: B 899 LEU cc_start: 0.7752 (mt) cc_final: 0.7265 (mp) REVERT: B 915 LYS cc_start: 0.8013 (mmtt) cc_final: 0.7474 (mmmt) REVERT: B 943 GLU cc_start: 0.6863 (tm-30) cc_final: 0.6430 (tm-30) REVERT: B 958 GLU cc_start: 0.7469 (tp30) cc_final: 0.7104 (tp30) REVERT: B 969 GLU cc_start: 0.7280 (tt0) cc_final: 0.6954 (tt0) REVERT: B 989 ARG cc_start: 0.7369 (ptm160) cc_final: 0.6896 (mtt90) REVERT: B 1006 VAL cc_start: 0.8210 (OUTLIER) cc_final: 0.7944 (p) REVERT: B 1048 TYR cc_start: 0.8400 (t80) cc_final: 0.8163 (t80) REVERT: B 1063 LYS cc_start: 0.8564 (mmtt) cc_final: 0.8219 (mmtt) REVERT: B 1067 LYS cc_start: 0.8531 (mttt) cc_final: 0.8162 (mtpp) REVERT: B 1134 GLU cc_start: 0.7470 (pp20) cc_final: 0.7218 (pp20) REVERT: B 1138 ARG cc_start: 0.7889 (ttm-80) cc_final: 0.7670 (ttm110) REVERT: C 8 GLN cc_start: 0.7508 (mt0) cc_final: 0.7215 (mt0) REVERT: C 19 THR cc_start: 0.8951 (m) cc_final: 0.8655 (p) REVERT: C 20 LEU cc_start: 0.8613 (mt) cc_final: 0.8247 (mt) REVERT: C 64 LEU cc_start: 0.7959 (mt) cc_final: 0.7671 (mt) REVERT: C 66 GLN cc_start: 0.8088 (mt0) cc_final: 0.7696 (mt0) REVERT: D 265 ILE cc_start: 0.5050 (OUTLIER) cc_final: 0.4754 (pt) REVERT: E 1 MET cc_start: 0.6195 (mpt) cc_final: 0.5947 (mpt) REVERT: E 23 LYS cc_start: 0.7654 (OUTLIER) cc_final: 0.7044 (pttt) REVERT: E 31 MET cc_start: 0.5498 (mpp) cc_final: 0.5106 (mpp) REVERT: E 55 ASP cc_start: 0.7520 (OUTLIER) cc_final: 0.7192 (p0) REVERT: E 94 MET cc_start: 0.5391 (tpp) cc_final: 0.5154 (tpt) REVERT: E 98 GLU cc_start: 0.7781 (mt-10) cc_final: 0.7384 (mt-10) REVERT: E 113 MET cc_start: 0.6413 (ttp) cc_final: 0.6175 (ttp) REVERT: E 168 ASN cc_start: 0.8707 (m-40) cc_final: 0.8227 (m-40) REVERT: E 174 ILE cc_start: 0.7834 (OUTLIER) cc_final: 0.7543 (mp) REVERT: E 176 LEU cc_start: 0.8628 (mt) cc_final: 0.8331 (pp) REVERT: E 177 ARG cc_start: 0.7889 (mmt90) cc_final: 0.7506 (mmm160) REVERT: E 328 ARG cc_start: 0.8092 (ttm170) cc_final: 0.7430 (ttm-80) REVERT: E 331 LEU cc_start: 0.8095 (mt) cc_final: 0.7837 (mt) REVERT: E 347 PHE cc_start: 0.8194 (m-10) cc_final: 0.7530 (m-80) REVERT: E 369 LEU cc_start: 0.7927 (tp) cc_final: 0.7075 (tp) REVERT: E 376 LYS cc_start: 0.8207 (tttt) cc_final: 0.7800 (mttp) REVERT: E 390 GLU cc_start: 0.7897 (OUTLIER) cc_final: 0.7511 (mm-30) REVERT: E 415 MET cc_start: 0.7576 (OUTLIER) cc_final: 0.7271 (tpp) REVERT: E 427 MET cc_start: 0.7725 (mmm) cc_final: 0.7350 (mmm) REVERT: E 450 GLU cc_start: 0.7015 (tp30) cc_final: 0.6359 (tp30) REVERT: E 484 ARG cc_start: 0.7501 (ttm110) cc_final: 0.6884 (ttm110) REVERT: E 489 LEU cc_start: 0.8745 (tt) cc_final: 0.8439 (tp) REVERT: E 493 LEU cc_start: 0.8104 (mt) cc_final: 0.7594 (mt) REVERT: E 494 GLU cc_start: 0.6685 (mp0) cc_final: 0.6323 (mp0) REVERT: E 535 LYS cc_start: 0.7920 (tptt) cc_final: 0.7654 (tppt) REVERT: E 562 SER cc_start: 0.7594 (m) cc_final: 0.7289 (p) REVERT: E 571 MET cc_start: 0.7176 (tpp) cc_final: 0.6256 (tpp) REVERT: E 572 MET cc_start: 0.7946 (mtp) cc_final: 0.7700 (mtp) REVERT: E 589 GLU cc_start: 0.7066 (mm-30) cc_final: 0.6684 (mm-30) REVERT: E 594 LEU cc_start: 0.8100 (mt) cc_final: 0.7754 (mt) REVERT: E 599 LEU cc_start: 0.7588 (tp) cc_final: 0.7367 (tp) REVERT: E 621 ARG cc_start: 0.7495 (ttt-90) cc_final: 0.6990 (mtp85) REVERT: E 622 PHE cc_start: 0.7847 (m-80) cc_final: 0.7484 (m-10) REVERT: E 676 GLU cc_start: 0.8112 (tt0) cc_final: 0.7837 (tt0) REVERT: E 679 LYS cc_start: 0.8609 (mtmt) cc_final: 0.8242 (mtpp) REVERT: E 683 GLN cc_start: 0.8068 (mm-40) cc_final: 0.7707 (mm-40) REVERT: E 733 ASN cc_start: 0.7680 (t0) cc_final: 0.7445 (t0) REVERT: E 755 ARG cc_start: 0.8058 (mtm-85) cc_final: 0.7305 (mtm-85) REVERT: E 760 LYS cc_start: 0.8431 (tttt) cc_final: 0.7675 (tttm) REVERT: E 767 ARG cc_start: 0.7785 (mtm-85) cc_final: 0.7479 (mtp180) REVERT: E 773 GLN cc_start: 0.7355 (tm-30) cc_final: 0.6906 (tp40) REVERT: E 777 LYS cc_start: 0.8340 (mmtt) cc_final: 0.7987 (mmmt) REVERT: E 787 GLN cc_start: 0.7903 (mm-40) cc_final: 0.7632 (mm-40) REVERT: E 808 TYR cc_start: 0.7978 (m-80) cc_final: 0.7384 (m-80) REVERT: E 811 GLU cc_start: 0.7742 (tt0) cc_final: 0.7358 (tp30) REVERT: E 813 ILE cc_start: 0.8635 (mt) cc_final: 0.8418 (tt) REVERT: E 1014 GLU cc_start: 0.7121 (mm-30) cc_final: 0.6799 (mm-30) REVERT: E 1018 ARG cc_start: 0.7013 (mtt90) cc_final: 0.6757 (mtt90) REVERT: E 1052 SER cc_start: 0.8098 (m) cc_final: 0.7596 (p) REVERT: E 1056 ARG cc_start: 0.8066 (ttm-80) cc_final: 0.7532 (tpp80) REVERT: E 1076 ILE cc_start: 0.8680 (OUTLIER) cc_final: 0.8294 (tt) REVERT: E 1131 TYR cc_start: 0.6625 (m-80) cc_final: 0.6373 (m-80) REVERT: E 1183 GLU cc_start: 0.6747 (tt0) cc_final: 0.6513 (tt0) REVERT: E 1210 LYS cc_start: 0.6969 (mttt) cc_final: 0.6420 (mttp) REVERT: E 1219 LEU cc_start: 0.8001 (tp) cc_final: 0.7574 (tp) REVERT: E 1225 ARG cc_start: 0.6774 (mtp85) cc_final: 0.6521 (mtt-85) REVERT: E 1271 LEU cc_start: 0.8101 (mt) cc_final: 0.7899 (mt) REVERT: E 1352 ARG cc_start: 0.7254 (mmt-90) cc_final: 0.7020 (mmt-90) REVERT: E 1362 LYS cc_start: 0.8064 (mttp) cc_final: 0.7766 (mtmt) REVERT: E 1391 ARG cc_start: 0.6949 (ttt180) cc_final: 0.6629 (ttt180) REVERT: E 1392 GLN cc_start: 0.7605 (mm110) cc_final: 0.7178 (mm110) REVERT: F 1 MET cc_start: 0.6170 (OUTLIER) cc_final: 0.4811 (ptp) REVERT: F 16 ASN cc_start: 0.7274 (OUTLIER) cc_final: 0.6811 (p0) REVERT: F 40 GLU cc_start: 0.6868 (mt-10) cc_final: 0.6346 (mt-10) REVERT: F 42 TYR cc_start: 0.7661 (m-10) cc_final: 0.6814 (m-80) REVERT: F 64 MET cc_start: 0.7511 (ttp) cc_final: 0.7289 (ttm) REVERT: F 68 ARG cc_start: 0.7888 (ttm110) cc_final: 0.7591 (ttp80) REVERT: F 70 LYS cc_start: 0.7898 (tttt) cc_final: 0.7615 (tttt) REVERT: F 90 GLU cc_start: 0.7442 (tt0) cc_final: 0.6953 (tt0) REVERT: F 101 ILE cc_start: 0.8093 (mt) cc_final: 0.7843 (pt) REVERT: F 158 ARG cc_start: 0.8168 (tpt170) cc_final: 0.7896 (tpt-90) REVERT: F 194 GLU cc_start: 0.7036 (tt0) cc_final: 0.6414 (tm-30) REVERT: F 195 VAL cc_start: 0.8334 (t) cc_final: 0.7592 (m) REVERT: F 196 SER cc_start: 0.8059 (t) cc_final: 0.7515 (p) REVERT: F 234 GLN cc_start: 0.7322 (tp40) cc_final: 0.6375 (tp40) REVERT: F 241 ASN cc_start: 0.7282 (t0) cc_final: 0.7033 (t0) REVERT: F 260 CYS cc_start: 0.7300 (p) cc_final: 0.6940 (p) REVERT: F 262 ASN cc_start: 0.7743 (p0) cc_final: 0.7328 (t0) REVERT: F 276 MET cc_start: 0.7398 (mtp) cc_final: 0.7079 (mtp) REVERT: F 283 LEU cc_start: 0.8357 (tp) cc_final: 0.8000 (tt) REVERT: F 284 LEU cc_start: 0.8161 (mp) cc_final: 0.7806 (mt) REVERT: F 301 ARG cc_start: 0.7254 (mtt180) cc_final: 0.6730 (mtm-85) REVERT: F 303 GLU cc_start: 0.6986 (mp0) cc_final: 0.6616 (mp0) REVERT: F 312 GLU cc_start: 0.7049 (mp0) cc_final: 0.6582 (mp0) REVERT: F 314 LEU cc_start: 0.8033 (tp) cc_final: 0.7741 (tp) REVERT: F 328 LEU cc_start: 0.7770 (mt) cc_final: 0.7404 (mt) REVERT: F 437 MET cc_start: 0.3544 (mtp) cc_final: 0.2981 (ppp) REVERT: F 581 MET cc_start: 0.2591 (tpp) cc_final: 0.1959 (tpp) REVERT: F 723 LYS cc_start: 0.7587 (mttp) cc_final: 0.7277 (mttp) REVERT: F 735 VAL cc_start: 0.7965 (t) cc_final: 0.7676 (m) REVERT: F 738 SER cc_start: 0.8364 (t) cc_final: 0.8124 (p) REVERT: F 739 ARG cc_start: 0.7759 (ttp80) cc_final: 0.7356 (ttp-110) REVERT: F 761 LEU cc_start: 0.8455 (mt) cc_final: 0.8093 (mm) REVERT: F 784 GLU cc_start: 0.7823 (mm-30) cc_final: 0.7326 (mp0) REVERT: F 790 ASN cc_start: 0.7518 (p0) cc_final: 0.7240 (p0) REVERT: F 792 LEU cc_start: 0.8506 (mt) cc_final: 0.8059 (mt) REVERT: F 795 ASP cc_start: 0.7739 (t0) cc_final: 0.7127 (t70) REVERT: F 800 GLU cc_start: 0.7751 (tt0) cc_final: 0.7382 (tt0) REVERT: F 808 LEU cc_start: 0.8045 (mt) cc_final: 0.7744 (mt) REVERT: F 812 TYR cc_start: 0.6791 (m-10) cc_final: 0.6523 (m-10) REVERT: F 817 VAL cc_start: 0.8773 (t) cc_final: 0.8306 (m) REVERT: F 824 ASP cc_start: 0.8191 (t0) cc_final: 0.7928 (t0) REVERT: F 831 VAL cc_start: 0.8572 (t) cc_final: 0.8280 (p) REVERT: F 835 MET cc_start: 0.7701 (mmt) cc_final: 0.7348 (mmt) REVERT: F 844 LYS cc_start: 0.8180 (mttt) cc_final: 0.7897 (mttt) REVERT: F 855 ASP cc_start: 0.7738 (m-30) cc_final: 0.7470 (t0) REVERT: F 857 LYS cc_start: 0.8588 (tttt) cc_final: 0.8305 (tttt) REVERT: F 864 LYS cc_start: 0.8325 (tttp) cc_final: 0.7491 (tttp) REVERT: F 872 SER cc_start: 0.8672 (t) cc_final: 0.7993 (p) REVERT: F 873 MET cc_start: 0.7551 (OUTLIER) cc_final: 0.7348 (mtp) REVERT: F 879 LYS cc_start: 0.7033 (mmtm) cc_final: 0.6599 (mmtm) REVERT: F 884 ILE cc_start: 0.7915 (OUTLIER) cc_final: 0.7445 (pt) REVERT: F 891 TYR cc_start: 0.7829 (m-10) cc_final: 0.7010 (m-10) REVERT: F 897 LYS cc_start: 0.8386 (mtmt) cc_final: 0.8067 (mtmt) REVERT: F 929 SER cc_start: 0.7871 (OUTLIER) cc_final: 0.7623 (m) REVERT: F 939 GLU cc_start: 0.7892 (mp0) cc_final: 0.7629 (mp0) REVERT: F 943 GLU cc_start: 0.6986 (tm-30) cc_final: 0.6453 (tm-30) REVERT: F 959 ILE cc_start: 0.7895 (mt) cc_final: 0.7574 (mp) REVERT: F 987 GLU cc_start: 0.6917 (tt0) cc_final: 0.6678 (mt-10) REVERT: F 995 VAL cc_start: 0.8147 (OUTLIER) cc_final: 0.7861 (p) REVERT: F 1006 VAL cc_start: 0.8202 (OUTLIER) cc_final: 0.7886 (p) REVERT: F 1033 VAL cc_start: 0.8152 (m) cc_final: 0.7875 (p) REVERT: F 1048 TYR cc_start: 0.8385 (t80) cc_final: 0.8105 (t80) REVERT: F 1057 ARG cc_start: 0.7861 (mmt90) cc_final: 0.7522 (mmt90) REVERT: F 1063 LYS cc_start: 0.8382 (mmtt) cc_final: 0.8030 (mmtt) REVERT: F 1106 GLN cc_start: 0.8171 (pt0) cc_final: 0.7616 (pp30) REVERT: F 1137 THR cc_start: 0.8324 (t) cc_final: 0.8076 (p) REVERT: F 1138 ARG cc_start: 0.7843 (mtp180) cc_final: 0.7630 (ttm-80) REVERT: G 19 THR cc_start: 0.8923 (m) cc_final: 0.8662 (p) REVERT: G 64 LEU cc_start: 0.8050 (mt) cc_final: 0.7670 (mt) REVERT: H 240 SER cc_start: 0.8046 (t) cc_final: 0.7604 (t) REVERT: H 244 GLN cc_start: 0.7219 (mm110) cc_final: 0.6966 (mm-40) REVERT: H 265 ILE cc_start: 0.5025 (OUTLIER) cc_final: 0.4711 (pt) outliers start: 96 outliers final: 60 residues processed: 1180 average time/residue: 0.2634 time to fit residues: 498.4643 Evaluate side-chains 1196 residues out of total 4472 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 80 poor density : 1116 time to evaluate : 1.517 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 32 VAL Chi-restraints excluded: chain A residue 70 MET Chi-restraints excluded: chain A residue 101 LEU Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 408 MET Chi-restraints excluded: chain A residue 415 MET Chi-restraints excluded: chain A residue 546 THR Chi-restraints excluded: chain A residue 585 TRP Chi-restraints excluded: chain A residue 592 LEU Chi-restraints excluded: chain A residue 612 THR Chi-restraints excluded: chain A residue 617 ASN Chi-restraints excluded: chain A residue 618 ASP Chi-restraints excluded: chain A residue 731 SER Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 1026 CYS Chi-restraints excluded: chain A residue 1076 ILE Chi-restraints excluded: chain A residue 1085 VAL Chi-restraints excluded: chain A residue 1130 SER Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain A residue 1153 SER Chi-restraints excluded: chain A residue 1212 LEU Chi-restraints excluded: chain A residue 1246 VAL Chi-restraints excluded: chain A residue 1294 LEU Chi-restraints excluded: chain B residue 32 LEU Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 425 LEU Chi-restraints excluded: chain B residue 737 SER Chi-restraints excluded: chain B residue 814 LEU Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 873 MET Chi-restraints excluded: chain B residue 884 ILE Chi-restraints excluded: chain B residue 894 THR Chi-restraints excluded: chain B residue 995 VAL Chi-restraints excluded: chain B residue 1006 VAL Chi-restraints excluded: chain C residue 3 GLN Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain C residue 58 GLU Chi-restraints excluded: chain D residue 242 LEU Chi-restraints excluded: chain D residue 265 ILE Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 23 LYS Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 55 ASP Chi-restraints excluded: chain E residue 174 ILE Chi-restraints excluded: chain E residue 179 LEU Chi-restraints excluded: chain E residue 362 LEU Chi-restraints excluded: chain E residue 390 GLU Chi-restraints excluded: chain E residue 394 HIS Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 415 MET Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 585 TRP Chi-restraints excluded: chain E residue 612 THR Chi-restraints excluded: chain E residue 1026 CYS Chi-restraints excluded: chain E residue 1076 ILE Chi-restraints excluded: chain E residue 1085 VAL Chi-restraints excluded: chain E residue 1117 LEU Chi-restraints excluded: chain E residue 1212 LEU Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 11 LYS Chi-restraints excluded: chain F residue 16 ASN Chi-restraints excluded: chain F residue 27 GLU Chi-restraints excluded: chain F residue 167 VAL Chi-restraints excluded: chain F residue 198 ARG Chi-restraints excluded: chain F residue 313 CYS Chi-restraints excluded: chain F residue 336 LEU Chi-restraints excluded: chain F residue 354 THR Chi-restraints excluded: chain F residue 363 CYS Chi-restraints excluded: chain F residue 728 GLU Chi-restraints excluded: chain F residue 873 MET Chi-restraints excluded: chain F residue 884 ILE Chi-restraints excluded: chain F residue 929 SER Chi-restraints excluded: chain F residue 995 VAL Chi-restraints excluded: chain F residue 1006 VAL Chi-restraints excluded: chain G residue 3 GLN Chi-restraints excluded: chain H residue 157 HIS Chi-restraints excluded: chain H residue 242 LEU Chi-restraints excluded: chain H residue 265 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 506 random chunks: chunk 163 optimal weight: 0.0470 chunk 450 optimal weight: 5.9990 chunk 292 optimal weight: 0.9990 chunk 90 optimal weight: 3.9990 chunk 122 optimal weight: 0.7980 chunk 155 optimal weight: 40.0000 chunk 351 optimal weight: 2.9990 chunk 21 optimal weight: 1.9990 chunk 352 optimal weight: 2.9990 chunk 146 optimal weight: 3.9990 chunk 64 optimal weight: 3.9990 overall best weight: 1.3684 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 519 HIS A 602 GLN ** A 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1289 HIS ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 519 HIS E 602 GLN ** E 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1132 ASN E1134 HIS F 16 ASN ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 470 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 66 GLN ** H 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4208 r_free = 0.4208 target = 0.172862 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3714 r_free = 0.3714 target = 0.135396 restraints weight = 70157.513| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3777 r_free = 0.3777 target = 0.140125 restraints weight = 33627.908| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3817 r_free = 0.3817 target = 0.143172 restraints weight = 19910.556| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.3842 r_free = 0.3842 target = 0.145062 restraints weight = 13645.879| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 44)----------------| | r_work = 0.3859 r_free = 0.3859 target = 0.146330 restraints weight = 10572.879| |-----------------------------------------------------------------------------| r_work (final): 0.3841 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6788 moved from start: 0.3787 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 41108 Z= 0.173 Angle : 0.652 11.060 55692 Z= 0.338 Chirality : 0.046 0.280 6294 Planarity : 0.004 0.049 7182 Dihedral : 5.430 33.054 5462 Min Nonbonded Distance : 2.367 Molprobity Statistics. All-atom Clashscore : 10.