Starting phenix.real_space_refine on Mon Apr 8 09:05:51 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jfl_36213/04_2024/8jfl_36213_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jfl_36213/04_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_36213/04_2024/8jfl_36213.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jfl_36213/04_2024/8jfl_36213.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jfl_36213/04_2024/8jfl_36213_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jfl_36213/04_2024/8jfl_36213_updated.pdb" } 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 Residue "A GLU 196": "OE1" <-> "OE2" Residue "A GLU 449": "OE1" <-> "OE2" Residue "A PHE 524": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 882": "OE1" <-> "OE2" Residue "A GLU 930": "OE1" <-> "OE2" Residue "A GLU 941": "OE1" <-> "OE2" Residue "A GLU 1129": "OE1" <-> "OE2" Residue "A GLU 1152": "OE1" <-> "OE2" Residue "C ARG 335": "NH1" <-> "NH2" Residue "C GLU 372": "OE1" <-> "OE2" Residue "E GLU 196": "OE1" <-> "OE2" Residue "E GLU 449": "OE1" <-> "OE2" Residue "E PHE 524": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 882": "OE1" <-> "OE2" Residue "E GLU 930": "OE1" <-> "OE2" Residue "E GLU 941": "OE1" <-> "OE2" Residue "E GLU 1129": "OE1" <-> "OE2" Residue "E GLU 1152": "OE1" <-> "OE2" Residue "G ARG 335": "NH1" <-> "NH2" Residue "G GLU 372": "OE1" <-> "OE2" Residue "M GLU 196": "OE1" <-> "OE2" Residue "M GLU 449": "OE1" <-> "OE2" Residue "M PHE 524": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 882": "OE1" <-> "OE2" Residue "M GLU 930": "OE1" <-> "OE2" Residue "M GLU 941": "OE1" <-> "OE2" Residue "M GLU 1129": "OE1" <-> "OE2" Residue "M GLU 1152": "OE1" <-> "OE2" Residue "O ARG 335": "NH1" <-> "NH2" Residue "O GLU 372": "OE1" <-> "OE2" Residue "I GLU 196": "OE1" <-> "OE2" Residue "I GLU 449": "OE1" <-> "OE2" Residue "I PHE 524": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 882": "OE1" <-> "OE2" Residue "I GLU 930": "OE1" <-> "OE2" Residue "I GLU 941": "OE1" <-> "OE2" Residue "I GLU 1129": "OE1" <-> "OE2" Residue "I GLU 1152": "OE1" <-> "OE2" Residue "K ARG 335": "NH1" <-> "NH2" Residue "K GLU 372": "OE1" <-> "OE2" Residue "B GLU 113": "OE1" <-> "OE2" Residue "B GLU 165": "OE1" <-> "OE2" Residue "B GLU 198": "OE1" <-> "OE2" Residue "B GLU 210": "OE1" <-> "OE2" Residue "B GLU 247": "OE1" <-> "OE2" Residue "B ARG 274": "NH1" <-> "NH2" Residue "B GLU 354": "OE1" <-> "OE2" Residue "B GLU 362": "OE1" <-> "OE2" Residue "B GLU 364": "OE1" <-> "OE2" Residue "B GLU 387": "OE1" <-> "OE2" Residue "B GLU 457": "OE1" <-> "OE2" Residue "B GLU 490": "OE1" <-> "OE2" Residue "B GLU 533": "OE1" <-> "OE2" Residue "B GLU 623": "OE1" <-> "OE2" Residue "B GLU 677": "OE1" <-> "OE2" Residue "B GLU 686": "OE1" <-> "OE2" Residue "B GLU 759": "OE1" <-> "OE2" Residue "B ARG 771": "NH1" <-> "NH2" Residue "B GLU 819": "OE1" <-> "OE2" Residue "B GLU 820": "OE1" <-> "OE2" Residue "B GLU 886": "OE1" <-> "OE2" Residue "B GLU 906": "OE1" <-> "OE2" Residue "B GLU 1001": "OE1" <-> "OE2" Residue "B GLU 1081": "OE1" <-> "OE2" Residue "F GLU 113": "OE1" <-> "OE2" Residue "F GLU 165": "OE1" <-> "OE2" Residue "F GLU 198": "OE1" <-> "OE2" Residue "F GLU 210": "OE1" <-> "OE2" Residue "F GLU 247": "OE1" <-> "OE2" Residue "F ARG 274": "NH1" <-> "NH2" Residue "F GLU 354": "OE1" <-> "OE2" Residue "F GLU 362": "OE1" <-> "OE2" Residue "F GLU 364": "OE1" <-> "OE2" Residue "F GLU 387": "OE1" <-> "OE2" Residue "F GLU 457": "OE1" <-> "OE2" Residue "F GLU 490": "OE1" <-> "OE2" Residue "F GLU 533": "OE1" <-> "OE2" Residue "F GLU 623": "OE1" <-> "OE2" Residue "F GLU 677": "OE1" <-> "OE2" Residue "F GLU 686": "OE1" <-> "OE2" Residue "F GLU 759": "OE1" <-> "OE2" Residue "F ARG 771": "NH1" <-> "NH2" Residue "F GLU 819": "OE1" <-> "OE2" Residue "F GLU 820": "OE1" <-> "OE2" Residue "F GLU 886": "OE1" <-> "OE2" Residue "F GLU 906": "OE1" <-> "OE2" Residue "F GLU 1001": "OE1" <-> "OE2" Residue "F GLU 1030": "OE1" <-> "OE2" Residue "F GLU 1081": "OE1" <-> "OE2" Residue "J GLU 113": "OE1" <-> "OE2" Residue "J GLU 165": "OE1" <-> "OE2" Residue "J GLU 198": "OE1" <-> "OE2" Residue "J GLU 210": "OE1" <-> "OE2" Residue "J GLU 247": "OE1" <-> "OE2" Residue "J ARG 274": "NH1" <-> "NH2" Residue "J GLU 354": "OE1" <-> "OE2" Residue "J GLU 362": "OE1" <-> "OE2" Residue "J GLU 364": "OE1" <-> "OE2" Residue "J GLU 387": "OE1" <-> "OE2" Residue "J GLU 457": "OE1" <-> "OE2" Residue "J GLU 490": "OE1" <-> "OE2" Residue "J GLU 533": "OE1" <-> "OE2" Residue "J GLU 623": "OE1" <-> "OE2" Residue "J GLU 677": "OE1" <-> "OE2" Residue "J GLU 686": "OE1" <-> "OE2" Residue "J GLU 759": "OE1" <-> "OE2" Residue "J ARG 771": "NH1" <-> "NH2" Residue "J GLU 819": "OE1" <-> "OE2" Residue "J GLU 820": "OE1" <-> "OE2" Residue "J GLU 886": "OE1" <-> "OE2" Residue "J GLU 906": "OE1" <-> "OE2" Residue "J GLU 1001": "OE1" <-> "OE2" Residue "J GLU 1081": "OE1" <-> "OE2" Residue "N GLU 113": "OE1" <-> "OE2" Residue "N GLU 165": "OE1" <-> "OE2" Residue "N GLU 198": "OE1" <-> "OE2" Residue "N GLU 210": "OE1" <-> "OE2" Residue "N GLU 247": "OE1" <-> "OE2" Residue "N ARG 274": "NH1" <-> "NH2" Residue "N GLU 354": "OE1" <-> "OE2" Residue "N GLU 362": "OE1" <-> "OE2" Residue "N GLU 364": "OE1" <-> "OE2" Residue "N GLU 387": "OE1" <-> "OE2" Residue "N GLU 457": "OE1" <-> "OE2" Residue "N GLU 490": "OE1" <-> "OE2" Residue "N GLU 533": "OE1" <-> "OE2" Residue "N GLU 623": "OE1" <-> "OE2" Residue "N GLU 677": "OE1" <-> "OE2" Residue "N GLU 686": "OE1" <-> "OE2" Residue "N GLU 759": "OE1" <-> "OE2" Residue "N ARG 771": "NH1" <-> "NH2" Residue "N GLU 819": "OE1" <-> "OE2" Residue "N GLU 820": "OE1" <-> "OE2" Residue "N GLU 886": "OE1" <-> "OE2" Residue "N GLU 906": "OE1" <-> "OE2" Residue "N GLU 1001": "OE1" <-> "OE2" Residue "N GLU 1081": "OE1" <-> "OE2" Time to flip residues: 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/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: 24.89, per 1000 atoms: 0.38 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 - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=12, symmetry=0 Number of additional bonds: simple=12, symmetry=0 Coordination: Other bonds: Time building additional restraints: 20.85 Conformation dependent library (CDL) restraints added in 8.8 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... running ksdssp... Secondary structure from input PDB file: 388 helices and 48 sheets defined 49.1% alpha, 3.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 12.35 Creating SS restraints... Processing helix chain 'A' and resid 8 through 21 Processing helix chain 'A' and resid 23 through 25 No H-bonds generated for 'chain 'A' and resid 23 through 25' Processing helix chain 'A' and resid 44 through 50 Processing helix chain 'A' and resid 52 through 64 removed outlier: 3.715A pdb=" N ASN A 64 " --> pdb=" O ALA A 60 " (cutoff:3.500A) Processing helix chain 'A' and resid 68 through 104 removed outlier: 3.919A pdb=" N GLN A 95 " --> pdb=" O CYS A 91 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL A 96 " --> pdb=" O MET A 92 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N ASP A 97 " --> pdb=" O ILE A 93 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N LYS A 98 " --> pdb=" O ARG A 94 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N TYR A 104 " --> pdb=" O GLU A 100 " (cutoff:3.500A) Processing helix chain 'A' and resid 108 through 110 No H-bonds generated for 'chain 'A' and resid 108 through 110' Processing helix chain 'A' and resid 127 through 129 No H-bonds generated for 'chain 'A' and resid 127 through 129' Processing helix chain 'A' and resid 135 through 151 Processing helix chain 'A' and resid 159 through 171 Processing helix chain 'A' and resid 199 through 211 Processing helix chain 'A' and resid 232 through 245 Processing helix chain 'A' and resid 257 through 263 removed outlier: 4.063A pdb=" N VAL A 263 " --> pdb=" O LEU A 260 " (cutoff:3.500A) Processing helix chain 'A' and resid 273 through 286 Processing helix chain 'A' and resid 329 through 337 Processing helix chain 'A' and resid 377 through 385 removed outlier: 4.404A pdb=" N ASP A 381 " --> pdb=" O ASP A 378 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N GLU A 382 " --> pdb=" O ARG A 379 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN A 385 " --> pdb=" O GLU A 382 " (cutoff:3.500A) Processing helix chain 'A' and resid 401 through 414 Processing helix chain 'A' and resid 420 through 423 No H-bonds generated for 'chain 'A' and resid 420 through 423' Processing helix chain 'A' and resid 428 through 431 Processing helix chain 'A' and resid 449 through 457 Processing helix chain 'A' and resid 476 through 485 removed outlier: 3.641A pdb=" N SER A 484 " --> pdb=" O SER A 480 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N SER A 485 " --> pdb=" O HIS A 481 " (cutoff:3.500A) Processing helix chain 'A' and resid 506 through 508 No H-bonds generated for 'chain 'A' and resid 506 through 508' Processing helix chain 'A' and resid 523 through 526 No H-bonds generated for 'chain 'A' and resid 523 through 526' Processing helix chain 'A' and resid 531 through 533 No H-bonds generated for 'chain 'A' and resid 531 through 533' Processing helix chain 'A' and resid 536 through 553 removed outlier: 3.526A pdb=" N SER A 552 " --> pdb=" O SER A 548 " (cutoff:3.500A) Processing helix chain 'A' and resid 568 through 570 No H-bonds generated for 'chain 'A' and resid 568 through 570' Processing helix chain 'A' and resid 580 through 590 Processing helix chain 'A' and resid 606 through 608 No H-bonds generated for 'chain 'A' and resid 606 through 608' Processing helix chain 'A' and resid 617 through 619 No H-bonds generated for 'chain 'A' and resid 617 through 619' Processing helix chain 'A' and resid 767 through 770 Processing helix chain 'A' and resid 782 through 792 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) Proline residue: A 792 - end of helix Processing helix chain 'A' and resid 806 through 820 Processing helix chain 'A' and resid 823 through 832 Processing helix chain 'A' and resid 838 through 850 removed outlier: 4.361A pdb=" N ASP A 841 " --> pdb=" O GLU A 838 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N GLU A 842 " --> pdb=" O ALA A 839 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N CYS A 844 " --> pdb=" O ASP A 841 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU A 848 " --> pdb=" O THR A 845 " (cutoff:3.500A) Processing helix chain 'A' and resid 873 through 883 Processing helix chain 'A' and resid 891 through 907 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 912 Processing helix chain 'A' and resid 920 through 933 Processing helix chain 'A' and resid 939 through 945 Processing helix chain 'A' and resid 951 through 