Starting phenix.real_space_refine on Fri Sep 27 12:18:43 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jfl_36213/09_2024/8jfl_36213.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jfl_36213/09_2024/8jfl_36213.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jfl_36213/09_2024/8jfl_36213.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jfl_36213/09_2024/8jfl_36213.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jfl_36213/09_2024/8jfl_36213.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jfl_36213/09_2024/8jfl_36213.cif" } resolution = 2.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.021 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 8 5.49 5 S 328 5.16 5 C 42128 2.51 5 N 11192 2.21 5 O 12228 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 137 residue(s): 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 65884 Number of models: 1 Model: "" Number of chains: 20 Chain: "A" Number of atoms: 7673 Number of conformers: 1 Conformer: "" Number of residues, atoms: 970, 7673 Classifications: {'peptide': 970} Link IDs: {'PCIS': 4, 'PTRANS': 38, 'TRANS': 927} Chain breaks: 7 Chain: "C" Number of atoms: 402 Number of conformers: 1 Conformer: "" Number of residues, atoms: 48, 402 Classifications: {'peptide': 48} Link IDs: {'PTRANS': 3, 'TRANS': 44} Chain breaks: 1 Chain: "E" Number of atoms: 7673 Number of conformers: 1 Conformer: "" Number of residues, atoms: 970, 7673 Classifications: {'peptide': 970} Link IDs: {'PCIS': 4, 'PTRANS': 38, 'TRANS': 927} Chain breaks: 7 Chain: "G" Number of atoms: 402 Number of conformers: 1 Conformer: "" Number of residues, atoms: 48, 402 Classifications: {'peptide': 48} Link IDs: {'PTRANS': 3, 'TRANS': 44} Chain breaks: 1 Chain: "M" Number of atoms: 7673 Number of conformers: 1 Conformer: "" Number of residues, atoms: 970, 7673 Classifications: {'peptide': 970} Link IDs: {'PCIS': 4, 'PTRANS': 38, 'TRANS': 927} Chain breaks: 7 Chain: "O" Number of atoms: 402 Number of conformers: 1 Conformer: "" Number of residues, atoms: 48, 402 Classifications: {'peptide': 48} Link IDs: {'PTRANS': 3, 'TRANS': 44} Chain breaks: 1 Chain: "I" Number of atoms: 7673 Number of conformers: 1 Conformer: "" Number of residues, atoms: 970, 7673 Classifications: {'peptide': 970} Link IDs: {'PCIS': 4, 'PTRANS': 38, 'TRANS': 927} Chain breaks: 7 Chain: "K" Number of atoms: 402 Number of conformers: 1 Conformer: "" Number of residues, atoms: 48, 402 Classifications: {'peptide': 48} Link IDs: {'PTRANS': 3, 'TRANS': 44} Chain breaks: 1 Chain: "B" Number of atoms: 8339 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1033, 8339 Classifications: {'peptide': 1033} Link IDs: {'PCIS': 2, 'PTRANS': 50, 'TRANS': 980} Chain breaks: 1 Chain: "F" Number of atoms: 8339 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1033, 8339 Classifications: {'peptide': 1033} Link IDs: {'PCIS': 2, 'PTRANS': 50, 'TRANS': 980} Chain breaks: 1 Chain: "J" Number of atoms: 8339 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1033, 8339 Classifications: {'peptide': 1033} Link IDs: {'PCIS': 3, 'PTRANS': 49, 'TRANS': 980} Chain breaks: 1 Chain: "N" Number of atoms: 8339 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1033, 8339 Classifications: {'peptide': 1033} Link IDs: {'PCIS': 3, 'PTRANS': 49, 'TRANS': 980} Chain breaks: 1 Chain: "A" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 15 Unusual residues: {'FAR': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 15 Unusual residues: {'FAR': 1} Classifications: {'undetermined': 1} Chain: "M" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 15 Unusual residues: {'FAR': 1} Classifications: {'undetermined': 1} Chain: "I" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 15 Unusual residues: {'FAR': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 42 Unusual residues: {'ADP': 1, 'FAR': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 57 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 57 Unusual residues: {'ADP': 1, 'FAR': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "J" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "N" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 42 Unusual residues: {'ADP': 1, 'FAR': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 28.94, per 1000 atoms: 0.44 Number of scatterers: 65884 At special positions: 0 Unit cell: (170.13, 223.63, 249.31, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 328 16.00 P 8 15.00 O 12228 8.00 N 11192 7.00 C 42128 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=12, symmetry=0 Number of additional bonds: simple=12, symmetry=0 Coordination: Other bonds: Time building additional restraints: 12.68 Conformation dependent library (CDL) restraints added in 6.6 seconds 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 15416 Finding SS restraints... Secondary structure from input PDB file: 412 helices and 69 sheets defined 56.3% alpha, 4.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.11 Creating SS restraints... Processing helix chain 'A' and resid 7 through 22 Processing helix chain 'A' and resid 23 through 26 Processing helix chain 'A' and resid 44 through 51 Processing helix chain 'A' and resid 51 through 63 Processing helix chain 'A' and resid 67 through 94 Processing helix chain 'A' and resid 95 through 105 removed outlier: 3.838A pdb=" N TYR A 104 " --> pdb=" O GLU A 100 " (cutoff:3.500A) Processing helix chain 'A' and resid 107 through 111 removed outlier: 3.847A pdb=" N SER A 111 " --> pdb=" O THR A 108 " (cutoff:3.500A) Processing helix chain 'A' and resid 126 through 130 removed outlier: 3.969A pdb=" N TRP A 130 " --> pdb=" O ASP A 127 " (cutoff:3.500A) Processing helix chain 'A' and resid 134 through 150 removed outlier: 3.622A pdb=" N THR A 138 " --> pdb=" O GLN A 134 " (cutoff:3.500A) Processing helix chain 'A' and resid 159 through 172 Processing helix chain 'A' and resid 198 through 212 Processing helix chain 'A' and resid 232 through 246 Processing helix chain 'A' and resid 256 through 258 No H-bonds generated for 'chain 'A' and resid 256 through 258' Processing helix chain 'A' and resid 259 through 264 Processing helix chain 'A' and resid 272 through 287 Processing helix chain 'A' and resid 329 through 338 removed outlier: 3.681A pdb=" N THR A 333 " --> pdb=" O PRO A 329 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N TYR A 334 " --> pdb=" O LEU A 330 " (cutoff:3.500A) Processing helix chain 'A' and resid 376 through 378 No H-bonds generated for 'chain 'A' and resid 376 through 378' Processing helix chain 'A' and resid 379 through 386 removed outlier: 3.721A pdb=" N GLU A 383 " --> pdb=" O ARG A 379 " (cutoff:3.500A) Processing helix chain 'A' and resid 400 through 415 Processing helix chain 'A' and resid 419 through 424 removed outlier: 3.564A pdb=" N ILE A 423 " --> pdb=" O ALA A 419 " (cutoff:3.500A) Processing helix chain 'A' and resid 427 through 432 removed outlier: 4.320A pdb=" N THR A 432 " --> pdb=" O ARG A 429 " (cutoff:3.500A) Processing helix chain 'A' and resid 448 through 458 Processing helix chain 'A' and resid 475 through 484 removed outlier: 3.595A pdb=" N LEU A 479 " --> pdb=" O PRO A 475 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N SER A 484 " --> pdb=" O SER A 480 " (cutoff:3.500A) Processing helix chain 'A' and resid 505 through 509 removed outlier: 3.541A pdb=" N SER A 508 " --> pdb=" O LEU A 505 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LYS A 509 " --> pdb=" O GLY A 506 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 505 through 509' Processing helix chain 'A' and resid 522 through 527 removed outlier: 4.045A pdb=" N ASP A 526 " --> pdb=" O PRO A 522 " (cutoff:3.500A) Processing helix chain 'A' and resid 530 through 534 Processing helix chain 'A' and resid 535 through 554 removed outlier: 3.526A pdb=" N SER A 552 " --> pdb=" O SER A 548 " (cutoff:3.500A) Processing helix chain 'A' and resid 567 through 571 Processing helix chain 'A' and resid 579 through 591 Processing helix chain 'A' and resid 605 through 609 removed outlier: 3.614A pdb=" N LEU A 608 " --> pdb=" O SER A 605 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N THR A 609 " --> pdb=" O GLU A 606 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 605 through 609' Processing helix chain 'A' and resid 617 through 620 Processing helix chain 'A' and resid 766 through 771 removed outlier: 3.790A pdb=" N GLN A 769 " --> pdb=" O LEU A 766 " (cutoff:3.500A) Processing helix chain 'A' and resid 781 through 790 removed outlier: 3.601A pdb=" N TYR A 787 " --> pdb=" O LEU A 783 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N THR A 788 " --> pdb=" O TYR A 784 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N MET A 789 " --> pdb=" O MET A 785 " (cutoff:3.500A) Processing helix chain 'A' and resid 805 through 821 Processing helix chain 'A' and resid 822 through 833 Processing helix chain 'A' and resid 839 through 850 removed outlier: 3.585A pdb=" N ALA A 843 " --> pdb=" O ALA A 839 " (cutoff:3.500A) Processing helix chain 'A' and resid 872 through 884 Processing helix chain 'A' and resid 890 through 908 removed outlier: 3.586A pdb=" N GLN A 895 " --> pdb=" O SER A 891 " (cutoff:3.500A) Processing helix chain 'A' and resid 909 through 913 Processing helix chain 'A' and resid 920 through 934 Processing helix chain 'A' and resid 938 through 946 Processing helix chain 'A' and resid 950 through 964 Processing helix chain 'A' and resid 1052 through 1064 removed outlier: 3.813A pdb=" N ARG A1056 " --> pdb=" O GLY A1052 " (cutoff:3.500A) Processing helix chain 'A' and resid 1070 through 1082 removed outlier: 3.525A pdb=" N GLN A1080 " --> pdb=" O TRP A1076 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LYS A1081 " --> pdb=" O LYS A1077 " (cutoff:3.500A) Processing helix chain 'A' and resid 1095 through 1097 No H-bonds generated for 'chain 'A' and resid 1095 through 1097' Processing helix chain 'A' and resid 1106 through 1115 Processing helix chain 'A' and resid 1120 through 1141 removed outlier: 3.525A pdb=" N ARG A1124 " --> pdb=" O GLN A1120 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLN A1125 " --> pdb=" O PRO A1121 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASP A1139 " --> pdb=" O THR A1135 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE A1140 " --> pdb=" O MET A1136 " (cutoff:3.500A) Processing helix chain 'A' and resid 1151 through 1170 removed outlier: 3.573A pdb=" N GLN A1164 " --> pdb=" O ASP A1160 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLU A1165 " --> pdb=" O LEU A1161 " (cutoff:3.500A) Processing helix chain 'A' and resid 1185 through 1191 Processing helix chain 'A' and resid 1198 through 1208 Processing helix chain 'C' and resid 330 through 336 Processing helix chain 'C' and resid 340 through 356 Processing helix chain 'C' and resid 367 through 371 Processing helix chain 'C' and resid 375 through 380 Processing helix chain 'E' and resid 7 through 22 Processing helix chain 'E' and resid 23 through 26 Processing helix chain 'E' and resid 44 through 51 Processing helix chain 'E' and resid 51 through 63 Processing helix chain 'E' and resid 67 through 94 Processing helix chain 'E' and resid 95 through 105 removed outlier: 3.838A pdb=" N TYR E 104 " --> pdb=" O GLU E 100 " (cutoff:3.500A) Processing helix chain 'E' and resid 107 through 111 removed outlier: 3.847A pdb=" N SER E 111 " --> pdb=" O THR E 108 " (cutoff:3.500A) Processing helix chain 'E' and resid 126 through 130 removed outlier: 3.969A pdb=" N TRP E 130 " --> pdb=" O ASP E 127 " (cutoff:3.500A) Processing helix chain 'E' and resid 134 through 150 removed outlier: 3.622A pdb=" N THR E 138 " --> pdb=" O GLN E 134 " (cutoff:3.500A) Processing helix chain 'E' and resid 159 through 172 Processing helix chain 'E' and resid 198 through 212 Processing helix chain 'E' and resid 232 through 246 Processing helix chain 'E' and resid 256 through 258 No H-bonds generated for 'chain 'E' and resid 256 through 258' Processing helix chain 'E' and resid 259 through 264 Processing helix chain 'E' and resid 272 through 287 Processing helix chain 'E' and resid 329 through 338 removed outlier: 3.680A pdb=" N THR E 333 " --> pdb=" O PRO E 329 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N TYR E 334 " --> pdb=" O LEU E 330 " (cutoff:3.500A) Processing helix chain 'E' and resid 376 through 378 No H-bonds generated for 'chain 'E' and resid 376 through 378' Processing helix chain 'E' and resid 379 through 386 removed outlier: 3.721A pdb=" N GLU E 383 " --> pdb=" O ARG E 379 " (cutoff:3.500A) Processing helix chain 'E' and resid 400 through 415 Processing helix chain 'E' and resid 419 through 424 removed outlier: 3.564A pdb=" N ILE E 423 " --> pdb=" O ALA E 419 " (cutoff:3.500A) Processing helix chain 'E' and resid 427 through 431 Processing helix chain 'E' and resid 448 through 458 Processing helix chain 'E' and resid 475 through 484 removed outlier: 3.595A pdb=" N LEU E 479 " --> pdb=" O PRO E 475 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N SER E 484 " --> pdb=" O SER E 480 " (cutoff:3.500A) Processing helix chain 'E' and resid 505 through 509 removed outlier: 3.541A pdb=" N SER E 508 " --> pdb=" O LEU E 505 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LYS E 509 " --> pdb=" O GLY E 506 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 505 through 509' Processing helix chain 'E' and resid 522 through 527 removed outlier: 4.045A pdb=" N ASP E 526 " --> pdb=" O PRO E 522 " (cutoff:3.500A) Processing helix chain 'E' and resid 530 through 534 Processing helix chain 'E' and resid 535 through 554 removed outlier: 3.526A pdb=" N SER E 552 " --> pdb=" O SER E 548 " (cutoff:3.500A) Processing helix chain 'E' and resid 567 through 571 Processing helix chain 'E' and resid 579 through 591 Processing helix chain 'E' and resid 605 through 609 removed outlier: 3.615A pdb=" N LEU E 608 " --> pdb=" O SER E 605 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N THR E 609 " --> pdb=" O GLU E 606 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 605 through 609' Processing helix chain 'E' and resid 617 through 620 Processing helix chain 'E' and resid 766 through 771 removed outlier: 3.789A pdb=" N GLN E 769 " --> pdb=" O LEU E 766 " (cutoff:3.500A) Processing helix chain 'E' and resid 781 through 790 removed outlier: 3.600A pdb=" N TYR E 787 " --> pdb=" O LEU E 783 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N THR E 788 " --> pdb=" O TYR E 784 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N MET E 789 " --> pdb=" O MET E 785 " (cutoff:3.500A) Processing helix chain 'E' and resid 805 through 821 Processing helix chain 'E' and resid 822 through 833 Processing helix chain 'E' and resid 839 through 850 removed outlier: 3.585A pdb=" N ALA E 843 " --> pdb=" O ALA E 839 " (cutoff:3.500A) Processing helix chain 'E' and resid 872 through 884 Processing helix chain 'E' and resid 890 through 908 removed outlier: 3.587A pdb=" N GLN E 895 " --> pdb=" O SER E 891 " (cutoff:3.500A) Processing helix chain 'E' and resid 909 through 913 Processing helix chain 'E' and resid 920 through 934 Processing helix chain 'E' and resid 938 through 946 Processing helix chain 'E' and resid 950 through 964 Processing helix chain 'E' and resid 1052 through 1064 removed outlier: 3.814A pdb=" N ARG E1056 " --> pdb=" O GLY E1052 " (cutoff:3.500A) Processing helix chain 'E' and resid 1070 through 1082 removed outlier: 3.525A pdb=" N GLN E1080 " --> pdb=" O TRP E1076 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LYS E1081 " --> pdb=" O LYS E1077 " (cutoff:3.500A) Processing helix chain 'E' and resid 1095 through 1097 No H-bonds generated for 'chain 'E' and resid 1095 through 1097' Processing helix chain 'E' and resid 1106 through 1115 Processing helix chain 'E' and resid 1120 through 1141 removed outlier: 3.525A pdb=" N ARG E1124 " --> pdb=" O GLN E1120 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLN E1125 " --> pdb=" O PRO E1121 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASP E1139 " --> pdb=" O THR E1135 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N ILE E1140 " --> pdb=" O MET E1136 " (cutoff:3.500A) Processing helix chain 'E' and resid 1151 through 1170 removed outlier: 3.574A pdb=" N GLN E1164 " --> pdb=" O ASP E1160 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLU E1165 " --> pdb=" O LEU E1161 " (cutoff:3.500A) Processing helix chain 'E' and resid 1185 through 1191 Processing helix chain 'E' and resid 1198 through 1208 Processing helix chain 'G' and resid 330 through 336 Processing helix chain 'G' and resid 340 through 356 Processing helix chain 'G' and resid 367 through 371 Processing helix chain 'G' and resid 375 through 380 Processing helix chain 'M' and resid 7 through 22 Processing helix chain 'M' and resid 23 through 26 Processing helix chain 'M' and resid 44 through 51 Processing helix chain 'M' and resid 51 through 63 Processing helix chain 'M' and resid 67 through 94 Processing helix chain 'M' and resid 95 through 105 removed outlier: 3.838A pdb=" N TYR M 104 " --> pdb=" O GLU M 100 " (cutoff:3.500A) Processing helix chain 'M' and resid 107 through 111 removed outlier: 3.847A pdb=" N SER M 111 " --> pdb=" O THR M 108 " (cutoff:3.500A) Processing helix chain 'M' and resid 126 through 130 removed outlier: 3.969A pdb=" N TRP M 130 " --> pdb=" O ASP M 127 " (cutoff:3.500A) Processing helix chain 'M' and resid 134 through 150 removed outlier: 3.622A pdb=" N THR M 138 " --> pdb=" O GLN M 134 " (cutoff:3.500A) Processing helix chain 'M' and resid 159 through 172 Processing helix chain 'M' and resid 198 through 212 Processing helix chain 'M' and resid 232 through 246 Processing helix chain 'M' and resid 256 through 258 No H-bonds generated for 'chain 'M' and resid 256 through 258' Processing helix chain 'M' and resid 259 through 264 Processing helix chain 'M' and resid 272 through 287 Processing helix chain 'M' and resid 329 through 338 removed outlier: 3.682A pdb=" N THR M 333 " --> pdb=" O PRO M 329 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N TYR M 334 " --> pdb=" O LEU M 330 " (cutoff:3.500A) Processing helix chain 'M' and resid 376 through 378 No H-bonds generated for 'chain 'M' and resid 376 through 378' Processing helix chain 'M' and resid 379 through 386 removed outlier: 3.722A pdb=" N GLU M 383 " --> pdb=" O ARG M 379 " (cutoff:3.500A) Processing helix chain 'M' and resid 400 through 415 Processing helix chain 'M' and resid 419 through 424 removed outlier: 3.564A pdb=" N ILE M 423 " --> pdb=" O ALA M 419 " (cutoff:3.500A) Processing helix chain 'M' and resid 427 through 432 removed outlier: 4.320A pdb=" N THR M 432 " --> pdb=" O ARG M 429 " (cutoff:3.500A) Processing helix chain 'M' and resid 448 through 458 Processing helix chain 'M' and resid 475 through 484 removed outlier: 3.595A pdb=" N LEU M 479 " --> pdb=" O PRO M 475 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N SER M 484 " --> pdb=" O SER M 480 " (cutoff:3.500A) Processing helix chain 'M' and resid 505 through 509 removed outlier: 3.541A pdb=" N SER M 508 " --> pdb=" O LEU M 505 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LYS M 509 " --> pdb=" O GLY M 506 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 505 through 509' Processing helix chain 'M' and resid 522 through 527 removed outlier: 4.046A pdb=" N ASP M 526 " --> pdb=" O PRO M 522 " (cutoff:3.500A) Processing helix chain 'M' and resid 530 through 534 Processing helix chain 'M' and resid 535 through 554 removed outlier: 3.526A pdb=" N SER M 552 " --> pdb=" O SER M 548 " (cutoff:3.500A) Processing helix chain 'M' and resid 567 through 571 Processing helix chain 'M' and resid 579 through 591 Processing helix chain 'M' and resid 605 through 609 removed outlier: 3.614A pdb=" N LEU M 608 " --> pdb=" O SER M 605 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N THR M 609 " --> pdb=" O GLU M 606 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 605 through 609' Processing helix chain 'M' and resid 617 through 620 Processing helix chain 'M' and resid 766 through 771 removed outlier: 3.789A pdb=" N GLN M 769 " --> pdb=" O LEU M 766 " (cutoff:3.500A) Processing helix chain 'M' and resid 781 through 790 removed outlier: 3.601A pdb=" N TYR M 787 " --> pdb=" O LEU M 783 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N THR M 788 " --> pdb=" O TYR M 784 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N MET M 789 " --> pdb=" O MET M 785 " (cutoff:3.500A) Processing helix chain 'M' and resid 805 through 821 Processing helix chain 'M' and resid 822 through 833 Processing helix chain 'M' and resid 839 through 850 removed outlier: 3.585A pdb=" N ALA M 843 " --> pdb=" O ALA M 839 " (cutoff:3.500A) Processing helix chain 'M' and resid 872 through 884 Processing helix chain 'M' and resid 890 through 908 removed outlier: 3.586A pdb=" N GLN M 895 " --> pdb=" O SER M 891 " (cutoff:3.500A) Processing helix chain 'M' and resid 909 through 913 Processing helix chain 'M' and resid 920 through 934 Processing helix chain 'M' and resid 938 through 946 Processing helix chain 'M' and resid 950 through 964 Processing helix chain 'M' and resid 1052 through 1064 removed outlier: 3.814A pdb=" N ARG M1056 " --> pdb=" O GLY M1052 " (cutoff:3.500A) Processing helix chain 'M' and resid 1070 through 1082 removed outlier: 3.526A pdb=" N GLN M1080 " --> pdb=" O TRP M1076 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LYS M1081 " --> pdb=" O LYS M1077 " (cutoff:3.500A) Processing helix chain 'M' and resid 1095 through 1097 No H-bonds generated for 'chain 'M' and resid 1095 through 1097' Processing helix chain 'M' and resid 1106 through 1115 Processing helix chain 'M' and resid 1120 through 1141 removed outlier: 3.525A pdb=" N ARG M1124 " --> pdb=" O GLN M1120 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLN M1125 " --> pdb=" O PRO M1121 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASP M1139 " --> pdb=" O THR M1135 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE M1140 " --> pdb=" O MET M1136 " (cutoff:3.500A) Processing helix chain 'M' and resid 1151 through 1170 removed outlier: 3.574A pdb=" N GLN M1164 " --> pdb=" O ASP M1160 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLU M1165 " --> pdb=" O LEU M1161 " (cutoff:3.500A) Processing helix chain 'M' and resid 1185 through 1191 Processing helix chain 'M' and resid 1198 through 1208 Processing helix chain 'O' and resid 330 through 336 Processing helix chain 'O' and resid 340 through 356 Processing helix chain 'O' and resid 367 through 371 Processing helix chain 'O' and resid 375 through 380 Processing helix chain 'I' and resid 7 through 22 Processing helix chain 'I' and resid 23 through 26 Processing helix chain 'I' and resid 44 through 51 Processing helix chain 'I' and resid 51 through 63 Processing helix chain 'I' and resid 67 through 94 Processing helix chain 'I' and resid 95 through 105 removed outlier: 3.838A pdb=" N TYR I 104 " --> pdb=" O GLU I 100 " (cutoff:3.500A) Processing helix chain 'I' and resid 107 through 111 removed outlier: 3.847A pdb=" N SER I 111 " --> pdb=" O THR I 108 " (cutoff:3.500A) Processing helix chain 'I' and resid 126 through 130 removed outlier: 3.970A pdb=" N TRP I 130 " --> pdb=" O ASP I 127 " (cutoff:3.500A) Processing helix chain 'I' and resid 134 through 150 removed outlier: 3.623A pdb=" N THR I 138 " --> pdb=" O GLN I 134 " (cutoff:3.500A) Processing helix chain 'I' and resid 159 through 172 Processing helix chain 'I' and resid 198 through 212 Processing helix chain 'I' and resid 232 through 246 Processing helix chain 'I' and resid 256 through 258 No H-bonds generated for 'chain 'I' and resid 256 through 258' Processing helix chain 'I' and resid 259 through 264 Processing helix chain 'I' and resid 272 through 287 Processing helix chain 'I' and resid 329 through 338 removed outlier: 3.680A pdb=" N THR I 333 " --> pdb=" O PRO I 329 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N TYR I 334 " --> pdb=" O LEU I 330 " (cutoff:3.500A) Processing helix chain 'I' and resid 376 through 378 No H-bonds generated for 'chain 'I' and resid 376 through 378' Processing helix chain 'I' and resid 379 through 386 removed outlier: 3.721A pdb=" N GLU I 383 " --> pdb=" O ARG I 379 " (cutoff:3.500A) Processing helix chain 'I' and resid 400 through 415 Processing helix chain 'I' and resid 419 through 424 removed outlier: 3.564A pdb=" N ILE I 423 " --> pdb=" O ALA I 419 " (cutoff:3.500A) Processing helix chain 'I' and resid 427 through 432 removed outlier: 4.320A pdb=" N THR I 432 " --> pdb=" O ARG I 429 " (cutoff:3.500A) Processing helix chain 'I' and resid 448 through 458 Processing helix chain 'I' and resid 475 through 484 removed outlier: 3.595A pdb=" N LEU I 479 " --> pdb=" O PRO I 475 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N SER I 484 " --> pdb=" O SER I 480 " (cutoff:3.500A) Processing helix chain 'I' and resid 505 through 509 removed outlier: 3.541A pdb=" N SER I 508 " --> pdb=" O LEU I 505 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LYS I 509 " --> pdb=" O GLY I 506 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 505 through 509' Processing helix chain 'I' and resid 522 through 527 removed outlier: 4.045A pdb=" N ASP I 526 " --> pdb=" O PRO I 522 " (cutoff:3.500A) Processing helix chain 'I' and resid 530 through 534 Processing helix chain 'I' and resid 535 through 554 removed outlier: 3.525A pdb=" N SER I 552 " --> pdb=" O SER I 548 " (cutoff:3.500A) Processing helix chain 'I' and resid 567 through 571 Processing helix chain 'I' and resid 579 through 591 Processing helix chain 'I' and resid 605 through 609 removed outlier: 3.615A pdb=" N LEU I 608 " --> pdb=" O SER I 605 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N THR I 609 " --> pdb=" O GLU I 606 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 605 through 609' Processing helix chain 'I' and resid 617 through 620 Processing helix chain 'I' and resid 766 through 771 removed outlier: 3.790A pdb=" N GLN I 769 " --> pdb=" O LEU I 766 " (cutoff:3.500A) Processing helix chain 'I' and resid 781 through 790 removed outlier: 3.601A pdb=" N TYR I 787 " --> pdb=" O LEU I 783 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N THR I 788 " --> pdb=" O TYR I 784 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N MET I 789 " --> pdb=" O MET I 785 " (cutoff:3.500A) Processing helix chain 'I' and resid 805 through 821 Processing helix chain 'I' and resid 822 through 833 Processing helix chain 'I' and resid 839 through 850 removed outlier: 3.586A pdb=" N ALA I 843 " --> pdb=" O ALA I 839 " (cutoff:3.500A) Processing helix chain 'I' and resid 872 through 884 Processing helix chain 'I' and resid 890 through 908 removed outlier: 3.586A pdb=" N GLN I 895 " --> pdb=" O SER I 891 " (cutoff:3.500A) Processing helix chain 'I' and resid 909 through 913 Processing helix chain 'I' and resid 920 through 934 Processing helix chain 'I' and resid 938 through 946 Processing helix chain 'I' and resid 950 through 964 Processing helix chain 'I' and resid 1052 through 1064 removed outlier: 3.813A pdb=" N ARG I1056 " --> pdb=" O GLY I1052 " (cutoff:3.500A) Processing helix chain 'I' and resid 1070 through 1082 removed outlier: 3.525A pdb=" N GLN I1080 " --> pdb=" O TRP I1076 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LYS I1081 " --> pdb=" O LYS I1077 " (cutoff:3.500A) Processing helix chain 'I' and resid 1095 through 1097 No H-bonds generated for 'chain 'I' and resid 1095 through 1097' Processing helix chain 'I' and resid 1106 through 1115 Processing helix chain 'I' and resid 1120 through 1141 removed outlier: 3.525A pdb=" N ARG I1124 " --> pdb=" O GLN I1120 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLN I1125 " --> pdb=" O PRO I1121 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASP I1139 " --> pdb=" O THR I1135 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE I1140 " --> pdb=" O MET I1136 " (cutoff:3.500A) Processing helix chain 'I' and resid 1151 through 1170 removed outlier: 3.574A pdb=" N GLN I1164 " --> pdb=" O ASP I1160 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLU I1165 " --> pdb=" O LEU I1161 " (cutoff:3.500A) Processing helix chain 'I' and resid 1185 through 1191 Processing helix chain 'I' and resid 1198 through 1208 Processing helix chain 'K' and resid 330 through 336 Processing helix chain 'K' and resid 340 through 356 Processing helix chain 'K' and resid 367 through 371 Processing helix chain 'K' and resid 375 through 380 Processing helix chain 'B' and resid 44 through 60 removed outlier: 4.147A pdb=" N TYR B 52 " --> pdb=" O LYS B 48 " (cutoff:3.500A) Processing helix chain 'B' and resid 84 through 102 Processing helix chain 'B' and resid 109 through 132 removed outlier: 3.632A pdb=" N TYR B 127 " --> pdb=" O ARG B 123 " (cutoff:3.500A) Processing helix chain 'B' and resid 133 through 142 Processing helix chain 'B' and resid 171 through 189 removed outlier: 3.958A pdb=" N VAL B 175 " --> pdb=" O GLN B 171 " (cutoff:3.500A) Processing helix chain 'B' and resid 195 through 211 removed outlier: 4.124A pdb=" N ARG B 211 " --> pdb=" O PHE B 207 " (cutoff:3.500A) Processing helix chain 'B' and resid 212 through 215 Processing helix chain 'B' and resid 235 through 250 Processing helix chain 'B' and resid 260 through 264 removed outlier: 3.543A pdb=" N SER B 263 " --> pdb=" O CYS B 260 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N VAL B 264 " --> pdb=" O SER B 261 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 260 through 264' Processing helix chain 'B' and resid 268 through 281 Processing helix chain 'B' and resid 295 through 301 removed outlier: 3.696A pdb=" N CYS B 299 " --> pdb=" O ALA B 295 " (cutoff:3.500A) Processing helix chain 'B' and resid 309 through 325 Processing helix chain 'B' and resid 353 through 359 Processing helix chain 'B' and resid 366 through 379 removed outlier: 3.716A pdb=" N LEU B 370 " --> pdb=" O PRO B 366 " (cutoff:3.500A) Processing helix chain 'B' and resid 381 through 396 removed outlier: 3.552A pdb=" N VAL B 385 " --> pdb=" O ASN B 381 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLN B 386 " --> pdb=" O PRO B 382 " (cutoff:3.500A) Proline residue: B 394 - end of helix Processing helix chain 'B' and resid 413 through 415 No H-bonds generated for 'chain 'B' and resid 413 through 415' Processing helix chain 'B' and resid 416 through 423 Processing helix chain 'B' and resid 441 through 456 Processing helix chain 'B' and resid 460 through 465 Processing helix chain 'B' and resid 472 through 476 Processing helix chain 'B' and resid 503 through 513 Processing helix chain 'B' and resid 530 through 539 removed outlier: 3.832A pdb=" N LEU B 534 " --> pdb=" O PRO B 530 " (cutoff:3.500A) Processing helix chain 'B' and resid 577 through 581 Processing helix chain 'B' and resid 585 through 589 Processing helix chain 'B' and resid 590 through 609 Processing helix chain 'B' and resid 622 through 629 removed outlier: 6.451A pdb=" N GLY B 628 " --> pdb=" O ASN B 625 " (cutoff:3.500A) removed outlier: 5.289A pdb=" N SER B 629 " --> pdb=" O ILE B 626 " (cutoff:3.500A) Processing helix chain 'B' and resid 630 through 644 Processing helix chain 'B' and resid 655 through 660 Processing helix chain 'B' and resid 715 through 721 Processing helix chain 'B' and resid 726 through 731 Processing helix chain 'B' and resid 736 through 751 removed outlier: 3.732A pdb=" N LEU B 747 " --> pdb=" O LEU B 743 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N LEU B 748 " --> pdb=" O LEU B 744 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LYS B 749 " --> pdb=" O GLY B 745 " (cutoff:3.500A) Processing helix chain 'B' and resid 761 through 776 Processing helix chain 'B' and resid 778 through 789 Processing helix chain 'B' and resid 795 through 806 removed outlier: 3.531A pdb=" N THR B 801 " --> pdb=" O ALA B 797 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N THR B 802 " --> pdb=" O PRO B 798 " (cutoff:3.500A) Processing helix chain 'B' and resid 827 through 837 Processing helix chain 'B' and resid 844 through 864 removed outlier: 3.669A pdb=" N VAL B 848 " --> pdb=" O GLU B 844 " (cutoff:3.500A) Processing helix chain 'B' and resid 865 through 869 removed outlier: 3.503A pdb=" N PHE B 868 " --> pdb=" O PRO B 865 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N SER B 869 " --> pdb=" O GLU B 866 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 865 through 869' Processing helix chain 'B' and resid 876 through 892 Processing helix chain 'B' and resid 898 through 902 Processing helix chain 'B' and resid 903 through 915 Processing helix chain 'B' and resid 923 through 935 Processing helix chain 'B' and resid 940 through 951 Processing helix chain 'B' and resid 967 through 972 Processing helix chain 'B' and resid 976 through 987 removed outlier: 3.523A pdb=" N SER B 980 " --> pdb=" O GLU B 976 " (cutoff:3.500A) Processing helix chain 'B' and resid 988 through 990 No H-bonds generated for 'chain 'B' and resid 988 through 990' Processing helix chain 'B' and resid 992 through 1013 Processing helix chain 'B' and resid 1024 through 1044 Processing helix chain 'B' and resid 1051 through 1057 Processing helix chain 'B' and resid 1064 through 1079 removed outlier: 3.748A pdb=" N TYR B1068 " --> pdb=" O GLY B1064 " (cutoff:3.500A) Processing helix chain 'F' and resid 44 through 60 removed outlier: 4.147A pdb=" N TYR F 52 " --> pdb=" O LYS F 48 " (cutoff:3.500A) Processing helix chain 'F' and resid 84 through 102 Processing helix chain 'F' and resid 109 through 132 removed outlier: 3.632A pdb=" N TYR F 127 " --> pdb=" O ARG F 123 " (cutoff:3.500A) Processing helix chain 'F' and resid 133 through 142 Processing helix chain 'F' and resid 171 through 189 removed outlier: 3.957A pdb=" N VAL F 175 " --> pdb=" O GLN F 171 " (cutoff:3.500A) Processing helix chain 'F' and resid 195 through 211 removed outlier: 4.123A pdb=" N ARG F 211 " --> pdb=" O PHE F 207 " (cutoff:3.500A) Processing helix chain 'F' and resid 212 through 215 Processing helix chain 'F' and resid 235 through 250 Processing helix chain 'F' and resid 260 through 262 No H-bonds generated for 'chain 'F' and resid 260 through 262' Processing helix chain 'F' and resid 268 through 283 Processing helix chain 'F' and resid 295 through 301 removed outlier: 3.697A pdb=" N CYS F 299 " --> pdb=" O ALA F 295 " (cutoff:3.500A) Processing helix chain 'F' and resid 309 through 325 Processing helix chain 'F' and resid 353 through 359 Processing helix chain 'F' and resid 366 through 379 removed outlier: 3.716A pdb=" N LEU F 370 " --> pdb=" O PRO F 366 " (cutoff:3.500A) Processing helix chain 'F' and resid 381 through 396 removed outlier: 3.552A pdb=" N VAL F 385 " --> pdb=" O ASN F 381 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLN F 386 " --> pdb=" O PRO F 382 " (cutoff:3.500A) Proline residue: F 394 - end of helix Processing helix chain 'F' and resid 413 through 415 No H-bonds generated for 'chain 'F' and resid 413 through 415' Processing helix chain 'F' and resid 416 through 423 Processing helix chain 'F' and resid 441 through 456 Processing helix chain 'F' and resid 460 through 465 Processing helix chain 'F' and resid 472 through 476 Processing helix chain 'F' and resid 503 through 513 Processing helix chain 'F' and resid 530 through 539 removed outlier: 3.832A pdb=" N LEU F 534 " --> pdb=" O PRO F 530 " (cutoff:3.500A) Processing helix chain 'F' and resid 577 through 581 Processing helix chain 'F' and resid 585 through 589 Processing helix chain 'F' and resid 590 through 609 Processing helix chain 'F' and resid 622 through 629 removed outlier: 6.450A pdb=" N GLY F 628 " --> pdb=" O ASN F 625 " (cutoff:3.500A) removed outlier: 5.289A pdb=" N SER F 629 " --> pdb=" O ILE F 626 " (cutoff:3.500A) Processing helix chain 'F' and resid 630 through 644 Processing helix chain 'F' and resid 655 through 660 Processing helix chain 'F' and resid 715 through 721 Processing helix chain 'F' and resid 726 through 731 Processing helix chain 'F' and resid 736 through 751 removed outlier: 3.732A pdb=" N LEU F 747 " --> pdb=" O LEU F 743 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N LEU F 748 " --> pdb=" O LEU F 744 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LYS F 749 " --> pdb=" O GLY F 745 " (cutoff:3.500A) Processing helix chain 'F' and resid 761 through 776 Processing helix chain 'F' and resid 778 through 789 Processing helix chain 'F' and resid 795 through 806 removed outlier: 3.532A pdb=" N THR F 801 " --> pdb=" O ALA F 797 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N THR F 802 " --> pdb=" O PRO F 798 " (cutoff:3.500A) Processing helix chain 'F' and resid 827 through 837 Processing helix chain 'F' and resid 844 through 864 removed outlier: 3.670A pdb=" N VAL F 848 " --> pdb=" O GLU F 844 " (cutoff:3.500A) Processing helix chain 'F' and resid 865 through 869 removed outlier: 3.502A pdb=" N PHE F 868 " --> pdb=" O PRO F 865 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N SER F 869 " --> pdb=" O GLU F 866 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 865 through 869' Processing helix chain 'F' and resid 876 through 892 Processing helix chain 'F' and resid 898 through 902 Processing helix chain 'F' and resid 903 through 915 Processing helix chain 'F' and resid 923 through 935 Processing helix chain 'F' and resid 940 through 951 Processing helix chain 'F' and resid 967 through 972 Processing helix chain 'F' and resid 976 through 987 removed outlier: 3.523A pdb=" N SER F 980 " --> pdb=" O GLU F 976 " (cutoff:3.500A) Processing helix chain 'F' and resid 988 through 990 No H-bonds generated for 'chain 'F' and resid 988 through 990' Processing helix chain 'F' and resid 992 through 1013 Processing helix chain 'F' and resid 1024 through 1044 Processing helix chain 'F' and resid 1051 through 1057 Processing helix chain 'F' and resid 1064 through 1079 removed outlier: 3.749A pdb=" N TYR F1068 " --> pdb=" O GLY F1064 " (cutoff:3.500A) Processing helix chain 'J' and resid 44 through 60 removed outlier: 4.146A pdb=" N TYR J 52 " --> pdb=" O LYS J 48 " (cutoff:3.500A) Processing helix chain 'J' and resid 84 through 102 Processing helix chain 'J' and resid 109 through 132 removed outlier: 3.632A pdb=" N TYR J 127 " --> pdb=" O ARG J 123 " (cutoff:3.500A) Processing helix chain 'J' and resid 133 through 142 Processing helix chain 'J' and resid 171 through 189 removed outlier: 3.958A pdb=" N VAL J 175 " --> pdb=" O GLN J 171 " (cutoff:3.500A) Processing helix chain 'J' and resid 195 through 211 removed outlier: 4.123A pdb=" N ARG J 211 " --> pdb=" O PHE J 207 " (cutoff:3.500A) Processing helix chain 'J' and resid 212 through 215 Processing helix chain 'J' and resid 235 through 250 Processing helix chain 'J' and resid 260 through 264 removed outlier: 3.543A pdb=" N SER J 263 " --> pdb=" O CYS J 260 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N VAL J 264 " --> pdb=" O SER J 261 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 260 through 264' Processing helix chain 'J' and resid 268 through 283 Processing helix chain 'J' and resid 295 through 301 removed outlier: 3.696A pdb=" N CYS J 299 " --> pdb=" O ALA J 295 " (cutoff:3.500A) Processing helix chain 'J' and resid 309 through 325 Processing helix chain 'J' and resid 353 through 359 Processing helix chain 'J' and resid 366 through 379 removed outlier: 3.716A pdb=" N LEU J 370 " --> pdb=" O PRO J 366 " (cutoff:3.500A) Processing helix chain 'J' and resid 381 through 396 removed outlier: 3.552A pdb=" N VAL J 385 " --> pdb=" O ASN J 381 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLN J 386 " --> pdb=" O PRO J 382 " (cutoff:3.500A) Proline residue: J 394 - end of helix Processing helix chain 'J' and resid 413 through 415 No H-bonds generated for 'chain 'J' and resid 413 through 415' Processing helix chain 'J' and resid 416 through 423 Processing helix chain 'J' and resid 441 through 456 Processing helix chain 'J' and resid 460 through 465 Processing helix chain 'J' and resid 472 through 476 Processing helix chain 'J' and resid 503 through 513 Processing helix chain 'J' and resid 530 through 539 removed outlier: 3.831A pdb=" N LEU J 534 " --> pdb=" O PRO J 530 " (cutoff:3.500A) Processing helix chain 'J' and resid 577 through 581 Processing helix chain 'J' and resid 585 through 589 Processing helix chain 'J' and resid 590 through 609 Processing helix chain 'J' and resid 622 through 629 removed outlier: 6.449A pdb=" N GLY J 628 " --> pdb=" O ASN J 625 " (cutoff:3.500A) removed outlier: 5.290A pdb=" N SER J 629 " --> pdb=" O ILE J 626 " (cutoff:3.500A) Processing helix chain 'J' and resid 630 through 644 Processing helix chain 'J' and resid 655 through 660 Processing helix chain 'J' and resid 715 through 721 Processing helix chain 'J' and resid 726 through 731 Processing helix chain 'J' and resid 736 through 751 removed outlier: 3.732A pdb=" N LEU J 747 " --> pdb=" O LEU J 743 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N LEU J 748 " --> pdb=" O LEU J 744 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LYS J 749 " --> pdb=" O GLY J 745 " (cutoff:3.500A) Processing helix chain 'J' and resid 761 through 776 Processing helix chain 'J' and resid 778 through 789 Processing helix chain 'J' and resid 795 through 806 removed outlier: 3.531A pdb=" N THR J 801 " --> pdb=" O ALA J 797 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N THR J 802 " --> pdb=" O PRO J 798 " (cutoff:3.500A) Processing helix chain 'J' and resid 827 through 837 Processing helix chain 'J' and resid 844 through 864 removed outlier: 3.669A pdb=" N VAL J 848 " --> pdb=" O GLU J 844 " (cutoff:3.500A) Processing helix chain 'J' and resid 865 through 869 removed outlier: 3.503A pdb=" N PHE J 868 " --> pdb=" O PRO J 865 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N SER J 869 " --> pdb=" O GLU J 866 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 865 through 869' Processing helix chain 'J' and resid 876 through 892 Processing helix chain 'J' and resid 898 through 902 Processing helix chain 'J' and resid 903 through 915 Processing helix chain 'J' and resid 923 through 935 Processing helix chain 'J' and resid 940 through 951 Processing helix chain 'J' and resid 967 through 972 Processing helix chain 'J' and resid 976 through 987 removed outlier: 3.523A pdb=" N SER J 980 " --> pdb=" O GLU J 976 " (cutoff:3.500A) Processing helix chain 'J' and resid 988 through 990 No H-bonds generated for 'chain 'J' and resid 988 through 990' Processing helix chain 'J' and resid 992 through 1013 Processing helix chain 'J' and resid 1024 through 1044 Processing helix chain 'J' and resid 1051 through 1057 Processing helix chain 'J' and resid 1064 through 1079 removed outlier: 3.749A pdb=" N TYR J1068 " --> pdb=" O GLY J1064 " (cutoff:3.500A) Processing helix chain 'N' and resid 44 through 60 removed outlier: 4.147A pdb=" N TYR N 52 " --> pdb=" O LYS N 48 " (cutoff:3.500A) Processing helix chain 'N' and resid 84 through 102 Processing helix chain 'N' and resid 109 through 132 removed outlier: 3.632A pdb=" N TYR N 127 " --> pdb=" O ARG N 123 " (cutoff:3.500A) Processing helix chain 'N' and resid 133 through 142 Processing helix chain 'N' and resid 171 through 189 removed outlier: 3.957A pdb=" N VAL N 175 " --> pdb=" O GLN N 171 " (cutoff:3.500A) Processing helix chain 'N' and resid 195 through 211 removed outlier: 4.124A pdb=" N ARG N 211 " --> pdb=" O PHE N 207 " (cutoff:3.500A) Processing helix chain 'N' and resid 212 through 215 Processing helix chain 'N' and resid 235 through 250 Processing helix chain 'N' and resid 260 through 264 removed outlier: 3.543A pdb=" N SER N 263 " --> pdb=" O CYS N 260 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N VAL N 264 " --> pdb=" O SER N 261 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 260 through 264' Processing helix chain 'N' and resid 268 through 283 Processing helix chain 'N' and resid 295 through 301 removed outlier: 3.696A pdb=" N CYS N 299 " --> pdb=" O ALA N 295 " (cutoff:3.500A) Processing helix chain 'N' and resid 309 through 325 Processing helix chain 'N' and resid 353 through 359 Processing helix chain 'N' and resid 366 through 379 removed outlier: 3.718A pdb=" N LEU N 370 " --> pdb=" O PRO N 366 " (cutoff:3.500A) Processing helix chain 'N' and resid 381 through 396 removed outlier: 3.553A pdb=" N VAL N 385 " --> pdb=" O ASN N 381 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLN N 386 " --> pdb=" O PRO N 382 " (cutoff:3.500A) Proline residue: N 394 - end of helix Processing helix chain 'N' and resid 413 through 415 No H-bonds generated for 'chain 'N' and resid 413 through 415' Processing helix chain 'N' and resid 416 through 423 Processing helix chain 'N' and resid 441 through 456 Processing helix chain 'N' and resid 460 through 465 Processing helix chain 'N' and resid 472 through 476 Processing helix chain 'N' and resid 503 through 513 Processing helix chain 'N' and resid 530 through 539 removed outlier: 3.832A pdb=" N LEU N 534 " --> pdb=" O PRO N 530 " (cutoff:3.500A) Processing helix chain 'N' and resid 577 through 581 Processing helix chain 'N' and resid 585 through 589 Processing helix chain 'N' and resid 590 through 609 Processing helix chain 'N' and resid 622 through 629 removed outlier: 6.450A pdb=" N GLY N 628 " --> pdb=" O ASN N 625 " (cutoff:3.500A) removed outlier: 5.289A pdb=" N SER N 629 " --> pdb=" O ILE N 626 " (cutoff:3.500A) Processing helix chain 'N' and resid 630 through 644 Processing helix chain 'N' and resid 655 through 660 Processing helix chain 'N' and resid 715 through 721 Processing helix chain 'N' and resid 726 through 731 Processing helix chain 'N' and resid 736 through 751 removed outlier: 3.732A pdb=" N LEU N 747 " --> pdb=" O LEU N 743 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N LEU N 748 " --> pdb=" O LEU N 744 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LYS N 749 " --> pdb=" O GLY N 745 " (cutoff:3.500A) Processing helix chain 'N' and resid 761 through 776 Processing helix chain 'N' and resid 778 through 789 Processing helix chain 'N' and resid 795 through 806 removed outlier: 3.531A pdb=" N THR N 801 " --> pdb=" O ALA N 797 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N THR N 802 " --> pdb=" O PRO N 798 " (cutoff:3.500A) Processing helix chain 'N' and resid 827 through 837 Processing helix chain 'N' and resid 844 through 864 removed outlier: 3.670A pdb=" N VAL N 848 " --> pdb=" O GLU N 844 " (cutoff:3.500A) Processing helix chain 'N' and resid 865 through 869 removed outlier: 3.503A pdb=" N PHE N 868 " --> pdb=" O PRO N 865 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N SER N 869 " --> pdb=" O GLU N 866 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 865 through 869' Processing helix chain 'N' and resid 876 through 892 Processing helix chain 'N' and resid 898 through 902 Processing helix chain 'N' and resid 903 through 915 Processing helix chain 'N' and resid 923 through 935 Processing helix