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.54 % Favored : 91.46 % Rotamer: Outliers : 2.55 % Allowed : 15.41 % Favored : 82.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.47 (0.12), residues: 5044 helix: -0.74 (0.14), residues: 1378 sheet: -1.39 (0.16), residues: 1082 loop : -2.27 (0.12), residues: 2584 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG E 485 TYR 0.042 0.002 TYR F 726 PHE 0.027 0.002 PHE F1076 TRP 0.035 0.002 TRP A1156 HIS 0.006 0.001 HIS E 73 Details of bonding type rmsd covalent geometry : bond 0.00368 (41104) covalent geometry : angle 0.65105 (55684) SS BOND : bond 0.00610 ( 4) SS BOND : angle 3.00696 ( 8) hydrogen bonds : bond 0.03612 ( 1182) hydrogen bonds : angle 5.44238 ( 3270) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1252 residues out of total 4472 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 114 poor density : 1138 time to evaluate : 1.571 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.5834 (mpt) cc_final: 0.5611 (mpt) REVERT: A 23 LYS cc_start: 0.7632 (OUTLIER) cc_final: 0.7350 (pttt) REVERT: A 31 MET cc_start: 0.5879 (mtm) cc_final: 0.5631 (mtm) REVERT: A 155 MET cc_start: 0.6043 (mmp) cc_final: 0.5648 (mmp) REVERT: A 176 LEU cc_start: 0.8580 (mt) cc_final: 0.8326 (mt) REVERT: A 331 LEU cc_start: 0.8031 (mt) cc_final: 0.7769 (mt) REVERT: A 354 GLU cc_start: 0.8261 (mt-10) cc_final: 0.7931 (pt0) REVERT: A 376 LYS cc_start: 0.8199 (tttt) cc_final: 0.7731 (mttm) REVERT: A 381 LEU cc_start: 0.8228 (mt) cc_final: 0.7633 (tp) REVERT: A 415 MET cc_start: 0.7709 (OUTLIER) cc_final: 0.7207 (tpp) REVERT: A 427 MET cc_start: 0.7685 (mmm) cc_final: 0.7259 (mmm) REVERT: A 450 GLU cc_start: 0.6770 (tp30) cc_final: 0.6224 (tp30) REVERT: A 461 THR cc_start: 0.7505 (m) cc_final: 0.7253 (p) REVERT: A 462 MET cc_start: 0.7137 (mmm) cc_final: 0.6641 (mmm) REVERT: A 466 ILE cc_start: 0.8837 (OUTLIER) cc_final: 0.8603 (mp) REVERT: A 481 ASP cc_start: 0.6045 (m-30) cc_final: 0.4574 (m-30) REVERT: A 484 ARG cc_start: 0.7540 (ttm110) cc_final: 0.6207 (ttm110) REVERT: A 485 ARG cc_start: 0.7924 (mmt90) cc_final: 0.7671 (mtp85) REVERT: A 489 LEU cc_start: 0.8719 (tt) cc_final: 0.8340 (tp) REVERT: A 493 LEU cc_start: 0.8231 (mt) cc_final: 0.7595 (mt) REVERT: A 494 GLU cc_start: 0.6770 (mp0) cc_final: 0.6321 (mp0) REVERT: A 562 SER cc_start: 0.7745 (m) cc_final: 0.7399 (p) REVERT: A 571 MET cc_start: 0.7204 (tpp) cc_final: 0.6284 (tpp) REVERT: A 574 PHE cc_start: 0.7472 (t80) cc_final: 0.7015 (t80) REVERT: A 589 GLU cc_start: 0.7100 (mm-30) cc_final: 0.6708 (mm-30) REVERT: A 594 LEU cc_start: 0.8313 (mt) cc_final: 0.7969 (mt) REVERT: A 598 GLN cc_start: 0.7213 (pp30) cc_final: 0.6860 (pp30) REVERT: A 599 LEU cc_start: 0.7702 (tp) cc_final: 0.7196 (tp) REVERT: A 622 PHE cc_start: 0.7904 (m-80) cc_final: 0.7605 (m-80) REVERT: A 635 LYS cc_start: 0.8406 (mtmt) cc_final: 0.8127 (ttmm) REVERT: A 683 GLN cc_start: 0.8098 (mm-40) cc_final: 0.7703 (mm-40) REVERT: A 724 LYS cc_start: 0.8447 (tttt) cc_final: 0.8120 (ttpt) REVERT: A 733 ASN cc_start: 0.7666 (t0) cc_final: 0.7435 (t0) REVERT: A 743 SER cc_start: 0.8336 (m) cc_final: 0.7780 (t) REVERT: A 755 ARG cc_start: 0.8074 (mtm-85) cc_final: 0.7408 (mtm-85) REVERT: A 760 LYS cc_start: 0.8510 (tttt) cc_final: 0.7939 (tttm) REVERT: A 767 ARG cc_start: 0.7780 (mtm-85) cc_final: 0.7414 (mtp180) REVERT: A 773 GLN cc_start: 0.7672 (tm-30) cc_final: 0.7217 (tp40) REVERT: A 775 ILE cc_start: 0.8635 (tt) cc_final: 0.8352 (mt) REVERT: A 777 LYS cc_start: 0.8360 (mmtt) cc_final: 0.8022 (mmmt) REVERT: A 787 GLN cc_start: 0.7782 (mm-40) cc_final: 0.7517 (mm-40) REVERT: A 789 LEU cc_start: 0.7499 (mp) cc_final: 0.7258 (mt) REVERT: A 804 LYS cc_start: 0.7704 (pttp) cc_final: 0.7152 (pttp) REVERT: A 807 LYS cc_start: 0.7876 (mttt) cc_final: 0.7599 (mttt) REVERT: A 842 ARG cc_start: 0.7239 (mmt90) cc_final: 0.6815 (mmt90) REVERT: A 876 LEU cc_start: 0.7281 (OUTLIER) cc_final: 0.7067 (tp) REVERT: A 1014 GLU cc_start: 0.7105 (mm-30) cc_final: 0.6795 (mm-30) REVERT: A 1039 GLU cc_start: 0.7505 (pt0) cc_final: 0.7272 (pt0) REVERT: A 1052 SER cc_start: 0.8136 (m) cc_final: 0.7720 (p) REVERT: A 1071 PHE cc_start: 0.7920 (m-80) cc_final: 0.7571 (m-80) REVERT: A 1076 ILE cc_start: 0.8703 (OUTLIER) cc_final: 0.8415 (tt) REVERT: A 1107 PHE cc_start: 0.7557 (m-80) cc_final: 0.7120 (m-80) REVERT: A 1166 MET cc_start: 0.7950 (mmm) cc_final: 0.7492 (tpp) REVERT: A 1176 PHE cc_start: 0.7470 (m-80) cc_final: 0.7264 (m-80) REVERT: A 1210 LYS cc_start: 0.6463 (mttt) cc_final: 0.4988 (mmtp) REVERT: A 1219 LEU cc_start: 0.7838 (tp) cc_final: 0.7424 (tp) REVERT: A 1313 LEU cc_start: 0.7867 (tp) cc_final: 0.7608 (mp) REVERT: A 1352 ARG cc_start: 0.7345 (mmt-90) cc_final: 0.7083 (mmt-90) REVERT: A 1362 LYS cc_start: 0.7912 (mttp) cc_final: 0.7608 (mtmt) REVERT: A 1365 TYR cc_start: 0.8478 (m-80) cc_final: 0.8134 (m-80) REVERT: A 1391 ARG cc_start: 0.7079 (ttt180) cc_final: 0.6786 (ttt180) REVERT: A 1392 GLN cc_start: 0.7805 (mm-40) cc_final: 0.7543 (mm-40) REVERT: B 68 ARG cc_start: 0.7754 (ttm110) cc_final: 0.7436 (ttp80) REVERT: B 90 GLU cc_start: 0.7286 (tt0) cc_final: 0.6804 (pt0) REVERT: B 131 ILE cc_start: 0.8084 (mt) cc_final: 0.7857 (mm) REVERT: B 157 ILE cc_start: 0.8187 (mt) cc_final: 0.7985 (mm) REVERT: B 166 ASP cc_start: 0.7732 (t0) cc_final: 0.7491 (t0) REVERT: B 194 GLU cc_start: 0.7014 (tt0) cc_final: 0.6444 (tm-30) REVERT: B 195 VAL cc_start: 0.8260 (t) cc_final: 0.7503 (m) REVERT: B 234 GLN cc_start: 0.7355 (tp40) cc_final: 0.6657 (tp40) REVERT: B 235 GLU cc_start: 0.7207 (mm-30) cc_final: 0.6982 (mm-30) REVERT: B 246 LEU cc_start: 0.8115 (tp) cc_final: 0.7913 (tt) REVERT: B 248 ILE cc_start: 0.7809 (pt) cc_final: 0.7585 (mm) REVERT: B 257 THR cc_start: 0.8128 (p) cc_final: 0.7624 (t) REVERT: B 276 MET cc_start: 0.7737 (mtp) cc_final: 0.7402 (mtp) REVERT: B 279 ARG cc_start: 0.7896 (mtm-85) cc_final: 0.7468 (mtm-85) REVERT: B 283 LEU cc_start: 0.8135 (tp) cc_final: 0.7719 (tt) REVERT: B 291 MET cc_start: 0.5156 (mtt) cc_final: 0.4835 (tmm) REVERT: B 301 ARG cc_start: 0.7296 (mtt180) cc_final: 0.6726 (mtm-85) REVERT: B 312 GLU cc_start: 0.6778 (mp0) cc_final: 0.6466 (mp0) REVERT: B 319 ASN cc_start: 0.7937 (m-40) cc_final: 0.7629 (t0) REVERT: B 326 SER cc_start: 0.8280 (t) cc_final: 0.7761 (p) REVERT: B 328 LEU cc_start: 0.7687 (mt) cc_final: 0.7424 (mt) REVERT: B 370 GLN cc_start: 0.7135 (pm20) cc_final: 0.6822 (pm20) REVERT: B 425 LEU cc_start: 0.5570 (OUTLIER) cc_final: 0.4667 (tp) REVERT: B 437 MET cc_start: 0.2839 (mmt) cc_final: 0.1126 (ppp) REVERT: B 534 MET cc_start: 0.4327 (mmp) cc_final: 0.3783 (mmp) REVERT: B 727 GLN cc_start: 0.8415 (mm-40) cc_final: 0.8085 (mm110) REVERT: B 739 ARG cc_start: 0.7690 (ttp-110) cc_final: 0.7106 (ptm-80) REVERT: B 740 ILE cc_start: 0.8325 (mm) cc_final: 0.8112 (mm) REVERT: B 752 LEU cc_start: 0.8382 (mp) cc_final: 0.8096 (mp) REVERT: B 766 SER cc_start: 0.8875 (t) cc_final: 0.8583 (p) REVERT: B 784 GLU cc_start: 0.7775 (mm-30) cc_final: 0.7427 (mp0) REVERT: B 790 ASN cc_start: 0.7678 (p0) cc_final: 0.7284 (p0) REVERT: B 792 LEU cc_start: 0.8556 (mt) cc_final: 0.7938 (mt) REVERT: B 800 GLU cc_start: 0.7768 (tt0) cc_final: 0.7477 (tt0) REVERT: B 808 LEU cc_start: 0.8265 (mt) cc_final: 0.7801 (mt) REVERT: B 811 GLU cc_start: 0.7231 (tt0) cc_final: 0.6954 (tt0) REVERT: B 812 TYR cc_start: 0.7194 (m-10) cc_final: 0.6952 (m-10) REVERT: B 817 VAL cc_start: 0.8764 (t) cc_final: 0.8264 (m) REVERT: B 824 ASP cc_start: 0.8070 (t0) cc_final: 0.7827 (t0) REVERT: B 828 TYR cc_start: 0.7752 (m-80) cc_final: 0.7346 (m-80) REVERT: B 831 VAL cc_start: 0.8463 (t) cc_final: 0.8065 (p) REVERT: B 835 MET cc_start: 0.7492 (mmt) cc_final: 0.7212 (mmp) REVERT: B 845 GLN cc_start: 0.7632 (tp40) cc_final: 0.7249 (mm-40) REVERT: B 864 LYS cc_start: 0.8386 (tttp) cc_final: 0.7698 (ttmm) REVERT: B 872 SER cc_start: 0.8825 (t) cc_final: 0.8305 (m) REVERT: B 879 LYS cc_start: 0.7172 (mmtm) cc_final: 0.6702 (mmtm) REVERT: B 891 TYR cc_start: 0.7863 (m-10) cc_final: 0.7203 (m-10) REVERT: B 897 LYS cc_start: 0.8429 (mtmt) cc_final: 0.7983 (mtmt) REVERT: B 899 LEU cc_start: 0.7780 (mt) cc_final: 0.7367 (mt) REVERT: B 915 LYS cc_start: 0.8091 (mmtt) cc_final: 0.7551 (mmmt) REVERT: B 917 LYS cc_start: 0.8000 (ttpp) cc_final: 0.7575 (ttpp) REVERT: B 958 GLU cc_start: 0.7509 (tp30) cc_final: 0.7176 (tp30) REVERT: B 989 ARG cc_start: 0.7424 (ptm160) cc_final: 0.6928 (mtt90) REVERT: B 1048 TYR cc_start: 0.8417 (t80) cc_final: 0.8173 (t80) REVERT: B 1063 LYS cc_start: 0.8566 (mmtt) cc_final: 0.8231 (mmtt) REVERT: B 1067 LYS cc_start: 0.8524 (mttt) cc_final: 0.8169 (mtpp) REVERT: B 1122 ARG cc_start: 0.5719 (tpt170) cc_final: 0.5510 (tpm170) REVERT: B 1127 ASP cc_start: 0.7667 (OUTLIER) cc_final: 0.7345 (t0) REVERT: B 1134 GLU cc_start: 0.7617 (pp20) cc_final: 0.7264 (pp20) REVERT: B 1138 ARG cc_start: 0.7877 (ttm-80) cc_final: 0.7626 (ttm110) REVERT: C 2 GLU cc_start: 0.6435 (tt0) cc_final: 0.6041 (tt0) REVERT: C 8 GLN cc_start: 0.7538 (mt0) cc_final: 0.7250 (mt0) REVERT: C 19 THR cc_start: 0.8983 (m) cc_final: 0.8685 (p) REVERT: C 20 LEU cc_start: 0.8661 (mt) cc_final: 0.8279 (mt) REVERT: D 157 HIS cc_start: 0.4330 (m-70) cc_final: 0.3984 (m-70) REVERT: D 265 ILE cc_start: 0.5072 (OUTLIER) cc_final: 0.4768 (pt) REVERT: E 1 MET cc_start: 0.6198 (mpt) cc_final: 0.5963 (mpt) REVERT: E 23 LYS cc_start: 0.7450 (OUTLIER) cc_final: 0.6948 (pttp) REVERT: E 31 MET cc_start: 0.5665 (mpp) cc_final: 0.5255 (mpp) REVERT: E 55 ASP cc_start: 0.7477 (OUTLIER) cc_final: 0.7197 (p0) REVERT: E 94 MET cc_start: 0.5469 (tpp) cc_final: 0.5233 (tpt) REVERT: E 98 GLU cc_start: 0.7778 (mt-10) cc_final: 0.7395 (mt-10) REVERT: E 113 MET cc_start: 0.6465 (ttp) cc_final: 0.6224 (ttp) REVERT: E 168 ASN cc_start: 0.8717 (m-40) cc_final: 0.8234 (m-40) REVERT: E 176 LEU cc_start: 0.8660 (mt) cc_final: 0.8449 (mt) REVERT: E 177 ARG cc_start: 0.7929 (mmt90) cc_final: 0.7523 (ttm-80) REVERT: E 328 ARG cc_start: 0.8085 (ttm170) cc_final: 0.7360 (ttm-80) REVERT: E 331 LEU cc_start: 0.8128 (mt) cc_final: 0.7897 (mt) REVERT: E 369 LEU cc_start: 0.8015 (tp) cc_final: 0.7171 (tp) REVERT: E 376 LYS cc_start: 0.8291 (tttt) cc_final: 0.7900 (mttp) REVERT: E 390 GLU cc_start: 0.7925 (OUTLIER) cc_final: 0.7513 (mm-30) REVERT: E 415 MET cc_start: 0.7581 (OUTLIER) cc_final: 0.7304 (tpp) REVERT: E 427 MET cc_start: 0.7911 (mmm) cc_final: 0.7488 (mmm) REVERT: E 450 GLU cc_start: 0.7036 (tp30) cc_final: 0.6410 (tp30) REVERT: E 484 ARG cc_start: 0.7546 (ttm110) cc_final: 0.6949 (ttm110) REVERT: E 489 LEU cc_start: 0.8753 (tt) cc_final: 0.8506 (tp) REVERT: E 493 LEU cc_start: 0.8150 (mt) cc_final: 0.7652 (mt) REVERT: E 494 GLU cc_start: 0.6706 (mp0) cc_final: 0.6381 (mp0) REVERT: E 525 ARG cc_start: 0.7289 (ttt180) cc_final: 0.6925 (ttt90) REVERT: E 535 LYS cc_start: 0.7953 (tptt) cc_final: 0.7699 (tppt) REVERT: E 562 SER cc_start: 0.7630 (m) cc_final: 0.7325 (p) REVERT: E 571 MET cc_start: 0.7211 (tpp) cc_final: 0.6309 (tpp) REVERT: E 589 GLU cc_start: 0.7101 (mm-30) cc_final: 0.6714 (mm-30) REVERT: E 594 LEU cc_start: 0.8124 (mt) cc_final: 0.7780 (mt) REVERT: E 621 ARG cc_start: 0.7531 (ttt-90) cc_final: 0.6939 (mtp85) REVERT: E 622 PHE cc_start: 0.7881 (m-80) cc_final: 0.7490 (m-10) REVERT: E 676 GLU cc_start: 0.8119 (tt0) cc_final: 0.7840 (tt0) REVERT: E 679 LYS cc_start: 0.8614 (mtmt) cc_final: 0.8236 (mtpp) REVERT: E 733 ASN cc_start: 0.7776 (t0) cc_final: 0.7415 (t0) REVERT: E 755 ARG cc_start: 0.8040 (mtm-85) cc_final: 0.7301 (mtm-85) REVERT: E 760 LYS cc_start: 0.8409 (tttt) cc_final: 0.7720 (tttm) REVERT: E 767 ARG cc_start: 0.7842 (mtm-85) cc_final: 0.7529 (mtp180) REVERT: E 773 GLN cc_start: 0.7489 (tm-30) cc_final: 0.6990 (tp40) REVERT: E 777 LYS cc_start: 0.8367 (mmtt) cc_final: 0.8049 (mmmt) REVERT: E 787 GLN cc_start: 0.7856 (mm-40) cc_final: 0.7577 (mm-40) REVERT: E 808 TYR cc_start: 0.8031 (m-80) cc_final: 0.7359 (m-80) REVERT: E 811 GLU cc_start: 0.7722 (tt0) cc_final: 