963 Processing helix chain 'A' and resid 1053 through 1063 Processing helix chain 'A' and resid 1071 through 1081 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 1094 through 1096 No H-bonds generated for 'chain 'A' and resid 1094 through 1096' Processing helix chain 'A' and resid 1107 through 1114 Processing helix chain 'A' and resid 1121 through 1140 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 1169 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 1186 through 1190 Processing helix chain 'A' and resid 1199 through 1210 removed outlier: 3.633A pdb=" N THR A1209 " --> pdb=" O LYS A1205 " (cutoff:3.500A) Processing helix chain 'C' and resid 330 through 335 Processing helix chain 'C' and resid 341 through 355 Processing helix chain 'C' and resid 368 through 370 No H-bonds generated for 'chain 'C' and resid 368 through 370' Processing helix chain 'C' and resid 376 through 379 No H-bonds generated for 'chain 'C' and resid 376 through 379' Processing helix chain 'E' and resid 8 through 21 Processing helix chain 'E' and resid 23 through 25 No H-bonds generated for 'chain 'E' and resid 23 through 25' Processing helix chain 'E' and resid 44 through 50 Processing helix chain 'E' and resid 52 through 64 removed outlier: 3.715A pdb=" N ASN E 64 " --> pdb=" O ALA E 60 " (cutoff:3.500A) Processing helix chain 'E' and resid 68 through 104 removed outlier: 3.919A pdb=" N GLN E 95 " --> pdb=" O CYS E 91 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL E 96 " --> pdb=" O MET E 92 " (cutoff:3.500A) removed outlier: 5.539A pdb=" N ASP E 97 " --> pdb=" O ILE E 93 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N LYS E 98 " --> pdb=" O ARG E 94 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N TYR E 104 " --> pdb=" O GLU E 100 " (cutoff:3.500A) Processing helix chain 'E' and resid 108 through 110 No H-bonds generated for 'chain 'E' and resid 108 through 110' Processing helix chain 'E' and resid 127 through 129 No H-bonds generated for 'chain 'E' and resid 127 through 129' Processing helix chain 'E' and resid 135 through 151 Processing helix chain 'E' and resid 159 through 171 Processing helix chain 'E' and resid 199 through 211 Processing helix chain 'E' and resid 232 through 245 Processing helix chain 'E' and resid 257 through 263 removed outlier: 4.063A pdb=" N VAL E 263 " --> pdb=" O LEU E 260 " (cutoff:3.500A) Processing helix chain 'E' and resid 273 through 286 Processing helix chain 'E' and resid 329 through 337 Processing helix chain 'E' and resid 377 through 385 removed outlier: 4.404A pdb=" N ASP E 381 " --> pdb=" O ASP E 378 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N GLU E 382 " --> pdb=" O ARG E 379 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLN E 385 " --> pdb=" O GLU E 382 " (cutoff:3.500A) Processing helix chain 'E' and resid 401 through 414 Processing helix chain 'E' and resid 420 through 423 No H-bonds generated for 'chain 'E' and resid 420 through 423' Processing helix chain 'E' and resid 428 through 431 Processing helix chain 'E' and resid 449 through 457 Processing helix chain 'E' and resid 476 through 485 removed outlier: 3.640A pdb=" N SER E 484 " --> pdb=" O SER E 480 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N SER E 485 " --> pdb=" O HIS E 481 " (cutoff:3.500A) Processing helix chain 'E' and resid 506 through 508 No H-bonds generated for 'chain 'E' and resid 506 through 508' Processing helix chain 'E' and resid 523 through 526 No H-bonds generated for 'chain 'E' and resid 523 through 526' Processing helix chain 'E' and resid 531 through 533 No H-bonds generated for 'chain 'E' and resid 531 through 533' Processing helix chain 'E' and resid 536 through 553 removed outlier: 3.526A pdb=" N SER E 552 " --> pdb=" O SER E 548 " (cutoff:3.500A) Processing helix chain 'E' and resid 568 through 570 No H-bonds generated for 'chain 'E' and resid 568 through 570' Processing helix chain 'E' and resid 580 through 590 Processing helix chain 'E' and resid 606 through 608 No H-bonds generated for 'chain 'E' and resid 606 through 608' Processing helix chain 'E' and resid 617 through 619 No H-bonds generated for 'chain 'E' and resid 617 through 619' Processing helix chain 'E' and resid 767 through 770 Processing helix chain 'E' and resid 782 through 792 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) Proline residue: E 792 - end of helix Processing helix chain 'E' and resid 806 through 820 Processing helix chain 'E' and resid 823 through 832 Processing helix chain 'E' and resid 838 through 850 removed outlier: 4.362A pdb=" N ASP E 841 " --> pdb=" O GLU E 838 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N GLU E 842 " --> pdb=" O ALA E 839 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N CYS E 844 " --> pdb=" O ASP E 841 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU E 848 " --> pdb=" O THR E 845 " (cutoff:3.500A) Processing helix chain 'E' and resid 873 through 883 Processing helix chain 'E' and resid 891 through 907 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 912 Processing helix chain 'E' and resid 920 through 933 Processing helix chain 'E' and resid 939 through 945 Processing helix chain 'E' and resid 951 through 963 Processing helix chain 'E' and resid 1053 through 1063 Processing helix chain 'E' and resid 1071 through 1081 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 1094 through 1096 No H-bonds generated for 'chain 'E' and resid 1094 through 1096' Processing helix chain 'E' and resid 1107 through 1114 Processing helix chain 'E' and resid 1121 through 1140 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 1169 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 1186 through 1190 Processing helix chain 'E' and resid 1199 through 1210 removed outlier: 3.634A pdb=" N THR E1209 " --> pdb=" O LYS E1205 " (cutoff:3.500A) Processing helix chain 'G' and resid 330 through 335 Processing helix chain 'G' and resid 341 through 355 Processing helix chain 'G' and resid 368 through 370 No H-bonds generated for 'chain 'G' and resid 368 through 370' Processing helix chain 'G' and resid 376 through 381 Processing helix chain 'M' and resid 8 through 21 Processing helix chain 'M' and resid 23 through 25 No H-bonds generated for 'chain 'M' and resid 23 through 25' Processing helix chain 'M' and resid 44 through 50 Processing helix chain 'M' and resid 52 through 64 removed outlier: 3.714A pdb=" N ASN M 64 " --> pdb=" O ALA M 60 " (cutoff:3.500A) Processing helix chain 'M' and resid 68 through 104 removed outlier: 3.918A pdb=" N GLN M 95 " --> pdb=" O CYS M 91 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL M 96 " --> pdb=" O MET M 92 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N ASP M 97 " --> pdb=" O ILE M 93 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N LYS M 98 " --> pdb=" O ARG M 94 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N TYR M 104 " --> pdb=" O GLU M 100 " (cutoff:3.500A) Processing helix chain 'M' and resid 108 through 110 No H-bonds generated for 'chain 'M' and resid 108 through 110' Processing helix chain 'M' and resid 127 through 129 No H-bonds generated for 'chain 'M' and resid 127 through 129' Processing helix chain 'M' and resid 135 through 151 Processing helix chain 'M' and resid 159 through 171 Processing helix chain 'M' and resid 199 through 211 Processing helix chain 'M' and resid 232 through 245 Processing helix chain 'M' and resid 257 through 263 removed outlier: 4.063A pdb=" N VAL M 263 " --> pdb=" O LEU M 260 " (cutoff:3.500A) Processing helix chain 'M' and resid 273 through 286 Processing helix chain 'M' and resid 329 through 337 Processing helix chain 'M' and resid 377 through 385 removed outlier: 4.404A pdb=" N ASP M 381 " --> pdb=" O ASP M 378 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N GLU M 382 " --> pdb=" O ARG M 379 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN M 385 " --> pdb=" O GLU M 382 " (cutoff:3.500A) Processing helix chain 'M' and resid 401 through 414 Processing helix chain 'M' and resid 420 through 423 No H-bonds generated for 'chain 'M' and resid 420 through 423' Processing helix chain 'M' and resid 428 through 431 Processing helix chain 'M' and resid 449 through 457 Processing helix chain 'M' and resid 476 through 485 removed outlier: 3.641A pdb=" N SER M 484 " --> pdb=" O SER M 480 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N SER M 485 " --> pdb=" O HIS M 481 " (cutoff:3.500A) Processing helix chain 'M' and resid 506 through 508 No H-bonds generated for 'chain 'M' and resid 506 through 508' Processing helix chain 'M' and resid 523 through 526 No H-bonds generated for 'chain 'M' and resid 523 through 526' Processing helix chain 'M' and resid 531 through 533 No H-bonds generated for 'chain 'M' and resid 531 through 533' Processing helix chain 'M' and resid 536 through 553 removed outlier: 3.526A pdb=" N SER M 552 " --> pdb=" O SER M 548 " (cutoff:3.500A) Processing helix chain 'M' and resid 568 through 570 No H-bonds generated for 'chain 'M' and resid 568 through 570' Processing helix chain 'M' and resid 580 through 590 Processing helix chain 'M' and resid 606 through 608 No H-bonds generated for 'chain 'M' and resid 606 through 608' Processing helix chain 'M' and resid 617 through 619 No H-bonds generated for 'chain 'M' and resid 617 through 619' Processing helix chain 'M' and resid 767 through 770 Processing helix chain 'M' and resid 782 through 792 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) Proline residue: M 792 - end of helix Processing helix chain 'M' and resid 806 through 820 Processing helix chain 'M' and resid 823 through 832 Processing helix chain 'M' and resid 838 through 850 removed outlier: 4.362A pdb=" N ASP M 841 " --> pdb=" O GLU M 838 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N GLU M 842 " --> pdb=" O ALA M 839 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N CYS M 844 " --> pdb=" O ASP M 841 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU M 848 " --> pdb=" O THR M 845 " (cutoff:3.500A) Processing helix chain 'M' and resid 873 through 883 Processing helix chain 'M' and resid 891 through 907 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 912 Processing helix chain 'M' and resid 920 through 933 Processing helix chain 'M' and resid 939 through 945 Processing helix chain 'M' and resid 951 through 963 Processing helix chain 'M' and resid 1053 through 1063 Processing helix chain 'M' and resid 1071 through 1081 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 1094 through 1096 No H-bonds generated for 'chain 'M' and resid 1094 through 1096' Processing helix chain 'M' and resid 1107 through 1114 Processing helix chain 'M' and resid 1121 through 1140 