chain 'N' and resid 940 through 951 Processing helix chain 'N' and resid 967 through 972 Processing helix chain 'N' and resid 976 through 987 removed outlier: 3.524A pdb=" N SER N 980 " --> pdb=" O GLU N 976 " (cutoff:3.500A) Processing helix chain 'N' and resid 988 through 990 No H-bonds generated for 'chain 'N' and resid 988 through 990' Processing helix chain 'N' and resid 992 through 1013 Processing helix chain 'N' and resid 1024 through 1044 Processing helix chain 'N' and resid 1051 through 1057 Processing helix chain 'N' and resid 1064 through 1079 removed outlier: 3.748A pdb=" N TYR N1068 " --> pdb=" O GLY N1064 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 42 through 43 Processing sheet with id=AA2, first strand: chain 'A' and resid 288 through 289 removed outlier: 3.690A pdb=" N GLY A 292 " --> pdb=" O GLY A 289 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 372 through 374 removed outlier: 3.590A pdb=" N LEU A 372 " --> pdb=" O MET A 395 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 463 through 464 removed outlier: 4.112A pdb=" N GLU A 463 " --> pdb=" O ILE A 444 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN A 441 " --> pdb=" O ILE A 562 " (cutoff:3.500A) removed outlier: 7.679A pdb=" N PHE A 564 " --> pdb=" O GLN A 441 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N SER A 443 " --> pdb=" O PHE A 564 " (cutoff:3.500A) removed outlier: 7.391A pdb=" N ILE A 566 " --> pdb=" O SER A 443 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N LEU A 445 " --> pdb=" O ILE A 566 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 463 through 464 removed outlier: 4.112A pdb=" N GLU A 463 " --> pdb=" O ILE A 444 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 472 through 474 Processing sheet with id=AA7, first strand: chain 'A' and resid 866 through 867 removed outlier: 6.820A pdb=" N HIS A 853 " --> pdb=" O LEU A 918 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 1090 through 1093 Processing sheet with id=AA9, first strand: chain 'E' and resid 42 through 43 Processing sheet with id=AB1, first strand: chain 'E' and resid 288 through 289 removed outlier: 3.691A pdb=" N GLY E 292 " --> pdb=" O GLY E 289 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'E' and resid 372 through 374 removed outlier: 3.590A pdb=" N LEU E 372 " --> pdb=" O MET E 395 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'E' and resid 463 through 464 removed outlier: 4.112A pdb=" N GLU E 463 " --> pdb=" O ILE E 444 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN E 441 " --> pdb=" O ILE E 562 " (cutoff:3.500A) removed outlier: 7.678A pdb=" N PHE E 564 " --> pdb=" O GLN E 441 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N SER E 443 " --> pdb=" O PHE E 564 " (cutoff:3.500A) removed outlier: 7.391A pdb=" N ILE E 566 " --> pdb=" O SER E 443 " (cutoff:3.500A) removed outlier: 7.071A pdb=" N LEU E 445 " --> pdb=" O ILE E 566 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 463 through 464 removed outlier: 4.112A pdb=" N GLU E 463 " --> pdb=" O ILE E 444 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 472 through 474 Processing sheet with id=AB6, first strand: chain 'E' and resid 866 through 867 removed outlier: 6.820A pdb=" N HIS E 853 " --> pdb=" O LEU E 918 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'E' and resid 1090 through 1093 Processing sheet with id=AB8, first strand: chain 'M' and resid 42 through 43 Processing sheet with id=AB9, first strand: chain 'M' and resid 288 through 289 removed outlier: 3.690A pdb=" N GLY M 292 " --> pdb=" O GLY M 289 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'M' and resid 372 through 374 removed outlier: 3.590A pdb=" N LEU M 372 " --> pdb=" O MET M 395 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'M' and resid 463 through 464 removed outlier: 4.112A pdb=" N GLU M 463 " --> pdb=" O ILE M 444 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN M 441 " --> pdb=" O ILE M 562 " (cutoff:3.500A) removed outlier: 7.678A pdb=" N PHE M 564 " --> pdb=" O GLN M 441 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N SER M 443 " --> pdb=" O PHE M 564 " (cutoff:3.500A) removed outlier: 7.391A pdb=" N ILE M 566 " --> pdb=" O SER M 443 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N LEU M 445 " --> pdb=" O ILE M 566 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'M' and resid 463 through 464 removed outlier: 4.112A pdb=" N GLU M 463 " --> pdb=" O ILE M 444 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'M' and resid 472 through 474 Processing sheet with id=AC5, first strand: chain 'M' and resid 866 through 867 removed outlier: 6.821A pdb=" N HIS M 853 " --> pdb=" O LEU M 918 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'M' and resid 1090 through 1093 Processing sheet with id=AC7, first strand: chain 'I' and resid 42 through 43 Processing sheet with id=AC8, first strand: chain 'I' and resid 288 through 289 removed outlier: 3.690A pdb=" N GLY I 292 " --> pdb=" O GLY I 289 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'I' and resid 372 through 374 removed outlier: 3.590A pdb=" N LEU I 372 " --> pdb=" O MET I 395 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'I' and resid 463 through 464 removed outlier: 4.112A pdb=" N GLU I 463 " --> pdb=" O ILE I 444 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN I 441 " --> pdb=" O ILE I 562 " (cutoff:3.500A) removed outlier: 7.678A pdb=" N PHE I 564 " --> pdb=" O GLN I 441 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N SER I 443 " --> pdb=" O PHE I 564 " (cutoff:3.500A) removed outlier: 7.391A pdb=" N ILE I 566 " --> pdb=" O SER I 443 " (cutoff:3.500A) removed outlier: 7.071A pdb=" N LEU I 445 " --> pdb=" O ILE I 566 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'I' and resid 463 through 464 removed outlier: 4.112A pdb=" N GLU I 463 " --> pdb=" O ILE I 444 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'I' and resid 472 through 474 Processing sheet with id=AD4, first strand: chain 'I' and resid 866 through 867 removed outlier: 6.820A pdb=" N HIS I 853 " --> pdb=" O LEU I 918 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'I' and resid 1090 through 1093 Processing sheet with id=AD6, first strand: chain 'B' and resid 81 through 83 Processing sheet with id=AD7, first strand: chain 'B' and resid 330 through 331 Processing sheet with id=AD8, first strand: chain 'B' and resid 397 through 398 Processing sheet with id=AD9, first strand: chain 'B' and resid 410 through 411 Processing sheet with id=AE1, first strand: chain 'B' and resid 494 through 495 Processing sheet with id=AE2, first strand: chain 'B' and resid 498 through 501 removed outlier: 6.754A pdb=" N ALA B 498 " --> pdb=" O VAL B 619 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N ILE B 621 " --> pdb=" O ALA B 498 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N ILE B 500 " --> pdb=" O ILE B 621 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE2 Processing sheet with id=AE3, first strand: chain 'B' and resid 526 through 529 removed outlier: 3.514A pdb=" N LYS B 571 " --> pdb=" O ILE B 568 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'B' and resid 819 through 822 removed outlier: 6.296A pdb=" N GLN B 809 " --> pdb=" O ILE B 874 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'B' and resid 961 through 963 Processing sheet with id=AE6, first strand: chain 'F' and resid 81 through 83 Processing sheet with id=AE7, first strand: chain 'F' and resid 252 through 253 removed outlier: 3.707A pdb=" N PHE F 252 " --> pdb=" O ILE F 265 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'F' and resid 330 through 331 Processing sheet with id=AE9, first strand: chain 'F' and resid 397 through 398 Processing sheet with id=AF1, first strand: chain 'F' and resid 410 through 411 Processing sheet with id=AF2, first strand: chain 'F' and resid 494 through 495 Processing sheet with id=AF3, first strand: chain 'F' and resid 498 through 501 removed outlier: 6.754A pdb=" N ALA F 498 " --> pdb=" O VAL F 619 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N ILE F 621 " --> pdb=" O ALA F 498 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N ILE F 500 " --> pdb=" O ILE F 621 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF3 Processing sheet with id=AF4, first strand: chain 'F' and resid 526 through 529 removed outlier: 3.514A pdb=" N LYS F 571 " --> pdb=" O ILE F 568 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'F' and resid 819 through 822 removed outlier: 6.297A pdb=" N GLN F 809 " --> pdb=" O ILE F 874 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'F' and resid 961 through 963 Processing sheet with id=AF7, first strand: chain 'J' and resid 81 through 83 Processing sheet with id=AF8, first strand: chain 'J' and resid 330 through 331 Processing sheet with id=AF9, first strand: chain 'J' and resid 397 through 398 Processing sheet with id=AG1, first strand: chain 'J' and resid 410 through 411 Processing sheet with id=AG2, first strand: chain 'J' and resid 494 through 495 Processing sheet with id=AG3, first strand: chain 'J' and resid 498 through 501 removed outlier: 6.753A pdb=" N ALA J 498 " --> pdb=" O VAL J 619 " (cutoff:3.500A) removed outlier: 7.291A pdb=" N ILE J 621 " --> pdb=" O ALA J 498 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N ILE J 500 " --> pdb=" O ILE J 621 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG3 Processing sheet with id=AG4, first strand: chain 'J' and resid 526 through 529 removed outlier: 3.514A pdb=" N LYS J 571 " --> pdb=" O ILE J 568 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'J' and resid 819 through 822 removed outlier: 6.297A pdb=" N GLN J 809 " --> pdb=" O ILE J 874 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'J' and resid 961 through 963 Processing sheet with id=AG7, first strand: chain 'N' and resid 81 through 83 Processing sheet with id=AG8, first strand: chain 'N' and resid 330 through 331 Processing sheet with id=AG9, first strand: chain 'N' and resid 397 through 398 Processing sheet with id=AH1, first strand: chain 'N' and resid 410 through 411 Processing sheet with id=AH2, first strand: chain 'N' and resid 494 through 495 Processing sheet with id=AH3, first strand: chain 'N' and resid 498 through 501 removed outlier: 6.753A pdb=" N ALA N 498 " --> pdb=" O VAL N 619 " (cutoff:3.500A) removed outlier: 7.291A pdb=" N ILE N 621 " --> pdb=" O ALA N 498 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N ILE N 500 " --> pdb=" O ILE N 621 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH3 Processing sheet with id=AH4, first strand: chain 'N' and resid 526 through 529 removed outlier: 3.515A pdb=" N LYS N 571 " --> pdb=" O ILE N 568 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'N' and resid 819 through 822 removed outlier: 6.297A pdb=" N GLN N 809 " --> pdb=" O ILE N 874 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'N' and resid 961 through 963 3075 hydrogen bonds defined for protein. 8673 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: 28.21 Time building geometry restraints manager: 15.10 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.14 - 1.28: 10909 1.28 - 1.42: 16822 1.42 - 1.55: 39025 1.55 - 1.69: 16 1.69 - 1.82: 512 Bond restraints: 67284 Sorted by residual: bond pdb=" N PRO B 284 " pdb=" CD PRO B 284 " ideal model delta sigma weight residual 1.473 1.607 -0.134 1.40e-02 5.10e+03 9.13e+01 bond pdb=" CA PRO E 376 " pdb=" C PRO E 376 " ideal model delta sigma weight residual 1.514 1.470 0.044 5.50e-03 3.31e+04 6.46e+01 bond pdb=" CA PRO M 376 " pdb=" C PRO M 376 " ideal model delta sigma weight residual 1.514 1.470 0.044 5.50e-03 3.31e+04 6.36e+01 bond pdb=" CA PRO A 376 " pdb=" C PRO A 376 " ideal model delta sigma weight residual 1.514 1.471 0.043 5.50e-03 3.31e+04 6.23e+01 bond pdb=" CA PRO I 376 " pdb=" C PRO I 376 " ideal model delta sigma weight residual 1.514 1.471 0.043 5.50e-03 3.31e+04 6.10e+01 ... (remaining 67279 not shown) Histogram of bond angle deviations from ideal: 0.00 - 4.83: 88540 4.83 - 9.66: 2380 9.66 - 14.49: 187 14.49 - 19.32: 22 19.32 - 24.15: 11 Bond angle restraints: 91140 Sorted by residual: angle pdb=" N GLN I 347 " pdb=" CA GLN I 347 " pdb=" C GLN I 347 " ideal model delta sigma weight residual 112.94 91.88 21.06 1.41e+00 5.03e-01 2.23e+02 angle pdb=" N GLN E 347 " pdb=" CA GLN E 347 " pdb=" C GLN E 347 " ideal model delta sigma weight residual 112.94 91.89 21.05 1.41e+00 5.03e-01 2.23e+02 angle pdb=" N GLN A 347 " pdb=" CA GLN A 347 " pdb=" C GLN A 347 " ideal model delta sigma weight residual 112.94 91.93 21.01 1.41e+00 5.03e-01 2.22e+02 angle pdb=" N GLN M 347 " pdb=" CA GLN M 347 " pdb=" C GLN M 347 " ideal model delta sigma weight residual 112.94 91.94 21.00 1.41e+00 5.03e-01 2.22e+02 angle pdb=" N LEU F 283 " pdb=" CA LEU F 283 " pdb=" C LEU F 283 " ideal model delta sigma weight residual 113.16 133.94 -20.78 1.42e+00 4.96e-01 2.14e+02 ... (remaining 91135 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 26.45: 37987 26.45 - 52.90: 2361 52.90 - 79.35: 248 79.35 - 105.80: 24 105.80 - 132.25: 8 Dihedral angle restraints: 40628 sinusoidal: 16704 harmonic: 23924 Sorted by residual: dihedral pdb=" N LEU F 283 " pdb=" C LEU F 283 " pdb=" CA LEU F 283 " pdb=" CB LEU F 283 " ideal model delta harmonic sigma weight residual 122.80 155.37 -32.57 0 2.50e+00 1.60e-01 1.70e+02 dihedral pdb=" C LEU F 283 " pdb=" N LEU F 283 " pdb=" CA LEU F 283 " pdb=" CB LEU F 283 " ideal model delta harmonic sigma weight residual -122.60 -154.34 31.74 0 2.50e+00 1.60e-01 1.61e+02 dihedral pdb=" N LEU B 283 " pdb=" C LEU B 283 " pdb=" CA LEU B 283 " pdb=" CB LEU B 283 " ideal model delta harmonic sigma weight residual 122.80 147.80 -25.00 0 2.50e+00 1.60e-01 1.00e+02 ... (remaining 40625 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.317: 9861 0.317 - 0.634: 292 0.634 - 0.951: 17 0.951 - 1.267: 1 1.267 - 1.584: 1 Chirality restraints: 10172 Sorted by residual: chirality pdb=" CA LEU F 283 " pdb=" N LEU F 283 " pdb=" C LEU F 283 " pdb=" CB LEU F 283 " both_signs ideal model delta sigma weight residual False 2.51 0.93 1.58 2.00e-01 2.50e+01 6.27e+01 chirality pdb=" CA LEU B 283 " pdb=" N LEU B 283 " pdb=" C LEU B 283 " pdb=" CB LEU B 283 " both_signs ideal model delta sigma weight residual False 2.51 1.25 1.26 2.00e-01 2.50e+01 4.00e+01 chirality pdb=" CA PRO I 859 " pdb=" N PRO I 859 " pdb=" C PRO I 859 " pdb=" CB PRO I 859 " both_signs ideal model delta sigma weight residual False 2.72 1.86 0.86 2.00e-01 2.50e+01 1.85e+01 ... (remaining 10169 not shown) Planarity restraints: 11688 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU B 283 " -0.143 5.00e-02 4.00e+02 2.05e-01 6.73e+01 pdb=" N PRO B 284 " 0.354 5.00e-02 4.00e+02 pdb=" CA PRO B 284 " -0.102 5.00e-02 4.00e+02 pdb=" CD PRO B 284 " -0.108 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA ILE J 543 " 0.027 2.00e-02 2.50e+03 5.46e-02 2.98e+01 pdb=" C ILE J 543 " -0.094 2.00e-02 2.50e+03 pdb=" O ILE J 543 " 0.035 2.00e-02 2.50e+03 pdb=" N ASN J 544 " 0.032 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ILE N 543 " 0.027 2.00e-02 2.50e+03 5.45e-02 2.97e+01 pdb=" C ILE N 543 " -0.094 2.00e-02 2.50e+03 pdb=" O ILE N 543 " 0.035 2.00e-02 2.50e+03 pdb=" N ASN N 544 " 0.032 2.00e-02 2.50e+03 ... (remaining 11685 not shown) Histogram of nonbonded interaction distances: 1.10 - 1.86: 41 1.86 - 2.62: 1919 2.62 - 3.38: 90656 3.38 - 4.14: 175255 4.14 - 4.90: 320239 Nonbonded interactions: 588110 Sorted by model distance: nonbonded pdb=" NH2 ARG F1012 " pdb=" OE2 GLU J1015 " model vdw 1.101 3.120 nonbonded pdb=" OE2 GLU B1015 " pdb=" NH2 ARG N1012 " model vdw 1.442 3.120 nonbonded pdb=" NH1 ARG F1012 " pdb=" OE1 GLU J1015 " model vdw 1.459 3.120 nonbonded pdb=" CE2 TYR M 784 " pdb=" CD2 TYR M 828 " model vdw 1.460 3.640 nonbonded pdb=" CE2 TYR E 784 " pdb=" CD2 TYR E 828 " model vdw 1.460 3.640 ... (remaining 588105 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'E' selection = chain 'I' selection = chain 'M' } ncs_group { reference = (chain 'B' and resid 43 through 1093) selection = (chain 'F' and resid 43 through 1093) selection = (chain 'J' and resid 43 through 1093) selection = (chain 'N' and resid 43 through 1093) } ncs_group { reference = chain 'C' selection = chain 'G' selection = chain 'K' selection = chain 'O' } 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 individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 9.150 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.050 Extract box with map and model: 1.930 Check model and map are aligned: 0.370 Set scattering table: 0.470 Process input model: 119.330 Find NCS groups from input model: 3.480 Set up NCS constraints: 0.340 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:14.740 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 149.890 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6402 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 : 0.014 0.134 67284 Z= 0.922 Angle : 1.871 24.151 91140 Z= 1.318 Chirality : 0.129 1.584 10172 Planarity : 0.009 0.205 11688 Dihedral : 16.109 132.251 25212 Min Nonbonded Distance : 1.101 Molprobity Statistics. All-atom Clashscore : 28.45 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.86 % Favored : 96.13 % Rotamer: Outliers : 3.87 % Allowed : 17.47 % Favored : 78.66 % Cbeta Deviations : 2.76 % Peptide Plane: Cis-proline : 6.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.63 (0.09), residues: 8108 helix: 0.05 (0.08), residues: 4116 sheet: -0.84 (0.29), residues: 256 loop : -0.81 (0.10), residues: 3736 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.003 TRP F 262 HIS 0.010 0.002 HIS B 112 PHE 0.039 0.003 PHE J 333 TYR 0.039 0.003 TYR J 167 ARG 0.014 0.001 ARG J 103 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2357 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 280 poor density : 2077 time to evaluate : 5.525 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 67 ARG cc_start: 0.6954 (mtt180) cc_final: 0.6753 (mtt180) REVERT: A 83 LYS cc_start: 0.8072 (tttm) cc_final: 0.7659 (ttmm) REVERT: A 133 LEU cc_start: 0.8210 (tp) cc_final: 0.7985 (tt) REVERT: A 173 GLU cc_start: 0.7388 (tt0) cc_final: 0.7157 (tt0) REVERT: A 204 MET cc_start: 0.8129 (tpp) cc_final: 0.7924 (tpp) REVERT: A 286 LYS cc_start: 0.7907 (mttp) cc_final: 0.6919 (mttp) REVERT: A 293 CYS cc_start: 0.7623 (m) cc_final: 0.7406 (m) REVERT: A 297 LEU cc_start: 0.8454 (mt) cc_final: 0.8151 (mm) REVERT: A 338 ASP cc_start: 0.7530 (t0) cc_final: 0.7306 (p0) REVERT: A 350 GLU cc_start: 0.7745 (tt0) cc_final: 0.7464 (tt0) REVERT: A 353 GLU cc_start: 0.7092 (mt-10) cc_final: 0.6381 (mt-10) REVERT: A 356 GLU cc_start: 0.7590 (mt-10) cc_final: 0.7046 (mt-10) REVERT: A 417 PHE cc_start: 0.8114 (m-80) cc_final: 0.7889 (m-80) REVERT: A 477 ARG cc_start: 0.7323 (mtm180) cc_final: 0.7068 (mtm180) REVERT: A 491 ARG cc_start: 0.8084 (mmm160) cc_final: 0.7630 (tpt170) REVERT: A 556 MET cc_start: 0.8449 (mtp) cc_final: 0.8021 (mtm) REVERT: A 604 LEU cc_start: 0.8276 (tp) cc_final: 0.8074 (tt) REVERT: A 873 TYR cc_start: 0.6519 (t80) cc_final: 0.6139 (t80) REVERT: A 1100 MET cc_start: 0.6104 (mtm) cc_final: 0.5839 (mtm) REVERT: A 1106 LYS cc_start: 0.5490 (OUTLIER) cc_final: 0.5283 (tmtp) REVERT: E 20 GLN cc_start: 0.8248 (tt0) cc_final: 0.8005 (tt0) REVERT: E 85 MET cc_start: 0.8194 (mmm) cc_final: 0.7951 (mmp) REVERT: E 160 ASP cc_start: 0.7661 (t0) cc_final: 0.7181 (t0) REVERT: E 286 LYS cc_start: 0.7665 (mttp) cc_final: 0.6870 (mttt) REVERT: E 500 ARG cc_start: 0.6335 (mtt180) cc_final: 0.6035 (tpp80) REVERT: E 502 MET cc_start: 0.7813 (mmm) cc_final: 0.7309 (mtp) REVERT: E 518 PHE cc_start: 0.7603 (m-80) cc_final: 0.7151 (m-80) REVERT: E 546 ASP cc_start: 0.7367 (m-30) cc_final: 0.7118 (m-30) REVERT: E 603 LYS cc_start: 0.7986 (mttp) cc_final: 0.7711 (mtpp) REVERT: E 786 LEU cc_start: 0.6524 (OUTLIER) cc_final: 0.6243 (mt) REVERT: E 789 MET cc_start: 0.6374 (mtp) cc_final: 0.6119 (mtp) REVERT: G 374 THR cc_start: 0.3457 (OUTLIER) cc_final: 0.3157 (t) REVERT: M 69 GLU cc_start: 0.7140 (tt0) cc_final: 0.6813 (tt0) REVERT: M 70 ASP cc_start: 0.7507 (m-30) cc_final: 0.7293 (m-30) REVERT: M 133 LEU cc_start: 0.7711 (tp) cc_final: 0.7272 (tp) REVERT: M 134 GLN cc_start: 0.7956 (mt0) cc_final: 0.7734 (mt0) REVERT: M 153 LEU cc_start: 0.8257 (mt) cc_final: 0.8025 (mt) REVERT: M 163 ASN cc_start: 0.7972 (m110) cc_final: 0.7686 (m110) REVERT: M 245 LEU cc_start: 0.7768 (mt) cc_final: 0.7509 (mp) REVERT: M 324 ILE cc_start: 0.7933 (pt) cc_final: 0.7682 (pp) REVERT: M 417 PHE cc_start: 0.8359 (m-80) cc_final: 0.8105 (m-80) REVERT: M 481 HIS cc_start: 0.7280 (m-70) cc_final: 0.6933 (m90) REVERT: M 564 PHE cc_start: 0.7187 (t80) cc_final: 0.6955 (t80) REVERT: M 786 LEU cc_start: 0.6304 (OUTLIER) cc_final: 0.6018 (mt) REVERT: I 21 THR cc_start: 0.7964 (p) cc_final: 0.7719 (t) REVERT: I 41 ASP cc_start: 0.7804 (m-30) cc_final: 0.7596 (m-30) REVERT: I 67 ARG cc_start: 0.6941 (mtt180) cc_final: 0.6143 (mtt180) REVERT: I 79 GLN cc_start: 0.7838 (mm110) cc_final: 0.7213 (mm-40) REVERT: I 85 MET cc_start: 0.7990 (mmm) cc_final: 0.7656 (mmt) REVERT: I 86 ARG cc_start: 0.7307 (mmm160) cc_final: 0.6202 (mmm160) REVERT: I 185 GLU cc_start: 0.7221 (pt0) cc_final: 0.6996 (pt0) REVERT: I 239 GLN cc_start: 0.7260 (tp40) cc_final: 0.7057 (tp-100) REVERT: I 331 PHE cc_start: 0.7865 (m-80) cc_final: 0.7563 (m-80) REVERT: I 335 PHE cc_start: 0.7931 (m-80) cc_final: 0.7632 (m-80) REVERT: I 619 MET cc_start: 0.7737 (mmm) cc_final: 0.7091 (tpp) REVERT: B 81 LYS cc_start: 0.8079 (ttmt) cc_final: 0.7860 (mtpt) REVERT: B 83 LYS cc_start: 0.8229 (ttmt) cc_final: 0.7931 (mtpp) REVERT: B 122 MET cc_start: 0.8000 (mmm) cc_final: 0.7186 (mmm) REVERT: B 141 GLN cc_start: 0.7705 (mm-40) cc_final: 0.7412 (mt0) REVERT: B 142 ASP cc_start: 0.7861 (t0) cc_final: 0.7622 (t0) REVERT: B 160 GLU cc_start: 0.7495 (mt-10) cc_final: 0.7181 (mt-10) REVERT: B 165 GLU cc_start: 0.7429 (mp0) cc_final: 0.7030 (mp0) REVERT: B 197 ASP cc_start: 0.7062 (m-30) cc_final: 0.6820 (m-30) REVERT: B 229 ASN cc_start: 0.8115 (m110) cc_final: 0.7865 (m-40) REVERT: B 303 PRO cc_start: 0.8240 (OUTLIER) cc_final: 0.8004 (Cg_endo) REVERT: B 328 TYR cc_start: 0.8171 (m-80) cc_final: 0.7659 (m-80) REVERT: B 346 ASN cc_start: 0.7498 (m110) cc_final: 0.7203 (m-40) REVERT: B 349 TYR cc_start: 0.7061 (m-10) cc_final: 0.6838 (m-10) REVERT: B 355 ILE cc_start: 0.8551 (OUTLIER) cc_final: 0.8203 (mm) REVERT: B 359 ASP cc_start: 0.7466 (t0) cc_final: 0.7244 (t0) REVERT: B 362 GLU cc_start: 0.7136 (mt-10) cc_final: 0.6781 (mp0) REVERT: B 375 ASP cc_start: 0.7583 (t70) cc_final: 0.7317 (t70) REVERT: B 383 LYS cc_start: 0.8211 (mtmm) cc_final: 0.7992 (mtpp) REVERT: B 388 TYR cc_start: 0.8436 (m-80) cc_final: 0.8059 (m-80) REVERT: B 401 GLU cc_start: 0.7513 (mt-10) cc_final: 0.7240 (mt-10) REVERT: B 419 TYR cc_start: 0.7592 (m-80) cc_final: 0.7385 (m-80) REVERT: B 423 ASN cc_start: 0.7076 (t0) cc_final: 0.6740 (t0) REVERT: B 434 CYS cc_start: 0.7956 (t) cc_final: 0.7696 (p) REVERT: B 460 SER cc_start: 0.8345 (OUTLIER) cc_final: 0.8004 (t) REVERT: B 462 LYS cc_start: 0.8124 (ttpt) cc_final: 0.7759 (ptmm) REVERT: B 467 VAL cc_start: 0.8035 (OUTLIER) cc_final: 0.7708 (m) REVERT: B 471 VAL cc_start: 0.8495 (OUTLIER) cc_final: 0.8291 (t) REVERT: B 508 VAL cc_start: 0.7721 (t) cc_final: 0.7504 (p) REVERT: B 527 GLN cc_start: 0.7922 (mt0) cc_final: 0.7707 (mt0) REVERT: B 531 GLN cc_start: 0.7872 (OUTLIER) cc_final: 0.7422 (pp30) REVERT: B 571 LYS cc_start: 0.7870 (mttp) cc_final: 0.7572 (mttp) REVERT: B 620 LEU cc_start: 0.8345 (OUTLIER) cc_final: 0.8117 (tp) REVERT: B 631 PHE cc_start: 0.8328 (t80) cc_final: 0.8116 (t80) REVERT: B 635 LEU cc_start: 0.7890 (tp) cc_final: 0.7638 (mt) REVERT: B 685 PHE cc_start: 0.8038 (t80) cc_final: 0.7756 (t80) REVERT: B 715 ASN cc_start: 0.7326 (t0) cc_final: 0.6696 (t0) REVERT: B 718 GLU cc_start: 0.7864 (pt0) cc_final: 0.7512 (pm20) REVERT: B 724 THR cc_start: 0.7760 (OUTLIER) cc_final: 0.7533 (p) REVERT: B 742 ILE cc_start: 0.8326 (mt) cc_final: 0.7994 (mp) REVERT: B 750 ARG cc_start: 0.7625 (OUTLIER) cc_final: 0.7234 (mtm-85) REVERT: B 755 PHE cc_start: 0.7444 (t80) cc_final: 0.7058 (t80) REVERT: B 767 GLU cc_start: 0.7257 (OUTLIER) cc_final: 0.7024 (mm-30) REVERT: B 780 LEU cc_start: 0.8001 (tp) cc_final: 0.7601 (tt) REVERT: B 789 THR cc_start: 0.7797 (m) cc_final: 0.7545 (t) REVERT: B 812 LEU cc_start: 0.7922 (mt) cc_final: 0.7707 (mp) REVERT: B 820 GLU cc_start: 0.7373 (OUTLIER) cc_final: 0.6732 (tt0) REVERT: B 823 SER cc_start: 0.8525 (m) cc_final: 0.8295 (p) REVERT: B 824 ASN cc_start: 0.8068 (m-40) cc_final: 0.7828 (m-40) REVERT: B 831 ILE cc_start: 0.7456 (mt) cc_final: 0.7239 (mm) REVERT: B 838 LYS cc_start: 0.7869 (mtpt) cc_final: 0.7447 (mtpp) REVERT: B 871 MET cc_start: 0.8390 (mtt) cc_final: 0.8108 (mtt) REVERT: B 884 GLU cc_start: 0.7489 (mt-10) cc_final: 0.7179 (mt-10) REVERT: B 885 TYR cc_start: 0.7604 (t80) cc_final: 0.7308 (t80) REVERT: B 889 ILE cc_start: 0.8032 (pt) cc_final: 0.7816 (mp) REVERT: B 925 LEU cc_start: 0.7724 (tp) cc_final: 0.7514 (tt) REVERT: B 929 GLN cc_start: 0.8054 (tp40) cc_final: 0.7789 (tp40) REVERT: B 957 ILE cc_start: 0.7785 (mt) cc_final: 0.7488 (mt) REVERT: B 970 SER cc_start: 0.8260 (m) cc_final: 0.7612 (p) REVERT: B 971 ASP cc_start: 0.7642 (m-30) cc_final: 0.7148 (m-30) REVERT: B 985 ASP cc_start: 0.7513 (m-30) cc_final: 0.7249 (t0) REVERT: B 994 GLN cc_start: 0.7858 (pt0) cc_final: 0.7471 (mt0) REVERT: B 997 GLN cc_start: 0.7777 (tp40) cc_final: 0.7521 (mm110) REVERT: B 1004 MET cc_start: 0.8291 (mmm) cc_final: 0.8056 (mmt) REVERT: B 1030 GLU cc_start: 0.7311 (tt0) cc_final: 0.7043 (tt0) REVERT: B 1037 LYS cc_start: 0.7340 (tttt) cc_final: 0.7066 (ttpp) REVERT: B 1051 MET cc_start: 0.7864 (mtp) cc_final: 0.7546 (mtm) REVERT: B 1067 SER cc_start: 0.7472 (OUTLIER) cc_final: 0.7257 (p) REVERT: B 1079 GLU cc_start: 0.6807 (mt-10) cc_final: 0.6471 (mt-10) REVERT: F 50 ASP cc_start: 0.7168 (t0) cc_final: 0.6953 (t0) REVERT: F 65 SER cc_start: 0.8174 (t) cc_final: 0.7872 (p) REVERT: F 81 LYS cc_start: 0.8007 (ttmt) cc_final: 0.7594 (ttpp) REVERT: F 83 LYS cc_start: 0.8131 (ttmt) cc_final: 0.7807 (mtpt) REVERT: F 104 ILE cc_start: 0.8299 (mt) cc_final: 0.8030 (mm) REVERT: F 107 ASP cc_start: 0.7505 (p0) cc_final: 0.7288 (OUTLIER) REVERT: F 144 ARG cc_start: 0.7359 (ttp80) cc_final: 0.6799 (ttp80) REVERT: F 159 ASP cc_start: 0.7345 (m-30) cc_final: 0.7065 (p0) REVERT: F 161 LEU cc_start: 0.8227 (tp) cc_final: 0.7991 (tt) REVERT: F 184 GLU cc_start: 0.7419 (mt-10) cc_final: 0.7132 (mt-10) REVERT: F 270 ASP cc_start: 0.7059 (m-30) cc_final: 0.6839 (m-30) REVERT: F 286 GLU cc_start: 0.7253 (OUTLIER) cc_final: 0.7053 (tp30) REVERT: F 298 PRO cc_start: 0.7713 (OUTLIER) cc_final: 0.7494 (Cg_exo) REVERT: F 305 PHE cc_start: 0.7978 (m-80) cc_final: 0.7589 (m-80) REVERT: F 308 ASP cc_start: 0.7535 (m-30) cc_final: 0.7216 (m-30) REVERT: F 310 GLU cc_start: 0.7140 (mt-10) cc_final: 0.6503 (mt-10) REVERT: F 318 ASP cc_start: 0.7348 (m-30) cc_final: 0.7145 (m-30) REVERT: F 327 LYS cc_start: 0.7950 (ttmt) cc_final: 0.7519 (tttm) REVERT: F 351 LYS cc_start: 0.7774 (mtmt) cc_final: 0.7572 (mtmm) REVERT: F 375 ASP cc_start: 0.7361 (t70) cc_final: 0.7024 (t0) REVERT: F 405 VAL cc_start: 0.8062 (t) cc_final: 0.7787 (m) REVERT: F 415 ASP cc_start: 0.7729 (m-30) cc_final: 0.7483 (m-30) REVERT: F 423 ASN cc_start: 0.7292 (t0) cc_final: 0.7019 (t0) REVERT: F 428 LYS cc_start: 0.8202 (tttt) cc_final: 0.7729 (ttpp) REVERT: F 433 ASN cc_start: 0.7677 (m-40) cc_final: 0.7392 (m110) REVERT: F 434 CYS cc_start: 0.7064 (t) cc_final: 0.6807 (p) REVERT: F 437 ASP cc_start: 0.7020 (m-30) cc_final: 0.5789 (m-30) REVERT: F 467 VAL cc_start: 0.7621 (OUTLIER) cc_final: 0.7310 (m) REVERT: F 493 LEU cc_start: 0.8088 (tp) cc_final: 0.7845 (tp) REVERT: F 502 GLU cc_start: 0.7711 (tt0) cc_final: 0.7426 (tt0) REVERT: F 589 GLN cc_start: 0.7179 (mp-120) cc_final: 0.6948 (mt0) REVERT: F 620 LEU cc_start: 0.7981 (OUTLIER) cc_final: 0.7779 (tp) REVERT: F 622 ARG cc_start: 0.7697 (mtt-85) cc_final: 0.7493 (mtt-85) REVERT: F 627 ARG cc_start: 0.7090 (ttp80) cc_final: 0.6876 (ttp80) REVERT: F 631 PHE cc_start: 0.7774 (t80) cc_final: 0.7572 (t80) REVERT: F 642 LYS cc_start: 0.7376 (tttt) cc_final: 0.7107 (ttpp) REVERT: F 660 ILE cc_start: 0.7521 (mt) cc_final: 0.7248 (mp) REVERT: F 667 GLN cc_start: 0.7308 (mm-40) cc_final: 0.7084 (tt0) REVERT: F 687 GLU cc_start: 0.6863 (tt0) cc_final: 0.6443 (tt0) REVERT: F 718 GLU cc_start: 0.7799 (pt0) cc_final: 0.7154 (pp20) REVERT: F 769 VAL cc_start: 0.8047 (OUTLIER) cc_final: 0.7844 (p) REVERT: F 775 SER cc_start: 0.7807 (m) cc_final: 0.6893 (p) REVERT: F 784 TYR cc_start: 0.7902 (m-80) cc_final: 0.7494 (m-80) REVERT: F 789 THR cc_start: 0.8176 (m) cc_final: 0.7776 (p) REVERT: F 791 LYS cc_start: 0.7680 (OUTLIER) cc_final: 0.7306 (mmtm) REVERT: F 840 ASN cc_start: 0.7088 (m110) cc_final: 0.6656 (m110) REVERT: F 845 ARG cc_start: 0.7373 (ttp-110) cc_final: 0.7099 (ptm-80) REVERT: F 871 MET cc_start: 0.8431 (mtt) cc_final: 0.8226 (mtm) REVERT: F 881 HIS cc_start: 0.7941 (t70) cc_final: 0.7383 (t70) REVERT: F 883 MET cc_start: 0.7800 (mtt) cc_final: 0.7521 (mtm) REVERT: F 898 ASP cc_start: 0.7126 (t0) cc_final: 0.6302 (t0) REVERT: F 900 TYR cc_start: 0.7911 (m-80) cc_final: 0.7615 (m-80) REVERT: F 901 GLN cc_start: 0.7454 (mt0) cc_final: 0.7116 (mt0) REVERT: F 911 LEU cc_start: 0.7395 (tp) cc_final: 0.7089 (tt) REVERT: F 923 CYS cc_start: 0.7277 (m) cc_final: 0.6885 (m) REVERT: F 958 VAL cc_start: 0.8244 (OUTLIER) cc_final: 0.8003 (p) REVERT: F 991 ASP cc_start: 0.7270 (m-30) cc_final: 0.6968 (m-30) REVERT: F 1040 SER cc_start: 0.6062 (OUTLIER) cc_final: 0.5735 (m) REVERT: J 65 SER cc_start: 0.8386 (t) cc_final: 0.7909 (p) REVERT: J 79 ASP cc_start: 0.7059 (t0) cc_final: 0.6766 (t0) REVERT: J 81 LYS cc_start: 0.7456 (ttmt) cc_final: 0.7174 (ptpp) REVERT: J 122 MET cc_start: 0.8217 (mmm) cc_final: 0.7980 (mmm) REVERT: J 142 ASP cc_start: 0.7355 (t0) cc_final: 0.7022 (t0) REVERT: J 146 THR cc_start: 0.8159 (p) cc_final: 0.7920 (m) REVERT: J 165 GLU cc_start: 0.7584 (mp0) cc_final: 0.7346 (mp0) REVERT: J 185 MET cc_start: 0.8349 (mtt) cc_final: 0.8146 (mtp) REVERT: J 229 ASN cc_start: 0.7919 (m110) cc_final: 0.7402 (m110) REVERT: J 269 LEU cc_start: 0.8065 (mm) cc_final: 0.7777 (mt) REVERT: J 273 ASN cc_start: 0.7759 (t0) cc_final: 0.7272 (t0) REVERT: J 286 GLU cc_start: 0.7242 (OUTLIER) cc_final: 0.6966 (tt0) REVERT: J 303 PRO cc_start: 0.8516 (OUTLIER) cc_final: 0.8146 (Cg_endo) REVERT: J 309 ASP cc_start: 0.7008 (t0) cc_final: 0.6753 (t0) REVERT: J 347 ARG cc_start: 0.7907 (mtm-85) cc_final: 0.7695 (mtm180) REVERT: J 349 TYR cc_start: 0.7415 (m-10) cc_final: 0.7115 (m-10) REVERT: J 351 LYS cc_start: 0.7951 (mtmt) cc_final: 0.7524 (mtmm) REVERT: J 372 MET cc_start: 0.8245 (mmm) cc_final: 0.7979 (mmt) REVERT: J 383 LYS cc_start: 0.7970 (mtmm) cc_final: 0.7733 (mtpp) REVERT: J 405 VAL cc_start: 0.8322 (t) cc_final: 0.8021 (m) REVERT: J 406 VAL cc_start: 0.8137 (t) cc_final: 0.7884 (p) REVERT: J 411 TYR cc_start: 0.8132 (p90) cc_final: 0.7786 (p90) REVERT: J 419 TYR cc_start: 0.7424 (m-80) cc_final: 0.7172 (m-80) REVERT: J 428 LYS cc_start: 0.8043 (tttt) cc_final: 0.7679 (ttmm) REVERT: J 456 ASP cc_start: 0.7070 (m-30) cc_final: 0.6623 (m-30) REVERT: J 460 SER cc_start: 0.8306 (OUTLIER) cc_final: 0.8043 (p) REVERT: J 462 LYS cc_start: 0.7706 (ttpt) cc_final: 0.7301 (ttpt) REVERT: J 467 VAL cc_start: 0.7823 (OUTLIER) cc_final: 0.7490 (m) REVERT: J 502 GLU cc_start: 0.7497 (tt0) cc_final: 0.7060 (tt0) REVERT: J 531 GLN cc_start: 0.7561 (OUTLIER) cc_final: 0.6820 (pt0) REVERT: J 536 LYS cc_start: 0.8080 (ttmt) cc_final: 0.7828 (ttpt) REVERT: J 547 LEU cc_start: 0.7755 (mt) cc_final: 0.7543 (mt) REVERT: J 569 LEU cc_start: 0.8571 (mt) cc_final: 0.8356 (mp) REVERT: J 582 LEU cc_start: 0.8503 (mt) cc_final: 0.8158 (mp) REVERT: J 586 TYR cc_start: 0.8200 (p90) cc_final: 0.7956 (p90) REVERT: J 590 ASP cc_start: 0.7267 (t0) cc_final: 0.6930 (t0) REVERT: J 603 GLN cc_start: 0.7558 (mt0) cc_final: 0.7348 (mt0) REVERT: J 620 LEU cc_start: 0.8032 (OUTLIER) cc_final: 0.7826 (tp) REVERT: J 627 ARG cc_start: 0.6955 (ttp80) cc_final: 0.6452 (ptm160) REVERT: J 642 LYS cc_start: 0.7595 (tttt) cc_final: 0.7378 (ttpp) REVERT: J 740 GLN cc_start: 0.8142 (mt0) cc_final: 0.7522 (mt0) REVERT: J 753 PRO cc_start: 0.8073 (Cg_exo) cc_final: 0.7639 (Cg_endo) REVERT: J 763 SER cc_start: 0.8448 (t) cc_final: 0.8139 (m) REVERT: J 777 LYS cc_start: 0.7716 (mttm) cc_final: 0.7502 (mttm) REVERT: J 789 THR cc_start: 0.8223 (m) cc_final: 0.7768 (p) REVERT: J 791 LYS cc_start: 0.7175 (OUTLIER) cc_final: 0.6919 (mttm) REVERT: J 793 SER cc_start: 0.8331 (t) cc_final: 0.7784 (p) REVERT: J 810 VAL cc_start: 0.8290 (t) cc_final: 0.8075 (p) REVERT: J 830 VAL cc_start: 0.8297 (t) cc_final: 0.8013 (p) REVERT: J 859 TRP cc_start: 0.7774 (m100) cc_final: 0.7491 (m100) REVERT: J 868 PHE cc_start: 0.8032 (m-80) cc_final: 0.7762 (m-80) REVERT: J 871 MET cc_start: 0.8083 (mtt) cc_final: 0.7880 (mtp) REVERT: J 913 ASP cc_start: 0.6831 (m-30) cc_final: 0.6500 (m-30) REVERT: J 916 GLN cc_start: 0.8104 (mm110) cc_final: 0.7899 (mm-40) REVERT: J 925 LEU cc_start: 0.8247 (tp) cc_final: 0.7977 (tm) REVERT: J 927 ARG cc_start: 0.7869 (ttt180) cc_final: 0.7651 (ttt90) REVERT: J 929 GLN cc_start: 0.7618 (tp40) cc_final: 0.7087 (tp-100) REVERT: J 958 VAL cc_start: 0.8322 (OUTLIER) cc_final: 0.8029 (m) REVERT: J 970 SER cc_start: 0.8129 (m) cc_final: 0.7735 (p) REVERT: J 977 MET cc_start: 0.6786 (tpp) cc_final: 0.6351 (tmm) REVERT: J 1002 LEU cc_start: 0.7746 (tp) cc_final: 0.7518 (tt) REVERT: J 1016 LEU cc_start: 0.7951 (mt) cc_final: 0.7712 (mp) REVERT: J 1021 LYS cc_start: 0.7998 (mttt) cc_final: 0.7690 (mtmm) REVERT: J 1022 VAL cc_start: 0.8123 (t) cc_final: 0.7903 (m) REVERT: J 1050 ASP cc_start: 0.7458 (t0) cc_final: 0.7216 (t70) REVERT: J 1051 MET cc_start: 0.7571 (mtp) cc_final: 0.7073 (ttm) REVERT: J 1052 THR cc_start: 0.8006 (p) cc_final: 0.7691 (t) REVERT: J 1060 LEU cc_start: 0.7878 (mt) cc_final: 0.7634 (mp) REVERT: J 1081 GLU cc_start: 0.7529 (tt0) cc_final: 0.7028 (tm-30) REVERT: J 1082 VAL cc_start: 0.8074 (OUTLIER) cc_final: 0.6971 (m) REVERT: N 47 ASP cc_start: 0.7237 (m-30) cc_final: 0.6979 (m-30) REVERT: N 81 LYS cc_start: 0.7964 (ttmt) cc_final: 0.7526 (mtmm) REVERT: N 88 LEU cc_start: 0.8218 (OUTLIER) cc_final: 0.7911 (mp) REVERT: N 108 LYS cc_start: 0.7734 (mttm) cc_final: 0.7453 (mmtm) REVERT: N 122 MET cc_start: 0.8195 (mmm) cc_final: 0.7984 (mmm) REVERT: N 130 MET cc_start: 0.8665 (mtp) cc_final: 0.8425 (mtm) REVERT: N 142 ASP cc_start: 0.7414 (t0) cc_final: 0.6873 (t0) REVERT: N 143 PRO cc_start: 0.8220 (Cg_endo) cc_final: 0.8013 (Cg_exo) REVERT: N 162 LEU cc_start: 0.7785 (mt) cc_final: 0.7516 (mt) REVERT: N 165 GLU cc_start: 0.7036 (mp0) cc_final: 0.6595 (mp0) REVERT: N 195 ASN cc_start: 0.7577 (p0) cc_final: 0.7327 (p0) REVERT: N 198 GLU cc_start: 0.7842 (mt-10) cc_final: 0.7619 (mt-10) REVERT: N 222 GLU cc_start: 0.7184 (mt-10) cc_final: 0.6944 (mt-10) REVERT: N 247 GLU cc_start: 0.8155 (mt-10) cc_final: 0.7452 (mt-10) REVERT: N 257 ASN cc_start: 0.8033 (p0) cc_final: 0.7818 (p0) REVERT: N 260 CYS cc_start: 0.6865 (t) cc_final: 0.6637 (t) REVERT: N 286 GLU cc_start: 0.6955 (OUTLIER) cc_final: 0.6614 (tt0) REVERT: N 293 ASP cc_start: 0.7453 (t0) cc_final: 0.7122 (t0) REVERT: N 298 PRO cc_start: 0.7988 (OUTLIER) cc_final: 0.7771 (Cg_exo) REVERT: N 310 GLU cc_start: 0.6979 (mt-10) cc_final: 0.6550 (mt-10) REVERT: N 318 ASP cc_start: 0.6690 (m-30) cc_final: 0.6488 (m-30) REVERT: N 327 LYS cc_start: 0.7597 (ttmt) cc_final: 0.7395 (ttmt) REVERT: N 331 LYS cc_start: 0.8398 (mttt) cc_final: 0.8102 (mttm) REVERT: N 351 LYS cc_start: 0.7672 (mtmt) cc_final: 0.7458 (ptmm) REVERT: N 386 GLN cc_start: 0.7408 (tp-100) cc_final: 0.7047 (mm-40) REVERT: N 388 TYR cc_start: 0.8213 (m-80) cc_final: 0.7727 (m-80) REVERT: N 406 VAL cc_start: 0.8255 (t) cc_final: 0.8001 (p) REVERT: N 423 ASN cc_start: 0.7099 (t0) cc_final: 0.6580 (p0) REVERT: N 428 LYS cc_start: 0.8113 (tttt) cc_final: 0.7764 (ttpp) REVERT: N 462 LYS cc_start: 0.7905 (ttpt) cc_final: 0.7592 (ttpt) REVERT: N 467 VAL cc_start: 0.7995 (OUTLIER) cc_final: 0.7781 (p) REVERT: N 481 MET cc_start: 0.8252 (mtp) cc_final: 0.8015 (mtm) REVERT: N 492 ASP cc_start: 0.6973 (p0) cc_final: 0.6771 (p0) REVERT: N 502 GLU cc_start: 0.7347 (tt0) cc_final: 0.6932 (tp30) REVERT: N 513 TYR cc_start: 0.7647 (m-80) cc_final: 0.7389 (m-80) REVERT: N 531 GLN cc_start: 0.7753 (OUTLIER) cc_final: 0.7417 (pt0) REVERT: N 532 GLN cc_start: 0.7392 (mt0) cc_final: 0.7120 (pt0) REVERT: N 555 ARG cc_start: 0.7600 (mtm180) cc_final: 0.7370 (mtm-85) REVERT: N 614 ARG cc_start: 0.7325 (mtt180) cc_final: 0.7007 (mpp80) REVERT: N 631 PHE cc_start: 0.8212 (t80) cc_final: 0.7890 (t80) REVERT: N 654 ASP cc_start: 0.7754 (t0) cc_final: 0.7546 (t0) REVERT: N 729 GLN cc_start: 0.8517 (tp40) cc_final: 0.8098 (tp40) REVERT: N 736 CYS cc_start: 0.7610 (t) cc_final: 0.7393 (t) REVERT: N 766 ILE cc_start: 0.7993 (mt) cc_final: 0.7473 (mm) REVERT: N 767 GLU cc_start: 0.7206 (OUTLIER) cc_final: 0.6898 (mm-30) REVERT: N 789 THR cc_start: 0.7983 (m) cc_final: 0.7556 (p) REVERT: N 791 LYS cc_start: 0.7584 (OUTLIER) cc_final: 0.6828 (mttp) REVERT: N 792 PHE cc_start: 0.7882 (t80) cc_final: 0.7393 (t80) REVERT: N 805 VAL cc_start: 0.8465 (t) cc_final: 0.8217 (m) REVERT: N 830 VAL cc_start: 0.7603 (t) cc_final: 0.7335 (p) REVERT: N 837 TYR cc_start: 0.7690 (m-80) cc_final: 0.7428 (m-80) REVERT: N 871 MET cc_start: 0.8010 (mtt) cc_final: 0.7652 (mtt) REVERT: N 885 TYR cc_start: 0.7560 (t80) cc_final: 0.7260 (t80) REVERT: N 913 ASP cc_start: 0.7269 (m-30) cc_final: 0.6947 (m-30) REVERT: N 925 LEU cc_start: 0.7885 (tp) cc_final: 0.7578 (tm) REVERT: N 926 ASN cc_start: 0.7510 (m-40) cc_final: 0.7096 (m-40) REVERT: N 929 GLN cc_start: 0.7877 (tp40) cc_final: 0.7606 (mm-40) REVERT: N 976 GLU cc_start: 0.7802 (tt0) cc_final: 0.7424 (mt-10) REVERT: N 981 LEU cc_start: 0.8034 (mt) cc_final: 0.7814 (mp) REVERT: N 1008 ILE cc_start: 0.7633 (OUTLIER) cc_final: 0.7410 (mp) REVERT: N 1038 ASP cc_start: 0.7394 (m-30) cc_final: 0.6937 (m-30) REVERT: N 1066 CYS cc_start: 0.7572 (m) cc_final: 0.7262 (t) REVERT: N 1067 SER cc_start: 0.8000 (OUTLIER) cc_final: 0.7727 (t) REVERT: N 1070 THR cc_start: 0.7579 (m) cc_final: 0.7235 (p) REVERT: N 1083 LYS cc_start: 0.7481 (mmtm) cc_final: 0.7251 (mmtm) outliers start: 280 outliers final: 73 residues processed: 2280 average time/residue: 1.4221 time to fit residues: 4248.7742 Evaluate side-chains 1804 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 114 poor density : 1690 time to evaluate : 5.497 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 358 VAL Chi-restraints excluded: chain A residue 423 ILE Chi-restraints excluded: chain A residue 581 SER Chi-restraints excluded: chain A residue 926 VAL Chi-restraints excluded: chain A residue 1106 LYS Chi-restraints excluded: chain A residue 1145 ILE Chi-restraints excluded: chain A residue 1176 LEU Chi-restraints excluded: chain A residue 1211 VAL Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain C residue 338 TYR Chi-restraints excluded: chain C residue 374 THR Chi-restraints excluded: chain C residue 378 VAL Chi-restraints excluded: chain C residue 382 LEU Chi-restraints excluded: chain E residue 358 VAL Chi-restraints excluded: chain E residue 786 LEU Chi-restraints excluded: chain E residue 926 VAL Chi-restraints excluded: chain E residue 1176 LEU Chi-restraints excluded: chain G residue 333 VAL Chi-restraints excluded: chain G residue 374 THR Chi-restraints excluded: chain G residue 382 LEU Chi-restraints excluded: chain M residue 285 THR Chi-restraints excluded: chain M residue 423 ILE Chi-restraints excluded: chain M residue 581 SER Chi-restraints excluded: chain M residue 786 LEU Chi-restraints excluded: chain M residue 1152 GLU Chi-restraints excluded: chain M residue 1209 THR Chi-restraints excluded: chain O residue 333 VAL Chi-restraints excluded: chain O residue 338 TYR Chi-restraints excluded: chain O residue 374 THR Chi-restraints excluded: chain O residue 382 LEU Chi-restraints excluded: chain I residue 336 ILE Chi-restraints excluded: chain I residue 338 ASP Chi-restraints excluded: chain I residue 358 VAL Chi-restraints excluded: chain I residue 1145 ILE Chi-restraints excluded: chain K residue 374 THR Chi-restraints excluded: chain K residue 382 LEU Chi-restraints excluded: chain B residue 56 VAL Chi-restraints excluded: chain B residue 151 SER Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 155 VAL Chi-restraints excluded: chain B residue 298 PRO Chi-restraints excluded: chain B residue 303 PRO Chi-restraints excluded: chain B residue 341 SER Chi-restraints excluded: chain B residue 348 CYS Chi-restraints excluded: chain B residue 355 ILE Chi-restraints excluded: chain B residue 460 SER Chi-restraints excluded: chain B residue 467 VAL Chi-restraints excluded: chain B residue 471 VAL Chi-restraints excluded: chain B residue 531 GLN Chi-restraints excluded: chain B residue 620 LEU Chi-restraints excluded: chain B residue 724 THR Chi-restraints excluded: chain B residue 750 ARG Chi-restraints excluded: chain B residue 767 GLU Chi-restraints excluded: chain B residue 791 LYS Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain B residue 922 ARG Chi-restraints excluded: chain B residue 1040 SER Chi-restraints excluded: chain B residue 1067 SER Chi-restraints excluded: chain B residue 1090 CYS Chi-restraints excluded: chain B residue 1092 ILE Chi-restraints excluded: chain F residue 196 THR Chi-restraints excluded: chain F residue 220 VAL Chi-restraints excluded: chain F residue 286 GLU Chi-restraints excluded: chain F residue 298 PRO Chi-restraints excluded: chain F residue 303 PRO Chi-restraints excluded: chain F residue 357 LEU Chi-restraints excluded: chain F residue 467 VAL Chi-restraints excluded: chain F residue 620 LEU Chi-restraints excluded: chain F residue 664 VAL Chi-restraints excluded: chain F residue 769 VAL Chi-restraints excluded: chain F residue 791 LYS Chi-restraints excluded: chain F residue 922 ARG Chi-restraints excluded: chain F residue 958 VAL Chi-restraints excluded: chain F residue 1019 GLN Chi-restraints excluded: chain F residue 1040 SER Chi-restraints excluded: chain F residue 1067 SER Chi-restraints excluded: chain J residue 56 VAL Chi-restraints excluded: chain J residue 196 THR Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 286 GLU Chi-restraints excluded: chain J residue 298 PRO Chi-restraints excluded: chain J residue 303 PRO Chi-restraints excluded: chain J residue 341 SER Chi-restraints excluded: chain J residue 348 CYS Chi-restraints excluded: chain J residue 460 SER Chi-restraints excluded: chain J residue 467 VAL Chi-restraints excluded: chain J residue 531 GLN Chi-restraints excluded: chain J residue 620 LEU Chi-restraints excluded: chain J residue 724 THR Chi-restraints excluded: chain J residue 767 GLU Chi-restraints excluded: chain J residue 791 LYS Chi-restraints excluded: chain J residue 922 ARG Chi-restraints excluded: chain J residue 958 VAL Chi-restraints excluded: chain J residue 998 ILE Chi-restraints excluded: chain J residue 1067 SER Chi-restraints excluded: chain J residue 1082 VAL Chi-restraints excluded: chain J residue 1087 ASP Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 286 GLU Chi-restraints excluded: chain N residue 298 PRO Chi-restraints excluded: chain N residue 460 SER Chi-restraints excluded: chain N residue 467 VAL Chi-restraints excluded: chain N residue 531 GLN Chi-restraints excluded: chain N residue 660 ILE Chi-restraints excluded: chain N residue 750 ARG Chi-restraints excluded: chain N residue 767 GLU Chi-restraints excluded: chain N residue 791 LYS Chi-restraints excluded: chain N residue 820 GLU Chi-restraints excluded: chain N residue 922 ARG Chi-restraints excluded: chain N residue 1008 ILE Chi-restraints excluded: chain N residue 1040 SER Chi-restraints excluded: chain N residue 1067 SER Chi-restraints excluded: chain N residue 1092 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 689 optimal weight: 0.6980 chunk 618 optimal weight: 0.5980 chunk 343 optimal weight: 0.9980 chunk 211 optimal weight: 0.9990 chunk 417 optimal weight: 0.6980 chunk 330 optimal weight: 2.9990 chunk 639 optimal weight: 0.2980 chunk 247 optimal weight: 0.9980 chunk 388 optimal weight: 8.9990 chunk 476 optimal weight: 0.5980 chunk 741 optimal weight: 0.7980 overall best weight: 0.5780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 344 ASN A 388 HIS ** A 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 489 ASN A 529 GLN A 536 ASN A 615 HIS C 357 HIS E 47 ASN E 129 GLN E 236 GLN E 243 ASN E 344 ASN E 385 GLN E 386 ASN E 400 HIS E 489 ASN ** E 501 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 800 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 878 GLN ** E1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 357 HIS ** M 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 117 ASN ** M 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 154 HIS M 400 HIS ** M1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 357 HIS I 47 ASN I 64 ASN I 129 GLN ** I 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 166 GLN I 198 ASN ** I 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 323 ASN I 427 ASN I 489 ASN I 579 ASN ** I 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 615 HIS ** I1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 357 HIS ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 171 GLN B 191 GLN B 273 ASN B 433 ASN B 445 GLN B 486 GLN B 507 GLN B 516 GLN B 522 GLN B 589 GLN B 607 GLN B 667 GLN B 710 GLN B 740 GLN ** B 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 840 ASN B 856 HIS B 864 ASN B 901 GLN B 918 GLN B 935 ASN B 989 ASN B1019 GLN B1085 ASN F 191 GLN F 445 GLN ** F 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 516 GLN F 544 ASN F 589 GLN F 607 GLN F 612 HIS F 710 GLN F 740 GLN ** F 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 790 GLN F 809 GLN F 840 ASN ** F 842 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 856 HIS F 901 GLN F 918 GLN F 935 ASN F 947 GLN F 965 GLN F 989 ASN ** F1013 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1019 GLN F1056 ASN F1085 ASN J 141 GLN ** J 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 171 GLN ** J 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 445 GLN J 516 GLN J 544 ASN J 710 GLN J 740 GLN J 809 GLN J 840 ASN J 856 HIS J 909 GLN J 918 GLN J 935 ASN J 947 GLN J1019 GLN J1085 ASN N 171 GLN N 191 GLN ** N 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 229 ASN N 315 GLN N 398 HIS N 445 GLN ** N 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 516 GLN N 607 GLN N 625 ASN N 710 GLN N 740 GLN N 765 HIS N 840 ASN ** N 856 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 918 GLN N 935 ASN ** N1013 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N1085 ASN Total number of N/Q/H flips: 110 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6461 moved from start: 0.2510 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 67284 Z= 0.281 Angle : 0.735 16.156 91140 Z= 0.377 Chirality : 0.046 0.263 10172 Planarity : 0.006 0.130 11688 Dihedral : 7.922 141.835 9256 Min Nonbonded Distance : 2.374 Molprobity Statistics. All-atom Clashscore : 14.