0.7382 (tp30) REVERT: E 813 ILE cc_start: 0.8662 (mt) cc_final: 0.8448 (tt) REVERT: E 1014 GLU cc_start: 0.7095 (mm-30) cc_final: 0.6826 (mm-30) REVERT: E 1052 SER cc_start: 0.8165 (m) cc_final: 0.7676 (p) REVERT: E 1056 ARG cc_start: 0.8121 (ttm-80) cc_final: 0.7595 (tpp80) REVERT: E 1076 ILE cc_start: 0.8677 (OUTLIER) cc_final: 0.8296 (tt) REVERT: E 1131 TYR cc_start: 0.6822 (m-80) cc_final: 0.6619 (m-80) REVERT: E 1183 GLU cc_start: 0.6827 (tt0) cc_final: 0.6563 (tt0) REVERT: E 1210 LYS cc_start: 0.6954 (mttt) cc_final: 0.6494 (mttp) REVERT: E 1219 LEU cc_start: 0.7955 (tp) cc_final: 0.7519 (tp) REVERT: E 1271 LEU cc_start: 0.8135 (mt) cc_final: 0.7891 (mt) REVERT: E 1352 ARG cc_start: 0.7325 (mmt-90) cc_final: 0.7089 (mmt-90) REVERT: E 1362 LYS cc_start: 0.8082 (mttp) cc_final: 0.7794 (mtmt) REVERT: E 1391 ARG cc_start: 0.6975 (ttt180) cc_final: 0.6624 (ttt180) REVERT: F 1 MET cc_start: 0.6256 (ptp) cc_final: 0.5287 (ptp) REVERT: F 16 ASN cc_start: 0.7144 (OUTLIER) cc_final: 0.6622 (p0) REVERT: F 42 TYR cc_start: 0.7674 (m-10) cc_final: 0.6811 (m-80) REVERT: F 64 MET cc_start: 0.7603 (ttp) cc_final: 0.7342 (ttm) REVERT: F 68 ARG cc_start: 0.7897 (ttm110) cc_final: 0.7615 (ttp80) REVERT: F 70 LYS cc_start: 0.7985 (tttt) cc_final: 0.7695 (tttt) REVERT: F 90 GLU cc_start: 0.7404 (tt0) cc_final: 0.6936 (tt0) REVERT: F 101 ILE cc_start: 0.8112 (mt) cc_final: 0.7876 (pt) REVERT: F 125 ASP cc_start: 0.7690 (t0) cc_final: 0.7372 (t0) REVERT: F 184 ASP cc_start: 0.4873 (OUTLIER) cc_final: 0.4533 (m-30) REVERT: F 194 GLU cc_start: 0.7069 (tt0) cc_final: 0.6477 (tm-30) REVERT: F 195 VAL cc_start: 0.8307 (t) cc_final: 0.7595 (m) REVERT: F 219 VAL cc_start: 0.8056 (t) cc_final: 0.7708 (m) REVERT: F 234 GLN cc_start: 0.7369 (tp40) cc_final: 0.6465 (tp40) REVERT: F 257 THR cc_start: 0.7930 (OUTLIER) cc_final: 0.7674 (t) REVERT: F 260 CYS cc_start: 0.7338 (p) cc_final: 0.7115 (p) REVERT: F 262 ASN cc_start: 0.7728 (p0) cc_final: 0.7425 (t0) REVERT: F 276 MET cc_start: 0.7439 (mtp) cc_final: 0.7096 (mtp) REVERT: F 283 LEU cc_start: 0.8341 (tp) cc_final: 0.7957 (tt) REVERT: F 284 LEU cc_start: 0.8165 (mp) cc_final: 0.7767 (mt) REVERT: F 294 THR cc_start: 0.7420 (m) cc_final: 0.7046 (p) REVERT: F 298 LYS cc_start: 0.8350 (tttt) cc_final: 0.7826 (ttmm) REVERT: F 301 ARG cc_start: 0.7255 (mtt180) cc_final: 0.6751 (mtm-85) REVERT: F 303 GLU cc_start: 0.6930 (mp0) cc_final: 0.6541 (mp0) REVERT: F 312 GLU cc_start: 0.7098 (mp0) cc_final: 0.6653 (mp0) REVERT: F 328 LEU cc_start: 0.7791 (mt) cc_final: 0.7466 (mt) REVERT: F 437 MET cc_start: 0.3462 (mtp) cc_final: 0.2942 (ppp) REVERT: F 581 MET cc_start: 0.2639 (tpp) cc_final: 0.1966 (tpp) REVERT: F 723 LYS cc_start: 0.7587 (mttp) cc_final: 0.7340 (mttp) REVERT: F 735 VAL cc_start: 0.8031 (t) cc_final: 0.7830 (m) REVERT: F 738 SER cc_start: 0.8393 (t) cc_final: 0.8164 (p) REVERT: F 739 ARG cc_start: 0.7764 (ttp80) cc_final: 0.7375 (ttp-110) REVERT: F 761 LEU cc_start: 0.8452 (mt) cc_final: 0.8119 (mm) REVERT: F 784 GLU cc_start: 0.7825 (mm-30) cc_final: 0.7315 (mp0) REVERT: F 790 ASN cc_start: 0.7529 (p0) cc_final: 0.7259 (p0) REVERT: F 792 LEU cc_start: 0.8532 (mt) cc_final: 0.7990 (mt) REVERT: F 795 ASP cc_start: 0.7872 (t0) cc_final: 0.7224 (t70) REVERT: F 800 GLU cc_start: 0.7780 (tt0) cc_final: 0.7413 (tt0) REVERT: F 808 LEU cc_start: 0.8056 (mt) cc_final: 0.7742 (mt) REVERT: F 812 TYR cc_start: 0.6850 (m-10) cc_final: 0.6566 (m-10) REVERT: F 817 VAL cc_start: 0.8820 (t) cc_final: 0.8382 (m) REVERT: F 824 ASP cc_start: 0.8180 (t0) cc_final: 0.7951 (t0) REVERT: F 831 VAL cc_start: 0.8589 (t) cc_final: 0.8330 (p) REVERT: F 835 MET cc_start: 0.7776 (mmt) cc_final: 0.7508 (mmt) REVERT: F 844 LYS cc_start: 0.8169 (mttt) cc_final: 0.7935 (mttt) REVERT: F 855 ASP cc_start: 0.7755 (m-30) cc_final: 0.7477 (t0) REVERT: F 857 LYS cc_start: 0.8587 (tttt) cc_final: 0.8300 (tttt) REVERT: F 864 LYS cc_start: 0.8367 (tttp) cc_final: 0.7579 (tttp) REVERT: F 872 SER cc_start: 0.8801 (t) cc_final: 0.8265 (p) REVERT: F 879 LYS cc_start: 0.7088 (mmtm) cc_final: 0.6646 (mmtm) REVERT: F 884 ILE cc_start: 0.8021 (mt) cc_final: 0.7562 (pt) REVERT: F 891 TYR cc_start: 0.7958 (m-10) cc_final: 0.7104 (m-10) REVERT: F 897 LYS cc_start: 0.8457 (mtmt) cc_final: 0.8135 (mtmt) REVERT: F 902 GLU cc_start: 0.7568 (tp30) cc_final: 0.7276 (tp30) REVERT: F 939 GLU cc_start: 0.7948 (mp0) cc_final: 0.7703 (mp0) REVERT: F 943 GLU cc_start: 0.6971 (tm-30) cc_final: 0.6611 (tm-30) REVERT: F 987 GLU cc_start: 0.6935 (tt0) cc_final: 0.6730 (mt-10) REVERT: F 995 VAL cc_start: 0.8135 (OUTLIER) cc_final: 0.7855 (p) REVERT: F 1033 VAL cc_start: 0.8202 (m) cc_final: 0.7971 (p) REVERT: F 1048 TYR cc_start: 0.8404 (t80) cc_final: 0.8052 (t80) REVERT: F 1057 ARG cc_start: 0.7895 (mmt90) cc_final: 0.7509 (mmt90) REVERT: F 1063 LYS cc_start: 0.8396 (mmtt) cc_final: 0.8048 (mmtt) REVERT: F 1067 LYS cc_start: 0.8610 (mttt) cc_final: 0.8082 (mtpp) REVERT: F 1095 GLU cc_start: 0.7908 (mt-10) cc_final: 0.7364 (mm-30) REVERT: F 1106 GLN cc_start: 0.8229 (pt0) cc_final: 0.7641 (pp30) REVERT: F 1137 THR cc_start: 0.8353 (t) cc_final: 0.8005 (t) REVERT: G 19 THR cc_start: 0.8931 (m) cc_final: 0.8695 (p) REVERT: G 36 ARG cc_start: 0.7697 (mtm180) cc_final: 0.7356 (mtm180) REVERT: H 240 SER cc_start: 0.8026 (t) cc_final: 0.7477 (p) REVERT: H 244 GLN cc_start: 0.7306 (mm110) cc_final: 0.7072 (mm-40) REVERT: H 265 ILE cc_start: 0.5096 (OUTLIER) cc_final: 0.4764 (pt) outliers start: 114 outliers final: 68 residues processed: 1185 average time/residue: 0.2618 time to fit residues: 496.1468 Evaluate side-chains 1193 residues out of total 4472 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 86 poor density : 1107 time to evaluate : 1.417 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 LYS Chi-restraints excluded: chain A residue 32 VAL Chi-restraints excluded: chain A residue 70 MET Chi-restraints excluded: chain A residue 101 LEU Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 415 MET Chi-restraints excluded: chain A residue 432 MET Chi-restraints excluded: chain A residue 465 SER Chi-restraints excluded: chain A residue 466 ILE Chi-restraints excluded: chain A residue 546 THR Chi-restraints excluded: chain A residue 585 TRP Chi-restraints excluded: chain A residue 612 THR Chi-restraints excluded: chain A residue 617 ASN Chi-restraints excluded: chain A residue 731 SER Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 1026 CYS Chi-restraints excluded: chain A residue 1076 ILE Chi-restraints excluded: chain A residue 1085 VAL Chi-restraints excluded: chain A residue 1135 ASN Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain A residue 1153 SER Chi-restraints excluded: chain A residue 1212 LEU Chi-restraints excluded: chain A residue 1246 VAL Chi-restraints excluded: chain A residue 1294 LEU Chi-restraints excluded: chain B residue 57 MET Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 179 CYS Chi-restraints excluded: chain B residue 313 CYS Chi-restraints excluded: chain B residue 425 LEU Chi-restraints excluded: chain B residue 659 ILE Chi-restraints excluded: chain B residue 814 LEU Chi-restraints excluded: chain B residue 873 MET Chi-restraints excluded: chain B residue 884 ILE Chi-restraints excluded: chain B residue 894 THR Chi-restraints excluded: chain B residue 995 VAL Chi-restraints excluded: chain B residue 1006 VAL Chi-restraints excluded: chain B residue 1089 ILE Chi-restraints excluded: chain B residue 1127 ASP Chi-restraints excluded: chain C residue 3 GLN Chi-restraints excluded: chain D residue 242 LEU Chi-restraints excluded: chain D residue 265 ILE Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 23 LYS Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 55 ASP Chi-restraints excluded: chain E residue 362 LEU Chi-restraints excluded: chain E residue 390 GLU Chi-restraints excluded: chain E residue 394 HIS Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 415 MET Chi-restraints excluded: chain E residue 432 MET Chi-restraints excluded: chain E residue 437 VAL Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 585 TRP Chi-restraints excluded: chain E residue 612 THR Chi-restraints excluded: chain E residue 1026 CYS Chi-restraints excluded: chain E residue 1076 ILE Chi-restraints excluded: chain E residue 1085 VAL Chi-restraints excluded: chain E residue 1117 LEU Chi-restraints excluded: chain E residue 1212 LEU Chi-restraints excluded: chain F residue 16 ASN Chi-restraints excluded: chain F residue 27 GLU Chi-restraints excluded: chain F residue 45 THR Chi-restraints excluded: chain F residue 184 ASP Chi-restraints excluded: chain F residue 198 ARG Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 315 THR Chi-restraints excluded: chain F residue 336 LEU Chi-restraints excluded: chain F residue 354 THR Chi-restraints excluded: chain F residue 363 CYS Chi-restraints excluded: chain F residue 659 ILE Chi-restraints excluded: chain F residue 728 GLU Chi-restraints excluded: chain F residue 797 HIS Chi-restraints excluded: chain F residue 894 THR Chi-restraints excluded: chain F residue 929 SER Chi-restraints excluded: chain F residue 954 MET Chi-restraints excluded: chain F residue 995 VAL Chi-restraints excluded: chain F residue 1006 VAL Chi-restraints excluded: chain G residue 3 GLN Chi-restraints excluded: chain G residue 66 GLN Chi-restraints excluded: chain H residue 157 HIS Chi-restraints excluded: chain H residue 242 LEU Chi-restraints excluded: chain H residue 265 ILE Chi-restraints excluded: chain H residue 283 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 506 random chunks: chunk 41 optimal weight: 5.9990 chunk 479 optimal weight: 0.6980 chunk 453 optimal weight: 0.9990 chunk 159 optimal weight: 2.9990 chunk 66 optimal weight: 4.9990 chunk 193 optimal weight: 0.7980 chunk 494 optimal weight: 1.9990 chunk 99 optimal weight: 2.9990 chunk 449 optimal weight: 0.8980 chunk 85 optimal weight: 0.4980 chunk 211 optimal weight: 0.6980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 519 HIS A 602 GLN ** A 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1132 ASN A1289 HIS ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 711 HIS D 259 GLN E 519 HIS ** E 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 240 HIS ** H 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4225 r_free = 0.4225 target = 0.174211 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3735 r_free = 0.3735 target = 0.136760 restraints weight = 70143.119| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3798 r_free = 0.3798 target = 0.141504 restraints weight = 33644.170| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3838 r_free = 0.3838 target = 0.144558 restraints weight = 19933.373| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3863 r_free = 0.3863 target = 0.146510 restraints weight = 13611.007| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.3880 r_free = 0.3880 target = 0.147771 restraints weight = 10499.204| |-----------------------------------------------------------------------------| r_work (final): 0.3862 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6759 moved from start: 0.3930 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 41108 Z= 0.125 Angle : 0.643 11.364 55692 Z= 0.329 Chirality : 0.045 0.275 6294 Planarity : 0.004 0.053 7182 Dihedral : 5.260 27.257 5460 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 10.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.99 % Favored : 92.01 % Rotamer: Outliers : 1.99 % Allowed : 16.50 % Favored : 81.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.35 (0.12), residues: 5044 helix: -0.60 (0.14), residues: 1384 sheet: -1.33 (0.16), residues: 1066 loop : -2.22 (0.12), residues: 2594 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG E 485 TYR 0.038 0.001 TYR F 726 PHE 0.031 0.001 PHE F1076 TRP 0.032 0.002 TRP D 137 HIS 0.010 0.001 HIS E1134 Details of bonding type rmsd covalent geometry : bond 0.00279 (41104) covalent geometry : angle 0.64211 (55684) SS BOND : bond 0.00464 ( 4) SS BOND : angle 2.03759 ( 8) hydrogen bonds : bond 0.03308 ( 1182) hydrogen bonds : angle 5.31825 ( 3270) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1212 residues out of total 4472 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 89 poor density : 1123 time to evaluate : 1.506 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.5831 (mpt) cc_final: 0.5589 (mpt) REVERT: A 23 LYS cc_start: 0.7593 (OUTLIER) cc_final: 0.7313 (pttt) REVERT: A 31 MET cc_start: 0.5868 (mtm) cc_final: 0.5628 (mtm) REVERT: A 155 MET cc_start: 0.6065 (mmp) cc_final: 0.5460 (mmp) REVERT: A 176 LEU cc_start: 0.8571 (mt) cc_final: 0.8321 (mt) REVERT: A 331 LEU cc_start: 0.8015 (mt) cc_final: 0.7765 (mt) REVERT: A 354 GLU cc_start: 0.8242 (mt-10) cc_final: 0.7917 (pt0) REVERT: A 376 LYS cc_start: 0.8159 (tttt) cc_final: 0.7690 (mttm) REVERT: A 381 LEU cc_start: 0.8205 (mt) cc_final: 0.7673 (tp) REVERT: A 415 MET cc_start: 0.7662 (mtm) cc_final: 0.7169 (tpp) REVERT: A 427 MET cc_start: 0.7604 (mmm) cc_final: 0.7199 (mmm) REVERT: A 447 TRP cc_start: 0.7692 (t60) cc_final: 0.7405 (t-100) REVERT: A 450 GLU cc_start: 0.6770 (tp30) cc_final: 0.6078 (tp30) REVERT: A 462 MET cc_start: 0.7136 (mmm) cc_final: 0.6680 (mmm) REVERT: A 466 ILE cc_start: 0.8836 (OUTLIER) cc_final: 0.8602 (mp) REVERT: A 485 ARG cc_start: 0.7892 (mmt90) cc_final: 0.7660 (mtp85) REVERT: A 489 LEU cc_start: 0.8714 (tt) cc_final: 0.8376 (tp) REVERT: A 493 LEU cc_start: 0.8190 (mt) cc_final: 0.7767 (mt) REVERT: A 562 SER cc_start: 0.7634 (m) cc_final: 0.7340 (p) REVERT: A 571 MET cc_start: 0.7179 (tpp) cc_final: 0.6244 (tpp) REVERT: A 574 PHE cc_start: 0.7449 (t80) cc_final: 0.6987 (t80) REVERT: A 582 GLN cc_start: 0.8048 (mm-40) cc_final: 0.7740 (mp10) REVERT: A 589 GLU cc_start: 