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 1169 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 1186 through 1190 Processing helix chain 'M' and resid 1199 through 1210 removed outlier: 3.633A pdb=" N THR M1209 " --> pdb=" O LYS M1205 " (cutoff:3.500A) Processing helix chain 'O' and resid 330 through 335 Processing helix chain 'O' and resid 341 through 355 Processing helix chain 'O' and resid 368 through 370 No H-bonds generated for 'chain 'O' and resid 368 through 370' Processing helix chain 'O' and resid 376 through 381 Processing helix chain 'I' and resid 8 through 21 Processing helix chain 'I' and resid 23 through 25 No H-bonds generated for 'chain 'I' and resid 23 through 25' Processing helix chain 'I' and resid 44 through 50 Processing helix chain 'I' and resid 52 through 64 removed outlier: 3.715A pdb=" N ASN I 64 " --> pdb=" O ALA I 60 " (cutoff:3.500A) Processing helix chain 'I' and resid 68 through 104 removed outlier: 3.919A pdb=" N GLN I 95 " --> pdb=" O CYS I 91 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL I 96 " --> pdb=" O MET I 92 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N ASP I 97 " --> pdb=" O ILE I 93 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N LYS I 98 " --> pdb=" O ARG I 94 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N TYR I 104 " --> pdb=" O GLU I 100 " (cutoff:3.500A) Processing helix chain 'I' and resid 108 through 110 No H-bonds generated for 'chain 'I' and resid 108 through 110' Processing helix chain 'I' and resid 127 through 129 No H-bonds generated for 'chain 'I' and resid 127 through 129' Processing helix chain 'I' and resid 135 through 151 Processing helix chain 'I' and resid 159 through 171 Processing helix chain 'I' and resid 199 through 211 Processing helix chain 'I' and resid 232 through 245 Processing helix chain 'I' and resid 257 through 263 removed outlier: 4.063A pdb=" N VAL I 263 " --> pdb=" O LEU I 260 " (cutoff:3.500A) Processing helix chain 'I' and resid 273 through 286 Processing helix chain 'I' and resid 329 through 337 Processing helix chain 'I' and resid 377 through 385 removed outlier: 4.404A pdb=" N ASP I 381 " --> pdb=" O ASP I 378 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N GLU I 382 " --> pdb=" O ARG I 379 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN I 385 " --> pdb=" O GLU I 382 " (cutoff:3.500A) Processing helix chain 'I' and resid 401 through 414 Processing helix chain 'I' and resid 420 through 423 No H-bonds generated for 'chain 'I' and resid 420 through 423' Processing helix chain 'I' and resid 428 through 431 Processing helix chain 'I' and resid 449 through 457 Processing helix chain 'I' and resid 476 through 485 removed outlier: 3.640A pdb=" N SER I 484 " --> pdb=" O SER I 480 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N SER I 485 " --> pdb=" O HIS I 481 " (cutoff:3.500A) Processing helix chain 'I' and resid 506 through 508 No H-bonds generated for 'chain 'I' and resid 506 through 508' Processing helix chain 'I' and resid 523 through 526 No H-bonds generated for 'chain 'I' and resid 523 through 526' Processing helix chain 'I' and resid 531 through 533 No H-bonds generated for 'chain 'I' and resid 531 through 533' Processing helix chain 'I' and resid 536 through 553 removed outlier: 3.525A pdb=" N SER I 552 " --> pdb=" O SER I 548 " (cutoff:3.500A) Processing helix chain 'I' and resid 568 through 570 No H-bonds generated for 'chain 'I' and resid 568 through 570' Processing helix chain 'I' and resid 580 through 590 Processing helix chain 'I' and resid 606 through 608 No H-bonds generated for 'chain 'I' and resid 606 through 608' Processing helix chain 'I' and resid 617 through 619 No H-bonds generated for 'chain 'I' and resid 617 through 619' Processing helix chain 'I' and resid 767 through 770 Processing helix chain 'I' and resid 782 through 792 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) Proline residue: I 792 - end of helix Processing helix chain 'I' and resid 806 through 820 Processing helix chain 'I' and resid 823 through 832 Processing helix chain 'I' and resid 838 through 850 removed outlier: 4.361A pdb=" N ASP I 841 " --> pdb=" O GLU I 838 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N GLU I 842 " --> pdb=" O ALA I 839 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N CYS I 844 " --> pdb=" O ASP I 841 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU I 848 " --> pdb=" O THR I 845 " (cutoff:3.500A) Processing helix chain 'I' and resid 873 through 883 Processing helix chain 'I' and resid 891 through 907 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 912 Processing helix chain 'I' and resid 920 through 933 Processing helix chain 'I' and resid 939 through 945 Processing helix chain 'I' and resid 951 through 963 Processing helix chain 'I' and resid 1053 through 1063 Processing helix chain 'I' and resid 1071 through 1081 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 1094 through 1096 No H-bonds generated for 'chain 'I' and resid 1094 through 1096' Processing helix chain 'I' and resid 1107 through 1114 Processing helix chain 'I' and resid 1121 through 1140 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 1169 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 1186 through 1190 Processing helix chain 'I' and resid 1199 through 1210 removed outlier: 3.633A pdb=" N THR I1209 " --> pdb=" O LYS I1205 " (cutoff:3.500A) Processing helix chain 'K' and resid 330 through 335 Processing helix chain 'K' and resid 341 through 355 Processing helix chain 'K' and resid 368 through 370 No H-bonds generated for 'chain 'K' and resid 368 through 370' Processing helix chain 'K' and resid 376 through 381 Processing helix chain 'B' and resid 45 through 59 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 103 removed outlier: 4.253A pdb=" N ARG B 103 " --> pdb=" O LEU B 99 " (cutoff:3.500A) Processing helix chain 'B' and resid 110 through 131 removed outlier: 3.632A pdb=" N TYR B 127 " --> pdb=" O ARG B 123 " (cutoff:3.500A) Processing helix chain 'B' and resid 134 through 141 Processing helix chain 'B' and resid 172 through 188 Processing helix chain 'B' and resid 196 through 214 removed outlier: 4.124A pdb=" N ARG B 211 " --> pdb=" O PHE B 207 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N VAL B 212 " --> pdb=" O CYS B 208 " (cutoff:3.500A) removed outlier: 5.738A pdb=" N TYR B 213 " --> pdb=" O VAL B 209 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N ARG B 214 " --> pdb=" O GLU B 210 " (cutoff:3.500A) Processing helix chain 'B' and resid 236 through 249 Processing helix chain 'B' and resid 261 through 263 No H-bonds generated for 'chain 'B' and resid 261 through 263' Processing helix chain 'B' and resid 269 through 282 removed outlier: 3.508A pdb=" N LEU B 282 " --> pdb=" O THR B 278 " (cutoff:3.500A) Processing helix chain 'B' and resid 295 through 300 removed outlier: 3.696A pdb=" N CYS B 299 " --> pdb=" O ALA B 295 " (cutoff:3.500A) Processing helix chain 'B' and resid 310 through 324 Processing helix chain 'B' and resid 354 through 358 Processing helix chain 'B' and resid 366 through 378 removed outlier: 3.582A pdb=" N ASP B 375 " --> pdb=" O MET B 372 " (cutoff:3.500A) Processing helix chain 'B' and resid 382 through 395 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 414 through 422 removed outlier: 5.112A pdb=" N GLU B 418 " --> pdb=" O ASP B 415 " (cutoff:3.500A) Processing helix chain 'B' and resid 442 through 455 Processing helix chain 'B' and resid 461 through 464 No H-bonds generated for 'chain 'B' and resid 461 through 464' Processing helix chain 'B' and resid 473 through 475 No H-bonds generated for 'chain 'B' and resid 473 through 475' Processing helix chain 'B' and resid 504 through 512 Processing helix chain 'B' and resid 531 through 540 removed outlier: 4.188A pdb=" N GLN B 540 " --> pdb=" O LYS B 536 " (cutoff:3.500A) Processing helix chain 'B' and resid 578 through 580 No H-bonds generated for 'chain 'B' and resid 578 through 580' Processing helix chain 'B' and resid 586 through 589 Processing helix chain 'B' and resid 591 through 608 Processing helix chain 'B' and resid 623 through 626 Processing helix chain 'B' and resid 628 through 643 removed outlier: 3.668A pdb=" N ASN B 632 " --> pdb=" O SER B 629 " (cutoff:3.500A) Proline residue: B 633 - end of helix Processing helix chain 'B' and resid 656 through 659 No H-bonds generated for 'chain 'B' and resid 656 through 659' Processing helix chain 'B' and resid 716 through 720 Processing helix chain 'B' and resid 727 through 732 removed outlier: 3.974A pdb=" N ASN B 732 " --> pdb=" O LEU B 728 " (cutoff:3.500A) Processing helix chain 'B' and resid 737 through 750 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 762 through 775 Processing helix chain 'B' and resid 779 through 788 Processing helix chain 'B' and resid 794 through 805 removed outlier: 3.631A pdb=" N ALA B 797 " --> pdb=" O SER B 794 " (cutoff:3.500A) Proline residue: B 798 - end of helix removed outlier: 3.615A pdb=" N THR B 801 " --> pdb=" O PRO B 798 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE B 803 " --> pdb=" O ILE B 800 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N VAL B 805 " --> pdb=" O THR B 802 " (cutoff:3.500A) Processing helix chain 'B' and resid 828 through 836 Processing helix chain 'B' and resid 845 through 863 Processing helix chain 'B' and resid 865 through 868 removed outlier: 3.503A pdb=" N PHE B 868 " --> pdb=" O PRO B 865 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 865 through 868' Processing helix chain 'B' and resid 876 through 891 Processing helix chain 'B' and resid 899 through 901 No H-bonds generated for 'chain 'B' and resid 899 through 901' Processing helix chain 'B' and resid 904 through 914 Processing helix chain 'B' and resid 924 through 934 Processing helix chain 'B' and resid 941 through 950 Processing helix chain 'B' and resid 968 through 971 No H-bonds generated for 'chain 'B' and resid 968 through 971' Processing helix chain 'B' and resid 977 through 989 removed outlier: 4.426A pdb=" N ASN B 989 " --> pdb=" O ASP B 985 " (cutoff:3.500A) Processing helix chain 'B' and resid 993 through 1012 Processing helix chain 'B' and resid 1024 through 1043 Processing helix chain 'B' and resid 1052 through 1056 Processing helix chain 'B' and resid 1065 through 1079 Processing helix chain 'F' and resid 45 through 59 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 103 removed outlier: 4.253A pdb=" N ARG F 103 " --> pdb=" O LEU F 99 " (cutoff:3.500A) Processing helix chain 'F' and resid 110 through 131 removed outlier: 3.632A pdb=" N TYR F 127 " --> pdb=" O ARG F 123 " (cutoff:3.500A) Processing helix chain 'F' and resid 134 through 141 Processing helix