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 5.10 % Allowed : 20.92 % Favored : 73.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.70 % Cis-general : 0.00 % Twisted Proline : 0.26 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.16 (0.09), residues: 8108 helix: 0.51 (0.08), residues: 4136 sheet: -1.00 (0.30), residues: 256 loop : -0.65 (0.10), residues: 3716 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP N 924 HIS 0.019 0.001 HIS I 132 PHE 0.036 0.002 PHE I 912 TYR 0.027 0.002 TYR E 828 ARG 0.016 0.001 ARG I 248 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2110 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 369 poor density : 1741 time to evaluate : 5.513 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 29 VAL cc_start: 0.8329 (OUTLIER) cc_final: 0.8020 (t) REVERT: A 64 ASN cc_start: 0.7979 (m110) cc_final: 0.7651 (p0) REVERT: A 67 ARG cc_start: 0.7085 (mtt180) cc_final: 0.6692 (mtt180) REVERT: A 93 ILE cc_start: 0.8508 (OUTLIER) cc_final: 0.8273 (mt) REVERT: A 133 LEU cc_start: 0.8231 (tp) cc_final: 0.7997 (tt) REVERT: A 163 ASN cc_start: 0.7977 (m110) cc_final: 0.7715 (m-40) REVERT: A 286 LYS cc_start: 0.7881 (mttp) cc_final: 0.7494 (mttt) REVERT: A 297 LEU cc_start: 0.8388 (mt) cc_final: 0.8067 (mm) REVERT: A 298 ARG cc_start: 0.7671 (OUTLIER) cc_final: 0.7342 (mpp-170) REVERT: A 374 SER cc_start: 0.8597 (p) cc_final: 0.8377 (t) REVERT: A 413 MET cc_start: 0.8756 (mtm) cc_final: 0.8555 (mtm) REVERT: A 417 PHE cc_start: 0.8249 (m-80) cc_final: 0.7954 (m-80) REVERT: A 477 ARG cc_start: 0.7402 (mtm180) cc_final: 0.6880 (mtp180) REVERT: A 481 HIS cc_start: 0.7961 (m-70) cc_final: 0.7555 (m-70) REVERT: A 491 ARG cc_start: 0.8018 (mmm160) cc_final: 0.7682 (mmm160) REVERT: A 873 TYR cc_start: 0.6494 (t80) cc_final: 0.6061 (t80) REVERT: A 914 GLU cc_start: 0.5566 (OUTLIER) cc_final: 0.5193 (pm20) REVERT: A 947 MET cc_start: 0.6286 (tpp) cc_final: 0.5954 (tpp) REVERT: E 10 ARG cc_start: 0.7548 (mtp-110) cc_final: 0.7111 (mtp-110) REVERT: E 39 GLN cc_start: 0.7970 (OUTLIER) cc_final: 0.7333 (mm110) REVERT: E 67 ARG cc_start: 0.7285 (mtt180) cc_final: 0.6969 (mtt180) REVERT: E 69 GLU cc_start: 0.7469 (tt0) cc_final: 0.7175 (tt0) REVERT: E 85 MET cc_start: 0.8508 (mmm) cc_final: 0.8168 (mmp) REVERT: E 277 GLU cc_start: 0.7688 (mm-30) cc_final: 0.7473 (tp30) REVERT: E 323 ASN cc_start: 0.7359 (m-40) cc_final: 0.7109 (t0) REVERT: E 334 TYR cc_start: 0.8163 (m-80) cc_final: 0.7878 (m-80) REVERT: E 393 VAL cc_start: 0.7360 (m) cc_final: 0.7132 (p) REVERT: E 502 MET cc_start: 0.7914 (mmm) cc_final: 0.7711 (mmm) REVERT: E 518 PHE cc_start: 0.7745 (m-80) cc_final: 0.7399 (m-80) REVERT: E 546 ASP cc_start: 0.7320 (m-30) cc_final: 0.7073 (m-30) REVERT: E 555 ARG cc_start: 0.7870 (OUTLIER) cc_final: 0.7316 (mmt180) REVERT: E 600 GLN cc_start: 0.7272 (OUTLIER) cc_final: 0.6990 (tm-30) REVERT: G 374 THR cc_start: 0.3221 (OUTLIER) cc_final: 0.2831 (t) REVERT: M 70 ASP cc_start: 0.7688 (m-30) cc_final: 0.7410 (m-30) REVERT: M 133 LEU cc_start: 0.7634 (tp) cc_final: 0.7238 (tp) REVERT: M 134 GLN cc_start: 0.7913 (mt0) cc_final: 0.7694 (mt0) REVERT: M 196 GLU cc_start: 0.6201 (tp30) cc_final: 0.5988 (tp30) REVERT: M 324 ILE cc_start: 0.7918 (pt) cc_final: 0.7680 (pp) REVERT: M 325 GLU cc_start: 0.6843 (mp0) cc_final: 0.6623 (mp0) REVERT: M 358 VAL cc_start: 0.5610 (m) cc_final: 0.4430 (t) REVERT: M 417 PHE cc_start: 0.8444 (m-80) cc_final: 0.8123 (m-80) REVERT: M 462 VAL cc_start: 0.7597 (m) cc_final: 0.7395 (m) REVERT: M 481 HIS cc_start: 0.7307 (m-70) cc_final: 0.6960 (m90) REVERT: M 502 MET cc_start: 0.7297 (OUTLIER) cc_final: 0.7052 (mmm) REVERT: M 564 PHE cc_start: 0.7297 (t80) cc_final: 0.7011 (t80) REVERT: M 888 MET cc_start: 0.4846 (OUTLIER) cc_final: 0.4341 (mmt) REVERT: M 915 MET cc_start: 0.4737 (ptp) cc_final: 0.4432 (ptp) REVERT: I 85 MET cc_start: 0.8173 (mmm) cc_final: 0.7849 (mmt) REVERT: I 86 ARG cc_start: 0.7424 (mmm160) cc_final: 0.6620 (tpt-90) REVERT: I 162 VAL cc_start: 0.7673 (t) cc_final: 0.7405 (t) REVERT: I 234 GLU cc_start: 0.7274 (mp0) cc_final: 0.6938 (mp0) REVERT: I 239 GLN cc_start: 0.7446 (tp40) cc_final: 0.6661 (tp-100) REVERT: I 344 ASN cc_start: 0.7674 (OUTLIER) cc_final: 0.7426 (m110) REVERT: I 415 GLU cc_start: 0.7267 (mm-30) cc_final: 0.6999 (mm-30) REVERT: K 382 LEU cc_start: 0.0338 (OUTLIER) cc_final: 0.0109 (mm) REVERT: B 62 LEU cc_start: 0.8561 (tp) cc_final: 0.8312 (tt) REVERT: B 81 LYS cc_start: 0.8089 (ttmt) cc_final: 0.7847 (mtpp) REVERT: B 105 ASP cc_start: 0.7100 (m-30) cc_final: 0.6416 (m-30) REVERT: B 122 MET cc_start: 0.7945 (mmm) cc_final: 0.7148 (mmm) REVERT: B 141 GLN cc_start: 0.7652 (mm-40) cc_final: 0.7371 (mm110) REVERT: B 142 ASP cc_start: 0.7668 (t0) cc_final: 0.7153 (t70) REVERT: B 144 ARG cc_start: 0.7227 (ttm-80) cc_final: 0.7018 (ttm-80) REVERT: B 160 GLU cc_start: 0.7528 (mt-10) cc_final: 0.7212 (mt-10) REVERT: B 165 GLU cc_start: 0.7503 (mp0) cc_final: 0.7057 (mp0) REVERT: B 197 ASP cc_start: 0.7019 (m-30) cc_final: 0.6786 (m-30) REVERT: B 229 ASN cc_start: 0.7914 (m110) cc_final: 0.7693 (m110) REVERT: B 257 ASN cc_start: 0.7968 (p0) cc_final: 0.7579 (p0) REVERT: B 270 ASP cc_start: 0.7177 (m-30) cc_final: 0.6939 (m-30) REVERT: B 307 LEU cc_start: 0.7537 (OUTLIER) cc_final: 0.7179 (mt) REVERT: B 323 LYS cc_start: 0.7868 (mttm) cc_final: 0.7516 (mttm) REVERT: B 334 LEU cc_start: 0.8552 (OUTLIER) cc_final: 0.8243 (mp) REVERT: B 346 ASN cc_start: 0.7482 (m110) cc_final: 0.7277 (m110) REVERT: B 347 ARG cc_start: 0.7600 (mtm180) cc_final: 0.7193 (ttp80) REVERT: B 349 TYR cc_start: 0.6986 (m-10) cc_final: 0.6589 (m-10) REVERT: B 351 LYS cc_start: 0.7947 (mtmt) cc_final: 0.7458 (mtmt) REVERT: B 355 ILE cc_start: 0.8462 (OUTLIER) cc_final: 0.8194 (mm) REVERT: B 357 LEU cc_start: 0.8069 (mt) cc_final: 0.7802 (mp) REVERT: B 379 ARG cc_start: 0.7714 (ttm110) cc_final: 0.7434 (mtm-85) REVERT: B 383 LYS cc_start: 0.7892 (mtmm) cc_final: 0.7682 (mtpp) REVERT: B 388 TYR cc_start: 0.8300 (m-80) cc_final: 0.8026 (m-80) REVERT: B 401 GLU cc_start: 0.7606 (mt-10) cc_final: 0.7345 (mt-10) REVERT: B 419 TYR cc_start: 0.7681 (m-80) cc_final: 0.7397 (m-80) REVERT: B 423 ASN cc_start: 0.7048 (t0) cc_final: 0.6517 (t0) REVERT: B 439 LYS cc_start: 0.7158 (mmpt) cc_final: 0.6506 (mmtm) REVERT: B 460 SER cc_start: 0.8270 (OUTLIER) cc_final: 0.8016 (t) REVERT: B 462 LYS cc_start: 0.8110 (ttpt) cc_final: 0.7790 (ptmm) REVERT: B 463 ASP cc_start: 0.7671 (m-30) cc_final: 0.7369 (m-30) REVERT: B 465 ASP cc_start: 0.7642 (t0) cc_final: 0.7307 (t0) REVERT: B 467 VAL cc_start: 0.7914 (OUTLIER) cc_final: 0.7304 (m) REVERT: B 507 GLN cc_start: 0.7102 (tt0) cc_final: 0.6770 (tt0) REVERT: B 508 VAL cc_start: 0.7408 (t) cc_final: 0.7190 (p) REVERT: B 517 THR cc_start: 0.8213 (p) cc_final: 0.7994 (p) REVERT: B 527 GLN cc_start: 0.7995 (mt0) cc_final: 0.7768 (mt0) REVERT: B 571 LYS cc_start: 0.7814 (mttp) cc_final: 0.7448 (mttp) REVERT: B 586 TYR cc_start: 0.8092 (p90) cc_final: 0.7572 (p90) REVERT: B 589 GLN cc_start: 0.7553 (mp10) cc_final: 0.6633 (mp10) REVERT: B 596 ASP cc_start: 0.7438 (m-30) cc_final: 0.7207 (m-30) REVERT: B 627 ARG cc_start: 0.7455 (ttp80) cc_final: 0.7112 (mtp-110) REVERT: B 635 LEU cc_start: 0.7982 (tp) cc_final: 0.7604 (mm) REVERT: B 642 LYS cc_start: 0.8052 (ttpt) cc_final: 0.7833 (mtpt) REVERT: B 643 LYS cc_start: 0.8045 (OUTLIER) cc_final: 0.7767 (mtpp) REVERT: B 667 GLN cc_start: 0.7276 (OUTLIER) cc_final: 0.7021 (mt0) REVERT: B 715 ASN cc_start: 0.7208 (t0) cc_final: 0.6487 (t0) REVERT: B 718 GLU cc_start: 0.7744 (pt0) cc_final: 0.7092 (pp20) REVERT: B 742 ILE cc_start: 0.8373 (mt) cc_final: 0.8126 (mp) REVERT: B 755 PHE cc_start: 0.7183 (t80) cc_final: 0.6927 (t80) REVERT: B 767 GLU cc_start: 0.7253 (OUTLIER) cc_final: 0.7021 (mm-30) REVERT: B 777 LYS cc_start: 0.8096 (mtmm) cc_final: 0.7816 (mtpp) REVERT: B 780 LEU cc_start: 0.8160 (tp) cc_final: 0.7795 (tt) REVERT: B 789 THR cc_start: 0.8013 (m) cc_final: 0.7529 (p) REVERT: B 791 LYS cc_start: 0.7747 (mmtm) cc_final: 0.7447 (tptt) REVERT: B 792 PHE cc_start: 0.8362 (t80) cc_final: 0.7708 (t80) REVERT: B 793 SER cc_start: 0.8120 (OUTLIER) cc_final: 0.7895 (p) REVERT: B 820 GLU cc_start: 0.7394 (OUTLIER) cc_final: 0.6774 (tp30) REVERT: B 824 ASN cc_start: 0.8049 (m-40) cc_final: 0.7838 (m-40) REVERT: B 832 GLN cc_start: 0.7656 (tt0) cc_final: 0.7257 (tt0) REVERT: B 837 TYR cc_start: 0.7632 (m-80) cc_final: 0.6875 (m-80) REVERT: B 838 LYS cc_start: 0.7804 (mtpt) cc_final: 0.7447 (mtpp) REVERT: B 864 ASN cc_start: 0.7772 (t0) cc_final: 0.7373 (t0) REVERT: B 884 GLU cc_start: 0.7360 (mt-10) cc_final: 0.7098 (mt-10) REVERT: B 885 TYR cc_start: 0.7766 (t80) cc_final: 0.7315 (t80) REVERT: B 913 ASP cc_start: 0.7134 (m-30) cc_final: 0.6849 (m-30) REVERT: B 925 LEU cc_start: 0.7838 (tp) cc_final: 0.7560 (tp) REVERT: B 957 ILE cc_start: 0.7777 (mt) cc_final: 0.7535 (mm) REVERT: B 970 SER cc_start: 0.8176 (m) cc_final: 0.7644 (p) REVERT: B 971 ASP cc_start: 0.7486 (m-30) cc_final: 0.7142 (m-30) REVERT: B 973 THR cc_start: 0.7911 (OUTLIER) cc_final: 0.7512 (p) REVERT: B 974 MET cc_start: 0.7621 (ttm) cc_final: 0.7284 (ttm) REVERT: B 994 GLN cc_start: 0.7759 (pt0) cc_final: 0.7350 (mt0) REVERT: B 1011 GLU cc_start: 0.7403 (tt0) cc_final: 0.7189 (tt0) REVERT: B 1030 GLU cc_start: 0.7293 (tt0) cc_final: 0.7001 (tt0) REVERT: B 1051 MET cc_start: 0.7657 (mtp) cc_final: 0.7224 (mtm) REVERT: F 43 GLU cc_start: 0.7421 (mt-10) cc_final: 0.7130 (mt-10) REVERT: F 81 LYS cc_start: 0.8087 (ttmt) cc_final: 0.7761 (ttpp) REVERT: F 142 ASP cc_start: 0.7134 (t0) cc_final: 0.6693 (t0) REVERT: F 152 VAL cc_start: 0.8270 (t) cc_final: 0.8022 (m) REVERT: F 159 ASP cc_start: 0.7236 (m-30) cc_final: 0.6950 (m-30) REVERT: F 161 LEU cc_start: 0.8139 (tp) cc_final: 0.7882 (tt) REVERT: F 173 ASN cc_start: 0.7446 (p0) cc_final: 0.7209 (p0) REVERT: F 223 ARG cc_start: 0.8270 (mtt90) cc_final: 0.7971 (mtp180) REVERT: F 286 GLU cc_start: 0.7090 (tt0) cc_final: 0.6885 (tp30) REVERT: F 291 ASN cc_start: 0.7987 (m-40) cc_final: 0.7696 (m-40) REVERT: F 305 PHE cc_start: 0.8181 (m-80) cc_final: 0.7859 (m-80) REVERT: F 308 ASP cc_start: 0.7532 (m-30) cc_final: 0.7287 (m-30) REVERT: F 315 GLN cc_start: 0.7470 (tt0) cc_final: 0.7019 (mt0) REVERT: F 327 LYS cc_start: 0.7896 (ttmt) cc_final: 0.7473 (tttm) REVERT: F 343 GLU cc_start: 0.7321 (tt0) cc_final: 0.7069 (tt0) REVERT: F 350 TYR cc_start: 0.7331 (m-10) cc_final: 0.7120 (m-10) REVERT: F 375 ASP cc_start: 0.7389 (t70) cc_final: 0.7009 (t0) REVERT: F 405 VAL cc_start: 0.8127 (t) cc_final: 0.7751 (m) REVERT: F 415 ASP cc_start: 0.7740 (m-30) cc_final: 0.7513 (m-30) REVERT: F 423 ASN cc_start: 0.7433 (t0) cc_final: 0.7012 (t0) REVERT: F 428 LYS cc_start: 0.8208 (tttt) cc_final: 0.7738 (ttpp) REVERT: F 437 ASP cc_start: 0.7164 (m-30) cc_final: 0.6361 (p0) REVERT: F 439 LYS cc_start: 0.7144 (OUTLIER) cc_final: 0.6536 (mmtp) REVERT: F 475 ASP cc_start: 0.7458 (m-30) cc_final: 0.7247 (m-30) REVERT: F 519 THR cc_start: 0.8052 (p) cc_final: 0.7473 (t) REVERT: F 544 ASN cc_start: 0.7722 (t0) cc_final: 0.7464 (t0) REVERT: F 567 ARG cc_start: 0.7927 (OUTLIER) cc_final: 0.7638 (tpp-160) REVERT: F 589 GLN cc_start: 0.7109 (mp10) cc_final: 0.6764 (mt0) REVERT: F 614 ARG cc_start: 0.7705 (mtt180) cc_final: 0.7494 (mtt-85) REVERT: F 622 ARG cc_start: 0.7638 (mtt-85) cc_final: 0.7410 (mtt-85) REVERT: F 631 PHE cc_start: 0.7834 (t80) cc_final: 0.7531 (t80) REVERT: F 642 LYS cc_start: 0.7450 (tttt) cc_final: 0.7171 (ttpp) REVERT: F 643 LYS cc_start: 0.7333 (tttt) cc_final: 0.7112 (tttt) REVERT: F 683 LYS cc_start: 0.7590 (mttt) cc_final: 0.7278 (mttt) REVERT: F 687 GLU cc_start: 0.6790 (tt0) cc_final: 0.6071 (tt0) REVERT: F 730 LYS cc_start: 0.7913 (mttm) cc_final: 0.7671 (mtmt) REVERT: F 742 ILE cc_start: 0.8090 (mt) cc_final: 0.7680 (tt) REVERT: F 767 GLU cc_start: 0.7532 (mm-30) cc_final: 0.7199 (mm-30) REVERT: F 789 THR cc_start: 0.8146 (m) cc_final: 0.7891 (p) REVERT: F 818 GLU cc_start: 0.7033 (mp0) cc_final: 0.6821 (mp0) REVERT: F 835 ILE cc_start: 0.7820 (tt) cc_final: 0.7516 (tt) REVERT: F 846 GLU cc_start: 0.7238 (mm-30) cc_final: 0.6683 (mm-30) REVERT: F 864 ASN cc_start: 0.7811 (m-40) cc_final: 0.7486 (t0) REVERT: F 881 HIS cc_start: 0.7744 (t70) cc_final: 0.7352 (t70) REVERT: F 883 MET cc_start: 0.7697 (mtt) cc_final: 0.7324 (mtm) REVERT: F 898 ASP cc_start: 0.7271 (t0) cc_final: 0.6661 (t0) REVERT: F 929 GLN cc_start: 0.7197 (tt0) cc_final: 0.6643 (tt0) REVERT: F 944 ARG cc_start: 0.7922 (mtp85) cc_final: 0.7633 (mtt-85) REVERT: F 953 PRO cc_start: 0.7876 (Cg_exo) cc_final: 0.7648 (Cg_endo) REVERT: F 965 GLN cc_start: 0.7441 (tt0) cc_final: 0.7181 (tt0) REVERT: F 975 TYR cc_start: 0.7820 (m-80) cc_final: 0.7507 (m-80) REVERT: F 991 ASP cc_start: 0.7155 (m-30) cc_final: 0.6849 (m-30) REVERT: F 992 GLN cc_start: 0.7636 (OUTLIER) cc_final: 0.7220 (mp10) REVERT: F 994 GLN cc_start: 0.7910 (pt0) cc_final: 0.7179 (mt0) REVERT: F 1040 SER cc_start: 0.6425 (p) cc_final: 0.6181 (m) REVERT: F 1079 GLU cc_start: 0.6730 (mt-10) cc_final: 0.6358 (tp30) REVERT: J 65 SER cc_start: 0.8448 (t) cc_final: 0.8006 (p) REVERT: J 73 THR cc_start: 0.8545 (OUTLIER) cc_final: 0.8243 (m) REVERT: J 74 LYS cc_start: 0.7920 (mmtp) cc_final: 0.7614 (mmmt) REVERT: J 88 LEU cc_start: 0.8142 (OUTLIER) cc_final: 0.7922 (mt) REVERT: J 146 THR cc_start: 0.8142 (p) cc_final: 0.7924 (m) REVERT: J 185 MET cc_start: 0.8109 (mtt) cc_final: 0.7885 (mtt) REVERT: J 223 ARG cc_start: 0.7990 (mmt90) cc_final: 0.7510 (mtt180) REVERT: J 286 GLU cc_start: 0.6916 (OUTLIER) cc_final: 0.6650 (tt0) REVERT: J 309 ASP cc_start: 0.6894 (t0) cc_final: 0.6657 (t0) REVERT: J 334 LEU cc_start: 0.8211 (mt) cc_final: 0.7995 (mp) REVERT: J 349 TYR cc_start: 0.7339 (m-10) cc_final: 0.6864 (m-10) REVERT: J 351 LYS cc_start: 0.8081 (mtmt) cc_final: 0.7676 (mtmm) REVERT: J 372 MET cc_start: 0.8132 (mmm) cc_final: 0.7771 (mmt) REVERT: J 379 ARG cc_start: 0.6954 (mtt180) cc_final: 0.6704 (mtt180) REVERT: J 383 LYS cc_start: 0.7853 (mtmm) cc_final: 0.7582 (mtpp) REVERT: J 391 LEU cc_start: 0.8373 (mt) cc_final: 0.8105 (mp) REVERT: J 400 THR cc_start: 0.8234 (OUTLIER) cc_final: 0.8030 (p) REVERT: J 406 VAL cc_start: 0.8060 (t) cc_final: 0.7840 (p) REVERT: J 411 TYR cc_start: 0.7911 (p90) cc_final: 0.7565 (p90) REVERT: J 416 PHE cc_start: 0.8070 (m-80) cc_final: 0.7859 (m-10) REVERT: J 428 LYS cc_start: 0.8083 (tttt) cc_final: 0.7713 (ttmm) REVERT: J 456 ASP cc_start: 0.7145 (m-30) cc_final: 0.6731 (m-30) REVERT: J 462 LYS cc_start: 0.7573 (ttpt) cc_final: 0.7369 (ttpt) REVERT: J 474 LYS cc_start: 0.7648 (ptmm) cc_final: 0.7151 (ptmm) REVERT: J 492 ASP cc_start: 0.7039 (p0) cc_final: 0.6739 (p0) REVERT: J 502 GLU cc_start: 0.7488 (tt0) cc_final: 0.7061 (tt0) REVERT: J 569 LEU cc_start: 0.8614 (mt) cc_final: 0.8401 (mp) REVERT: J 579 ILE cc_start: 0.8461 (mp) cc_final: 0.8258 (pt) REVERT: J 590 ASP cc_start: 0.7162 (t0) cc_final: 0.6728 (t0) REVERT: J 593 LEU cc_start: 0.7744 (OUTLIER) cc_final: 0.7472 (mt) REVERT: J 603 GLN cc_start: 0.7645 (mt0) cc_final: 0.7299 (mt0) REVERT: J 611 MET cc_start: 0.7567 (mmm) cc_final: 0.6744 (mmm) REVERT: J 614 ARG cc_start: 0.7828 (mtt-85) cc_final: 0.7275 (mtt-85) REVERT: J 630 ARG cc_start: 0.7542 (mtt90) cc_final: 0.7321 (mtt-85) REVERT: J 687 GLU cc_start: 0.6365 (OUTLIER) cc_final: 0.6112 (tp30) REVERT: J 740 GLN cc_start: 0.8045 (mt0) cc_final: 0.7486 (mt0) REVERT: J 767 GLU cc_start: 0.7164 (OUTLIER) cc_final: 0.5789 (tm-30) REVERT: J 768 ARG cc_start: 0.7753 (ttm110) cc_final: 0.7422 (ttm110) REVERT: J 771 ARG cc_start: 0.7223 (mtm180) cc_final: 0.5910 (mtm180) REVERT: J 772 ARG cc_start: 0.8001 (tpp80) cc_final: 0.7799 (tpp80) REVERT: J 775 SER cc_start: 0.8094 (OUTLIER) cc_final: 0.7338 (p) REVERT: J 777 LYS cc_start: 0.7862 (mttm) cc_final: 0.7476 (mttm) REVERT: J 789 THR cc_start: 0.8402 (m) cc_final: 0.8074 (p) REVERT: J 815 PHE cc_start: 0.8415 (t80) cc_final: 0.8125 (t80) REVERT: J 830 VAL cc_start: 0.8277 (t) cc_final: 0.7966 (p) REVERT: J 846 GLU cc_start: 0.7197 (mm-30) cc_final: 0.6395 (mm-30) REVERT: J 871 MET cc_start: 0.7975 (mtt) cc_final: 0.7740 (mtp) REVERT: J 884 GLU cc_start: 0.7411 (mt-10) cc_final: 0.7128 (mt-10) REVERT: J 909 GLN cc_start: 0.7152 (tp40) cc_final: 0.6351 (tp40) REVERT: J 913 ASP cc_start: 0.6909 (m-30) cc_final: 0.6288 (m-30) REVERT: J 916 GLN cc_start: 0.8076 (mm110) cc_final: 0.7848 (mm-40) REVERT: J 923 CYS cc_start: 0.6823 (m) cc_final: 0.6581 (m) REVERT: J 925 LEU cc_start: 0.8249 (tp) cc_final: 0.7941 (tt) REVERT: J 929 GLN cc_start: 0.7792 (tp40) cc_final: 0.7304 (tp-100) REVERT: J 958 VAL cc_start: 0.8073 (OUTLIER) cc_final: 0.7758 (p) REVERT: J 970 SER cc_start: 0.8179 (m) cc_final: 0.7896 (m) REVERT: J 972 MET cc_start: 0.8166 (mtt) cc_final: 0.7861 (mtp) REVERT: J 974 MET cc_start: 0.6606 (ttm) cc_final: 0.6042 (ttm) REVERT: J 975 TYR cc_start: 0.7342 (m-80) cc_final: 0.7098 (m-80) REVERT: J 977 MET cc_start: 0.6673 (tpp) cc_final: 0.6295 (tmm) REVERT: J 1001 GLU cc_start: 0.6756 (mt-10) cc_final: 0.6508 (mm-30) REVERT: J 1016 LEU cc_start: 0.7867 (mt) cc_final: 0.7596 (mp) REVERT: J 1021 LYS cc_start: 0.7887 (mttt) cc_final: 0.7587 (mtmm) REVERT: J 1051 MET cc_start: 0.7498 (mtp) cc_final: 0.7068 (ttm) REVERT: J 1052 THR cc_start: 0.7855 (p) cc_final: 0.7572 (t) REVERT: J 1071 LYS cc_start: 0.7592 (mttt) cc_final: 0.7191 (mtpm) REVERT: J 1081 GLU cc_start: 0.7368 (tt0) cc_final: 0.6951 (tm-30) REVERT: J 1082 VAL cc_start: 0.7927 (m) cc_final: 0.6871 (m) REVERT: J 1083 LYS cc_start: 0.7754 (mmtm) cc_final: 0.6604 (mmtm) REVERT: N 74 LYS cc_start: 0.8240 (mmtm) cc_final: 0.8038 (mmtt) REVERT: N 81 LYS cc_start: 0.7861 (ttmt) cc_final: 0.7420 (mtmm) REVERT: N 142 ASP cc_start: 0.7357 (t0) cc_final: 0.6705 (t0) REVERT: N 149 LEU cc_start: 0.8468 (mt) cc_final: 0.8264 (mp) REVERT: N 157 THR cc_start: 0.8003 (p) cc_final: 0.7642 (t) REVERT: N 162 LEU cc_start: 0.8018 (mt) cc_final: 0.7808 (mt) REVERT: N 163 SER cc_start: 0.7500 (p) cc_final: 0.7275 (p) REVERT: N 165 GLU cc_start: 0.7116 (mp0) cc_final: 0.6775 (mp0) REVERT: N 210 GLU cc_start: 0.7444 (mt-10) cc_final: 0.7181 (mt-10) REVERT: N 222 GLU cc_start: 0.7195 (mt-10) cc_final: 0.6910 (mt-10) REVERT: N 293 ASP cc_start: 0.7347 (t0) cc_final: 0.7093 (m-30) REVERT: N 310 GLU cc_start: 0.6891 (mt-10) cc_final: 0.6646 (mp0) REVERT: N 315 GLN cc_start: 0.7909 (tt0) cc_final: 0.7579 (mt0) REVERT: N 318 ASP cc_start: 0.6748 (m-30) cc_final: 0.6446 (m-30) REVERT: N 331 LYS cc_start: 0.8383 (mttt) cc_final: 0.8122 (mtmm) REVERT: N 342 LEU cc_start: 0.8554 (mp) cc_final: 0.8307 (mt) REVERT: N 381 ASN cc_start: 0.7913 (m-40) cc_final: 0.7590 (t0) REVERT: N 389 GLN cc_start: 0.7336 (tp40) cc_final: 0.6884 (tt0) REVERT: N 406 VAL cc_start: 0.8144 (t) cc_final: 0.7910 (p) REVERT: N 423 ASN cc_start: 0.7209 (t0) cc_final: 0.6502 (p0) REVERT: N 428 LYS cc_start: 0.8135 (tttt) cc_final: 0.7724 (ttpp) REVERT: N 457 GLU cc_start: 0.7409 (mt-10) cc_final: 0.7197 (mt-10) REVERT: N 462 LYS cc_start: 0.7910 (ttpt) cc_final: 0.7613 (ttpt) REVERT: N 475 ASP cc_start: 0.7344 (m-30) cc_final: 0.6703 (m-30) REVERT: N 492 ASP cc_start: 0.7067 (p0) cc_final: 0.6808 (p0) REVERT: N 502 GLU cc_start: 0.7228 (tt0) cc_final: 0.6837 (tp30) REVERT: N 532 GLN cc_start: 0.7196 (mt0) cc_final: 0.6959 (pt0) REVERT: N 564 LYS cc_start: 0.8482 (mttm) cc_final: 0.8194 (mttt) REVERT: N 583 SER cc_start: 0.8396 (OUTLIER) cc_final: 0.7959 (p) REVERT: N 603 GLN cc_start: 0.7751 (mt0) cc_final: 0.7542 (mt0) REVERT: N 623 GLU cc_start: 0.7336 (OUTLIER) cc_final: 0.7100 (mt-10) REVERT: N 627 ARG cc_start: 0.7109 (ttp80) cc_final: 0.6886 (ttp80) REVERT: N 631 PHE cc_start: 0.8189 (t80) cc_final: 0.7731 (t80) REVERT: N 635 LEU cc_start: 0.8269 (OUTLIER) cc_final: 0.8010 (mm) REVERT: N 637 MET cc_start: 0.7911 (tmm) cc_final: 0.7628 (tmt) REVERT: N 642 LYS cc_start: 0.7923 (OUTLIER) cc_final: 0.7687 (mtpt) REVERT: N 682 PHE cc_start: 0.8071 (m-80) cc_final: 0.7183 (m-80) REVERT: N 729 GLN cc_start: 0.8496 (tp40) cc_final: 0.8115 (tp40) REVERT: N 732 ASN cc_start: 0.8282 (OUTLIER) cc_final: 0.7610 (m110) REVERT: N 742 ILE cc_start: 0.8675 (mt) cc_final: 0.8410 (mm) REVERT: N 767 GLU cc_start: 0.7230 (OUTLIER) cc_final: 0.6890 (mm-30) REVERT: N 771 ARG cc_start: 0.7743 (mtm180) cc_final: 0.7398 (mtm110) REVERT: N 772 ARG cc_start: 0.7739 (mtp180) cc_final: 0.7441 (mtp85) REVERT: N 789 THR cc_start: 0.7948 (m) cc_final: 0.7588 (p) REVERT: N 791 LYS cc_start: 0.7672 (mmtp) cc_final: 0.7062 (mmtp) REVERT: N 818 GLU cc_start: 0.7095 (mp0) cc_final: 0.6353 (mp0) REVERT: N 820 GLU cc_start: 0.7466 (OUTLIER) cc_final: 0.6505 (mp0) REVERT: N 837 TYR cc_start: 0.7775 (m-80) cc_final: 0.7568 (m-80) REVERT: N 846 GLU cc_start: 0.7029 (mm-30) cc_final: 0.6719 (tp30) REVERT: N 871 MET cc_start: 0.7781 (mtt) cc_final: 0.7524 (mtt) REVERT: N 885 TYR cc_start: 0.7754 (t80) cc_final: 0.7287 (t80) REVERT: N 913 ASP cc_start: 0.7342 (m-30) cc_final: 0.7064 (m-30) REVERT: N 922 ARG cc_start: 0.6871 (ttm110) cc_final: 0.6347 (ttm110) REVERT: N 925 LEU cc_start: 0.7871 (tp) cc_final: 0.7537 (tm) REVERT: N 926 ASN cc_start: 0.7460 (m-40) cc_final: 0.6997 (m-40) REVERT: N 929 GLN cc_start: 0.7908 (tp40) cc_final: 0.7636 (mm-40) REVERT: N 950 GLU cc_start: 0.7355 (OUTLIER) cc_final: 0.7027 (mt-10) REVERT: N 952 THR cc_start: 0.7762 (t) cc_final: 0.7373 (p) REVERT: N 957 ILE cc_start: 0.7981 (mt) cc_final: 0.7757 (tt) REVERT: N 1004 MET cc_start: 0.7803 (tpp) cc_final: 0.7415 (mmp) REVERT: N 1007 SER cc_start: 0.8132 (m) cc_final: 0.7588 (p) REVERT: N 1034 GLU cc_start: 0.6997 (tt0) cc_final: 0.6755 (tt0) REVERT: N 1038 ASP cc_start: 0.7448 (m-30) cc_final: 0.7123 (m-30) REVERT: N 1066 CYS cc_start: 0.7608 (m) cc_final: 0.7381 (t) REVERT: N 1074 MET cc_start: 0.6856 (OUTLIER) cc_final: 0.6485 (ptm) REVERT: N 1083 LYS cc_start: 0.7536 (mmtm) cc_final: 0.7197 (mmtm) outliers start: 369 outliers final: 97 residues processed: 1971 average time/residue: 1.4724 time to fit residues: 3788.5440 Evaluate side-chains 1733 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 141 poor density : 1592 time to evaluate : 5.420 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 93 ILE Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 298 ARG Chi-restraints excluded: chain A residue 423 ILE Chi-restraints excluded: chain A residue 463 GLU Chi-restraints excluded: chain A residue 501 HIS Chi-restraints excluded: chain A residue 516 THR Chi-restraints excluded: chain A residue 547 LEU Chi-restraints excluded: chain A residue 608 LEU Chi-restraints excluded: chain A residue 837 VAL Chi-restraints excluded: chain A residue 914 GLU Chi-restraints excluded: chain A residue 1145 ILE Chi-restraints excluded: chain A residue 1217 HIS Chi-restraints excluded: chain C residue 374 THR Chi-restraints excluded: chain C residue 378 VAL Chi-restraints excluded: chain E residue 39 GLN Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 127 ASP Chi-restraints excluded: chain E residue 327 GLU Chi-restraints excluded: chain E residue 330 LEU Chi-restraints excluded: chain E residue 375 VAL Chi-restraints excluded: chain E residue 438 VAL Chi-restraints excluded: chain E residue 490 ASN Chi-restraints excluded: chain E residue 555 ARG Chi-restraints excluded: chain E residue 600 GLN Chi-restraints excluded: chain E residue 809 LEU Chi-restraints excluded: chain E residue 832 ILE Chi-restraints excluded: chain E residue 871 LEU Chi-restraints excluded: chain E residue 1106 LYS Chi-restraints excluded: chain E residue 1145 ILE Chi-restraints excluded: chain E residue 1176 LEU Chi-restraints excluded: chain G residue 374 THR Chi-restraints excluded: chain M residue 108 THR Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 347 GLN Chi-restraints excluded: chain M residue 380 VAL Chi-restraints excluded: chain M residue 423 ILE Chi-restraints excluded: chain M residue 460 ILE Chi-restraints excluded: chain M residue 502 MET Chi-restraints excluded: chain M residue 567 SER Chi-restraints excluded: chain M residue 568 HIS Chi-restraints excluded: chain M residue 888 MET Chi-restraints excluded: chain M residue 920 ILE Chi-restraints excluded: chain M residue 1200 MET Chi-restraints excluded: chain I residue 320 LEU Chi-restraints excluded: chain I residue 330 LEU Chi-restraints excluded: chain I residue 344 ASN Chi-restraints excluded: chain I residue 440 VAL Chi-restraints excluded: chain I residue 515 LYS Chi-restraints excluded: chain I residue 539 ILE Chi-restraints excluded: chain I residue 1145 ILE Chi-restraints excluded: chain I residue 1200 MET Chi-restraints excluded: chain K residue 374 THR Chi-restraints excluded: chain K residue 382 LEU Chi-restraints excluded: chain B residue 43 GLU Chi-restraints excluded: chain B residue 56 VAL Chi-restraints excluded: chain B residue 88 LEU Chi-restraints excluded: chain B residue 227 TYR Chi-restraints excluded: chain B residue 307 LEU Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 341 SER Chi-restraints excluded: chain B residue 355 ILE Chi-restraints excluded: chain B residue 460 SER Chi-restraints excluded: chain B residue 467 VAL Chi-restraints excluded: chain B residue 643 LYS Chi-restraints excluded: chain B residue 667 GLN Chi-restraints excluded: chain B residue 767 GLU Chi-restraints excluded: chain B residue 782 VAL Chi-restraints excluded: chain B residue 793 SER Chi-restraints excluded: chain B residue 810 VAL Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain B residue 939 THR Chi-restraints excluded: chain B residue 973 THR Chi-restraints excluded: chain B residue 1092 ILE Chi-restraints excluded: chain F residue 58 SER Chi-restraints excluded: chain F residue 88 LEU Chi-restraints excluded: chain F residue 104 ILE Chi-restraints excluded: chain F residue 160 GLU Chi-restraints excluded: chain F residue 196 THR Chi-restraints excluded: chain F residue 227 TYR Chi-restraints excluded: chain F residue 340 THR Chi-restraints excluded: chain F residue 341 SER Chi-restraints excluded: chain F residue 432 SER Chi-restraints excluded: chain F residue 439 LYS Chi-restraints excluded: chain F residue 567 ARG Chi-restraints excluded: chain F residue 569 LEU Chi-restraints excluded: chain F residue 571 LYS Chi-restraints excluded: chain F residue 637 MET Chi-restraints excluded: chain F residue 757 THR Chi-restraints excluded: chain F residue 804 LEU Chi-restraints excluded: chain F residue 939 THR Chi-restraints excluded: chain F residue 992 GLN Chi-restraints excluded: chain F residue 1022 VAL Chi-restraints excluded: chain F residue 1067 SER Chi-restraints excluded: chain J residue 73 THR Chi-restraints excluded: chain J residue 88 LEU Chi-restraints excluded: chain J residue 152 VAL Chi-restraints excluded: chain J residue 196 THR Chi-restraints excluded: chain J residue 227 TYR Chi-restraints excluded: chain J residue 270 ASP Chi-restraints excluded: chain J residue 286 GLU Chi-restraints excluded: chain J residue 400 THR Chi-restraints excluded: chain J residue 460 SER Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain J residue 593 LEU Chi-restraints excluded: chain J residue 687 GLU Chi-restraints excluded: chain J residue 767 GLU Chi-restraints excluded: chain J residue 775 SER Chi-restraints excluded: chain J residue 933 SER Chi-restraints excluded: chain J residue 958 VAL Chi-restraints excluded: chain J residue 961 LYS Chi-restraints excluded: chain J residue 1067 SER Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain N residue 225 SER Chi-restraints excluded: chain N residue 227 TYR Chi-restraints excluded: chain N residue 234 LEU Chi-restraints excluded: chain N residue 340 THR Chi-restraints excluded: chain N residue 432 SER Chi-restraints excluded: chain N residue 460 SER Chi-restraints excluded: chain N residue 583 SER Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 623 GLU Chi-restraints excluded: chain N residue 635 LEU Chi-restraints excluded: chain N residue 636 ASP Chi-restraints excluded: chain N residue 642 LYS Chi-restraints excluded: chain N residue 649 VAL Chi-restraints excluded: chain N residue 660 ILE Chi-restraints excluded: chain N residue 664 VAL Chi-restraints excluded: chain N residue 732 ASN Chi-restraints excluded: chain N residue 767 GLU Chi-restraints excluded: chain N residue 782 VAL Chi-restraints excluded: chain N residue 820 GLU Chi-restraints excluded: chain N residue 822 ILE Chi-restraints excluded: chain N residue 866 GLU Chi-restraints excluded: chain N residue 897 LEU Chi-restraints excluded: chain N residue 950 GLU Chi-restraints excluded: chain N residue 1013 ASN Chi-restraints excluded: chain N residue 1022 VAL Chi-restraints excluded: chain N residue 1074 MET Chi-restraints excluded: chain N residue 1092 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 411 optimal weight: 1.9990 chunk 229 optimal weight: 0.0570 chunk 616 optimal weight: 0.0970 chunk 504 optimal weight: 0.9990 chunk 204 optimal weight: 0.5980 chunk 742 optimal weight: 1.9990 chunk 801 optimal weight: 0.6980 chunk 661 optimal weight: 0.9980 chunk 736 optimal weight: 0.7980 chunk 253 optimal weight: 0.9980 chunk 595 optimal weight: 1.9990 overall best weight: 0.4496 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 106 GLN A 243 ASN A 344 ASN A 388 HIS ** A 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 579 ASN A 948 ASN A 956 ASN E 288 GLN E 364 ASN E 489 ASN ** E 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 536 ASN ** E 800 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 933 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 47 ASN ** M 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 166 GLN ** M 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 386 ASN ** M 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 933 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 64 ASN ** I 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 191 ASN I 236 GLN I 536 ASN I 615 HIS ** I 933 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 51 HIS ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 433 ASN B 486 GLN B 491 ASN B 607 GLN B 612 HIS ** B 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 817 HIS B 888 GLN B 947 GLN B 965 GLN ** F 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 171 GLN F 486 GLN ** F 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 612 HIS ** F 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 833 ASN F 840 ASN ** F 842 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F1013 ASN F1019 GLN J 156 HIS J 191 GLN J 253 ASN J 433 ASN ** J 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 491 ASN J 544 ASN J 947 GLN J 965 GLN N 228 ASN ** N 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 544 ASN ** N 732 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 817 HIS ** N 856 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 947 GLN N 962 HIS N 965 GLN Total number of N/Q/H flips: 50 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6474 moved from start: 0.3215 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.084 67284 Z= 0.226 Angle : 0.642 13.746 91140 Z= 0.327 Chirality : 0.043 0.294 10172 Planarity : 0.005 0.095 11688 Dihedral : 6.986 139.166 9095 Min Nonbonded Distance : 2.514 Molprobity Statistics. All-atom Clashscore : 12.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.95 % Favored : 97.05 % Rotamer: Outliers : 4.30 % Allowed : 22.94 % Favored : 72.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.70 % Cis-general : 0.00 % Twisted Proline : 0.26 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.09 (0.09), residues: 8108 helix: 0.71 (0.08), residues: 4188 sheet: -0.93 (0.31), residues: 248 loop : -0.54 (0.10), residues: 3672 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP F 924 HIS 0.016 0.001 HIS I 113 PHE 0.032 0.002 PHE M 530 TYR 0.024 0.002 TYR A 828 ARG 0.009 0.001 ARG A 248 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1997 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 311 poor density : 1686 time to evaluate : 5.511 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 10 ARG cc_start: 0.7492 (mtp-110) cc_final: 0.7286 (mtp-110) REVERT: A 64 ASN cc_start: 0.7964 (m110) cc_final: 0.7627 (p0) REVERT: A 67 ARG cc_start: 0.7098 (mtt180) cc_final: 0.6775 (mtt180) REVERT: A 76 GLU cc_start: 0.7527 (OUTLIER) cc_final: 0.7247 (mt-10) REVERT: A 93 ILE cc_start: 0.8478 (OUTLIER) cc_final: 0.8270 (mt) REVERT: A 286 LYS cc_start: 0.7920 (mttp) cc_final: 0.7694 (mttt) REVERT: A 302 LYS cc_start: 0.7995 (OUTLIER) cc_final: 0.7676 (mptp) REVERT: A 347 GLN cc_start: 0.7049 (pp30) cc_final: 0.6703 (tm-30) REVERT: A 413 MET cc_start: 0.8742 (mtm) cc_final: 0.8522 (mtm) REVERT: A 477 ARG cc_start: 0.7367 (mtm180) cc_final: 0.6914 (mtm110) REVERT: A 481 HIS cc_start: 0.7951 (m-70) cc_final: 0.7550 (m-70) REVERT: A 491 ARG cc_start: 0.8033 (mmm160) cc_final: 0.7657 (mmm160) REVERT: A 514 ARG cc_start: 0.7969 (mmm-85) cc_final: 0.7694 (mtt90) REVERT: A 905 MET cc_start: 0.6755 (mmm) cc_final: 0.6547 (tpp) REVERT: A 914 GLU cc_start: 0.5539 (OUTLIER) cc_final: 0.5240 (pm20) REVERT: E 10 ARG cc_start: 0.7546 (mtp-110) cc_final: 0.7102 (mtp-110) REVERT: E 189 LYS cc_start: 0.7849 (OUTLIER) cc_final: 0.7582 (ptpt) REVERT: E 233 ASP cc_start: 0.7617 (m-30) cc_final: 0.7298 (m-30) REVERT: E 259 LEU cc_start: 0.8366 (mt) cc_final: 0.8153 (mm) REVERT: E 323 ASN cc_start: 0.7232 (OUTLIER) cc_final: 0.6799 (m110) REVERT: E 502 MET cc_start: 0.7923 (mmm) cc_final: 0.7651 (mmm) REVERT: E 518 PHE cc_start: 0.7806 (m-80) cc_final: 0.7278 (m-80) REVERT: E 546 ASP cc_start: 0.7450 (m-30) cc_final: 0.7196 (m-30) REVERT: E 600 GLN cc_start: 0.7358 (OUTLIER) cc_final: 0.7100 (tm-30) REVERT: G 374 THR cc_start: 0.2873 (OUTLIER) cc_final: 0.2478 (t) REVERT: M 70 ASP cc_start: 0.7740 (m-30) cc_final: 0.7473 (m-30) REVERT: M 133 LEU cc_start: 0.7586 (tp) cc_final: 0.7184 (tp) REVERT: M 250 SER cc_start: 0.7964 (OUTLIER) cc_final: 0.7240 (t) REVERT: M 325 GLU cc_start: 0.6829 (mp0) cc_final: 0.6536 (mp0) REVERT: M 358 VAL cc_start: 0.5256 (m) cc_final: 0.4075 (t) REVERT: M 477 ARG cc_start: 0.6738 (OUTLIER) cc_final: 0.5948 (ptm-80) REVERT: M 481 HIS cc_start: 0.7395 (m-70) cc_final: 0.6873 (m90) REVERT: M 502 MET cc_start: 0.7373 (mtp) cc_final: 0.6950 (mmm) REVERT: M 512 ASP cc_start: 0.7133 (t0) cc_final: 0.6839 (t0) REVERT: M 564 PHE cc_start: 0.7359 (t80) cc_final: 0.7116 (t80) REVERT: M 603 LYS cc_start: 0.7957 (mtmm) cc_final: 0.7747 (mppt) REVERT: M 888 MET cc_start: 0.4878 (tpp) cc_final: 0.4636 (tpt) REVERT: M 915 MET cc_start: 0.4560 (ptp) cc_final: 0.4326 (ptp) REVERT: M 1175 MET cc_start: -0.2609 (ttm) cc_final: -0.2918 (ttm) REVERT: M 1200 MET cc_start: 0.5295 (OUTLIER) cc_final: 0.5087 (mmm) REVERT: I 39 GLN cc_start: 0.7844 (mp10) cc_final: 0.7516 (mp10) REVERT: I 85 MET cc_start: 0.8219 (mmm) cc_final: 0.7894 (mmt) REVERT: I 86 ARG cc_start: 0.7429 (mmm160) cc_final: 0.6825 (mtp180) REVERT: I 113 HIS cc_start: 0.7817 (m90) cc_final: 0.7297 (m90) REVERT: I 127 ASP cc_start: 0.7023 (m-30) cc_final: 0.6365 (m-30) REVERT: I 162 VAL cc_start: 0.7682 (t) cc_final: 0.7451 (t) REVERT: I 234 GLU cc_start: 0.7285 (mp0) cc_final: 0.6900 (mp0) REVERT: I 239 GLN cc_start: 0.7357 (tp40) cc_final: 0.6880 (tp-100) REVERT: I 313 TYR cc_start: 0.6618 (m-10) cc_final: 0.6377 (m-10) REVERT: I 318 LEU cc_start: 0.7743 (mm) cc_final: 0.7490 (mp) REVERT: I 415 GLU cc_start: 0.7270 (mm-30) cc_final: 0.6955 (mm-30) REVERT: I 463 GLU cc_start: 0.6322 (OUTLIER) cc_final: 0.6044 (mt-10) REVERT: I 603 LYS cc_start: 0.8055 (mtpp) cc_final: 0.7786 (mtpp) REVERT: I 812 GLU cc_start: -0.1875 (OUTLIER) cc_final: -0.2209 (pp20) REVERT: B 47 ASP cc_start: 0.7329 (m-30) cc_final: 0.6993 (m-30) REVERT: B 54 ARG cc_start: 0.7453 (OUTLIER) cc_final: 0.7067 (mtp85) REVERT: B 62 LEU cc_start: 0.8542 (tp) cc_final: 0.8272 (tt) REVERT: B 105 ASP cc_start: 0.7138 (OUTLIER) cc_final: 0.6426 (m-30) REVERT: B 122 MET cc_start: 0.7938 (mmm) cc_final: 0.6991 (mmm) REVERT: B 141 GLN cc_start: 0.7616 (mm-40) cc_final: 0.7356 (mm110) REVERT: B 142 ASP cc_start: 0.7688 (t0) cc_final: 0.6997 (t0) REVERT: B 160 GLU cc_start: 0.7534 (mt-10) cc_final: 0.7249 (mt-10) REVERT: B 165 GLU cc_start: 0.7537 (mp0) cc_final: 0.7131 (mp0) REVERT: B 172 ILE cc_start: 0.8064 (OUTLIER) cc_final: 0.7849 (pp) REVERT: B 197 ASP cc_start: 0.7111 (m-30) cc_final: 0.6837 (m-30) REVERT: B 222 GLU cc_start: 0.7725 (mt-10) cc_final: 0.7378 (mt-10) REVERT: B 323 LYS cc_start: 0.7906 (mttm) cc_final: 0.7595 (mttm) REVERT: B 351 LYS cc_start: 0.7943 (mtmt) cc_final: 0.7591 (mtmt) REVERT: B 355 ILE cc_start: 0.8443 (OUTLIER) cc_final: 0.8202 (mm) REVERT: B 357 LEU cc_start: 0.8039 (mt) cc_final: 0.7772 (mp) REVERT: B 379 ARG cc_start: 0.7657 (ttm110) cc_final: 0.7381 (mtt-85) REVERT: B 383 LYS cc_start: 0.7835 (mtmm) cc_final: 0.7613 (mtpp) REVERT: B 388 TYR cc_start: 0.8357 (m-80) cc_final: 0.8074 (m-80) REVERT: B 401 GLU cc_start: 0.7625 (mt-10) cc_final: 0.7406 (mt-10) REVERT: B 418 GLU cc_start: 0.6918 (pm20) cc_final: 0.6634 (pm20) REVERT: B 419 TYR cc_start: 0.7668 (m-80) cc_final: 0.7425 (m-80) REVERT: B 439 LYS cc_start: 0.7254 (mmpt) cc_final: 0.6590 (mmtm) REVERT: B 460 SER cc_start: 0.8187 (OUTLIER) cc_final: 0.7970 (t) REVERT: B 462 LYS cc_start: 0.8145 (ttpt) cc_final: 0.7847 (ttpt) REVERT: B 463 ASP cc_start: 0.7652 (m-30) cc_final: 0.7387 (m-30) REVERT: B 465 ASP cc_start: 0.7658 (t0) cc_final: 0.7361 (t0) REVERT: B 473 LEU cc_start: 0.7742 (tp) cc_final: 0.7542 (tp) REVERT: B 507 GLN cc_start: 0.7035 (tt0) cc_final: 0.6727 (tt0) REVERT: B 513 TYR cc_start: 0.8210 (m-80) cc_final: 0.7864 (m-80) REVERT: B 527 GLN cc_start: 0.7941 (mt0) cc_final: 0.7711 (mt0) REVERT: B 571 LYS cc_start: 0.7775 (mttp) cc_final: 0.7416 (mttp) REVERT: B 596 ASP cc_start: 0.7398 (m-30) cc_final: 0.7175 (m-30) REVERT: B 635 LEU cc_start: 0.8020 (tp) cc_final: 0.7781 (mt) REVERT: B 642 LYS cc_start: 0.8008 (ttpt) cc_final: 0.7786 (mtpt) REVERT: B 643 LYS cc_start: 0.8044 (OUTLIER) cc_final: 0.7636 (ttmm) REVERT: B 667 GLN cc_start: 0.7102 (OUTLIER) cc_final: 0.6729 (mp10) REVERT: B 669 ASP cc_start: 0.7145 (t0) cc_final: 0.6613 (t0) REVERT: B 715 ASN cc_start: 0.7270 (t0) cc_final: 0.6442 (t0) REVERT: B 718 GLU cc_start: 0.7733 (pt0) cc_final: 0.7120 (pp20) REVERT: B 742 ILE cc_start: 0.8357 (mt) cc_final: 0.8144 (mp) REVERT: B 755 PHE cc_start: 0.7300 (t80) cc_final: 0.7005 (t80) REVERT: B 777 LYS cc_start: 0.8168 (mtmm) cc_final: 0.7822 (mtpp) REVERT: B 780 LEU cc_start: 0.8002 (tp) cc_final: 0.7715 (tt) REVERT: B 788 PHE cc_start: 0.7998 (m-10) cc_final: 0.7452 (m-80) REVERT: B 789 THR cc_start: 0.8150 (m) cc_final: 0.7729 (p) REVERT: B 792 PHE cc_start: 0.8257 (t80) cc_final: 0.7661 (t80) REVERT: B 820 GLU cc_start: 0.7422 (OUTLIER) cc_final: 0.7129 (tp30) REVERT: B 824 ASN cc_start: 0.8050 (m-40) cc_final: 0.7828 (m-40) REVERT: B 832 GLN cc_start: 0.7639 (tt0) cc_final: 0.7227 (tt0) REVERT: B 837 TYR cc_start: 0.7923 (m-80) cc_final: 0.7022 (m-80) REVERT: B 838 LYS cc_start: 0.7816 (mtpt) cc_final: 0.7574 (mtpp) REVERT: B 864 ASN cc_start: 0.7833 (t0) cc_final: 0.7384 (t0) REVERT: B 884 GLU cc_start: 0.7357 (mt-10) cc_final: 0.7057 (mt-10) REVERT: B 885 TYR cc_start: 0.7600 (t80) cc_final: 0.7344 (t80) REVERT: B 913 ASP cc_start: 0.7150 (m-30) cc_final: 0.6812 (m-30) REVERT: B 915 LEU cc_start: 0.7705 (OUTLIER) cc_final: 0.7503 (mt) REVERT: B 923 CYS cc_start: 0.6839 (m) cc_final: 0.6543 (p) REVERT: B 966 GLN cc_start: 0.7808 (mm-40) cc_final: 0.7108 (mm-40) REVERT: B 970 SER cc_start: 0.8117 (m) cc_final: 0.7577 (m) REVERT: B 971 ASP cc_start: 0.7463 (m-30) cc_final: 0.7084 (m-30) REVERT: B 973 THR cc_start: 0.7813 (OUTLIER) cc_final: 0.7448 (p) REVERT: B 1030 GLU cc_start: 0.7203 (tt0) cc_final: 0.6942 (tt0) REVERT: B 1051 MET cc_start: 0.7594 (mtp) cc_final: 0.7237 (mtm) REVERT: F 81 LYS cc_start: 0.8100 (ttmt) cc_final: 0.7794 (ttpp) REVERT: F 142 ASP cc_start: 0.7084 (t0) cc_final: 0.6700 (t0) REVERT: F 152 VAL cc_start: 0.8305 (t) cc_final: 0.7905 (m) REVERT: F 159 ASP cc_start: 0.7327 (m-30) cc_final: 0.7120 (m-30) REVERT: F 161 LEU cc_start: 0.8066 (tp) cc_final: 0.7801 (tt) REVERT: F 173 ASN cc_start: 0.7428 (p0) cc_final: 0.7221 (p0) REVERT: F 282 LEU cc_start: 0.7717 (tp) cc_final: 0.7418 (tt) REVERT: F 285 ARG cc_start: 0.7297 (mtm-85) cc_final: 0.7045 (mtm-85) REVERT: F 286 GLU cc_start: 0.7187 (tm-30) cc_final: 0.6861 (tp30) REVERT: F 327 LYS cc_start: 0.7913 (ttmt) cc_final: 0.7495 (tttm) REVERT: F 343 GLU cc_start: 0.7387 (tt0) cc_final: 0.7166 (tt0) REVERT: F 350 TYR cc_start: 0.7286 (m-10) cc_final: 0.6928 (m-10) REVERT: F 362 GLU cc_start: 0.7551 (mp0) cc_final: 0.7292 (mp0) REVERT: F 375 ASP cc_start: 0.7382 (t70) cc_final: 0.7081 (t0) REVERT: F 423 ASN cc_start: 0.7636 (t0) cc_final: 0.7124 (t0) REVERT: F 428 LYS cc_start: 0.8207 (tttt) cc_final: 0.7736 (ttpp) REVERT: F 433 ASN cc_start: 0.7153 (OUTLIER) cc_final: 0.6749 (p0) REVERT: F 439 LYS cc_start: 0.7207 (OUTLIER) cc_final: 0.6705 (mmtp) REVERT: F 468 GLN cc_start: 0.7844 (OUTLIER) cc_final: 0.7462 (mt0) REVERT: F 544 ASN cc_start: 0.7727 (t0) cc_final: 0.7421 (t0) REVERT: F 567 ARG cc_start: 0.7989 (OUTLIER) cc_final: 0.7744 (tpp-160) REVERT: F 589 GLN cc_start: 0.7067 (mp10) cc_final: 0.6729 (mt0) REVERT: F 631 PHE cc_start: 0.7900 (t80) cc_final: 0.7586 (t80) REVERT: F 642 LYS cc_start: 0.7473 (tttt) cc_final: 0.7164 (ttpp) REVERT: F 687 GLU cc_start: 0.6794 (tt0) cc_final: 0.6392 (tt0) REVERT: F 715 ASN cc_start: 0.6069 (t0) cc_final: 0.4484 (t0) REVERT: F 742 ILE cc_start: 0.8014 (mt) cc_final: 0.7687 (tt) REVERT: F 767 GLU cc_start: 0.7520 (mm-30) cc_final: 0.7125 (mm-30) REVERT: F 789 THR cc_start: 0.8170 (m) cc_final: 0.7918 (p) REVERT: F 790 GLN cc_start: 0.7954 (OUTLIER) cc_final: 0.7477 (mt0) REVERT: F 835 ILE cc_start: 0.7845 (tt) cc_final: 0.7561 (tt) REVERT: F 846 GLU cc_start: 0.7180 (mm-30) cc_final: 0.6655 (mm-30) REVERT: F 864 ASN cc_start: 0.7926 (m-40) cc_final: 0.7668 (t0) REVERT: F 881 HIS cc_start: 0.7760 (t70) cc_final: 0.7369 (t70) REVERT: F 883 MET cc_start: 0.7683 (mtt) cc_final: 0.7272 (mtm) REVERT: F 885 TYR cc_start: 0.7687 (t80) cc_final: 0.7025 (t80) REVERT: F 898 ASP cc_start: 0.7324 (t0) cc_final: 0.6726 (t0) REVERT: F 900 TYR cc_start: 0.7992 (m-80) cc_final: 0.7419 (m-80) REVERT: F 929 GLN cc_start: 0.7140 (tt0) cc_final: 0.6595 (tt0) REVERT: F 944 ARG cc_start: 0.7843 (mtp85) cc_final: 0.7470 (mtt-85) REVERT: F 953 PRO cc_start: 0.7698 (Cg_exo) cc_final: 0.7356 (Cg_endo) REVERT: F 965 GLN cc_start: 0.7330 (tt0) cc_final: 0.7082 (tt0) REVERT: F 975 TYR cc_start: 0.7684 (m-80) cc_final: 0.7252 (m-80) REVERT: F 991 ASP cc_start: 0.7141 (m-30) cc_final: 0.6864 (m-30) REVERT: F 992 GLN cc_start: 0.7580 (OUTLIER) cc_final: 0.7153 (mp10) REVERT: F 994 GLN cc_start: 0.7926 (pt0) cc_final: 0.7243 (mt0) REVERT: F 1011 GLU cc_start: 0.7133 (tt0) cc_final: 0.6814 (tt0) REVERT: F 1040 SER cc_start: 0.6819 (p) cc_final: 0.6572 (m) REVERT: F 1063 ARG cc_start: 0.7122 (mmm-85) cc_final: 0.6822 (mmm-85) REVERT: J 65 SER cc_start: 0.8400 (t) cc_final: 0.8018 (p) REVERT: J 73 THR cc_start: 0.8494 (t) cc_final: 0.8224 (m) REVERT: J 74 LYS cc_start: 0.8045 (mmtp) cc_final: 0.7769 (mmmt) REVERT: J 134 ASP cc_start: 0.7471 (t0) cc_final: 0.7179 (t0) REVERT: J 143 PRO cc_start: 0.7907 (Cg_endo) cc_final: 0.7587 (Cg_exo) REVERT: J 223 ARG cc_start: 0.7999 (mmt90) cc_final: 0.7505 (mtt-85) REVERT: J 229 ASN cc_start: 0.7904 (m110) cc_final: 0.7645 (m110) REVERT: J 241 LEU cc_start: 0.8315 (mt) cc_final: 0.8036 (mm) REVERT: J 309 ASP cc_start: 0.7024 (t0) cc_final: 0.6779 (t0) REVERT: J 331 LYS cc_start: 0.8510 (mtpt) cc_final: 0.8046 (mtpm) REVERT: J 332 ARG cc_start: 0.8063 (OUTLIER) cc_final: 0.7490 (mtp180) REVERT: J 339 ARG cc_start: 0.7546 (mmt-90) cc_final: 0.7187 (mmm-85) REVERT: J 344 ASP cc_start: 0.7320 (t70) cc_final: 0.6780 (t0) REVERT: J 349 TYR cc_start: 0.7318 (m-10) cc_final: 0.6992 (m-10) REVERT: J 351 LYS cc_start: 0.8187 (mtmt) cc_final: 0.7743 (mtmm) REVERT: J 372 MET cc_start: 0.8129 (mmm) cc_final: 0.7888 (mmp) REVERT: J 383 LYS cc_start: 0.7828 (mtmm) cc_final: 0.7614 (mtpp) REVERT: J 391 LEU cc_start: 0.8361 (mt) cc_final: 0.8086 (mp) REVERT: J 406 VAL cc_start: 0.8028 (t) cc_final: 0.7815 (p) REVERT: J 411 TYR cc_start: 0.7877 (p90) cc_final: 0.7576 (p90) REVERT: J 418 GLU cc_start: 0.6448 (mp0) cc_final: 0.6165 (mp0) REVERT: J 428 LYS cc_start: 0.8033 (tttt) cc_final: 0.7693 (ttmm) REVERT: J 456 ASP cc_start: 0.7113 (m-30) cc_final: 0.6815 (m-30) REVERT: J 462 LYS cc_start: 0.7618 (ttpt) cc_final: 0.7411 (ttpt) REVERT: J 474 LYS cc_start: 0.7570 (ptmm) cc_final: 0.7084 (ptmm) REVERT: J 490 GLU cc_start: 0.6958 (mm-30) cc_final: 0.6733 (mm-30) REVERT: J 491 ASN cc_start: 0.7800 (OUTLIER) cc_final: 0.7382 (t160) REVERT: J 492 ASP cc_start: 0.7203 (p0) cc_final: 0.6858 (p0) REVERT: J 502 GLU cc_start: 0.7487 (tt0) cc_final: 0.7069 (tt0) REVERT: J 555 ARG cc_start: 0.7500 (mtp180) cc_final: 0.7210 (mtp180) REVERT: J 582 LEU cc_start: 0.8544 (mp) cc_final: 0.8185 (mm) REVERT: J 586 TYR cc_start: 0.8289 (p90) cc_final: 0.7971 (p90) REVERT: J 589 GLN cc_start: 0.7250 (mm-40) cc_final: 0.6995 (mt0) REVERT: J 590 ASP cc_start: 0.7028 (t0) cc_final: 0.6817 (t0) REVERT: J 603 GLN cc_start: 0.7665 (mt0) cc_final: 0.7318 (mt0) REVERT: J 614 ARG cc_start: 0.7707 (mtt-85) cc_final: 0.7442 (mtt-85) REVERT: J 642 LYS cc_start: 0.7597 (ttpp) cc_final: 0.7336 (ttpp) REVERT: J 740 GLN cc_start: 0.8015 (mt0) cc_final: 0.7551 (mt0) REVERT: J 743 LEU cc_start: 0.8537 (mt) cc_final: 0.8312 (mt) REVERT: J 750 ARG cc_start: 0.7765 (mtp-110) cc_final: 0.7539 (mtp-110) REVERT: J 751 GLU cc_start: 0.7081 (mm-30) cc_final: 0.6629 (tm-30) REVERT: J 767 GLU cc_start: 0.7188 (mm-30) cc_final: 0.6784 (mm-30) REVERT: J 768 ARG cc_start: 0.7809 (ttm110) cc_final: 0.7514 (ttm110) REVERT: J 772 ARG cc_start: 0.8096 (tpp80) cc_final: 0.7681 (mtm-85) REVERT: J 775 SER cc_start: 0.8141 (OUTLIER) cc_final: 0.7621 (p) REVERT: J 777 LYS cc_start: 0.7852 (mttm) cc_final: 0.7637 (mttm) REVERT: J 789 THR cc_start: 0.8373 (m) cc_final: 0.8125 (p) REVERT: J 830 VAL cc_start: 0.8268 (t) cc_final: 0.7943 (p) REVERT: J 836 TYR cc_start: 0.7977 (m-80) cc_final: 0.7772 (m-80) REVERT: J 838 LYS cc_start: 0.8015 (OUTLIER) cc_final: 0.7774 (mtmm) REVERT: J 846 GLU cc_start: 0.7204 (mm-30) cc_final: 0.6353 (mm-30) REVERT: J 852 GLU cc_start: 0.7735 (tt0) cc_final: 0.7298 (mt-10) REVERT: J 913 ASP cc_start: 0.7005 (m-30) cc_final: 0.6651 (m-30) REVERT: J 916 GLN cc_start: 0.8135 (mm110) cc_final: 0.7896 (mm-40) REVERT: J 922 ARG cc_start: 0.7391 (mtp85) cc_final: 