0.7093 (mm-30) cc_final: 0.6674 (mm-30) REVERT: A 594 LEU cc_start: 0.8316 (mt) cc_final: 0.7981 (mt) REVERT: A 598 GLN cc_start: 0.7100 (pp30) cc_final: 0.6785 (pp30) REVERT: A 599 LEU cc_start: 0.7681 (tp) cc_final: 0.7197 (tp) REVERT: A 622 PHE cc_start: 0.7906 (m-80) cc_final: 0.7602 (m-80) REVERT: A 635 LYS cc_start: 0.8388 (mtmt) cc_final: 0.8086 (ttmm) REVERT: A 638 LEU cc_start: 0.8276 (mt) cc_final: 0.8069 (mt) REVERT: A 679 LYS cc_start: 0.8579 (mtmt) cc_final: 0.8241 (mttt) REVERT: A 683 GLN cc_start: 0.8060 (mm-40) cc_final: 0.7683 (mm-40) REVERT: A 724 LYS cc_start: 0.8433 (tttt) cc_final: 0.8109 (ttpt) REVERT: A 733 ASN cc_start: 0.7631 (t0) cc_final: 0.7323 (t0) REVERT: A 743 SER cc_start: 0.8327 (m) cc_final: 0.7659 (t) REVERT: A 745 LYS cc_start: 0.7999 (mmtt) cc_final: 0.7758 (mmtt) REVERT: A 755 ARG cc_start: 0.8087 (mtm-85) cc_final: 0.7399 (mtm-85) REVERT: A 760 LYS cc_start: 0.8463 (tttt) cc_final: 0.7928 (tttm) REVERT: A 767 ARG cc_start: 0.7787 (mtm-85) cc_final: 0.7495 (mtp180) REVERT: A 773 GLN cc_start: 0.7626 (tm-30) cc_final: 0.7117 (tp40) REVERT: A 775 ILE cc_start: 0.8606 (tt) cc_final: 0.8318 (mt) REVERT: A 777 LYS cc_start: 0.8307 (mmtt) cc_final: 0.7914 (mmmt) REVERT: A 787 GLN cc_start: 0.7726 (mm-40) cc_final: 0.7468 (mm-40) REVERT: A 789 LEU cc_start: 0.7545 (mp) cc_final: 0.7306 (mt) REVERT: A 804 LYS cc_start: 0.7686 (pttp) cc_final: 0.7185 (pttp) REVERT: A 807 LYS cc_start: 0.7863 (mttt) cc_final: 0.7577 (mttt) REVERT: A 842 ARG cc_start: 0.7203 (mmt90) cc_final: 0.6775 (mmt90) REVERT: A 863 LEU cc_start: 0.7671 (mt) cc_final: 0.7425 (mt) REVERT: A 876 LEU cc_start: 0.7249 (OUTLIER) cc_final: 0.7029 (tp) REVERT: A 1014 GLU cc_start: 0.7084 (mm-30) cc_final: 0.6770 (mm-30) REVERT: A 1029 PHE cc_start: 0.7393 (m-80) cc_final: 0.7172 (m-80) REVERT: A 1039 GLU cc_start: 0.7505 (pt0) cc_final: 0.7298 (pt0) REVERT: A 1052 SER cc_start: 0.8108 (m) cc_final: 0.7680 (p) REVERT: A 1071 PHE cc_start: 0.7894 (m-80) cc_final: 0.7568 (m-80) REVERT: A 1076 ILE cc_start: 0.8680 (OUTLIER) cc_final: 0.8396 (tt) REVERT: A 1107 PHE cc_start: 0.7577 (m-80) cc_final: 0.7100 (m-80) REVERT: A 1166 MET cc_start: 0.7925 (mmm) cc_final: 0.7524 (tpp) REVERT: A 1176 PHE cc_start: 0.7467 (m-80) cc_final: 0.7252 (m-80) REVERT: A 1191 ARG cc_start: 0.7949 (mtt-85) cc_final: 0.7668 (mtt180) REVERT: A 1210 LYS cc_start: 0.6401 (mttt) cc_final: 0.5566 (mttt) REVERT: A 1219 LEU cc_start: 0.7728 (tp) cc_final: 0.7314 (tp) REVERT: A 1313 LEU cc_start: 0.7866 (tp) cc_final: 0.7599 (mp) REVERT: A 1352 ARG cc_start: 0.7315 (mmt-90) cc_final: 0.7064 (mmt-90) REVERT: A 1362 LYS cc_start: 0.7911 (mttp) cc_final: 0.7567 (mttt) REVERT: A 1365 TYR cc_start: 0.8446 (m-80) cc_final: 0.8099 (m-80) REVERT: A 1380 MET cc_start: 0.6233 (ptp) cc_final: 0.4932 (ptp) REVERT: A 1391 ARG cc_start: 0.7055 (ttt180) cc_final: 0.6817 (ttt180) REVERT: B 40 GLU cc_start: 0.6940 (mt-10) cc_final: 0.6580 (mp0) REVERT: B 64 MET cc_start: 0.7502 (ttp) cc_final: 0.7235 (ttm) REVERT: B 68 ARG cc_start: 0.7727 (ttm110) cc_final: 0.7400 (ttp80) REVERT: B 90 GLU cc_start: 0.7280 (tt0) cc_final: 0.6788 (pt0) REVERT: B 131 ILE cc_start: 0.8102 (mt) cc_final: 0.7874 (mm) REVERT: B 141 LYS cc_start: 0.7421 (tppt) cc_final: 0.6927 (tppt) REVERT: B 157 ILE cc_start: 0.8180 (mt) cc_final: 0.7964 (mm) REVERT: B 163 HIS cc_start: 0.7334 (t-90) cc_final: 0.7125 (t-90) REVERT: B 166 ASP cc_start: 0.7669 (t0) cc_final: 0.7454 (t0) REVERT: B 194 GLU cc_start: 0.6962 (tt0) cc_final: 0.6401 (tm-30) REVERT: B 195 VAL cc_start: 0.8227 (t) cc_final: 0.7454 (m) REVERT: B 234 GLN cc_start: 0.7295 (tp40) cc_final: 0.6610 (tp40) REVERT: B 246 LEU cc_start: 0.8086 (tp) cc_final: 0.7854 (tt) REVERT: B 248 ILE cc_start: 0.7730 (pt) cc_final: 0.7494 (mm) REVERT: B 257 THR cc_start: 0.8096 (p) cc_final: 0.7593 (t) REVERT: B 276 MET cc_start: 0.7708 (mtp) cc_final: 0.7270 (mtp) REVERT: B 283 LEU cc_start: 0.8146 (tp) cc_final: 0.7742 (tt) REVERT: B 291 MET cc_start: 0.5132 (mtt) cc_final: 0.4796 (tmm) REVERT: B 301 ARG cc_start: 0.7310 (mtt180) cc_final: 0.6720 (mtm-85) REVERT: B 312 GLU cc_start: 0.6785 (mp0) cc_final: 0.6476 (mp0) REVERT: B 319 ASN cc_start: 0.7952 (m-40) cc_final: 0.7625 (t0) REVERT: B 328 LEU cc_start: 0.7716 (mt) cc_final: 0.7402 (mt) REVERT: B 348 VAL cc_start: 0.7567 (m) cc_final: 0.7347 (p) REVERT: B 425 LEU cc_start: 0.5560 (OUTLIER) cc_final: 0.4698 (tp) REVERT: B 437 MET cc_start: 0.2816 (mmt) cc_final: 0.1122 (ppp) REVERT: B 534 MET cc_start: 0.4176 (mmp) cc_final: 0.3697 (mmp) REVERT: B 727 GLN cc_start: 0.8370 (mm-40) cc_final: 0.8053 (mm110) REVERT: B 739 ARG cc_start: 0.7688 (ttp-110) cc_final: 0.7189 (ptm-80) REVERT: B 740 ILE cc_start: 0.8354 (mm) cc_final: 0.8116 (mm) REVERT: B 752 LEU cc_start: 0.8351 (mp) cc_final: 0.8051 (mp) REVERT: B 766 SER cc_start: 0.8868 (t) cc_final: 0.8584 (p) REVERT: B 784 GLU cc_start: 0.7752 (mm-30) cc_final: 0.7354 (mp0) REVERT: B 790 ASN cc_start: 0.7691 (p0) cc_final: 0.7339 (p0) REVERT: B 792 LEU cc_start: 0.8502 (mt) cc_final: 0.7928 (mt) REVERT: B 800 GLU cc_start: 0.7773 (tt0) cc_final: 0.7454 (tt0) REVERT: B 808 LEU cc_start: 0.8243 (mt) cc_final: 0.7783 (mt) REVERT: B 811 GLU cc_start: 0.7245 (tt0) cc_final: 0.6961 (tt0) REVERT: B 812 TYR cc_start: 0.7199 (m-10) cc_final: 0.6985 (m-10) REVERT: B 817 VAL cc_start: 0.8745 (t) cc_final: 0.8232 (m) REVERT: B 831 VAL cc_start: 0.8420 (t) cc_final: 0.8017 (p) REVERT: B 835 MET cc_start: 0.7478 (mmt) cc_final: 0.7258 (mmp) REVERT: B 845 GLN cc_start: 0.7617 (OUTLIER) cc_final: 0.7202 (mm-40) REVERT: B 864 LYS cc_start: 0.8381 (tttp) cc_final: 0.7749 (ttmm) REVERT: B 872 SER cc_start: 0.8805 (t) cc_final: 0.8289 (m) REVERT: B 879 LYS cc_start: 0.7136 (mmtm) cc_final: 0.6667 (mmtm) REVERT: B 891 TYR cc_start: 0.7827 (m-10) cc_final: 0.7096 (m-10) REVERT: B 897 LYS cc_start: 0.8408 (mtmt) cc_final: 0.7954 (mtmt) REVERT: B 899 LEU cc_start: 0.7773 (mt) cc_final: 0.7364 (mt) REVERT: B 915 LYS cc_start: 0.8065 (mmtt) cc_final: 0.7517 (mmmt) REVERT: B 917 LYS cc_start: 0.7937 (ttpp) cc_final: 0.7488 (ttpp) REVERT: B 943 GLU cc_start: 0.6993 (tm-30) cc_final: 0.6586 (tm-30) REVERT: B 958 GLU cc_start: 0.7516 (tp30) cc_final: 0.7095 (tp30) REVERT: B 969 GLU cc_start: 0.7269 (tt0) cc_final: 0.6955 (tt0) REVERT: B 989 ARG cc_start: 0.7416 (ptm160) cc_final: 0.7165 (mtt90) REVERT: B 1014 MET cc_start: 0.6992 (tpt) cc_final: 0.6561 (tpt) REVERT: B 1015 GLN cc_start: 0.7386 (pm20) cc_final: 0.7150 (pm20) REVERT: B 1063 LYS cc_start: 0.8560 (mmtt) cc_final: 0.8223 (mmtt) REVERT: B 1067 LYS cc_start: 0.8513 (mttt) cc_final: 0.8161 (mtpp) REVERT: B 1134 GLU cc_start: 0.7612 (pp20) cc_final: 0.7274 (pp20) REVERT: B 1138 ARG cc_start: 0.7887 (ttm-80) cc_final: 0.7596 (ttm110) REVERT: C 2 GLU cc_start: 0.6399 (tt0) cc_final: 0.6058 (tt0) REVERT: C 8 GLN cc_start: 0.7501 (mt0) cc_final: 0.7214 (mt0) REVERT: C 19 THR cc_start: 0.8993 (m) cc_final: 0.8671 (p) REVERT: C 20 LEU cc_start: 0.8640 (mt) cc_final: 0.8249 (mt) REVERT: C 64 LEU cc_start: 0.8052 (mt) cc_final: 0.7750 (mt) REVERT: C 66 GLN cc_start: 0.8014 (mt0) cc_final: 0.7612 (mt0) REVERT: D 157 HIS cc_start: 0.4363 (m-70) cc_final: 0.4015 (m-70) REVERT: D 265 ILE cc_start: 0.5032 (OUTLIER) cc_final: 0.4757 (pt) REVERT: E 1 MET cc_start: 0.6245 (mpt) cc_final: 0.6007 (mpt) REVERT: E 23 LYS cc_start: 0.7668 (OUTLIER) cc_final: 0.7124 (pttp) REVERT: E 31 MET cc_start: 0.5634 (mpp) cc_final: 0.5164 (mpp) REVERT: E 55 ASP cc_start: 0.7466 (OUTLIER) cc_final: 0.7164 (p0) REVERT: E 98 GLU cc_start: 0.7734 (mt-10) cc_final: 0.7347 (mt-10) REVERT: E 113 MET cc_start: 0.6485 (ttp) cc_final: 0.6255 (ttp) REVERT: E 144 ARG cc_start: 0.6262 (mtt180) cc_final: 0.5913 (mtt-85) REVERT: E 168 ASN cc_start: 0.8721 (m-40) cc_final: 0.8258 (m110) REVERT: E 176 LEU cc_start: 0.8650 (mt) cc_final: 0.8402 (mt) REVERT: E 177 ARG cc_start: 0.7930 (mmt90) cc_final: 0.7509 (ttm-80) REVERT: E 328 ARG cc_start: 0.8074 (ttm170) cc_final: 0.7380 (ttm-80) REVERT: E 331 LEU cc_start: 0.8057 (mt) cc_final: 0.7836 (mt) REVERT: E 347 PHE cc_start: 0.8247 (m-10) cc_final: 0.7609 (m-80) REVERT: E 369 LEU cc_start: 0.7932 (tp) cc_final: 0.7106 (tp) REVERT: E 376 LYS cc_start: 0.8220 (tttt) cc_final: 0.7819 (mttp) REVERT: E 390 GLU cc_start: 0.7893 (mt-10) cc_final: 0.7528 (mm-30) REVERT: E 415 MET cc_start: 0.7560 (OUTLIER) cc_final: 0.7209 (tpp) REVERT: E 427 MET cc_start: 0.7786 (mmm) cc_final: 0.7378 (mmm) REVERT: E 450 GLU cc_start: 0.6992 (tp30) cc_final: 0.6373 (tp30) REVERT: E 484 ARG cc_start: 0.7519 (ttm110) cc_final: 0.6914 (ttm110) REVERT: E 489 LEU cc_start: 0.8751 (tt) cc_final: 0.8488 (tp) REVERT: E 493 LEU cc_start: 0.8135 (mt) cc_final: 0.7624 (mt) REVERT: E 494 GLU cc_start: 0.6723 (mp0) cc_final: 0.6350 (mp0) REVERT: E 535 LYS cc_start: 0.8027 (tptt) cc_final: 0.7763 (tppt) REVERT: E 562 SER cc_start: 0.7574 (m) cc_final: 0.7290 (p) REVERT: E 571 MET cc_start: 0.7175 (tpp) cc_final: 0.6273 (tpp) REVERT: E 572 MET cc_start: 0.7949 (mtp) cc_final: 0.7732 (mtp) REVERT: E 589 GLU cc_start: 0.7232 (mm-30) cc_final: 0.6838 (mm-30) REVERT: E 594 LEU cc_start: 0.8123 (mt) cc_final: 0.7893 (mt) REVERT: E 621 ARG cc_start: 0.7522 (ttt-90) cc_final: 0.6981 (mtp85) REVERT: E 622 PHE cc_start: 0.7861 (m-80) cc_final: 0.7516 (m-10) REVERT: E 676 GLU cc_start: 0.8117 (tt0) cc_final: 0.7837 (tt0) REVERT: E 679 LYS cc_start: 0.8591 (mtmt) cc_final: 0.8196 (mtpp) REVERT: E 733 ASN cc_start: 0.7758 (t0) cc_final: 0.7418 (t0) REVERT: E 755 ARG cc_start: 0.8024 (mtm-85) cc_final: 0.7258 (mtm-85) REVERT: E 760 LYS cc_start: 0.8388 (tttt) cc_final: 0.7681 (tttm) REVERT: E 767 ARG cc_start: 0.7837 (mtm-85) cc_final: 0.7488 (mtp180) REVERT: E 773 GLN cc_start: 0.7413 (tm-30) cc_final: 0.6862 (tp40) REVERT: E 777 LYS cc_start: 0.8341 (mmtt) cc_final: 0.7906 (mmmt) REVERT: E 787 GLN cc_start: 0.7822 (mm-40) cc_final: 0.7525 (mm-40) REVERT: E 808 TYR cc_start: 0.8049 (m-80) cc_final: 0.7390 (m-80) REVERT: E 811 GLU cc_start: 0.7718 (tt0) cc_final: 0.7347 (tp30) REVERT: E 813 ILE cc_start: 0.8650 (mt) cc_final: 0.8431 (tt) REVERT: E 1014 GLU cc_start: 0.7056 (mm-30) cc_final: 0.6777 (mm-30) REVERT: E 1018 ARG cc_start: 0.7145 (mtt90) cc_final: 0.6858 (mtt90) REVERT: E 1052 SER cc_start: 0.8140 (m) cc_final: 0.7688 (p) REVERT: E 1056 ARG cc_start: 0.8076 (ttm-80) cc_final: 0.7737 (ttm-80) REVERT: E 1076 ILE cc_start: 0.8678 (OUTLIER) cc_final: 0.8296 (tt) REVERT: E 1183 GLU cc_start: 0.6808 (tt0) cc_final: 0.6599 (tt0) REVERT: E 1210 LYS cc_start: 0.6893 (mttt) cc_final: 0.6421 (mttp) REVERT: E 1219 LEU cc_start: 0.7952 (tp) cc_final: 0.7680 (mm) REVERT: E 1271 LEU cc_start: 0.8155 (mt) cc_final: 0.7902 (mt) REVERT: E 1336 THR cc_start: 0.8438 (m) cc_final: 0.8119 (p) REVERT: E 1352 ARG cc_start: 0.7273 (mmt-90) cc_final: 0.7034 (mmt-90) REVERT: E 1362 LYS cc_start: 0.8085 (mttp) cc_final: 0.7826 (mtmt) REVERT: E 1391 ARG cc_start: 0.6909 (ttt180) cc_final: 0.6592 (ttt180) REVERT: F 1 MET cc_start: 0.6421 (ptp) cc_final: 0.5434 (ptp) REVERT: F 42 TYR cc_start: 0.7634 (m-10) cc_final: 0.6932 (m-80) REVERT: F 64 MET cc_start: 0.7572 (ttp) cc_final: 0.7301 (ttm) REVERT: F 68 ARG cc_start: 0.7875 (ttm110) cc_final: 0.7595 (ttp80) REVERT: F 70 LYS cc_start: 0.7910 (tttt) cc_final: 0.7615 (tttt) REVERT: F 90 GLU cc_start: 0.7397 (tt0) cc_final: 0.6932 (tt0) REVERT: F 101 ILE cc_start: 0.8099 (mt) cc_final: 0.7854 (pt) REVERT: F 125 ASP cc_start: 0.7648 (t0) cc_final: 0.7329 (t0) REVERT: F 168 LYS cc_start: 0.8073 (tppt) cc_final: 0.7775 (tppp) REVERT: F 194 GLU cc_start: 0.7037 (tt0) cc_final: 0.6436 (tm-30) REVERT: F 196 SER cc_start: 0.8081 (t) cc_final: 0.7533 (p) REVERT: F 219 VAL cc_start: 0.8057 (t) cc_final: 0.7719 (m) REVERT: F 234 GLN cc_start: 0.7336 (tp40) cc_final: 0.6378 (tp40) REVERT: F 243 ASP cc_start: 0.6761 (p0) cc_final: 0.5824 (p0) REVERT: F 244 LYS cc_start: 0.7925 (mmtt) cc_final: 0.7641 (mmtt) REVERT: F 260 CYS cc_start: 0.7321 (p) cc_final: 0.7087 (p) REVERT: F 262 ASN cc_start: 0.7699 (p0) cc_final: 0.7368 (t0) REVERT: F 276 MET cc_start: 0.7413 (mtp) cc_final: 0.7117 (mtp) REVERT: F 283 LEU cc_start: 0.8340 (tp) cc_final: 0.7954 (tt) REVERT: F 284 LEU cc_start: 0.8172 (mp) cc_final: 0.7724 (mt) REVERT: F 294 THR cc_start: 0.7382 (m) cc_final: 0.7029 (p) REVERT: F 301 ARG cc_start: 0.7247 (mtt180) cc_final: 0.6740 (mtm-85) REVERT: F 303 GLU cc_start: 0.6936 (mp0) cc_final: 0.6555 (mp0) REVERT: F 312 GLU cc_start: 0.7111 (mp0) cc_final: 0.6639 (mp0) REVERT: F 328 LEU cc_start: 0.7785 (mt) cc_final: 0.7411 (mt) REVERT: F 437 MET cc_start: 0.3471 (mtp) cc_final: 0.2941 (ppp) REVERT: F 581 MET cc_start: 0.2612 (tpp) cc_final: 0.2041 (tpp) REVERT: F 723 LYS cc_start: 0.7532 (mttp) cc_final: 0.7218 (mttp) REVERT: F 735 VAL cc_start: 0.8090 (t) cc_final: 0.7822 (m) REVERT: F 739 ARG cc_start: 0.7753 (ttp80) cc_final: 0.7360 (ttp-110) REVERT: F 761 LEU cc_start: 0.8431 (mt) cc_final: 0.8106 (mm) REVERT: F 784 GLU cc_start: 0.7819 (mm-30) cc_final: 0.7337 (mp0) REVERT: F 790 ASN cc_start: 0.7558 (p0) cc_final: 0.7279 (p0) REVERT: F 792 LEU cc_start: 0.8479 (mt) cc_final: 0.7966 (mt) REVERT: F 795 ASP cc_start: 0.7879 (t0) cc_final: 0.7241 (t70) REVERT: F 800 GLU cc_start: 0.7785 (tt0) cc_final: 0.7394 (tt0) REVERT: F 808 LEU cc_start: 0.8088 (mt) cc_final: 0.7715 (mt) REVERT: F 812 TYR cc_start: 0.6809 (m-10) cc_final: 0.6523 (m-10) REVERT: F 817 VAL cc_start: 0.8814 (t) cc_final: 0.8182 (m) REVERT: F 824 ASP cc_start: 0.8160 (t0) cc_final: 0.7928 (t0) REVERT: F 831 VAL cc_start: 0.8483 (t) cc_final: 0.7989 (p) REVERT: F 835 MET cc_start: 0.7724 (mmt) cc_final: 0.7396 (mmt) REVERT: F 844 LYS cc_start: 0.8162 (mttt) cc_final: 0.7912 (mttt) REVERT: F 845 GLN cc_start: 0.7712 (mm-40) cc_final: 0.7493 (mm-40) REVERT: F 855 ASP cc_start: 0.7674 (m-30) cc_final: 