chain 'F' and resid 172 through 188 Processing helix chain 'F' and resid 196 through 214 removed outlier: 4.123A pdb=" N ARG F 211 " --> pdb=" O PHE F 207 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N VAL F 212 " --> pdb=" O CYS F 208 " (cutoff:3.500A) removed outlier: 5.737A pdb=" N TYR F 213 " --> pdb=" O VAL F 209 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ARG F 214 " --> pdb=" O GLU F 210 " (cutoff:3.500A) Processing helix chain 'F' and resid 236 through 249 Processing helix chain 'F' and resid 261 through 263 No H-bonds generated for 'chain 'F' and resid 261 through 263' Processing helix chain 'F' and resid 269 through 281 Processing helix chain 'F' and resid 295 through 300 removed outlier: 3.697A pdb=" N CYS F 299 " --> pdb=" O ALA F 295 " (cutoff:3.500A) Processing helix chain 'F' and resid 310 through 324 Processing helix chain 'F' and resid 354 through 358 Processing helix chain 'F' and resid 366 through 378 removed outlier: 3.581A pdb=" N ASP F 375 " --> pdb=" O MET F 372 " (cutoff:3.500A) Processing helix chain 'F' and resid 382 through 395 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 414 through 422 removed outlier: 5.111A pdb=" N GLU F 418 " --> pdb=" O ASP F 415 " (cutoff:3.500A) Processing helix chain 'F' and resid 442 through 455 Processing helix chain 'F' and resid 461 through 464 No H-bonds generated for 'chain 'F' and resid 461 through 464' Processing helix chain 'F' and resid 473 through 475 No H-bonds generated for 'chain 'F' and resid 473 through 475' Processing helix chain 'F' and resid 504 through 512 Processing helix chain 'F' and resid 531 through 540 removed outlier: 4.188A pdb=" N GLN F 540 " --> pdb=" O LYS F 536 " (cutoff:3.500A) Processing helix chain 'F' and resid 578 through 580 No H-bonds generated for 'chain 'F' and resid 578 through 580' Processing helix chain 'F' and resid 586 through 589 Processing helix chain 'F' and resid 591 through 608 Processing helix chain 'F' and resid 623 through 626 Processing helix chain 'F' and resid 628 through 643 removed outlier: 3.668A pdb=" N ASN F 632 " --> pdb=" O SER F 629 " (cutoff:3.500A) Proline residue: F 633 - end of helix Processing helix chain 'F' and resid 656 through 659 No H-bonds generated for 'chain 'F' and resid 656 through 659' Processing helix chain 'F' and resid 716 through 720 Processing helix chain 'F' and resid 727 through 732 removed outlier: 3.974A pdb=" N ASN F 732 " --> pdb=" O LEU F 728 " (cutoff:3.500A) Processing helix chain 'F' and resid 737 through 750 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 762 through 775 Processing helix chain 'F' and resid 779 through 788 Processing helix chain 'F' and resid 794 through 805 removed outlier: 3.631A pdb=" N ALA F 797 " --> pdb=" O SER F 794 " (cutoff:3.500A) Proline residue: F 798 - end of helix removed outlier: 3.615A pdb=" N THR F 801 " --> pdb=" O PRO F 798 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N PHE F 803 " --> pdb=" O ILE F 800 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N VAL F 805 " --> pdb=" O THR F 802 " (cutoff:3.500A) Processing helix chain 'F' and resid 828 through 836 Processing helix chain 'F' and resid 845 through 863 Processing helix chain 'F' and resid 865 through 868 removed outlier: 3.502A pdb=" N PHE F 868 " --> pdb=" O PRO F 865 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 865 through 868' Processing helix chain 'F' and resid 876 through 891 Processing helix chain 'F' and resid 899 through 901 No H-bonds generated for 'chain 'F' and resid 899 through 901' Processing helix chain 'F' and resid 904 through 914 Processing helix chain 'F' and resid 924 through 934 Processing helix chain 'F' and resid 941 through 950 Processing helix chain 'F' and resid 968 through 971 No H-bonds generated for 'chain 'F' and resid 968 through 971' Processing helix chain 'F' and resid 977 through 989 removed outlier: 4.426A pdb=" N ASN F 989 " --> pdb=" O ASP F 985 " (cutoff:3.500A) Processing helix chain 'F' and resid 993 through 1012 Processing helix chain 'F' and resid 1024 through 1043 Processing helix chain 'F' and resid 1052 through 1056 Processing helix chain 'F' and resid 1065 through 1079 Processing helix chain 'J' and resid 45 through 59 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 103 removed outlier: 4.252A pdb=" N ARG J 103 " --> pdb=" O LEU J 99 " (cutoff:3.500A) Processing helix chain 'J' and resid 110 through 131 removed outlier: 3.632A pdb=" N TYR J 127 " --> pdb=" O ARG J 123 " (cutoff:3.500A) Processing helix chain 'J' and resid 134 through 141 Processing helix chain 'J' and resid 172 through 188 Processing helix chain 'J' and resid 196 through 214 removed outlier: 4.123A pdb=" N ARG J 211 " --> pdb=" O PHE J 207 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N VAL J 212 " --> pdb=" O CYS J 208 " (cutoff:3.500A) removed outlier: 5.737A pdb=" N TYR J 213 " --> pdb=" O VAL J 209 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N ARG J 214 " --> pdb=" O GLU J 210 " (cutoff:3.500A) Processing helix chain 'J' and resid 236 through 249 Processing helix chain 'J' and resid 261 through 263 No H-bonds generated for 'chain 'J' and resid 261 through 263' Processing helix chain 'J' and resid 269 through 282 Processing helix chain 'J' and resid 295 through 300 removed outlier: 3.696A pdb=" N CYS J 299 " --> pdb=" O ALA J 295 " (cutoff:3.500A) Processing helix chain 'J' and resid 310 through 324 Processing helix chain 'J' and resid 354 through 358 Processing helix chain 'J' and resid 366 through 378 removed outlier: 3.582A pdb=" N ASP J 375 " --> pdb=" O MET J 372 " (cutoff:3.500A) Processing helix chain 'J' and resid 382 through 395 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 414 through 422 removed outlier: 5.111A pdb=" N GLU J 418 " --> pdb=" O ASP J 415 " (cutoff:3.500A) Processing helix chain 'J' and resid 442 through 455 Processing helix chain 'J' and resid 461 through 464 No H-bonds generated for 'chain 'J' and resid 461 through 464' Processing helix chain 'J' and resid 473 through 475 No H-bonds generated for 'chain 'J' and resid 473 through 475' Processing helix chain 'J' and resid 504 through 512 Processing helix chain 'J' and resid 531 through 540 removed outlier: 4.189A pdb=" N GLN J 540 " --> pdb=" O LYS J 536 " (cutoff:3.500A) Processing helix chain 'J' and resid 578 through 580 No H-bonds generated for 'chain 'J' and resid 578 through 580' Processing helix chain 'J' and resid 586 through 589 Processing helix chain 'J' and resid 591 through 608 Processing helix chain 'J' and resid 623 through 626 Processing helix chain 'J' and resid 628 through 643 removed outlier: 3.668A pdb=" N ASN J 632 " --> pdb=" O SER J 629 " (cutoff:3.500A) Proline residue: J 633 - end of helix Processing helix chain 'J' and resid 656 through 659 No H-bonds generated for 'chain 'J' and resid 656 through 659' Processing helix chain 'J' and resid 716 through 720 Processing helix chain 'J' and resid 727 through 732 removed outlier: 3.974A pdb=" N ASN J 732 " --> pdb=" O LEU J 728 " (cutoff:3.500A) Processing helix chain 'J' and resid 737 through 750 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 762 through 775 Processing helix chain 'J' and resid 779 through 788 Processing helix chain 'J' and resid 794 through 805 removed outlier: 3.631A pdb=" N ALA J 797 " --> pdb=" O SER J 794 " (cutoff:3.500A) Proline residue: J 798 - end of helix removed outlier: 3.616A pdb=" N THR J 801 " --> pdb=" O PRO J 798 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N PHE J 803 " --> pdb=" O ILE J 800 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N VAL J 805 " --> pdb=" O THR J 802 " (cutoff:3.500A) Processing helix chain 'J' and resid 828 through 836 Processing helix chain 'J' and resid 845 through 863 Processing helix chain 'J' and resid 865 through 868 removed outlier: 3.503A pdb=" N PHE J 868 " --> pdb=" O PRO J 865 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 865 through 868' Processing helix chain 'J' and resid 876 through 891 Processing helix chain 'J' and resid 899 through 901 No H-bonds generated for 'chain 'J' and resid 899 through 901' Processing helix chain 'J' and resid 904 through 914 Processing helix chain 'J' and resid 924 through 934 Processing helix chain 'J' and resid 941 through 950 Processing helix chain 'J' and resid 968 through 971 No H-bonds generated for 'chain 'J' and resid 968 through 971' Processing helix chain 'J' and resid 977 through 989 removed outlier: 4.427A pdb=" N ASN J 989 " --> pdb=" O ASP J 985 " (cutoff:3.500A) Processing helix chain 'J' and resid 993 through 1012 Processing helix chain 'J' and resid 1024 through 1043 Processing helix chain 'J' and resid 1052 through 1056 Processing helix chain 'J' and resid 1065 through 1079 Processing helix chain 'N' and resid 45 through 59 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 103 removed outlier: 4.253A pdb=" N ARG N 103 " --> pdb=" O LEU N 99 " (cutoff:3.500A) Processing helix chain 'N' and resid 110 through 131 removed outlier: 3.632A pdb=" N TYR N 127 " --> pdb=" O ARG N 123 " (cutoff:3.500A) Processing helix chain 'N' and resid 134 through 141 Processing helix chain 'N' and resid 172 through 188 Processing helix chain 'N' and resid 196 through 214 removed outlier: 4.124A pdb=" N ARG N 211 " --> pdb=" O PHE N 207 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N VAL N 212 " --> pdb=" O CYS N 208 " (cutoff:3.500A) removed outlier: 5.737A pdb=" N TYR N 213 " --> pdb=" O VAL N 209 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N ARG N 214 " --> pdb=" O GLU N 210 " (cutoff:3.500A) Processing helix chain 'N' and resid 236 through 249 Processing helix chain 'N' and resid 261 through 263 No H-bonds generated for 'chain 'N' and resid 261 through 263' Processing helix chain 'N' and resid 269 through 282 Processing helix chain 'N' and resid 295 through 300 removed outlier: 3.696A pdb=" N CYS N 299 " --> pdb=" O ALA N 295 " (cutoff:3.500A) Processing helix chain 'N' and resid 310 through 324 Processing helix chain 'N' and resid 354 through 358 Processing helix chain 'N' and resid 366 through 378 removed outlier: 3.582A pdb=" N ASP N 375 " --> pdb=" O MET N 372 " (cutoff:3.500A) Processing helix chain 'N' and resid 382 through 395 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 414 through 422 removed outlier: 5.112A pdb=" N GLU N 418 " --> pdb=" O ASP N 415 " (cutoff:3.500A) Processing helix chain 'N' and resid 442 through 455 Processing helix chain 'N' and resid 461 through 464 No H-bonds generated for 'chain 'N' and resid 461 through 464' Processing helix chain 'N' and resid 473 through 475 No H-bonds generated for 'chain 'N' and resid 473 through 475' Processing helix chain 'N' and