0.7185 (mtp-110) REVERT: J 930 ILE cc_start: 0.8096 (mt) cc_final: 0.7887 (mm) REVERT: J 958 VAL cc_start: 0.8089 (OUTLIER) cc_final: 0.7758 (p) REVERT: J 970 SER cc_start: 0.8202 (m) cc_final: 0.7954 (m) REVERT: J 974 MET cc_start: 0.6680 (ttm) cc_final: 0.6255 (ttm) REVERT: J 1012 ARG cc_start: 0.7182 (OUTLIER) cc_final: 0.6760 (mtt-85) REVERT: J 1017 GLU cc_start: 0.7038 (OUTLIER) cc_final: 0.6629 (tm-30) REVERT: J 1021 LYS cc_start: 0.7844 (mttt) cc_final: 0.7556 (mtmm) REVERT: J 1051 MET cc_start: 0.7342 (mtp) cc_final: 0.6901 (ttm) REVERT: J 1071 LYS cc_start: 0.7746 (mttt) cc_final: 0.7321 (mtpm) REVERT: J 1081 GLU cc_start: 0.7266 (tt0) cc_final: 0.6901 (tm-30) REVERT: J 1082 VAL cc_start: 0.7869 (m) cc_final: 0.6928 (m) REVERT: J 1083 LYS cc_start: 0.7805 (mmtm) cc_final: 0.6559 (mmtm) REVERT: N 81 LYS cc_start: 0.7897 (ttmt) cc_final: 0.7388 (mtmm) REVERT: N 104 ILE cc_start: 0.8149 (mt) cc_final: 0.7767 (tt) REVERT: N 105 ASP cc_start: 0.7166 (m-30) cc_final: 0.6628 (m-30) REVERT: N 107 ASP cc_start: 0.7300 (p0) cc_final: 0.6922 (p0) REVERT: N 140 LYS cc_start: 0.7786 (OUTLIER) cc_final: 0.7488 (ttpt) REVERT: N 142 ASP cc_start: 0.7341 (t0) cc_final: 0.6836 (t0) REVERT: N 149 LEU cc_start: 0.8343 (mt) cc_final: 0.8132 (mp) REVERT: N 162 LEU cc_start: 0.8057 (mt) cc_final: 0.7857 (mt) REVERT: N 165 GLU cc_start: 0.7201 (mp0) cc_final: 0.6948 (mp0) REVERT: N 222 GLU cc_start: 0.7113 (mt-10) cc_final: 0.6767 (mt-10) REVERT: N 268 ASP cc_start: 0.7259 (m-30) cc_final: 0.7057 (t0) REVERT: N 293 ASP cc_start: 0.7438 (t0) cc_final: 0.7193 (m-30) REVERT: N 310 GLU cc_start: 0.6989 (mt-10) cc_final: 0.6487 (mt-10) REVERT: N 315 GLN cc_start: 0.7850 (tt0) cc_final: 0.7513 (mt0) REVERT: N 318 ASP cc_start: 0.6885 (m-30) cc_final: 0.6533 (m-30) REVERT: N 331 LYS cc_start: 0.8394 (mttt) cc_final: 0.8109 (mttp) REVERT: N 342 LEU cc_start: 0.8528 (mp) cc_final: 0.8286 (mt) REVERT: N 381 ASN cc_start: 0.7912 (m-40) cc_final: 0.7664 (m-40) REVERT: N 389 GLN cc_start: 0.7262 (tp40) cc_final: 0.7015 (tt0) REVERT: N 406 VAL cc_start: 0.8180 (t) cc_final: 0.7937 (p) REVERT: N 423 ASN cc_start: 0.7174 (t0) cc_final: 0.6287 (p0) REVERT: N 427 GLN cc_start: 0.8133 (mm-40) cc_final: 0.7769 (mm-40) REVERT: N 428 LYS cc_start: 0.8089 (tttt) cc_final: 0.7690 (ttpp) REVERT: N 457 GLU cc_start: 0.7386 (mt-10) cc_final: 0.7182 (mt-10) REVERT: N 462 LYS cc_start: 0.7916 (ttpt) cc_final: 0.7586 (ttpt) REVERT: N 473 LEU cc_start: 0.7332 (tp) cc_final: 0.6851 (tp) REVERT: N 475 ASP cc_start: 0.7212 (m-30) cc_final: 0.6644 (m-30) REVERT: N 492 ASP cc_start: 0.7030 (p0) cc_final: 0.6821 (p0) REVERT: N 509 PHE cc_start: 0.7615 (t80) cc_final: 0.6828 (t80) REVERT: N 513 TYR cc_start: 0.7566 (m-80) cc_final: 0.6306 (m-80) REVERT: N 532 GLN cc_start: 0.7249 (mt0) cc_final: 0.7014 (pt0) REVERT: N 544 ASN cc_start: 0.7684 (OUTLIER) cc_final: 0.7455 (t0) REVERT: N 564 LYS cc_start: 0.8289 (mttm) cc_final: 0.8087 (mttt) REVERT: N 583 SER cc_start: 0.8412 (OUTLIER) cc_final: 0.7964 (p) REVERT: N 591 VAL cc_start: 0.8053 (OUTLIER) cc_final: 0.7768 (t) REVERT: N 603 GLN cc_start: 0.7823 (mt0) cc_final: 0.7502 (mt0) REVERT: N 623 GLU cc_start: 0.7288 (OUTLIER) cc_final: 0.7033 (mt-10) REVERT: N 631 PHE cc_start: 0.8092 (t80) cc_final: 0.7788 (t80) REVERT: N 637 MET cc_start: 0.7917 (tmm) cc_final: 0.7671 (tmt) REVERT: N 642 LYS cc_start: 0.8021 (OUTLIER) cc_final: 0.7784 (mtpt) REVERT: N 643 LYS cc_start: 0.7601 (tttt) cc_final: 0.7364 (tttt) REVERT: N 682 PHE cc_start: 0.8110 (m-80) cc_final: 0.7094 (m-80) REVERT: N 729 GLN cc_start: 0.8488 (tp40) cc_final: 0.8052 (tp40) REVERT: N 740 GLN cc_start: 0.7929 (mt0) cc_final: 0.7109 (mm110) REVERT: N 742 ILE cc_start: 0.8549 (mt) cc_final: 0.8248 (mm) REVERT: N 757 THR cc_start: 0.8686 (t) cc_final: 0.8371 (p) REVERT: N 758 LYS cc_start: 0.8097 (mmtm) cc_final: 0.7758 (mmtm) REVERT: N 772 ARG cc_start: 0.7750 (mtp180) cc_final: 0.7387 (mtp85) REVERT: N 789 THR cc_start: 0.7918 (m) cc_final: 0.7514 (p) REVERT: N 791 LYS cc_start: 0.7841 (mmtp) cc_final: 0.7309 (mmtp) REVERT: N 818 GLU cc_start: 0.7186 (mp0) cc_final: 0.6490 (mp0) REVERT: N 820 GLU cc_start: 0.7349 (OUTLIER) cc_final: 0.6514 (mp0) REVERT: N 837 TYR cc_start: 0.7806 (m-80) cc_final: 0.7532 (m-80) REVERT: N 846 GLU cc_start: 0.7010 (mm-30) cc_final: 0.6737 (mm-30) REVERT: N 873 LYS cc_start: 0.7542 (mtmt) cc_final: 0.7305 (mtpp) REVERT: N 885 TYR cc_start: 0.7726 (t80) cc_final: 0.7185 (t80) REVERT: N 888 GLN cc_start: 0.7323 (OUTLIER) cc_final: 0.7059 (mt0) REVERT: N 901 GLN cc_start: 0.7548 (mt0) cc_final: 0.7323 (mt0) REVERT: N 913 ASP cc_start: 0.7351 (m-30) cc_final: 0.7016 (m-30) REVERT: N 922 ARG cc_start: 0.6811 (ttm110) cc_final: 0.6373 (ttm110) REVERT: N 925 LEU cc_start: 0.7864 (tp) cc_final: 0.7493 (tm) REVERT: N 929 GLN cc_start: 0.8018 (tp40) cc_final: 0.7797 (mm-40) REVERT: N 935 ASN cc_start: 0.8124 (m110) cc_final: 0.7816 (m-40) REVERT: N 952 THR cc_start: 0.7699 (t) cc_final: 0.7394 (p) REVERT: N 981 LEU cc_start: 0.7964 (mt) cc_final: 0.7690 (mm) REVERT: N 1004 MET cc_start: 0.7954 (tpp) cc_final: 0.7492 (mmm) REVERT: N 1007 SER cc_start: 0.8165 (m) cc_final: 0.7809 (p) REVERT: N 1022 VAL cc_start: 0.8056 (OUTLIER) cc_final: 0.7817 (p) REVERT: N 1034 GLU cc_start: 0.7065 (tt0) cc_final: 0.6827 (tt0) REVERT: N 1038 ASP cc_start: 0.7279 (m-30) cc_final: 0.6968 (m-30) REVERT: N 1074 MET cc_start: 0.6817 (OUTLIER) cc_final: 0.6357 (ptm) REVERT: N 1081 GLU cc_start: 0.6831 (tt0) cc_final: 0.6497 (tm-30) REVERT: N 1083 LYS cc_start: 0.7551 (mmtm) cc_final: 0.6413 (mmtm) outliers start: 311 outliers final: 111 residues processed: 1854 average time/residue: 1.5007 time to fit residues: 3643.3506 Evaluate side-chains 1755 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 1598 time to evaluate : 5.511 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 GLU Chi-restraints excluded: chain A residue 93 ILE Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 302 LYS Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 423 ILE Chi-restraints excluded: chain A residue 501 HIS Chi-restraints excluded: chain A residue 516 THR Chi-restraints excluded: chain A residue 567 SER Chi-restraints excluded: chain A residue 604 LEU Chi-restraints excluded: chain A residue 805 THR Chi-restraints excluded: chain A residue 837 VAL Chi-restraints excluded: chain A residue 914 GLU Chi-restraints excluded: chain A residue 1067 VAL Chi-restraints excluded: chain A residue 1217 HIS Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 374 THR Chi-restraints excluded: chain C residue 378 VAL Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 189 LYS Chi-restraints excluded: chain E residue 276 VAL Chi-restraints excluded: chain E residue 323 ASN Chi-restraints excluded: chain E residue 330 LEU Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 375 VAL Chi-restraints excluded: chain E residue 378 ASP Chi-restraints excluded: chain E residue 380 VAL Chi-restraints excluded: chain E residue 438 VAL Chi-restraints excluded: chain E residue 490 ASN Chi-restraints excluded: chain E residue 600 GLN Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 785 MET Chi-restraints excluded: chain E residue 832 ILE Chi-restraints excluded: chain E residue 852 LYS Chi-restraints excluded: chain E residue 871 LEU Chi-restraints excluded: chain E residue 1106 LYS Chi-restraints excluded: chain E residue 1136 MET Chi-restraints excluded: chain E residue 1145 ILE Chi-restraints excluded: chain E residue 1176 LEU Chi-restraints excluded: chain G residue 374 THR Chi-restraints excluded: chain M residue 108 THR Chi-restraints excluded: chain M residue 250 SER Chi-restraints excluded: chain M residue 375 VAL Chi-restraints excluded: chain M residue 380 VAL Chi-restraints excluded: chain M residue 423 ILE Chi-restraints excluded: chain M residue 477 ARG Chi-restraints excluded: chain M residue 493 LYS Chi-restraints excluded: chain M residue 567 SER Chi-restraints excluded: chain M residue 568 HIS Chi-restraints excluded: chain M residue 1200 MET Chi-restraints excluded: chain I residue 440 VAL Chi-restraints excluded: chain I residue 445 LEU Chi-restraints excluded: chain I residue 463 GLU Chi-restraints excluded: chain I residue 539 ILE Chi-restraints excluded: chain I residue 551 CYS Chi-restraints excluded: chain I residue 562 ILE Chi-restraints excluded: chain I residue 812 GLU Chi-restraints excluded: chain I residue 1078 VAL Chi-restraints excluded: chain I residue 1136 MET Chi-restraints excluded: chain I residue 1145 ILE Chi-restraints excluded: chain I residue 1200 MET Chi-restraints excluded: chain K residue 374 THR Chi-restraints excluded: chain B residue 43 GLU Chi-restraints excluded: chain B residue 54 ARG Chi-restraints excluded: chain B residue 88 LEU Chi-restraints excluded: chain B residue 105 ASP Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain B residue 227 TYR Chi-restraints excluded: chain B residue 307 LEU Chi-restraints excluded: chain B residue 355 ILE Chi-restraints excluded: chain B residue 460 SER Chi-restraints excluded: chain B residue 581 ASP Chi-restraints excluded: chain B residue 630 ARG Chi-restraints excluded: chain B residue 643 LYS Chi-restraints excluded: chain B residue 667 GLN Chi-restraints excluded: chain B residue 782 VAL Chi-restraints excluded: chain B residue 810 VAL Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain B residue 867 LEU Chi-restraints excluded: chain B residue 880 ILE Chi-restraints excluded: chain B residue 899 LEU Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 939 THR Chi-restraints excluded: chain B residue 973 THR Chi-restraints excluded: chain B residue 1092 ILE Chi-restraints excluded: chain F residue 88 LEU Chi-restraints excluded: chain F residue 104 ILE Chi-restraints excluded: chain F residue 105 ASP Chi-restraints excluded: chain F residue 227 TYR Chi-restraints excluded: chain F residue 269 LEU Chi-restraints excluded: chain F residue 297 LEU Chi-restraints excluded: chain F residue 340 THR Chi-restraints excluded: chain F residue 341 SER Chi-restraints excluded: chain F residue 433 ASN Chi-restraints excluded: chain F residue 437 ASP Chi-restraints excluded: chain F residue 439 LYS Chi-restraints excluded: chain F residue 468 GLN Chi-restraints excluded: chain F residue 493 LEU Chi-restraints excluded: chain F residue 567 ARG Chi-restraints excluded: chain F residue 624 ASP Chi-restraints excluded: chain F residue 637 MET Chi-restraints excluded: chain F residue 757 THR Chi-restraints excluded: chain F residue 769 VAL Chi-restraints excluded: chain F residue 782 VAL Chi-restraints excluded: chain F residue 790 GLN Chi-restraints excluded: chain F residue 939 THR Chi-restraints excluded: chain F residue 992 GLN Chi-restraints excluded: chain F residue 1008 ILE Chi-restraints excluded: chain F residue 1022 VAL Chi-restraints excluded: chain F residue 1041 ARG Chi-restraints excluded: chain F residue 1067 SER Chi-restraints excluded: chain J residue 152 VAL Chi-restraints excluded: chain J residue 196 THR Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 225 SER Chi-restraints excluded: chain J residue 227 TYR Chi-restraints excluded: chain J residue 270 ASP Chi-restraints excluded: chain J residue 310 GLU Chi-restraints excluded: chain J residue 332 ARG Chi-restraints excluded: chain J residue 460 SER Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain J residue 491 ASN Chi-restraints excluded: chain J residue 761 THR Chi-restraints excluded: chain J residue 775 SER Chi-restraints excluded: chain J residue 782 VAL Chi-restraints excluded: chain J residue 838 LYS Chi-restraints excluded: chain J residue 845 ARG Chi-restraints excluded: chain J residue 956 ILE Chi-restraints excluded: chain J residue 958 VAL Chi-restraints excluded: chain J residue 994 GLN Chi-restraints excluded: chain J residue 1012 ARG Chi-restraints excluded: chain J residue 1017 GLU Chi-restraints excluded: chain J residue 1067 SER Chi-restraints excluded: chain J residue 1091 LEU Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain N residue 140 LYS Chi-restraints excluded: chain N residue 225 SER Chi-restraints excluded: chain N residue 460 SER Chi-restraints excluded: chain N residue 523 VAL Chi-restraints excluded: chain N residue 544 ASN Chi-restraints excluded: chain N residue 583 SER Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 623 GLU Chi-restraints excluded: chain N residue 636 ASP Chi-restraints excluded: chain N residue 642 LYS Chi-restraints excluded: chain N residue 649 VAL Chi-restraints excluded: chain N residue 660 ILE Chi-restraints excluded: chain N residue 782 VAL Chi-restraints excluded: chain N residue 820 GLU Chi-restraints excluded: chain N residue 888 GLN Chi-restraints excluded: chain N residue 897 LEU Chi-restraints excluded: chain N residue 977 MET Chi-restraints excluded: chain N residue 989 ASN Chi-restraints excluded: chain N residue 1022 VAL Chi-restraints excluded: chain N residue 1074 MET Chi-restraints excluded: chain N residue 1092 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 733 optimal weight: 0.5980 chunk 558 optimal weight: 0.0670 chunk 385 optimal weight: 8.9990 chunk 82 optimal weight: 4.9990 chunk 354 optimal weight: 0.9980 chunk 498 optimal weight: 0.5980 chunk 745 optimal weight: 0.6980 chunk 788 optimal weight: 0.2980 chunk 389 optimal weight: 40.0000 chunk 706 optimal weight: 0.7980 chunk 212 optimal weight: 1.9990 overall best weight: 0.4518 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 117 ASN A 243 ASN A 388 HIS ** A 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 489 ASN A 536 ASN A 615 HIS ** A 933 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 20 GLN ** E 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 288 GLN E 489 ASN ** E 501 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 933 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 243 ASN M 590 GLN ** M 933 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M1080 GLN I 64 ASN ** I 501 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 615 HIS ** I 933 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1073 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 486 GLN B 612 HIS B 817 HIS B 863 ASN B 888 GLN ** F 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 273 ASN F 422 ASN F 486 GLN ** F 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 612 HIS F 667 GLN ** F 715 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 840 ASN ** F 842 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F1019 GLN F1075 ASN ** J 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 433 ASN J 486 GLN J 507 GLN J 522 GLN J 544 ASN ** J 824 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 926 ASN J 929 GLN J 947 GLN N 229 ASN ** N 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 732 ASN ** N 856 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 947 GLN N 966 GLN ** N1013 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6483 moved from start: 0.3588 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.081 67284 Z= 0.227 Angle : 0.615 13.480 91140 Z= 0.312 Chirality : 0.043 0.261 10172 Planarity : 0.005 0.143 11688 Dihedral : 6.579 136.302 9075 Min Nonbonded Distance : 2.477 Molprobity Statistics. All-atom Clashscore : 12.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.90 % Favored : 97.10 % Rotamer: Outliers : 4.81 % Allowed : 23.67 % Favored : 71.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.70 % Cis-general : 0.00 % Twisted Proline : 0.26 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.19 (0.09), residues: 8108 helix: 0.79 (0.08), residues: 4220 sheet: -0.95 (0.31), residues: 248 loop : -0.49 (0.10), residues: 3640 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP N 924 HIS 0.017 0.001 HIS B 51 PHE 0.028 0.002 PHE J 803 TYR 0.026 0.001 TYR I 301 ARG 0.014 0.001 ARG A 827 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2003 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 348 poor density : 1655 time to evaluate : 5.503 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 10 ARG cc_start: 0.7505 (mtp-110) cc_final: 0.7280 (mtp-110) REVERT: A 39 GLN cc_start: 0.7995 (OUTLIER) cc_final: 0.7521 (mp10) REVERT: A 67 ARG cc_start: 0.7116 (mtt180) cc_final: 0.6765 (mtt180) REVERT: A 92 MET cc_start: 0.8424 (mtt) cc_final: 0.8010 (mtt) REVERT: A 282 GLU cc_start: 0.7561 (mm-30) cc_final: 0.6977 (mm-30) REVERT: A 286 LYS cc_start: 0.7956 (mttp) cc_final: 0.7624 (mttt) REVERT: A 352 LYS cc_start: 0.7620 (tppp) cc_final: 0.7359 (tppp) REVERT: A 355 LEU cc_start: 0.6612 (OUTLIER) cc_final: 0.6402 (pp) REVERT: A 477 ARG cc_start: 0.7385 (mtm180) cc_final: 0.6847 (mtm180) REVERT: A 481 HIS cc_start: 0.7912 (m-70) cc_final: 0.7559 (m-70) REVERT: A 491 ARG cc_start: 0.8019 (mmm160) cc_final: 0.7446 (tpt170) REVERT: A 514 ARG cc_start: 0.7971 (mmm-85) cc_final: 0.7745 (mtt90) REVERT: A 905 MET cc_start: 0.6751 (mmm) cc_final: 0.6401 (tpp) REVERT: A 912 PHE cc_start: 0.8107 (m-80) cc_final: 0.7754 (m-80) REVERT: A 914 GLU cc_start: 0.5594 (OUTLIER) cc_final: 0.5221 (pm20) REVERT: A 933 HIS cc_start: 0.5423 (OUTLIER) cc_final: 0.5019 (p90) REVERT: E 10 ARG cc_start: 0.7562 (mtp-110) cc_final: 0.7125 (mtp-110) REVERT: E 93 ILE cc_start: 0.8721 (OUTLIER) cc_final: 0.8473 (OUTLIER) REVERT: E 189 LYS cc_start: 0.7965 (OUTLIER) cc_final: 0.7699 (ptpt) REVERT: E 233 ASP cc_start: 0.7660 (m-30) cc_final: 0.7385 (m-30) REVERT: E 259 LEU cc_start: 0.8420 (mt) cc_final: 0.8208 (mm) REVERT: E 277 GLU cc_start: 0.7663 (tp30) cc_final: 0.7348 (tp30) REVERT: E 322 GLU cc_start: 0.7266 (tm-30) cc_final: 0.6699 (tm-30) REVERT: E 323 ASN cc_start: 0.7370 (OUTLIER) cc_final: 0.7016 (m-40) REVERT: E 502 MET cc_start: 0.7930 (mmm) cc_final: 0.7715 (mmm) REVERT: E 518 PHE cc_start: 0.7873 (m-80) cc_final: 0.7486 (m-80) REVERT: E 546 ASP cc_start: 0.7391 (m-30) cc_final: 0.7099 (m-30) REVERT: E 1100 MET cc_start: 0.0340 (ttm) cc_final: 0.0089 (ttm) REVERT: E 1187 LEU cc_start: 0.6662 (OUTLIER) cc_final: 0.6428 (mp) REVERT: G 374 THR cc_start: 0.2639 (OUTLIER) cc_final: 0.2215 (t) REVERT: M 70 ASP cc_start: 0.7732 (m-30) cc_final: 0.7455 (m-30) REVERT: M 85 MET cc_start: 0.8344 (mmm) cc_final: 0.7034 (mmm) REVERT: M 133 LEU cc_start: 0.7640 (tp) cc_final: 0.7233 (tp) REVERT: M 250 SER cc_start: 0.7753 (OUTLIER) cc_final: 0.7371 (t) REVERT: M 254 GLU cc_start: 0.8184 (tp30) cc_final: 0.7867 (tp30) REVERT: M 282 GLU cc_start: 0.6760 (mm-30) cc_final: 0.6516 (mm-30) REVERT: M 358 VAL cc_start: 0.5322 (m) cc_final: 0.4264 (t) REVERT: M 481 HIS cc_start: 0.7448 (m-70) cc_final: 0.6916 (m90) REVERT: M 512 ASP cc_start: 0.7093 (t0) cc_final: 0.6843 (t0) REVERT: M 888 MET cc_start: 0.4833 (OUTLIER) cc_final: 0.4572 (tpt) REVERT: M 915 MET cc_start: 0.4328 (ptp) cc_final: 0.4012 (ptp) REVERT: M 1200 MET cc_start: 0.5313 (OUTLIER) cc_final: 0.5065 (mmm) REVERT: I 57 LEU cc_start: 0.8589 (OUTLIER) cc_final: 0.8337 (tp) REVERT: I 85 MET cc_start: 0.8237 (mmm) cc_final: 0.7981 (mmt) REVERT: I 86 ARG cc_start: 0.7564 (mmm160) cc_final: 0.6953 (mtp180) REVERT: I 113 HIS cc_start: 0.7821 (m90) cc_final: 0.7305 (m90) REVERT: I 127 ASP cc_start: 0.7095 (m-30) cc_final: 0.6414 (m-30) REVERT: I 162 VAL cc_start: 0.7687 (t) cc_final: 0.7466 (t) REVERT: I 234 GLU cc_start: 0.7373 (mp0) cc_final: 0.6963 (mp0) REVERT: I 239 GLN cc_start: 0.7490 (tp40) cc_final: 0.7039 (tp-100) REVERT: I 318 LEU cc_start: 0.7842 (mm) cc_final: 0.7634 (mp) REVERT: I 378 ASP cc_start: 0.6742 (p0) cc_final: 0.6242 (p0) REVERT: I 379 ARG cc_start: 0.6554 (mmm-85) cc_final: 0.6242 (mmm-85) REVERT: I 603 LYS cc_start: 0.8084 (OUTLIER) cc_final: 0.7718 (mtpp) REVERT: I 812 GLU cc_start: -0.1873 (OUTLIER) cc_final: -0.2765 (pp20) REVERT: B 47 ASP cc_start: 0.7270 (m-30) cc_final: 0.6928 (m-30) REVERT: B 54 ARG cc_start: 0.7436 (OUTLIER) cc_final: 0.7069 (mtp85) REVERT: B 62 LEU cc_start: 0.8524 (tp) cc_final: 0.8293 (tt) REVERT: B 81 LYS cc_start: 0.8237 (mtpt) cc_final: 0.7879 (mtpp) REVERT: B 83 LYS cc_start: 0.8217 (mtmm) cc_final: 0.7857 (mtmt) REVERT: B 122 MET cc_start: 0.7888 (mmm) cc_final: 0.6886 (mmm) REVERT: B 140 LYS cc_start: 0.7983 (OUTLIER) cc_final: 0.7775 (mtpp) REVERT: B 141 GLN cc_start: 0.7603 (mm-40) cc_final: 0.7402 (mm110) REVERT: B 142 ASP cc_start: 0.7646 (t0) cc_final: 0.7067 (t0) REVERT: B 144 ARG cc_start: 0.7075 (ttm-80) cc_final: 0.6826 (ttm-80) REVERT: B 160 GLU cc_start: 0.7527 (mt-10) cc_final: 0.7195 (mt-10) REVERT: B 165 GLU cc_start: 0.7516 (mp0) cc_final: 0.7094 (mp0) REVERT: B 197 ASP cc_start: 0.7126 (m-30) cc_final: 0.6861 (m-30) REVERT: B 222 GLU cc_start: 0.7759 (mt-10) cc_final: 0.7184 (mt-10) REVERT: B 323 LYS cc_start: 0.7899 (mttm) cc_final: 0.7577 (mttm) REVERT: B 331 LYS cc_start: 0.8229 (mttp) cc_final: 0.7774 (mtpm) REVERT: B 349 TYR cc_start: 0.7055 (m-10) cc_final: 0.6623 (m-10) REVERT: B 351 LYS cc_start: 0.8025 (mtmt) cc_final: 0.7616 (mtmt) REVERT: B 355 ILE cc_start: 0.8437 (OUTLIER) cc_final: 0.8182 (mm) REVERT: B 357 LEU cc_start: 0.8050 (mt) cc_final: 0.7783 (mp) REVERT: B 362 GLU cc_start: 0.7245 (mt-10) cc_final: 0.6877 (mp0) REVERT: B 379 ARG cc_start: 0.7664 (ttm110) cc_final: 0.7403 (mtt-85) REVERT: B 383 LYS cc_start: 0.7862 (mtmm) cc_final: 0.7646 (mtpp) REVERT: B 401 GLU cc_start: 0.7579 (mt-10) cc_final: 0.7367 (mt-10) REVERT: B 419 TYR cc_start: 0.7639 (m-80) cc_final: 0.7289 (m-80) REVERT: B 428 LYS cc_start: 0.8119 (tttt) cc_final: 0.7557 (ttmm) REVERT: B 439 LYS cc_start: 0.7267 (mmpt) cc_final: 0.6594 (mmtm) REVERT: B 462 LYS cc_start: 0.8147 (ttpt) cc_final: 0.7814 (ptmm) REVERT: B 463 ASP cc_start: 0.7687 (m-30) cc_final: 0.7427 (m-30) REVERT: B 465 ASP cc_start: 0.7598 (t0) cc_final: 0.7393 (t0) REVERT: B 473 LEU cc_start: 0.7721 (tp) cc_final: 0.7504 (tp) REVERT: B 507 GLN cc_start: 0.7139 (tt0) cc_final: 0.6922 (tt0) REVERT: B 527 GLN cc_start: 0.7918 (mt0) cc_final: 0.7701 (mt0) REVERT: B 571 LYS cc_start: 0.7729 (mttp) cc_final: 0.7368 (mttp) REVERT: B 596 ASP cc_start: 0.7406 (m-30) cc_final: 0.7204 (m-30) REVERT: B 627 ARG cc_start: 0.7465 (ttp80) cc_final: 0.7158 (mtp-110) REVERT: B 630 ARG cc_start: 0.8171 (OUTLIER) cc_final: 0.7965 (mtt180) REVERT: B 635 LEU cc_start: 0.7957 (tp) cc_final: 0.7595 (mm) REVERT: B 642 LYS cc_start: 0.7982 (ttpt) cc_final: 0.7782 (mtpt) REVERT: B 643 LYS cc_start: 0.8026 (OUTLIER) cc_final: 0.7618 (ttmm) REVERT: B 669 ASP cc_start: 0.7079 (t0) cc_final: 0.6539 (t0) REVERT: B 715 ASN cc_start: 0.7327 (t0) cc_final: 0.6487 (t0) REVERT: B 718 GLU cc_start: 0.7768 (pt0) cc_final: 0.7166 (pp20) REVERT: B 742 ILE cc_start: 0.8412 (mt) cc_final: 0.8176 (mp) REVERT: B 777 LYS cc_start: 0.8164 (mtmm) cc_final: 0.7896 (mtpp) REVERT: B 780 LEU cc_start: 0.7988 (tp) cc_final: 0.7743 (tt) REVERT: B 788 PHE cc_start: 0.7990 (m-10) cc_final: 0.7405 (m-80) REVERT: B 789 THR cc_start: 0.8246 (m) cc_final: 0.7825 (p) REVERT: B 792 PHE cc_start: 0.8226 (t80) cc_final: 0.7940 (t80) REVERT: B 820 GLU cc_start: 0.7414 (OUTLIER) cc_final: 0.7181 (tp30) REVERT: B 824 ASN cc_start: 0.8061 (m-40) cc_final: 0.7839 (m-40) REVERT: B 837 TYR cc_start: 0.7987 (m-80) cc_final: 0.7082 (m-80) REVERT: B 852 GLU cc_start: 0.7799 (tt0) cc_final: 0.7403 (mt-10) REVERT: B 864 ASN cc_start: 0.7799 (t0) cc_final: 0.7354 (t0) REVERT: B 885 TYR cc_start: 0.7608 (t80) cc_final: 0.7372 (t80) REVERT: B 913 ASP cc_start: 0.7135 (m-30) cc_final: 0.6779 (m-30) REVERT: B 915 LEU cc_start: 0.7668 (OUTLIER) cc_final: 0.7430 (mt) REVERT: B 923 CYS cc_start: 0.6647 (m) cc_final: 0.6417 (p) REVERT: B 970 SER cc_start: 0.8122 (m) cc_final: 0.7695 (m) REVERT: B 971 ASP cc_start: 0.7419 (m-30) cc_final: 0.7008 (m-30) REVERT: B 973 THR cc_start: 0.7770 (OUTLIER) cc_final: 0.7414 (p) REVERT: B 995 TYR cc_start: 0.8282 (t80) cc_final: 0.7970 (t80) REVERT: B 1029 LYS cc_start: 0.7672 (tttt) cc_final: 0.7447 (tttt) REVERT: B 1030 GLU cc_start: 0.7224 (tt0) cc_final: 0.6943 (tt0) REVERT: B 1051 MET cc_start: 0.7539 (mtp) cc_final: 0.7217 (mtm) REVERT: F 81 LYS cc_start: 0.8136 (ttmt) cc_final: 0.7759 (ttpp) REVERT: F 130 MET cc_start: 0.8433 (mtm) cc_final: 0.8224 (mtm) REVERT: F 142 ASP cc_start: 0.7084 (t0) cc_final: 0.6732 (t0) REVERT: F 152 VAL cc_start: 0.8340 (t) cc_final: 0.7970 (m) REVERT: F 161 LEU cc_start: 0.8024 (tp) cc_final: 0.7710 (tt) REVERT: F 166 GLU cc_start: 0.7468 (mt-10) cc_final: 0.7185 (mt-10) REVERT: F 282 LEU cc_start: 0.7702 (tp) cc_final: 0.7416 (tt) REVERT: F 286 GLU cc_start: 0.7200 (tm-30) cc_final: 0.6858 (tp30) REVERT: F 327 LYS cc_start: 0.7937 (ttmt) cc_final: 0.7476 (tttm) REVERT: F 338 TYR cc_start: 0.7529 (t80) cc_final: 0.7271 (t80) REVERT: F 350 TYR cc_start: 0.7308 (m-10) cc_final: 0.6972 (m-10) REVERT: F 362 GLU cc_start: 0.7583 (mp0) cc_final: 0.7337 (mp0) REVERT: F 375 ASP cc_start: 0.7348 (t70) cc_final: 0.7024 (t0) REVERT: F 400 THR cc_start: 0.8340 (m) cc_final: 0.8137 (p) REVERT: F 411 TYR cc_start: 0.8294 (p90) cc_final: 0.7948 (p90) REVERT: F 423 ASN cc_start: 0.7675 (t0) cc_final: 0.7065 (t0) REVERT: F 428 LYS cc_start: 0.8227 (tttt) cc_final: 0.7749 (ttpp) REVERT: F 433 ASN cc_start: 0.7242 (OUTLIER) cc_final: 0.6737 (p0) REVERT: F 440 LEU cc_start: 0.8210 (OUTLIER) cc_final: 0.7980 (mp) REVERT: F 544 ASN cc_start: 0.7706 (t0) cc_final: 0.7436 (t0) REVERT: F 567 ARG cc_start: 0.8003 (OUTLIER) cc_final: 0.7720 (tpp-160) REVERT: F 574 VAL cc_start: 0.8287 (m) cc_final: 0.8041 (m) REVERT: F 589 GLN cc_start: 0.7108 (mp10) cc_final: 0.6719 (mt0) REVERT: F 631 PHE cc_start: 0.7868 (t80) cc_final: 0.7629 (t80) REVERT: F 642 LYS cc_start: 0.7479 (tttt) cc_final: 0.7158 (ttpp) REVERT: F 684 SER cc_start: 0.8451 (p) cc_final: 0.8013 (m) REVERT: F 742 ILE cc_start: 0.8019 (mt) cc_final: 0.7743 (tt) REVERT: F 788 PHE cc_start: 0.7951 (m-80) cc_final: 0.7416 (m-80) REVERT: F 790 GLN cc_start: 0.7931 (OUTLIER) cc_final: 0.7399 (mm-40) REVERT: F 835 ILE cc_start: 0.7923 (tt) cc_final: 0.7521 (tt) REVERT: F 846 GLU cc_start: 0.7192 (mm-30) cc_final: 0.6608 (mm-30) REVERT: F 864 ASN cc_start: 0.7869 (m-40) cc_final: 0.7576 (t0) REVERT: F 866 GLU cc_start: 0.7080 (pm20) cc_final: 0.5931 (pm20) REVERT: F 881 HIS cc_start: 0.7751 (t70) cc_final: 0.7327 (t70) REVERT: F 883 MET cc_start: 0.7664 (mtt) cc_final: 0.7142 (mtm) REVERT: F 885 TYR cc_start: 0.7513 (t80) cc_final: 0.6812 (t80) REVERT: F 898 ASP cc_start: 0.7436 (t0) cc_final: 0.6903 (t0) REVERT: F 900 TYR cc_start: 0.7984 (m-80) cc_final: 0.7341 (m-80) REVERT: F 929 GLN cc_start: 0.7130 (tt0) cc_final: 0.6575 (tt0) REVERT: F 944 ARG cc_start: 0.7839 (mtt90) cc_final: 0.7480 (mtt-85) REVERT: F 965 GLN cc_start: 0.7381 (tt0) cc_final: 0.6765 (tt0) REVERT: F 975 TYR cc_start: 0.7692 (m-80) cc_final: 0.7272 (m-80) REVERT: F 991 ASP cc_start: 0.7133 (m-30) cc_final: 0.6903 (m-30) REVERT: F 992 GLN cc_start: 0.7592 (OUTLIER) cc_final: 0.7210 (mp10) REVERT: F 994 GLN cc_start: 0.7938 (pt0) cc_final: 0.7288 (mt0) REVERT: F 1007 SER cc_start: 0.7427 (t) cc_final: 0.7056 (t) REVERT: F 1011 GLU cc_start: 0.7224 (tt0) cc_final: 0.6901 (tt0) REVERT: F 1040 SER cc_start: 0.6898 (p) cc_final: 0.6696 (m) REVERT: F 1063 ARG cc_start: 0.7263 (mmm-85) cc_final: 0.6909 (mmm-85) REVERT: F 1083 LYS cc_start: 0.7316 (mmtm) cc_final: 0.6794 (mmtm) REVERT: J 65 SER cc_start: 0.8418 (t) cc_final: 0.8111 (p) REVERT: J 73 THR cc_start: 0.8491 (t) cc_final: 0.8247 (m) REVERT: J 74 LYS cc_start: 0.8077 (mmtp) cc_final: 0.7810 (mmmt) REVERT: J 134 ASP cc_start: 0.7465 (t0) cc_final: 0.7151 (t0) REVERT: J 143 PRO cc_start: 0.7923 (Cg_endo) cc_final: 0.7714 (Cg_exo) REVERT: J 223 ARG cc_start: 0.7988 (mmt90) cc_final: 0.7507 (mtt-85) REVERT: J 225 SER cc_start: 0.8450 (OUTLIER) cc_final: 0.8025 (p) REVERT: J 229 ASN cc_start: 0.7920 (m110) cc_final: 0.7654 (m110) REVERT: J 241 LEU cc_start: 0.8301 (mt) cc_final: 0.8050 (mm) REVERT: J 309 ASP cc_start: 0.7034 (t0) cc_final: 0.6770 (t0) REVERT: J 339 ARG cc_start: 0.7488 (mmt-90) cc_final: 0.7184 (mmm-85) REVERT: J 344 ASP cc_start: 0.7307 (t70) cc_final: 0.6771 (t0) REVERT: J 349 TYR cc_start: 0.7331 (m-10) cc_final: 0.7023 (m-10) REVERT: J 351 LYS cc_start: 0.8197 (mtmt) cc_final: 0.7750 (mtmm) REVERT: J 372 MET cc_start: 0.8051 (mmm) cc_final: 0.7665 (mmt) REVERT: J 388 TYR cc_start: 0.8188 (m-80) cc_final: 0.7949 (m-80) REVERT: J 391 LEU cc_start: 0.8352 (mt) cc_final: 0.8081 (mp) REVERT: J 396 LEU cc_start: 0.7644 (tt) cc_final: 0.7332 (tt) REVERT: J 406 VAL cc_start: 0.8033 (t) cc_final: 0.7828 (p) REVERT: J 411 TYR cc_start: 0.7867 (p90) cc_final: 0.7539 (p90) REVERT: J 418 GLU cc_start: 0.6510 (mp0) cc_final: 0.6227 (mp0) REVERT: J 419 TYR cc_start: 0.7582 (m-80) cc_final: 0.7197 (m-80) REVERT: J 428 LYS cc_start: 0.8081 (tttt) cc_final: 0.7726 (ttmm) REVERT: J 456 ASP cc_start: 0.7156 (m-30) cc_final: 0.6913 (m-30) REVERT: J 474 LYS cc_start: 0.7535 (ptmm) cc_final: 0.7052 (ptmm) REVERT: J 486 GLN cc_start: 0.7522 (OUTLIER) cc_final: 0.7321 (mt0) REVERT: J 491 ASN cc_start: 0.7757 (t0) cc_final: 0.7212 (t0) REVERT: J 492 ASP cc_start: 0.7112 (p0) cc_final: 0.6862 (p0) REVERT: J 502 GLU cc_start: 0.7460 (tt0) cc_final: 0.6941 (tt0) REVERT: J 512 THR cc_start: 0.7769 (m) cc_final: 0.7541 (p) REVERT: J 555 ARG cc_start: 0.7425 (mtp180) cc_final: 0.7143 (mtp180) REVERT: J 574 VAL cc_start: 0.8105 (m) cc_final: 0.7871 (t) REVERT: J 582 LEU cc_start: 0.8446 (mp) cc_final: 0.8219 (mm) REVERT: J 586 TYR cc_start: 0.8234 (p90) cc_final: 0.7832 (p90) REVERT: J 589 GLN cc_start: 0.7171 (mm-40) cc_final: 0.6893 (mt0) REVERT: J 603 GLN cc_start: 0.7661 (mt0) cc_final: 0.7282 (mt0) REVERT: J 614 ARG cc_start: 0.7742 (mtt-85) cc_final: 0.7487 (mtt-85) REVERT: J 635 LEU cc_start: 0.7774 (mm) cc_final: 0.7459 (mm) REVERT: J 642 LYS cc_start: 0.7595 (ttpp) cc_final: 0.7316 (ttpp) REVERT: J 740 GLN cc_start: 0.8040 (mt0) cc_final: 0.7613 (mt0) REVERT: J 746 ILE cc_start: 0.7845 (OUTLIER) cc_final: 0.7551 (pt) REVERT: J 751 GLU cc_start: 0.7106 (mm-30) cc_final: 0.6633 (tm-30) REVERT: J 767 GLU cc_start: 0.7117 (OUTLIER) cc_final: 0.6895 (mm-30) REVERT: J 768 ARG cc_start: 0.7783 (ttm110) cc_final: 0.7451 (ttm110) REVERT: J 772 ARG cc_start: 0.8050 (tpp80) cc_final: 0.7737 (mtm-85) REVERT: J 777 LYS cc_start: 0.7949 (mttm) cc_final: 0.7659 (mttm) REVERT: J 789 THR cc_start: 0.8359 (OUTLIER) cc_final: 0.8076 (p) REVERT: J 830 VAL cc_start: 0.8197 (t) cc_final: 0.7948 (p) REVERT: J 838 LYS cc_start: 0.8018 (OUTLIER) cc_final: 0.7776 (mtmm) REVERT: J 846 GLU cc_start: 0.7230 (mm-30) cc_final: 0.6385 (mm-30) REVERT: J 852 GLU cc_start: 0.7738 (tt0) cc_final: 0.7338 (mt-10) REVERT: J 911 LEU cc_start: 0.7787 (OUTLIER) cc_final: 0.7548 (tm) REVERT: J 913 ASP cc_start: 0.6998 (m-30) cc_final: 0.6637 (m-30) REVERT: J 916 GLN cc_start: 0.8114 (mm110) cc_final: 0.7881 (mm-40) REVERT: J 925 LEU cc_start: 0.8136 (tt) cc_final: 0.7877 (tm) REVERT: J 929 GLN cc_start: 0.7883 (tp-100) cc_final: 0.7272 (tp-100) REVERT: J 958 VAL cc_start: 0.8116 (OUTLIER) cc_final: 0.7758 (p) REVERT: J 970 SER cc_start: 0.8327 (m) cc_final: 0.8068 (m) REVERT: J 974 MET cc_start: 0.6782 (ttm) cc_final: 0.6476 (ttm) REVERT: J 1021 LYS cc_start: 0.7801 (mttt) cc_final: 0.7567 (mtmm) REVERT: J 1051 MET cc_start: 0.7299 (mtp) cc_final: 0.6876 (ttm) REVERT: J 1071 LYS cc_start: 0.7692 (mttt) cc_final: 0.7374 (mtpm) REVERT: J 1081 GLU cc_start: 0.7281 (tt0) cc_final: 0.6908 (tm-30) REVERT: J 1082 VAL cc_start: 0.7933 (m) cc_final: 0.6852 (m) REVERT: J 1083 LYS cc_start: 0.7813 (mmtm) cc_final: 0.6626 (mmtm) REVERT: N 46 TRP cc_start: 0.8363 (t-100) cc_final: 0.8040 (t-100) REVERT: N 81 LYS cc_start: 0.7906 (ttmt) cc_final: 0.7423 (mtmm) REVERT: N 104 ILE cc_start: 0.8140 (mt) cc_final: 0.7743 (tt) REVERT: N 105 ASP cc_start: 0.7149 (m-30) cc_final: 0.6639 (OUTLIER) REVERT: N 107 ASP cc_start: 0.7305 (p0) cc_final: 0.6900 (p0) REVERT: N 142 ASP cc_start: 0.7330 (t0) cc_final: 0.6865 (t0) REVERT: N 222 GLU cc_start: 0.7117 (mt-10) cc_final: 0.6761 (mt-10) REVERT: N 293 ASP cc_start: 0.7518 (t0) cc_final: 0.7203 (m-30) REVERT: N 310 GLU cc_start: 0.6990 (mt-10) cc_final: 0.6756 (mp0) REVERT: N 315 GLN cc_start: 0.7828 (tt0) cc_final: 0.7467 (mt0) REVERT: N 318 ASP cc_start: 0.6909 (m-30) cc_final: 0.6612 (m-30) REVERT: N 331 LYS cc_start: 0.8384 (mttt) cc_final: 0.8085 (mttp) REVERT: N 343 GLU cc_start: 0.7310 (tt0) cc_final: 0.7024 (tt0) REVERT: N 344 ASP cc_start: 0.7693 (t70) cc_final: 0.7332 (t0) REVERT: N 381 ASN cc_start: 0.7923 (m-40) cc_final: 0.7578 (t0) REVERT: N 389 GLN cc_start: 0.7248 (tp40) cc_final: 0.6979 (tt0) REVERT: N 423 ASN cc_start: 0.7156 (t0) cc_final: 0.6210 (p0) REVERT: N 427 GLN cc_start: 0.8114 (mm-40) cc_final: 0.7820 (mm-40) REVERT: N 428 LYS cc_start: 0.8128 (tttt) cc_final: 0.7701 (ttpp) REVERT: N 436 ARG cc_start: 0.7087 (mtp180) cc_final: 0.6780 (mtp180) REVERT: N 440 LEU cc_start: 0.8235 (OUTLIER) cc_final: 0.8035 (mt) REVERT: N 462 LYS cc_start: 0.7906 (ttpt) cc_final: 0.7564 (ttpt) REVERT: N 492 ASP cc_start: 0.7020 (p0) cc_final: 0.6776 (p0) REVERT: N 513 TYR cc_start: 0.7574 (m-80) cc_final: 0.6316 (m-80) REVERT: N 582 LEU cc_start: 0.8249 (mt) cc_final: 0.8025 (mm) REVERT: N 583 SER cc_start: 0.8416 (OUTLIER) cc_final: 0.7975 (p) REVERT: N 591 VAL cc_start: 0.8045 (OUTLIER) cc_final: 0.7770 (t) REVERT: N 637 MET cc_start: 0.7925 (tmm) cc_final: 0.7683 (tmt) REVERT: N 642 LYS cc_start: 0.7994 (OUTLIER) cc_final: 0.7784 (mtpt) REVERT: N 643 LYS cc_start: 0.7618 (tttt) cc_final: 0.7384 (tttt) REVERT: N 682 PHE cc_start: 0.8120 (m-80) cc_final: 0.6890 (m-80) REVERT: N 729 GLN cc_start: 0.8498 (tp40) cc_final: 0.8056 (tp40) REVERT: N 732 ASN cc_start: 0.8107 (OUTLIER) cc_final: 0.7878 (m110) REVERT: N 740 GLN cc_start: 0.7946 (mt0) cc_final: 0.7707 (mt0) REVERT: N 742 ILE cc_start: 0.8690 (mt) cc_final: 0.8409 (mm) REVERT: N 750 ARG cc_start: 0.7448 (ttm110) cc_final: 0.7209 (ttm170) REVERT: N 757 THR cc_start: 0.8730 (t) cc_final: 0.8384 (p) REVERT: N 772 ARG cc_start: 0.7789 (mtp180) cc_final: 0.7441 (mtp85) REVERT: N 776 GLN cc_start: 0.8314 (mt0) cc_final: 0.7961 (mt0) REVERT: N 789 THR cc_start: 0.7938 (m) cc_final: 0.7523 (p) REVERT: N 791 LYS cc_start: 0.7861 (mmtp) cc_final: 0.7269 (mmtp) REVERT: N 818 GLU cc_start: 0.7197 (mp0) cc_final: 0.6527 (mp0) REVERT: N 820 GLU cc_start: 0.7346 (OUTLIER) cc_final: 0.6509 (mp0) REVERT: N 837 TYR cc_start: 0.7811 (m-80) cc_final: 0.7492 (m-80) REVERT: N 845 ARG cc_start: 0.7186 (ttp80) cc_final: 0.6382 (ttp80) REVERT: N 846 GLU cc_start: 0.7018 (mm-30) cc_final: 0.6734 (mm-30) REVERT: N 863 ASN cc_start: 0.7978 (m-40) cc_final: 0.7726 (m-40) REVERT: N 873 LYS cc_start: 0.7596 (mtmt) cc_final: 0.7347 (mtpp) REVERT: N 885 TYR cc_start: 0.7795 (t80) cc_final: 0.7142 (t80) REVERT: N 886 GLU cc_start: 0.7315 (tp30) cc_final: 0.6927 (tp30) REVERT: N 901 GLN cc_start: 0.7567 (mt0) cc_final: 0.7332 (mt0) REVERT: N 913 ASP cc_start: 0.7343 (m-30) cc_final: 0.6963 (m-30) REVERT: N 922 ARG cc_start: 0.6833 (ttm110) cc_final: 0.6401 (ttm110) REVERT: N 925 LEU cc_start: 0.7917 (tp) cc_final: 0.7529 (tm) REVERT: N 929 GLN cc_start: 0.8117 (tp40) cc_final: 0.7755 (tm-30) REVERT: N 935 ASN cc_start: 0.8131 (m-40) cc_final: 0.7810 (m-40) REVERT: N 952 THR cc_start: 0.7640 (t) cc_final: 0.7371 (p) REVERT: N 981 LEU cc_start: 0.7950 (mt) cc_final: 0.7694 (mm) REVERT: N 992 GLN cc_start: 0.7545 (mm110) cc_final: 0.7263 (mp10) REVERT: N 1004 MET cc_start: 0.7973 (tpp) cc_final: 0.7722 (mmm) REVERT: N 1007 SER cc_start: 0.8136 (m) cc_final: 0.7897 (p) REVERT: N 1034 GLU cc_start: 0.7095 (tt0) cc_final: 0.6874 (tt0) REVERT: N 1066 CYS cc_start: 0.7686 (m) cc_final: 0.7347 (t) REVERT: N 1081 GLU cc_start: 0.7049 (tt0) cc_final: 0.6795 (tm-30) outliers start: 348 outliers final: 148 residues processed: 1842 average time/residue: 1.4559 time to fit residues: 3509.5664 Evaluate side-chains 1785 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 188 poor density : 1597 time to evaluate : 5.436 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 GLN Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 318 LEU Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 423 ILE Chi-restraints excluded: chain A residue 516 THR Chi-restraints excluded: chain A residue 547 LEU Chi-restraints excluded: chain A residue 567 SER Chi-restraints excluded: chain A residue 805 THR Chi-restraints excluded: chain A residue 837 VAL Chi-restraints excluded: chain A residue 914 GLU Chi-restraints excluded: chain A residue 933 HIS Chi-restraints excluded: chain A residue 1067 VAL Chi-restraints excluded: chain A residue 1135 THR Chi-restraints excluded: chain A residue 1163 LEU Chi-restraints excluded: chain A residue 1200 MET Chi-restraints excluded: chain A residue 1217 HIS Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 374 THR Chi-restraints excluded: chain C residue 378 VAL Chi-restraints excluded: chain E residue 24 CYS Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 189 LYS Chi-restraints excluded: chain E residue 323 ASN Chi-restraints excluded: chain E residue 330 LEU Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 393 VAL Chi-restraints excluded: chain E residue 438 VAL Chi-restraints excluded: chain E residue 454 ILE Chi-restraints excluded: chain E residue 464 THR Chi-restraints excluded: chain E residue 490 ASN Chi-restraints excluded: chain E residue 581 SER Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 789 MET Chi-restraints excluded: chain E residue 832 ILE Chi-restraints excluded: chain E residue 852 LYS Chi-restraints excluded: chain E residue 871 LEU Chi-restraints excluded: chain E residue 1106 LYS Chi-restraints excluded: chain E residue 1136 MET Chi-restraints excluded: chain E residue 1145 ILE Chi-restraints excluded: chain E residue 1176 LEU Chi-restraints excluded: chain E residue 1187 LEU Chi-restraints excluded: chain E residue 1200 MET Chi-restraints excluded: chain G residue 374 THR Chi-restraints excluded: chain M residue 64 ASN Chi-restraints excluded: chain M residue 68 ASP Chi-restraints excluded: chain M residue 108 THR Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 169 VAL Chi-restraints excluded: chain M residue 190 THR Chi-restraints excluded: chain M residue 233 ASP Chi-restraints excluded: chain M residue 250 SER Chi-restraints excluded: chain M residue 375 VAL Chi-restraints excluded: chain M residue 380 VAL Chi-restraints excluded: chain M residue 423 ILE Chi-restraints excluded: chain M residue 567 SER Chi-restraints excluded: chain M residue 568 HIS Chi-restraints excluded: chain M residue 888 MET Chi-restraints excluded: chain M residue 920 ILE Chi-restraints excluded: chain M residue 1101 THR Chi-restraints excluded: chain M residue 1200 MET Chi-restraints excluded: chain I residue 57 LEU Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 200 SER Chi-restraints excluded: chain I residue 336 ILE Chi-restraints excluded: chain I residue 351 TYR Chi-restraints excluded: chain I residue 368 LEU Chi-restraints excluded: chain I residue 440 VAL Chi-restraints excluded: chain I residue 445 LEU Chi-restraints excluded: chain I residue 463 GLU Chi-restraints excluded: chain I residue 507 THR Chi-restraints excluded: chain I residue 515 LYS Chi-restraints excluded: chain I residue 539 ILE Chi-restraints excluded: chain I residue 547 LEU Chi-restraints excluded: chain I residue 551 CYS Chi-restraints excluded: chain I residue 603 LYS Chi-restraints excluded: chain I residue 785 MET Chi-restraints excluded: chain I residue 812 GLU Chi-restraints excluded: chain I residue 832 ILE Chi-restraints excluded: chain I residue 1078 VAL Chi-restraints excluded: chain I residue 1136 MET Chi-restraints excluded: chain I residue 1145 ILE Chi-restraints excluded: chain I residue 1175 MET Chi-restraints excluded: chain I residue 1200 MET Chi-restraints excluded: chain K residue 374 THR Chi-restraints excluded: chain B residue 54 ARG Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 88 LEU Chi-restraints excluded: chain B residue 140 LYS Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 307 LEU Chi-restraints excluded: chain B residue 355 ILE Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 523 VAL Chi-restraints excluded: chain B residue 581 ASP Chi-restraints excluded: chain B residue 626 ILE Chi-restraints excluded: chain B residue 630 ARG Chi-restraints excluded: chain B residue 643 LYS Chi-restraints excluded: chain B residue 782 VAL Chi-restraints excluded: chain B residue 810 VAL Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain B residue 867 LEU Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 939 THR Chi-restraints excluded: chain B residue 973 THR Chi-restraints excluded: chain B residue 1092 ILE Chi-restraints excluded: chain F residue 88 LEU Chi-restraints excluded: chain F residue 105 ASP Chi-restraints excluded: chain F residue 160 GLU Chi-restraints excluded: chain F residue 220 VAL Chi-restraints excluded: chain F residue 227 TYR Chi-restraints excluded: chain F residue 269 LEU Chi-restraints excluded: chain F residue 283 LEU Chi-restraints excluded: chain F residue 340 THR Chi-restraints excluded: chain F residue 341 SER Chi-restraints excluded: chain F residue 415 ASP Chi-restraints excluded: chain F residue 433 ASN Chi-restraints excluded: chain F residue 440 LEU Chi-restraints excluded: chain F residue 473 LEU Chi-restraints excluded: chain F residue 567 ARG Chi-restraints excluded: chain F residue 571 LYS Chi-restraints excluded: chain F residue 635 LEU Chi-restraints excluded: chain F residue 637 MET Chi-restraints excluded: chain F residue 664 VAL Chi-restraints excluded: chain F residue 667 GLN Chi-restraints excluded: chain F residue 757 THR Chi-restraints excluded: chain F residue 777 LYS Chi-restraints excluded: chain F residue 790 GLN Chi-restraints excluded: chain F residue 853 LEU Chi-restraints excluded: chain F residue 939 THR Chi-restraints excluded: chain F residue 956 ILE Chi-restraints excluded: chain F residue 957 ILE Chi-restraints excluded: chain F residue 992 GLN Chi-restraints excluded: chain F residue 1022 VAL Chi-restraints excluded: chain F residue 1041 ARG Chi-restraints excluded: chain F residue 1052 THR Chi-restraints excluded: chain F residue 1067 SER Chi-restraints excluded: chain J residue 56 VAL Chi-restraints excluded: chain J residue 152 VAL Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 225 SER Chi-restraints excluded: chain J residue 227 TYR Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 273 ASN Chi-restraints excluded: chain J residue 310 GLU Chi-restraints excluded: chain J residue 460 SER Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain J residue 486 GLN Chi-restraints excluded: chain J residue 583 SER Chi-restraints excluded: chain J residue 591 VAL Chi-restraints excluded: chain J residue 746 ILE Chi-restraints excluded: chain J residue 761 THR Chi-restraints excluded: chain J residue 767 GLU Chi-restraints excluded: chain J residue 782 VAL Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 802 THR Chi-restraints excluded: chain J residue 838 LYS Chi-restraints excluded: chain J residue 845 ARG Chi-restraints excluded: chain J residue 911 LEU Chi-restraints excluded: chain J residue 933 SER Chi-restraints excluded: chain J residue 956 ILE Chi-restraints excluded: chain J residue 958 VAL Chi-restraints excluded: chain J residue 1008 ILE Chi-restraints excluded: chain J residue 1067 SER Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain N residue 225 SER Chi-restraints excluded: chain N residue 340 THR Chi-restraints excluded: chain N residue 440 LEU Chi-restraints excluded: chain N residue 460 SER Chi-restraints excluded: chain N residue 505 ARG Chi-restraints excluded: chain N residue 523 VAL Chi-restraints excluded: chain N residue 583 SER Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 593 LEU Chi-restraints excluded: chain N residue 642 LYS Chi-restraints excluded: chain N residue 649 VAL Chi-restraints excluded: chain N residue 656 LEU Chi-restraints excluded: chain N residue 660 ILE Chi-restraints excluded: chain N residue 732 ASN Chi-restraints excluded: chain N residue 782 VAL Chi-restraints excluded: chain N residue 820 GLU Chi-restraints excluded: chain N residue 897 LEU Chi-restraints excluded: chain N residue 969 LEU Chi-restraints excluded: chain N residue 977 MET Chi-restraints excluded: chain N residue 989 ASN Chi-restraints excluded: chain N residue 998 ILE Chi-restraints excluded: chain N residue 1092 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 656 optimal weight: 1.9990 chunk 447 optimal weight: 0.9990 chunk 11 optimal weight: 2.9990 chunk 587 optimal weight: 0.5980 chunk 325 optimal weight: 0.6980 chunk 673 optimal weight: 2.9990 chunk 545 optimal weight: 3.9990 chunk 0 optimal weight: 2.9990 chunk 402 optimal weight: 7.9990 chunk 707 optimal weight: 0.5980 chunk 199 optimal weight: 10.0000 overall best weight: 0.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 243 ASN A 388 HIS ** A 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 536 ASN A 615 HIS ** A 933 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 956 ASN ** E 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 236 GLN E 237 HIS E 288 GLN ** E 501 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 933 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 933 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 27 ASN I 64 ASN I 288 GLN ** I 501 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 933 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1073 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 486 GLN B 612 HIS B 625 ASN B 832 GLN B 863 ASN B 888 GLN ** B1013 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 173 ASN F 486 GLN ** F 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 612 HIS F 840 ASN ** F 842 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 962 HIS F1019 GLN F1075 ASN F1085 ASN ** J 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 433 ASN ** J 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 544 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 667 GLN ** J 824 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 926 ASN ** N 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 229 ASN ** N 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 273 ASN N 491 ASN N 603 GLN ** N 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 856 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 947 GLN N 966 GLN ** N1013 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6528 moved from start: 0.3909 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.092 67284 Z= 0.332 Angle : 0.646 14.061 91140 Z= 0.329 Chirality : 0.045 0.263 10172 Planarity : 0.005 0.100 11688 Dihedral : 6.444 129.455 9073 Min Nonbonded Distance : 2.490 Molprobity Statistics. All-atom Clashscore : 12.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.21 % Favored : 96.79 % Rotamer: Outliers : 4.56 % Allowed : 24.32 % Favored : 71.