0.7416 (t0) REVERT: F 857 LYS cc_start: 0.8571 (tttt) cc_final: 0.8294 (tttt) REVERT: F 864 LYS cc_start: 0.8311 (tttp) cc_final: 0.7479 (tttp) REVERT: F 872 SER cc_start: 0.8800 (t) cc_final: 0.8212 (p) REVERT: F 879 LYS cc_start: 0.7036 (mmtm) cc_final: 0.6600 (mmtm) REVERT: F 891 TYR cc_start: 0.7907 (m-10) cc_final: 0.7059 (m-10) REVERT: F 897 LYS cc_start: 0.8418 (mtmt) cc_final: 0.8093 (mtmt) REVERT: F 902 GLU cc_start: 0.7560 (tp30) cc_final: 0.6964 (tm-30) REVERT: F 915 LYS cc_start: 0.8048 (mmtt) cc_final: 0.7377 (mmtt) REVERT: F 929 SER cc_start: 0.7761 (OUTLIER) cc_final: 0.7441 (m) REVERT: F 943 GLU cc_start: 0.6895 (tm-30) cc_final: 0.6477 (tm-30) REVERT: F 995 VAL cc_start: 0.8142 (OUTLIER) cc_final: 0.7883 (p) REVERT: F 1006 VAL cc_start: 0.8194 (OUTLIER) cc_final: 0.7874 (p) REVERT: F 1033 VAL cc_start: 0.8189 (m) cc_final: 0.7923 (p) REVERT: F 1048 TYR cc_start: 0.8389 (t80) cc_final: 0.8076 (t80) REVERT: F 1057 ARG cc_start: 0.7890 (mmt90) cc_final: 0.7424 (mmt90) REVERT: F 1063 LYS cc_start: 0.8399 (mmtt) cc_final: 0.8036 (mmtt) REVERT: F 1067 LYS cc_start: 0.8600 (mttt) cc_final: 0.8050 (mtpp) REVERT: F 1095 GLU cc_start: 0.7902 (mt-10) cc_final: 0.7362 (mm-30) REVERT: F 1137 THR cc_start: 0.8355 (t) cc_final: 0.7901 (t) REVERT: G 12 ARG cc_start: 0.6748 (mtm180) cc_final: 0.6517 (mtm180) REVERT: G 19 THR cc_start: 0.8923 (m) cc_final: 0.8688 (p) REVERT: G 36 ARG cc_start: 0.7664 (mtm180) cc_final: 0.7327 (mtm180) REVERT: H 240 SER cc_start: 0.8023 (t) cc_final: 0.7541 (t) REVERT: H 265 ILE cc_start: 0.5000 (OUTLIER) cc_final: 0.4677 (pt) outliers start: 89 outliers final: 66 residues processed: 1160 average time/residue: 0.2589 time to fit residues: 481.1424 Evaluate side-chains 1172 residues out of total 4472 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 81 poor density : 1091 time to evaluate : 1.428 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 LYS Chi-restraints excluded: chain A residue 101 LEU Chi-restraints excluded: chain A residue 185 GLN Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 432 MET Chi-restraints excluded: chain A residue 465 SER Chi-restraints excluded: chain A residue 466 ILE Chi-restraints excluded: chain A residue 546 THR Chi-restraints excluded: chain A residue 585 TRP Chi-restraints excluded: chain A residue 592 LEU Chi-restraints excluded: chain A residue 612 THR Chi-restraints excluded: chain A residue 617 ASN Chi-restraints excluded: chain A residue 731 SER Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 1026 CYS Chi-restraints excluded: chain A residue 1076 ILE Chi-restraints excluded: chain A residue 1085 VAL Chi-restraints excluded: chain A residue 1135 ASN Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain A residue 1142 GLU Chi-restraints excluded: chain A residue 1153 SER Chi-restraints excluded: chain A residue 1212 LEU Chi-restraints excluded: chain A residue 1246 VAL Chi-restraints excluded: chain A residue 1308 MET Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 179 CYS Chi-restraints excluded: chain B residue 313 CYS Chi-restraints excluded: chain B residue 425 LEU Chi-restraints excluded: chain B residue 659 ILE Chi-restraints excluded: chain B residue 814 LEU Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 845 GLN Chi-restraints excluded: chain B residue 873 MET Chi-restraints excluded: chain B residue 884 ILE Chi-restraints excluded: chain B residue 894 THR Chi-restraints excluded: chain B residue 995 VAL Chi-restraints excluded: chain B residue 1006 VAL Chi-restraints excluded: chain B residue 1089 ILE Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain C residue 3 GLN Chi-restraints excluded: chain C residue 58 GLU Chi-restraints excluded: chain D residue 242 LEU Chi-restraints excluded: chain D residue 265 ILE Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 23 LYS Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 55 ASP Chi-restraints excluded: chain E residue 101 LEU Chi-restraints excluded: chain E residue 362 LEU Chi-restraints excluded: chain E residue 394 HIS Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 415 MET Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 585 TRP Chi-restraints excluded: chain E residue 612 THR Chi-restraints excluded: chain E residue 1026 CYS Chi-restraints excluded: chain E residue 1076 ILE Chi-restraints excluded: chain E residue 1085 VAL Chi-restraints excluded: chain E residue 1117 LEU Chi-restraints excluded: chain E residue 1141 LEU Chi-restraints excluded: chain E residue 1212 LEU Chi-restraints excluded: chain F residue 27 GLU Chi-restraints excluded: chain F residue 198 ARG Chi-restraints excluded: chain F residue 315 THR Chi-restraints excluded: chain F residue 336 LEU Chi-restraints excluded: chain F residue 363 CYS Chi-restraints excluded: chain F residue 659 ILE Chi-restraints excluded: chain F residue 728 GLU Chi-restraints excluded: chain F residue 894 THR Chi-restraints excluded: chain F residue 929 SER Chi-restraints excluded: chain F residue 954 MET Chi-restraints excluded: chain F residue 995 VAL Chi-restraints excluded: chain F residue 1006 VAL Chi-restraints excluded: chain G residue 3 GLN Chi-restraints excluded: chain G residue 66 GLN Chi-restraints excluded: chain H residue 157 HIS Chi-restraints excluded: chain H residue 242 LEU Chi-restraints excluded: chain H residue 265 ILE Chi-restraints excluded: chain H residue 283 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 506 random chunks: chunk 318 optimal weight: 0.8980 chunk 500 optimal weight: 1.9990 chunk 73 optimal weight: 0.6980 chunk 34 optimal weight: 7.9990 chunk 443 optimal weight: 0.6980 chunk 107 optimal weight: 0.9990 chunk 133 optimal weight: 0.0270 chunk 137 optimal weight: 0.5980 chunk 359 optimal weight: 5.9990 chunk 487 optimal weight: 0.9980 chunk 201 optimal weight: 3.9990 overall best weight: 0.5838 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 519 HIS A 602 GLN ** A 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1132 ASN ** A1134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1289 HIS ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 711 HIS E 519 HIS ** E 602 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 4 ASN ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 244 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4231 r_free = 0.4231 target = 0.174769 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3745 r_free = 0.3745 target = 0.137534 restraints weight = 70429.876| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3808 r_free = 0.3808 target = 0.142280 restraints weight = 33632.563| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3848 r_free = 0.3848 target = 0.145372 restraints weight = 19861.639| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.3873 r_free = 0.3873 target = 0.147270 restraints weight = 13586.659| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 30)----------------| | r_work = 0.3885 r_free = 0.3885 target = 0.148246 restraints weight = 10507.259| |-----------------------------------------------------------------------------| r_work (final): 0.3870 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6750 moved from start: 0.4074 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 41108 Z= 0.117 Angle : 0.644 11.960 55692 Z= 0.328 Chirality : 0.045 0.297 6294 Planarity : 0.004 0.052 7182 Dihedral : 5.105 27.104 5460 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 10.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.91 % Favored : 92.09 % Rotamer: Outliers : 2.03 % Allowed : 16.77 % Favored : 81.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.21 (0.12), residues: 5044 helix: -0.46 (0.14), residues: 1386 sheet: -1.27 (0.16), residues: 1070 loop : -2.14 (0.12), residues: 2588 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG E 485 TYR 0.036 0.001 TYR F 726 PHE 0.028 0.001 PHE F1076 TRP 0.035 0.002 TRP D 137 HIS 0.005 0.001 HIS F 789 Details of bonding type rmsd covalent geometry : bond 0.00263 (41104) covalent geometry : angle 0.64410 (55684) SS BOND : bond 0.00265 ( 4) SS BOND : angle 1.89585 ( 8) hydrogen bonds : bond 0.03192 ( 1182) hydrogen bonds : angle 5.19794 ( 3270) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1205 residues out of total 4472 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 91 poor density : 1114 time to evaluate : 1.449 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.5877 (mpt) cc_final: 0.5644 (mpt) REVERT: A 23 LYS cc_start: 0.7560 (OUTLIER) cc_final: 0.7270 (pttt) REVERT: A 155 MET cc_start: 0.6243 (mmp) cc_final: 0.5667 (mmp) REVERT: A 176 LEU cc_start: 0.8575 (mt) cc_final: 0.8309 (mt) REVERT: A 331 LEU cc_start: 0.8003 (mt) cc_final: 0.7768 (mt) REVERT: A 347 PHE cc_start: 0.8221 (m-10) cc_final: 0.7546 (m-80) REVERT: A 354 GLU cc_start: 0.8227 (mt-10) cc_final: 0.7890 (pt0) REVERT: A 376 LYS cc_start: 0.8167 (tttt) cc_final: 0.7696 (mttm) REVERT: A 377 HIS cc_start: 0.8135 (t70) cc_final: 0.7793 (t-90) REVERT: A 381 LEU cc_start: 0.8203 (mt) cc_final: 0.7637 (tp) REVERT: A 415 MET cc_start: 0.7668 (mtm) cc_final: 0.7161 (tpp) REVERT: A 427 MET cc_start: 0.7571 (mmm) cc_final: 0.7174 (mmm) REVERT: A 449 MET cc_start: 0.7466 (mmm) cc_final: 0.6956 (tpp) REVERT: A 461 THR cc_start: 0.7649 (t) cc_final: 0.7267 (m) REVERT: A 462 MET cc_start: 0.7174 (mmm) cc_final: 0.6522 (mmm) REVERT: A 466 ILE cc_start: 0.8808 (OUTLIER) cc_final: 0.8593 (mp) REVERT: A 485 ARG cc_start: 0.7833 (mmt90) cc_final: 0.7445 (mtp85) REVERT: A 489 LEU cc_start: 0.8601 (tt) cc_final: 0.8232 (tp) REVERT: A 493 LEU cc_start: 0.8160 (mt) cc_final: 0.7762 (mt) REVERT: A 562 SER cc_start: 0.7548 (m) cc_final: 0.7261 (p) REVERT: A 571 MET cc_start: 0.7169 (tpp) cc_final: 0.6225 (tpp) REVERT: A 574 PHE cc_start: 0.7459 (t80) cc_final: 0.6984 (t80) REVERT: A 582 GLN cc_start: 0.8046 (mm-40) cc_final: 0.7743 (mp10) REVERT: A 589 GLU cc_start: 0.7079 (mm-30) cc_final: 0.6651 (mm-30) REVERT: A 594 LEU cc_start: 0.8301 (mt) cc_final: 0.8046 (mt) REVERT: A 598 GLN cc_start: 0.7084 (pp30) cc_final: 0.6711 (pp30) REVERT: A 599 LEU cc_start: 0.7676 (tp) cc_final: 0.7151 (tp) REVERT: A 622 PHE cc_start: 0.7895 (m-80) cc_final: 0.7557 (m-80) REVERT: A 635 LYS cc_start: 0.8372 (mtmt) cc_final: 0.8073 (ttmm) REVERT: A 679 LYS cc_start: 0.8575 (mtmt) cc_final: 0.8044 (mmmm) REVERT: A 683 GLN cc_start: 0.8055 (mm-40) cc_final: 0.7691 (mm-40) REVERT: A 724 LYS cc_start: 0.8455 (tttt) cc_final: 0.8139 (ttpt) REVERT: A 733 ASN cc_start: 0.7611 (t0) cc_final: 0.7332 (t0) REVERT: A 743 SER cc_start: 0.8344 (m) cc_final: 0.7735 (t) REVERT: A 755 ARG cc_start: 0.8090 (mtm-85) cc_final: 0.7476 (mtm-85) REVERT: A 760 LYS cc_start: 0.8439 (tttt) cc_final: 0.7926 (tttm) REVERT: A 767 ARG cc_start: 0.7758 (mtm-85) cc_final: 0.7463 (mtp180) REVERT: A 773 GLN cc_start: 0.7597 (tm-30) cc_final: 0.7074 (tp40) REVERT: A 775 ILE cc_start: 0.8595 (tt) cc_final: 0.8313 (mt) REVERT: A 777 LYS cc_start: 0.8299 (mmtt) cc_final: 0.7909 (mmmt) REVERT: A 787 GLN cc_start: 0.7733 (mm-40) cc_final: 0.7426 (mm-40) REVERT: A 789 LEU cc_start: 0.7544 (mp) cc_final: 0.7322 (mt) REVERT: A 804 LYS cc_start: 0.7646 (pttp) cc_final: 0.7170 (pttp) REVERT: A 807 LYS cc_start: 0.7827 (mttt) cc_final: 0.7519 (mttt) REVERT: A 842 ARG cc_start: 0.7187 (mmt90) cc_final: 0.6773 (mmt90) REVERT: A 876 LEU cc_start: 0.7229 (OUTLIER) cc_final: 0.7016 (tp) REVERT: A 1014 GLU cc_start: 0.7072 (mm-30) cc_final: 0.6765 (mm-30) REVERT: A 1039 GLU cc_start: 0.7565 (pt0) cc_final: 0.7313 (pt0) REVERT: A 1052 SER cc_start: 0.8111 (m) cc_final: 0.7639 (p) REVERT: A 1056 ARG cc_start: 0.8221 (ttm-80) cc_final: 0.7891 (tpp80) REVERT: A 1071 PHE cc_start: 0.7881 (m-80) cc_final: 0.7515 (m-80) REVERT: A 1076 ILE cc_start: 0.8652 (OUTLIER) cc_final: 0.8360 (tt) REVERT: A 1107 PHE cc_start: 0.7558 (m-80) cc_final: 0.7069 (m-80) REVERT: A 1156 TRP cc_start: 0.7621 (p90) cc_final: 0.7244 (p90) REVERT: A 1166 MET cc_start: 0.7917 (mmm) cc_final: 0.7511 (tpp) REVERT: A 1176 PHE cc_start: 0.7450 (m-80) cc_final: 0.7245 (m-80) REVERT: A 1191 ARG cc_start: 0.7930 (mtt-85) cc_final: 0.7616 (mtt180) REVERT: A 1210 LYS cc_start: 0.6297 (mttt) cc_final: 0.5281 (mttt) REVERT: A 1219 LEU cc_start: 0.7726 (tp) cc_final: 0.7296 (tp) REVERT: A 1222 ASN cc_start: 0.8410 (m-40) cc_final: 0.8177 (m-40) REVERT: A 1352 ARG cc_start: 0.7319 (mmt-90) cc_final: 0.7087 (mmt-90) REVERT: A 1362 LYS cc_start: 0.7913 (mttp) cc_final: 0.7655 (mtmt) REVERT: A 1365 TYR cc_start: 0.8446 (m-80) cc_final: 0.8100 (m-80) REVERT: B 40 GLU cc_start: 0.6912 (mt-10) cc_final: 0.6491 (mp0) REVERT: B 42 TYR cc_start: 0.7505 (m-80) cc_final: 0.6740 (m-80) REVERT: B 64 MET cc_start: 0.7479 (ttp) cc_final: 0.7260 (ttm) REVERT: B 68 ARG cc_start: 0.7656 (ttm110) cc_final: 0.7340 (ttp80) REVERT: B 90 GLU cc_start: 0.7260 (tt0) cc_final: 0.6656 (pt0) REVERT: B 92 LYS cc_start: 0.7953 (tttt) cc_final: 0.7558 (pttt) REVERT: B 101 ILE cc_start: 0.8389 (OUTLIER) cc_final: 0.8019 (pt) REVERT: B 131 ILE cc_start: 0.8104 (mt) cc_final: 0.7869 (mm) REVERT: B 141 LYS cc_start: 0.7408 (tppt) cc_final: 0.6954 (tppt) REVERT: B 157 ILE cc_start: 0.8186 (mt) cc_final: 0.7967 (mp) REVERT: B 166 ASP cc_start: 0.7638 (t0) cc_final: 0.7426 (t0) REVERT: B 178 ILE cc_start: 0.8174 (mt) cc_final: 0.7795 (pt) REVERT: B 194 GLU cc_start: 0.6889 (tt0) cc_final: 0.6199 (tm-30) REVERT: B 195 VAL cc_start: 0.8147 (t) cc_final: 0.7331 (m) REVERT: B 196 SER cc_start: 0.8145 (t) cc_final: 0.7567 (p) REVERT: B 234 GLN cc_start: 0.7240 (tp40) cc_final: 0.6982 (tm-30) REVERT: B 235 GLU cc_start: 0.7344 (mm-30) cc_final: 0.6620 (tm-30) REVERT: B 248 ILE cc_start: 0.7812 (pt) cc_final: 0.7562 (mm) REVERT: B 257 THR cc_start: 0.8130 (p) cc_final: 0.7635 (t) REVERT: B 262 ASN cc_start: 0.7937 (p0) cc_final: 0.7602 (t0) REVERT: B 275 ASP cc_start: 0.6772 (p0) cc_final: 0.6417 (p0) REVERT: B 276 MET cc_start: 0.7691 (mtp) cc_final: 0.7151 (mtp) REVERT: B 279 ARG cc_start: 0.7614 (mtm-85) cc_final: 0.7353 (mtm-85) REVERT: B 291 MET cc_start: 0.5091 (mtt) cc_final: 0.4746 (tmm) REVERT: B 301 ARG cc_start: 0.7311 (mtt180) cc_final: 0.6668 (mtm-85) REVERT: B 312 GLU cc_start: 0.6793 (mp0) cc_final: 0.6521 (mp0) REVERT: B 319 ASN cc_start: 0.7944 (m-40) cc_final: 0.7672 (t0) REVERT: B 328 LEU cc_start: 0.7678 (mt) cc_final: 0.7368 (mt) REVERT: B 348 VAL cc_start: 0.7535 (m) cc_final: 0.7334 (p) REVERT: B 425 LEU cc_start: 0.5633 (OUTLIER) cc_final: 0.4803 (tp) REVERT: B 437 MET cc_start: 0.2814 (mmt) cc_final: 0.1128 (ppp) REVERT: B 534 MET cc_start: 0.4121 (mmp) cc_final: 0.3650 (mmp) REVERT: B 739 ARG cc_start: 0.7632 (ttp-110) cc_final: 0.7075 (ptm-80) REVERT: B 752 LEU cc_start: 0.8344 (mp) cc_final: 0.8031 (mp) REVERT: B 766 SER cc_start: 0.8881 (t) cc_final: 0.8610 (p) REVERT: B 784 GLU cc_start: 0.7741 (mm-30) cc_final: 0.7316 (mp0) REVERT: B 790 ASN cc_start: 0.7711 (p0) cc_final: 0.7422 (p0) REVERT: B 792 LEU cc_start: 0.8487 (mt) cc_final: 0.7850 (mt) REVERT: B 800 GLU cc_start: 0.7770 (tt0) cc_final: 0.7479 (tt0) REVERT: B 808 LEU cc_start: 0.8227 (mt) cc_final: 0.7761 (mt) REVERT: B 811 GLU cc_start: 0.7231 (tt0) cc_final: 0.6958 (tt0) REVERT: B 812 TYR cc_start: 0.7204 (m-10) cc_final: 0.6956 (m-10) REVERT: B 817 VAL cc_start: 0.8780 (t) cc_final: 0.8238 (m) REVERT: B 828 TYR cc_start: 0.7544 (m-80) cc_final: 0.7260 (m-80) REVERT: B 835 MET cc_start: 0.7480 (mmt) cc_final: 0.7267 (mmp) REVERT: B 864 LYS cc_start: 0.8334 (tttp) cc_final: 0.7709 (ttmm) REVERT: B 872 SER cc_start: 0.8740 (t) cc_final: 0.8208 (m) REVERT: B 879 LYS cc_start: 0.7119 (mmtm) cc_final: 0.6630 (mmtm) REVERT: B 891 TYR cc_start: 0.7847 (m-10) cc_final: 0.7101 (m-10) REVERT: B 897 LYS cc_start: 0.8413 (mtmt) cc_final: 0.7956 (mtmt) REVERT: B 899 LEU cc_start: 0.7772 (mt) cc_final: 0.7303 (mt) REVERT: B 915 LYS cc_start: 0.7993 (mmtt) cc_final: 0.7567 (mmtm) REVERT: B 917 LYS cc_start: 0.7887 (ttpp) cc_final: 0.7257 (ptmm) REVERT: B 943 GLU cc_start: 0.6674 (tm-30) cc_final: 0.6406 (tm-30) REVERT: B 958 GLU cc_start: 0.7505 (tp30) cc_final: 0.7221 (tp30) REVERT: B 959 ILE cc_start: 0.8465 (mt) cc_final: 0.8028 (mp) REVERT: B 969 GLU cc_start: 0.7176 (tt0) cc_final: 0.6892 (tt0) REVERT: B 989 ARG cc_start: 0.7417 (ptm160) cc_final: 0.7049 (mtm-85) REVERT: B 1002 GLU cc_start: 0.7496 (tp30) cc_final: 0.6698 (tp30) REVERT: C 2 GLU cc_start: 0.6496 (tt0) cc_final: 0.6137 (tt0) REVERT: C 19 THR cc_start: 0.8972 (m) cc_final: 0.8669 (p) REVERT: C 20 LEU cc_start: 0.8616 (mt) cc_final: 0.8227 (mt) REVERT: D 157 HIS cc_start: 0.4254 (OUTLIER) cc_final: 0.3979 (m-70) REVERT: D 265 ILE cc_start: 0.5105 (OUTLIER) cc_final: 0.4819 (pt) REVERT: E 1 MET cc_start: 0.5948 (mpt) cc_final: 0.5742 (mpt) REVERT: E 11 LYS cc_start: 0.6637 (mmmt) cc_final: 0.6389 (mtmm) REVERT: E 23 LYS cc_start: 0.7690 (OUTLIER) cc_final: 0.7150 (pttp) REVERT: E 31 MET cc_start: 0.5593 (mpp) cc_final: 0.5123 (mpp) REVERT: E 55 ASP cc_start: 0.7484 (OUTLIER) cc_final: 0.7173 (p0) REVERT: E 98 GLU cc_start: 0.7723 (mt-10) cc_final: 0.7342 (mt-10) REVERT: E 113 MET cc_start: 0.6427 (ttp) cc_final: 0.6209 (ttp) REVERT: E 168 ASN cc_start: 0.8741 (m-40) cc_final: 0.8271 (m110) REVERT: E 176 LEU cc_start: 0.8669 (mt) cc_final: 0.8434 (mt) REVERT: E 177 ARG cc_start: 0.7925 (mmt90) cc_final: 0.7498 (ttm-80) REVERT: E 328 ARG cc_start: 0.8088 (ttm170) cc_final: 0.7383 (ttm-80) REVERT: E 331 LEU cc_start: 0.8077 (mt) cc_final: 0.7861 (mt) REVERT: E 357 MET cc_start: 0.7000 (mtt) cc_final: 0.6615 (mtt) REVERT: E 369 LEU cc_start: 0.7896 (tp) cc_final: 0.7054 (tp) REVERT: E 376 LYS cc_start: 0.8217 (tttt) cc_final: 0.7807 (mttp) REVERT: E 390 GLU cc_start: 0.7888 (mt-10) cc_final: 0.7477 (mm-30) REVERT: E 427 MET cc_start: 0.7687 (mmm) cc_final: 0.7284 (mmm) REVERT: E 450 GLU cc_start: 0.7012 (tp30) cc_final: 0.6323 (tp30) REVERT: E 484 ARG cc_start: 0.7498 (ttm110) cc_final: 0.6915 (ttm110) REVERT: E 489 LEU cc_start: 0.8716 (tt) cc_final: 0.8393 (tp) REVERT: E 493 LEU cc_start: 0.8116 (mt) cc_final: 0.7633 (mt) REVERT: E 494 GLU cc_start: 0.6731 (mp0) cc_final: 0.6346 (mp0) REVERT: E 535 LYS cc_start: 0.7984 (tptt) cc_final: 0.7674 (tppt) REVERT: E 562 SER cc_start: 0.7548 (m) cc_final: 0.7288 (p) REVERT: E 571 MET cc_start: 0.7173 (tpp) cc_final: 0.6198 (tpp) REVERT: E 572 MET cc_start: 0.7937 (mtp) cc_final: 0.7707 (mtp) REVERT: E 589 GLU cc_start: 0.7203 (mm-30) cc_final: 0.6828 (mm-30) REVERT: E 621 ARG cc_start: 0.7562 (ttt-90) cc_final: 0.6970 (mtp85) REVERT: E 622 PHE cc_start: 0.7859 (m-80) cc_final: 0.7508 (m-10) REVERT: E 638 LEU cc_start: 0.8444 (mt) cc_final: 0.8208 (mt) REVERT: E 676 GLU cc_start: 0.8070 (tt0) cc_final: 0.7800 (tt0) REVERT: E 679 LYS cc_start: 0.8616 (mtmt) cc_final: 0.8238 (mtpp) REVERT: E 733 ASN cc_start: 0.7756 (t0) cc_final: 0.7430 (t0) REVERT: E 755 ARG cc_start: 0.8044 (mtm-85) cc_final: 0.7264 (mtm-85) REVERT: E 760 LYS cc_start: 0.8375 (tttt) cc_final: 0.7605 (tttm) REVERT: E 767 ARG cc_start: 0.7797 (mtm-85) cc_final: 0.7364 (mtp180) REVERT: E 773 GLN cc_start: 0.7391 (tm-30) cc_final: 0.6765 (tp40) REVERT: E 777 LYS cc_start: 0.8319 (mmtt) cc_final: 0.7897 (mmmt) REVERT: E 787 GLN cc_start: 0.7820 (mm-40) cc_final: 0.7544 (mm-40) REVERT: E 808 TYR cc_start: 0.8037 (m-80) cc_final: 0.7370 (m-80) REVERT: E 811 GLU cc_start: 0.7713 (tt0) cc_final: 0.7341 (tp30) REVERT: E 813 ILE cc_start: 0.8638 (mt) cc_final: 0.8409 (tt) REVERT: E 872 LYS cc_start: 0.8450 (tptp) cc_final: 0.8059 (tptp) REVERT: E 1014 GLU cc_start: 0.7039 (mm-30) cc_final: 0.6798 (mm-30) REVERT: E 1018 ARG cc_start: 0.7121 (mtt90) cc_final: 0.6843 (mtt90) REVERT: E 1052 SER cc_start: 0.8126 (m) cc_final: 0.7672 (p) REVERT: E 1056 ARG cc_start: 0.8069 (ttm-80) cc_final: 0.7741 (ttm-80) REVERT: E 1076 ILE cc_start: 0.8698 (OUTLIER) cc_final: 0.8319 (tt) REVERT: E 1183 GLU cc_start: 0.6806 (tt0) cc_final: 0.6586 (tt0) REVERT: E 1210 LYS cc_start: 0.6878 (mttt) cc_final: 0.6305 (mttp) REVERT: E 1219 LEU cc_start: 0.7934 (tp) cc_final: 0.7666 (mm) REVERT: E 1336 THR cc_start: 0.8432 (m) cc_final: 0.8091 (p) REVERT: E 1352 ARG cc_start: 0.7283 (mmt-90) cc_final: 0.7024 (mmt-90) REVERT: E 1362 LYS cc_start: 0.8107 (mttp) cc_final: 0.7817 (mtmt) REVERT: E 1380 MET cc_start: 0.6783 (pmm) cc_final: 0.5839 (pmm) REVERT: E 1391 ARG cc_start: 0.6854 (ttt180) cc_final: 0.6572 (ttt180) REVERT: E 1392 GLN cc_start: 0.7752 (mm-40) cc_final: 0.7507 (mm-40) REVERT: F 1 MET cc_start: 0.6450 (ptp) cc_final: 0.5517 (ptp) REVERT: F 27 GLU cc_start: 0.6993 (OUTLIER) cc_final: 0.6788 (mt-10) REVERT: F 42 TYR cc_start: 0.7573 (m-10) cc_final: 0.6923 (m-80) REVERT: F 64 MET cc_start: 0.7568 (ttp) cc_final: 0.7327 (ttm) REVERT: F 68 ARG cc_start: 0.7867 (ttm110) cc_final: 0.7602 (ttp80) REVERT: F 70 LYS cc_start: 0.7914 (tttt) cc_final: 0.7639 (tttt) REVERT: F 90 GLU cc_start: 0.7353 (tt0) cc_final: 0.6896 (tt0) REVERT: F 101 ILE cc_start: 0.8091 (mt) cc_final: 0.7845 (pt) REVERT: F 158 ARG cc_start: 0.8057 (ttt90) cc_final: 0.7809 (ttt90) REVERT: F 168 LYS cc_start: 0.8134 (tppt) cc_final: 0.7843 (tppp) REVERT: F 184 ASP cc_start: 0.4815 (OUTLIER) cc_final: 0.4531 (m-30) REVERT: F 194 GLU cc_start: 0.7024 (tt0) cc_final: 0.6413 (tm-30) REVERT: F 195 VAL cc_start: 0.8314 (t) cc_final: 0.7541 (m) REVERT: F 219 VAL cc_start: 0.8073 (t) cc_final: 0.7776 (m) REVERT: F 234 GLN cc_start: 0.7316 (tp40) cc_final: 0.6379 (tp40) REVERT: F 260 CYS cc_start: 0.7323 (p) cc_final: 0.7119 (p) REVERT: F 262 ASN cc_start: 0.7712 (p0) cc_final: 0.7345 (t0) REVERT: F 276 MET cc_start: 0.7380 (mtp) cc_final: 0.7073 (mtp) REVERT: F 280 LEU cc_start: 0.7751 (mt) cc_final: 0.7345 (tp) REVERT: F 282 MET cc_start: 0.7650 (ttt) cc_final: 0.7128 (tpp) REVERT: F 283 LEU cc_start: 0.8388 (tp) cc_final: 0.8043 (tt) REVERT: F 284 LEU cc_start: 0.8177 (mp) cc_final: 0.7727 (mt) REVERT: F 301 ARG cc_start: 0.7264 (mtt180) cc_final: 0.6747 (mtm-85) REVERT: F 303 GLU cc_start: 0.6935 (mp0) cc_final: 0.6577 (mp0) REVERT: F 312 GLU cc_start: 0.7130 (mp0) cc_final: 0.6669 (mp0) REVERT: F 328 LEU cc_start: 0.7759 (mt) cc_final: 0.7434 (mt) REVERT: F 425 LEU cc_start: 0.5919 (OUTLIER) cc_final: 0.5051 (tp) REVERT: F 437 MET cc_start: 0.3466 (mtp) cc_final: 0.2951 (ppp) REVERT: F 581 MET cc_start: 0.2550 (tpp) cc_final: 0.1994 (tpp) REVERT: F 723 LYS cc_start: 0.7514 (mttp) cc_final: 0.7172 (mttp) REVERT: F 727 GLN cc_start: 0.8413 (mm-40) cc_final: 0.8171 (tp40) REVERT: F 735 VAL cc_start: 0.8118 (t) cc_final: 0.7882 (m) REVERT: F 739 ARG cc_start: 0.7789 (ttp80) cc_final: 0.7218 (ptm-80) REVERT: F 761 LEU cc_start: 0.8397 (mt) cc_final: 0.8075 (mm) REVERT: F 784 GLU cc_start: 0.7827 (mm-30) cc_final: 0.7310 (mp0) REVERT: F 790 ASN cc_start: 0.7503 (p0) cc_final: 0.7208 (p0) REVERT: F 792 LEU cc_start: 0.8465 (mt) cc_final: 0.7960 (mt) REVERT: F 795 ASP cc_start: 0.7904 (t0) cc_final: 0.7228 (t70) REVERT: F 800 GLU cc_start: 0.7788 (tt0) cc_final: 0.7452 (tt0) REVERT: F 808 LEU cc_start: 0.8050 (mt) cc_final: 0.7676 (mt) REVERT: F 812 TYR cc_start: 0.6915 (m-10) cc_final: 0.6601 (m-10) REVERT: F 817 VAL cc_start: 0.8817 (t) cc_final: 0.8393 (m) REVERT: F 824 ASP cc_start: 0.8118 (t0) cc_final: 0.7732 (t0) REVERT: F 828 TYR cc_start: 0.7549 (m-80) cc_final: 0.6832 (m-80) REVERT: F 831 VAL cc_start: 0.8332 (t) cc_final: 0.7994 (p) REVERT: F 835 MET cc_start: 0.7700 (mmt) cc_final: 0.7331 (mmt) REVERT: F 844 LYS cc_start: 0.8094 (mttt) cc_final: 0.7850 (mttt) REVERT: F 845 GLN cc_start: 0.7751 (mm-40) cc_final: 0.7476 (mm-40) REVERT: F 855 ASP cc_start: 0.7678 (m-30) cc_final: 0.7422 (t0) REVERT: F 857 LYS cc_start: 0.8569 (tttt) cc_final: 0.8277 (tttt) REVERT: F 864 LYS cc_start: 0.8225 (tttp) cc_final: 0.7377 (tttp) REVERT: F 872 SER cc_start: 0.8662 (t) cc_final: 0.7935 (p) REVERT: F 879 LYS cc_start: 0.7011 (mmtm) cc_final: 0.6546 (mmtm) REVERT: F 891 TYR cc_start: 0.7902 (m-10) cc_final: 0.6973 (m-10) REVERT: F 897 LYS cc_start: 0.8417 (mtmt) cc_final: 0.8089 (mtmt) REVERT: F 902 GLU cc_start: 0.7568 (tp30) cc_final: 0.7231 (tp30) REVERT: F 913 TYR cc_start: 0.8415 (m-80) cc_final: 0.7832 (m-80) REVERT: F 915 LYS cc_start: 0.8045 (mmtt) cc_final: 0.7778 (mmtp) REVERT: F 929 SER cc_start: 0.7745 (OUTLIER) cc_final: 0.7391 (m) REVERT: F 939 GLU cc_start: 0.7925 (mp0) cc_final: 0.7677 (mp0) REVERT: F 943 GLU cc_start: 0.6922 (tm-30) cc_final: 0.6489 (tm-30) REVERT: F 958 GLU cc_start: 0.7526 (tp30) cc_final: 0.7170 (tp30) REVERT: F 995 VAL cc_start: 0.8212 (OUTLIER) cc_final: 0.7986 (p) REVERT: F 1002 GLU cc_start: 0.7612 (tt0) cc_final: 0.7361 (tt0) REVERT: F 1033 VAL cc_start: 0.8283 (m) cc_final: 0.8024 (p) REVERT: F 1048 TYR cc_start: 0.8406 (t80) cc_final: 0.8032 (t80) REVERT: F 1057 ARG cc_start: 0.7880 (mmt90) cc_final: 0.7413 (mmt90) REVERT: F 1063 LYS cc_start: 0.8355 (mmtt) cc_final: 0.8015 (mmtt) REVERT: F 1067 LYS cc_start: 0.8600 (mttt) cc_final: 0.8047 (mtpp) REVERT: F 1095 GLU cc_start: 0.7845 (mt-10) cc_final: 0.7308 (mm-30) REVERT: F 1137 THR cc_start: 0.8310 (t) cc_final: 0.7827 (t) REVERT: G 19 THR cc_start: 0.8868 (m) cc_final: 0.8649 (p) REVERT: G 36 ARG cc_start: 0.7646 (mtm180) cc_final: 0.7280 (mtm180) REVERT: G 66 GLN cc_start: 0.7612 (tt0) cc_final: 0.6864 (tt0) REVERT: H 265 ILE cc_start: 0.4987 (OUTLIER) cc_final: 0.4683 (pt) outliers start: 91 outliers final: 65 residues processed: 1155 average time/residue: 0.2636 time to fit residues: 486.7612 Evaluate side-chains 1172 residues out of total 4472 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 82 poor density : 1090 time to evaluate : 1.456 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 LYS Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 432 MET Chi-restraints excluded: chain A residue 465 SER Chi-restraints excluded: chain A residue 466 ILE Chi-restraints excluded: chain A residue 546 THR Chi-restraints excluded: chain A residue 585 TRP Chi-restraints excluded: chain A residue 612 THR Chi-restraints excluded: chain A residue 617 ASN Chi-restraints excluded: chain A residue 731 SER Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 1026 CYS Chi-restraints excluded: chain A residue 1067 ASP Chi-restraints excluded: chain A residue 1076 ILE Chi-restraints excluded: chain A residue 1085 VAL Chi-restraints excluded: chain A residue 1135 ASN Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain A residue 1142 GLU Chi-restraints excluded: chain A residue 1153 SER Chi-restraints excluded: chain A residue 1212 LEU Chi-restraints excluded: chain A residue 1246 VAL Chi-restraints excluded: chain A residue 1308 MET Chi-restraints excluded: chain B residue 11 LYS Chi-restraints excluded: chain B residue 45 THR Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 179 CYS Chi-restraints excluded: chain B residue 198 ARG Chi-restraints excluded: chain B residue 313 CYS Chi-restraints excluded: chain B residue 425 LEU Chi-restraints excluded: chain B residue 659 ILE Chi-restraints excluded: chain B residue 814 LEU Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 873 MET Chi-restraints excluded: chain B residue 884 ILE Chi-restraints excluded: chain B residue 894 THR Chi-restraints excluded: chain B residue 995 VAL Chi-restraints excluded: chain B residue 1006 VAL Chi-restraints excluded: chain B residue 1089 ILE Chi-restraints excluded: chain C residue 3 GLN Chi-restraints excluded: chain D residue 157 HIS Chi-restraints excluded: chain D residue 242 LEU Chi-restraints excluded: chain D residue 265 ILE Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 23 LYS Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 55 ASP Chi-restraints excluded: chain E residue 185 