resid 504 through 512 Processing helix chain 'N' and resid 531 through 540 removed outlier: 4.188A pdb=" N GLN N 540 " --> pdb=" O LYS N 536 " (cutoff:3.500A) Processing helix chain 'N' and resid 578 through 580 No H-bonds generated for 'chain 'N' and resid 578 through 580' Processing helix chain 'N' and resid 586 through 589 Processing helix chain 'N' and resid 591 through 608 Processing helix chain 'N' and resid 623 through 626 Processing helix chain 'N' and resid 628 through 643 removed outlier: 3.668A pdb=" N ASN N 632 " --> pdb=" O SER N 629 " (cutoff:3.500A) Proline residue: N 633 - end of helix Processing helix chain 'N' and resid 656 through 659 No H-bonds generated for 'chain 'N' and resid 656 through 659' Processing helix chain 'N' and resid 716 through 720 Processing helix chain 'N' and resid 727 through 732 removed outlier: 3.975A pdb=" N ASN N 732 " --> pdb=" O LEU N 728 " (cutoff:3.500A) Processing helix chain 'N' and resid 737 through 750 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 762 through 775 Processing helix chain 'N' and resid 779 through 788 Processing helix chain 'N' and resid 794 through 805 removed outlier: 3.631A pdb=" N ALA N 797 " --> pdb=" O SER N 794 " (cutoff:3.500A) Proline residue: N 798 - end of helix removed outlier: 3.615A pdb=" N THR N 801 " --> pdb=" O PRO N 798 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N PHE N 803 " --> pdb=" O ILE N 800 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N VAL N 805 " --> pdb=" O THR N 802 " (cutoff:3.500A) Processing helix chain 'N' and resid 828 through 836 Processing helix chain 'N' and resid 845 through 863 Processing helix chain 'N' and resid 865 through 868 removed outlier: 3.503A pdb=" N PHE N 868 " --> pdb=" O PRO N 865 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 865 through 868' Processing helix chain 'N' and resid 876 through 891 Processing helix chain 'N' and resid 899 through 901 No H-bonds generated for 'chain 'N' and resid 899 through 901' Processing helix chain 'N' and resid 904 through 914 Processing helix chain 'N' and resid 924 through 934 Processing helix chain 'N' and resid 941 through 950 Processing helix chain 'N' and resid 968 through 971 No H-bonds generated for 'chain 'N' and resid 968 through 971' Processing helix chain 'N' and resid 977 through 989 removed outlier: 4.425A pdb=" N ASN N 989 " --> pdb=" O ASP N 985 " (cutoff:3.500A) Processing helix chain 'N' and resid 993 through 1012 Processing helix chain 'N' and resid 1024 through 1043 Processing helix chain 'N' and resid 1052 through 1056 Processing helix chain 'N' and resid 1065 through 1079 Processing sheet with id= A, 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= B, first strand: chain 'A' and resid 599 through 601 removed outlier: 6.280A pdb=" N VAL A 440 " --> pdb=" O GLN A 600 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'A' and resid 472 through 474 Processing sheet with id= D, first strand: chain 'A' and resid 853 through 855 Processing sheet with id= E, first strand: chain 'A' and resid 1084 through 1087 Processing sheet with id= F, 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= G, first strand: chain 'E' and resid 599 through 601 removed outlier: 6.280A pdb=" N VAL E 440 " --> pdb=" O GLN E 600 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'E' and resid 472 through 474 Processing sheet with id= I, first strand: chain 'E' and resid 853 through 855 Processing sheet with id= J, first strand: chain 'E' and resid 1084 through 1087 Processing sheet with id= K, 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= L, first strand: chain 'M' and resid 599 through 601 removed outlier: 6.280A pdb=" N VAL M 440 " --> pdb=" O GLN M 600 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'M' and resid 472 through 474 Processing sheet with id= N, first strand: chain 'M' and resid 853 through 855 Processing sheet with id= O, first strand: chain 'M' and resid 1084 through 1087 Processing sheet with id= P, 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= Q, first strand: chain 'I' and resid 599 through 601 removed outlier: 6.279A pdb=" N VAL I 440 " --> pdb=" O GLN I 600 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'I' and resid 472 through 474 Processing sheet with id= S, first strand: chain 'I' and resid 853 through 855 Processing sheet with id= T, first strand: chain 'I' and resid 1084 through 1087 Processing sheet with id= U, first strand: chain 'B' and resid 81 through 83 Processing sheet with id= V, first strand: chain 'B' and resid 396 through 398 Processing sheet with id= W, first strand: chain 'B' and resid 410 through 412 Processing sheet with id= X, first strand: chain 'B' and resid 498 through 501 Processing sheet with id= Y, first strand: chain 'B' and resid 526 through 529 removed outlier: 6.124A pdb=" N THR B 572 " --> pdb=" O GLN B 527 " (cutoff:3.500A) removed outlier: 7.213A pdb=" N TRP B 529 " --> pdb=" O THR B 572 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N VAL B 574 " --> pdb=" O TRP B 529 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LYS B 571 " --> pdb=" O ILE B 568 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'B' and resid 873 through 875 removed outlier: 6.296A pdb=" N GLN B 809 " --> pdb=" O ILE B 874 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'B' and resid 956 through 958 Processing sheet with id= AB, first strand: chain 'F' and resid 81 through 83 Processing sheet with id= AC, first strand: chain 'F' and resid 396 through 398 Processing sheet with id= AD, first strand: chain 'F' and resid 410 through 412 Processing sheet with id= AE, first strand: chain 'F' and resid 498 through 501 Processing sheet with id= AF, first strand: chain 'F' and resid 526 through 529 removed outlier: 6.124A pdb=" N THR F 572 " --> pdb=" O GLN F 527 " (cutoff:3.500A) removed outlier: 7.213A pdb=" N TRP F 529 " --> pdb=" O THR F 572 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N VAL F 574 " --> pdb=" O TRP F 529 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LYS F 571 " --> pdb=" O ILE F 568 " (cutoff:3.500A) Processing sheet with id= AG, first strand: chain 'F' and resid 873 through 875 removed outlier: 6.297A pdb=" N GLN F 809 " --> pdb=" O ILE F 874 " (cutoff:3.500A) Processing sheet with id= AH, first strand: chain 'F' and resid 956 through 958 Processing sheet with id= AI, first strand: chain 'J' and resid 81 through 83 Processing sheet with id= AJ, first strand: chain 'J' and resid 396 through 398 Processing sheet with id= AK, first strand: chain 'J' and resid 410 through 412 Processing sheet with id= AL, first strand: chain 'J' and resid 498 through 501 Processing sheet with id= AM, first strand: chain 'J' and resid 526 through 529 removed outlier: 6.124A pdb=" N THR J 572 " --> pdb=" O GLN J 527 " (cutoff:3.500A) removed outlier: 7.213A pdb=" N TRP J 529 " --> pdb=" O THR J 572 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N VAL J 574 " --> pdb=" O TRP J 529 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LYS J 571 " --> pdb=" O ILE J 568 " (cutoff:3.500A) Processing sheet with id= AN, first strand: chain 'J' and resid 873 through 875 removed outlier: 6.297A pdb=" N GLN J 809 " --> pdb=" O ILE J 874 " (cutoff:3.500A) Processing sheet with id= AO, first strand: chain 'J' and resid 956 through 958 Processing sheet with id= AP, first strand: chain 'N' and resid 81 through 83 Processing sheet with id= AQ, first strand: chain 'N' and resid 396 through 398 Processing sheet with id= AR, first strand: chain 'N' and resid 410 through 412 Processing sheet with id= AS, first strand: chain 'N' and resid 498 through 501 Processing sheet with id= AT, first strand: chain 'N' and resid 526 through 529 removed outlier: 6.124A pdb=" N THR N 572 " --> pdb=" O GLN N 527 " (cutoff:3.500A) removed outlier: 7.212A pdb=" N TRP N 529 " --> pdb=" O THR N 572 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N VAL N 574 " --> pdb=" O TRP N 529 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LYS N 571 " --> pdb=" O ILE N 568 " (cutoff:3.500A) Processing sheet with id= AU, first strand: chain 'N' and resid 873 through 875 removed outlier: 6.297A pdb=" N GLN N 809 " --> pdb=" O ILE N 874 " (cutoff:3.500A) Processing sheet with id= AV, first strand: chain 'N' and resid 956 through 958 2520 hydrogen bonds defined for protein. 6876 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: 26.79 Time building geometry restraints manager: 23.05 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: 88.32 - 97.91: 51 97.91 - 107.49: 4982 107.49 - 117.08: 41472 117.08 - 126.67: 43858 126.67 - 136.26: 777 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: 1936 2.62 - 3.38: 91251 3.38 - 4.14: 176464 4.14 - 4.90: 320622 Nonbonded interactions: 590314 Sorted by model distance: nonbonded pdb=" NH2 ARG F1012 " pdb=" OE2 GLU J1015 " model vdw 1.101 2.520 nonbonded pdb=" OE2 GLU B1015 " pdb=" NH2 ARG N1012 " model vdw 1.442 2.520 nonbonded pdb=" NH1 ARG F1012 " pdb=" OE1 GLU J1015 " model vdw 1.459 2.520 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 590309 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain '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: 4.660 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.060 Extract box with map and model: 19.200 Check model and map are aligned: 0.710 Set scattering table: 0.460 Process input model: 140.670 Find NCS groups from input model: 4.740 Set up NCS constraints: 0.470 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:11.950 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 182.940 ------------------------------------------------------------------------------- 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= 0.925 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 : 5.508 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: 1.4319 time to fit residues: 4275.4054 Evaluate side-chains 1804 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 114 poor density : 1690 time to evaluate : 5.484 ------------------------------------------------------------------------------- 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: 0.5980 chunk 618 optimal weight: 0.5980 chunk 343 optimal weight: 1.9990 chunk 211 optimal weight: 0.7980 chunk 417 optimal weight: 0.6980 chunk 330 optimal weight: 4.9990 chunk 639 optimal weight: 0.9990 chunk 247 optimal weight: 0.0370 chunk 388 optimal weight: 9.9990 chunk 476 optimal weight: 0.5980 chunk 741 optimal weight: 0.5980 overall best weight: 0.4858 ------------------------------------------------------------------------------- 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 344 ASN ** A 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 