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.70 % Cis-general : 0.00 % Twisted Proline : 0.26 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.18 (0.09), residues: 8108 helix: 0.74 (0.08), residues: 4184 sheet: -1.16 (0.28), residues: 288 loop : -0.39 (0.10), residues: 3636 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP N 262 HIS 0.013 0.001 HIS B 51 PHE 0.027 0.002 PHE J 803 TYR 0.023 0.002 TYR A 171 ARG 0.014 0.001 ARG F 379 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1987 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 330 poor density : 1657 time to evaluate : 5.498 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: A 39 GLN cc_start: 0.8002 (OUTLIER) cc_final: 0.7530 (mp10) REVERT: A 67 ARG cc_start: 0.7040 (mtt180) cc_final: 0.6763 (mtt180) REVERT: A 282 GLU cc_start: 0.7597 (mm-30) cc_final: 0.7033 (mm-30) REVERT: A 286 LYS cc_start: 0.8034 (mttp) cc_final: 0.7700 (mttt) REVERT: A 352 LYS cc_start: 0.7815 (tppp) cc_final: 0.7569 (tppp) REVERT: A 460 ILE cc_start: 0.8021 (mt) cc_final: 0.7763 (mt) REVERT: A 477 ARG cc_start: 0.7545 (mtm180) cc_final: 0.7154 (mtm180) REVERT: A 481 HIS cc_start: 0.8085 (m-70) cc_final: 0.7643 (m-70) REVERT: A 873 TYR cc_start: 0.6568 (t80) cc_final: 0.6186 (t80) REVERT: A 905 MET cc_start: 0.6579 (mmm) cc_final: 0.6283 (tpp) REVERT: A 912 PHE cc_start: 0.8148 (m-80) cc_final: 0.7651 (m-80) REVERT: A 914 GLU cc_start: 0.5606 (OUTLIER) cc_final: 0.5264 (pm20) REVERT: A 933 HIS cc_start: 0.5451 (OUTLIER) cc_final: 0.5027 (p90) REVERT: A 1100 MET cc_start: 0.6112 (mtm) cc_final: 0.5752 (mtm) REVERT: A 1106 LYS cc_start: 0.5159 (OUTLIER) cc_final: 0.4923 (tmtp) REVERT: E 10 ARG cc_start: 0.7612 (mtp-110) cc_final: 0.7176 (mtp-110) REVERT: E 93 ILE cc_start: 0.8738 (OUTLIER) cc_final: 0.8473 (mt) REVERT: E 189 LYS cc_start: 0.8145 (OUTLIER) cc_final: 0.7895 (ptpt) REVERT: E 233 ASP cc_start: 0.7726 (m-30) cc_final: 0.7484 (m-30) REVERT: E 254 GLU cc_start: 0.7857 (tt0) cc_final: 0.6965 (tt0) REVERT: E 277 GLU cc_start: 0.7645 (tp30) cc_final: 0.7316 (tp30) REVERT: E 322 GLU cc_start: 0.7474 (tm-30) cc_final: 0.6892 (tm-30) REVERT: E 323 ASN cc_start: 0.7600 (OUTLIER) cc_final: 0.7077 (m-40) REVERT: E 477 ARG cc_start: 0.6444 (mtm180) cc_final: 0.6227 (ptm160) REVERT: E 502 MET cc_start: 0.7974 (mmm) cc_final: 0.7721 (mmm) REVERT: E 518 PHE cc_start: 0.8034 (m-80) cc_final: 0.7762 (m-80) REVERT: E 546 ASP cc_start: 0.7382 (m-30) cc_final: 0.7125 (m-30) REVERT: E 555 ARG cc_start: 0.7856 (mmt-90) cc_final: 0.7362 (mpt180) REVERT: G 374 THR cc_start: 0.2733 (OUTLIER) cc_final: 0.2369 (t) REVERT: M 67 ARG cc_start: 0.6761 (mtt180) cc_final: 0.6450 (mtt180) REVERT: M 70 ASP cc_start: 0.7862 (m-30) cc_final: 0.7609 (m-30) REVERT: M 186 ARG cc_start: 0.7118 (mtp85) cc_final: 0.6885 (mtp180) REVERT: M 358 VAL cc_start: 0.5476 (m) cc_final: 0.4523 (t) REVERT: M 481 HIS cc_start: 0.7639 (m-70) cc_final: 0.7021 (m90) REVERT: M 539 ILE cc_start: 0.8763 (OUTLIER) cc_final: 0.8560 (mp) REVERT: M 598 ARG cc_start: 0.6316 (mmm-85) cc_final: 0.6087 (tmm-80) REVERT: M 888 MET cc_start: 0.4883 (tpp) cc_final: 0.4082 (tpt) REVERT: M 915 MET cc_start: 0.4236 (ptp) cc_final: 0.4024 (ptp) REVERT: M 1175 MET cc_start: -0.2377 (ttm) cc_final: -0.2646 (ttm) REVERT: M 1200 MET cc_start: 0.5339 (OUTLIER) cc_final: 0.5102 (mmm) REVERT: I 57 LEU cc_start: 0.8585 (OUTLIER) cc_final: 0.8351 (tp) REVERT: I 85 MET cc_start: 0.8263 (mmm) cc_final: 0.8039 (mmt) REVERT: I 86 ARG cc_start: 0.7709 (mmm160) cc_final: 0.7183 (mtp180) REVERT: I 113 HIS cc_start: 0.7886 (m90) cc_final: 0.7407 (m90) REVERT: I 127 ASP cc_start: 0.7319 (m-30) cc_final: 0.6604 (m-30) REVERT: I 234 GLU cc_start: 0.7529 (mp0) cc_final: 0.7100 (mp0) REVERT: I 239 GLN cc_start: 0.7576 (tp40) cc_final: 0.7112 (tp-100) REVERT: I 297 LEU cc_start: 0.7895 (mm) cc_final: 0.7426 (mm) REVERT: I 347 GLN cc_start: 0.7760 (tm-30) cc_final: 0.7360 (tm-30) REVERT: I 378 ASP cc_start: 0.6705 (p0) cc_final: 0.6344 (p0) REVERT: I 379 ARG cc_start: 0.6613 (mmm-85) cc_final: 0.6412 (mmm-85) REVERT: I 812 GLU cc_start: -0.1966 (OUTLIER) cc_final: -0.2969 (pp20) REVERT: B 47 ASP cc_start: 0.7269 (m-30) cc_final: 0.6923 (m-30) REVERT: B 54 ARG cc_start: 0.7448 (mtp85) cc_final: 0.7104 (mtp85) REVERT: B 105 ASP cc_start: 0.7108 (OUTLIER) cc_final: 0.6902 (m-30) REVERT: B 122 MET cc_start: 0.8117 (mmm) cc_final: 0.7200 (mmt) REVERT: B 141 GLN cc_start: 0.7616 (mm-40) cc_final: 0.7399 (mm110) REVERT: B 142 ASP cc_start: 0.7699 (t0) cc_final: 0.7166 (t0) REVERT: B 160 GLU cc_start: 0.7565 (mt-10) cc_final: 0.7248 (mt-10) REVERT: B 165 GLU cc_start: 0.7505 (mp0) cc_final: 0.7084 (mp0) REVERT: B 172 ILE cc_start: 0.8097 (OUTLIER) cc_final: 0.7877 (pp) REVERT: B 197 ASP cc_start: 0.7163 (m-30) cc_final: 0.6914 (m-30) REVERT: B 222 GLU cc_start: 0.7752 (mt-10) cc_final: 0.7413 (mt-10) REVERT: B 281 SER cc_start: 0.8136 (m) cc_final: 0.7871 (t) REVERT: B 349 TYR cc_start: 0.7088 (m-10) cc_final: 0.6612 (m-10) REVERT: B 351 LYS cc_start: 0.7988 (mtmt) cc_final: 0.7566 (mtmt) REVERT: B 355 ILE cc_start: 0.8415 (OUTLIER) cc_final: 0.8162 (mm) REVERT: B 418 GLU cc_start: 0.7035 (pm20) cc_final: 0.6636 (pm20) REVERT: B 419 TYR cc_start: 0.7573 (m-80) cc_final: 0.7225 (m-80) REVERT: B 439 LYS cc_start: 0.7224 (mmpt) cc_final: 0.6667 (mmtm) REVERT: B 463 ASP cc_start: 0.7727 (m-30) cc_final: 0.7486 (m-30) REVERT: B 465 ASP cc_start: 0.7650 (t0) cc_final: 0.7143 (t0) REVERT: B 467 VAL cc_start: 0.7868 (OUTLIER) cc_final: 0.6924 (m) REVERT: B 507 GLN cc_start: 0.7171 (tt0) cc_final: 0.6959 (tt0) REVERT: B 527 GLN cc_start: 0.7991 (mt0) cc_final: 0.7754 (mt0) REVERT: B 571 LYS cc_start: 0.7700 (mttp) cc_final: 0.7347 (mttp) REVERT: B 596 ASP cc_start: 0.7455 (m-30) cc_final: 0.7245 (m-30) REVERT: B 635 LEU cc_start: 0.7962 (tp) cc_final: 0.7749 (mt) REVERT: B 643 LYS cc_start: 0.8026 (OUTLIER) cc_final: 0.7595 (ttmm) REVERT: B 669 ASP cc_start: 0.7223 (t0) cc_final: 0.6650 (t0) REVERT: B 715 ASN cc_start: 0.7365 (t0) cc_final: 0.6514 (t0) REVERT: B 718 GLU cc_start: 0.7824 (pt0) cc_final: 0.7167 (pp20) REVERT: B 742 ILE cc_start: 0.8457 (mt) cc_final: 0.8231 (mp) REVERT: B 777 LYS cc_start: 0.8169 (mtmm) cc_final: 0.7774 (mtpp) REVERT: B 780 LEU cc_start: 0.8011 (tp) cc_final: 0.7722 (tt) REVERT: B 788 PHE cc_start: 0.7997 (m-10) cc_final: 0.7414 (m-80) REVERT: B 789 THR cc_start: 0.8195 (m) cc_final: 0.7765 (p) REVERT: B 792 PHE cc_start: 0.8238 (t80) cc_final: 0.8014 (t80) REVERT: B 820 GLU cc_start: 0.7394 (OUTLIER) cc_final: 0.7047 (tp30) REVERT: B 821 VAL cc_start: 0.8703 (t) cc_final: 0.8392 (p) REVERT: B 837 TYR cc_start: 0.8040 (m-80) cc_final: 0.7100 (m-80) REVERT: B 838 LYS cc_start: 0.8007 (mtpp) cc_final: 0.7554 (mtpp) REVERT: B 852 GLU cc_start: 0.7807 (tt0) cc_final: 0.7421 (mt-10) REVERT: B 864 ASN cc_start: 0.7835 (t0) cc_final: 0.7393 (t0) REVERT: B 884 GLU cc_start: 0.7398 (mt-10) cc_final: 0.7187 (mt-10) REVERT: B 885 TYR cc_start: 0.7593 (t80) cc_final: 0.7335 (t80) REVERT: B 900 TYR cc_start: 0.7719 (m-80) cc_final: 0.6497 (m-80) REVERT: B 913 ASP cc_start: 0.7164 (m-30) cc_final: 0.6807 (m-30) REVERT: B 915 LEU cc_start: 0.7685 (OUTLIER) cc_final: 0.7447 (mt) REVERT: B 925 LEU cc_start: 0.7747 (tp) cc_final: 0.7495 (tm) REVERT: B 951 ARG cc_start: 0.8206 (OUTLIER) cc_final: 0.7242 (mtm110) REVERT: B 970 SER cc_start: 0.8141 (m) cc_final: 0.7738 (m) REVERT: B 971 ASP cc_start: 0.7448 (m-30) cc_final: 0.7106 (m-30) REVERT: B 995 TYR cc_start: 0.8267 (t80) cc_final: 0.8027 (t80) REVERT: B 1029 LYS cc_start: 0.7676 (tttt) cc_final: 0.7459 (tttt) REVERT: B 1030 GLU cc_start: 0.7238 (tt0) cc_final: 0.6983 (tt0) REVERT: B 1051 MET cc_start: 0.7632 (mtp) cc_final: 0.7363 (mtm) REVERT: B 1081 GLU cc_start: 0.7230 (tt0) cc_final: 0.6697 (tt0) REVERT: F 74 LYS cc_start: 0.8170 (mmtm) cc_final: 0.7832 (mttt) REVERT: F 138 GLN cc_start: 0.7549 (mt0) cc_final: 0.7327 (mt0) REVERT: F 142 ASP cc_start: 0.7095 (t0) cc_final: 0.6866 (t0) REVERT: F 152 VAL cc_start: 0.8407 (t) cc_final: 0.8041 (m) REVERT: F 161 LEU cc_start: 0.8036 (tp) cc_final: 0.7725 (tt) REVERT: F 162 LEU cc_start: 0.7818 (mt) cc_final: 0.7577 (mp) REVERT: F 166 GLU cc_start: 0.7458 (mt-10) cc_final: 0.7173 (mt-10) REVERT: F 282 LEU cc_start: 0.7741 (tp) cc_final: 0.7424 (tt) REVERT: F 286 GLU cc_start: 0.7231 (tm-30) cc_final: 0.6861 (tp30) REVERT: F 327 LYS cc_start: 0.7962 (ttmt) cc_final: 0.7647 (ttpt) REVERT: F 338 TYR cc_start: 0.7560 (t80) cc_final: 0.7220 (t80) REVERT: F 362 GLU cc_start: 0.7645 (mp0) cc_final: 0.7400 (mp0) REVERT: F 375 ASP cc_start: 0.7366 (t70) cc_final: 0.7052 (t0) REVERT: F 411 TYR cc_start: 0.8281 (p90) cc_final: 0.7981 (p90) REVERT: F 423 ASN cc_start: 0.7702 (t0) cc_final: 0.7068 (t0) REVERT: F 428 LYS cc_start: 0.8323 (tttt) cc_final: 0.7766 (ttpp) REVERT: F 433 ASN cc_start: 0.7480 (OUTLIER) cc_final: 0.7049 (p0) REVERT: F 437 ASP cc_start: 0.7179 (m-30) cc_final: 0.6966 (m-30) REVERT: F 440 LEU cc_start: 0.8394 (OUTLIER) cc_final: 0.8138 (mp) REVERT: F 491 ASN cc_start: 0.7843 (t0) cc_final: 0.7335 (t160) REVERT: F 521 GLN cc_start: 0.7897 (tt0) cc_final: 0.7626 (tt0) REVERT: F 527 GLN cc_start: 0.7792 (mt0) cc_final: 0.7523 (mt0) REVERT: F 532 GLN cc_start: 0.6949 (mt0) cc_final: 0.6742 (mp10) REVERT: F 567 ARG cc_start: 0.8083 (OUTLIER) cc_final: 0.7865 (ttm-80) REVERT: F 589 GLN cc_start: 0.7124 (mp10) cc_final: 0.6774 (mt0) REVERT: F 642 LYS cc_start: 0.7513 (tttt) cc_final: 0.7218 (ttpp) REVERT: F 684 SER cc_start: 0.8387 (p) cc_final: 0.7983 (m) REVERT: F 687 GLU cc_start: 0.6732 (tt0) cc_final: 0.6321 (tt0) REVERT: F 767 GLU cc_start: 0.7497 (mm-30) cc_final: 0.7110 (mm-30) REVERT: F 788 PHE cc_start: 0.7927 (m-80) cc_final: 0.7522 (m-80) REVERT: F 790 GLN cc_start: 0.7942 (mt0) cc_final: 0.7445 (mm-40) REVERT: F 835 ILE cc_start: 0.7897 (tt) cc_final: 0.7598 (tt) REVERT: F 845 ARG cc_start: 0.7313 (ttp-110) cc_final: 0.6944 (ptm-80) REVERT: F 846 GLU cc_start: 0.7218 (mm-30) cc_final: 0.6611 (mm-30) REVERT: F 864 ASN cc_start: 0.7847 (m-40) cc_final: 0.7491 (m-40) REVERT: F 881 HIS cc_start: 0.7900 (t70) cc_final: 0.7399 (t70) REVERT: F 883 MET cc_start: 0.7650 (mtt) cc_final: 0.7267 (mtm) REVERT: F 898 ASP cc_start: 0.7496 (t0) cc_final: 0.6955 (t0) REVERT: F 900 TYR cc_start: 0.8036 (m-80) cc_final: 0.7165 (m-80) REVERT: F 914 ILE cc_start: 0.7631 (pt) cc_final: 0.7340 (mt) REVERT: F 929 GLN cc_start: 0.7121 (tt0) cc_final: 0.6722 (tt0) REVERT: F 944 ARG cc_start: 0.7878 (mtt90) cc_final: 0.7587 (mtt-85) REVERT: F 965 GLN cc_start: 0.7545 (tt0) cc_final: 0.7337 (tt0) REVERT: F 977 MET cc_start: 0.7223 (tpp) cc_final: 0.6773 (tpp) REVERT: F 991 ASP cc_start: 0.7128 (m-30) cc_final: 0.6897 (p0) REVERT: F 992 GLN cc_start: 0.7614 (OUTLIER) cc_final: 0.7028 (mp10) REVERT: F 994 GLN cc_start: 0.7991 (pt0) cc_final: 0.7444 (mt0) REVERT: F 1007 SER cc_start: 0.7463 (t) cc_final: 0.7147 (t) REVERT: F 1011 GLU cc_start: 0.7361 (tt0) cc_final: 0.7091 (tt0) REVERT: F 1040 SER cc_start: 0.7072 (p) cc_final: 0.6867 (m) REVERT: F 1063 ARG cc_start: 0.7420 (mmm-85) cc_final: 0.7098 (mmm-85) REVERT: J 65 SER cc_start: 0.8312 (t) cc_final: 0.7949 (p) REVERT: J 73 THR cc_start: 0.8474 (t) cc_final: 0.8221 (m) REVERT: J 74 LYS cc_start: 0.8105 (mmtp) cc_final: 0.7791 (mmmt) REVERT: J 80 GLN cc_start: 0.7539 (mt0) cc_final: 0.6921 (mm-40) REVERT: J 85 GLN cc_start: 0.7461 (OUTLIER) cc_final: 0.7199 (tt0) REVERT: J 165 GLU cc_start: 0.7751 (mp0) cc_final: 0.7458 (mp0) REVERT: J 223 ARG cc_start: 0.7988 (mmt90) cc_final: 0.7450 (mtt-85) REVERT: J 229 ASN cc_start: 0.7910 (m110) cc_final: 0.7636 (m110) REVERT: J 241 LEU cc_start: 0.8341 (mt) cc_final: 0.8083 (mm) REVERT: J 274 ARG cc_start: 0.7326 (mmt90) cc_final: 0.7084 (mmt90) REVERT: J 309 ASP cc_start: 0.7034 (t0) cc_final: 0.6766 (t0) REVERT: J 339 ARG cc_start: 0.7524 (mmt-90) cc_final: 0.7308 (mmm-85) REVERT: J 343 GLU cc_start: 0.7001 (tt0) cc_final: 0.6695 (tt0) REVERT: J 344 ASP cc_start: 0.7367 (t70) cc_final: 0.6849 (t0) REVERT: J 349 TYR cc_start: 0.7351 (m-10) cc_final: 0.6906 (m-10) REVERT: J 351 LYS cc_start: 0.8199 (mtmt) cc_final: 0.7739 (mtmm) REVERT: J 372 MET cc_start: 0.8095 (mmm) cc_final: 0.7815 (mmp) REVERT: J 383 LYS cc_start: 0.7949 (mtpp) cc_final: 0.7583 (mtpp) REVERT: J 388 TYR cc_start: 0.8267 (m-80) cc_final: 0.7966 (m-80) REVERT: J 390 ASP cc_start: 0.7149 (m-30) cc_final: 0.6778 (m-30) REVERT: J 391 LEU cc_start: 0.8364 (mt) cc_final: 0.8069 (mp) REVERT: J 411 TYR cc_start: 0.7898 (p90) cc_final: 0.7590 (p90) REVERT: J 418 GLU cc_start: 0.6549 (mp0) cc_final: 0.6251 (mp0) REVERT: J 419 TYR cc_start: 0.7600 (m-80) cc_final: 0.7203 (m-80) REVERT: J 428 LYS cc_start: 0.8112 (tttt) cc_final: 0.7743 (ttmm) REVERT: J 456 ASP cc_start: 0.7199 (m-30) cc_final: 0.6926 (m-30) REVERT: J 474 LYS cc_start: 0.7520 (ptmm) cc_final: 0.7039 (ptmm) REVERT: J 491 ASN cc_start: 0.7799 (t0) cc_final: 0.7271 (t0) REVERT: J 502 GLU cc_start: 0.7417 (tt0) cc_final: 0.7013 (tt0) REVERT: J 555 ARG cc_start: 0.7347 (mtp180) cc_final: 0.7142 (mtp180) REVERT: J 582 LEU cc_start: 0.8477 (mp) cc_final: 0.8257 (mm) REVERT: J 589 GLN cc_start: 0.7271 (mm-40) cc_final: 0.6918 (mt0) REVERT: J 603 GLN cc_start: 0.7629 (mt0) cc_final: 0.7257 (mt0) REVERT: J 635 LEU cc_start: 0.7722 (mm) cc_final: 0.7473 (mm) REVERT: J 667 GLN cc_start: 0.7203 (OUTLIER) cc_final: 0.6999 (mm-40) REVERT: J 740 GLN cc_start: 0.8045 (mt0) cc_final: 0.7690 (mt0) REVERT: J 751 GLU cc_start: 0.7225 (mm-30) cc_final: 0.6655 (tm-30) REVERT: J 767 GLU cc_start: 0.7229 (mm-30) cc_final: 0.7004 (mm-30) REVERT: J 768 ARG cc_start: 0.7778 (ttm110) cc_final: 0.7455 (ttm110) REVERT: J 772 ARG cc_start: 0.8109 (tpp80) cc_final: 0.7820 (mtm-85) REVERT: J 789 THR cc_start: 0.8288 (OUTLIER) cc_final: 0.8029 (p) REVERT: J 818 GLU cc_start: 0.7146 (mp0) cc_final: 0.6531 (mp0) REVERT: J 824 ASN cc_start: 0.7851 (t0) cc_final: 0.7481 (t0) REVERT: J 830 VAL cc_start: 0.8274 (t) cc_final: 0.8025 (p) REVERT: J 836 TYR cc_start: 0.7989 (m-80) cc_final: 0.7719 (m-80) REVERT: J 838 LYS cc_start: 0.8064 (OUTLIER) cc_final: 0.7815 (mtmm) REVERT: J 846 GLU cc_start: 0.7358 (mm-30) cc_final: 0.6593 (mm-30) REVERT: J 898 ASP cc_start: 0.7631 (OUTLIER) cc_final: 0.7402 (t0) REVERT: J 911 LEU cc_start: 0.7777 (tt) cc_final: 0.7524 (tm) REVERT: J 913 ASP cc_start: 0.7004 (m-30) cc_final: 0.6614 (m-30) REVERT: J 916 GLN cc_start: 0.8199 (mm110) cc_final: 0.7924 (mm-40) REVERT: J 925 LEU cc_start: 0.8150 (tt) cc_final: 0.7887 (tm) REVERT: J 933 SER cc_start: 0.8201 (OUTLIER) cc_final: 0.7816 (m) REVERT: J 958 VAL cc_start: 0.8130 (OUTLIER) cc_final: 0.7769 (p) REVERT: J 969 LEU cc_start: 0.8249 (mt) cc_final: 0.8031 (mm) REVERT: J 970 SER cc_start: 0.8403 (m) cc_final: 0.8143 (m) REVERT: J 974 MET cc_start: 0.7009 (ttm) cc_final: 0.6602 (ttm) REVERT: J 1021 LYS cc_start: 0.8004 (mttt) cc_final: 0.7644 (mtmm) REVERT: J 1051 MET cc_start: 0.7292 (mtp) cc_final: 0.6837 (ttm) REVERT: J 1071 LYS cc_start: 0.7737 (mttt) cc_final: 0.7341 (mtpm) REVERT: J 1081 GLU cc_start: 0.7280 (tt0) cc_final: 0.6916 (tm-30) REVERT: J 1082 VAL cc_start: 0.7929 (m) cc_final: 0.7028 (m) REVERT: J 1083 LYS cc_start: 0.7835 (mmtm) cc_final: 0.6350 (mmtm) REVERT: N 74 LYS cc_start: 0.8265 (mmpt) cc_final: 0.8039 (mmmt) REVERT: N 81 LYS cc_start: 0.7921 (ttmt) cc_final: 0.7429 (mtmm) REVERT: N 85 GLN cc_start: 0.7809 (OUTLIER) cc_final: 0.7567 (tt0) REVERT: N 105 ASP cc_start: 0.7058 (m-30) cc_final: 0.6611 (m-30) REVERT: N 142 ASP cc_start: 0.7425 (t0) cc_final: 0.6946 (t0) REVERT: N 222 GLU cc_start: 0.7122 (mt-10) cc_final: 0.6741 (mt-10) REVERT: N 262 TRP cc_start: 0.8054 (p90) cc_final: 0.7696 (p90) REVERT: N 293 ASP cc_start: 0.7510 (t0) cc_final: 0.7252 (m-30) REVERT: N 310 GLU cc_start: 0.6999 (mt-10) cc_final: 0.6743 (mp0) REVERT: N 315 GLN cc_start: 0.7879 (tt0) cc_final: 0.7496 (mt0) REVERT: N 318 ASP cc_start: 0.6986 (m-30) cc_final: 0.6671 (m-30) REVERT: N 331 LYS cc_start: 0.8377 (mttt) cc_final: 0.7956 (mtmm) REVERT: N 343 GLU cc_start: 0.7351 (tt0) cc_final: 0.7132 (tt0) REVERT: N 344 ASP cc_start: 0.7665 (t70) cc_final: 0.7305 (t0) REVERT: N 362 GLU cc_start: 0.7196 (mt-10) cc_final: 0.6710 (mt-10) REVERT: N 381 ASN cc_start: 0.7933 (m-40) cc_final: 0.7692 (m110) REVERT: N 389 GLN cc_start: 0.7308 (tp40) cc_final: 0.7001 (tt0) REVERT: N 401 GLU cc_start: 0.7452 (mp0) cc_final: 0.7211 (mp0) REVERT: N 423 ASN cc_start: 0.7185 (t0) cc_final: 0.6190 (p0) REVERT: N 427 GLN cc_start: 0.8147 (mm110) cc_final: 0.7874 (mm-40) REVERT: N 428 LYS cc_start: 0.8185 (tttt) cc_final: 0.7778 (ttpp) REVERT: N 436 ARG cc_start: 0.7113 (mtp180) cc_final: 0.6813 (mtp180) REVERT: N 462 LYS cc_start: 0.7935 (ttpt) cc_final: 0.7553 (ttpt) REVERT: N 492 ASP cc_start: 0.7030 (p0) cc_final: 0.6753 (p0) REVERT: N 583 SER cc_start: 0.8337 (OUTLIER) cc_final: 0.7993 (p) REVERT: N 591 VAL cc_start: 0.8090 (OUTLIER) cc_final: 0.7866 (t) REVERT: N 597 ASP cc_start: 0.7004 (m-30) cc_final: 0.6743 (t0) REVERT: N 624 ASP cc_start: 0.7929 (m-30) cc_final: 0.7713 (m-30) REVERT: N 643 LYS cc_start: 0.7686 (tttt) cc_final: 0.7450 (tttt) REVERT: N 682 PHE cc_start: 0.8158 (m-80) cc_final: 0.7591 (m-80) REVERT: N 728 LEU cc_start: 0.8296 (tt) cc_final: 0.7995 (tm) REVERT: N 729 GLN cc_start: 0.8492 (tp40) cc_final: 0.8067 (tp-100) REVERT: N 740 GLN cc_start: 0.8017 (mt0) cc_final: 0.7768 (mt0) REVERT: N 742 ILE cc_start: 0.8732 (mt) cc_final: 0.8503 (mm) REVERT: N 750 ARG cc_start: 0.7565 (ttm110) cc_final: 0.7326 (ttm170) REVERT: N 757 THR cc_start: 0.8756 (t) cc_final: 0.8426 (p) REVERT: N 772 ARG cc_start: 0.7776 (mtp180) cc_final: 0.7442 (mtp85) REVERT: N 776 GLN cc_start: 0.8299 (mt0) cc_final: 0.8037 (mt0) REVERT: N 789 THR cc_start: 0.7990 (m) cc_final: 0.7527 (p) REVERT: N 791 LYS cc_start: 0.7919 (mmtp) cc_final: 0.7290 (mmtp) REVERT: N 818 GLU cc_start: 0.7241 (mp0) cc_final: 0.6563 (mp0) REVERT: N 837 TYR cc_start: 0.7807 (m-80) cc_final: 0.7473 (m-80) REVERT: N 845 ARG cc_start: 0.7299 (ttp80) cc_final: 0.6349 (ttp80) REVERT: N 846 GLU cc_start: 0.7065 (mm-30) cc_final: 0.6734 (mm-30) REVERT: N 864 ASN cc_start: 0.7726 (t0) cc_final: 0.7138 (t0) REVERT: N 871 MET cc_start: 0.7846 (mtt) cc_final: 0.7475 (mtt) REVERT: N 873 LYS cc_start: 0.7807 (mtmt) cc_final: 0.7556 (mtpp) REVERT: N 885 TYR cc_start: 0.7817 (t80) cc_final: 0.7115 (t80) REVERT: N 886 GLU cc_start: 0.7280 (tp30) cc_final: 0.6697 (tp30) REVERT: N 913 ASP cc_start: 0.7349 (m-30) cc_final: 0.6992 (m-30) REVERT: N 922 ARG cc_start: 0.6941 (ttm110) cc_final: 0.6466 (ttm110) REVERT: N 929 GLN cc_start: 0.7935 (tp40) cc_final: 0.7613 (tm-30) REVERT: N 930 ILE cc_start: 0.7821 (mt) cc_final: 0.7540 (mm) REVERT: N 935 ASN cc_start: 0.8137 (m-40) cc_final: 0.7823 (m-40) REVERT: N 952 THR cc_start: 0.7612 (t) cc_final: 0.7390 (p) REVERT: N 981 LEU cc_start: 0.7944 (mt) cc_final: 0.7665 (mp) REVERT: N 992 GLN cc_start: 0.7592 (mm110) cc_final: 0.7305 (mp10) REVERT: N 1004 MET cc_start: 0.7995 (tpp) cc_final: 0.7589 (mmm) REVERT: N 1007 SER cc_start: 0.8150 (m) cc_final: 0.7903 (p) REVERT: N 1017 GLU cc_start: 0.7052 (tt0) cc_final: 0.6609 (tm-30) REVERT: N 1039 GLN cc_start: 0.7327 (mm-40) cc_final: 0.6936 (mm-40) REVERT: N 1066 CYS cc_start: 0.7569 (m) cc_final: 0.7189 (t) REVERT: N 1081 GLU cc_start: 0.7305 (tt0) cc_final: 0.6930 (tm-30) REVERT: N 1083 LYS cc_start: 0.7815 (mmtm) cc_final: 0.6662 (mmtm) outliers start: 330 outliers final: 165 residues processed: 1837 average time/residue: 1.4735 time to fit residues: 3529.7301 Evaluate side-chains 1805 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 199 poor density : 1606 time to evaluate : 5.457 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 GLN Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 347 GLN Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 423 ILE Chi-restraints excluded: chain A residue 445 LEU Chi-restraints excluded: chain A residue 516 THR Chi-restraints excluded: chain A residue 546 ASP Chi-restraints excluded: chain A residue 567 SER Chi-restraints excluded: chain A residue 805 THR Chi-restraints excluded: chain A residue 837 VAL Chi-restraints excluded: chain A residue 866 THR Chi-restraints excluded: chain A residue 914 GLU Chi-restraints excluded: chain A residue 933 HIS Chi-restraints excluded: chain A residue 1067 VAL Chi-restraints excluded: chain A residue 1106 LYS Chi-restraints excluded: chain A residue 1163 LEU Chi-restraints excluded: chain A residue 1200 MET Chi-restraints excluded: chain A residue 1217 HIS Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 374 THR Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 127 ASP Chi-restraints excluded: chain E residue 159 LEU Chi-restraints excluded: chain E residue 189 LYS Chi-restraints excluded: chain E residue 284 ILE Chi-restraints excluded: chain E residue 323 ASN Chi-restraints excluded: chain E residue 327 GLU Chi-restraints excluded: chain E residue 330 LEU Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 375 VAL Chi-restraints excluded: chain E residue 393 VAL Chi-restraints excluded: chain E residue 438 VAL Chi-restraints excluded: chain E residue 454 ILE Chi-restraints excluded: chain E residue 568 HIS Chi-restraints excluded: chain E residue 581 SER Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 789 MET Chi-restraints excluded: chain E residue 832 ILE Chi-restraints excluded: chain E residue 852 LYS Chi-restraints excluded: chain E residue 926 VAL Chi-restraints excluded: chain E residue 1106 LYS Chi-restraints excluded: chain E residue 1136 MET Chi-restraints excluded: chain E residue 1145 ILE Chi-restraints excluded: chain E residue 1176 LEU Chi-restraints excluded: chain E residue 1200 MET Chi-restraints excluded: chain G residue 374 THR Chi-restraints excluded: chain M residue 108 THR Chi-restraints excluded: chain M residue 169 VAL Chi-restraints excluded: chain M residue 352 LYS Chi-restraints excluded: chain M residue 375 VAL Chi-restraints excluded: chain M residue 380 VAL Chi-restraints excluded: chain M residue 385 GLN Chi-restraints excluded: chain M residue 412 LEU Chi-restraints excluded: chain M residue 423 ILE Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain M residue 539 ILE Chi-restraints excluded: chain M residue 568 HIS Chi-restraints excluded: chain M residue 920 ILE Chi-restraints excluded: chain M residue 933 HIS Chi-restraints excluded: chain M residue 1200 MET Chi-restraints excluded: chain I residue 36 SER Chi-restraints excluded: chain I residue 57 LEU Chi-restraints excluded: chain I residue 69 GLU Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 200 SER Chi-restraints excluded: chain I residue 336 ILE Chi-restraints excluded: chain I residue 351 TYR Chi-restraints excluded: chain I residue 368 LEU Chi-restraints excluded: chain I residue 440 VAL Chi-restraints excluded: chain I residue 445 LEU Chi-restraints excluded: chain I residue 463 GLU Chi-restraints excluded: chain I residue 539 ILE Chi-restraints excluded: chain I residue 547 LEU Chi-restraints excluded: chain I residue 551 CYS Chi-restraints excluded: chain I residue 562 ILE Chi-restraints excluded: chain I residue 785 MET Chi-restraints excluded: chain I residue 812 GLU Chi-restraints excluded: chain I residue 832 ILE Chi-restraints excluded: chain I residue 947 MET Chi-restraints excluded: chain I residue 1078 VAL Chi-restraints excluded: chain I residue 1136 MET Chi-restraints excluded: chain I residue 1145 ILE Chi-restraints excluded: chain I residue 1175 MET Chi-restraints excluded: chain I residue 1200 MET Chi-restraints excluded: chain K residue 374 THR Chi-restraints excluded: chain B residue 88 LEU Chi-restraints excluded: chain B residue 105 ASP Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain B residue 227 TYR Chi-restraints excluded: chain B residue 307 LEU Chi-restraints excluded: chain B residue 355 ILE Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 467 VAL Chi-restraints excluded: chain B residue 505 ARG Chi-restraints excluded: chain B residue 523 VAL Chi-restraints excluded: chain B residue 581 ASP Chi-restraints excluded: chain B residue 626 ILE Chi-restraints excluded: chain B residue 630 ARG Chi-restraints excluded: chain B residue 643 LYS Chi-restraints excluded: chain B residue 645 ILE Chi-restraints excluded: chain B residue 782 VAL Chi-restraints excluded: chain B residue 810 VAL Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain B residue 867 LEU Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 951 ARG Chi-restraints excluded: chain B residue 973 THR Chi-restraints excluded: chain B residue 998 ILE Chi-restraints excluded: chain B residue 1092 ILE Chi-restraints excluded: chain F residue 44 THR Chi-restraints excluded: chain F residue 88 LEU Chi-restraints excluded: chain F residue 104 ILE Chi-restraints excluded: chain F residue 105 ASP Chi-restraints excluded: chain F residue 146 THR Chi-restraints excluded: chain F residue 160 GLU Chi-restraints excluded: chain F residue 225 SER Chi-restraints excluded: chain F residue 227 TYR Chi-restraints excluded: chain F residue 234 LEU Chi-restraints excluded: chain F residue 269 LEU Chi-restraints excluded: chain F residue 283 LEU Chi-restraints excluded: chain F residue 307 LEU Chi-restraints excluded: chain F residue 340 THR Chi-restraints excluded: chain F residue 341 SER Chi-restraints excluded: chain F residue 415 ASP Chi-restraints excluded: chain F residue 433 ASN Chi-restraints excluded: chain F residue 440 LEU Chi-restraints excluded: chain F residue 505 ARG Chi-restraints excluded: chain F residue 567 ARG Chi-restraints excluded: chain F residue 594 LEU Chi-restraints excluded: chain F residue 635 LEU Chi-restraints excluded: chain F residue 637 MET Chi-restraints excluded: chain F residue 757 THR Chi-restraints excluded: chain F residue 789 THR Chi-restraints excluded: chain F residue 804 LEU Chi-restraints excluded: chain F residue 853 LEU Chi-restraints excluded: chain F residue 872 LEU Chi-restraints excluded: chain F residue 888 GLN Chi-restraints excluded: chain F residue 930 ILE Chi-restraints excluded: chain F residue 939 THR Chi-restraints excluded: chain F residue 956 ILE Chi-restraints excluded: chain F residue 992 GLN Chi-restraints excluded: chain F residue 1022 VAL Chi-restraints excluded: chain F residue 1041 ARG Chi-restraints excluded: chain F residue 1052 THR Chi-restraints excluded: chain F residue 1067 SER Chi-restraints excluded: chain J residue 56 VAL Chi-restraints excluded: chain J residue 85 GLN Chi-restraints excluded: chain J residue 152 VAL Chi-restraints excluded: chain J residue 188 SER Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 227 TYR Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 270 ASP Chi-restraints excluded: chain J residue 273 ASN Chi-restraints excluded: chain J residue 310 GLU Chi-restraints excluded: chain J residue 395 VAL Chi-restraints excluded: chain J residue 460 SER Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain J residue 583 SER Chi-restraints excluded: chain J residue 667 GLN Chi-restraints excluded: chain J residue 761 THR Chi-restraints excluded: chain J residue 782 VAL Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 802 THR Chi-restraints excluded: chain J residue 838 LYS Chi-restraints excluded: chain J residue 845 ARG Chi-restraints excluded: chain J residue 898 ASP Chi-restraints excluded: chain J residue 933 SER Chi-restraints excluded: chain J residue 958 VAL Chi-restraints excluded: chain J residue 977 MET Chi-restraints excluded: chain J residue 1005 VAL Chi-restraints excluded: chain J residue 1008 ILE Chi-restraints excluded: chain J residue 1017 GLU Chi-restraints excluded: chain J residue 1067 SER Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain N residue 85 GLN Chi-restraints excluded: chain N residue 225 SER Chi-restraints excluded: chain N residue 227 TYR Chi-restraints excluded: chain N residue 432 SER Chi-restraints excluded: chain N residue 460 SER Chi-restraints excluded: chain N residue 467 VAL Chi-restraints excluded: chain N residue 505 ARG Chi-restraints excluded: chain N residue 523 VAL Chi-restraints excluded: chain N residue 583 SER Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 593 LEU Chi-restraints excluded: chain N residue 623 GLU Chi-restraints excluded: chain N residue 649 VAL Chi-restraints excluded: chain N residue 656 LEU Chi-restraints excluded: chain N residue 660 ILE Chi-restraints excluded: chain N residue 664 VAL Chi-restraints excluded: chain N residue 782 VAL Chi-restraints excluded: chain N residue 888 GLN Chi-restraints excluded: chain N residue 897 LEU Chi-restraints excluded: chain N residue 977 MET Chi-restraints excluded: chain N residue 998 ILE Chi-restraints excluded: chain N residue 1092 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 265 optimal weight: 8.9990 chunk 710 optimal weight: 0.9990 chunk 155 optimal weight: 0.5980 chunk 463 optimal weight: 0.5980 chunk 194 optimal weight: 9.9990 chunk 789 optimal weight: 0.7980 chunk 655 optimal weight: 0.6980 chunk 365 optimal weight: 0.0270 chunk 65 optimal weight: 0.8980 chunk 261 optimal weight: 0.9990 chunk 414 optimal weight: 0.9980 overall best weight: 0.5438 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 129 GLN ** A 191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 243 ASN A 388 HIS ** A 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 615 HIS A 933 HIS ** E 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 236 GLN ** E 501 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 878 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 191 ASN M 489 ASN ** M 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 933 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 64 ASN I 288 GLN I 501 HIS I 527 GLN I 536 ASN ** I 933 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1073 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 486 GLN B 612 HIS B 809 GLN B 824 ASN B 863 ASN B 916 GLN B 947 GLN B 954 ASN F 85 GLN ** F 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 257 ASN ** F 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 544 ASN F 603 GLN F 612 HIS F 754 ASN F 840 ASN ** F 842 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 856 HIS F 962 HIS ** F1013 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1019 GLN J 433 ASN ** J 491 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 544 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 824 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 926 ASN ** N 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 229 ASN ** N 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 257 ASN N 491 ASN ** N 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 856 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 901 GLN N 947 GLN N 966 GLN Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6510 moved from start: 0.4128 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 67284 Z= 0.236 Angle : 0.621 15.400 91140 Z= 0.314 Chirality : 0.043 0.269 10172 Planarity : 0.005 0.073 11688 Dihedral : 6.217 131.959 9069 Min Nonbonded Distance : 2.342 Molprobity Statistics. All-atom Clashscore : 12.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.11 % Favored : 96.89 % Rotamer: Outliers : 4.09 % Allowed : 25.55 % Favored : 70.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.70 % Cis-general : 0.00 % Twisted Proline : 0.26 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.30 (0.09), residues: 8108 helix: 0.87 (0.08), residues: 4156 sheet: -1.16 (0.27), residues: 288 loop : -0.38 (0.10), residues: 3664 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP N 262 HIS 0.013 0.001 HIS B 51 PHE 0.028 0.002 PHE I 296 TYR 0.028 0.001 TYR I 301 ARG 0.021 0.001 ARG I 248 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1952 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 296 poor density : 1656 time to evaluate : 5.511 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 10 ARG cc_start: 0.7298 (mtp-110) cc_final: 0.7054 (mtp-110) REVERT: A 14 TYR cc_start: 0.8395 (m-80) cc_final: 0.8133 (m-80) REVERT: A 39 GLN cc_start: 0.7952 (OUTLIER) cc_final: 0.7521 (mp10) REVERT: A 66 ASP cc_start: 0.6947 (m-30) cc_final: 0.6717 (m-30) REVERT: A 67 ARG cc_start: 0.7041 (mtt180) cc_final: 0.6765 (mtt180) REVERT: A 133 LEU cc_start: 0.8208 (OUTLIER) cc_final: 0.7987 (tp) REVERT: A 282 GLU cc_start: 0.7573 (mm-30) cc_final: 0.7022 (mm-30) REVERT: A 286 LYS cc_start: 0.8013 (mttp) cc_final: 0.7675 (mttt) REVERT: A 352 LYS cc_start: 0.7767 (tppp) cc_final: 0.7525 (tppp) REVERT: A 477 ARG cc_start: 0.7435 (mtm180) cc_final: 0.6775 (mtp180) REVERT: A 481 HIS cc_start: 0.8030 (m-70) cc_final: 0.7582 (m-70) REVERT: A 491 ARG cc_start: 0.8069 (mmm160) cc_final: 0.7802 (mmm160) REVERT: A 873 TYR cc_start: 0.6579 (t80) cc_final: 0.6165 (t80) REVERT: A 912 PHE cc_start: 0.8160 (m-80) cc_final: 0.7777 (m-80) REVERT: A 914 GLU cc_start: 0.5568 (OUTLIER) cc_final: 0.5226 (pm20) REVERT: A 1100 MET cc_start: 0.6111 (mtm) cc_final: 0.5779 (mtm) REVERT: A 1106 LYS cc_start: 0.5064 (OUTLIER) cc_final: 0.4862 (tmtp) REVERT: E 10 ARG cc_start: 0.7593 (mtp-110) cc_final: 0.7173 (mtp-110) REVERT: E 93 ILE cc_start: 0.8723 (OUTLIER) cc_final: 0.8484 (mt) REVERT: E 189 LYS cc_start: 0.8224 (OUTLIER) cc_final: 0.8014 (ptpt) REVERT: E 233 ASP cc_start: 0.7694 (m-30) cc_final: 0.7481 (m-30) REVERT: E 250 SER cc_start: 0.7879 (p) cc_final: 0.7608 (p) REVERT: E 277 GLU cc_start: 0.7634 (tp30) cc_final: 0.7311 (tp30) REVERT: E 322 GLU cc_start: 0.7462 (tm-30) cc_final: 0.7255 (tm-30) REVERT: E 323 ASN cc_start: 0.7530 (OUTLIER) cc_final: 0.6955 (m110) REVERT: E 502 MET cc_start: 0.7934 (mmm) cc_final: 0.7708 (mmm) REVERT: E 518 PHE cc_start: 0.8043 (m-80) cc_final: 0.7772 (m-80) REVERT: E 542 MET cc_start: 0.6463 (mtm) cc_final: 0.6139 (mtm) REVERT: E 546 ASP cc_start: 0.7384 (m-30) cc_final: 0.7091 (m-30) REVERT: E 607 PHE cc_start: 0.7584 (m-80) cc_final: 0.6878 (m-80) REVERT: E 1100 MET cc_start: 0.0332 (ttm) cc_final: 0.0105 (ttm) REVERT: E 1187 LEU cc_start: 0.6672 (OUTLIER) cc_final: 0.6428 (mp) REVERT: G 374 THR cc_start: 0.2712 (OUTLIER) cc_final: 0.2356 (t) REVERT: M 70 ASP cc_start: 0.7792 (m-30) cc_final: 0.7528 (m-30) REVERT: M 85 MET cc_start: 0.8399 (mmm) cc_final: 0.6936 (mmm) REVERT: M 358 VAL cc_start: 0.5431 (m) cc_final: 0.4452 (t) REVERT: M 481 HIS cc_start: 0.7383 (m-70) cc_final: 0.6869 (m90) REVERT: M 539 ILE cc_start: 0.8780 (OUTLIER) cc_final: 0.8569 (mp) REVERT: M 553 ARG cc_start: 0.7794 (mmt90) cc_final: 0.7574 (mmm160) REVERT: M 598 ARG cc_start: 0.6280 (mmm-85) cc_final: 0.6072 (tmm-80) REVERT: M 1100 MET cc_start: -0.2580 (mtm) cc_final: -0.2906 (mtm) REVERT: I 57 LEU cc_start: 0.8561 (OUTLIER) cc_final: 0.8318 (tp) REVERT: I 85 MET cc_start: 0.8245 (mmm) cc_final: 0.8023 (mmt) REVERT: I 86 ARG cc_start: 0.7725 (mmm160) cc_final: 0.5323 (mmt180) REVERT: I 113 HIS cc_start: 0.7880 (m90) cc_final: 0.7419 (m90) REVERT: I 127 ASP cc_start: 0.7336 (m-30) cc_final: 0.6547 (m-30) REVERT: I 234 GLU cc_start: 0.7488 (mp0) cc_final: 0.7063 (mp0) REVERT: I 239 GLN cc_start: 0.7534 (tp40) cc_final: 0.7138 (tp-100) REVERT: I 347 GLN cc_start: 0.7573 (tm-30) cc_final: 0.7276 (tm-30) REVERT: I 378 ASP cc_start: 0.6625 (p0) cc_final: 0.6344 (p0) REVERT: I 502 MET cc_start: 0.6030 (OUTLIER) cc_final: 0.5774 (mpp) REVERT: I 812 GLU cc_start: -0.1986 (OUTLIER) cc_final: -0.2989 (pp20) REVERT: B 47 ASP cc_start: 0.7276 (m-30) cc_final: 0.6953 (m-30) REVERT: B 54 ARG cc_start: 0.7439 (OUTLIER) cc_final: 0.7103 (mtp85) REVERT: B 62 LEU cc_start: 0.8496 (tp) cc_final: 0.8294 (tt) REVERT: B 83 LYS cc_start: 0.8245 (mtmm) cc_final: 0.7960 (mtmt) REVERT: B 122 MET cc_start: 0.8160 (mmm) cc_final: 0.7283 (mmt) REVERT: B 140 LYS cc_start: 0.7957 (OUTLIER) cc_final: 0.7687 (mtpt) REVERT: B 141 GLN cc_start: 0.7595 (mm-40) cc_final: 0.7378 (mm110) REVERT: B 142 ASP cc_start: 0.7661 (t0) cc_final: 0.7289 (t0) REVERT: B 160 GLU cc_start: 0.7560 (mt-10) cc_final: 0.7195 (mt-10) REVERT: B 165 GLU cc_start: 0.7494 (mp0) cc_final: 0.7074 (mp0) REVERT: B 197 ASP cc_start: 0.7172 (m-30) cc_final: 0.6911 (m-30) REVERT: B 222 GLU cc_start: 0.7673 (mt-10) cc_final: 0.7088 (mt-10) REVERT: B 281 SER cc_start: 0.8125 (m) cc_final: 0.7861 (t) REVERT: B 334 LEU cc_start: 0.8611 (OUTLIER) cc_final: 0.8344 (mp) REVERT: B 349 TYR cc_start: 0.7090 (m-10) cc_final: 0.6578 (m-10) REVERT: B 351 LYS cc_start: 0.7979 (mtmt) cc_final: 0.7553 (mtmt) REVERT: B 355 ILE cc_start: 0.8430 (OUTLIER) cc_final: 0.8151 (mm) REVERT: B 379 ARG cc_start: 0.7678 (ttm110) cc_final: 0.7266 (mtp85) REVERT: B 401 GLU cc_start: 0.7603 (mt-10) cc_final: 0.7398 (mp0) REVERT: B 418 GLU cc_start: 0.6960 (pm20) cc_final: 0.6746 (mp0) REVERT: B 439 LYS cc_start: 0.7221 (mmpt) cc_final: 0.6667 (mmtm) REVERT: B 463 ASP cc_start: 0.7710 (m-30) cc_final: 0.7464 (m-30) REVERT: B 465 ASP cc_start: 0.7592 (t0) cc_final: 0.7133 (t0) REVERT: B 473 LEU cc_start: 0.7734 (tp) cc_final: 0.7417 (tp) REVERT: B 507 GLN cc_start: 0.7188 (tt0) cc_final: 0.6942 (tt0) REVERT: B 527 GLN cc_start: 0.7961 (mt0) cc_final: 0.7722 (mt0) REVERT: B 571 LYS cc_start: 0.7669 (mttp) cc_final: 0.7318 (mttp) REVERT: B 596 ASP cc_start: 0.7455 (m-30) cc_final: 0.7253 (m-30) REVERT: B 635 LEU cc_start: 0.7933 (tp) cc_final: 0.7586 (mm) REVERT: B 643 LYS cc_start: 0.8024 (OUTLIER) cc_final: 0.7633 (ttmm) REVERT: B 669 ASP cc_start: 0.7153 (t0) cc_final: 0.6593 (t0) REVERT: B 715 ASN cc_start: 0.7361 (t0) cc_final: 0.6376 (t0) REVERT: B 718 GLU cc_start: 0.7810 (pt0) cc_final: 0.7222 (pp20) REVERT: B 742 ILE cc_start: 0.8450 (mt) cc_final: 0.8206 (mp) REVERT: B 777 LYS cc_start: 0.8165 (mtmm) cc_final: 0.7868 (mtpm) REVERT: B 780 LEU cc_start: 0.7988 (tp) cc_final: 0.7710 (tt) REVERT: B 789 THR cc_start: 0.8173 (m) cc_final: 0.7752 (p) REVERT: B 820 GLU cc_start: 0.7389 (OUTLIER) cc_final: 0.7056 (mp0) REVERT: B 821 VAL cc_start: 0.8709 (t) cc_final: 0.8386 (p) REVERT: B 852 GLU cc_start: 0.7820 (tt0) cc_final: 0.7460 (tt0) REVERT: B 864 ASN cc_start: 0.7807 (t0) cc_final: 0.7362 (t0) REVERT: B 885 TYR cc_start: 0.7557 (t80) cc_final: 0.7260 (t80) REVERT: B 900 TYR cc_start: 0.7775 (m-80) cc_final: 0.6505 (m-80) REVERT: B 913 ASP cc_start: 0.7191 (m-30) cc_final: 0.6833 (m-30) REVERT: B 915 LEU cc_start: 0.7631 (OUTLIER) cc_final: 0.7389 (mt) REVERT: B 925 LEU cc_start: 0.7754 (tp) cc_final: 0.7129 (tm) REVERT: B 970 SER cc_start: 0.8147 (m) cc_final: 0.7742 (m) REVERT: B 971 ASP cc_start: 0.7431 (m-30) cc_final: 0.7094 (m-30) REVERT: B 995 TYR cc_start: 0.8170 (t80) cc_final: 0.7891 (t80) REVERT: B 1004 MET cc_start: 0.8136 (mmp) cc_final: 0.7883 (tpp) REVERT: B 1029 LYS cc_start: 0.7673 (tttt) cc_final: 0.7449 (tttt) REVERT: B 1030 GLU cc_start: 0.7256 (tt0) cc_final: 0.6975 (tt0) REVERT: B 1051 MET cc_start: 0.7600 (mtp) cc_final: 0.7281 (mtm) REVERT: B 1081 GLU cc_start: 0.7253 (tt0) cc_final: 0.6868 (tt0) REVERT: F 74 LYS cc_start: 0.8146 (mmtm) cc_final: 0.7836 (mttt) REVERT: F 81 LYS cc_start: 0.8234 (ttmt) cc_final: 0.7835 (ttpp) REVERT: F 138 GLN cc_start: 0.7545 (mt0) cc_final: 0.7290 (mt0) REVERT: F 140 LYS cc_start: 0.7853 (OUTLIER) cc_final: 0.7561 (mtmm) REVERT: F 142 ASP cc_start: 0.7066 (t0) cc_final: 0.6846 (t0) REVERT: F 152 VAL cc_start: 0.8398 (t) cc_final: 0.8103 (m) REVERT: F 161 LEU cc_start: 0.8015 (tp) cc_final: 0.7696 (tt) REVERT: F 162 LEU cc_start: 0.7803 (mt) cc_final: 0.7564 (mp) REVERT: F 166 GLU cc_start: 0.7464 (mt-10) cc_final: 0.7177 (mt-10) REVERT: F 282 LEU cc_start: 0.7590 (tp) cc_final: 0.7307 (tt) REVERT: F 286 GLU cc_start: 0.7229 (tm-30) cc_final: 0.6850 (tp30) REVERT: F 327 LYS cc_start: 0.8014 (ttmt) cc_final: 0.7702 (ttpt) REVERT: F 338 TYR cc_start: 0.7596 (t80) cc_final: 0.7252 (t80) REVERT: F 362 GLU cc_start: 0.7649 (mp0) cc_final: 0.7427 (mp0) REVERT: F 375 ASP cc_start: 0.7423 (t70) cc_final: 0.7126 (t0) REVERT: F 411 TYR cc_start: 0.8249 (p90) cc_final: 0.7948 (p90) REVERT: F 417 VAL cc_start: 0.7638 (OUTLIER) cc_final: 0.7437 (t) REVERT: F 423 ASN cc_start: 0.7655 (t0) cc_final: 0.7070 (t0) REVERT: F 428 LYS cc_start: 0.8348 (tttt) cc_final: 0.7793 (ttpp) REVERT: F 433 ASN cc_start: 0.7478 (OUTLIER) cc_final: 0.7071 (p0) REVERT: F 437 ASP cc_start: 0.7137 (m-30) cc_final: 0.6862 (m-30) REVERT: F 440 LEU cc_start: 0.8344 (OUTLIER) cc_final: 0.8099 (mp) REVERT: F 491 ASN cc_start: 0.7836 (t0) cc_final: 0.7025 (t0) REVERT: F 513 TYR cc_start: 0.7916 (m-80) cc_final: 0.7484 (m-80) REVERT: F 521 GLN cc_start: 0.7902 (tt0) cc_final: 0.7646 (tt0) REVERT: F 527 GLN cc_start: 0.7786 (mt0) cc_final: 0.7532 (mt0) REVERT: F 544 ASN cc_start: 0.7753 (t0) cc_final: 0.7546 (t0) REVERT: F 589 GLN cc_start: 0.7150 (mp10) cc_final: 0.6782 (mt0) REVERT: F 635 LEU cc_start: 0.7872 (OUTLIER) cc_final: 0.7668 (mp) REVERT: F 642 LYS cc_start: 0.7470 (tttt) cc_final: 0.7173 (ttpp) REVERT: F 684 SER cc_start: 0.8320 (p) cc_final: 0.7973 (m) REVERT: F 687 GLU cc_start: 0.6781 (tt0) cc_final: 0.6370 (tt0) REVERT: F 761 THR cc_start: 0.7561 (p) cc_final: 0.7226 (t) REVERT: F 767 GLU cc_start: 0.7495 (mm-30) cc_final: 0.7145 (mm-30) REVERT: F 790 GLN cc_start: 0.7951 (mt0) cc_final: 0.7431 (mm-40) REVERT: F 835 ILE cc_start: 0.7917 (tt) cc_final: 0.7604 (tt) REVERT: F 845 ARG cc_start: 0.7294 (ttp-110) cc_final: 0.6920 (ptm-80) REVERT: F 846 GLU cc_start: 0.7203 (mm-30) cc_final: 0.6688 (mm-30) REVERT: F 881 HIS cc_start: 0.7838 (t70) cc_final: 0.7294 (t70) REVERT: F 883 MET cc_start: 0.7597 (mtt) cc_final: 0.7234 (mtm) REVERT: F 885 TYR cc_start: 0.7426 (t80) cc_final: 0.6530 (t80) REVERT: F 898 ASP cc_start: 0.7469 (t0) cc_final: 0.6948 (t0) REVERT: F 914 ILE cc_start: 0.7599 (pt) cc_final: 0.7336 (mt) REVERT: F 929 GLN cc_start: 0.7123 (tt0) cc_final: 0.6748 (tt0) REVERT: F 944 ARG cc_start: 0.7843 (mtt90) cc_final: 0.7568 (mtt-85) REVERT: F 951 ARG cc_start: 0.7919 (OUTLIER) cc_final: 0.7590 (mmm-85) REVERT: F 975 TYR cc_start: 0.7594 (m-80) cc_final: 0.7119 (m-80) REVERT: F 977 MET cc_start: 0.7270 (tpp) cc_final: 0.6905 (tpp) REVERT: F 991 ASP cc_start: 0.7111 (m-30) cc_final: 0.6888 (p0) REVERT: F 992 GLN cc_start: 0.7591 (OUTLIER) cc_final: 0.7102 (mp10) REVERT: F 994 GLN cc_start: 0.7961 (pt0) cc_final: 0.7376 (mt0) REVERT: F 1007 SER cc_start: 0.7526 (t) cc_final: 0.7285 (t) REVERT: F 1011 GLU cc_start: 0.7290 (tt0) cc_final: 0.6992 (tt0) REVERT: F 1063 ARG cc_start: 0.7372 (mmm-85) cc_final: 0.7127 (mmm-85) REVERT: F 1083 LYS cc_start: 0.7746 (mmtm) cc_final: 0.7140 (mmtm) REVERT: J 65 SER cc_start: 0.8183 (t) cc_final: 0.7886 (p) REVERT: J 74 LYS cc_start: 0.8058 (mmtp) cc_final: 0.7771 (mmmt) REVERT: J 80 GLN cc_start: 0.7534 (mt0) cc_final: 0.6940 (mt0) REVERT: J 85 GLN cc_start: 0.7391 (OUTLIER) cc_final: 0.7133 (tt0) REVERT: J 159 ASP cc_start: 0.7540 (m-30) cc_final: 0.7237 (m-30) REVERT: J 223 ARG cc_start: 0.8003 (mmt90) cc_final: 0.7442 (mtt-85) REVERT: J 229 ASN cc_start: 0.7868 (m110) cc_final: 0.7648 (m110) REVERT: J 241 LEU cc_start: 0.8316 (mt) cc_final: 0.8086 (mm) REVERT: J 274 ARG cc_start: 0.7265 (mmt90) cc_final: 0.7002 (mmt90) REVERT: J 297 LEU cc_start: 0.8250 (mt) cc_final: 0.7951 (mm) REVERT: J 309 ASP cc_start: 0.7026 (t0) cc_final: 0.6753 (t0) REVERT: J 339 ARG cc_start: 0.7500 (mmt-90) cc_final: 0.7291 (mmm-85) REVERT: J 343 GLU cc_start: 0.6987 (tt0) cc_final: 0.6685 (tt0) REVERT: J 344 ASP cc_start: 0.7416 (t70) cc_final: 0.6852 (t0) REVERT: J 349 TYR cc_start: 0.7356 (m-10) cc_final: 0.6868 (m-10) REVERT: J 351 LYS cc_start: 0.8165 (mtmt) cc_final: 0.7687 (mtmm) REVERT: J 372 MET cc_start: 0.8100 (mmm) cc_final: 0.7842 (mmp) REVERT: J 383 LYS cc_start: 0.7897 (mtpp) cc_final: 0.7523 (mtpp) REVERT: J 388 TYR cc_start: 0.8250 (m-80) cc_final: 0.7884 (m-80) REVERT: J 390 ASP cc_start: 0.7196 (m-30) cc_final: 0.6810 (m-30) REVERT: J 391 LEU cc_start: 0.8359 (mt) cc_final: 0.8061 (mp) REVERT: J 411 TYR cc_start: 0.7864 (p90) cc_final: 0.7547 (p90) REVERT: J 419 TYR cc_start: 0.7511 (m-80) cc_final: 0.7188 (m-80) REVERT: J 428 LYS cc_start: 0.8121 (tttt) cc_final: 0.7785 (ttmm) REVERT: J 456 ASP cc_start: 0.7173 (m-30) cc_final: 0.6891 (m-30) REVERT: J 474 LYS cc_start: 0.7508 (ptmm) cc_final: 0.7031 (ptmm) REVERT: J 491 ASN cc_start: 0.7772 (t0) cc_final: 0.7315 (t0) REVERT: J 502 GLU cc_start: 0.7386 (tt0) cc_final: 0.6931 (tt0) REVERT: J 555 ARG cc_start: 0.7293 (mtp180) cc_final: 0.6993 (mtp180) REVERT: J 582 LEU cc_start: 0.8469 (mp) cc_final: 0.8258 (mm) REVERT: J 589 GLN cc_start: 0.7289 (mm-40) cc_final: 0.6929 (mt0) REVERT: J 603 GLN cc_start: 0.7606 (mt0) cc_final: 0.7208 (mt0) REVERT: J 614 ARG cc_start: 0.8023 (mtt-85) cc_final: 0.7725 (mtt-85) REVERT: J 635 LEU cc_start: 0.7702 (mm) cc_final: 0.7444 (mm) REVERT: J 667 GLN cc_start: 0.7047 (mt0) cc_final: 0.6828 (OUTLIER) REVERT: J 740 GLN cc_start: 0.8022 (mt0) cc_final: 0.7638 (mt0) REVERT: J 751 GLU cc_start: 0.7403 (mm-30) cc_final: 0.6668 (tm-30) REVERT: J 767 GLU cc_start: 0.7248 (mm-30) cc_final: 0.7006 (mm-30) REVERT: J 768 ARG cc_start: 0.7769 (ttm110) cc_final: 0.7458 (ttm110) REVERT: J 772 ARG cc_start: 0.8091 (tpp80) cc_final: 0.7885 (mtm-85) REVERT: J 777 LYS cc_start: 0.7986 (mttm) cc_final: 0.7741 (mttm) REVERT: J 789 THR cc_start: 0.8284 (OUTLIER) cc_final: 0.8017 (p) REVERT: J 818 GLU cc_start: 0.7173 (mp0) cc_final: 0.6553 (mp0) REVERT: J 824 ASN cc_start: 0.7790 (t0) cc_final: 0.7457 (t0) REVERT: J 830 VAL cc_start: 0.8275 (t) cc_final: 0.8033 (p) REVERT: J 838 LYS cc_start: 0.8056 (OUTLIER) cc_final: 0.7792 (mtmm) REVERT: J 846 GLU cc_start: 0.7332 (mm-30) cc_final: 0.6559 (mm-30) REVERT: J 886 GLU cc_start: 0.7276 (tp30) cc_final: 0.6878 (tp30) REVERT: J 898 ASP cc_start: 0.7683 (OUTLIER) cc_final: 0.7443 (t0) REVERT: J 911 LEU cc_start: 0.7800 (tt) cc_final: 0.7551 (tm) REVERT: J 913 ASP cc_start: 0.6999 (m-30) cc_final: 0.6632 (m-30) REVERT: J 916 GLN cc_start: 0.8182 (mm110) cc_final: 0.7930 (mm-40) REVERT: J 925 LEU cc_start: 0.8118 (tt) cc_final: 0.7862 (tm) REVERT: J 933 SER cc_start: 0.8168 (OUTLIER) cc_final: 0.7799 (m) REVERT: J 958 VAL cc_start: 0.8110 (OUTLIER) cc_final: 0.7718 (p) REVERT: J 969 LEU cc_start: 0.8236 (mt) cc_final: 0.8011 (mm) REVERT: J 970 SER cc_start: 0.8347 (m) cc_final: 0.8070 (m) REVERT: J 974 MET cc_start: 0.7006 (ttm) cc_final: 0.6742 (ttm) REVERT: J 1021 LYS cc_start: 0.8008 (mttt) cc_final: 0.7649 (mtmm) REVERT: J 1051 MET cc_start: 0.7306 (mtp) cc_final: 0.6881 (ttm) REVERT: J 1071 LYS cc_start: 0.7733 (mttt) cc_final: 0.7309 (mtpm) REVERT: J 1079 GLU cc_start: 0.7209 (tt0) cc_final: 0.6963 (tt0) REVERT: J 1081 GLU cc_start: 0.7295 (tt0) cc_final: 0.7040 (tm-30) REVERT: J 1082 VAL cc_start: 0.7960 (m) cc_final: 0.6983 (m) REVERT: J 1083 LYS cc_start: 0.7838 (mmtm) cc_final: 0.6557 (mmtm) REVERT: N 74 LYS cc_start: 0.8284 (mmpt) cc_final: 0.8038 (mmmt) REVERT: N 81 LYS cc_start: 0.7909 (ttmt) cc_final: 0.7419 (mtmm) REVERT: N 85 GLN cc_start: 0.7761 (OUTLIER) cc_final: 0.7507 (tt0) REVERT: N 104 ILE cc_start: 0.8075 (mt) cc_final: 0.7727 (tt) REVERT: N 107 ASP cc_start: 0.7424 (p0) cc_final: 0.6912 (p0) REVERT: N 142 ASP cc_start: 0.7410 (t0) cc_final: 0.7061 (OUTLIER) REVERT: N 165 GLU cc_start: 0.7051 (mm-30) cc_final: 0.6837 (mp0) REVERT: N 222 GLU cc_start: 0.7088 (mt-10) cc_final: 0.6710 (mt-10) REVERT: N 257 ASN cc_start: 0.8368 (OUTLIER) cc_final: 0.8030 (p0) REVERT: N 288 ARG cc_start: 0.7730 (mtm-85) cc_final: 0.7506 (mtm180) REVERT: N 293 ASP cc_start: 0.7485 (t0) cc_final: 0.7242 (m-30) REVERT: N 315 GLN cc_start: 0.7882 (tt0) cc_final: 0.7546 (mt0) REVERT: N 318 ASP cc_start: 0.6977 (m-30) cc_final: 0.6723 (m-30) REVERT: N 331 LYS cc_start: 0.8377 (mttt) cc_final: 0.7943 (mtmm) REVERT: N 343 GLU cc_start: 0.7346 (tt0) cc_final: 0.7092 (tt0) REVERT: N 344 ASP cc_start: 0.7637 (t70) cc_final: 0.7236 (t0) REVERT: N 350 TYR cc_start: 0.7739 (m-10) cc_final: 0.7508 (m-10) REVERT: N 355 ILE cc_start: 0.8319 (mp) cc_final: 0.8095 (mt) REVERT: N 362 GLU cc_start: 0.7258 (OUTLIER) cc_final: 0.6742 (mt-10) REVERT: N 381 ASN cc_start: 0.7949 (m-40) cc_final: 0.7596 (t0) REVERT: N 389 GLN cc_start: 0.7286 (tp40) cc_final: 0.7024 (tt0) REVERT: N 423 ASN cc_start: 0.7197 (t0) cc_final: 0.6199 (p0) REVERT: N 427 GLN cc_start: 0.8098 (mm110) cc_final: 0.7850 (mm-40) REVERT: N 428 LYS cc_start: 0.8169 (tttt) cc_final: 0.7749 (ttpp) REVERT: N 436 ARG cc_start: 0.7002 (mtp180) cc_final: 0.6706 (mtp180) REVERT: N 462 LYS cc_start: 0.7912 (ttpt) cc_final: 0.7536 (ttpt) REVERT: N 492 ASP cc_start: 0.6898 (p0) cc_final: 0.6637 (p0) REVERT: N 506 LEU cc_start: 0.7578 (tm) cc_final: 0.7357 (tm) REVERT: N 583 SER cc_start: 0.8383 (OUTLIER) cc_final: 0.7978 (p) REVERT: N 591 VAL cc_start: 0.8139 (OUTLIER) cc_final: 0.7881 (t) REVERT: N 597 ASP cc_start: 0.6914 (m-30) cc_final: 0.6673 (t0) REVERT: N 631 PHE cc_start: 0.8053 (t80) cc_final: 0.7574 (t80) REVERT: N 635 LEU cc_start: 0.8458 (OUTLIER) cc_final: 0.8008 (mm) REVERT: N 637 MET cc_start: 0.7933 (tmm) cc_final: 0.7626 (OUTLIER) REVERT: N 643 LYS cc_start: 0.7687 (tttt) cc_final: 0.7459 (tttt) REVERT: N 666 GLU cc_start: 0.6780 (tt0) cc_final: 0.6524 (tt0) REVERT: N 682 PHE cc_start: 0.8139 (m-80) cc_final: 0.7571 (m-80) REVERT: N 729 GLN cc_start: 0.8557 (tp40) cc_final: 0.8040 (tp40) REVERT: N 740 GLN cc_start: 0.8011 (mt0) cc_final: 0.7383 (mt0) REVERT: N 742 ILE cc_start: 0.8728 (mt) cc_final: 0.8524 (mm) REVERT: N 746 ILE cc_start: 0.7988 (OUTLIER) cc_final: 0.7718 (pp) REVERT: N 757 THR cc_start: 0.8796 (t) cc_final: 0.8471 (p) REVERT: N 772 ARG cc_start: 0.7789 (mtp180) cc_final: 0.7467 (mtp85) REVERT: N 776 GLN cc_start: 0.8273 (mt0) cc_final: 0.7928 (mt0) REVERT: N 789 THR cc_start: 0.8000 (m) cc_final: 0.7534 (p) REVERT: N 791 LYS cc_start: 0.7944 (mmtp) cc_final: 0.7292 (mmtp) REVERT: N 818 GLU cc_start: 0.7267 (mp0) cc_final: 0.6588 (mp0) REVERT: N 837 TYR cc_start: 0.7816 (m-80) cc_final: 0.7517 (m-80) REVERT: N 845 ARG cc_start: 0.7277 (ttp80) cc_final: 0.6358 (ttp80) REVERT: N 846 GLU cc_start: 0.7089 (mm-30) cc_final: 0.6718 (mm-30) REVERT: N 864 ASN cc_start: 0.7647 (t0) cc_final: 0.6945 (p0) REVERT: N 866 GLU cc_start: 0.7544 (mt-10) cc_final: 0.7259 (mp0) REVERT: N 871 MET cc_start: 0.7867 (mtt) cc_final: 0.7392 (mtt) REVERT: N 873 LYS cc_start: 0.7798 (mtmt) cc_final: 0.7545 (mtpp) REVERT: N 885 TYR cc_start: 0.7767 (t80) cc_final: 0.7041 (t80) REVERT: N 886 GLU cc_start: 0.7288 (tp30) cc_final: 0.6679 (tp30) REVERT: N 913 ASP cc_start: 0.7347 (m-30) cc_final: 0.6957 (m-30) REVERT: N 922 ARG cc_start: 0.6933 (ttm110) cc_final: 0.6471 (ttm110) REVERT: N 925 LEU cc_start: 0.7947 (tp) cc_final: 0.7521 (tm) REVERT: N 929 GLN cc_start: 0.7918 (tp40) cc_final: 0.7608 (tm-30) REVERT: N 930 ILE cc_start: 0.7742 (mt) cc_final: 0.7428 (mm) REVERT: N 935 ASN cc_start: 0.8130 (m-40) cc_final: 0.7799 (m-40) REVERT: N 950 GLU cc_start: 0.7522 (mm-30) cc_final: 0.7063 (mt-10) REVERT: N 981 LEU cc_start: 0.7947 (mt) cc_final: 0.7666 (mp) REVERT: N 992 GLN cc_start: 0.7597 (mm110) cc_final: 0.7333 (mp10) REVERT: N 1004 MET cc_start: 0.7948 (tpp) cc_final: 0.7700 (mmm) REVERT: N 1007 SER cc_start: 0.8118 (m) cc_final: 0.7909 (p) REVERT: N 1017 GLU cc_start: 0.7084 (tt0) cc_final: 0.6616 (tm-30) REVERT: N 1066 CYS cc_start: 0.7543 (m) cc_final: 0.7121 (t) REVERT: N 1081 GLU cc_start: 0.7373 (tt0) cc_final: 0.7059 (tm-30) REVERT: N 1083 LYS cc_start: 0.7883 (mmtm) cc_final: 0.6846 (mmtm) outliers start: 296 outliers final: 158 residues processed: 1814 average time/residue: 1.5540 time to fit residues: 3693.1407 Evaluate side-chains 1800 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 195 poor density : 1605 time to evaluate : 5.511 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 GLN Chi-restraints excluded: chain A residue 133 LEU Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 253 LYS Chi-restraints excluded: chain A residue 358 VAL Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 423 ILE Chi-restraints excluded: chain A residue 516 THR Chi-restraints excluded: chain A residue 582 ILE Chi-restraints excluded: chain A residue 604 LEU Chi-restraints excluded: chain A residue 608 LEU Chi-restraints excluded: chain A residue 805 THR Chi-restraints excluded: chain A residue 837 VAL Chi-restraints excluded: chain A residue 889 SER Chi-restraints excluded: chain A residue 914 GLU Chi-restraints excluded: chain A residue 1067 VAL Chi-restraints excluded: chain A residue 1106 LYS Chi-restraints excluded: chain A residue 1200 MET Chi-restraints excluded: chain A residue 1217 HIS Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 374 THR Chi-restraints excluded: chain E residue 69 GLU Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 159 LEU Chi-restraints excluded: chain E residue 189 LYS Chi-restraints excluded: chain E residue 284 ILE Chi-restraints excluded: chain E residue 323 ASN Chi-restraints excluded: chain E residue 327 GLU Chi-restraints excluded: chain E residue 330 LEU Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 375 VAL Chi-restraints excluded: chain E residue 393 VAL Chi-restraints excluded: chain E residue 438 VAL Chi-restraints excluded: chain E residue 454 ILE Chi-restraints excluded: chain E residue 484 SER Chi-restraints excluded: chain E residue 568 HIS Chi-restraints excluded: chain E residue 581 SER Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 789 MET Chi-restraints excluded: chain E residue 852 LYS Chi-restraints excluded: chain E residue 926 VAL Chi-restraints excluded: chain E residue 1106 LYS Chi-restraints excluded: chain E residue 1136 MET Chi-restraints excluded: chain E residue 1145 ILE Chi-restraints excluded: chain E residue 1176 LEU Chi-restraints excluded: chain E residue 1187 LEU Chi-restraints excluded: chain E residue 1200 MET Chi-restraints excluded: chain G residue 374 THR Chi-restraints excluded: chain M residue 21 THR Chi-restraints excluded: chain M residue 108 THR Chi-restraints excluded: chain M residue 169 VAL Chi-restraints excluded: chain M residue 352 LYS Chi-restraints excluded: chain M residue 380 VAL Chi-restraints excluded: chain M residue 412 LEU Chi-restraints excluded: chain M residue 423 ILE Chi-restraints excluded: chain M residue 539 ILE Chi-restraints excluded: chain M residue 568 HIS Chi-restraints excluded: chain M residue 789 MET Chi-restraints excluded: chain M residue 920 ILE Chi-restraints excluded: chain M residue 933 HIS Chi-restraints excluded: chain M residue 1196 ARG Chi-restraints excluded: chain M residue 1211 VAL Chi-restraints excluded: chain I residue 36 SER Chi-restraints excluded: chain I residue 57 LEU Chi-restraints excluded: chain I residue 69 GLU Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 200 SER Chi-restraints excluded: chain I residue 351 TYR Chi-restraints excluded: chain I residue 368 LEU Chi-restraints excluded: chain I residue 440 VAL Chi-restraints excluded: chain I residue 463 GLU Chi-restraints excluded: chain I residue 502 MET Chi-restraints excluded: chain I residue 507 THR Chi-restraints excluded: chain I residue 539 ILE Chi-restraints excluded: chain I residue 547 LEU Chi-restraints excluded: chain I residue 562 ILE Chi-restraints excluded: chain I residue 785 MET Chi-restraints excluded: chain I residue 812 GLU Chi-restraints excluded: chain I residue 1078 VAL Chi-restraints excluded: chain I residue 1136 MET Chi-restraints excluded: chain I residue 1145 ILE Chi-restraints excluded: chain I residue 1175 MET Chi-restraints excluded: chain I residue 1200 MET Chi-restraints excluded: chain K residue 374 THR Chi-restraints excluded: chain B residue 54 ARG Chi-restraints excluded: chain B residue 56 VAL Chi-restraints excluded: chain B residue 88 LEU Chi-restraints excluded: chain B residue 140 LYS Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 227 TYR Chi-restraints excluded: chain B residue 307 LEU Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 355 ILE Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 400 THR Chi-restraints excluded: chain B residue 505 ARG Chi-restraints excluded: chain B residue 581 ASP Chi-restraints excluded: chain B residue 626 ILE Chi-restraints excluded: chain B residue 630 ARG Chi-restraints excluded: chain B residue 643 LYS Chi-restraints excluded: chain B residue 645 ILE Chi-restraints excluded: chain B residue 775 SER Chi-restraints excluded: chain B residue 782 VAL Chi-restraints excluded: chain B residue 810 VAL Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain B residue 867 LEU Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 973 THR Chi-restraints excluded: chain B residue 998 ILE Chi-restraints excluded: chain B residue 1092 ILE Chi-restraints excluded: chain F residue 88 LEU Chi-restraints excluded: chain F residue 104 ILE Chi-restraints excluded: chain F residue 105 ASP Chi-restraints excluded: chain F residue 140 LYS Chi-restraints excluded: chain F residue 146 THR Chi-restraints excluded: chain F residue 160 GLU Chi-restraints excluded: chain F residue 220 VAL Chi-restraints excluded: chain F residue 225 SER Chi-restraints excluded: chain F residue 227 TYR Chi-restraints excluded: chain F residue 269 LEU Chi-restraints excluded: chain F residue 283 LEU Chi-restraints excluded: chain F residue 307 LEU Chi-restraints excluded: chain F residue 340 THR Chi-restraints excluded: chain F residue 341 SER Chi-restraints excluded: chain F residue 415 ASP Chi-restraints excluded: chain F residue 417 VAL Chi-restraints excluded: chain F residue 433 ASN Chi-restraints excluded: chain F residue 440 LEU Chi-restraints excluded: chain F residue 473 LEU Chi-restraints excluded: chain F residue 505 ARG Chi-restraints excluded: chain F residue 569 LEU Chi-restraints excluded: chain F residue 594 LEU Chi-restraints excluded: chain F residue 635 LEU Chi-restraints excluded: chain F residue 637 MET Chi-restraints excluded: chain F residue 667 GLN Chi-restraints excluded: chain F residue 757 THR Chi-restraints excluded: chain F residue 777 LYS Chi-restraints excluded: chain F residue 804 LEU Chi-restraints excluded: chain F residue 853 LEU Chi-restraints excluded: chain F residue 888 GLN Chi-restraints excluded: chain F residue 939 THR Chi-restraints excluded: chain F residue 951 ARG Chi-restraints excluded: chain F residue 956 ILE Chi-restraints excluded: chain F residue 992 GLN Chi-restraints excluded: chain F residue 1022 VAL Chi-restraints excluded: chain F residue 1041 ARG Chi-restraints excluded: chain J residue 56 VAL Chi-restraints excluded: chain J residue 85 GLN Chi-restraints excluded: chain J residue 152 VAL Chi-restraints excluded: chain J residue 188 SER Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 225 SER Chi-restraints excluded: chain J residue 227 TYR Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 273 ASN Chi-restraints excluded: chain J residue 310 GLU Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain J residue 593 LEU Chi-restraints excluded: chain J residue 761 THR Chi-restraints excluded: chain J residue 782 VAL Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 802 THR Chi-restraints excluded: chain J residue 838 LYS Chi-restraints excluded: chain J residue 845 ARG Chi-restraints excluded: chain J residue 898 ASP Chi-restraints excluded: chain J residue 933 SER Chi-restraints excluded: chain J residue 958 VAL Chi-restraints excluded: chain J residue 977 MET Chi-restraints excluded: chain J residue 1005 VAL Chi-restraints excluded: chain J residue 1008 ILE Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain N residue 85 GLN Chi-restraints excluded: chain N residue 225 SER Chi-restraints excluded: chain N residue 257 ASN Chi-restraints excluded: chain N residue 362 GLU Chi-restraints excluded: chain N residue 432 SER Chi-restraints excluded: chain N residue 467 VAL Chi-restraints excluded: chain N residue 523 VAL Chi-restraints excluded: chain N residue 583 SER Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 593 LEU Chi-restraints excluded: chain N residue 623 GLU Chi-restraints excluded: chain N residue 635 LEU Chi-restraints excluded: chain N residue 649 VAL Chi-restraints excluded: chain N residue 656 LEU Chi-restraints excluded: chain N residue 660 ILE Chi-restraints excluded: chain N residue 746 ILE Chi-restraints excluded: chain N residue 782 VAL Chi-restraints excluded: chain N residue 888 GLN Chi-restraints excluded: chain N residue 897 LEU Chi-restraints excluded: chain N residue 969 LEU Chi-restraints excluded: chain N residue 977 MET Chi-restraints excluded: chain N residue 989 ASN Chi-restraints excluded: chain N residue 998 ILE Chi-restraints excluded: chain N residue 1092 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 761 optimal weight: 2.9990 chunk 88 optimal weight: 2.9990 chunk 449 optimal weight: 1.9990 chunk 576 optimal weight: 2.9990 chunk 446 optimal weight: 0.8980 chunk 664 optimal weight: 0.6980 chunk 440 optimal weight: 0.0770 chunk 786 optimal weight: 1.9990 chunk 492 optimal weight: 0.9980 chunk 479 optimal weight: 0.0970 chunk 363 optimal weight: 8.9990 overall best weight: 0.5536 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 129 GLN ** A 191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 243 ASN A 388 HIS ** A 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 236 GLN E 501 HIS E 527 GLN E 559 GLN ** E1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 191 ASN M 527 GLN ** M 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 933 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 64 ASN I 288 GLN ** I 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 933 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1073 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 486 GLN B 612 HIS ** B 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 809 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 824 ASN B 863 ASN B 888 GLN B 916 GLN ** B 994 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 80 GLN ** F 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 173 ASN ** F 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 612 HIS F 625 ASN F 754 ASN F 840 ASN F 842 HIS F 962 HIS ** F1013 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 491 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 544 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 667 GLN ** J 824 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 257 ASN N 491 ASN N 544 ASN N 625 ASN N 732 ASN ** N 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 856 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 947 GLN N 966 GLN ** N1085 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6510 moved from start: 0.4297 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 67284 Z= 0.238 Angle : 0.621 14.497 91140 Z= 0.314 Chirality : 0.043 0.272 10172 Planarity : 0.005 0.120 11688 Dihedral : 6.105 136.785 9065 Min Nonbonded Distance : 2.475 Molprobity Statistics. All-atom Clashscore : 12.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.10 % Favored : 96.90 % Rotamer: Outliers : 4.39 % Allowed : 25.90 % Favored : 69.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.70 % Cis-general : 0.00 % Twisted Proline : 0.26 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.36 (0.09), residues: 8108 helix: 0.95 (0.08), residues: 4132 sheet: -1.15 (0.27), residues: 288 loop : -0.38 (0.10), residues: 3688 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP N 262 HIS 0.012 0.001 HIS B 51 PHE 0.024 0.002 PHE J 803 TYR 0.025 0.001 TYR M 469 ARG 0.019 0.001 ARG I 248 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1939 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 318 poor density : 1621 time to evaluate : 5.497 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: A 10 ARG cc_start: 0.7285 (mtp-110) cc_final: 0.7056 (mtp-110) REVERT: A 14 TYR cc_start: 0.8367 (m-80) cc_final: 0.8111 (m-80) REVERT: A 39 GLN cc_start: 0.7946 (OUTLIER) cc_final: 0.7548 (mp10) REVERT: A 67 ARG cc_start: 0.7008 (mtt180) cc_final: 0.6731 (mtt180) REVERT: A 133 LEU cc_start: 0.8160 (OUTLIER) cc_final: 0.7960 (tp) REVERT: A 188 ASP cc_start: 0.7760 (p0) cc_final: 0.7344 (p0) REVERT: A 189 LYS cc_start: 0.8264 (OUTLIER) cc_final: 0.8016 (pttm) REVERT: A 246 LEU cc_start: 0.8305 (mt) cc_final: 0.8029 (mp) REVERT: A 282 GLU cc_start: 0.7572 (mm-30) cc_final: 0.7053 (mm-30) REVERT: A 286 LYS cc_start: 0.8004 (mttp) cc_final: 0.7714 (mttt) REVERT: A 352 LYS cc_start: 0.7706 (tppp) cc_final: 0.7462 (tppp) REVERT: A 477 ARG cc_start: 0.7439 (mtm180) cc_final: 0.6887 (mtp-110) REVERT: A 481 HIS cc_start: 0.8050 (m-70) cc_final: 0.7630 (m-70) REVERT: A 873 TYR cc_start: 0.6576 (t80) cc_final: 0.6177 (t80) REVERT: A 912 PHE cc_start: 0.8262 (m-80) cc_final: 0.7889 (m-80) REVERT: A 914 GLU cc_start: 0.5549 (OUTLIER) cc_final: 0.5205 (pm20) REVERT: A 1100 MET cc_start: 0.6126 (mtm) cc_final: 0.5803 (mtm) REVERT: E 10 ARG cc_start: 0.7582 (mtp-110) cc_final: 0.7172 (mtp-110) REVERT: E 189 LYS cc_start: 0.8258 (OUTLIER) cc_final: 0.8038 (ptpp) REVERT: E 233 ASP cc_start: 0.7698 (m-30) cc_final: 0.7488 (m-30) REVERT: E 250 SER cc_start: 0.7898 (p) cc_final: 0.7515 (p) REVERT: E 277 GLU cc_start: 0.7628 (tp30) cc_final: 0.7307 (tp30) REVERT: E 322 GLU cc_start: 0.7541 (tm-30) cc_final: 0.7273 (tm-30) REVERT: E 323 ASN cc_start: 0.7521 (OUTLIER) cc_final: 0.6937 (m110) REVERT: E 379 ARG cc_start: 0.7750 (tpp80) cc_final: 0.7457 (ttp80) REVERT: E 542 MET cc_start: 0.6488 (mtm) cc_final: 0.6164 (mtm) REVERT: E 546 ASP cc_start: 0.7345 (m-30) cc_final: 0.7024 (m-30) REVERT: E 890 ILE cc_start: 0.2260 (OUTLIER) cc_final: 0.2023 (tp) REVERT: E 1100 MET cc_start: 0.0276 (ttm) cc_final: 0.0037 (ttm) REVERT: E 1187 LEU cc_start: 0.6642 (OUTLIER) cc_final: 0.6405 (mp) REVERT: G 374 THR cc_start: 0.2764 (OUTLIER) cc_final: 0.2446 (t) REVERT: M 67 ARG cc_start: 0.6561 (mtt180) cc_final: 0.6338 (mtt180) REVERT: M 70 ASP cc_start: 0.7775 (m-30) cc_final: 0.7533 (m-30) REVERT: M 85 MET cc_start: 0.8419 (mmm) cc_final: 0.6950 (mmm) REVERT: M 358 VAL cc_start: 0.5398 (OUTLIER) cc_final: 0.4448 (t) REVERT: M 481 HIS cc_start: 0.7403 (m-70) cc_final: 0.6891 (m90) REVERT: M 539 ILE cc_start: 0.8788 (OUTLIER) cc_final: 0.8567 (mp) REVERT: M 1100 MET cc_start: -0.2737 (mtm) cc_final: -0.3079 (mtm) REVERT: I 57 LEU cc_start: 0.8559 (OUTLIER) cc_final: 0.8339 (tp) REVERT: I 85 MET cc_start: 0.8248 (mmm) cc_final: 0.8004 (mmt) REVERT: I 86 ARG cc_start: 0.7757 (mmm160) cc_final: 0.7289 (mtp-110) REVERT: I 113 HIS cc_start: 0.7905 (m90) cc_final: 0.7471 (m90) REVERT: I 127 ASP cc_start: 0.7392 (m-30) cc_final: 0.6550 (m-30) REVERT: I 234 GLU cc_start: 0.7516 (mp0) cc_final: 0.7081 (mp0) REVERT: I 239 GLN cc_start: 0.7592 (tp40) cc_final: 0.7214 (tp-100) REVERT: I 318 LEU cc_start: 0.7842 (mm) cc_final: 0.7634 (mp) REVERT: I 378 ASP cc_start: 0.6590 (p0) cc_final: 0.6253 (p0) REVERT: I 388 HIS cc_start: 0.7293 (m90) cc_final: 0.7088 (m90) REVERT: I 502 MET cc_start: 0.6256 (OUTLIER) cc_final: 0.5899 (mpp) REVERT: I 812 GLU cc_start: -0.2099 (OUTLIER) cc_final: -0.3096 (pp20) REVERT: K 382 LEU cc_start: 0.0107 (OUTLIER) cc_final: -0.0285 (mm) REVERT: B 47 ASP cc_start: 0.7286 (m-30) cc_final: 0.6961 (m-30) REVERT: B 54 ARG cc_start: 0.7415 (mtp85) cc_final: 0.7106 (mtp85) REVERT: B 83 LYS cc_start: 0.8247 (mtmm) cc_final: 0.7950 (mtmt) REVERT: B 122 MET cc_start: 0.8185 (mmm) cc_final: 0.7650 (mmm) REVERT: B 141 GLN cc_start: 0.7584 (mm-40) cc_final: 0.7367 (mm110) REVERT: B 142 ASP cc_start: 0.7634 (t0) cc_final: 0.7365 (OUTLIER) REVERT: B 160 GLU cc_start: 0.7560 (mt-10) cc_final: 0.7154 (mt-10) REVERT: B 165 GLU cc_start: 0.7432 (mp0) cc_final: 0.7001 (mp0) REVERT: B 197 ASP cc_start: 0.7178 (m-30) cc_final: 0.6911 (m-30) REVERT: B 222 GLU cc_start: 0.7656 (mt-10) cc_final: 0.7042 (mt-10) REVERT: B 334 LEU cc_start: 0.8569 (mp) cc_final: 0.8346 (mp) REVERT: B 349 TYR cc_start: 0.7073 (m-10) cc_final: 0.6549 (m-10) REVERT: B 351 LYS cc_start: 0.7967 (mtmt) cc_final: 0.7528 (mtmt) REVERT: B 355 ILE cc_start: 0.8431 (OUTLIER) cc_final: 0.8156 (mm) REVERT: B 379 ARG cc_start: 0.7744 (ttm110) cc_final: 0.7375 (mtp85) REVERT: B 401 GLU cc_start: 0.7615 (mt-10) cc_final: 0.7411 (mp0) REVERT: B 439 LYS cc_start: 0.7246 (mmpt) cc_final: 0.6708 (mmtm) REVERT: B 463 ASP cc_start: 0.7707 (m-30) cc_final: 0.7466 (m-30) REVERT: B 465 ASP cc_start: 0.7576 (t0) cc_final: 0.7115 (t0) REVERT: B 473 LEU cc_start: 0.7716 (tp) cc_final: 0.7408 (tp) REVERT: B 507 GLN cc_start: 0.7183 (tt0) cc_final: 0.6925 (tt0) REVERT: B 527 GLN cc_start: 0.7962 (mt0) cc_final: 0.7719 (mt0) REVERT: B 571 LYS cc_start: 0.7649 (mttp) cc_final: 0.7311 (mttp) REVERT: B 581 ASP cc_start: 0.7397 (OUTLIER) cc_final: 0.7133 (t70) REVERT: B 635 LEU cc_start: 0.7945 (tp) cc_final: 0.7724 (mt) REVERT: B 642 LYS cc_start: 0.7977 (OUTLIER) cc_final: 0.7621 (mtmt) REVERT: B 643 LYS cc_start: 0.8011 (OUTLIER) cc_final: 0.7634 (ttmm) REVERT: B 669 ASP cc_start: 0.7148 (t0) cc_final: 0.6581 (t0) REVERT: B 713 ASP cc_start: 0.8001 (m-30) cc_final: 0.7781 (p0) REVERT: B 715 ASN cc_start: 0.7387 (t0) cc_final: 0.6379 (t0) REVERT: B 718 GLU cc_start: 0.7789 (pt0) cc_final: 0.7213 (pp20) REVERT: B 742 ILE cc_start: 0.8460 (mt) cc_final: 0.8218 (mp) REVERT: B 777 LYS cc_start: 0.8138 (mtmm) cc_final: 0.7842 (mtpm) REVERT: B 780 LEU cc_start: 0.7997 (tp) cc_final: 0.7722 (tt) REVERT: B 788 PHE cc_start: 0.7956 (m-80) cc_final: 0.7419 (m-80) REVERT: B 789 THR cc_start: 0.8155 (m) cc_final: 0.7745 (p) REVERT: B 820 GLU cc_start: 0.7344 (OUTLIER) cc_final: 0.7023 (mp0) REVERT: B 821 VAL cc_start: 0.8703 (t) cc_final: 0.8410 (p) REVERT: B 852 GLU cc_start: 0.7782 (tt0) cc_final: 0.7379 (tt0) REVERT: B 864 ASN cc_start: 0.7802 (t0) cc_final: 0.7360 (t0) REVERT: B 885 TYR cc_start: 0.7550 (t80) cc_final: 0.7259 (t80) REVERT: B 913 ASP cc_start: 0.7197 (m-30) cc_final: 0.6835 (m-30) REVERT: B 915 LEU cc_start: 0.7600 (OUTLIER) cc_final: 0.7354 (mt) REVERT: B 925 LEU cc_start: 0.7615 (tp) cc_final: 0.7397 (tm) REVERT: B 970 SER cc_start: 0.8143 (m) cc_final: 0.7710 (m) REVERT: B 971 ASP cc_start: 0.7414 (m-30) cc_final: 0.7083 (m-30) REVERT: B 995 TYR cc_start: 0.8143 (t80) cc_final: 0.7770 (t80) REVERT: B 1029 LYS cc_start: 0.7660 (tttt) cc_final: 0.7410 (tttt) REVERT: B 1030 GLU cc_start: 0.7265 (tt0) cc_final: 0.6989 (tt0) REVERT: B 1051 MET cc_start: 0.7607 (mtp) cc_final: 0.7374 (mtm) REVERT: B 1063 ARG cc_start: 0.7207 (tpp80) cc_final: 0.6951 (tpp80) REVERT: B 1068 TYR cc_start: 0.8022 (m-80) cc_final: 0.6882 (m-80) REVERT: B 1081 GLU cc_start: 0.7293 (tt0) cc_final: 0.6891 (tt0) REVERT: F 74 LYS cc_start: 0.8141 (mmtm) cc_final: 0.7890 (mttt) REVERT: F 81 LYS cc_start: 0.8237 (ttmt) cc_final: 0.7807 (ttpp) REVERT: F 138 GLN cc_start: 0.7537 (mt0) cc_final: 0.7290 (mt0) REVERT: F 140 LYS cc_start: 0.7766 (OUTLIER) cc_final: 0.7470 (mtmm) REVERT: F 144 ARG cc_start: 0.7044 (OUTLIER) cc_final: 0.6402 (ttp80) REVERT: F 152 VAL cc_start: 0.8407 (t) cc_final: 0.8116 (m) REVERT: F 161 LEU cc_start: 0.8006 (tp) cc_final: 0.7688 (tt) REVERT: F 162 LEU cc_start: 0.7799 (mt) cc_final: 0.7569 (mp) REVERT: F 166 GLU cc_start: 0.7486 (mt-10) cc_final: 0.7166 (mt-10) REVERT: F 286 GLU cc_start: 0.7264 (tm-30) cc_final: 0.6970 (tp30) REVERT: F 327 LYS cc_start: 0.8019 (ttmt) cc_final: 0.7701 (ttpt) REVERT: F 338 TYR cc_start: 0.7610 (t80) cc_final: 0.7264 (t80) REVERT: F 357 LEU cc_start: 0.7760 (mt) cc_final: 0.7536 (mp) REVERT: F 411 TYR cc_start: 0.8252 (p90) cc_final: 0.7945 (p90) REVERT: F 423 ASN cc_start: 0.7668 (t0) cc_final: 0.7039 (t0) REVERT: F 428 LYS cc_start: 0.8361 (tttt) cc_final: 0.7795 (ttpp) REVERT: F 433 ASN cc_start: 0.7528 (OUTLIER) cc_final: 0.7148 (p0) REVERT: F 436 ARG cc_start: 0.7620 (mtp85) cc_final: 0.7292 (mtp85) REVERT: F 437 ASP cc_start: 0.7093 (m-30) cc_final: 0.6802 (m-30) REVERT: F 440 LEU cc_start: 0.8366 (OUTLIER) cc_final: 0.8116 (mp) REVERT: F 491 ASN cc_start: 0.7836 (t0) cc_final: 0.7057 (t0) REVERT: F 513 TYR cc_start: 0.7890 (m-80) cc_final: 0.7532 (m-80) REVERT: F 521 GLN cc_start: 0.7994 (tt0) cc_final: 0.7701 (tt0) REVERT: F 527 GLN cc_start: 0.7787 (mt0) cc_final: 0.7521 (mt0) REVERT: F 564 LYS cc_start: 0.8480 (mtmt) cc_final: 0.8240 (mtpm) REVERT: F 589 GLN cc_start: 0.7173 (mp10) cc_final: 0.6765 (mt0) REVERT: F 635 LEU cc_start: 0.7887 (OUTLIER) cc_final: 0.7684 (mm) REVERT: F 642 LYS cc_start: 0.7411 (tttt) cc_final: 0.7106 (ttpp) REVERT: F 684 SER cc_start: 0.8261 (p) cc_final: 0.7924 (m) REVERT: F 687 GLU cc_start: 0.6740 (tt0) cc_final: 0.6341 (tt0) REVERT: F 742 ILE cc_start: 0.8261 (mt) cc_final: 0.8010 (mp) REVERT: F 761 THR cc_start: 0.7538 (p) cc_final: 0.7202 (t) REVERT: F 767 GLU cc_start: 0.7498 (mm-30) cc_final: 0.7129 (mm-30) REVERT: F 790 GLN cc_start: 0.7942 (mt0) cc_final: 0.7420 (mm-40) REVERT: F 818 GLU cc_start: 0.7374 (OUTLIER) cc_final: 0.6616 (mp0) REVERT: F 835 ILE cc_start: 0.7912 (tt) cc_final: 0.7606 (tt) REVERT: F 845 ARG cc_start: 0.7304 (ttp-110) cc_final: 0.6893 (ptm-80) REVERT: F 846 GLU cc_start: 0.7198 (mm-30) cc_final: 0.6693 (mm-30) REVERT: F 881 HIS cc_start: 0.7834 (t70) cc_final: 0.7268 (t70) REVERT: F 883 MET cc_start: 0.7577 (mtt) cc_final: 0.7040 (mtm) REVERT: F 885 TYR cc_start: 0.7383 (t80) cc_final: 0.6489 (t80) REVERT: F 898 ASP cc_start: 0.7489 (t0) cc_final: 0.7078 (t0) REVERT: F 914 ILE cc_start: 0.7583 (pt) cc_final: 0.7343 (mt) REVERT: F 929 GLN cc_start: 0.7124 (tt0) cc_final: 0.6777 (tt0) REVERT: F 951 ARG cc_start: 0.7920 (OUTLIER) cc_final: 0.7583 (mmm-85) REVERT: F 975 TYR cc_start: 0.7572 (m-80) cc_final: 0.7099 (m-80) REVERT: F 977 MET cc_start: 0.7228 (tpp) cc_final: 0.6914 (tpp) REVERT: F 991 ASP cc_start: 0.7064 (m-30) cc_final: 0.6858 (p0) REVERT: F 992 GLN cc_start: 0.7568 (OUTLIER) cc_final: 0.7121 (mp10) REVERT: F 994 GLN cc_start: 0.7970 (OUTLIER) cc_final: 0.7388 (mt0) REVERT: F 1011 GLU cc_start: 0.7287 (tt0) cc_final: 0.7000 (tt0) REVERT: F 1063 ARG cc_start: 0.7396 (mmm-85) cc_final: 0.7181 (mmm-85) REVERT: F 1081 GLU cc_start: 0.7274 (tt0) cc_final: 0.6682 (tt0) REVERT: F 1083 LYS cc_start: 0.7771 (mmtm) cc_final: 0.7079 (mmtm) REVERT: J 65 SER cc_start: 0.8243 (t) cc_final: 0.7926 (p) REVERT: J 74 LYS cc_start: 0.8050 (mmtp) cc_final: 0.7798 (mmmt) REVERT: J 80 GLN cc_start: 0.7531 (mt0) cc_final: 0.6940 (mt0) REVERT: J 85 GLN cc_start: 0.7390 (OUTLIER) cc_final: 0.7139 (tt0) REVERT: J 159 ASP cc_start: 0.7510 (m-30) cc_final: 0.7249 (m-30) REVERT: J 223 ARG cc_start: 0.8042 (mmt90) cc_final: 0.7490 (mtt-85) REVERT: J 229 ASN cc_start: 0.7894 (m110) cc_final: 0.7667 (m110) REVERT: J 241 LEU cc_start: 0.8312 (mt) cc_final: 0.8091 (mm) REVERT: J 274 ARG cc_start: 0.7170 (mmt90) cc_final: 0.6845 (mmt90) REVERT: J 297 LEU cc_start: 0.8216 (mt) cc_final: 0.7964 (mm) REVERT: J 309 ASP cc_start: 0.7011 (t0) cc_final: 0.6739 (t0) REVERT: J 336 ASP cc_start: 0.7194 (t0) cc_final: 0.6920 (t0) REVERT: J 339 ARG cc_start: 0.7492 (mmt-90) cc_final: 0.7278 (mmm-85) REVERT: J 343 GLU cc_start: 0.6998 (tt0) cc_final: 0.6694 (tt0) REVERT: J 344 ASP cc_start: 0.7518 (t70) cc_final: 0.6970 (t0) REVERT: J 349 TYR cc_start: 0.7386 (m-10) cc_final: 0.6894 (m-10) REVERT: J 351 LYS cc_start: 0.8157 (mtmt) cc_final: 0.7669 (mtmm) REVERT: J 372 MET cc_start: 0.8103 (mmm) cc_final: 0.7837 (mmp) REVERT: J 383 LYS cc_start: 0.7900 (mtpp) cc_final: 0.7528 (mtpp) REVERT: J 388 TYR cc_start: 0.8285 (m-80) cc_final: 0.7891 (m-80) REVERT: J 390 ASP cc_start: 0.7189 (m-30) cc_final: 0.6812 (m-30) REVERT: J 391 LEU cc_start: 0.8372 (mt) cc_final: 0.8067 (mp) REVERT: J 411 TYR cc_start: 0.7828 (p90) cc_final: 0.7526 (p90) REVERT: J 428 LYS cc_start: 0.8142 (tttt) cc_final: 0.7784 (ttmm) REVERT: J 456 ASP cc_start: 0.7177 (m-30) cc_final: 0.6886 (m-30) REVERT: J 474 LYS cc_start: 0.7440 (ptmm) cc_final: 0.7007 (ptmm) REVERT: J 491 ASN cc_start: 0.7814 (t0) cc_final: 0.7311 (t0) REVERT: J 502 GLU cc_start: 0.7366 (tt0) cc_final: 0.6909 (tt0) REVERT: J 519 THR cc_start: 0.8403 (OUTLIER) cc_final: 0.7904 (t) REVERT: J 555 ARG cc_start: 0.7292 (mtp180) cc_final: 0.6971 (mtp180) REVERT: J 589 GLN cc_start: 0.7319 (mm-40) cc_final: 0.6934 (mt0) REVERT: J 603 GLN cc_start: 0.7592 (mt0) cc_final: 0.7202 (mt0) REVERT: J 630 ARG cc_start: 0.7762 (OUTLIER) cc_final: 0.7403 (mtt-85) REVERT: J 740 GLN cc_start: 0.8015 (mt0) cc_final: 0.7589 (mt0) REVERT: J 742 ILE cc_start: 0.7932 (mt) cc_final: 0.7593 (mp) REVERT: J 767 GLU cc_start: 0.7282 (mm-30) cc_final: 0.7027 (mm-30) REVERT: J 768 ARG cc_start: 0.7771 (ttm110) cc_final: 0.7434 (ttm110) REVERT: J 772 ARG cc_start: 0.8077 (tpp80) cc_final: 0.7692 (mtm-85) REVERT: J 775 SER cc_start: 0.8059 (OUTLIER) cc_final: 0.7617 (p) REVERT: J 777 LYS cc_start: 0.8062 (mttm) cc_final: 0.7758 (mttm) REVERT: J 782 VAL cc_start: 0.8420 (OUTLIER) cc_final: 0.8153 (p) REVERT: J 789 THR cc_start: 0.8253 (OUTLIER) cc_final: 0.8007 (p) REVERT: J 818 GLU cc_start: 0.7196 (mp0) cc_final: 0.6596 (mp0) REVERT: J 824 ASN cc_start: 0.7776 (t0) cc_final: 0.7407 (t0) REVERT: J 830 VAL cc_start: 0.8274 (t) cc_final: 0.8043 (p) REVERT: J 843 ASP cc_start: 0.7424 (t0) cc_final: 0.7122 (t0) REVERT: J 846 GLU cc_start: 0.7394 (mm-30) cc_final: 0.6601 (mm-30) REVERT: J 898 ASP cc_start: 0.7689 (OUTLIER) cc_final: 0.7473 (t0) REVERT: J 911 LEU cc_start: 0.7806 (OUTLIER) cc_final: 0.7540 (tm) REVERT: J 913 ASP cc_start: 0.6994 (m-30) cc_final: 0.6624 (m-30) REVERT: J 916 GLN cc_start: 0.8194 (mm110) cc_final: 0.7937 (mm-40) REVERT: J 925 LEU cc_start: 0.8123 (tt) cc_final: 0.7881 (tm) REVERT: J 933 SER cc_start: 0.8145 (OUTLIER) cc_final: 0.7803 (m) REVERT: J 958 VAL cc_start: 0.8109 (OUTLIER) cc_final: 0.7702 (p) REVERT: J 969 LEU cc_start: 0.8232 (mt) cc_final: 0.8005 (mm) REVERT: J 970 SER cc_start: 0.8341 (m) cc_final: 0.8065 (m) REVERT: J 974 MET cc_start: 0.7018 (ttm) cc_final: 0.6753 (ttm) REVERT: J 1021 LYS cc_start: 0.8028 (mttt) cc_final: 0.7683 (mtmm) REVERT: J 1051 MET cc_start: 0.7324 (mtp) cc_final: 0.6899 (ttm) REVERT: J 1071 LYS cc_start: 0.7757 (mttt) cc_final: 0.7335 (mtpm) REVERT: J 1079 GLU cc_start: 0.7215 (tt0) cc_final: 0.6974 (tt0) REVERT: J 1081 GLU cc_start: 0.7294 (tt0) cc_final: 0.7054 (tm-30) REVERT: J 1082 VAL cc_start: 0.7956 (m) cc_final: 0.7050 (m) REVERT: J 1083 LYS cc_start: 0.7850 (mmtm) cc_final: 0.6468 (mmtm) REVERT: N 74 LYS cc_start: 0.8280 (mmpt) cc_final: 0.8020 (mmmt) REVERT: N 81 LYS cc_start: 0.7921 (ttmt) cc_final: 0.7437 (mtmm) REVERT: N 85 GLN cc_start: 0.7761 (OUTLIER) cc_final: 0.7277 (tt0) REVERT: N 104 ILE cc_start: 0.8085 (mt) cc_final: 0.7734 (tt) REVERT: N 160 GLU cc_start: 0.7422 (OUTLIER) cc_final: 0.7085 (mt-10) REVERT: N 211 ARG cc_start: 0.7849 (mmm-85) cc_final: 0.7506 (mpt-90) REVERT: N 257 ASN cc_start: 0.8379 (OUTLIER) cc_final: 0.8176 (p0) REVERT: N 293 ASP cc_start: 0.7493 (t0) cc_final: 0.7244 (m-30) REVERT: N 315 GLN cc_start: 0.7876 (tt0) cc_final: 0.7516 (mt0) REVERT: N 318 ASP cc_start: 0.6991 (m-30) cc_final: 0.6789 (m-30) REVERT: N 331 LYS cc_start: 0.8373 (mttt) cc_final: 0.7982 (mttm) REVERT: N 343 GLU cc_start: 0.7424 (tt0) cc_final: 0.7186 (tt0) REVERT: N 344 ASP cc_start: 0.7614 (t70) cc_final: 0.7217 (t0) REVERT: N 355 ILE cc_start: 0.8348 (mp) cc_final: 0.8146 (mt) REVERT: N 362 GLU cc_start: 0.7255 (OUTLIER) cc_final: 0.6812 (mt-10) REVERT: N 381 ASN cc_start: 0.7956 (m-40) cc_final: 0.7577 (t0) REVERT: N 389 GLN cc_start: 0.7325 (tp40) cc_final: 0.7010 (tt0) REVERT: N 399 THR cc_start: 0.8001 (OUTLIER) cc_final: 0.7616 (p) REVERT: N 423 ASN cc_start: 0.7224 (t0) cc_final: 0.6211 (p0) REVERT: N 427 GLN cc_start: 0.8076 (mm110) cc_final: 0.7859 (mm-40) REVERT: N 428 LYS cc_start: 0.8154 (tttt) cc_final: 0.7771 (ttpp) REVERT: N 436 ARG cc_start: 0.6971 (mtp180) cc_final: 0.6680 (mtp180) REVERT: N 443 TRP cc_start: 0.8186 (t60) cc_final: 0.7699 (t60) REVERT: N 462 LYS cc_start: 0.7919 (ttpt) cc_final: 0.7533 (ttpt) REVERT: N 492 ASP cc_start: 0.6878 (p0) cc_final: 0.6607 (p0) REVERT: N 591 VAL cc_start: 0.8147 (OUTLIER) cc_final: 0.7911 (t) REVERT: N 597 ASP cc_start: 0.6917 (m-30) cc_final: 0.6672 (t0) REVERT: N 624 ASP cc_start: 0.7882 (m-30) cc_final: 0.7642 (m-30) REVERT: N 635 LEU cc_start: 0.8464 (OUTLIER) cc_final: 0.8001 (mm) REVERT: N 643 LYS cc_start: 0.7742 (tttt) cc_final: 0.7503 (tttt) REVERT: N 666 GLU cc_start: 0.6795 (tt0) cc_final: 0.6534 (tt0) REVERT: N 682 PHE cc_start: 0.8120 (m-80) cc_final: 0.7560 (m-80) REVERT: N 729 GLN cc_start: 0.8615 (tp40) cc_final: 0.8011 (tp40) REVERT: N 740 GLN cc_start: 0.8059 (mt0) cc_final: 0.7428 (mt0) REVERT: N 742 ILE cc_start: 0.8726 (mt) cc_final: 0.8500 (mm) REVERT: N 746 ILE cc_start: 0.7956 (tp) cc_final: 0.7713 (pp) REVERT: N 757 THR cc_start: 0.8824 (t) cc_final: 0.8454 (p) REVERT: N 772 ARG cc_start: 0.7838 (mtp180) cc_final: 0.7508 (mtp85) REVERT: N 776 GLN cc_start: 0.8236 (mt0) cc_final: 0.7901 (mt0) REVERT: N 789 THR cc_start: 0.8003 (m) cc_final: 0.7535 (p) REVERT: N 791 LYS cc_start: 0.7955 (mmtp) cc_final: 0.7304 (mmtp) REVERT: N 818 GLU cc_start: 0.7274 (mp0) cc_final: 0.6614 (mp0) REVERT: N 837 TYR cc_start: 0.7816 (m-80) cc_final: 0.7530 (m-80) REVERT: N 846 GLU cc_start: 0.7062 (mm-30) cc_final: 0.6448 (mm-30) REVERT: N 864 ASN cc_start: 0.7555 (t0) cc_final: 0.7027 (p0) REVERT: N 866 GLU cc_start: 0.7551 (mt-10) cc_final: 0.7273 (mp0) REVERT: N 871 MET cc_start: 0.7875 (mtt) cc_final: 0.7542 (mtt) REVERT: N 873 LYS cc_start: 0.7813 (mtmt) cc_final: 0.7565 (mtpp) REVERT: N 885 TYR cc_start: 0.7766 (t80) cc_final: 0.7048 (t80) REVERT: N 886 GLU cc_start: 0.7179 (tp30) cc_final: 0.6587 (tp30) REVERT: N 913 ASP cc_start: 0.7334 (m-30) cc_final: 0.6936 (m-30) REVERT: N 922 ARG cc_start: 0.6941 (ttm110) cc_final: 0.6481 (ttm110) REVERT: N 925 LEU cc_start: 0.7970 (tp) cc_final: 0.7553 (tm) REVERT: N 929 GLN cc_start: 0.7930 (tp40) cc_final: 0.7514 (tm-30) REVERT: N 935 ASN cc_start: 0.8131 (m-40) cc_final: 0.7789 (m-40) REVERT: N 950 GLU cc_start: 0.7477 (mm-30) cc_final: 0.7072 (mt-10) REVERT: N 981 LEU cc_start: 0.7937 (mt) cc_final: 0.7659 (mp) REVERT: N 992 GLN cc_start: 0.7583 (mm110) cc_final: 0.7265 (mp10) REVERT: N 1004 MET cc_start: 0.7938 (tpp) cc_final: 0.7688 (mmm) REVERT: N 1007 SER cc_start: 0.8109 (m) cc_final: 0.7900 (p) REVERT: N 1017 GLU cc_start: 0.7184 (tt0) cc_final: 0.6661 (tm-30) REVERT: N 1066 CYS cc_start: 0.7580 (m) cc_final: 0.7163 (t) REVERT: N 1081 GLU cc_start: 0.7371 (tt0) cc_final: 0.7029 (tm-30) outliers start: 318 outliers final: 158 residues processed: 1794 average time/residue: 1.4920 time to fit residues: 3485.3814 Evaluate side-chains 1776 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 204 poor density : 1572 time to evaluate : 5.677 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 GLN Chi-restraints excluded: chain A residue 133 LEU Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 189 LYS Chi-restraints excluded: chain A residue 253 LYS Chi-restraints excluded: chain A residue 358 VAL Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 423 ILE Chi-restraints excluded: chain A residue 516 THR Chi-restraints excluded: chain A residue 546 ASP Chi-restraints excluded: chain A residue 604 LEU Chi-restraints excluded: chain A residue 608 LEU Chi-restraints excluded: chain A residue 805 THR Chi-restraints excluded: chain A residue 837 VAL Chi-restraints excluded: chain A residue 866 THR Chi-restraints excluded: chain A residue 914 GLU Chi-restraints excluded: chain A residue 1067 VAL Chi-restraints excluded: chain A residue 1200 MET Chi-restraints excluded: chain A residue 1217 HIS Chi-restraints excluded: chain C residue 329 THR Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 374 THR Chi-restraints excluded: chain E residue 69 GLU Chi-restraints excluded: chain E residue 135 LEU Chi-restraints excluded: chain E residue 159 LEU Chi-restraints excluded: chain E residue 189 LYS Chi-restraints excluded: chain E residue 284 ILE Chi-restraints excluded: chain E residue 323 ASN Chi-restraints excluded: chain E residue 330 LEU Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 375 VAL Chi-restraints excluded: chain E residue 393 VAL Chi-restraints excluded: chain E residue 438 VAL Chi-restraints excluded: chain E residue 484 SER Chi-restraints excluded: chain E residue 581 SER Chi-restraints excluded: chain E residue 605 SER Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 852 LYS Chi-restraints excluded: chain E residue 890 ILE Chi-restraints excluded: chain E residue 926 VAL Chi-restraints excluded: chain E residue 937 CYS Chi-restraints excluded: chain E residue 1136 MET Chi-restraints excluded: chain E residue 1145 ILE Chi-restraints excluded: chain E residue 1176 LEU Chi-restraints excluded: chain E residue 1187 LEU Chi-restraints excluded: chain E residue 1200 MET Chi-restraints excluded: chain G residue 374 THR Chi-restraints excluded: chain M residue 21 THR Chi-restraints excluded: chain M residue 108 THR Chi-restraints excluded: chain M residue 169 VAL Chi-restraints excluded: chain M residue 245 LEU Chi-restraints excluded: chain M residue 352 LYS Chi-restraints excluded: chain M residue 358 VAL Chi-restraints excluded: chain M residue 412 LEU Chi-restraints excluded: chain M residue 423 ILE Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain M residue 539 ILE Chi-restraints excluded: chain M residue 567 SER Chi-restraints excluded: chain M residue 568 HIS Chi-restraints excluded: chain M residue 785 MET Chi-restraints excluded: chain M residue 788 THR Chi-restraints excluded: chain M residue 789 MET Chi-restraints excluded: chain M residue 920 ILE Chi-restraints excluded: chain M residue 933 HIS Chi-restraints excluded: chain M residue 1211 VAL Chi-restraints excluded: chain I residue 36 SER Chi-restraints excluded: chain I residue 57 LEU Chi-restraints excluded: chain I residue 69 GLU Chi-restraints excluded: chain I residue 128 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 200 SER Chi-restraints excluded: chain I residue 336 ILE Chi-restraints excluded: chain I residue 351 TYR Chi-restraints excluded: chain I residue 368 LEU Chi-restraints excluded: chain I residue 440 VAL Chi-restraints excluded: chain I residue 463 GLU Chi-restraints excluded: chain I residue 502 MET Chi-restraints excluded: chain I residue 507 THR Chi-restraints excluded: chain I residue 515 LYS Chi-restraints excluded: chain I residue 539 ILE Chi-restraints excluded: chain I residue 547 LEU Chi-restraints excluded: chain I residue 551 CYS Chi-restraints excluded: chain I residue 562 ILE Chi-restraints excluded: chain I residue 812 GLU Chi-restraints excluded: chain I residue 832 ILE Chi-restraints excluded: chain I residue 903 MET Chi-restraints excluded: chain I residue 1078 VAL Chi-restraints excluded: chain I residue 1136 MET Chi-restraints excluded: chain I residue 1175 MET Chi-restraints excluded: chain K residue 374 THR Chi-restraints excluded: chain K residue 382 LEU Chi-restraints excluded: chain B residue 43 GLU Chi-restraints excluded: chain B residue 56 VAL Chi-restraints excluded: chain B residue 88 LEU Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 227 TYR Chi-restraints excluded: chain B residue 355 ILE Chi-restraints excluded: chain B residue 362 GLU Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 400 THR Chi-restraints excluded: chain B residue 523 VAL Chi-restraints excluded: chain B residue 581 ASP Chi-restraints excluded: chain B residue 626 ILE Chi-restraints excluded: chain B residue 642 LYS Chi-restraints excluded: chain B residue 643 LYS Chi-restraints excluded: chain B residue 645 ILE Chi-restraints excluded: chain B residue 775 SER Chi-restraints excluded: chain B residue 782 VAL Chi-restraints excluded: chain B residue 794 SER Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain B residue 867 LEU Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 973 THR Chi-restraints excluded: chain B residue 998 ILE Chi-restraints excluded: chain B residue 1092 ILE Chi-restraints excluded: chain F residue 88 LEU Chi-restraints excluded: chain F residue 105 ASP Chi-restraints excluded: chain F residue 140 LYS Chi-restraints excluded: chain F residue 144 ARG Chi-restraints excluded: chain F residue 146 THR Chi-restraints excluded: chain F residue 220 VAL Chi-restraints excluded: chain F residue 227 TYR Chi-restraints excluded: chain F residue 234 LEU Chi-restraints excluded: chain F residue 269 LEU Chi-restraints excluded: chain F residue 283 LEU Chi-restraints excluded: chain F residue 307 LEU Chi-restraints excluded: chain F residue 340 THR Chi-restraints excluded: chain F residue 341 SER Chi-restraints excluded: chain F residue 415 ASP Chi-restraints excluded: chain F residue 433 ASN Chi-restraints excluded: chain F residue 440 LEU Chi-restraints excluded: chain F residue 505 ARG Chi-restraints excluded: chain F residue 571 LYS Chi-restraints excluded: chain F residue 594 LEU Chi-restraints excluded: chain F residue 596 ASP Chi-restraints excluded: chain F residue 635 LEU Chi-restraints excluded: chain F residue 637 MET Chi-restraints excluded: chain F residue 757 THR Chi-restraints excluded: chain F residue 771 ARG Chi-restraints excluded: chain F residue 804 LEU Chi-restraints excluded: chain F residue 818 GLU Chi-restraints excluded: chain F residue 853 LEU Chi-restraints excluded: chain F residue 888 GLN Chi-restraints excluded: chain F residue 939 THR Chi-restraints excluded: chain F residue 951 ARG Chi-restraints excluded: chain F residue 956 ILE Chi-restraints excluded: chain F residue 992 GLN Chi-restraints excluded: chain F residue 994 GLN Chi-restraints excluded: chain F residue 1022 VAL Chi-restraints excluded: chain F residue 1041 ARG Chi-restraints excluded: chain J residue 56 VAL Chi-restraints excluded: chain J residue 85 GLN Chi-restraints excluded: chain J residue 152 VAL Chi-restraints excluded: chain J residue 188 SER Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 225 SER Chi-restraints excluded: chain J residue 227 TYR Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 273 ASN Chi-restraints excluded: chain J residue 310 GLU Chi-restraints excluded: chain J residue 395 VAL Chi-restraints excluded: chain J residue 399 THR Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain J residue 519 THR Chi-restraints excluded: chain J residue 593 LEU Chi-restraints excluded: chain J residue 630 ARG Chi-restraints excluded: chain J residue 746 ILE Chi-restraints excluded: chain J residue 775 SER Chi-restraints excluded: chain J residue 782 VAL Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 802 THR Chi-restraints excluded: chain J residue 845 ARG Chi-restraints excluded: chain J residue 898 ASP Chi-restraints excluded: chain J residue 911 LEU Chi-restraints excluded: chain J residue 933 SER Chi-restraints excluded: chain J residue 958 VAL Chi-restraints excluded: chain J residue 977 MET Chi-restraints excluded: chain J residue 1005 VAL Chi-restraints excluded: chain J residue 1008 ILE Chi-restraints excluded: chain J residue 1017 GLU Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain N residue 56 VAL Chi-restraints excluded: chain N residue 85 GLN Chi-restraints excluded: chain N residue 142 ASP Chi-restraints excluded: chain N residue 160 GLU Chi-restraints excluded: chain N residue 225 SER Chi-restraints excluded: chain N residue 257 ASN Chi-restraints excluded: chain N residue 362 GLU Chi-restraints excluded: chain N residue 399 THR Chi-restraints excluded: chain N residue 432 SER Chi-restraints excluded: chain N residue 467 VAL Chi-restraints excluded: chain N residue 523 VAL Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 623 GLU Chi-restraints excluded: chain N residue 635 LEU Chi-restraints excluded: chain N residue 649 VAL Chi-restraints excluded: chain N residue 656 LEU Chi-restraints excluded: chain N residue 660 ILE Chi-restraints excluded: chain N residue 732 ASN Chi-restraints excluded: chain N residue 782 VAL Chi-restraints excluded: chain N residue 897 LEU Chi-restraints excluded: chain N residue 977 MET Chi-restraints excluded: chain N residue 998 ILE Chi-restraints excluded: chain N residue 1092 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 486 optimal weight: 2.9990 chunk 314 optimal weight: 0.7980 chunk 469 optimal weight: 10.0000 chunk 236 optimal weight: 0.9980 chunk 154 optimal weight: 0.9990 chunk 152 optimal weight: 0.8980 chunk 500 optimal weight: 0.8980 chunk 535 optimal weight: 0.9990 chunk 388 optimal weight: 40.0000 chunk 73 optimal weight: 1.9990 chunk 618 optimal weight: 0.9990 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 129 GLN ** A 191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 243 ASN A 388 HIS ** A 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 489 ASN ** E 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 236 GLN E 501 HIS ** E1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 39 GLN ** M 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 933 HIS I 64 ASN ** I 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 933 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1073 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 486 GLN B 715 ASN ** B 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 809 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 832 GLN B 863 ASN B 888 GLN B 916 GLN ** B 929 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 947 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 994 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1056 ASN ** F 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 433 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 486 GLN ** F 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 544 ASN F 612 HIS F 840 ASN ** J 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 491 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 544 ASN ** J 667 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 824 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 273 ASN ** N 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 625 ASN N 732 ASN ** N 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 856 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 947 GLN N 966 GLN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6530 moved from start: 0.4404 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.082 67284 Z= 0.316 Angle : 0.650 14.731 91140 Z= 0.329 Chirality : 0.045 0.250 10172 Planarity : 0.005 0.081 11688 Dihedral : 6.095 134.240 9063 Min Nonbonded Distance : 2.442 Molprobity Statistics. All-atom Clashscore : 12.