GLN Chi-restraints excluded: chain E residue 362 LEU Chi-restraints excluded: chain E residue 394 HIS Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 415 MET Chi-restraints excluded: chain E residue 432 MET Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 585 TRP Chi-restraints excluded: chain E residue 612 THR Chi-restraints excluded: chain E residue 1026 CYS Chi-restraints excluded: chain E residue 1076 ILE Chi-restraints excluded: chain E residue 1085 VAL Chi-restraints excluded: chain E residue 1117 LEU Chi-restraints excluded: chain E residue 1141 LEU Chi-restraints excluded: chain E residue 1212 LEU Chi-restraints excluded: chain E residue 1308 MET Chi-restraints excluded: chain F residue 27 GLU Chi-restraints excluded: chain F residue 45 THR Chi-restraints excluded: chain F residue 184 ASP Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 336 LEU Chi-restraints excluded: chain F residue 354 THR Chi-restraints excluded: chain F residue 425 LEU Chi-restraints excluded: chain F residue 659 ILE Chi-restraints excluded: chain F residue 728 GLU Chi-restraints excluded: chain F residue 894 THR Chi-restraints excluded: chain F residue 929 SER Chi-restraints excluded: chain F residue 954 MET Chi-restraints excluded: chain F residue 995 VAL Chi-restraints excluded: chain F residue 1006 VAL Chi-restraints excluded: chain H residue 157 HIS Chi-restraints excluded: chain H residue 242 LEU Chi-restraints excluded: chain H residue 265 ILE Chi-restraints excluded: chain H residue 283 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 506 random chunks: chunk 315 optimal weight: 0.0000 chunk 358 optimal weight: 0.9980 chunk 267 optimal weight: 0.3980 chunk 26 optimal weight: 3.9990 chunk 399 optimal weight: 0.8980 chunk 123 optimal weight: 4.9990 chunk 336 optimal weight: 2.9990 chunk 431 optimal weight: 7.9990 chunk 414 optimal weight: 2.9990 chunk 42 optimal weight: 0.9980 chunk 105 optimal weight: 0.0000 overall best weight: 0.4588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 332 GLN A 519 HIS A 602 GLN ** A 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1132 ASN A1134 HIS A1289 HIS ** A1371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 332 GLN C 66 GLN E 519 HIS ** E 602 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1134 HIS ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 796 GLN F1034 ASN G 66 GLN ** H 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4243 r_free = 0.4243 target = 0.175589 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3757 r_free = 0.3757 target = 0.138279 restraints weight = 70066.584| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3820 r_free = 0.3820 target = 0.143055 restraints weight = 33531.914| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3859 r_free = 0.3859 target = 0.146080 restraints weight = 19795.539| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 46)----------------| | r_work = 0.3885 r_free = 0.3885 target = 0.148045 restraints weight = 13559.083| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 39)----------------| | r_work = 0.3901 r_free = 0.3901 target = 0.149294 restraints weight = 10459.272| |-----------------------------------------------------------------------------| r_work (final): 0.3884 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6729 moved from start: 0.4227 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 41108 Z= 0.115 Angle : 0.659 12.136 55692 Z= 0.332 Chirality : 0.045 0.304 6294 Planarity : 0.004 0.053 7182 Dihedral : 5.022 26.422 5460 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 10.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.49 % Favored : 92.51 % Rotamer: Outliers : 1.90 % Allowed : 17.11 % Favored : 80.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.12 (0.12), residues: 5044 helix: -0.36 (0.14), residues: 1386 sheet: -1.20 (0.16), residues: 1072 loop : -2.11 (0.12), residues: 2586 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG E 485 TYR 0.034 0.001 TYR E 49 PHE 0.029 0.001 PHE F1076 TRP 0.038 0.002 TRP D 137 HIS 0.005 0.001 HIS F 789 Details of bonding type rmsd covalent geometry : bond 0.00260 (41104) covalent geometry : angle 0.65899 (55684) SS BOND : bond 0.00446 ( 4) SS BOND : angle 1.72612 ( 8) hydrogen bonds : bond 0.03142 ( 1182) hydrogen bonds : angle 5.12439 ( 3270) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1190 residues out of total 4472 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 85 poor density : 1105 time to evaluate : 1.430 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.5867 (mpt) cc_final: 0.5625 (mpt) REVERT: A 23 LYS cc_start: 0.7582 (pttt) cc_final: 0.7284 (pttt) REVERT: A 155 MET cc_start: 0.6196 (mmp) cc_final: 0.5689 (mmt) REVERT: A 176 LEU cc_start: 0.8570 (mt) cc_final: 0.8297 (mt) REVERT: A 181 GLU cc_start: 0.8181 (mt-10) cc_final: 0.7907 (pt0) REVERT: A 331 LEU cc_start: 0.7992 (mt) cc_final: 0.7757 (mt) REVERT: A 347 PHE cc_start: 0.8249 (m-10) cc_final: 0.7596 (m-80) REVERT: A 354 GLU cc_start: 0.8217 (mt-10) cc_final: 0.7888 (pt0) REVERT: A 376 LYS cc_start: 0.8158 (tttt) cc_final: 0.7712 (mttm) REVERT: A 377 HIS cc_start: 0.8140 (t70) cc_final: 0.7779 (t-90) REVERT: A 381 LEU cc_start: 0.8195 (mt) cc_final: 0.7596 (tp) REVERT: A 415 MET cc_start: 0.7674 (mtm) cc_final: 0.7163 (tpp) REVERT: A 427 MET cc_start: 0.7504 (mmm) cc_final: 0.7146 (mmm) REVERT: A 449 MET cc_start: 0.7562 (mmm) cc_final: 0.6814 (tpp) REVERT: A 461 THR cc_start: 0.7570 (t) cc_final: 0.6860 (m) REVERT: A 462 MET cc_start: 0.7284 (mmm) cc_final: 0.6538 (mmm) REVERT: A 466 ILE cc_start: 0.8814 (mp) cc_final: 0.8600 (mp) REVERT: A 485 ARG cc_start: 0.7849 (mmt90) cc_final: 0.7429 (mtp85) REVERT: A 489 LEU cc_start: 0.8588 (tt) cc_final: 0.8200 (tp) REVERT: A 493 LEU cc_start: 0.8154 (mt) cc_final: 0.7752 (mt) REVERT: A 562 SER cc_start: 0.7526 (m) cc_final: 0.7234 (p) REVERT: A 571 MET cc_start: 0.7140 (tpp) cc_final: 0.6212 (tpp) REVERT: A 574 PHE cc_start: 0.7460 (t80) cc_final: 0.6969 (t80) REVERT: A 582 GLN cc_start: 0.8060 (mm-40) cc_final: 0.7754 (mp10) REVERT: A 589 GLU cc_start: 0.7070 (mm-30) cc_final: 0.6653 (mm-30) REVERT: A 594 LEU cc_start: 0.8408 (mt) cc_final: 0.8032 (mt) REVERT: A 598 GLN cc_start: 0.7076 (pp30) cc_final: 0.6794 (pp30) REVERT: A 599 LEU cc_start: 0.7628 (tp) cc_final: 0.7136 (tp) REVERT: A 622 PHE cc_start: 0.7869 (m-80) cc_final: 0.7566 (m-80) REVERT: A 635 LYS cc_start: 0.8367 (mtmt) cc_final: 0.8084 (ttmm) REVERT: A 679 LYS cc_start: 0.8596 (mtmt) cc_final: 0.8048 (mmmm) REVERT: A 683 GLN cc_start: 0.8034 (mm-40) cc_final: 0.7686 (mm-40) REVERT: A 724 LYS cc_start: 0.8423 (tttt) cc_final: 0.8122 (ttpt) REVERT: A 733 ASN cc_start: 0.7617 (t0) cc_final: 0.7358 (t0) REVERT: A 743 SER cc_start: 0.8274 (m) cc_final: 0.7823 (t) REVERT: A 749 THR cc_start: 0.8704 (t) cc_final: 0.8478 (p) REVERT: A 755 ARG cc_start: 0.8105 (mtm-85) cc_final: 0.7496 (mtm-85) REVERT: A 760 LYS cc_start: 0.8431 (tttt) cc_final: 0.7919 (tttm) REVERT: A 767 ARG cc_start: 0.7746 (mtm-85) cc_final: 0.7454 (mtp180) REVERT: A 773 GLN cc_start: 0.7590 (tm-30) cc_final: 0.7075 (tp40) REVERT: A 775 ILE cc_start: 0.8583 (tt) cc_final: 0.8310 (mt) REVERT: A 777 LYS cc_start: 0.8239 (mmtt) cc_final: 0.7851 (mmmt) REVERT: A 787 GLN cc_start: 0.7716 (mm-40) cc_final: 0.7373 (mm-40) REVERT: A 789 LEU cc_start: 0.7570 (mp) cc_final: 0.7346 (mt) REVERT: A 804 LYS cc_start: 0.7645 (pttp) cc_final: 0.7165 (pttp) REVERT: A 807 LYS cc_start: 0.7813 (mttt) cc_final: 0.7507 (mttt) REVERT: A 842 ARG cc_start: 0.7176 (mmt90) cc_final: 0.6765 (mmt90) REVERT: A 876 LEU cc_start: 0.7275 (OUTLIER) cc_final: 0.7061 (tp) REVERT: A 1014 GLU cc_start: 0.7090 (mm-30) cc_final: 0.6767 (mm-30) REVERT: A 1039 GLU cc_start: 0.7543 (pt0) cc_final: 0.7282 (pt0) REVERT: A 1052 SER cc_start: 0.8138 (m) cc_final: 0.7666 (p) REVERT: A 1056 ARG cc_start: 0.8206 (ttm-80) cc_final: 0.7872 (tpp80) REVERT: A 1071 PHE cc_start: 0.7869 (m-80) cc_final: 0.7517 (m-80) REVERT: A 1076 ILE cc_start: 0.8642 (OUTLIER) cc_final: 0.8357 (tt) REVERT: A 1107 PHE cc_start: 0.7470 (m-80) cc_final: 0.6738 (m-80) REVERT: A 1156 TRP cc_start: 0.7574 (p90) cc_final: 0.7141 (p90) REVERT: A 1166 MET cc_start: 0.7901 (mmm) cc_final: 0.7504 (tpp) REVERT: A 1173 LYS cc_start: 0.8276 (mptm) cc_final: 0.7954 (mmtm) REVERT: A 1183 GLU cc_start: 0.6954 (tt0) cc_final: 0.6675 (tt0) REVERT: A 1191 ARG cc_start: 0.7905 (mtt-85) cc_final: 0.7645 (mtt180) REVERT: A 1210 LYS cc_start: 0.6253 (mttt) cc_final: 0.5038 (mttm) REVERT: A 1219 LEU cc_start: 0.7689 (tp) cc_final: 0.7281 (tp) REVERT: A 1222 ASN cc_start: 0.8366 (m-40) cc_final: 0.8163 (m-40) REVERT: A 1223 TYR cc_start: 0.6980 (m-80) cc_final: 0.6673 (m-80) REVERT: A 1280 TRP cc_start: 0.7874 (m100) cc_final: 0.7530 (m100) REVERT: A 1352 ARG cc_start: 0.7282 (mmt-90) cc_final: 0.7081 (mmt-90) REVERT: A 1362 LYS cc_start: 0.7921 (mttp) cc_final: 0.7648 (mtmt) REVERT: A 1365 TYR cc_start: 0.8396 (m-80) cc_final: 0.8080 (m-80) REVERT: A 1391 ARG cc_start: 0.7053 (ttt180) cc_final: 0.6840 (ttt180) REVERT: B 16 ASN cc_start: 0.7385 (m110) cc_final: 0.6905 (p0) REVERT: B 40 GLU cc_start: 0.6935 (mt-10) cc_final: 0.6522 (mp0) REVERT: B 64 MET cc_start: 0.7490 (ttp) cc_final: 0.7275 (ttm) REVERT: B 68 ARG cc_start: 0.7688 (ttm110) cc_final: 0.7354 (ttp80) REVERT: B 90 GLU cc_start: 0.7215 (tt0) cc_final: 0.6663 (pt0) REVERT: B 101 ILE cc_start: 0.8387 (OUTLIER) cc_final: 0.8006 (pt) REVERT: B 131 ILE cc_start: 0.8115 (mt) cc_final: 0.7885 (mm) REVERT: B 141 LYS cc_start: 0.7384 (tppt) cc_final: 0.6915 (tppt) REVERT: B 166 ASP cc_start: 0.7583 (t0) cc_final: 0.7380 (t0) REVERT: B 178 ILE cc_start: 0.8189 (mt) cc_final: 0.7842 (pt) REVERT: B 194 GLU cc_start: 0.6883 (tt0) cc_final: 0.6331 (tm-30) REVERT: B 196 SER cc_start: 0.8139 (t) cc_final: 0.7559 (p) REVERT: B 234 GLN cc_start: 0.7219 (tp40) cc_final: 0.6970 (tm-30) REVERT: B 235 GLU cc_start: 0.7303 (mm-30) cc_final: 0.6596 (tm-30) REVERT: B 248 ILE cc_start: 0.7813 (pt) cc_final: 0.7538 (mm) REVERT: B 257 THR cc_start: 0.8308 (p) cc_final: 0.7635 (t) REVERT: B 262 ASN cc_start: 0.7929 (p0) cc_final: 0.7568 (t0) REVERT: B 275 ASP cc_start: 0.6760 (p0) cc_final: 0.6391 (p0) REVERT: B 276 MET cc_start: 0.7632 (mtp) cc_final: 0.7167 (mtp) REVERT: B 279 ARG cc_start: 0.7748 (mtm-85) cc_final: 0.7312 (mtm-85) REVERT: B 301 ARG cc_start: 0.7290 (mtt180) cc_final: 0.6680 (mtm-85) REVERT: B 312 GLU cc_start: 0.6741 (mp0) cc_final: 0.6500 (mp0) REVERT: B 319 ASN cc_start: 0.7944 (m-40) cc_final: 0.7677 (t0) REVERT: B 328 LEU cc_start: 0.7720 (mt) cc_final: 0.7392 (mt) REVERT: B 425 LEU cc_start: 0.5607 (OUTLIER) cc_final: 0.4790 (tp) REVERT: B 437 MET cc_start: 0.2828 (mmt) cc_final: 0.1171 (ppp) REVERT: B 534 MET cc_start: 0.4092 (mmp) cc_final: 0.3614 (mmp) REVERT: B 736 LEU cc_start: 0.8561 (mt) cc_final: 0.8340 (mm) REVERT: B 739 ARG cc_start: 0.7643 (ttp-110) cc_final: 0.7162 (ptm-80) REVERT: B 752 LEU cc_start: 0.8329 (mp) cc_final: 0.8014 (mp) REVERT: B 766 SER cc_start: 0.8863 (t) cc_final: 0.8586 (p) REVERT: B 784 GLU cc_start: 0.7742 (mm-30) cc_final: 0.7330 (mp0) REVERT: B 792 LEU cc_start: 0.8546 (mt) cc_final: 0.7984 (mp) REVERT: B 800 GLU cc_start: 0.7753 (tt0) cc_final: 0.7484 (tt0) REVERT: B 808 LEU cc_start: 0.8157 (mt) cc_final: 0.7655 (mt) REVERT: B 811 GLU cc_start: 0.7231 (tt0) cc_final: 0.6961 (tt0) REVERT: B 812 TYR cc_start: 0.7199 (m-10) cc_final: 0.6904 (m-10) REVERT: B 817 VAL cc_start: 0.8770 (t) cc_final: 0.8226 (m) REVERT: B 851 PHE cc_start: 0.7971 (m-80) cc_final: 0.7757 (m-80) REVERT: B 864 LYS cc_start: 0.8202 (tttp) cc_final: 0.7630 (ttmm) REVERT: B 872 SER cc_start: 0.8681 (t) cc_final: 0.8170 (m) REVERT: B 879 LYS cc_start: 0.7061 (mmtm) cc_final: 0.6571 (mmtm) REVERT: B 891 TYR cc_start: 0.7825 (m-10) cc_final: 0.7078 (m-10) REVERT: B 897 LYS cc_start: 0.8397 (mtmt) cc_final: 0.7348 (mtmt) REVERT: B 899 LEU cc_start: 0.7756 (mt) cc_final: 0.7296 (mt) REVERT: B 943 GLU cc_start: 0.6696 (tm-30) cc_final: 0.6453 (tm-30) REVERT: B 959 ILE cc_start: 0.8471 (mt) cc_final: 0.8161 (mp) REVERT: B 969 GLU cc_start: 0.7180 (tt0) cc_final: 0.6853 (tt0) REVERT: B 989 ARG cc_start: 0.7405 (ptm160) cc_final: 0.7015 (mtt90) REVERT: C 2 GLU cc_start: 0.6482 (tt0) cc_final: 0.5890 (tt0) REVERT: C 19 THR cc_start: 0.8961 (m) cc_final: 0.8647 (p) REVERT: C 20 LEU cc_start: 0.8583 (mt) cc_final: 0.8229 (mt) REVERT: C 21 GLU cc_start: 0.7931 (mt-10) cc_final: 0.7665 (mp0) REVERT: D 157 HIS cc_start: 0.4258 (OUTLIER) cc_final: 0.4017 (m-70) REVERT: D 265 ILE cc_start: 0.5007 (OUTLIER) cc_final: 0.4739 (pt) REVERT: E 11 LYS cc_start: 0.6685 (mmmt) cc_final: 0.6467 (mtmm) REVERT: E 23 LYS cc_start: 0.7745 (OUTLIER) cc_final: 0.7189 (pttp) REVERT: E 31 MET cc_start: 0.5555 (mpp) cc_final: 0.5101 (mpp) REVERT: E 98 GLU cc_start: 0.7690 (mt-10) cc_final: 0.7335 (mt-10) REVERT: E 113 MET cc_start: 0.6392 (ttp) cc_final: 0.6171 (ttp) REVERT: E 168 ASN cc_start: 0.8761 (m-40) cc_final: 0.8274 (m110) REVERT: E 176 LEU cc_start: 0.8717 (mt) cc_final: 0.8400 (pp) REVERT: E 177 ARG cc_start: 0.7945 (mmt90) cc_final: 0.7495 (mmm160) REVERT: E 180 ARG cc_start: 0.8272 (tpt90) cc_final: 0.8023 (tpt90) REVERT: E 328 ARG cc_start: 0.8084 (ttm170) cc_final: 0.7557 (ptm160) REVERT: E 331 LEU cc_start: 0.8045 (mt) cc_final: 0.7810 (mt) REVERT: E 347 PHE cc_start: 0.8208 (m-10) cc_final: 0.7585 (m-80) REVERT: E 357 MET cc_start: 0.7058 (mtt) cc_final: 0.6617 (mtt) REVERT: E 369 LEU cc_start: 0.7872 (tp) cc_final: 0.7026 (tp) REVERT: E 376 LYS cc_start: 0.8202 (tttt) cc_final: 0.7793 (mttp) REVERT: E 377 HIS cc_start: 0.8200 (t70) cc_final: 0.7969 (t70) REVERT: E 390 GLU cc_start: 0.7908 (mt-10) cc_final: 0.7529 (mm-30) REVERT: E 427 MET cc_start: 0.7646 (mmm) cc_final: 0.7301 (mmm) REVERT: E 450 GLU cc_start: 0.6927 (tp30) cc_final: 0.6278 (tp30) REVERT: E 484 ARG cc_start: 0.7501 (ttm110) cc_final: 0.6911 (ttm110) REVERT: E 489 LEU cc_start: 0.8628 (tt) cc_final: 0.8384 (tp) REVERT: E 493 LEU cc_start: 0.8109 (mt) cc_final: 0.7614 (mt) REVERT: E 494 GLU cc_start: 0.6734 (mp0) cc_final: 0.6364 (mp0) REVERT: E 535 LYS cc_start: 0.7948 (tptt) cc_final: 0.7660 (tppt) REVERT: E 562 SER cc_start: 0.7398 (m) cc_final: 0.7159 (p) REVERT: E 571 MET cc_start: 0.7164 (tpp) cc_final: 0.6195 (tpp) REVERT: E 572 MET cc_start: 0.7937 (mtp) cc_final: 0.7709 (mtp) REVERT: E 589 GLU cc_start: 0.7200 (mm-30) cc_final: 0.6827 (mm-30) REVERT: E 621 ARG cc_start: 0.7562 (ttt-90) cc_final: 0.7018 (ttp80) REVERT: E 622 PHE cc_start: 0.7843 (m-80) cc_final: 0.7520 (m-10) REVERT: E 638 LEU cc_start: 0.8443 (mt) cc_final: 0.8221 (mt) REVERT: E 679 LYS cc_start: 0.8617 (mtmt) cc_final: 0.8263 (mtpp) REVERT: E 733 ASN cc_start: 0.7773 (t0) cc_final: 0.7446 (t0) REVERT: E 755 ARG cc_start: 0.8037 (mtm-85) cc_final: 0.7225 (mtm-85) REVERT: E 760 LYS cc_start: 0.8394 (tttt) cc_final: 0.7639 (tttm) REVERT: E 767 ARG cc_start: 0.7829 (mtm-85) cc_final: 0.7487 (mtp180) REVERT: E 773 GLN cc_start: 0.7341 (tm-30) cc_final: 0.6775 (tp40) REVERT: E 777 LYS cc_start: 0.8318 (mmtt) cc_final: 0.7882 (mmmt) REVERT: E 787 GLN cc_start: 0.7859 (mm-40) cc_final: 0.7455 (mm-40) REVERT: E 808 TYR cc_start: 0.8034 (m-80) cc_final: 0.7361 (m-80) REVERT: E 811 GLU cc_start: 0.7653 (tt0) cc_final: 0.7291 (tp30) REVERT: E 813 ILE cc_start: 0.8636 (mt) cc_final: 0.8405 (tt) REVERT: E 872 LYS cc_start: 0.8403 (tptp) cc_final: 0.8010 (tptp) REVERT: E 1014 GLU cc_start: 0.7013 (mm-30) cc_final: 0.6783 (mm-30) REVERT: E 1018 ARG cc_start: 0.7108 (mtt90) cc_final: 0.6830 (mtt90) REVERT: E 1052 SER cc_start: 0.8121 (m) cc_final: 0.7681 (p) REVERT: E 1056 ARG cc_start: 0.8049 (ttm-80) cc_final: 0.7743 (ttm-80) REVERT: E 1062 LYS cc_start: 0.7574 (mtpp) cc_final: 0.7238 (mtpp) REVERT: E 1071 PHE cc_start: 0.7990 (m-80) cc_final: 0.7409 (m-80) REVERT: E 1076 ILE cc_start: 0.8688 (OUTLIER) cc_final: 0.8314 (tt) REVERT: E 1183 GLU cc_start: 0.6839 (tt0) cc_final: 0.6624 (tt0) REVERT: E 1210 LYS cc_start: 0.6763 (mttt) cc_final: 0.6343 (mttp) REVERT: E 1219 LEU cc_start: 0.7937 (tp) cc_final: 0.7477 (tp) REVERT: E 1336 THR cc_start: 0.8431 (m) cc_final: 0.8043 (p) REVERT: E 1352 ARG cc_start: 0.7275 (mmt-90) cc_final: 0.7010 (mmt-90) REVERT: E 1362 LYS cc_start: 0.8120 (mttp) cc_final: 0.7856 (mtmt) REVERT: E 1391 ARG cc_start: 0.6811 (ttt180) cc_final: 0.6523 (ttt180) REVERT: E 1392 GLN cc_start: 0.7738 (mm-40) cc_final: 0.7496 (mm-40) REVERT: F 1 MET cc_start: 0.6494 (ptp) cc_final: 0.5517 (ptp) REVERT: F 31 LEU cc_start: 0.8137 (tp) cc_final: 0.7906 (tt) REVERT: F 42 TYR cc_start: 0.7559 (m-10) cc_final: 0.6906 (m-80) REVERT: F 64 MET cc_start: 0.7535 (ttp) cc_final: 0.7328 (ttm) REVERT: F 68 ARG cc_start: 0.7855 (ttm110) cc_final: 0.7594 (ttp80) REVERT: F 70 LYS cc_start: 0.7909 (tttt) cc_final: 0.7638 (tttt) REVERT: F 90 GLU cc_start: 0.7387 (tt0) cc_final: 0.6925 (tt0) REVERT: F 101 ILE cc_start: 0.8093 (mt) cc_final: 0.7845 (pt) REVERT: F 158 ARG cc_start: 0.8097 (ttt90) cc_final: 0.7859 (tpt170) REVERT: F 168 LYS cc_start: 0.8097 (tppt) cc_final: 0.7799 (tppp) REVERT: F 184 ASP cc_start: 0.4814 (OUTLIER) cc_final: 0.4528 (m-30) REVERT: F 194 GLU cc_start: 0.7098 (tt0) cc_final: 0.6483 (tm-30) REVERT: F 219 VAL cc_start: 0.8075 (t) cc_final: 0.7781 (m) REVERT: F 234 GLN cc_start: 0.7319 (tp40) cc_final: 0.6391 (tp40) REVERT: F 260 CYS cc_start: 0.7305 (p) cc_final: 0.7096 (p) REVERT: F 262 ASN cc_start: 0.7793 (p0) cc_final: 0.7402 (t0) REVERT: F 276 MET cc_start: 0.7320 (mtp) cc_final: 0.7089 (mtp) REVERT: F 280 LEU cc_start: 0.7779 (mt) cc_final: 0.7361 (tp) REVERT: F 282 MET cc_start: 0.7602 (ttt) cc_final: 0.7077 (tpp) REVERT: F 283 LEU cc_start: 0.8394 (tp) cc_final: 0.8027 (tt) REVERT: F 284 LEU cc_start: 0.8165 (mp) cc_final: 0.7693 (mt) REVERT: F 301 ARG cc_start: 0.7257 (mtt180) cc_final: 0.6747 (mtm-85) REVERT: F 303 GLU cc_start: 0.6956 (mp0) cc_final: 0.6613 (mp0) REVERT: F 312 GLU cc_start: 0.7157 (mp0) cc_final: 0.6715 (mp0) REVERT: F 328 LEU cc_start: 0.7784 (mt) cc_final: 0.7448 (mt) REVERT: F 425 LEU cc_start: 0.5988 (OUTLIER) cc_final: 0.5169 (tp) REVERT: F 437 MET cc_start: 0.3517 (mtp) cc_final: 0.3004 (ppp) REVERT: F 581 MET cc_start: 0.2517 (tpp) cc_final: 0.1948 (tpp) REVERT: F 723 LYS cc_start: 0.7524 (mttp) cc_final: 0.7147 (mttp) REVERT: F 727 GLN cc_start: 0.8342 (mm-40) cc_final: 0.8142 (tp40) REVERT: F 735 VAL cc_start: 0.8106 (t) cc_final: 0.7872 (m) REVERT: F 739 ARG cc_start: 0.7763 (ttp80) cc_final: 0.7251 (ptm-80) REVERT: F 790 ASN cc_start: 0.7534 (p0) cc_final: 0.7267 (p0) REVERT: F 792 LEU cc_start: 0.8424 (mt) cc_final: 0.7974 (mt) REVERT: F 795 ASP cc_start: 0.7912 (t0) cc_final: 0.7236 (t70) REVERT: F 800 GLU cc_start: 0.7766 (tt0) cc_final: 0.7453 (tt0) REVERT: F 808 LEU cc_start: 0.8040 (mt) cc_final: 0.7676 (mt) REVERT: F 812 TYR cc_start: 0.6867 (m-10) cc_final: 0.6542 (m-10) REVERT: F 817 VAL cc_start: 0.8911 (t) cc_final: 0.8365 (m) REVERT: F 824 ASP cc_start: 0.8068 (t0) cc_final: 0.7686 (t0) REVERT: F 828 TYR cc_start: 0.7451 (m-80) cc_final: 0.6712 (m-80) REVERT: F 831 VAL cc_start: 0.8330 (t) cc_final: 0.7998 (p) REVERT: F 835 MET cc_start: 0.7706 (mmt) cc_final: 0.7410 (mmt) REVERT: F 844 LYS cc_start: 0.8097 (mttt) cc_final: 0.7846 (mttt) REVERT: F 845 GLN cc_start: 0.7730 (mm-40) cc_final: 0.6861 (mm-40) REVERT: F 855 ASP cc_start: 0.7658 (m-30) cc_final: 0.7433 (t0) REVERT: F 857 LYS cc_start: 0.8550 (tttt) cc_final: 0.8283 (tttt) REVERT: F 864 LYS cc_start: 0.8185 (tttp) cc_final: 0.7414 (tttp) REVERT: F 872 SER cc_start: 0.8733 (t) cc_final: 0.8075 (p) REVERT: F 879 LYS cc_start: 0.7093 (mmtm) cc_final: 0.6634 (mmtm) REVERT: F 891 TYR cc_start: 0.7901 (m-10) cc_final: 0.6959 (m-10) REVERT: F 897 LYS cc_start: 0.8401 (mtmt) cc_final: 0.8089 (mtmt) REVERT: F 902 GLU cc_start: 0.7592 (tp30) cc_final: 0.7235 (tp30) REVERT: F 913 TYR cc_start: 0.8399 (m-80) cc_final: 0.7946 (m-80) REVERT: F 915 LYS cc_start: 0.7996 (mmtt) cc_final: 0.7764 (mmtp) REVERT: F 929 SER cc_start: 0.7579 (OUTLIER) cc_final: 0.7201 (m) REVERT: F 943 GLU cc_start: 0.6769 (tm-30) cc_final: 0.6367 (tm-30) REVERT: F 995 VAL cc_start: 0.8225 (OUTLIER) cc_final: 0.7980 (p) REVERT: F 1002 GLU cc_start: 0.7642 (tt0) cc_final: 0.7409 (tt0) REVERT: F 1033 VAL cc_start: 0.8264 (m) cc_final: 0.7938 (p) REVERT: F 1048 TYR cc_start: 0.8395 (t80) cc_final: 0.8017 (t80) REVERT: F 1057 ARG cc_start: 0.7828 (mmt90) cc_final: 0.7384 (mmt90) REVERT: F 1063 LYS cc_start: 0.8309 (mmtt) cc_final: 0.7986 (mmtt) REVERT: F 1067 LYS cc_start: 0.8592 (mttt) cc_final: 0.8029 (mtpp) REVERT: F 1095 GLU cc_start: 0.7798 (mt-10) cc_final: 0.7117 (mm-30) REVERT: G 19 THR cc_start: 0.8866 (m) cc_final: 0.8545 (p) REVERT: G 21 GLU cc_start: 0.7988 (mt-10) cc_final: 0.7702 (mp0) REVERT: G 36 ARG cc_start: 0.7642 (mtm180) cc_final: 0.7268 (mtm180) REVERT: G 64 LEU cc_start: 0.8088 (mt) cc_final: 0.7665 (mt) REVERT: H 265 ILE cc_start: 0.4957 (OUTLIER) cc_final: 0.4648 (pt) outliers start: 85 outliers final: 67 residues processed: 1142 average time/residue: 0.2511 time to fit residues: 457.3685 Evaluate side-chains 1172 residues out of total 4472 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 80 poor density : 1092 time to evaluate : 1.476 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 432 MET Chi-restraints excluded: chain A residue 465 SER Chi-restraints excluded: chain A residue 546 THR Chi-restraints excluded: chain A residue 585 TRP Chi-restraints excluded: chain A residue 592 LEU Chi-restraints excluded: chain A residue 612 THR Chi-restraints excluded: chain A residue 617 ASN Chi-restraints excluded: chain A residue 731 SER Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 1026 CYS Chi-restraints excluded: chain A residue 1067 ASP Chi-restraints excluded: chain A residue 1076 ILE Chi-restraints excluded: chain A residue 1085 VAL Chi-restraints excluded: chain A residue 1135 ASN Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain A residue 1142 GLU Chi-restraints excluded: chain A residue 1153 SER Chi-restraints excluded: chain A residue 1212 LEU Chi-restraints excluded: chain A residue 1246 VAL Chi-restraints excluded: chain A residue 1308 MET Chi-restraints excluded: chain B residue 11 LYS Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 179 CYS Chi-restraints excluded: chain B residue 198 ARG Chi-restraints excluded: chain B residue 218 MET Chi-restraints excluded: chain B residue 313 CYS Chi-restraints excluded: chain B residue 425 LEU Chi-restraints excluded: chain B residue 593 MET Chi-restraints excluded: chain B residue 659 ILE Chi-restraints excluded: chain B residue 814 LEU Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 873 MET Chi-restraints excluded: chain B residue 884 ILE Chi-restraints excluded: chain B residue 995 VAL Chi-restraints excluded: chain B residue 1006 VAL Chi-restraints excluded: chain B residue 1089 ILE Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain C residue 3 GLN Chi-restraints excluded: chain C residue 66 GLN Chi-restraints excluded: chain D residue 157 HIS Chi-restraints excluded: chain D residue 242 LEU Chi-restraints excluded: chain D residue 265 ILE Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 23 LYS Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 362 LEU Chi-restraints excluded: chain E residue 394 HIS Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 415 MET Chi-restraints excluded: chain E residue 432 MET Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 585 TRP Chi-restraints excluded: chain E residue 612 THR Chi-restraints excluded: chain E residue 1026 CYS Chi-restraints excluded: chain E residue 1076 ILE Chi-restraints excluded: chain E residue 1085 VAL Chi-restraints excluded: chain E residue 1117 LEU Chi-restraints excluded: chain E residue 1212 LEU Chi-restraints excluded: chain F residue 45 THR Chi-restraints excluded: chain F residue 184 ASP Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 336 LEU Chi-restraints excluded: chain F residue 354 THR Chi-restraints excluded: chain F residue 425 LEU Chi-restraints excluded: chain F residue 659 ILE Chi-restraints excluded: chain F residue 728 GLU Chi-restraints excluded: chain F residue 884 ILE Chi-restraints excluded: chain F residue 894 THR Chi-restraints excluded: chain F residue 929 SER Chi-restraints excluded: chain F residue 954 MET Chi-restraints excluded: chain F residue 995 VAL Chi-restraints excluded: chain F residue 1006 VAL Chi-restraints excluded: chain G residue 66 GLN Chi-restraints excluded: chain H residue 157 HIS Chi-restraints excluded: chain H residue 242 LEU Chi-restraints excluded: chain H residue 265 ILE Chi-restraints excluded: chain H residue 283 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 506 random chunks: chunk 186 optimal weight: 0.0020 chunk 444 optimal weight: 0.8980 chunk 388 optimal weight: 2.9990 chunk 272 optimal weight: 1.9990 chunk 465 optimal weight: 0.0870 chunk 413 optimal weight: 3.9990 chunk 7 optimal weight: 3.9990 chunk 436 optimal weight: 0.9980 chunk 144 optimal weight: 2.9990 chunk 55 optimal weight: 0.3980 chunk 50 optimal weight: 0.9990 overall best weight: 0.4766 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 519 HIS A 602 GLN A 609 ASN ** A 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1132 ASN A1134 HIS A1289 HIS ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 240 HIS B 796 GLN C 66 GLN E 519 HIS ** E 602 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 332 GLN F 711 HIS ** H 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4241 r_free = 0.4241 target = 0.175320 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3760 r_free = 0.3760 target = 0.138454 restraints weight = 70326.016| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3821 r_free = 0.3821 target = 0.143165 restraints weight = 33696.715| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3860 r_free = 0.3860 target = 0.146182 restraints weight = 19935.437| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 39)----------------| | r_work = 0.3886 r_free = 0.3886 target = 0.148162 restraints weight = 13606.017| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 38)----------------| | r_work = 0.3902 r_free = 0.3902 target = 0.149410 restraints weight = 10452.738| |-----------------------------------------------------------------------------| r_work (final): 0.3891 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6721 moved from start: 0.4302 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 41108 Z= 0.117 Angle : 0.661 14.532 55692 Z= 0.335 Chirality : 0.045 0.330 6294 Planarity : 0.004 0.054 7182 Dihedral : 4.965 25.928 5460 Min Nonbonded Distance : 2.092 Molprobity Statistics. All-atom Clashscore : 10.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.41 % Favored : 92.59 % Rotamer: Outliers : 2.06 % Allowed : 17.35 % Favored : 80.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.09 (0.12), residues: 5044 helix: -0.30 (0.14), residues: 1386 sheet: -1.17 (0.16), residues: 1074 loop : -2.12 (0.12), residues: 2584 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG E 485 TYR 0.038 0.001 TYR A 49 PHE 0.029 0.001 PHE F1076 TRP 0.033 0.002 TRP D 137 HIS 0.006 0.001 HIS F 711 Details of bonding type rmsd covalent geometry : bond 0.00265 (41104) covalent geometry : angle 0.66095 (55684) SS BOND : bond 0.00348 ( 4) SS BOND : angle 1.68156 ( 8) hydrogen bonds : bond 0.03151 ( 1182) hydrogen bonds : angle 5.08049 ( 3270) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10388.90 seconds wall clock time: 179 minutes 10.27 seconds (10750.27 seconds total)