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.22 % Favored : 96.78 % Rotamer: Outliers : 3.79 % Allowed : 26.64 % Favored : 69.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.70 % Cis-general : 0.00 % Twisted Proline : 0.26 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.32 (0.09), residues: 8108 helix: 0.87 (0.08), residues: 4148 sheet: -1.07 (0.28), residues: 280 loop : -0.34 (0.10), residues: 3680 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP F 262 HIS 0.011 0.001 HIS B 51 PHE 0.031 0.002 PHE B 631 TYR 0.037 0.002 TYR N 900 ARG 0.016 0.001 ARG I 248 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1888 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 274 poor density : 1614 time to evaluate : 5.481 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: A 10 ARG cc_start: 0.7309 (mtp-110) cc_final: 0.7063 (mtp-110) REVERT: A 14 TYR cc_start: 0.8374 (m-80) cc_final: 0.8147 (m-80) REVERT: A 39 GLN cc_start: 0.7951 (OUTLIER) cc_final: 0.7558 (mp10) REVERT: A 67 ARG cc_start: 0.7025 (mtt180) cc_final: 0.6755 (mtt180) REVERT: A 92 MET cc_start: 0.8404 (mtt) cc_final: 0.7984 (mtt) REVERT: A 246 LEU cc_start: 0.8324 (mt) cc_final: 0.8053 (mp) REVERT: A 286 LYS cc_start: 0.8066 (mttp) cc_final: 0.7794 (mttt) REVERT: A 352 LYS cc_start: 0.7789 (tppp) cc_final: 0.7538 (tppp) REVERT: A 477 ARG cc_start: 0.7592 (mtm180) cc_final: 0.7309 (ptm160) REVERT: A 481 HIS cc_start: 0.8136 (m-70) cc_final: 0.7658 (m-70) REVERT: A 482 ILE cc_start: 0.8736 (OUTLIER) cc_final: 0.8503 (mp) REVERT: A 491 ARG cc_start: 0.7977 (mmm160) cc_final: 0.7324 (tpt170) REVERT: A 873 TYR cc_start: 0.6615 (t80) cc_final: 0.6321 (t80) REVERT: A 912 PHE cc_start: 0.8222 (m-80) cc_final: 0.8007 (m-80) REVERT: A 914 GLU cc_start: 0.5580 (OUTLIER) cc_final: 0.5249 (pm20) REVERT: E 10 ARG cc_start: 0.7581 (mtp-110) cc_final: 0.7175 (mtp-110) REVERT: E 93 ILE cc_start: 0.8722 (OUTLIER) cc_final: 0.8503 (mt) REVERT: E 250 SER cc_start: 0.8054 (p) cc_final: 0.7771 (p) REVERT: E 251 THR cc_start: 0.7958 (m) cc_final: 0.7725 (m) REVERT: E 277 GLU cc_start: 0.7624 (tp30) cc_final: 0.7304 (tp30) REVERT: E 502 MET cc_start: 0.7954 (mmm) cc_final: 0.7736 (mmm) REVERT: E 542 MET cc_start: 0.6512 (OUTLIER) cc_final: 0.6194 (mtm) REVERT: E 546 ASP cc_start: 0.7375 (m-30) cc_final: 0.7078 (m-30) REVERT: E 890 ILE cc_start: 0.2536 (OUTLIER) cc_final: 0.2278 (tp) REVERT: E 1100 MET cc_start: 0.0142 (ttm) cc_final: -0.0206 (ttm) REVERT: E 1175 MET cc_start: 0.3111 (mpp) cc_final: 0.2910 (pmm) REVERT: E 1187 LEU cc_start: 0.6683 (OUTLIER) cc_final: 0.6440 (mp) REVERT: G 374 THR cc_start: 0.2720 (OUTLIER) cc_final: 0.2408 (t) REVERT: M 70 ASP cc_start: 0.7844 (m-30) cc_final: 0.7603 (m-30) REVERT: M 85 MET cc_start: 0.8437 (mmm) cc_final: 0.6992 (mmm) REVERT: M 282 GLU cc_start: 0.6672 (mm-30) cc_final: 0.6207 (tp30) REVERT: M 358 VAL cc_start: 0.5507 (OUTLIER) cc_final: 0.4594 (t) REVERT: M 382 GLU cc_start: 0.6467 (pm20) cc_final: 0.6180 (pm20) REVERT: M 481 HIS cc_start: 0.7489 (m-70) cc_final: 0.6965 (m90) REVERT: M 539 ILE cc_start: 0.8797 (OUTLIER) cc_final: 0.8588 (mp) REVERT: M 1100 MET cc_start: -0.2679 (mtm) cc_final: -0.2879 (mtm) REVERT: I 57 LEU cc_start: 0.8571 (OUTLIER) cc_final: 0.8354 (tp) REVERT: I 85 MET cc_start: 0.8260 (mmm) cc_final: 0.8016 (mmt) REVERT: I 86 ARG cc_start: 0.7871 (mmm160) cc_final: 0.7355 (mtp-110) REVERT: I 113 HIS cc_start: 0.7959 (m90) cc_final: 0.7548 (m90) REVERT: I 127 ASP cc_start: 0.7555 (m-30) cc_final: 0.6758 (m-30) REVERT: I 234 GLU cc_start: 0.7573 (mp0) cc_final: 0.7249 (mp0) REVERT: I 239 GLN cc_start: 0.7614 (tp40) cc_final: 0.6808 (tp-100) REVERT: I 274 GLN cc_start: 0.7954 (mt0) cc_final: 0.7684 (mt0) REVERT: I 290 ARG cc_start: 0.6816 (OUTLIER) cc_final: 0.6518 (ttm-80) REVERT: I 295 ARG cc_start: 0.7224 (mtp-110) cc_final: 0.7023 (mtm180) REVERT: I 318 LEU cc_start: 0.7885 (mm) cc_final: 0.7670 (mp) REVERT: I 502 MET cc_start: 0.6468 (OUTLIER) cc_final: 0.6159 (mpp) REVERT: I 543 LEU cc_start: 0.8347 (tm) cc_final: 0.8131 (tt) REVERT: I 812 GLU cc_start: -0.1955 (OUTLIER) cc_final: -0.3009 (pp20) REVERT: K 382 LEU cc_start: 0.0095 (OUTLIER) cc_final: -0.0312 (mm) REVERT: B 47 ASP cc_start: 0.7280 (m-30) cc_final: 0.6954 (m-30) REVERT: B 54 ARG cc_start: 0.7439 (mtp85) cc_final: 0.7117 (mtp85) REVERT: B 83 LYS cc_start: 0.8251 (mtmm) cc_final: 0.7961 (mtmt) REVERT: B 122 MET cc_start: 0.8203 (mmm) cc_final: 0.7669 (mmm) REVERT: B 141 GLN cc_start: 0.7567 (mm-40) cc_final: 0.7358 (mm110) REVERT: B 142 ASP cc_start: 0.7600 (t0) cc_final: 0.7400 (OUTLIER) REVERT: B 160 GLU cc_start: 0.7560 (mt-10) cc_final: 0.7163 (mt-10) REVERT: B 165 GLU cc_start: 0.7496 (mp0) cc_final: 0.7068 (mp0) REVERT: B 197 ASP cc_start: 0.7203 (m-30) cc_final: 0.6941 (m-30) REVERT: B 222 GLU cc_start: 0.7661 (mt-10) cc_final: 0.7094 (mt-10) REVERT: B 334 LEU cc_start: 0.8576 (OUTLIER) cc_final: 0.8334 (mp) REVERT: B 351 LYS cc_start: 0.7975 (mtmt) cc_final: 0.7536 (mtmt) REVERT: B 355 ILE cc_start: 0.8435 (OUTLIER) cc_final: 0.8151 (mm) REVERT: B 379 ARG cc_start: 0.7789 (ttm110) cc_final: 0.7407 (mtp85) REVERT: B 401 GLU cc_start: 0.7612 (mt-10) cc_final: 0.7408 (mp0) REVERT: B 439 LYS cc_start: 0.7216 (mmpt) cc_final: 0.6641 (mmtm) REVERT: B 463 ASP cc_start: 0.7720 (m-30) cc_final: 0.7471 (m-30) REVERT: B 465 ASP cc_start: 0.7575 (t0) cc_final: 0.7085 (t0) REVERT: B 505 ARG cc_start: 0.7838 (OUTLIER) cc_final: 0.7560 (ptm160) REVERT: B 507 GLN cc_start: 0.7196 (tt0) cc_final: 0.6950 (tt0) REVERT: B 527 GLN cc_start: 0.7982 (mt0) cc_final: 0.7755 (mt0) REVERT: B 571 LYS cc_start: 0.7660 (mttp) cc_final: 0.7318 (mttp) REVERT: B 589 GLN cc_start: 0.7529 (mp10) cc_final: 0.6682 (mp10) REVERT: B 635 LEU cc_start: 0.7939 (tp) cc_final: 0.7607 (mm) REVERT: B 643 LYS cc_start: 0.8031 (OUTLIER) cc_final: 0.7605 (ttmm) REVERT: B 669 ASP cc_start: 0.7201 (t0) cc_final: 0.6609 (t0) REVERT: B 713 ASP cc_start: 0.8005 (m-30) cc_final: 0.7765 (p0) REVERT: B 742 ILE cc_start: 0.8488 (mt) cc_final: 0.8249 (mp) REVERT: B 777 LYS cc_start: 0.8145 (mtmm) cc_final: 0.7915 (mtpm) REVERT: B 780 LEU cc_start: 0.8012 (tp) cc_final: 0.7718 (tt) REVERT: B 788 PHE cc_start: 0.7979 (m-80) cc_final: 0.7436 (m-80) REVERT: B 789 THR cc_start: 0.8162 (m) cc_final: 0.7755 (p) REVERT: B 794 SER cc_start: 0.8255 (OUTLIER) cc_final: 0.7834 (p) REVERT: B 818 GLU cc_start: 0.7299 (mp0) cc_final: 0.7006 (tp30) REVERT: B 820 GLU cc_start: 0.7255 (OUTLIER) cc_final: 0.6958 (mp0) REVERT: B 821 VAL cc_start: 0.8687 (t) cc_final: 0.8417 (p) REVERT: B 829 ARG cc_start: 0.7135 (ttt-90) cc_final: 0.6875 (ttt-90) REVERT: B 852 GLU cc_start: 0.7788 (tt0) cc_final: 0.7405 (tt0) REVERT: B 864 ASN cc_start: 0.7794 (t0) cc_final: 0.7331 (t0) REVERT: B 885 TYR cc_start: 0.7549 (t80) cc_final: 0.7256 (t80) REVERT: B 913 ASP cc_start: 0.7192 (m-30) cc_final: 0.6833 (m-30) REVERT: B 915 LEU cc_start: 0.7616 (OUTLIER) cc_final: 0.7347 (mt) REVERT: B 922 ARG cc_start: 0.7131 (ttm170) cc_final: 0.6731 (ttm170) REVERT: B 925 LEU cc_start: 0.7615 (tp) cc_final: 0.7389 (tm) REVERT: B 970 SER cc_start: 0.8144 (m) cc_final: 0.7738 (m) REVERT: B 971 ASP cc_start: 0.7437 (m-30) cc_final: 0.7102 (m-30) REVERT: B 995 TYR cc_start: 0.8154 (t80) cc_final: 0.7858 (t80) REVERT: B 1004 MET cc_start: 0.8124 (mmp) cc_final: 0.7872 (tpp) REVERT: B 1029 LYS cc_start: 0.7659 (tttt) cc_final: 0.7416 (tttt) REVERT: B 1030 GLU cc_start: 0.7283 (tt0) cc_final: 0.7016 (tt0) REVERT: B 1051 MET cc_start: 0.7622 (mtp) cc_final: 0.7398 (mtm) REVERT: B 1063 ARG cc_start: 0.7243 (tpp80) cc_final: 0.7025 (tpp80) REVERT: B 1068 TYR cc_start: 0.8135 (m-80) cc_final: 0.7179 (m-80) REVERT: B 1081 GLU cc_start: 0.7386 (tt0) cc_final: 0.6996 (tt0) REVERT: F 74 LYS cc_start: 0.8187 (mmtm) cc_final: 0.7881 (mmmt) REVERT: F 81 LYS cc_start: 0.8248 (ttmt) cc_final: 0.7822 (ttpp) REVERT: F 138 GLN cc_start: 0.7516 (mt0) cc_final: 0.7293 (mt0) REVERT: F 152 VAL cc_start: 0.8417 (t) cc_final: 0.8131 (m) REVERT: F 161 LEU cc_start: 0.8008 (tp) cc_final: 0.7692 (tt) REVERT: F 162 LEU cc_start: 0.7825 (mt) cc_final: 0.7581 (mp) REVERT: F 166 GLU cc_start: 0.7477 (mt-10) cc_final: 0.7158 (mt-10) REVERT: F 286 GLU cc_start: 0.7270 (tm-30) cc_final: 0.6986 (tp30) REVERT: F 327 LYS cc_start: 0.8034 (ttmt) cc_final: 0.7721 (ttpt) REVERT: F 338 TYR cc_start: 0.7612 (t80) cc_final: 0.7245 (t80) REVERT: F 343 GLU cc_start: 0.7326 (tt0) cc_final: 0.7032 (tt0) REVERT: F 411 TYR cc_start: 0.8226 (p90) cc_final: 0.7931 (p90) REVERT: F 423 ASN cc_start: 0.7672 (t0) cc_final: 0.7067 (t0) REVERT: F 428 LYS cc_start: 0.8391 (tttt) cc_final: 0.7821 (ttpp) REVERT: F 433 ASN cc_start: 0.7658 (OUTLIER) cc_final: 0.7239 (p0) REVERT: F 439 LYS cc_start: 0.7093 (mmtp) cc_final: 0.6573 (mmtt) REVERT: F 440 LEU cc_start: 0.8414 (OUTLIER) cc_final: 0.8162 (mp) REVERT: F 491 ASN cc_start: 0.7885 (t0) cc_final: 0.7072 (t0) REVERT: F 513 TYR cc_start: 0.7966 (m-80) cc_final: 0.7529 (m-80) REVERT: F 521 GLN cc_start: 0.8021 (tt0) cc_final: 0.7686 (tt0) REVERT: F 527 GLN cc_start: 0.7787 (mt0) cc_final: 0.7528 (mt0) REVERT: F 589 GLN cc_start: 0.7199 (mp10) cc_final: 0.6890 (mt0) REVERT: F 635 LEU cc_start: 0.7882 (OUTLIER) cc_final: 0.7660 (mm) REVERT: F 642 LYS cc_start: 0.7474 (tttt) cc_final: 0.7176 (ttpp) REVERT: F 684 SER cc_start: 0.8270 (p) cc_final: 0.7941 (m) REVERT: F 687 GLU cc_start: 0.6715 (tt0) cc_final: 0.6327 (tt0) REVERT: F 761 THR cc_start: 0.7552 (p) cc_final: 0.7273 (t) REVERT: F 767 GLU cc_start: 0.7508 (mm-30) cc_final: 0.7137 (mm-30) REVERT: F 780 LEU cc_start: 0.7964 (tt) cc_final: 0.7653 (tm) REVERT: F 790 GLN cc_start: 0.7946 (mt0) cc_final: 0.7407 (mm-40) REVERT: F 818 GLU cc_start: 0.7379 (OUTLIER) cc_final: 0.6633 (mp0) REVERT: F 835 ILE cc_start: 0.7882 (tt) cc_final: 0.7493 (tt) REVERT: F 845 ARG cc_start: 0.7363 (ttp-110) cc_final: 0.6913 (ptm-80) REVERT: F 846 GLU cc_start: 0.7202 (mm-30) cc_final: 0.6707 (mm-30) REVERT: F 869 SER cc_start: 0.8242 (t) cc_final: 0.7666 (p) REVERT: F 881 HIS cc_start: 0.7836 (t70) cc_final: 0.7306 (t70) REVERT: F 883 MET cc_start: 0.7649 (mtt) cc_final: 0.7201 (mtm) REVERT: F 885 TYR cc_start: 0.7360 (t80) cc_final: 0.6353 (t80) REVERT: F 898 ASP cc_start: 0.7371 (t0) cc_final: 0.6999 (t0) REVERT: F 914 ILE cc_start: 0.7603 (pt) cc_final: 0.7307 (mt) REVERT: F 929 GLN cc_start: 0.7128 (tt0) cc_final: 0.6825 (tt0) REVERT: F 951 ARG cc_start: 0.7921 (OUTLIER) cc_final: 0.7490 (mmm-85) REVERT: F 952 THR cc_start: 0.7627 (t) cc_final: 0.7321 (p) REVERT: F 957 ILE cc_start: 0.8107 (mt) cc_final: 0.7710 (tt) REVERT: F 977 MET cc_start: 0.7263 (tpp) cc_final: 0.6937 (tpp) REVERT: F 992 GLN cc_start: 0.7548 (OUTLIER) cc_final: 0.7113 (mp10) REVERT: F 994 GLN cc_start: 0.7980 (OUTLIER) cc_final: 0.7455 (mt0) REVERT: F 1011 GLU cc_start: 0.7326 (tt0) cc_final: 0.7036 (tt0) REVERT: F 1081 GLU cc_start: 0.7331 (tt0) cc_final: 0.7128 (tt0) REVERT: J 65 SER cc_start: 0.8232 (t) cc_final: 0.7902 (p) REVERT: J 74 LYS cc_start: 0.8219 (mmtp) cc_final: 0.7893 (mmmt) REVERT: J 80 GLN cc_start: 0.7524 (mt0) cc_final: 0.6973 (mt0) REVERT: J 85 GLN cc_start: 0.7436 (OUTLIER) cc_final: 0.7116 (tt0) REVERT: J 159 ASP cc_start: 0.7515 (m-30) cc_final: 0.7265 (m-30) REVERT: J 170 LEU cc_start: 0.7852 (tp) cc_final: 0.7643 (tp) REVERT: J 223 ARG cc_start: 0.8046 (mmt90) cc_final: 0.7453 (mtt-85) REVERT: J 229 ASN cc_start: 0.7897 (m110) cc_final: 0.7691 (m110) REVERT: J 241 LEU cc_start: 0.8393 (mt) cc_final: 0.8159 (mm) REVERT: J 274 ARG cc_start: 0.7225 (mmt90) cc_final: 0.6999 (mmt90) REVERT: J 286 GLU cc_start: 0.7122 (tm-30) cc_final: 0.6902 (tt0) REVERT: J 297 LEU cc_start: 0.8232 (mt) cc_final: 0.7963 (mm) REVERT: J 309 ASP cc_start: 0.7051 (t0) cc_final: 0.6788 (t0) REVERT: J 336 ASP cc_start: 0.7220 (t0) cc_final: 0.6975 (t0) REVERT: J 343 GLU cc_start: 0.6953 (tt0) cc_final: 0.6722 (tt0) REVERT: J 344 ASP cc_start: 0.7541 (t70) cc_final: 0.6978 (t0) REVERT: J 349 TYR cc_start: 0.7382 (m-10) cc_final: 0.6922 (m-10) REVERT: J 351 LYS cc_start: 0.8141 (mtmt) cc_final: 0.7600 (mtmm) REVERT: J 372 MET cc_start: 0.8099 (mmm) cc_final: 0.7810 (mmp) REVERT: J 383 LYS cc_start: 0.7900 (mtpp) cc_final: 0.7559 (mtpp) REVERT: J 391 LEU cc_start: 0.8366 (mt) cc_final: 0.8088 (mp) REVERT: J 411 TYR cc_start: 0.7839 (p90) cc_final: 0.7523 (p90) REVERT: J 418 GLU cc_start: 0.6668 (mm-30) cc_final: 0.6393 (mm-30) REVERT: J 428 LYS cc_start: 0.8153 (tttt) cc_final: 0.7788 (ttmm) REVERT: J 456 ASP cc_start: 0.7194 (m-30) cc_final: 0.6886 (m-30) REVERT: J 474 LYS cc_start: 0.7452 (ptmm) cc_final: 0.7001 (ptmm) REVERT: J 491 ASN cc_start: 0.7833 (t0) cc_final: 0.7331 (t0) REVERT: J 502 GLU cc_start: 0.7364 (tt0) cc_final: 0.6942 (tt0) REVERT: J 519 THR cc_start: 0.8395 (OUTLIER) cc_final: 0.8027 (t) REVERT: J 555 ARG cc_start: 0.7267 (mtp180) cc_final: 0.6973 (mtp180) REVERT: J 589 GLN cc_start: 0.7355 (mm-40) cc_final: 0.7019 (mt0) REVERT: J 603 GLN cc_start: 0.7591 (mt0) cc_final: 0.7218 (mt0) REVERT: J 630 ARG cc_start: 0.7744 (OUTLIER) cc_final: 0.7429 (mtt-85) REVERT: J 740 GLN cc_start: 0.8014 (mt0) cc_final: 0.7572 (mt0) REVERT: J 742 ILE cc_start: 0.8036 (mt) cc_final: 0.7760 (mp) REVERT: J 755 PHE cc_start: 0.7517 (t80) cc_final: 0.7291 (t80) REVERT: J 767 GLU cc_start: 0.7319 (mm-30) cc_final: 0.7067 (mm-30) REVERT: J 768 ARG cc_start: 0.7757 (ttm110) cc_final: 0.7416 (ttm110) REVERT: J 772 ARG cc_start: 0.8080 (tpp80) cc_final: 0.7742 (mtm-85) REVERT: J 782 VAL cc_start: 0.8423 (OUTLIER) cc_final: 0.8160 (p) REVERT: J 789 THR cc_start: 0.8240 (OUTLIER) cc_final: 0.7983 (p) REVERT: J 802 THR cc_start: 0.8143 (OUTLIER) cc_final: 0.7731 (p) REVERT: J 818 GLU cc_start: 0.7200 (mp0) cc_final: 0.6597 (mp0) REVERT: J 823 SER cc_start: 0.8378 (p) cc_final: 0.7929 (t) REVERT: J 824 ASN cc_start: 0.7789 (t0) cc_final: 0.7417 (t0) REVERT: J 830 VAL cc_start: 0.8261 (t) cc_final: 0.8023 (p) REVERT: J 843 ASP cc_start: 0.7437 (t0) cc_final: 0.7124 (t0) REVERT: J 846 GLU cc_start: 0.7441 (mm-30) cc_final: 0.7170 (mm-30) REVERT: J 886 GLU cc_start: 0.7214 (tp30) cc_final: 0.6803 (tp30) REVERT: J 898 ASP cc_start: 0.7703 (OUTLIER) cc_final: 0.7477 (t0) REVERT: J 911 LEU cc_start: 0.7821 (tt) cc_final: 0.7552 (tm) REVERT: J 913 ASP cc_start: 0.6968 (m-30) cc_final: 0.6595 (m-30) REVERT: J 916 GLN cc_start: 0.8244 (mm110) cc_final: 0.7972 (mm-40) REVERT: J 925 LEU cc_start: 0.8104 (tt) cc_final: 0.7852 (tm) REVERT: J 933 SER cc_start: 0.8091 (OUTLIER) cc_final: 0.7860 (m) REVERT: J 958 VAL cc_start: 0.8113 (OUTLIER) cc_final: 0.7707 (p) REVERT: J 969 LEU cc_start: 0.8256 (mt) cc_final: 0.8037 (mm) REVERT: J 970 SER cc_start: 0.8354 (m) cc_final: 0.8073 (m) REVERT: J 974 MET cc_start: 0.7064 (ttm) cc_final: 0.6789 (ttm) REVERT: J 1021 LYS cc_start: 0.8059 (mttt) cc_final: 0.7699 (mtmm) REVERT: J 1051 MET cc_start: 0.7360 (mtp) cc_final: 0.6914 (ttm) REVERT: J 1071 LYS cc_start: 0.7773 (mttt) cc_final: 0.7354 (mtpm) REVERT: J 1079 GLU cc_start: 0.7218 (tt0) cc_final: 0.6976 (tt0) REVERT: J 1081 GLU cc_start: 0.7293 (tt0) cc_final: 0.6977 (tm-30) REVERT: J 1082 VAL cc_start: 0.7957 (m) cc_final: 0.7057 (m) REVERT: J 1083 LYS cc_start: 0.7841 (mmtm) cc_final: 0.6341 (mmtm) REVERT: N 74 LYS cc_start: 0.8273 (mmpt) cc_final: 0.8059 (mmmt) REVERT: N 81 LYS cc_start: 0.7918 (ttmt) cc_final: 0.7421 (mtmm) REVERT: N 85 GLN cc_start: 0.7798 (OUTLIER) cc_final: 0.7287 (tt0) REVERT: N 104 ILE cc_start: 0.8107 (mt) cc_final: 0.7738 (tt) REVERT: N 142 ASP cc_start: 0.7390 (t0) cc_final: 0.7021 (t0) REVERT: N 211 ARG cc_start: 0.7855 (mmm-85) cc_final: 0.7490 (mpt-90) REVERT: N 257 ASN cc_start: 0.8339 (OUTLIER) cc_final: 0.8072 (p0) REVERT: N 293 ASP cc_start: 0.7505 (t0) cc_final: 0.7271 (m-30) REVERT: N 315 GLN cc_start: 0.7896 (tt0) cc_final: 0.7541 (mt0) REVERT: N 318 ASP cc_start: 0.7054 (m-30) cc_final: 0.6851 (m-30) REVERT: N 331 LYS cc_start: 0.8363 (mttt) cc_final: 0.7975 (mttm) REVERT: N 343 GLU cc_start: 0.7419 (tt0) cc_final: 0.7198 (tt0) REVERT: N 344 ASP cc_start: 0.7598 (t70) cc_final: 0.7204 (t0) REVERT: N 362 GLU cc_start: 0.7269 (OUTLIER) cc_final: 0.6856 (mt-10) REVERT: N 389 GLN cc_start: 0.7334 (tp40) cc_final: 0.7025 (tt0) REVERT: N 399 THR cc_start: 0.8020 (OUTLIER) cc_final: 0.7625 (p) REVERT: N 401 GLU cc_start: 0.7411 (mp0) cc_final: 0.6870 (mp0) REVERT: N 427 GLN cc_start: 0.8085 (mm110) cc_final: 0.7845 (mm-40) REVERT: N 428 LYS cc_start: 0.8170 (tttt) cc_final: 0.7778 (ttpp) REVERT: N 436 ARG cc_start: 0.7020 (mtp180) cc_final: 0.6729 (mtp180) REVERT: N 439 LYS cc_start: 0.6537 (OUTLIER) cc_final: 0.5840 (mttp) REVERT: N 462 LYS cc_start: 0.7929 (ttpt) cc_final: 0.7553 (ttpt) REVERT: N 492 ASP cc_start: 0.6919 (p0) cc_final: 0.6619 (p0) REVERT: N 533 GLU cc_start: 0.7517 (OUTLIER) cc_final: 0.7279 (tp30) REVERT: N 591 VAL cc_start: 0.8147 (OUTLIER) cc_final: 0.7921 (t) REVERT: N 597 ASP cc_start: 0.6931 (m-30) cc_final: 0.6664 (t0) REVERT: N 624 ASP cc_start: 0.7893 (m-30) cc_final: 0.7645 (m-30) REVERT: N 635 LEU cc_start: 0.8526 (OUTLIER) cc_final: 0.8044 (mm) REVERT: N 643 LYS cc_start: 0.7756 (tttt) cc_final: 0.7509 (tttt) REVERT: N 666 GLU cc_start: 0.6819 (tt0) cc_final: 0.6462 (tt0) REVERT: N 682 PHE cc_start: 0.8119 (m-80) cc_final: 0.7555 (m-80) REVERT: N 728 LEU cc_start: 0.8401 (tt) cc_final: 0.8042 (tm) REVERT: N 729 GLN cc_start: 0.8591 (tp40) cc_final: 0.7997 (tp40) REVERT: N 740 GLN cc_start: 0.8101 (mt0) cc_final: 0.7454 (mt0) REVERT: N 746 ILE cc_start: 0.8019 (tp) cc_final: 0.7742 (pp) REVERT: N 755 PHE cc_start: 0.7532 (t80) cc_final: 0.7311 (t80) REVERT: N 757 THR cc_start: 0.8815 (t) cc_final: 0.8499 (p) REVERT: N 772 ARG cc_start: 0.7914 (mtp180) cc_final: 0.7628 (mtp180) REVERT: N 789 THR cc_start: 0.8013 (m) cc_final: 0.7510 (p) REVERT: N 791 LYS cc_start: 0.7983 (mmtp) cc_final: 0.7330 (mmtp) REVERT: N 818 GLU cc_start: 0.7278 (mp0) cc_final: 0.6622 (mp0) REVERT: N 837 TYR cc_start: 0.7758 (m-80) cc_final: 0.7441 (m-80) REVERT: N 846 GLU cc_start: 0.6973 (mm-30) cc_final: 0.6462 (mm-30) REVERT: N 864 ASN cc_start: 0.7539 (t0) cc_final: 0.7040 (p0) REVERT: N 866 GLU cc_start: 0.7556 (mt-10) cc_final: 0.7284 (mp0) REVERT: N 871 MET cc_start: 0.7888 (mtt) cc_final: 0.7516 (mtt) REVERT: N 873 LYS cc_start: 0.7853 (mtmt) cc_final: 0.7612 (mtpp) REVERT: N 885 TYR cc_start: 0.7763 (t80) cc_final: 0.7033 (t80) REVERT: N 886 GLU cc_start: 0.7176 (tp30) cc_final: 0.6711 (tp30) REVERT: N 900 TYR cc_start: 0.7745 (m-80) cc_final: 0.7360 (m-10) REVERT: N 913 ASP cc_start: 0.7343 (m-30) cc_final: 0.6940 (m-30) REVERT: N 922 ARG cc_start: 0.6967 (ttm110) cc_final: 0.6519 (ttm110) REVERT: N 923 CYS cc_start: 0.7166 (m) cc_final: 0.6373 (p) REVERT: N 929 GLN cc_start: 0.7905 (tp40) cc_final: 0.7549 (tm-30) REVERT: N 935 ASN cc_start: 0.8121 (m-40) cc_final: 0.7915 (m-40) REVERT: N 950 GLU cc_start: 0.7506 (mm-30) cc_final: 0.7249 (mt-10) REVERT: N 981 LEU cc_start: 0.7920 (mt) cc_final: 0.7641 (mp) REVERT: N 991 ASP cc_start: 0.7190 (t70) cc_final: 0.6477 (t70) REVERT: N 992 GLN cc_start: 0.7606 (mm110) cc_final: 0.7306 (mp10) REVERT: N 1004 MET cc_start: 0.7941 (tpp) cc_final: 0.7546 (mmm) REVERT: N 1007 SER cc_start: 0.8123 (m) cc_final: 0.7891 (p) REVERT: N 1008 ILE cc_start: 0.7809 (mm) cc_final: 0.7607 (mm) REVERT: N 1017 GLU cc_start: 0.7203 (tt0) cc_final: 0.6714 (tm-30) REVERT: N 1066 CYS cc_start: 0.7520 (m) cc_final: 0.7128 (t) REVERT: N 1081 GLU cc_start: 0.7366 (tt0) cc_final: 0.7046 (tm-30) outliers start: 274 outliers final: 165 residues processed: 1758 average time/residue: 1.5083 time to fit residues: 3443.9276 Evaluate side-chains 1792 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 210 poor density : 1582 time to evaluate : 5.460 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 GLN Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 253 LYS Chi-restraints excluded: chain A residue 358 VAL Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 482 ILE Chi-restraints excluded: chain A residue 501 HIS Chi-restraints excluded: chain A residue 516 THR Chi-restraints excluded: chain A residue 546 ASP Chi-restraints excluded: chain A residue 604 LEU Chi-restraints excluded: chain A residue 606 GLU Chi-restraints excluded: chain A residue 608 LEU Chi-restraints excluded: chain A residue 805 THR Chi-restraints excluded: chain A residue 837 VAL Chi-restraints excluded: chain A residue 866 THR Chi-restraints excluded: chain A residue 914 GLU Chi-restraints excluded: chain A residue 1067 VAL Chi-restraints excluded: chain A residue 1200 MET Chi-restraints excluded: chain A residue 1217 HIS Chi-restraints excluded: chain C residue 329 THR Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 374 THR Chi-restraints excluded: chain E residue 69 GLU Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 135 LEU Chi-restraints excluded: chain E residue 159 LEU Chi-restraints excluded: chain E residue 284 ILE Chi-restraints excluded: chain E residue 323 ASN Chi-restraints excluded: chain E residue 330 LEU Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 375 VAL Chi-restraints excluded: chain E residue 393 VAL Chi-restraints excluded: chain E residue 438 VAL Chi-restraints excluded: chain E residue 484 SER Chi-restraints excluded: chain E residue 542 MET Chi-restraints excluded: chain E residue 568 HIS Chi-restraints excluded: chain E residue 570 MET Chi-restraints excluded: chain E residue 581 SER Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 789 MET Chi-restraints excluded: chain E residue 852 LYS Chi-restraints excluded: chain E residue 890 ILE Chi-restraints excluded: chain E residue 926 VAL Chi-restraints excluded: chain E residue 937 CYS Chi-restraints excluded: chain E residue 1136 MET Chi-restraints excluded: chain E residue 1145 ILE Chi-restraints excluded: chain E residue 1176 LEU Chi-restraints excluded: chain E residue 1187 LEU Chi-restraints excluded: chain E residue 1200 MET Chi-restraints excluded: chain G residue 374 THR Chi-restraints excluded: chain M residue 21 THR Chi-restraints excluded: chain M residue 108 THR Chi-restraints excluded: chain M residue 169 VAL Chi-restraints excluded: chain M residue 245 LEU Chi-restraints excluded: chain M residue 352 LYS Chi-restraints excluded: chain M residue 358 VAL Chi-restraints excluded: chain M residue 412 LEU Chi-restraints excluded: chain M residue 423 ILE Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain M residue 493 LYS Chi-restraints excluded: chain M residue 539 ILE Chi-restraints excluded: chain M residue 567 SER Chi-restraints excluded: chain M residue 568 HIS Chi-restraints excluded: chain M residue 586 LEU Chi-restraints excluded: chain M residue 598 ARG Chi-restraints excluded: chain M residue 604 LEU Chi-restraints excluded: chain M residue 788 THR Chi-restraints excluded: chain M residue 920 ILE Chi-restraints excluded: chain M residue 1211 VAL Chi-restraints excluded: chain I residue 36 SER Chi-restraints excluded: chain I residue 57 LEU Chi-restraints excluded: chain I residue 69 GLU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 200 SER Chi-restraints excluded: chain I residue 290 ARG Chi-restraints excluded: chain I residue 336 ILE Chi-restraints excluded: chain I residue 351 TYR Chi-restraints excluded: chain I residue 368 LEU Chi-restraints excluded: chain I residue 440 VAL Chi-restraints excluded: chain I residue 463 GLU Chi-restraints excluded: chain I residue 502 MET Chi-restraints excluded: chain I residue 507 THR Chi-restraints excluded: chain I residue 539 ILE Chi-restraints excluded: chain I residue 547 LEU Chi-restraints excluded: chain I residue 551 CYS Chi-restraints excluded: chain I residue 562 ILE Chi-restraints excluded: chain I residue 812 GLU Chi-restraints excluded: chain I residue 832 ILE Chi-restraints excluded: chain I residue 898 MET Chi-restraints excluded: chain I residue 903 MET Chi-restraints excluded: chain I residue 1136 MET Chi-restraints excluded: chain K residue 374 THR Chi-restraints excluded: chain K residue 382 LEU Chi-restraints excluded: chain B residue 43 GLU Chi-restraints excluded: chain B residue 56 VAL Chi-restraints excluded: chain B residue 88 LEU Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 227 TYR Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 355 ILE Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 400 THR Chi-restraints excluded: chain B residue 505 ARG Chi-restraints excluded: chain B residue 523 VAL Chi-restraints excluded: chain B residue 626 ILE Chi-restraints excluded: chain B residue 643 LYS Chi-restraints excluded: chain B residue 645 ILE Chi-restraints excluded: chain B residue 775 SER Chi-restraints excluded: chain B residue 782 VAL Chi-restraints excluded: chain B residue 794 SER Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain B residue 867 LEU Chi-restraints excluded: chain B residue 869 SER Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 973 THR Chi-restraints excluded: chain B residue 998 ILE Chi-restraints excluded: chain B residue 1092 ILE Chi-restraints excluded: chain F residue 88 LEU Chi-restraints excluded: chain F residue 104 ILE Chi-restraints excluded: chain F residue 105 ASP Chi-restraints excluded: chain F residue 220 VAL Chi-restraints excluded: chain F residue 227 TYR Chi-restraints excluded: chain F residue 234 LEU Chi-restraints excluded: chain F residue 269 LEU Chi-restraints excluded: chain F residue 283 LEU Chi-restraints excluded: chain F residue 307 LEU Chi-restraints excluded: chain F residue 340 THR Chi-restraints excluded: chain F residue 341 SER Chi-restraints excluded: chain F residue 415 ASP Chi-restraints excluded: chain F residue 433 ASN Chi-restraints excluded: chain F residue 440 LEU Chi-restraints excluded: chain F residue 505 ARG Chi-restraints excluded: chain F residue 571 LYS Chi-restraints excluded: chain F residue 594 LEU Chi-restraints excluded: chain F residue 596 ASP Chi-restraints excluded: chain F residue 616 LEU Chi-restraints excluded: chain F residue 635 LEU Chi-restraints excluded: chain F residue 637 MET Chi-restraints excluded: chain F residue 653 VAL Chi-restraints excluded: chain F residue 757 THR Chi-restraints excluded: chain F residue 771 ARG Chi-restraints excluded: chain F residue 777 LYS Chi-restraints excluded: chain F residue 804 LEU Chi-restraints excluded: chain F residue 818 GLU Chi-restraints excluded: chain F residue 853 LEU Chi-restraints excluded: chain F residue 888 GLN Chi-restraints excluded: chain F residue 899 LEU Chi-restraints excluded: chain F residue 939 THR Chi-restraints excluded: chain F residue 951 ARG Chi-restraints excluded: chain F residue 956 ILE Chi-restraints excluded: chain F residue 992 GLN Chi-restraints excluded: chain F residue 994 GLN Chi-restraints excluded: chain F residue 1022 VAL Chi-restraints excluded: chain F residue 1041 ARG Chi-restraints excluded: chain F residue 1079 GLU Chi-restraints excluded: chain J residue 56 VAL Chi-restraints excluded: chain J residue 85 GLN Chi-restraints excluded: chain J residue 152 VAL Chi-restraints excluded: chain J residue 188 SER Chi-restraints excluded: chain J residue 225 SER Chi-restraints excluded: chain J residue 227 TYR Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 273 ASN Chi-restraints excluded: chain J residue 310 GLU Chi-restraints excluded: chain J residue 399 THR Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain J residue 519 THR Chi-restraints excluded: chain J residue 593 LEU Chi-restraints excluded: chain J residue 594 LEU Chi-restraints excluded: chain J residue 630 ARG Chi-restraints excluded: chain J residue 746 ILE Chi-restraints excluded: chain J residue 782 VAL Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 802 THR Chi-restraints excluded: chain J residue 845 ARG Chi-restraints excluded: chain J residue 867 LEU Chi-restraints excluded: chain J residue 898 ASP Chi-restraints excluded: chain J residue 933 SER Chi-restraints excluded: chain J residue 958 VAL Chi-restraints excluded: chain J residue 977 MET Chi-restraints excluded: chain J residue 1017 GLU Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain N residue 85 GLN Chi-restraints excluded: chain N residue 225 SER Chi-restraints excluded: chain N residue 257 ASN Chi-restraints excluded: chain N residue 362 GLU Chi-restraints excluded: chain N residue 399 THR Chi-restraints excluded: chain N residue 432 SER Chi-restraints excluded: chain N residue 439 LYS Chi-restraints excluded: chain N residue 467 VAL Chi-restraints excluded: chain N residue 505 ARG Chi-restraints excluded: chain N residue 523 VAL Chi-restraints excluded: chain N residue 533 GLU Chi-restraints excluded: chain N residue 582 LEU Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 599 LYS Chi-restraints excluded: chain N residue 635 LEU Chi-restraints excluded: chain N residue 649 VAL Chi-restraints excluded: chain N residue 656 LEU Chi-restraints excluded: chain N residue 660 ILE Chi-restraints excluded: chain N residue 664 VAL Chi-restraints excluded: chain N residue 732 ASN Chi-restraints excluded: chain N residue 782 VAL Chi-restraints excluded: chain N residue 888 GLN Chi-restraints excluded: chain N residue 897 LEU Chi-restraints excluded: chain N residue 977 MET Chi-restraints excluded: chain N residue 994 GLN Chi-restraints excluded: chain N residue 998 ILE Chi-restraints excluded: chain N residue 1092 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 715 optimal weight: 0.7980 chunk 753 optimal weight: 0.6980 chunk 687 optimal weight: 2.9990 chunk 732 optimal weight: 1.9990 chunk 441 optimal weight: 0.9990 chunk 319 optimal weight: 0.7980 chunk 575 optimal weight: 2.9990 chunk 224 optimal weight: 0.9990 chunk 662 optimal weight: 0.7980 chunk 693 optimal weight: 1.9990 chunk 730 optimal weight: 0.5980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 129 GLN ** A 191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 243 ASN A 388 HIS ** A 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 236 GLN E 501 HIS ** E1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 64 ASN ** I 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 288 GLN I 388 HIS I 427 ASN ** I 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 933 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1073 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 612 HIS B 832 GLN B 863 ASN B 916 GLN ** B 929 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 994 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1056 ASN ** F 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 433 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 544 ASN F 612 HIS F 754 ASN F 840 ASN ** J 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 427 GLN ** J 491 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 544 ASN ** J 824 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 257 ASN N 381 ASN ** N 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 809 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 856 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 947 GLN N 966 GLN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6524 moved from start: 0.4530 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.069 67284 Z= 0.279 Angle : 0.653 15.556 91140 Z= 0.331 Chirality : 0.044 0.252 10172 Planarity : 0.005 0.076 11688 Dihedral : 6.018 132.474 9061 Min Nonbonded Distance : 2.434 Molprobity Statistics. All-atom Clashscore : 13.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.32 % Favored : 96.68 % Rotamer: Outliers : 3.80 % Allowed : 26.99 % Favored : 69.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.70 % Cis-general : 0.00 % Twisted Proline : 0.26 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.35 (0.09), residues: 8108 helix: 0.91 (0.08), residues: 4120 sheet: -1.07 (0.27), residues: 280 loop : -0.33 (0.10), residues: 3708 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP F 262 HIS 0.011 0.001 HIS B 51 PHE 0.026 0.002 PHE J 803 TYR 0.041 0.002 TYR N 900 ARG 0.019 0.001 ARG I 248 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1874 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 275 poor density : 1599 time to evaluate : 5.679 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 ARG cc_start: 0.7304 (mtp-110) cc_final: 0.7042 (mtp-110) REVERT: A 14 TYR cc_start: 0.8385 (m-80) cc_final: 0.8099 (m-80) REVERT: A 39 GLN cc_start: 0.7950 (OUTLIER) cc_final: 0.7580 (mp10) REVERT: A 67 ARG cc_start: 0.7012 (mtt180) cc_final: 0.6739 (mtt180) REVERT: A 246 LEU cc_start: 0.8335 (mt) cc_final: 0.8050 (mp) REVERT: A 286 LYS cc_start: 0.8034 (mttp) cc_final: 0.7786 (mttt) REVERT: A 298 ARG cc_start: 0.7581 (mpt-90) cc_final: 0.7373 (mpp-170) REVERT: A 352 LYS cc_start: 0.7691 (tppp) cc_final: 0.7461 (tppp) REVERT: A 477 ARG cc_start: 0.7601 (mtm180) cc_final: 0.7325 (ptm160) REVERT: A 481 HIS cc_start: 0.8134 (m-70) cc_final: 0.7671 (m-70) REVERT: A 873 TYR cc_start: 0.6652 (t80) cc_final: 0.6359 (t80) REVERT: A 914 GLU cc_start: 0.5563 (OUTLIER) cc_final: 0.5314 (pm20) REVERT: A 933 HIS cc_start: 0.5335 (OUTLIER) cc_final: 0.5084 (p-80) REVERT: E 10 ARG cc_start: 0.7568 (mtp-110) cc_final: 0.7168 (mtp-110) REVERT: E 93 ILE cc_start: 0.8715 (OUTLIER) cc_final: 0.8493 (mt) REVERT: E 120 THR cc_start: 0.7925 (p) cc_final: 0.7680 (t) REVERT: E 250 SER cc_start: 0.8030 (p) cc_final: 0.7766 (p) REVERT: E 251 THR cc_start: 0.7995 (m) cc_final: 0.7768 (m) REVERT: E 277 GLU cc_start: 0.7620 (tp30) cc_final: 0.7303 (tp30) REVERT: E 322 GLU cc_start: 0.7549 (tm-30) cc_final: 0.7339 (tm-30) REVERT: E 323 ASN cc_start: 0.7506 (OUTLIER) cc_final: 0.7268 (m-40) REVERT: E 502 MET cc_start: 0.7960 (mmm) cc_final: 0.7712 (mmm) REVERT: E 542 MET cc_start: 0.6518 (OUTLIER) cc_final: 0.6166 (mtm) REVERT: E 546 ASP cc_start: 0.7334 (m-30) cc_final: 0.7037 (m-30) REVERT: E 890 ILE cc_start: 0.2436 (OUTLIER) cc_final: 0.2186 (tp) REVERT: E 1100 MET cc_start: 0.0170 (ttm) cc_final: -0.0096 (ttm) REVERT: E 1187 LEU cc_start: 0.6694 (OUTLIER) cc_final: 0.6444 (mp) REVERT: G 374 THR cc_start: 0.2672 (OUTLIER) cc_final: 0.2365 (t) REVERT: M 67 ARG cc_start: 0.6550 (mtt90) cc_final: 0.6333 (mtp85) REVERT: M 70 ASP cc_start: 0.7828 (m-30) cc_final: 0.7590 (m-30) REVERT: M 85 MET cc_start: 0.8436 (mmm) cc_final: 0.6986 (mmm) REVERT: M 93 ILE cc_start: 0.8741 (mm) cc_final: 0.8377 (mt) REVERT: M 358 VAL cc_start: 0.5459 (OUTLIER) cc_final: 0.4547 (t) REVERT: M 477 ARG cc_start: 0.6805 (ptt180) cc_final: 0.6446 (ptm-80) REVERT: M 481 HIS cc_start: 0.7489 (m-70) cc_final: 0.6962 (m90) REVERT: M 539 ILE cc_start: 0.8839 (OUTLIER) cc_final: 0.8605 (mp) REVERT: M 553 ARG cc_start: 0.7726 (mmm160) cc_final: 0.7460 (mmm160) REVERT: I 57 LEU cc_start: 0.8558 (OUTLIER) cc_final: 0.8339 (tp) REVERT: I 85 MET cc_start: 0.8260 (mmm) cc_final: 0.8009 (mmt) REVERT: I 86 ARG cc_start: 0.7855 (mmm160) cc_final: 0.7336 (mtp-110) REVERT: I 113 HIS cc_start: 0.7978 (m90) cc_final: 0.7594 (m90) REVERT: I 127 ASP cc_start: 0.7588 (m-30) cc_final: 0.6820 (m-30) REVERT: I 234 GLU cc_start: 0.7476 (mp0) cc_final: 0.7067 (mp0) REVERT: I 239 GLN cc_start: 0.7618 (tp40) cc_final: 0.7210 (tp-100) REVERT: I 502 MET cc_start: 0.6513 (OUTLIER) cc_final: 0.6204 (mtm) REVERT: I 543 LEU cc_start: 0.8369 (tm) cc_final: 0.8166 (tt) REVERT: I 812 GLU cc_start: -0.2019 (OUTLIER) cc_final: -0.3088 (pp20) REVERT: I 947 MET cc_start: -0.2785 (OUTLIER) cc_final: -0.4719 (ttm) REVERT: K 382 LEU cc_start: 0.0125 (OUTLIER) cc_final: -0.0297 (mm) REVERT: B 47 ASP cc_start: 0.7251 (m-30) cc_final: 0.6945 (m-30) REVERT: B 54 ARG cc_start: 0.7439 (mtp85) cc_final: 0.7113 (mtp85) REVERT: B 83 LYS cc_start: 0.8237 (mtmm) cc_final: 0.7954 (mtmt) REVERT: B 122 MET cc_start: 0.8191 (mmm) cc_final: 0.7676 (mmm) REVERT: B 140 LYS cc_start: 0.7883 (OUTLIER) cc_final: 0.7656 (ttpp) REVERT: B 141 GLN cc_start: 0.7563 (mm-40) cc_final: 0.7345 (mm110) REVERT: B 160 GLU cc_start: 0.7567 (mt-10) cc_final: 0.7153 (mt-10) REVERT: B 165 GLU cc_start: 0.7494 (mp0) cc_final: 0.7068 (mp0) REVERT: B 197 ASP cc_start: 0.7207 (m-30) cc_final: 0.6937 (m-30) REVERT: B 222 GLU cc_start: 0.7648 (mt-10) cc_final: 0.7110 (mt-10) REVERT: B 323 LYS cc_start: 0.8046 (mttp) cc_final: 0.7727 (mptp) REVERT: B 334 LEU cc_start: 0.8554 (OUTLIER) cc_final: 0.8338 (mp) REVERT: B 351 LYS cc_start: 0.7980 (mtmt) cc_final: 0.7521 (mtmt) REVERT: B 355 ILE cc_start: 0.8434 (OUTLIER) cc_final: 0.8146 (mm) REVERT: B 379 ARG cc_start: 0.7761 (ttm110) cc_final: 0.7416 (mtp85) REVERT: B 401 GLU cc_start: 0.7615 (mt-10) cc_final: 0.7415 (mp0) REVERT: B 439 LYS cc_start: 0.7209 (mmpt) cc_final: 0.6643 (mmtm) REVERT: B 463 ASP cc_start: 0.7723 (m-30) cc_final: 0.7479 (m-30) REVERT: B 465 ASP cc_start: 0.7582 (t0) cc_final: 0.7093 (t0) REVERT: B 467 VAL cc_start: 0.7964 (OUTLIER) cc_final: 0.7158 (m) REVERT: B 473 LEU cc_start: 0.7749 (tp) cc_final: 0.7483 (tp) REVERT: B 505 ARG cc_start: 0.7834 (OUTLIER) cc_final: 0.7630 (ptm160) REVERT: B 507 GLN cc_start: 0.7164 (tt0) cc_final: 0.6948 (tt0) REVERT: B 508 VAL cc_start: 0.7378 (p) cc_final: 0.7167 (t) REVERT: B 527 GLN cc_start: 0.7970 (mt0) cc_final: 0.7743 (mt0) REVERT: B 571 LYS cc_start: 0.7658 (mttp) cc_final: 0.7318 (mttp) REVERT: B 635 LEU cc_start: 0.7944 (tp) cc_final: 0.7729 (mt) REVERT: B 667 GLN cc_start: 0.7334 (mt0) cc_final: 0.7038 (mp10) REVERT: B 669 ASP cc_start: 0.7166 (t0) cc_final: 0.6591 (t0) REVERT: B 713 ASP cc_start: 0.7999 (m-30) cc_final: 0.7785 (p0) REVERT: B 742 ILE cc_start: 0.8506 (mt) cc_final: 0.8282 (mp) REVERT: B 777 LYS cc_start: 0.8154 (mtmm) cc_final: 0.7832 (mtpm) REVERT: B 780 LEU cc_start: 0.8011 (tp) cc_final: 0.7714 (tt) REVERT: B 788 PHE cc_start: 0.7972 (m-80) cc_final: 0.7431 (m-80) REVERT: B 789 THR cc_start: 0.8163 (m) cc_final: 0.7763 (p) REVERT: B 794 SER cc_start: 0.8287 (OUTLIER) cc_final: 0.7867 (p) REVERT: B 818 GLU cc_start: 0.7335 (mp0) cc_final: 0.7038 (tp30) REVERT: B 820 GLU cc_start: 0.7255 (OUTLIER) cc_final: 0.6966 (mp0) REVERT: B 821 VAL cc_start: 0.8692 (t) cc_final: 0.8420 (p) REVERT: B 829 ARG cc_start: 0.7122 (ttt-90) cc_final: 0.6836 (ttt-90) REVERT: B 852 GLU cc_start: 0.7788 (tt0) cc_final: 0.7402 (tt0) REVERT: B 864 ASN cc_start: 0.7794 (t0) cc_final: 0.7329 (t0) REVERT: B 885 TYR cc_start: 0.7521 (t80) cc_final: 0.7222 (t80) REVERT: B 913 ASP cc_start: 0.7095 (m-30) cc_final: 0.6741 (m-30) REVERT: B 915 LEU cc_start: 0.7581 (OUTLIER) cc_final: 0.7322 (mt) REVERT: B 922 ARG cc_start: 0.7134 (ttm170) cc_final: 0.6740 (ttm170) REVERT: B 951 ARG cc_start: 0.8074 (OUTLIER) cc_final: 0.6739 (mtm180) REVERT: B 970 SER cc_start: 0.8136 (m) cc_final: 0.7743 (m) REVERT: B 971 ASP cc_start: 0.7411 (m-30) cc_final: 0.7089 (m-30) REVERT: B 974 MET cc_start: 0.7805 (OUTLIER) cc_final: 0.7571 (ttt) REVERT: B 995 TYR cc_start: 0.8141 (t80) cc_final: 0.7837 (t80) REVERT: B 1021 LYS cc_start: 0.8040 (ttpp) cc_final: 0.7655 (ttpt) REVERT: B 1029 LYS cc_start: 0.7669 (tttt) cc_final: 0.7419 (tttt) REVERT: B 1030 GLU cc_start: 0.7263 (tt0) cc_final: 0.7004 (tt0) REVERT: B 1051 MET cc_start: 0.7619 (mtp) cc_final: 0.7395 (mtm) REVERT: B 1068 TYR cc_start: 0.8195 (m-80) cc_final: 0.7684 (m-80) REVERT: B 1081 GLU cc_start: 0.7379 (tt0) cc_final: 0.7150 (tt0) REVERT: B 1083 LYS cc_start: 0.7887 (mmtm) cc_final: 0.7349 (mmtm) REVERT: F 74 LYS cc_start: 0.8175 (mmtm) cc_final: 0.7909 (mmmt) REVERT: F 81 LYS cc_start: 0.8240 (ttmt) cc_final: 0.7834 (ttpp) REVERT: F 138 GLN cc_start: 0.7522 (mt0) cc_final: 0.7296 (mt0) REVERT: F 152 VAL cc_start: 0.8421 (t) cc_final: 0.8136 (m) REVERT: F 161 LEU cc_start: 0.7997 (tp) cc_final: 0.7683 (tt) REVERT: F 162 LEU cc_start: 0.7841 (mt) cc_final: 0.7587 (mp) REVERT: F 166 GLU cc_start: 0.7498 (mt-10) cc_final: 0.7171 (mt-10) REVERT: F 286 GLU cc_start: 0.7260 (tm-30) cc_final: 0.6984 (tp30) REVERT: F 327 LYS cc_start: 0.8029 (ttmt) cc_final: 0.7711 (ttpt) REVERT: F 343 GLU cc_start: 0.7311 (tt0) cc_final: 0.6988 (tt0) REVERT: F 411 TYR cc_start: 0.8228 (p90) cc_final: 0.7944 (p90) REVERT: F 423 ASN cc_start: 0.7649 (t0) cc_final: 0.7070 (t0) REVERT: F 428 LYS cc_start: 0.8398 (tttt) cc_final: 0.7810 (ttpp) REVERT: F 433 ASN cc_start: 0.7651 (OUTLIER) cc_final: 0.7165 (p0) REVERT: F 436 ARG cc_start: 0.7585 (mtp85) cc_final: 0.7346 (mtp85) REVERT: F 440 LEU cc_start: 0.8383 (OUTLIER) cc_final: 0.8129 (mp) REVERT: F 467 VAL cc_start: 0.7807 (p) cc_final: 0.7596 (m) REVERT: F 491 ASN cc_start: 0.7871 (t0) cc_final: 0.7097 (t0) REVERT: F 513 TYR cc_start: 0.7977 (m-80) cc_final: 0.7660 (m-80) REVERT: F 521 GLN cc_start: 0.8019 (tt0) cc_final: 0.7699 (tt0) REVERT: F 527 GLN cc_start: 0.7767 (mt0) cc_final: 0.7504 (mt0) REVERT: F 584 ASP cc_start: 0.7002 (t0) cc_final: 0.6761 (t0) REVERT: F 587 MET cc_start: 0.7906 (mtm) cc_final: 0.7652 (mtp) REVERT: F 631 PHE cc_start: 0.7903 (t80) cc_final: 0.7691 (t80) REVERT: F 642 LYS cc_start: 0.7398 (tttt) cc_final: 0.7117 (ttpp) REVERT: F 684 SER cc_start: 0.8228 (p) cc_final: 0.7910 (m) REVERT: F 687 GLU cc_start: 0.6708 (tt0) cc_final: 0.6311 (tt0) REVERT: F 761 THR cc_start: 0.7555 (p) cc_final: 0.7281 (t) REVERT: F 767 GLU cc_start: 0.7507 (mm-30) cc_final: 0.7113 (mm-30) REVERT: F 780 LEU cc_start: 0.7969 (tt) cc_final: 0.7665 (tm) REVERT: F 790 GLN cc_start: 0.7924 (mt0) cc_final: 0.7378 (mm-40) REVERT: F 818 GLU cc_start: 0.7402 (OUTLIER) cc_final: 0.6651 (mp0) REVERT: F 829 ARG cc_start: 0.7101 (mtt180) cc_final: 0.6896 (mtt180) REVERT: F 835 ILE cc_start: 0.7925 (tt) cc_final: 0.7610 (tt) REVERT: F 846 GLU cc_start: 0.7206 (mm-30) cc_final: 0.6660 (mm-30) REVERT: F 869 SER cc_start: 0.8205 (t) cc_final: 0.7625 (p) REVERT: F 881 HIS cc_start: 0.7838 (t70) cc_final: 0.7285 (t70) REVERT: F 883 MET cc_start: 0.7720 (mtt) cc_final: 0.7284 (mtm) REVERT: F 885 TYR cc_start: 0.7338 (t80) cc_final: 0.6338 (t80) REVERT: F 898 ASP cc_start: 0.7390 (t0) cc_final: 0.6996 (t0) REVERT: F 914 ILE cc_start: 0.7579 (pt) cc_final: 0.7333 (mt) REVERT: F 929 GLN cc_start: 0.7121 (tt0) cc_final: 0.6831 (tt0) REVERT: F 951 ARG cc_start: 0.7891 (OUTLIER) cc_final: 0.7456 (mmm-85) REVERT: F 952 THR cc_start: 0.7585 (t) cc_final: 0.7336 (p) REVERT: F 957 ILE cc_start: 0.8084 (mt) cc_final: 0.7724 (tt) REVERT: F 975 TYR cc_start: 0.7563 (m-80) cc_final: 0.7126 (m-80) REVERT: F 977 MET cc_start: 0.7253 (tpp) cc_final: 0.6927 (tpp) REVERT: F 992 GLN cc_start: 0.7509 (OUTLIER) cc_final: 0.7157 (mp10) REVERT: F 994 GLN cc_start: 0.7998 (OUTLIER) cc_final: 0.7468 (mt0) REVERT: F 1011 GLU cc_start: 0.7317 (tt0) cc_final: 0.7025 (tt0) REVERT: F 1081 GLU cc_start: 0.7305 (tt0) cc_final: 0.7093 (tt0) REVERT: J 65 SER cc_start: 0.8255 (t) cc_final: 0.7911 (p) REVERT: J 74 LYS cc_start: 0.8191 (mmtp) cc_final: 0.7845 (mmmt) REVERT: J 80 GLN cc_start: 0.7615 (mt0) cc_final: 0.7057 (mt0) REVERT: J 85 GLN cc_start: 0.7304 (OUTLIER) cc_final: 0.7078 (tt0) REVERT: J 134 ASP cc_start: 0.7349 (t0) cc_final: 0.7021 (t0) REVERT: J 159 ASP cc_start: 0.7507 (m-30) cc_final: 0.7260 (m-30) REVERT: J 170 LEU cc_start: 0.7823 (tp) cc_final: 0.7608 (tp) REVERT: J 223 ARG cc_start: 0.8017 (mmt90) cc_final: 0.7476 (mtt-85) REVERT: J 229 ASN cc_start: 0.7884 (m110) cc_final: 0.7680 (m110) REVERT: J 241 LEU cc_start: 0.8391 (mt) cc_final: 0.8169 (mm) REVERT: J 274 ARG cc_start: 0.7210 (mmt90) cc_final: 0.6872 (mmt90) REVERT: J 286 GLU cc_start: 0.7135 (tm-30) cc_final: 0.6911 (tt0) REVERT: J 297 LEU cc_start: 0.8200 (mt) cc_final: 0.7952 (mm) REVERT: J 309 ASP cc_start: 0.6989 (t0) cc_final: 0.6758 (t0) REVERT: J 331 LYS cc_start: 0.8459 (mtpt) cc_final: 0.8200 (mtpp) REVERT: J 332 ARG cc_start: 0.8263 (OUTLIER) cc_final: 0.7312 (mtt180) REVERT: J 336 ASP cc_start: 0.7206 (t0) cc_final: 0.6981 (t0) REVERT: J 343 GLU cc_start: 0.6970 (tt0) cc_final: 0.6715 (tt0) REVERT: J 344 ASP cc_start: 0.7563 (t70) cc_final: 0.6996 (t0) REVERT: J 349 TYR cc_start: 0.7365 (m-10) cc_final: 0.6933 (m-10) REVERT: J 350 TYR cc_start: 0.7202 (m-10) cc_final: 0.6720 (m-10) REVERT: J 351 LYS cc_start: 0.8138 (mtmt) cc_final: 0.7643 (mtmm) REVERT: J 372 MET cc_start: 0.8103 (mmm) cc_final: 0.7805 (mmp) REVERT: J 383 LYS cc_start: 0.7898 (mtpp) cc_final: 0.7635 (mtpp) REVERT: J 390 ASP cc_start: 0.7115 (m-30) cc_final: 0.6742 (m-30) REVERT: J 391 LEU cc_start: 0.8370 (mt) cc_final: 0.8094 (mp) REVERT: J 411 TYR cc_start: 0.7826 (p90) cc_final: 0.7505 (p90) REVERT: J 428 LYS cc_start: 0.8117 (tttt) cc_final: 0.7875 (tttt) REVERT: J 456 ASP cc_start: 0.7188 (m-30) cc_final: 0.6880 (m-30) REVERT: J 474 LYS cc_start: 0.7435 (ptmm) cc_final: 0.7011 (ptmm) REVERT: J 491 ASN cc_start: 0.7841 (t0) cc_final: 0.7327 (t0) REVERT: J 502 GLU cc_start: 0.7348 (tt0) cc_final: 0.6901 (tt0) REVERT: J 519 THR cc_start: 0.8334 (OUTLIER) cc_final: 0.7857 (t) REVERT: J 555 ARG cc_start: 0.7265 (mtp180) cc_final: 0.7044 (mtp180) REVERT: J 589 GLN cc_start: 0.7354 (mm-40) cc_final: 0.7033 (mt0) REVERT: J 603 GLN cc_start: 0.7589 (mt0) cc_final: 0.7211 (mt0) REVERT: J 626 ILE cc_start: 0.7668 (pt) cc_final: 0.7399 (pp) REVERT: J 630 ARG cc_start: 0.7745 (OUTLIER) cc_final: 0.7429 (mtt-85) REVERT: J 740 GLN cc_start: 0.8009 (mt0) cc_final: 0.7686 (mt0) REVERT: J 742 ILE cc_start: 0.8121 (mt) cc_final: 0.7800 (mp) REVERT: J 767 GLU cc_start: 0.7328 (mm-30) cc_final: 0.7078 (mm-30) REVERT: J 768 ARG cc_start: 0.7757 (ttm110) cc_final: 0.7414 (ttm110) REVERT: J 772 ARG cc_start: 0.8072 (tpp80) cc_final: 0.7713 (mtm-85) REVERT: J 782 VAL cc_start: 0.8422 (OUTLIER) cc_final: 0.8158 (p) REVERT: J 789 THR cc_start: 0.8244 (OUTLIER) cc_final: 0.7998 (p) REVERT: J 818 GLU cc_start: 0.7203 (mp0) cc_final: 0.6598 (mp0) REVERT: J 823 SER cc_start: 0.8349 (p) cc_final: 0.7915 (t) REVERT: J 824 ASN cc_start: 0.7800 (t0) cc_final: 0.7457 (t0) REVERT: J 830 VAL cc_start: 0.8249 (t) cc_final: 0.8020 (p) REVERT: J 843 ASP cc_start: 0.7426 (t0) cc_final: 0.7100 (t0) REVERT: J 846 GLU cc_start: 0.7432 (mm-30) cc_final: 0.7158 (mm-30) REVERT: J 886 GLU cc_start: 0.7197 (tp30) cc_final: 0.6786 (tp30) REVERT: J 898 ASP cc_start: 0.7709 (OUTLIER) cc_final: 0.7473 (t0) REVERT: J 911 LEU cc_start: 0.7814 (OUTLIER) cc_final: 0.7544 (tm) REVERT: J 913 ASP cc_start: 0.6969 (m-30) cc_final: 0.6580 (m-30) REVERT: J 916 GLN cc_start: 0.8211 (mm110) cc_final: 0.7948 (mm-40) REVERT: J 925 LEU cc_start: 0.8110 (tt) cc_final: 0.7849 (tm) REVERT: J 958 VAL cc_start: 0.8101 (OUTLIER) cc_final: 0.7697 (p) REVERT: J 969 LEU cc_start: 0.8265 (mt) cc_final: 0.8052 (mm) REVERT: J 970 SER cc_start: 0.8378 (m) cc_final: 0.7913 (p) REVERT: J 974 MET cc_start: 0.6985 (ttm) cc_final: 0.6724 (ttm) REVERT: J 1021 LYS cc_start: 0.8052 (mttt) cc_final: 0.7704 (mtmm) REVERT: J 1051 MET cc_start: 0.7330 (mtp) cc_final: 0.6927 (ttm) REVERT: J 1071 LYS cc_start: 0.7762 (mttt) cc_final: 0.7350 (mtpm) REVERT: J 1079 GLU cc_start: 0.7213 (tt0) cc_final: 0.6974 (tt0) REVERT: J 1081 GLU cc_start: 0.7301 (tt0) cc_final: 0.6968 (tm-30) REVERT: J 1082 VAL cc_start: 0.7955 (m) cc_final: 0.7012 (m) REVERT: J 1083 LYS cc_start: 0.7849 (mmtm) cc_final: 0.6409 (mmtm) REVERT: N 74 LYS cc_start: 0.8265 (mmpt) cc_final: 0.8026 (mmmt) REVERT: N 81 LYS cc_start: 0.7919 (ttmt) cc_final: 0.7348 (mtmm) REVERT: N 104 ILE cc_start: 0.8106 (mt) cc_final: 0.7747 (tt) REVERT: N 142 ASP cc_start: 0.7391 (t0) cc_final: 0.6934 (t0) REVERT: N 160 GLU cc_start: 0.7466 (OUTLIER) cc_final: 0.7152 (mt-10) REVERT: N 165 GLU cc_start: 0.6979 (mp0) cc_final: 0.6752 (mp0) REVERT: N 211 ARG cc_start: 0.7757 (mmm-85) cc_final: 0.7487 (mpt-90) REVERT: N 257 ASN cc_start: 0.8352 (OUTLIER) cc_final: 0.8077 (p0) REVERT: N 293 ASP cc_start: 0.7504 (t0) cc_final: 0.7253 (m-30) REVERT: N 315 GLN cc_start: 0.7864 (tt0) cc_final: 0.7500 (mt0) REVERT: N 331 LYS cc_start: 0.8362 (mttt) cc_final: 0.7937 (mttp) REVERT: N 343 GLU cc_start: 0.7427 (tt0) cc_final: 0.7193 (tt0) REVERT: N 344 ASP cc_start: 0.7571 (t70) cc_final: 0.7180 (t0) REVERT: N 355 ILE cc_start: 0.8393 (mm) cc_final: 0.8174 (mm) REVERT: N 389 GLN cc_start: 0.7335 (tp40) cc_final: 0.7019 (tt0) REVERT: N 399 THR cc_start: 0.8033 (OUTLIER) cc_final: 0.7686 (p) REVERT: N 401 GLU cc_start: 0.7423 (mp0) cc_final: 0.6814 (mp0) REVERT: N 427 GLN cc_start: 0.8079 (mm110) cc_final: 0.7863 (mm-40) REVERT: N 428 LYS cc_start: 0.8159 (tttt) cc_final: 0.7778 (ttpp) REVERT: N 462 LYS cc_start: 0.7922 (ttpt) cc_final: 0.7541 (ttpt) REVERT: N 492 ASP cc_start: 0.6869 (p0) cc_final: 0.6604 (p0) REVERT: N 533 GLU cc_start: 0.7525 (OUTLIER) cc_final: 0.7274 (tp30) REVERT: N 597 ASP cc_start: 0.6856 (m-30) cc_final: 0.6627 (t0) REVERT: N 635 LEU cc_start: 0.8488 (OUTLIER) cc_final: 0.7995 (mm) REVERT: N 643 LYS cc_start: 0.7730 (tttt) cc_final: 0.7472 (tttt) REVERT: N 666 GLU cc_start: 0.6801 (tt0) cc_final: 0.6457 (tt0) REVERT: N 682 PHE cc_start: 0.8152 (m-80) cc_final: 0.7556 (m-80) REVERT: N 728 LEU cc_start: 0.8426 (tt) cc_final: 0.7996 (tm) REVERT: N 740 GLN cc_start: 0.8112 (mt0) cc_final: 0.7472 (mt0) REVERT: N 746 ILE cc_start: 0.7964 (tp) cc_final: 0.7702 (pp) REVERT: N 757 THR cc_start: 0.8821 (t) cc_final: 0.8517 (p) REVERT: N 772 ARG cc_start: 0.7907 (mtp180) cc_final: 0.7655 (mtp180) REVERT: N 789 THR cc_start: 0.8014 (OUTLIER) cc_final: 0.7512 (p) REVERT: N 791 LYS cc_start: 0.7993 (mmtp) cc_final: 0.7351 (mmtp) REVERT: N 818 GLU cc_start: 0.7277 (mp0) cc_final: 0.6623 (mp0) REVERT: N 837 TYR cc_start: 0.7796 (m-80) cc_final: 0.7476 (m-80) REVERT: N 845 ARG cc_start: 0.7322 (ttp80) cc_final: 0.7022 (ttp80) REVERT: N 846 GLU cc_start: 0.6986 (mm-30) cc_final: 0.6409 (mm-30) REVERT: N 864 ASN cc_start: 0.7504 (t0) cc_final: 0.7067 (p0) REVERT: N 866 GLU cc_start: 0.7527 (mt-10) cc_final: 0.7251 (mp0) REVERT: N 871 MET cc_start: 0.7876 (mtt) cc_final: 0.7497 (mtt) REVERT: N 885 TYR cc_start: 0.7733 (t80) cc_final: 0.6987 (t80) REVERT: N 886 GLU cc_start: 0.7156 (tp30) cc_final: 0.6670 (tp30) REVERT: N 900 TYR cc_start: 0.7438 (m-80) cc_final: 0.7181 (m-80) REVERT: N 913 ASP cc_start: 0.7346 (m-30) cc_final: 0.6923 (m-30) REVERT: N 922 ARG cc_start: 0.6966 (ttm110) cc_final: 0.6528 (ttm110) REVERT: N 923 CYS cc_start: 0.7165 (m) cc_final: 0.6382 (p) REVERT: N 929 GLN cc_start: 0.7903 (tp40) cc_final: 0.7547 (tm-30) REVERT: N 935 ASN cc_start: 0.8123 (m-40) cc_final: 0.7904 (m-40) REVERT: N 950 GLU cc_start: 0.7507 (mm-30) cc_final: 0.7254 (mt-10) REVERT: N 981 LEU cc_start: 0.7925 (mt) cc_final: 0.7632 (mp) REVERT: N 991 ASP cc_start: 0.7211 (t70) cc_final: 0.6494 (t70) REVERT: N 992 GLN cc_start: 0.7604 (mm110) cc_final: 0.7315 (mp10) REVERT: N 1004 MET cc_start: 0.7939 (tpp) cc_final: 0.7663 (mmm) REVERT: N 1007 SER cc_start: 0.8109 (m) cc_final: 0.7895 (p) REVERT: N 1008 ILE cc_start: 0.7804 (mm) cc_final: 0.7603 (mm) REVERT: N 1017 GLU cc_start: 0.7214 (tt0) cc_final: 0.6737 (tm-30) REVERT: N 1039 GLN cc_start: 0.7406 (mm110) cc_final: 0.7161 (mp10) REVERT: N 1066 CYS cc_start: 0.7489 (m) cc_final: 0.7047 (t) REVERT: N 1081 GLU cc_start: 0.7385 (tt0) cc_final: 0.7025 (tm-30) outliers start: 275 outliers final: 164 residues processed: 1747 average time/residue: 1.4921 time to fit residues: 3409.8715 Evaluate side-chains 1766 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 211 poor density : 1555 time to evaluate : 5.491 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 GLN Chi-restraints excluded: chain A residue 133 LEU Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 253 LYS Chi-restraints excluded: chain A residue 358 VAL Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 423 ILE Chi-restraints excluded: chain A residue 464 THR Chi-restraints excluded: chain A residue 501 HIS Chi-restraints excluded: chain A residue 516 THR Chi-restraints excluded: chain A residue 604 LEU Chi-restraints excluded: chain A residue 606 GLU Chi-restraints excluded: chain A residue 608 LEU Chi-restraints excluded: chain A residue 837 VAL Chi-restraints excluded: chain A residue 866 THR Chi-restraints excluded: chain A residue 914 GLU Chi-restraints excluded: chain A residue 933 HIS Chi-restraints excluded: chain A residue 1067 VAL Chi-restraints excluded: chain A residue 1196 ARG Chi-restraints excluded: chain A residue 1200 MET Chi-restraints excluded: chain A residue 1217 HIS Chi-restraints excluded: chain C residue 329 THR Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 374 THR Chi-restraints excluded: chain E residue 69 GLU Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 135 LEU Chi-restraints excluded: chain E residue 159 LEU Chi-restraints excluded: chain E residue 323 ASN Chi-restraints excluded: chain E residue 330 LEU Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 375 VAL Chi-restraints excluded: chain E residue 393 VAL Chi-restraints excluded: chain E residue 438 VAL Chi-restraints excluded: chain E residue 484 SER Chi-restraints excluded: chain E residue 542 MET Chi-restraints excluded: chain E residue 568 HIS Chi-restraints excluded: chain E residue 570 MET Chi-restraints excluded: chain E residue 581 SER Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 789 MET Chi-restraints excluded: chain E residue 852 LYS Chi-restraints excluded: chain E residue 890 ILE Chi-restraints excluded: chain E residue 926 VAL Chi-restraints excluded: chain E residue 937 CYS Chi-restraints excluded: chain E residue 1136 MET Chi-restraints excluded: chain E residue 1145 ILE Chi-restraints excluded: chain E residue 1176 LEU Chi-restraints excluded: chain E residue 1187 LEU Chi-restraints excluded: chain E residue 1200 MET Chi-restraints excluded: chain G residue 374 THR Chi-restraints excluded: chain M residue 21 THR Chi-restraints excluded: chain M residue 169 VAL Chi-restraints excluded: chain M residue 245 LEU Chi-restraints excluded: chain M residue 352 LYS Chi-restraints excluded: chain M residue 358 VAL Chi-restraints excluded: chain M residue 412 LEU Chi-restraints excluded: chain M residue 423 ILE Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain M residue 539 ILE Chi-restraints excluded: chain M residue 567 SER Chi-restraints excluded: chain M residue 568 HIS Chi-restraints excluded: chain M residue 598 ARG Chi-restraints excluded: chain M residue 785 MET Chi-restraints excluded: chain M residue 788 THR Chi-restraints excluded: chain M residue 809 LEU Chi-restraints excluded: chain M residue 914 GLU Chi-restraints excluded: chain M residue 920 ILE Chi-restraints excluded: chain M residue 1211 VAL Chi-restraints excluded: chain I residue 36 SER Chi-restraints excluded: chain I residue 57 LEU Chi-restraints excluded: chain I residue 69 GLU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 128 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 200 SER Chi-restraints excluded: chain I residue 277 GLU Chi-restraints excluded: chain I residue 336 ILE Chi-restraints excluded: chain I residue 351 TYR Chi-restraints excluded: chain I residue 368 LEU Chi-restraints excluded: chain I residue 440 VAL Chi-restraints excluded: chain I residue 463 GLU Chi-restraints excluded: chain I residue 502 MET Chi-restraints excluded: chain I residue 507 THR Chi-restraints excluded: chain I residue 539 ILE Chi-restraints excluded: chain I residue 551 CYS Chi-restraints excluded: chain I residue 552 SER Chi-restraints excluded: chain I residue 562 ILE Chi-restraints excluded: chain I residue 568 HIS Chi-restraints excluded: chain I residue 812 GLU Chi-restraints excluded: chain I residue 832 ILE Chi-restraints excluded: chain I residue 898 MET Chi-restraints excluded: chain I residue 903 MET Chi-restraints excluded: chain I residue 947 MET Chi-restraints excluded: chain I residue 1136 MET Chi-restraints excluded: chain I residue 1163 LEU Chi-restraints excluded: chain K residue 374 THR Chi-restraints excluded: chain K residue 382 LEU Chi-restraints excluded: chain B residue 43 GLU Chi-restraints excluded: chain B residue 56 VAL Chi-restraints excluded: chain B residue 88 LEU Chi-restraints excluded: chain B residue 140 LYS Chi-restraints excluded: chain B residue 142 ASP Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 227 TYR Chi-restraints excluded: chain B residue 307 LEU Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 355 ILE Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 400 THR Chi-restraints excluded: chain B residue 467 VAL Chi-restraints excluded: chain B residue 505 ARG Chi-restraints excluded: chain B residue 626 ILE Chi-restraints excluded: chain B residue 775 SER Chi-restraints excluded: chain B residue 782 VAL Chi-restraints excluded: chain B residue 794 SER Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain B residue 867 LEU Chi-restraints excluded: chain B residue 912 LEU Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 951 ARG Chi-restraints excluded: chain B residue 973 THR Chi-restraints excluded: chain B residue 974 MET Chi-restraints excluded: chain B residue 998 ILE Chi-restraints excluded: chain B residue 1092 ILE Chi-restraints excluded: chain F residue 61 LEU Chi-restraints excluded: chain F residue 88 LEU Chi-restraints excluded: chain F residue 104 ILE Chi-restraints excluded: chain F residue 105 ASP Chi-restraints excluded: chain F residue 220 VAL Chi-restraints excluded: chain F residue 227 TYR Chi-restraints excluded: chain F residue 234 LEU Chi-restraints excluded: chain F residue 269 LEU Chi-restraints excluded: chain F residue 283 LEU Chi-restraints excluded: chain F residue 307 LEU Chi-restraints excluded: chain F residue 340 THR Chi-restraints excluded: chain F residue 341 SER Chi-restraints excluded: chain F residue 415 ASP Chi-restraints excluded: chain F residue 433 ASN Chi-restraints excluded: chain F residue 440 LEU Chi-restraints excluded: chain F residue 505 ARG Chi-restraints excluded: chain F residue 571 LYS Chi-restraints excluded: chain F residue 594 LEU Chi-restraints excluded: chain F residue 596 ASP Chi-restraints excluded: chain F residue 616 LEU Chi-restraints excluded: chain F residue 637 MET Chi-restraints excluded: chain F residue 653 VAL Chi-restraints excluded: chain F residue 757 THR Chi-restraints excluded: chain F residue 771 ARG Chi-restraints excluded: chain F residue 804 LEU Chi-restraints excluded: chain F residue 818 GLU Chi-restraints excluded: chain F residue 853 LEU Chi-restraints excluded: chain F residue 899 LEU Chi-restraints excluded: chain F residue 939 THR Chi-restraints excluded: chain F residue 951 ARG Chi-restraints excluded: chain F residue 956 ILE Chi-restraints excluded: chain F residue 992 GLN Chi-restraints excluded: chain F residue 994 GLN Chi-restraints excluded: chain F residue 1022 VAL Chi-restraints excluded: chain F residue 1041 ARG Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 56 VAL Chi-restraints excluded: chain J residue 85 GLN Chi-restraints excluded: chain J residue 152 VAL Chi-restraints excluded: chain J residue 188 SER Chi-restraints excluded: chain J residue 227 TYR Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 273 ASN Chi-restraints excluded: chain J residue 310 GLU Chi-restraints excluded: chain J residue 332 ARG Chi-restraints excluded: chain J residue 399 THR Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain J residue 519 THR Chi-restraints excluded: chain J residue 593 LEU Chi-restraints excluded: chain J residue 594 LEU Chi-restraints excluded: chain J residue 630 ARG Chi-restraints excluded: chain J residue 751 GLU Chi-restraints excluded: chain J residue 782 VAL Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 802 THR Chi-restraints excluded: chain J residue 845 ARG Chi-restraints excluded: chain J residue 867 LEU Chi-restraints excluded: chain J residue 898 ASP Chi-restraints excluded: chain J residue 911 LEU Chi-restraints excluded: chain J residue 958 VAL Chi-restraints excluded: chain J residue 1005 VAL Chi-restraints excluded: chain J residue 1017 GLU Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain N residue 160 GLU Chi-restraints excluded: chain N residue 225 SER Chi-restraints excluded: chain N residue 257 ASN Chi-restraints excluded: chain N residue 399 THR Chi-restraints excluded: chain N residue 432 SER Chi-restraints excluded: chain N residue 467 VAL Chi-restraints excluded: chain N residue 533 GLU Chi-restraints excluded: chain N residue 582 LEU Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 635 LEU Chi-restraints excluded: chain N residue 649 VAL Chi-restraints excluded: chain N residue 656 LEU Chi-restraints excluded: chain N residue 660 ILE Chi-restraints excluded: chain N residue 664 VAL Chi-restraints excluded: chain N residue 782 VAL Chi-restraints excluded: chain N residue 789 THR Chi-restraints excluded: chain N residue 888 GLN Chi-restraints excluded: chain N residue 897 LEU Chi-restraints excluded: chain N residue 969 LEU Chi-restraints excluded: chain N residue 977 MET Chi-restraints excluded: chain N residue 994 GLN Chi-restraints excluded: chain N residue 998 ILE Chi-restraints excluded: chain N residue 1092 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 481 optimal weight: 0.3980 chunk 775 optimal weight: 0.2980 chunk 473 optimal weight: 0.6980 chunk 367 optimal weight: 3.9990 chunk 538 optimal weight: 3.9990 chunk 812 optimal weight: 0.2980 chunk 748 optimal weight: 2.9990 chunk 647 optimal weight: 0.0060 chunk 67 optimal weight: 6.9990 chunk 500 optimal weight: 0.5980 chunk 396 optimal weight: 50.0000 overall best weight: 0.3196 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 129 GLN ** A 191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 243 ASN A 388 HIS ** A 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 559 GLN ** A1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 236 GLN E 948 ASN ** E1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 191 ASN M 198 ASN ** M 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 64 ASN ** I 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 198 ASN I 536 ASN ** I 933 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1073 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 612 HIS ** B 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 809 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 832 GLN B 863 ASN B 916 GLN ** B 947 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 80 GLN ** F 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 486 GLN ** F 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 544 ASN F 612 HIS F 754 ASN F 840 ASN F 935 ASN J 427 GLN ** J 491 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 544 ASN ** J 824 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 381 ASN N 625 ASN ** N 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 809 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 856 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 947 GLN N 966 GLN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6498 moved from start: 0.4663 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 67284 Z= 0.202 Angle : 0.650 16.734 91140 Z= 0.327 Chirality : 0.043 0.272 10172 Planarity : 0.005 0.081 11688 Dihedral : 5.925 130.674 9061 Min Nonbonded Distance : 2.421 Molprobity Statistics. All-atom Clashscore : 12.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.22 % Favored : 96.78 % Rotamer: Outliers : 3.00 % Allowed : 28.19 % Favored : 68.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.70 % Cis-general : 0.00 % Twisted Proline : 0.26 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.43 (0.09), residues: 8108 helix: 0.95 (0.08), residues: 4164 sheet: -1.03 (0.28), residues: 280 loop : -0.28 (0.10), residues: 3664 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.001 TRP N 262 HIS 0.012 0.001 HIS B 51 PHE 0.036 0.002 PHE B 631 TYR 0.031 0.001 TYR N 900 ARG 0.019 0.001 ARG I 514 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16216 Ramachandran restraints generated. 8108 Oldfield, 0 Emsley, 8108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1824 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 217 poor density : 1607 time to evaluate : 5.578 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 10 ARG cc_start: 0.7295 (mtp-110) cc_final: 0.7046 (mtp-110) REVERT: A 14 TYR cc_start: 0.8375 (m-80) cc_final: 0.8133 (m-80) REVERT: A 39 GLN cc_start: 0.7938 (OUTLIER) cc_final: 0.7569 (mp10) REVERT: A 67 ARG cc_start: 0.6951 (mtt180) cc_final: 0.6667 (mtt180) REVERT: A 246 LEU cc_start: 0.8289 (mt) cc_final: 0.8016 (mp) REVERT: A 352 LYS cc_start: 0.7580 (tppp) cc_final: 0.7359 (tppp) REVERT: A 373 TYR cc_start: 0.8265 (m-80) cc_final: 0.7693 (m-80) REVERT: A 417 PHE cc_start: 0.8348 (m-80) cc_final: 0.8125 (m-80) REVERT: A 477 ARG cc_start: 0.7400 (mtm180) cc_final: 0.7182 (ptm160) REVERT: A 481 HIS cc_start: 0.8031 (m-70) cc_final: 0.7604 (m-70) REVERT: A 482 ILE cc_start: 0.8546 (OUTLIER) cc_final: 0.8227 (mp) REVERT: A 561 THR cc_start: 0.7794 (m) cc_final: 0.7582 (p) REVERT: A 873 TYR cc_start: 0.6638 (t80) cc_final: 0.6359 (t80) REVERT: A 914 GLU cc_start: 0.5529 (OUTLIER) cc_final: 0.5250 (pm20) REVERT: A 915 MET cc_start: 0.6423 (mtm) cc_final: 0.6179 (mtp) REVERT: A 933 HIS cc_start: 0.5251 (OUTLIER) cc_final: 0.5021 (p-80) REVERT: E 10 ARG cc_start: 0.7488 (mtp-110) cc_final: 0.7099 (mtp-110) REVERT: E 93 ILE cc_start: 0.8700 (OUTLIER) cc_final: 0.8471 (mt) REVERT: E 97 ASP cc_start: 0.7607 (m-30) cc_final: 0.7351 (m-30) REVERT: E 120 THR cc_start: 0.7878 (p) cc_final: 0.7661 (t) REVERT: E 236 GLN cc_start: 0.8181 (OUTLIER) cc_final: 0.7908 (mm-40) REVERT: E 250 SER cc_start: 0.8057 (p) cc_final: 0.7809 (p) REVERT: E 251 THR cc_start: 0.7979 (m) cc_final: 0.7749 (m) REVERT: E 277 GLU cc_start: 0.7620 (tp30) cc_final: 0.7325 (tp30) REVERT: E 542 MET cc_start: 0.6515 (OUTLIER) cc_final: 0.6228 (mtm) REVERT: E 546 ASP cc_start: 0.7292 (m-30) cc_final: 0.7074 (m-30) REVERT: E 555 ARG cc_start: 0.7828 (mmt-90) cc_final: 0.7492 (mmt90) REVERT: E 1100 MET cc_start: 0.0140 (ttm) cc_final: -0.0155 (ttm) REVERT: E 1187 LEU cc_start: 0.6658 (OUTLIER) cc_final: 0.6414 (mp) REVERT: G 374 THR cc_start: 0.2643 (OUTLIER) cc_final: 0.2346 (t) REVERT: M 70 ASP cc_start: 0.7769 (m-30) cc_final: 0.7536 (m-30) REVERT: M 85 MET cc_start: 0.8429 (mmm) cc_final: 0.6968 (mmm) REVERT: M 93 ILE cc_start: 0.8730 (mm) cc_final: 0.8377 (mt) REVERT: M 358 VAL cc_start: 0.5295 (OUTLIER) cc_final: 0.4344 (t) REVERT: M 417 PHE cc_start: 0.8406 (m-80) cc_final: 0.8085 (m-80) REVERT: M 477 ARG cc_start: 0.6708 (ptt180) cc_final: 0.6335 (ptm-80) REVERT: M 481 HIS cc_start: 0.7422 (m-70) cc_final: 0.6886 (m90) REVERT: M 511 TYR cc_start: 0.8270 (m-80) cc_final: 0.7666 (m-80) REVERT: M 539 ILE cc_start: 0.8823 (OUTLIER) cc_final: 0.8590 (mp) REVERT: I 57 LEU cc_start: 0.8541 (OUTLIER) cc_final: 0.8314 (tp) REVERT: I 85 MET cc_start: 0.8245 (mmm) cc_final: 0.7981 (mmt) REVERT: I 86 ARG cc_start: 0.7825 (mmm160) cc_final: 0.7296 (mtp-110) REVERT: I 113 HIS cc_start: 0.7940 (m90) cc_final: 0.7510 (m90) REVERT: I 127 ASP cc_start: 0.7555 (m-30) cc_final: 0.6832 (m-30) REVERT: I 234 GLU cc_start: 0.7270 (mp0) cc_final: 0.6759 (mp0) REVERT: I 239 GLN cc_start: 0.7541 (tp40) cc_final: 0.7190 (tp-100) REVERT: I 502 MET cc_start: 0.6438 (OUTLIER) cc_final: 0.6139 (mpp) REVERT: I 812 GLU cc_start: -0.2190 (OUTLIER) cc_final: -0.3822 (mt-10) REVERT: I 947 MET cc_start: -0.2766 (tmt) cc_final: -0.4691 (ttm) REVERT: K 382 LEU cc_start: -0.0015 (OUTLIER) cc_final: -0.0436 (mm) REVERT: B 47 ASP cc_start: 0.7266 (m-30) cc_final: 0.6935 (m-30) REVERT: B 54 ARG cc_start: 0.7410 (mtp85) cc_final: 0.7090 (mtp85) REVERT: B 83 LYS cc_start: 0.8156 (mtmm) cc_final: 0.7887 (mtmt) REVERT: B 122 MET cc_start: 0.8176 (mmm) cc_final: 0.7655 (mmm) REVERT: B 141 GLN cc_start: 0.7450 (mm-40) cc_final: 0.7115 (mm110) REVERT: B 142 ASP cc_start: 0.7803 (t0) cc_final: 0.7331 (t0) REVERT: B 160 GLU cc_start: 0.7545 (mt-10) cc_final: 0.7087 (mt-10) REVERT: B 165 GLU cc_start: 0.7428 (mp0) cc_final: 0.7004 (mp0) REVERT: B 197 ASP cc_start: 0.7190 (m-30) cc_final: 0.6917 (m-30) REVERT: B 222 GLU cc_start: 0.7638 (mt-10) cc_final: 0.7108 (mt-10) REVERT: B 323 LYS cc_start: 0.8057 (mttp) cc_final: 0.7738 (mptp) REVERT: B 331 LYS cc_start: 0.8133 (mttp) cc_final: 0.7675 (mtpm) REVERT: B 344 ASP cc_start: 0.7869 (t70) cc_final: 0.7421 (t70) REVERT: B 349 TYR cc_start: 0.7066 (m-10) cc_final: 0.6551 (m-10) REVERT: B 351 LYS cc_start: 0.7940 (mtmt) cc_final: 0.7474 (mtmt) REVERT: B 355 ILE cc_start: 0.8437 (OUTLIER) cc_final: 0.8152 (mm) REVERT: B 379 ARG cc_start: 0.7683 (ttm110) cc_final: 0.7399 (mtp85) REVERT: B 401 GLU cc_start: 0.7611 (mt-10) cc_final: 0.7323 (mp0) REVERT: B 428 LYS cc_start: 0.8028 (tttt) cc_final: 0.7490 (ttmm) REVERT: B 439 LYS cc_start: 0.7237 (mmpt) cc_final: 0.6696 (mmtm) REVERT: B 463 ASP cc_start: 0.7666 (m-30) cc_final: 0.7417 (m-30) REVERT: B 465 ASP cc_start: 0.7571 (t0) cc_final: 0.7101 (t0) REVERT: B 473 LEU cc_start: 0.7668 (tp) cc_final: 0.7403 (tp) REVERT: B 507 GLN cc_start: 0.7148 (tt0) cc_final: 0.6929 (tt0) REVERT: B 508 VAL cc_start: 0.7360 (p) cc_final: 0.7152 (t) REVERT: B 527 GLN cc_start: 0.7932 (mt0) cc_final: 0.7719 (mt0) REVERT: B 571 LYS cc_start: 0.7632 (mttp) cc_final: 0.7313 (mttp) REVERT: B 635 LEU cc_start: 0.7897 (tp) cc_final: 0.7552 (mm) REVERT: B 643 LYS cc_start: 0.7934 (mtpp) cc_final: 0.7644 (ttpp) REVERT: B 667 GLN cc_start: 0.7255 (mt0) cc_final: 0.6946 (mp10) REVERT: B 669 ASP cc_start: 0.7089 (t0) cc_final: 0.6538 (t0) REVERT: B 742 ILE cc_start: 0.8507 (mt) cc_final: 0.8276 (mp) REVERT: B 777 LYS cc_start: 0.8099 (mtmm) cc_final: 0.7774 (mtpm) REVERT: B 780 LEU cc_start: 0.7996 (tp) cc_final: 0.7706 (tt) REVERT: B 789 THR cc_start: 0.8145 (m) cc_final: 0.7749 (p) REVERT: B 820 GLU cc_start: 0.7211 (OUTLIER) cc_final: 0.6910 (mp0) REVERT: B 821 VAL cc_start: 0.8666 (t) cc_final: 0.8406 (p) REVERT: B 829 ARG cc_start: 0.7089 (ttt-90) cc_final: 0.6606 (ttm-80) REVERT: B 832 GLN cc_start: 0.7644 (tt0) cc_final: 0.7419 (tt0) REVERT: B 852 GLU cc_start: 0.7771 (tt0) cc_final: 0.7384 (tt0) REVERT: B 864 ASN cc_start: 0.7723 (t0) cc_final: 0.7286 (t0) REVERT: B 867 LEU cc_start: 0.8349 (OUTLIER) cc_final: 0.8086 (tp) REVERT: B 885 TYR cc_start: 0.7551 (t80) cc_final: 0.7111 (t80) REVERT: B 913 ASP cc_start: 0.7095 (m-30) cc_final: 0.6736 (m-30) REVERT: B 915 LEU cc_start: 0.7519 (OUTLIER) cc_final: 0.7308 (mt) REVERT: B 922 ARG cc_start: 0.7010 (ttm170) cc_final: 0.6640 (ttm170) REVERT: B 970 SER cc_start: 0.8115 (m) cc_final: 0.7734 (m) REVERT: B 971 ASP cc_start: 0.7379 (m-30) cc_final: 0.7070 (m-30) REVERT: B 995 TYR cc_start: 0.8011 (t80) cc_final: 0.6737 (t80) REVERT: B 1021 LYS cc_start: 0.7999 (ttpp) cc_final: 0.7644 (ttpt) REVERT: B 1029 LYS cc_start: 0.7646 (tttt) cc_final: 0.7402 (tttt) REVERT: B 1030 GLU cc_start: 0.7250 (tt0) cc_final: 0.6972 (tt0) REVERT: B 1039 GLN cc_start: 0.7587 (mm110) cc_final: 0.7167 (mp-120) REVERT: B 1051 MET cc_start: 0.7593 (mtp) cc_final: 0.7324 (mtm) REVERT: B 1068 TYR cc_start: 0.8111 (m-80) cc_final: 0.7637 (m-80) REVERT: B 1081 GLU cc_start: 0.7281 (tt0) cc_final: 0.6879 (tt0) REVERT: F 74 LYS cc_start: 0.8136 (mmtm) cc_final: 0.7884 (mmmt) REVERT: F 81 LYS cc_start: 0.8228 (ttmt) cc_final: 0.7820 (ttpp) REVERT: F 138 GLN cc_start: 0.7502 (mt0) cc_final: 0.7282 (mt0) REVERT: F 152 VAL cc_start: 0.8416 (t) cc_final: 0.8131 (m) REVERT: F 161 LEU cc_start: 0.7970 (tp) cc_final: 0.7650 (tt) REVERT: F 162 LEU cc_start: 0.7777 (mt) cc_final: 0.7537 (mp) REVERT: F 166 GLU cc_start: 0.7464 (mt-10) cc_final: 0.7135 (mt-10) REVERT: F 286 GLU cc_start: 0.7226 (tm-30) cc_final: 0.6944 (tp30) REVERT: F 327 LYS cc_start: 0.8005 (ttmt) cc_final: 0.7680 (ttpt) REVERT: F 343 GLU cc_start: 0.7179 (tt0) cc_final: 0.6862 (tt0) REVERT: F 411 TYR cc_start: 0.8243 (p90) cc_final: 0.7951 (p90) REVERT: F 423 ASN cc_start: 0.7624 (t0) cc_final: 0.7074 (t0) REVERT: F 428 LYS cc_start: 0.8360 (tttt) cc_final: 0.7773 (ttpp) REVERT: F 433 ASN cc_start: 0.7687 (OUTLIER) cc_final: 0.7192 (p0) REVERT: F 436 ARG cc_start: 0.7609 (mtp85) cc_final: 0.7154 (mtp85) REVERT: F 440 LEU cc_start: 0.8333 (OUTLIER) cc_final: 0.8089 (mp) REVERT: F 467 VAL cc_start: 0.7830 (p) cc_final: 0.7607 (m) REVERT: F 491 ASN cc_start: 0.7814 (t0) cc_final: 0.7430 (t160) REVERT: F 521 GLN cc_start: 0.8016 (tt0) cc_final: 0.7740 (tt0) REVERT: F 527 GLN cc_start: 0.7758 (mt0) cc_final: 0.7498 (mt0) REVERT: F 544 ASN cc_start: 0.7797 (t0) cc_final: 0.7573 (t0) REVERT: F 584 ASP cc_start: 0.6996 (t0) cc_final: 0.6740 (t0) REVERT: F 587 MET cc_start: 0.7905 (mtm) cc_final: 0.7642 (mtp) REVERT: F 642 LYS cc_start: 0.7389 (tttt) cc_final: 0.7105 (ttpp) REVERT: F 684 SER cc_start: 0.8137 (p) cc_final: 0.7823 (m) REVERT: F 687 GLU cc_start: 0.6678 (tt0) cc_final: 0.6284 (tt0) REVERT: F 761 THR cc_start: 0.7578 (p) cc_final: 0.7306 (t) REVERT: F 767 GLU cc_start: 0.7497 (mm-30) cc_final: 0.7031 (mm-30) REVERT: F 776 GLN cc_start: 0.7862 (mt0) cc_final: 0.7602 (mt0) REVERT: F 780 LEU cc_start: 0.7924 (tt) cc_final: 0.7686 (tm) REVERT: F 790 GLN cc_start: 0.7893 (mt0) cc_final: 0.7349 (mm-40) REVERT: F 829 ARG cc_start: 0.7080 (mtt180) cc_final: 0.6875 (mtt180) REVERT: F 835 ILE cc_start: 0.7953 (tt) cc_final: 0.7635 (tt) REVERT: F 845 ARG cc_start: 0.7363 (ttp-170) cc_final: 0.6926 (ptm-80) REVERT: F 846 GLU cc_start: 0.7209 (mm-30) cc_final: 0.6544 (mm-30) REVERT: F 869 SER cc_start: 0.8166 (t) cc_final: 0.7615 (p) REVERT: F 881 HIS cc_start: 0.7825 (t70) cc_final: 0.7246 (t70) REVERT: F 883 MET cc_start: 0.7603 (mtt) cc_final: 0.7207 (mtm) REVERT: F 885 TYR cc_start: 0.7332 (t80) cc_final: 0.6398 (t80) REVERT: F 898 ASP cc_start: 0.7434 (t0) cc_final: 0.7034 (t0) REVERT: F 900 TYR cc_start: 0.7970 (m-80) cc_final: 0.7298 (m-80) REVERT: F 901 GLN cc_start: 0.7507 (tt0) cc_final: 0.7203 (mt0) REVERT: F 914 ILE cc_start: 0.7559 (pt) cc_final: 0.7323 (mt) REVERT: F 929 GLN cc_start: 0.7117 (tt0) cc_final: 0.6766 (tt0) REVERT: F 951 ARG cc_start: 0.7898 (OUTLIER) cc_final: 0.7554 (mmm-85) REVERT: F 957 ILE cc_start: 0.8074 (mt) cc_final: 0.7734 (tt) REVERT: F 975 TYR cc_start: 0.7540 (m-80) cc_final: 0.7100 (m-80) REVERT: F 977 MET cc_start: 0.7289 (tpp) cc_final: 0.7009 (tpp) REVERT: F 992 GLN cc_start: 0.7510 (OUTLIER) cc_final: 0.7051 (mp10) REVERT: F 994 GLN cc_start: 0.7997 (OUTLIER) cc_final: 0.7426 (mt0) REVERT: F 1011 GLU cc_start: 0.7150 (tt0) cc_final: 0.6930 (tt0) REVERT: F 1051 MET cc_start: 0.6979 (OUTLIER) cc_final: 0.6775 (mtp) REVERT: F 1081 GLU cc_start: 0.7435 (tt0) cc_final: 0.7133 (OUTLIER) REVERT: J 65 SER cc_start: 0.8182 (t) cc_final: 0.7867 (p) REVERT: J 74 LYS cc_start: 0.8159 (mmtp) cc_final: 0.7814 (mmmt) REVERT: J 105 ASP cc_start: 0.6741 (m-30) cc_final: 0.6499 (t0) REVERT: J 134 ASP cc_start: 0.7345 (t0) cc_final: 0.7019 (t0) REVERT: J 159 ASP cc_start: 0.7444 (m-30) cc_final: 0.7202 (m-30) REVERT: J 223 ARG cc_start: 0.8021 (mmt90) cc_final: 0.7453 (mtt-85) REVERT: J 241 LEU cc_start: 0.8363 (mt) cc_final: 0.8161 (mm) REVERT: J 274 ARG cc_start: 0.7153 (mmt90) cc_final: 0.6806 (mmt90) REVERT: J 286 GLU cc_start: 0.7102 (tm-30) cc_final: 0.6871 (tt0) REVERT: J 297 LEU cc_start: 0.8188 (mt) cc_final: 0.7944 (mm) REVERT: J 309 ASP cc_start: 0.6994 (t0) cc_final: 0.6731 (t0) REVERT: J 328 TYR cc_start: 0.7658 (m-80) cc_final: 0.6967 (m-80) REVERT: J 331 LYS cc_start: 0.8453 (mtpt) cc_final: 0.8016 (mtpm) REVERT: J 332 ARG cc_start: 0.8235 (OUTLIER) cc_final: 0.7257 (mtt180) REVERT: J 336 ASP cc_start: 0.7169 (t0) cc_final: 0.6941 (t0) REVERT: J 343 GLU cc_start: 0.6989 (tt0) cc_final: 0.6728 (tt0) REVERT: J 344 ASP cc_start: 0.7560 (t70) cc_final: 0.7012 (t0) REVERT: J 349 TYR cc_start: 0.7362 (m-10) cc_final: 0.6927 (m-10) REVERT: J 350 TYR cc_start: 0.7065 (m-10) cc_final: 0.6648 (m-10) REVERT: J 351 LYS cc_start: 0.8129 (mtmt) cc_final: 0.7620 (mtmm) REVERT: J 372 MET cc_start: 0.8095 (mmm) cc_final: 0.7796 (mmp) REVERT: J 383 LYS cc_start: 0.7864 (mtpp) cc_final: 0.7608 (mtpp) REVERT: J 386 GLN cc_start: 0.7843 (tp-100) cc_final: 0.6993 (tp40) REVERT: J 390 ASP cc_start: 0.7065 (m-30) cc_final: 0.6711 (m-30) REVERT: J 391 LEU cc_start: 0.8365 (mt) cc_final: 0.8090 (mp) REVERT: J 411 TYR cc_start: 0.7811 (p90) cc_final: 0.7555 (p90) REVERT: J 418 GLU cc_start: 0.6558 (mm-30) cc_final: 0.6118 (mp0) REVERT: J 428 LYS cc_start: 0.8019 (tttt) cc_final: 0.7688 (tttt) REVERT: J 456 ASP cc_start: 0.7159 (m-30) cc_final: 0.6829 (m-30) REVERT: J 474 LYS cc_start: 0.7384 (ptmm) cc_final: 0.6963 (ptmm) REVERT: J 491 ASN cc_start: 0.7807 (t0) cc_final: 0.7357 (t0) REVERT: J 502 GLU cc_start: 0.7293 (tt0) cc_final: 0.6865 (tt0) REVERT: J 519 THR cc_start: 0.8340 (OUTLIER) cc_final: 0.7871 (t) REVERT: J 555 ARG cc_start: 0.7231 (mtp180) cc_final: 0.6898 (mtp-110) REVERT: J 589 GLN cc_start: 0.7331 (mm-40) cc_final: 0.6992 (mt0) REVERT: J 603 GLN cc_start: 0.7600 (mt0) cc_final: 0.7208 (mt0) REVERT: J 626 ILE cc_start: 0.7598 (pt) cc_final: 0.7315 (pp) REVERT: J 740 GLN cc_start: 0.7970 (mt0) cc_final: 0.7694 (mt0) REVERT: J 767 GLU cc_start: 0.7293 (mm-30) cc_final: 0.7070 (mm-30) REVERT: J 768 ARG cc_start: 0.7783 (ttm110) cc_final: 0.7445 (ttm110) REVERT: J 772 ARG cc_start: 0.8063 (tpp80) cc_final: 0.7713 (mtm-85) REVERT: J 782 VAL cc_start: 0.8408 (OUTLIER) cc_final: 0.8159 (p) REVERT: J 789 THR cc_start: 0.8190 (OUTLIER) cc_final: 0.7939 (p) REVERT: J 809 GLN cc_start: 0.7855 (mt0) cc_final: 0.7610 (mt0) REVERT: J 818 GLU cc_start: 0.7189 (mp0) cc_final: 0.6579 (mp0) REVERT: J 823 SER cc_start: 0.8263 (p) cc_final: 0.7948 (t) REVERT: J 824 ASN cc_start: 0.7703 (t0) cc_final: 0.7344 (t0) REVERT: J 830 VAL cc_start: 0.8250 (t) cc_final: 0.8023 (p) REVERT: J 843 ASP cc_start: 0.7445 (t0) cc_final: 0.7167 (t0) REVERT: J 846 GLU cc_start: 0.7408 (mm-30) cc_final: 0.6627 (mm-30) REVERT: J 886 GLU cc_start: 0.7189 (tp30) cc_final: 0.6838 (tp30) REVERT: J 898 ASP cc_start: 0.7578 (OUTLIER) cc_final: 0.7323 (t0) REVERT: J 911 LEU cc_start: 0.7815 (OUTLIER) cc_final: 0.7546 (tm) REVERT: J 913 ASP cc_start: 0.6988 (m-30) cc_final: 0.6553 (m-30) REVERT: J 916 GLN cc_start: 0.8174 (mm110) cc_final: 0.7925 (mm-40) REVERT: J 922 ARG cc_start: 0.7559 (ttm-80) cc_final: 0.7302 (ttm-80) REVERT: J 925 LEU cc_start: 0.8084 (tt) cc_final: 0.7844 (tm) REVERT: J 929 GLN cc_start: 0.7840 (tp-100) cc_final: 0.7368 (tp-100) REVERT: J 958 VAL cc_start: 0.8143 (OUTLIER) cc_final: 0.7715 (p) REVERT: J 969 LEU cc_start: 0.8237 (mt) cc_final: 0.8020 (mm) REVERT: J 970 SER cc_start: 0.8368 (m) cc_final: 0.7926 (p) REVERT: J 974 MET cc_start: 0.6942 (ttm) cc_final: 0.6691 (ttm) REVERT: J 981 LEU cc_start: 0.8256 (mt) cc_final: 0.7906 (mm) REVERT: J 1021 LYS cc_start: 0.8037 (mttt) cc_final: 0.7722 (mtmm) REVERT: J 1051 MET cc_start: 0.7304 (mtp) cc_final: 0.6865 (ttm) REVERT: J 1071 LYS cc_start: 0.7729 (mttt) cc_final: 0.7326 (mtpm) REVERT: J 1079 GLU cc_start: 0.7186 (tt0) cc_final: 0.6928 (tt0) REVERT: J 1081 GLU cc_start: 0.7351 (tt0) cc_final: 0.6983 (tm-30) REVERT: J 1082 VAL cc_start: 0.8039 (m) cc_final: 0.7150 (m) REVERT: J 1083 LYS cc_start: 0.7797 (mmtm) cc_final: 0.6134 (mmtm) REVERT: N 74 LYS cc_start: 0.8214 (mmpt) cc_final: 0.7995 (mmmt) REVERT: N 81 LYS cc_start: 0.7922 (ttmt) cc_final: 0.7352 (mtmm) REVERT: N 104 ILE cc_start: 0.8113 (mt) cc_final: 0.7754 (tt) REVERT: N 160 GLU cc_start: 0.7400 (OUTLIER) cc_final: 0.7102 (mt-10) REVERT: N 165 GLU cc_start: 0.6972 (mp0) cc_final: 0.6759 (mp0) REVERT: N 293 ASP cc_start: 0.7483 (t0) cc_final: 0.7223 (m-30) REVERT: N 310 GLU cc_start: 0.6965 (mp0) cc_final: 0.6593 (mt-10) REVERT: N 315 GLN cc_start: 0.7831 (tt0) cc_final: 0.7492 (mt0) REVERT: N 331 LYS cc_start: 0.8373 (mttt) cc_final: 0.7959 (mttm) REVERT: N 343 GLU cc_start: 0.7416 (tt0) cc_final: 0.7178 (tt0) REVERT: N 344 ASP cc_start: 0.7549 (t70) cc_final: 0.7099 (t0) REVERT: N 355 ILE cc_start: 0.8391 (mm) cc_final: 0.8168 (mm) REVERT: N 381 ASN cc_start: 0.7870 (m-40) cc_final: 0.7659 (t0) REVERT: N 389 GLN cc_start: 0.7311 (tp40) cc_final: 0.7009 (tt0) REVERT: N 399 THR cc_start: 0.8051 (OUTLIER) cc_final: 0.7782 (p) REVERT: N 401 GLU cc_start: 0.7468 (mp0) cc_final: 0.6890 (mp0) REVERT: N 428 LYS cc_start: 0.8187 (tttt) cc_final: 0.7790 (ttpp) REVERT: N 443 TRP cc_start: 0.8159 (t60) cc_final: 0.7510 (t60) REVERT: N 462 LYS cc_start: 0.7897 (ttpt) cc_final: 0.7516 (ttpt) REVERT: N 473 LEU cc_start: 0.7483 (OUTLIER) cc_final: 0.7067 (tp) REVERT: N 492 ASP cc_start: 0.6879 (p0) cc_final: 0.6613 (p0) REVERT: N 533 GLU cc_start: 0.7520 (OUTLIER) cc_final: 0.7283 (tp30) REVERT: N 584 ASP cc_start: 0.7540 (m-30) cc_final: 0.7236 (t0) REVERT: N 597 ASP cc_start: 0.6822 (m-30) cc_final: 0.6616 (t0) REVERT: N 635 LEU cc_start: 0.8511 (OUTLIER) cc_final: 0.8061 (mm) REVERT: N 643 LYS cc_start: 0.7680 (tttt) cc_final: 0.7409 (tttt) REVERT: N 682 PHE cc_start: 0.8129 (m-80) cc_final: 0.7551 (m-80) REVERT: N 728 LEU cc_start: 0.8353 (tt) cc_final: 0.7948 (tm) REVERT: N 740 GLN cc_start: 0.8068 (mt0) cc_final: 0.7429 (mt0) REVERT: N 746 ILE cc_start: 0.7993 (OUTLIER) cc_final: 0.7736 (pp) REVERT: N 755 PHE cc_start: 0.7510 (t80) cc_final: 0.7279 (t80) REVERT: N 757 THR cc_start: 0.8824 (t) cc_final: 0.8540 (p) REVERT: N 772 ARG cc_start: 0.7897 (mtp180) cc_final: 0.7649 (mtp180) REVERT: N 789 THR cc_start: 0.8028 (m) cc_final: 0.7549 (p) REVERT: N 791 LYS cc_start: 0.7992 (mmtp) cc_final: 0.7329 (mmtp) REVERT: N 818 GLU cc_start: 0.7276 (mp0) cc_final: 0.6626 (mp0) REVERT: N 837 TYR cc_start: 0.7821 (m-80) cc_final: 0.7508 (m-80) REVERT: N 845 ARG cc_start: 0.7303 (ttp80) cc_final: 0.6985 (ttp80) REVERT: N 846 GLU cc_start: 0.6999 (mm-30) cc_final: 0.6396 (mm-30) REVERT: N 864 ASN cc_start: 0.7448 (t0) cc_final: 0.7122 (p0) REVERT: N 866 GLU cc_start: 0.7538 (mt-10) cc_final: 0.7225 (mp0) REVERT: N 871 MET cc_start: 0.7849 (mtt) cc_final: 0.7466 (mtt) REVERT: N 885 TYR cc_start: 0.7699 (t80) cc_final: 0.6991 (t80) REVERT: N 886 GLU cc_start: 0.7091 (tp30) cc_final: 0.6412 (tp30) REVERT: N 890 ARG cc_start: 0.8222 (ttm170) cc_final: 0.7904 (mtp85) REVERT: N 900 TYR cc_start: 0.7358 (m-80) cc_final: 0.7071 (m-80) REVERT: N 913 ASP cc_start: 0.7339 (m-30) cc_final: 0.6870 (m-30) REVERT: N 922 ARG cc_start: 0.6921 (ttm110) cc_final: 0.6471 (ttm110) REVERT: N 929 GLN cc_start: 0.7898 (tp40) cc_final: 0.7551 (tm-30) REVERT: N 935 ASN cc_start: 0.8131 (m-40) cc_final: 0.7922 (m-40) REVERT: N 950 GLU cc_start: 0.7495 (mm-30) cc_final: 0.7249 (mt-10) REVERT: N 974 MET cc_start: 0.7553 (ttm) cc_final: 0.7207 (tmm) REVERT: N 981 LEU cc_start: 0.7923 (mt) cc_final: 0.7633 (mp) REVERT: N 991 ASP cc_start: 0.7187 (t70) cc_final: 0.6609 (t70) REVERT: N 992 GLN cc_start: 0.7593 (mm110) cc_final: 0.7351 (mp10) REVERT: N 1004 MET cc_start: 0.7893 (tpp) cc_final: 0.7613 (mmp) REVERT: N 1039 GLN cc_start: 0.7365 (mm110) cc_final: 0.7136 (mp10) REVERT: N 1066 CYS cc_start: 0.7503 (m) cc_final: 0.7097 (t) REVERT: N 1081 GLU cc_start: 0.7343 (tt0) cc_final: 0.6979 (tm-30) outliers start: 217 outliers final: 131 residues processed: 1722 average time/residue: 1.5119 time to fit residues: 3398.3589 Evaluate side-chains 1735 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 168 poor density : 1567 time to evaluate : 5.513 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 GLN Chi-restraints excluded: chain A residue 92 MET Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 253 LYS Chi-restraints excluded: chain A residue 318 LEU Chi-restraints excluded: chain A residue 358 VAL Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 423 ILE Chi-restraints excluded: chain A residue 482 ILE Chi-restraints excluded: chain A residue 516 THR Chi-restraints excluded: chain A residue 604 LEU Chi-restraints excluded: chain A residue 606 GLU Chi-restraints excluded: chain A residue 837 VAL Chi-restraints excluded: chain A residue 866 THR Chi-restraints excluded: chain A residue 914 GLU Chi-restraints excluded: chain A residue 933 HIS Chi-restraints excluded: chain A residue 1067 VAL Chi-restraints excluded: chain A residue 1196 ARG Chi-restraints excluded: chain A residue 1200 MET Chi-restraints excluded: chain A residue 1217 HIS Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 374 THR Chi-restraints excluded: chain E residue 69 GLU Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 236 GLN Chi-restraints excluded: chain E residue 330 LEU Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 375 VAL Chi-restraints excluded: chain E residue 393 VAL Chi-restraints excluded: chain E residue 438 VAL Chi-restraints excluded: chain E residue 484 SER Chi-restraints excluded: chain E residue 542 MET Chi-restraints excluded: chain E residue 568 HIS Chi-restraints excluded: chain E residue 570 MET Chi-restraints excluded: chain E residue 581 SER Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 789 MET Chi-restraints excluded: chain E residue 852 LYS Chi-restraints excluded: chain E residue 926 VAL Chi-restraints excluded: chain E residue 937 CYS Chi-restraints excluded: chain E residue 1136 MET Chi-restraints excluded: chain E residue 1145 ILE Chi-restraints excluded: chain E residue 1176 LEU Chi-restraints excluded: chain E residue 1187 LEU Chi-restraints excluded: chain E residue 1200 MET Chi-restraints excluded: chain G residue 374 THR Chi-restraints excluded: chain M residue 21 THR Chi-restraints excluded: chain M residue 169 VAL Chi-restraints excluded: chain M residue 245 LEU Chi-restraints excluded: chain M residue 358 VAL Chi-restraints excluded: chain M residue 412 LEU Chi-restraints excluded: chain M residue 423 ILE Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain M residue 539 ILE Chi-restraints excluded: chain M residue 568 HIS Chi-restraints excluded: chain M residue 785 MET Chi-restraints excluded: chain M residue 788 THR Chi-restraints excluded: chain M residue 914 GLU Chi-restraints excluded: chain M residue 920 ILE Chi-restraints excluded: chain M residue 1211 VAL Chi-restraints excluded: chain I residue 36 SER Chi-restraints excluded: chain I residue 57 LEU Chi-restraints excluded: chain I residue 69 GLU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 135 LEU Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 272 ASP Chi-restraints excluded: chain I residue 336 ILE Chi-restraints excluded: chain I residue 351 TYR Chi-restraints excluded: chain I residue 368 LEU Chi-restraints excluded: chain I residue 440 VAL Chi-restraints excluded: chain I residue 502 MET Chi-restraints excluded: chain I residue 507 THR Chi-restraints excluded: chain I residue 539 ILE Chi-restraints excluded: chain I residue 551 CYS Chi-restraints excluded: chain I residue 552 SER Chi-restraints excluded: chain I residue 562 ILE Chi-restraints excluded: chain I residue 568 HIS Chi-restraints excluded: chain I residue 812 GLU Chi-restraints excluded: chain I residue 903 MET Chi-restraints excluded: chain I residue 1136 MET Chi-restraints excluded: chain I residue 1163 LEU Chi-restraints excluded: chain K residue 374 THR Chi-restraints excluded: chain K residue 382 LEU Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 227 TYR Chi-restraints excluded: chain B residue 355 ILE Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 400 THR Chi-restraints excluded: chain B residue 515 ILE Chi-restraints excluded: chain B residue 626 ILE Chi-restraints excluded: chain B residue 642 LYS Chi-restraints excluded: chain B residue 775 SER Chi-restraints excluded: chain B residue 782 VAL Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain B residue 867 LEU Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 973 THR Chi-restraints excluded: chain B residue 998 ILE Chi-restraints excluded: chain B residue 1092 ILE Chi-restraints excluded: chain F residue 88 LEU Chi-restraints excluded: chain F residue 146 THR Chi-restraints excluded: chain F residue 220 VAL Chi-restraints excluded: chain F residue 227 TYR Chi-restraints excluded: chain F residue 269 LEU Chi-restraints excluded: chain F residue 283 LEU Chi-restraints excluded: chain F residue 307 LEU Chi-restraints excluded: chain F residue 341 SER Chi-restraints excluded: chain F residue 415 ASP Chi-restraints excluded: chain F residue 433 ASN Chi-restraints excluded: chain F residue 440 LEU Chi-restraints excluded: chain F residue 505 ARG Chi-restraints excluded: chain F residue 571 LYS Chi-restraints excluded: chain F residue 594 LEU Chi-restraints excluded: chain F residue 596 ASP Chi-restraints excluded: chain F residue 616 LEU Chi-restraints excluded: chain F residue 637 MET Chi-restraints excluded: chain F residue 757 THR Chi-restraints excluded: chain F residue 771 ARG Chi-restraints excluded: chain F residue 804 LEU Chi-restraints excluded: chain F residue 853 LEU Chi-restraints excluded: chain F residue 939 THR Chi-restraints excluded: chain F residue 951 ARG Chi-restraints excluded: chain F residue 956 ILE Chi-restraints excluded: chain F residue 992 GLN Chi-restraints excluded: chain F residue 994 GLN Chi-restraints excluded: chain F residue 1022 VAL Chi-restraints excluded: chain F residue 1041 ARG Chi-restraints excluded: chain F residue 1051 MET Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 56 VAL Chi-restraints excluded: chain J residue 152 VAL Chi-restraints excluded: chain J residue 188 SER Chi-restraints excluded: chain J residue 227 TYR Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 273 ASN Chi-restraints excluded: chain J residue 310 GLU Chi-restraints excluded: chain J residue 332 ARG Chi-restraints excluded: chain J residue 399 THR Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain J residue 519 THR Chi-restraints excluded: chain J residue 746 ILE Chi-restraints excluded: chain J residue 782 VAL Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 802 THR Chi-restraints excluded: chain J residue 898 ASP Chi-restraints excluded: chain J residue 911 LEU Chi-restraints excluded: chain J residue 958 VAL Chi-restraints excluded: chain J residue 1005 VAL Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain N residue 160 GLU Chi-restraints excluded: chain N residue 225 SER Chi-restraints excluded: chain N residue 399 THR Chi-restraints excluded: chain N residue 467 VAL Chi-restraints excluded: chain N residue 473 LEU Chi-restraints excluded: chain N residue 533 GLU Chi-restraints excluded: chain N residue 582 LEU Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 635 LEU Chi-restraints excluded: chain N residue 649 VAL Chi-restraints excluded: chain N residue 660 ILE Chi-restraints excluded: chain N residue 746 ILE Chi-restraints excluded: chain N residue 782 VAL Chi-restraints excluded: chain N residue 888 GLN Chi-restraints excluded: chain N residue 977 MET Chi-restraints excluded: chain N residue 994 GLN Chi-restraints excluded: chain N residue 998 ILE Chi-restraints excluded: chain N residue 1092 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 514 optimal weight: 0.9990 chunk 689 optimal weight: 0.9990 chunk 198 optimal weight: 7.9990 chunk 596 optimal weight: 0.6980 chunk 95 optimal weight: 9.9990 chunk 179 optimal weight: 7.9990 chunk 648 optimal weight: 0.9990 chunk 271 optimal weight: 2.9990 chunk 665 optimal weight: 0.7980 chunk 82 optimal weight: 2.9990 chunk 119 optimal weight: 0.0050 overall best weight: 0.6998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 129 GLN ** A 191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 243 ASN ** A 388 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 163 ASN E 236 GLN E 323 ASN E 364 ASN ** E1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 237 HIS ** M 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 64 ASN ** I 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 288 GLN I 427 ASN ** I 933 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1073 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 612 HIS ** B 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 863 ASN B 888 GLN B 916 GLN F 80 GLN ** F 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 433 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 612 HIS F 817 HIS F 833 ASN F 840 ASN J 427 GLN ** J 491 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 544 ASN ** J 824 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 929 GLN J 947 GLN ** N 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 544 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 809 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 856 HIS N 947 GLN N 966 GLN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4123 r_free = 0.4123 target = 0.182094 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3585 r_free = 0.3585 target = 0.134795 restraints weight = 83109.243| |-----------------------------------------------------------------------------| r_work (start): 0.3548 rms_B_bonded: 2.09 r_work: 0.3423 rms_B_bonded: 2.50 restraints_weight: 0.5000 r_work: 0.3273 rms_B_bonded: 4.07 restraints_weight: 0.2500 r_work (final): 0.3273 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7627 moved from start: 0.4726 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 67284 Z= 0.274 Angle : 0.668 19.228 91140 Z= 0.336 Chirality : 0.044 0.269 10172 Planarity : 0.005 0.103 11688 Dihedral : 5.932 131.945 9061 Min Nonbonded Distance : 2.409 Molprobity Statistics. All-atom Clashscore : 13.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.32 % Favored : 96.68 % Rotamer: Outliers : 2.96 % Allowed : 28.54 % Favored : 68.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.70 % Cis-general : 0.00 % Twisted Proline : 0.26 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.39 (0.09), residues: 8108 helix: 0.90 (0.08), residues: 4176 sheet: -1.06 (0.28), residues: 280 loop : -0.28 (0.11), residues: 3652 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP F 262 HIS 0.011 0.001 HIS B 51 PHE 0.027 0.002 PHE F 755 TYR 0.030 0.002 TYR N 900 ARG 0.013 0.001 ARG E 379 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 45956.57 seconds wall clock time: 778 minutes 3.75 seconds (46683.75 seconds total)