427 ASN A 489 ASN A 529 GLN A 615 HIS A1110 HIS ** A1159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 529 GLN E 559 GLN ** E 579 ASN ** 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** ** M 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 400 HIS ** M 489 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 529 GLN ** M1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M1080 GLN M1110 HIS ** I 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 64 ASN I 117 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 529 GLN I 579 ASN ** I 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 615 HIS ** I1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 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 ** B 840 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 507 GLN F 516 GLN F 522 GLN F 544 ASN F 589 GLN F 607 GLN F 612 HIS F 710 GLN F 740 GLN F 765 HIS F 790 GLN F 809 GLN ** F 840 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 F1019 GLN F1056 ASN F1085 ASN J 141 GLN ** J 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 171 GLN J 191 GLN ** J 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 445 GLN J 507 GLN J 516 GLN J 522 GLN J 544 ASN J 710 GLN J 740 GLN J 809 GLN ** J 840 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 856 HIS J 909 GLN J 918 GLN J 926 ASN J 935 ASN J 947 GLN J1019 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 522 GLN N 607 GLN N 625 ASN N 710 GLN N 740 GLN N 765 HIS N 809 GLN ** N 840 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 856 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 909 GLN N 918 GLN N 935 ASN N 992 GLN N1085 ASN Total number of N/Q/H flips: 116 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6450 moved from start: 0.2537 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 67284 Z= 0.244 Angle : 0.692 13.927 91140 Z= 0.352 Chirality : 0.044 0.261 10172 Planarity : 0.006 0.095 11688 Dihedral : 7.744 137.621 9256 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 15.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.44 % Favored : 97.56 % Rotamer: Outliers : 5.14 % Allowed : 21.49 % Favored : 73.37 % 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: -0.22 (0.09), residues: 8108 helix: 0.39 (0.08), residues: 4128 sheet: -0.93 (0.31), residues: 256 loop : -0.59 (0.10), residues: 3724 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP F 924 HIS 0.016 0.001 HIS I 132 PHE 0.033 0.002 PHE M 530 TYR 0.038 0.002 TYR E 828 ARG 0.014 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 2096 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 372 poor density : 1724 time to evaluate : 5.490 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 64 ASN cc_start: 0.7959 (m110) cc_final: 0.7646 (p0) REVERT: A 67 ARG cc_start: 0.7070 (mtt180) cc_final: 0.6676 (mtt180) REVERT: A 106 GLN cc_start: 0.8038 (mt0) cc_final: 0.7750 (mt0) REVERT: A 133 LEU cc_start: 0.8224 (tp) cc_final: 0.7991 (tt) REVERT: A 163 ASN cc_start: 0.7999 (m110) cc_final: 0.7736 (m-40) REVERT: A 286 LYS cc_start: 0.7725 (mttp) cc_final: 0.7200 (mttt) REVERT: A 297 LEU cc_start: 0.8335 (mt) cc_final: 0.8074 (mt) REVERT: A 298 ARG cc_start: 0.7608 (mtt90) cc_final: 0.7243 (mtt180) REVERT: A 413 MET cc_start: 0.8776 (mtm) cc_final: 0.8493 (mtm) REVERT: A 415 GLU cc_start: 0.7716 (mp0) cc_final: 0.7395 (mp0) REVERT: A 417 PHE cc_start: 0.8179 (m-80) cc_final: 0.7882 (m-80) REVERT: A 460 ILE cc_start: 0.7930 (mt) cc_final: 0.7673 (mt) REVERT: A 477 ARG cc_start: 0.7397 (mtm180) cc_final: 0.6981 (mtp-110) REVERT: A 481 HIS cc_start: 0.7935 (m-70) cc_final: 0.7542 (m-70) REVERT: A 491 ARG cc_start: 0.8011 (mmm160) cc_final: 0.7599 (mmm160) REVERT: A 812 GLU cc_start: 0.6641 (mt-10) cc_final: 0.6298 (pt0) REVERT: A 873 TYR cc_start: 0.6513 (t80) cc_final: 0.6080 (t80) REVERT: A 914 GLU cc_start: 0.5627 (OUTLIER) cc_final: 0.5257 (pm20) REVERT: A 941 GLU cc_start: 0.5046 (OUTLIER) cc_final: 0.4591 (pp20) REVERT: A 947 MET cc_start: 0.6276 (tpp) cc_final: 0.5861 (tpp) REVERT: E 10 ARG cc_start: 0.7576 (mtp-110) cc_final: 0.7142 (mtp-110) REVERT: E 39 GLN cc_start: 0.7958 (OUTLIER) cc_final: 0.7331 (mm110) REVERT: E 69 GLU cc_start: 0.7440 (tt0) cc_final: 0.7134 (tt0) REVERT: E 85 MET cc_start: 0.8420 (mmm) cc_final: 0.8078 (mmp) REVERT: E 393 VAL cc_start: 0.7360 (m) cc_final: 0.7147 (p) REVERT: E 546 ASP cc_start: 0.7328 (m-30) cc_final: 0.7095 (m-30) REVERT: E 555 ARG cc_start: 0.7722 (OUTLIER) cc_final: 0.7325 (mpt90) REVERT: E 600 GLN cc_start: 0.7283 (OUTLIER) cc_final: 0.7058 (tm-30) REVERT: G 374 THR cc_start: 0.3248 (OUTLIER) cc_final: 0.2816 (t) REVERT: M 70 ASP cc_start: 0.7638 (m-30) cc_final: 0.7391 (m-30) REVERT: M 133 LEU cc_start: 0.7615 (tp) cc_final: 0.7208 (tp) REVERT: M 134 GLN cc_start: 0.7910 (mt0) cc_final: 0.7681 (mt0) REVERT: M 287 LEU cc_start: 0.8288 (mt) cc_final: 0.7946 (mt) REVERT: M 358 VAL cc_start: 0.5453 (m) cc_final: 0.4241 (t) REVERT: M 417 PHE cc_start: 0.8403 (m-80) cc_final: 0.8122 (m-80) REVERT: M 481 HIS cc_start: 0.7283 (m-70) cc_final: 0.6922 (m90) REVERT: M 502 MET cc_start: 0.7263 (OUTLIER) cc_final: 0.7039 (mmm) REVERT: M 512 ASP cc_start: 0.7116 (t70) cc_final: 0.6861 (t0) REVERT: M 564 PHE cc_start: 0.7175 (t80) cc_final: 0.6921 (t80) REVERT: M 888 MET cc_start: 0.4863 (OUTLIER) cc_final: 0.4323 (mmt) REVERT: M 915 MET cc_start: 0.4634 (ptp) cc_final: 0.4328 (ptp) REVERT: I 39 GLN cc_start: 0.7647 (mp10) cc_final: 0.7301 (mp10) REVERT: I 85 MET cc_start: 0.8129 (mmm) cc_final: 0.7816 (mmt) REVERT: I 86 ARG cc_start: 0.7329 (mmm160) cc_final: 0.6646 (mtp180) REVERT: I 98 LYS cc_start: 0.8248 (OUTLIER) cc_final: 0.7855 (mmtt) REVERT: I 234 GLU cc_start: 0.7281 (mp0) cc_final: 0.6960 (mp0) REVERT: I 239 GLN cc_start: 0.7310 (tp40) cc_final: 0.7022 (tp-100) REVERT: I 331 PHE cc_start: 0.7905 (m-80) cc_final: 0.7482 (m-80) REVERT: I 344 ASN cc_start: 0.7414 (OUTLIER) cc_final: 0.7205 (m110) REVERT: I 415 GLU cc_start: 0.7207 (mm-30) cc_final: 0.6972 (mm-30) REVERT: K 382 LEU cc_start: 0.0379 (OUTLIER) cc_final: 0.0132 (mm) REVERT: B 62 LEU cc_start: 0.8521 (tp) cc_final: 0.8277 (tt) REVERT: B 105 ASP cc_start: 0.7011 (OUTLIER) cc_final: 0.6348 (m-30) REVERT: B 122 MET cc_start: 0.7953 (mmm) cc_final: 0.7116 (mmm) REVERT: B 141 GLN cc_start: 0.7592 (mm-40) cc_final: 0.7323 (mm110) REVERT: B 142 ASP cc_start: 0.7491 (t0) cc_final: 0.7073 (t0) REVERT: B 160 GLU cc_start: 0.7478 (mt-10) cc_final: 0.7204 (mt-10) REVERT: B 165 GLU cc_start: 0.7522 (mp0) cc_final: 0.7082 (mp0) REVERT: B 229 ASN cc_start: 0.7903 (m110) cc_final: 0.7671 (m110) REVERT: B 241 LEU cc_start: 0.8221 (OUTLIER) cc_final: 0.7893 (tp) REVERT: B 257 ASN cc_start: 0.7953 (p0) cc_final: 0.7558 (p0) REVERT: B 270 ASP cc_start: 0.7202 (m-30) cc_final: 0.6998 (m-30) REVERT: B 307 LEU cc_start: 0.7465 (OUTLIER) cc_final: 0.7094 (mt) REVERT: B 323 LYS cc_start: 0.7916 (mttm) cc_final: 0.7652 (mtpp) REVERT: B 347 ARG cc_start: 0.7296 (mtm180) cc_final: 0.6837 (ttp80) REVERT: B 349 TYR cc_start: 0.6979 (m-10) cc_final: 0.6612 (m-10) REVERT: B 351 LYS cc_start: 0.7983 (mtmt) cc_final: 0.7445 (mtmt) REVERT: B 355 ILE cc_start: 0.8485 (OUTLIER) cc_final: 0.8232 (mm) REVERT: B 357 LEU cc_start: 0.8025 (mt) cc_final: 0.7761 (mp) REVERT: B 359 ASP cc_start: 0.7286 (t0) cc_final: 0.7029 (t0) REVERT: B 383 LYS cc_start: 0.7852 (mtmm) cc_final: 0.7630 (mtpp) REVERT: B 388 TYR cc_start: 0.8315 (m-80) cc_final: 0.8039 (m-80) REVERT: B 401 GLU cc_start: 0.7595 (mt-10) cc_final: 0.7319 (mt-10) REVERT: B 423 ASN cc_start: 0.7156 (t0) cc_final: 0.6679 (t0) REVERT: B 439 LYS cc_start: 0.7165 (mmpt) cc_final: 0.6597 (mmtm) REVERT: B 460 SER cc_start: 0.8389 (OUTLIER) cc_final: 0.8148 (t) REVERT: B 462 LYS cc_start: 0.8047 (ttpt) cc_final: 0.7718 (ptmm) REVERT: B 463 ASP cc_start: 0.7677 (m-30) cc_final: 0.7396 (m-30) REVERT: B 465 ASP cc_start: 0.7636 (t0) cc_final: 0.7351 (t0) REVERT: B 467 VAL cc_start: 0.7871 (OUTLIER) cc_final: 0.7298 (m) REVERT: B 477 ARG cc_start: 0.7496 (OUTLIER) cc_final: 0.7223 (mtm-85) REVERT: B 507 GLN cc_start: 0.6866 (tt0) cc_final: 0.6584 (tt0) REVERT: B 513 TYR cc_start: 0.8123 (m-80) cc_final: 0.7856 (m-80) REVERT: B 527 GLN cc_start: 0.7956 (mt0) cc_final: 0.7732 (mt0) REVERT: B 571 LYS cc_start: 0.7841 (mttp) cc_final: 0.7454 (mttp) REVERT: B 596 ASP cc_start: 0.7413 (m-30) cc_final: 0.7186 (m-30) REVERT: B 627 ARG cc_start: 0.7540 (ttp80) cc_final: 0.7291 (mtp-110) REVERT: B 667 GLN cc_start: 0.7332 (OUTLIER) cc_final: 0.7008 (mp-120) REVERT: B 742 ILE cc_start: 0.8385 (mt) cc_final: 0.8163 (mp) REVERT: B 755 PHE cc_start: 0.7129 (t80) cc_final: 0.6915 (t80) REVERT: B 777 LYS cc_start: 0.8079 (mtmm) cc_final: 0.7801 (mtpp) REVERT: B 780 LEU cc_start: 0.8162 (tp) cc_final: 0.7817 (tt) REVERT: B 788 PHE cc_start: 0.8086 (m-10) cc_final: 0.7637 (m-80) REVERT: B 789 THR cc_start: 0.7898 (m) cc_final: 0.7404 (p) REVERT: B 790 GLN cc_start: 0.7705 (mt0) cc_final: 0.7504 (mt0) REVERT: B 791 LYS cc_start: 0.7584 (mmtm) cc_final: 0.7350 (tptt) REVERT: B 792 PHE cc_start: 0.8389 (t80) cc_final: 0.7650 (t80) REVERT: B 820 GLU cc_start: 0.7390 (OUTLIER) cc_final: 0.6777 (tp30) REVERT: B 832 GLN cc_start: 0.7693 (tt0) cc_final: 0.7183 (tt0) REVERT: B 837 TYR cc_start: 0.7624 (m-80) cc_final: 0.6859 (m-80) REVERT: B 838 LYS cc_start: 0.7772 (mtpt) cc_final: 0.7385 (mtpp) REVERT: B 849 ILE cc_start: 0.7628 (tp) cc_final: 0.7416 (tt) REVERT: B 852 GLU cc_start: 0.7801 (tt0) cc_final: 0.7258 (tt0) REVERT: B 864 ASN cc_start: 0.7749 (t0) cc_final: 0.7401 (t0) REVERT: B 884 GLU cc_start: 0.7303 (mt-10) cc_final: 0.7084 (mt-10) REVERT: B 885 TYR cc_start: 0.7760 (t80) cc_final: 0.7357 (t80) REVERT: B 912 LEU cc_start: 0.7365 (mt) cc_final: 0.7153 (mm) REVERT: B 913 ASP cc_start: 0.7135 (m-30) cc_final: 0.6875 (m-30) REVERT: B 925 LEU cc_start: 0.7763 (tp) cc_final: 0.7439 (tp) REVERT: B 957 ILE cc_start: 0.7728 (mt) cc_final: 0.7477 (mm) REVERT: B 966 GLN cc_start: 0.7728 (mm-40) cc_final: 0.7120 (mm110) REVERT: B 970 SER cc_start: 0.8133 (m) cc_final: 0.7705 (m) REVERT: B 971 ASP cc_start: 0.7525 (m-30) cc_final: 0.7149 (m-30) REVERT: B 974 MET cc_start: 0.7613 (ttm) cc_final: 0.7291 (ttm) REVERT: B 994 GLN cc_start: 0.7741 (pt0) cc_final: 0.7358 (mt0) REVERT: B 1004 MET cc_start: 0.7973 (mmm) cc_final: 0.7756 (mmt) REVERT: B 1020 ASP cc_start: 0.7614 (p0) cc_final: 0.7401 (p0) REVERT: B 1021 LYS cc_start: 0.7890 (mtmt) cc_final: 0.7651 (mtpt) REVERT: B 1030 GLU cc_start: 0.7282 (tt0) cc_final: 0.6996 (tt0) REVERT: B 1051 MET cc_start: 0.7596 (mtp) cc_final: 0.7107 (mtm) REVERT: F 43 GLU cc_start: 0.7425 (mt-10) cc_final: 0.7151 (mt-10) REVERT: F 80 GLN cc_start: 0.7686 (OUTLIER) cc_final: 0.7360 (mt0) REVERT: F 81 LYS cc_start: 0.8022 (ttmt) cc_final: 0.7671 (ttpp) REVERT: F 152 VAL cc_start: 0.8278 (t) cc_final: 0.7968 (m) REVERT: F 161 LEU cc_start: 0.8132 (tp) cc_final: 0.7881 (tt) REVERT: F 173 ASN cc_start: 0.7427 (p0) cc_final: 0.7177 (p0) REVERT: F 200 SER cc_start: 0.7947 (m) cc_final: 0.7627 (p) REVERT: F 282 LEU cc_start: 0.7670 (tp) cc_final: 0.7456 (mt) REVERT: F 308 ASP cc_start: 0.7509 (m-30) cc_final: 0.7293 (m-30) REVERT: F 315 GLN cc_start: 0.7536 (tt0) cc_final: 0.7104 (mt0) REVERT: F 327 LYS cc_start: 0.7895 (ttmt) cc_final: 0.7483 (tttm) REVERT: F 343 GLU cc_start: 0.7324 (tt0) cc_final: 0.6994 (tt0) REVERT: F 375 ASP cc_start: 0.7288 (t70) cc_final: 0.7029 (t0) REVERT: F 405 VAL cc_start: 0.8118 (t) cc_final: 0.7723 (m) REVERT: F 415 ASP cc_start: 0.7696 (m-30) cc_final: 0.7487 (m-30) REVERT: F 423 ASN cc_start: 0.7476 (t0) cc_final: 0.7093 (t0) REVERT: F 428 LYS cc_start: 0.8212 (tttt) cc_final: 0.7696 (ttpp) REVERT: F 437 ASP cc_start: 0.7115 (m-30) cc_final: 0.6322 (p0) REVERT: F 519 THR cc_start: 0.8049 (p) cc_final: 0.7426 (t) REVERT: F 544 ASN cc_start: 0.7681 (OUTLIER) cc_final: 0.7371 (t0) REVERT: F 567 ARG cc_start: 0.7790 (OUTLIER) cc_final: 0.7580 (tpp-160) REVERT: F 589 GLN cc_start: 0.7291 (mp10) cc_final: 0.6904 (mt0) REVERT: F 622 ARG cc_start: 0.7664 (mtt-85) cc_final: 0.7435 (mtt-85) REVERT: F 631 PHE cc_start: 0.8068 (t80) cc_final: 0.7788 (t80) REVERT: F 642 LYS cc_start: 0.7230 (tttt) cc_final: 0.7030 (ttpp) REVERT: F 643 LYS cc_start: 0.7113 (tttt) cc_final: 0.6894 (tttt) REVERT: F 667 GLN cc_start: 0.7218 (mm-40) cc_final: 0.6954 (tt0) REVERT: F 683 LYS cc_start: 0.7531 (mttt) cc_final: 0.7229 (mttt) REVERT: F 687 GLU cc_start: 0.6766 (tt0) cc_final: 0.6065 (tt0) REVERT: F 718 GLU cc_start: 0.7612 (pt0) cc_final: 0.6966 (pp20) REVERT: F 730 LYS cc_start: 0.7997 (mttm) cc_final: 0.7765 (mtmt) REVERT: F 767 GLU cc_start: 0.7564 (mm-30) cc_final: 0.7114 (mm-30) REVERT: F 788 PHE cc_start: 0.8203 (m-80) cc_final: 0.7891 (m-80) REVERT: F 789 THR cc_start: 0.8105 (OUTLIER) cc_final: 0.7874 (p) REVERT: F 818 GLU cc_start: 0.7017 (mp0) cc_final: 0.6800 (mp0) REVERT: F 835 ILE cc_start: 0.7786 (tt) cc_final: 0.7467 (tt) REVERT: F 846 GLU cc_start: 0.7165 (mm-30) cc_final: 0.6564 (mm-30) REVERT: F 864 ASN cc_start: 0.7770 (m-40) cc_final: 0.7438 (t0) REVERT: F 881 HIS cc_start: 0.7706 (t70) cc_final: 0.7351 (t70) REVERT: F 883 MET cc_start: 0.7723 (mtt) cc_final: 0.7354 (mtm) REVERT: F 885 TYR cc_start: 0.7741 (t80) cc_final: 0.6889 (t80) REVERT: F 898 ASP cc_start: 0.7216 (t0) cc_final: 0.6559 (t0) REVERT: F 900 TYR cc_start: 0.7864 (m-80) cc_final: 0.7392 (m-80) REVERT: F 901 GLN cc_start: 0.7516 (mt0) cc_final: 0.7135 (mt0) REVERT: F 925 LEU cc_start: 0.7984 (OUTLIER) cc_final: 0.7700 (tm) REVERT: F 929 GLN cc_start: 0.7153 (tt0) cc_final: 0.6686 (tt0) REVERT: F 944 ARG cc_start: 0.7898 (mtp85) cc_final: 0.7623 (mtt-85) REVERT: F 975 TYR cc_start: 0.7783 (m-80) cc_final: 0.7449 (m-80) REVERT: F 985 ASP cc_start: 0.7074 (m-30) cc_final: 0.6833 (t0) REVERT: F 991 ASP cc_start: 0.7160 (m-30) cc_final: 0.6873 (m-30) REVERT: F 992 GLN cc_start: 0.7663 (OUTLIER) cc_final: 0.7203 (mp10) REVERT: F 994 GLN cc_start: 0.7882 (pt0) cc_final: 0.7170 (mt0) REVERT: F 1011 GLU cc_start: 0.6986 (tt0) cc_final: 0.6766 (tt0) REVERT: F 1056 ASN cc_start: 0.7729 (OUTLIER) cc_final: 0.7483 (t0) REVERT: F 1079 GLU cc_start: 0.6773 (mt-10) cc_final: 0.6267 (tp30) REVERT: J 65 SER cc_start: 0.8368 (t) cc_final: 0.7937 (p) REVERT: J 73 THR cc_start: 0.8519 (OUTLIER) cc_final: 0.8241 (m) REVERT: J 74 LYS cc_start: 0.7938 (mmtp) cc_final: 0.7621 (mmmt) REVERT: J 81 LYS cc_start: 0.7565 (ttmt) cc_final: 0.7361 (ttmm) REVERT: J 88 LEU cc_start: 0.8124 (OUTLIER) cc_final: 0.7890 (mt) REVERT: J 105 ASP cc_start: 0.6577 (t70) cc_final: 0.6360 (t0) REVERT: J 134 ASP cc_start: 0.7367 (t0) cc_final: 0.7148 (t0) REVERT: J 185 MET cc_start: 0.8194 (mtt) cc_final: 0.7955 (mtt) REVERT: J 223 ARG cc_start: 0.8020 (mmt90) cc_final: 0.7467 (mtt180) REVERT: J 286 GLU cc_start: 0.6723 (OUTLIER) cc_final: 0.6483 (tt0) REVERT: J 309 ASP cc_start: 0.6880 (t0) cc_final: 0.6627 (t0) REVERT: J 339 ARG cc_start: 0.7572 (mmt-90) cc_final: 0.7241 (mmm-85) REVERT: J 349 TYR cc_start: 0.7319 (m-10) cc_final: 0.6794 (m-10) REVERT: J 351 LYS cc_start: 0.8073 (mtmt) cc_final: 0.7687 (mtmm) REVERT: J 361 ILE cc_start: 0.7650 (OUTLIER) cc_final: 0.7285 (pt) REVERT: J 372 MET cc_start: 0.8188 (mmm) cc_final: 0.7780 (mmt) REVERT: J 383 LYS cc_start: 0.7809 (mtmm) cc_final: 0.7553 (mtpp) REVERT: J 406 VAL cc_start: 0.8041 (t) cc_final: 0.7807 (p) REVERT: J 411 TYR cc_start: 0.7927 (p90) cc_final: 0.7597 (p90) REVERT: J 416 PHE cc_start: 0.8160 (m-80) cc_final: 0.7946 (m-10) REVERT: J 423 ASN cc_start: 0.7357 (t0) cc_final: 0.7154 (p0) REVERT: J 428 LYS cc_start: 0.8079 (tttt) cc_final: 0.7712 (ttmm) REVERT: J 456 ASP cc_start: 0.7084 (m-30) cc_final: 0.6669 (m-30) REVERT: J 460 SER cc_start: 0.8205 (OUTLIER) cc_final: 0.7740 (p) REVERT: J 462 LYS cc_start: 0.7528 (ttpt) cc_final: 0.7152 (ttpt) REVERT: J 465 ASP cc_start: 0.7627 (OUTLIER) cc_final: 0.7125 (t0) REVERT: J 467 VAL cc_start: 0.7818 (OUTLIER) cc_final: 0.6662 (m) REVERT: J 474 LYS cc_start: 0.7554 (ptmm) cc_final: 0.7041 (ptmm) REVERT: J 475 ASP cc_start: 0.7396 (m-30) cc_final: 0.6708 (m-30) REVERT: J 502 GLU cc_start: 0.7465 (tt0) cc_final: 0.7072 (tt0) REVERT: J 555 ARG cc_start: 0.7360 (mtp180) cc_final: 0.7124 (mtp180) REVERT: J 569 LEU cc_start: 0.8628 (mt) cc_final: 0.8414 (mp) REVERT: J 579 ILE cc_start: 0.8466 (mp) cc_final: 0.8241 (pt) REVERT: J 585 PHE cc_start: 0.8167 (t80) cc_final: 0.7458 (t80) REVERT: J 603 GLN cc_start: 0.7637 (mt0) cc_final: 0.7285 (mt0) REVERT: J 611 MET cc_start: 0.7553 (mmm) cc_final: 0.6729 (mmm) REVERT: J 614 ARG cc_start: 0.7778 (mtt-85) cc_final: 0.7313 (mtt-85) REVERT: J 682 PHE cc_start: 0.7876 (m-80) cc_final: 0.7668 (m-80) REVERT: J 740 GLN cc_start: 0.8053 (mt0) cc_final: 0.7586 (mt0) REVERT: J 743 LEU cc_start: 0.8649 (mt) cc_final: 0.8295 (mt) REVERT: J 751 GLU cc_start: 0.7122 (mm-30) cc_final: 0.6903 (mm-30) REVERT: J 767 GLU cc_start: 0.7055 (OUTLIER) cc_final: 0.5551 (tm-30) REVERT: J 768 ARG cc_start: 0.7731 (ttm110) cc_final: 0.7374 (ttm110) REVERT: J 771 ARG cc_start: 0.7168 (mtm180) cc_final: 0.5974 (mtm180) REVERT: J 777 LYS cc_start: 0.7803 (mttm) cc_final: 0.7446 (mtmm) REVERT: J 789 THR cc_start: 0.8347 (m) cc_final: 0.7993 (p) REVERT: J 809 GLN cc_start: 0.7977 (mt0) cc_final: 0.7744 (mt0) REVERT: J 815 PHE cc_start: 0.8415 (t80) cc_final: 0.8166 (t80) REVERT: J 830 VAL cc_start: 0.8227 (t) cc_final: 0.7920 (p) REVERT: J 846 GLU cc_start: 0.7144 (mm-30) cc_final: 0.6322 (mm-30) REVERT: J 871 MET cc_start: 0.7974 (mtt) cc_final: 0.7744 (mtp) REVERT: J 913 ASP cc_start: 0.6931 (m-30) cc_final: 0.6627 (m-30) REVERT: J 916 GLN cc_start: 0.8098 (mm110) cc_final: 0.7882 (mm-40) REVERT: J 925 LEU cc_start: 0.8199 (tp) cc_final: 0.7983 (tt) REVERT: J 929 GLN cc_start: 0.7751 (tp40) cc_final: 0.7180 (tp-100) REVERT: J 958 VAL cc_start: 0.8124 (OUTLIER) cc_final: 0.7819 (p) REVERT: J 970 SER cc_start: 0.8024 (m) cc_final: 0.7759 (m) REVERT: J 972 MET cc_start: 0.8153 (mtt) cc_final: 0.7850 (mtp) REVERT: J 974 MET cc_start: 0.6604 (ttm) cc_final: 0.6022 (ttm) REVERT: J 977 MET cc_start: 0.6687 (tpp) cc_final: 0.6310 (tmm) REVERT: J 1001 GLU cc_start: 0.6749 (mt-10) cc_final: 0.6441 (mm-30) REVERT: J 1021 LYS cc_start: 0.7933 (mttt) cc_final: 0.7621 (mtmm) REVERT: J 1050 ASP cc_start: 0.7342 (t0) cc_final: 0.7017 (t70) REVERT: J 1051 MET cc_start: 0.7342 (mtp) cc_final: 0.6909 (ttm) REVERT: J 1052 THR cc_start: 0.7887 (p) cc_final: 0.7498 (p) REVERT: J 1071 LYS cc_start: 0.7653 (mttt) cc_final: 0.7255 (mtpm) REVERT: J 1081 GLU cc_start: 0.7371 (tt0) cc_final: 0.6968 (tm-30) REVERT: J 1082 VAL cc_start: 0.8004 (m) cc_final: 0.7041 (m) REVERT: J 1083 LYS cc_start: 0.7730 (mmtm) cc_final: 0.6329 (mmtm) REVERT: N 74 LYS cc_start: 0.8248 (mmtm) cc_final: 0.8025 (mmtt) REVERT: N 81 LYS cc_start: 0.7781 (ttmt) cc_final: 0.7352 (mtmm) REVERT: N 142 ASP cc_start: 0.7245 (t0) cc_final: 0.6800 (t0) REVERT: N 157 THR cc_start: 0.7934 (p) cc_final: 0.7427 (t) REVERT: N 162 LEU cc_start: 0.7778 (mt) cc_final: 0.7568 (mt) REVERT: N 163 SER cc_start: 0.7447 (p) cc_final: 0.7225 (p) REVERT: N 165 GLU cc_start: 0.7134 (mp0) cc_final: 0.6802 (mp0) REVERT: N 195 ASN cc_start: 0.7571 (p0) cc_final: 0.7370 (p0) REVERT: N 210 GLU cc_start: 0.7444 (mt-10) cc_final: 0.7171 (mt-10) REVERT: N 222 GLU cc_start: 0.7239 (mt-10) cc_final: 0.6969 (mt-10) REVERT: N 234 LEU cc_start: 0.8258 (OUTLIER) cc_final: 0.8032 (mt) REVERT: N 274 ARG cc_start: 0.7166 (OUTLIER) cc_final: 0.6929 (mmt90) REVERT: N 288 ARG cc_start: 0.7792 (mtm-85) cc_final: 0.7561 (mtm180) REVERT: N 310 GLU cc_start: 0.6870 (mt-10) cc_final: 0.6383 (mt-10) REVERT: N 315 GLN cc_start: 0.7907 (tt0) cc_final: 0.7615 (mt0) REVERT: N 318 ASP cc_start: 0.6767 (m-30) cc_final: 0.6445 (m-30) REVERT: N 331 LYS cc_start: 0.8322 (mttt) cc_final: 0.8107 (mtmm) REVERT: N 342 LEU cc_start: 0.8524 (mp) cc_final: 0.8285 (mt) REVERT: N 351 LYS cc_start: 0.7629 (mtmt) cc_final: 0.7421 (mtmm) REVERT: N 355 ILE cc_start: 0.8307 (mm) cc_final: 0.7987 (mt) REVERT: N 381 ASN cc_start: 0.7879 (m-40) cc_final: 0.7571 (t0) REVERT: N 388 TYR cc_start: 0.8111 (m-80) cc_final: 0.7750 (m-80) REVERT: N 389 GLN cc_start: 0.7350 (tp40) cc_final: 0.7030 (tt0) REVERT: N 406 VAL cc_start: 0.8122 (t) cc_final: 0.7882 (p) REVERT: N 423 ASN cc_start: 0.7227 (t0) cc_final: 0.6683 (p0) REVERT: N 428 LYS cc_start: 0.8144 (tttt) cc_final: 0.7740 (ttpp) REVERT: N 457 GLU cc_start: 0.7394 (mt-10) cc_final: 0.7185 (mt-10) REVERT: N 462 LYS cc_start: 0.7864 (ttpt) cc_final: 0.7572 (ttpt) REVERT: N 473 LEU cc_start: 0.7650 (tp) cc_final: 0.7311 (tp) REVERT: N 475 ASP cc_start: 0.7300 (m-30) cc_final: 0.6713 (m-30) REVERT: N 481 MET cc_start: 0.8084 (mtp) cc_final: 0.7868 (mtm) REVERT: N 492 ASP cc_start: 0.7027 (p0) cc_final: 0.6766 (p0) REVERT: N 502 GLU cc_start: 0.7269 (tt0) cc_final: 0.6869 (tp30) REVERT: N 532 GLN cc_start: 0.7203 (mt0) cc_final: 0.6982 (pt0) REVERT: N 564 LYS cc_start: 0.8480 (mttm) cc_final: 0.8200 (mttt) REVERT: N 583 SER cc_start: 0.8455 (m) cc_final: 0.7982 (p) REVERT: N 627 ARG cc_start: 0.7291 (ttp80) cc_final: 0.6831 (ttp80) REVERT: N 630 ARG cc_start: 0.8049 (mtt90) cc_final: 0.7544 (mtt180) REVERT: N 635 LEU cc_start: 0.8118 (OUTLIER) cc_final: 0.7825 (mm) REVERT: N 637 MET cc_start: 0.7850 (tmm) cc_final: 0.7604 (tmt) REVERT: N 682 PHE cc_start: 0.8081 (m-80) cc_final: 0.7155 (m-80) REVERT: N 729 GLN cc_start: 0.8550 (tp40) cc_final: 0.8147 (tp40) REVERT: N 732 ASN cc_start: 0.8283 (OUTLIER) cc_final: 0.7620 (m110) REVERT: N 740 GLN cc_start: 0.7940 (mt0) cc_final: 0.7662 (mt0) REVERT: N 742 ILE cc_start: 0.8682 (mt) cc_final: 0.8440 (mm) REVERT: N 765 HIS cc_start: 0.8157 (t-170) cc_final: 0.7925 (t70) REVERT: N 767 GLU cc_start: 0.7212 (OUTLIER) cc_final: 0.6856 (mm-30) REVERT: N 771 ARG cc_start: 0.7732 (mtm180) cc_final: 0.7386 (mtm180) REVERT: N 772 ARG cc_start: 0.7767 (mtp180) cc_final: 0.7442 (mtp85) REVERT: N 789 THR cc_start: 0.7801 (OUTLIER) cc_final: 0.7426 (p) REVERT: N 791 LYS cc_start: 0.7607 (mmtp) cc_final: 0.7049 (mmtp) REVERT: N 809 GLN cc_start: 0.7818 (mt0) cc_final: 0.7491 (tt0) REVERT: N 818 GLU cc_start: 0.7087 (mp0) cc_final: 0.6390 (mp0) REVERT: N 820 GLU cc_start: 0.7419 (OUTLIER) cc_final: 0.6500 (mp0) REVERT: N 846 GLU cc_start: 0.6922 (mm-30) cc_final: 0.6666 (mm-30) REVERT: N 885 TYR cc_start: 0.7779 (t80) cc_final: 0.7296 (t80) REVERT: N 913 ASP cc_start: 0.7340 (m-30) cc_final: 0.7057 (m-30) REVERT: N 925 LEU cc_start: 0.7807 (tp) cc_final: 0.7492 (tm) REVERT: N 926 ASN cc_start: 0.7366 (m-40) cc_final: 0.6909 (m-40) REVERT: N 929 GLN cc_start: 0.7859 (tp40) cc_final: 0.7573 (mm-40) REVERT: N 950 GLU cc_start: 0.7358 (OUTLIER) cc_final: 0.7113 (mt-10) REVERT: N 952 THR cc_start: 0.7585 (t) cc_final: 0.7265 (p) REVERT: N 985 ASP cc_start: 0.7560 (m-30) cc_final: 0.7319 (t0) REVERT: N 991 ASP cc_start: 0.7317 (t70) cc_final: 0.6785 (t70) REVERT: N 992 GLN cc_start: 0.7395 (mm110) cc_final: 0.7188 (mp10) REVERT: N 1004 MET cc_start: 0.7783 (tpp) cc_final: 0.7469 (mmp) REVERT: N 1007 SER cc_start: 0.8134 (m) cc_final: 0.7583 (p) REVERT: N 1034 GLU cc_start: 0.6998 (tt0) cc_final: 0.6758 (tt0) REVERT: N 1038 ASP cc_start: 0.7466 (m-30) cc_final: 0.7164 (m-30) REVERT: N 1066 CYS cc_start: 0.7591 (m) cc_final: 0.7365 (t) REVERT: N 1074 MET cc_start: 0.6859 (OUTLIER) cc_final: 0.6484 (ptm) REVERT: N 1083 LYS cc_start: 0.7490 (mmtm) cc_final: 0.7138 (mmtm) outliers start: 372 outliers final: 105 residues processed: 1955 average time/residue: 1.4323 time to fit residues: 3652.1459 Evaluate side-chains 1740 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 150 poor density : 1590 time to evaluate : 5.526 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 330 LEU Chi-restraints excluded: chain A residue 381 ASP Chi-restraints excluded: chain A residue 386 ASN Chi-restraints excluded: chain A residue 423 ILE Chi-restraints excluded: chain A residue 440 VAL Chi-restraints excluded: chain A residue 448 THR 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 567 SER Chi-restraints excluded: chain A residue 817 VAL Chi-restraints excluded: chain A residue 837 VAL Chi-restraints excluded: chain A residue 914 GLU Chi-restraints excluded: chain A residue 941 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 380 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 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 380 VAL Chi-restraints excluded: chain M residue 423 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 620 ASP 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 M residue 1209 THR Chi-restraints excluded: chain I residue 98 LYS Chi-restraints excluded: chain I residue 285 THR 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 465 ILE Chi-restraints excluded: chain I residue 515 LYS Chi-restraints excluded: chain I residue 539 ILE Chi-restraints excluded: chain I residue 920 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 88 LEU Chi-restraints excluded: chain B residue 105 ASP Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 227 TYR Chi-restraints excluded: chain B residue 237 SER Chi-restraints excluded: chain B residue 241 LEU 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 467 VAL Chi-restraints excluded: chain B residue 477 ARG Chi-restraints excluded: chain B residue 667 GLN 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 899 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 80 GLN Chi-restraints excluded: chain F residue 88 LEU Chi-restraints excluded: chain F residue 104 ILE 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 544 ASN Chi-restraints excluded: chain F residue 567 ARG Chi-restraints excluded: chain F residue 569 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 925 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 1056 ASN 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 361 ILE Chi-restraints excluded: chain J residue 460 SER Chi-restraints excluded: chain J residue 465 ASP Chi-restraints excluded: chain J residue 467 VAL Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain J residue 599 LYS Chi-restraints excluded: chain J residue 757 THR Chi-restraints excluded: chain J residue 767 GLU Chi-restraints excluded: chain J residue 782 VAL Chi-restraints excluded: chain J residue 958 VAL Chi-restraints excluded: chain J residue 1067 SER Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain N residue 227 TYR Chi-restraints excluded: chain N residue 234 LEU Chi-restraints excluded: chain N residue 270 ASP Chi-restraints excluded: chain N residue 274 ARG 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 584 ASP Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 634 ILE Chi-restraints excluded: chain N residue 635 LEU Chi-restraints excluded: chain N residue 636 ASP 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 789 THR Chi-restraints excluded: chain N residue 820 GLU Chi-restraints excluded: chain N residue 822 ILE Chi-restraints excluded: chain N residue 834 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: 1.9990 chunk 616 optimal weight: 0.8980 chunk 504 optimal weight: 0.9980 chunk 204 optimal weight: 0.2980 chunk 742 optimal weight: 1.9990 chunk 801 optimal weight: 0.9980 chunk 661 optimal weight: 0.8980 chunk 736 optimal weight: 0.9980 chunk 253 optimal weight: 1.9990 chunk 595 optimal weight: 1.9990 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 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 489 ASN A 536 ASN ** A 579 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 800 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 956 ASN A1080 GLN E 20 GLN E 236 GLN ** E 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 288 GLN E 364 ASN ** E 385 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 529 GLN E 559 GLN ** E 800 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 198 ASN M 386 ASN ** M 489 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 579 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 27 ASN I 47 ASN I 64 ASN ** I 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 191 ASN I 536 ASN I 615 HIS I 800 ASN ** I1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1110 HIS B 51 HIS ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 433 ASN B 491 ASN B 607 GLN B 612 HIS B 625 ASN B 667 GLN B 888 GLN B 929 GLN B 954 ASN ** F 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 612 HIS F 833 ASN F 840 ASN ** F 842 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 947 GLN F1013 ASN F1019 GLN F1056 ASN ** J 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 156 HIS J 253 ASN J 433 ASN ** J 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 491 ASN J 544 ASN J 725 HIS ** J 840 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 881 HIS J 926 ASN J 947 GLN J 965 GLN N 137 GLN ** N 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 491 ASN N 544 ASN N 817 HIS ** N 840 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 856 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 901 GLN N 947 GLN ** N 962 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 966 GLN N1085 ASN Total number of N/Q/H flips: 58 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6503 moved from start: 0.3211 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.103 67284 Z= 0.296 Angle : 0.641 13.410 91140 Z= 0.325 Chirality : 0.044 0.262 10172 Planarity : 0.005 0.096 11688 Dihedral : 6.915 137.317 9092 Min Nonbonded Distance : 2.082 Molprobity Statistics. All-atom Clashscore : 14.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.90 % Favored : 97.10 % Rotamer: Outliers : 5.07 % Allowed : 23.42 % Favored : 71.50 % 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: -0.07 (0.09), residues: 8108 helix: 0.47 (0.08), residues: 4136 sheet: -0.96 (0.30), residues: 248 loop : -0.47 (0.10), residues: 3724 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP N 924 HIS 0.018 0.001 HIS I 113 PHE 0.034 0.002 PHE B 631 TYR 0.024 0.002 TYR I 301 ARG 0.018 0.001 ARG I 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 2039 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 367 poor density : 1672 time to evaluate : 5.572 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: A 10 ARG cc_start: 0.7492 (mtp-110) cc_final: 0.7290 (mtp-110) REVERT: A 39 GLN cc_start: 0.7979 (OUTLIER) cc_final: 0.7520 (mp10) REVERT: A 76 GLU cc_start: 0.7514 (OUTLIER) cc_final: 0.7238 (mt-10) REVERT: A 133 LEU cc_start: 0.8315 (tp) cc_final: 0.8105 (tt) REVERT: A 163 ASN cc_start: 0.8013 (m110) cc_final: 0.7683 (m-40) REVERT: A 167 ASN cc_start: 0.7982 (m-40) cc_final: 0.7653 (m110) REVERT: A 282 GLU cc_start: 0.7493 (mm-30) cc_final: 0.6949 (mm-30) REVERT: A 286 LYS cc_start: 0.7954 (mttp) cc_final: 0.7496 (mttt) REVERT: A 302 LYS cc_start: 0.7897 (OUTLIER) cc_final: 0.7676 (mptp) REVERT: A 413 MET cc_start: 0.8811 (mtm) cc_final: 0.8578 (mtm) REVERT: A 415 GLU cc_start: 0.7806 (mp0) cc_final: 0.7498 (mp0) REVERT: A 417 PHE cc_start: 0.8346 (m-80) cc_final: 0.8043 (m-80) REVERT: A 460 ILE cc_start: 0.7990 (mt) cc_final: 0.7723 (mt) REVERT: A 477 ARG cc_start: 0.7481 (mtm180) cc_final: 0.6870 (mtp180) REVERT: A 481 HIS cc_start: 0.8016 (m-70) cc_final: 0.7611 (m-70) REVERT: A 509 LYS cc_start: 0.8370 (OUTLIER) cc_final: 0.8088 (mttt) REVERT: A 538 MET cc_start: 0.7086 (tpp) cc_final: 0.6878 (tpp) REVERT: A 873 TYR cc_start: 0.6473 (t80) cc_final: 0.6155 (t80) REVERT: A 912 PHE cc_start: 0.8246 (m-80) cc_final: 0.7825 (m-80) REVERT: A 914 GLU cc_start: 0.5647 (OUTLIER) cc_final: 0.5263 (pm20) REVERT: E 10 ARG cc_start: 0.7593 (mtp-110) cc_final: 0.7153 (mtp-110) REVERT: E 85 MET cc_start: 0.8531 (mmm) cc_final: 0.8289 (mmm) REVERT: E 97 ASP cc_start: 0.7821 (t70) cc_final: 0.7593 (t0) REVERT: E 196 GLU cc_start: 0.6458 (OUTLIER) cc_final: 0.6240 (tt0) REVERT: E 277 GLU cc_start: 0.7657 (tp30) cc_final: 0.7355 (tp30) REVERT: E 502 MET cc_start: 0.8050 (mmm) cc_final: 0.7827 (mmm) REVERT: E 546 ASP cc_start: 0.7473 (m-30) cc_final: 0.7109 (m-30) REVERT: E 555 ARG cc_start: 0.7819 (OUTLIER) cc_final: 0.7204 (mpt90) REVERT: E 1187 LEU cc_start: 0.6488 (OUTLIER) cc_final: 0.6279 (mp) REVERT: G 374 THR cc_start: 0.3040 (OUTLIER) cc_final: 0.2550 (t) REVERT: M 70 ASP cc_start: 0.7788 (m-30) cc_final: 0.7566 (m-30) REVERT: M 85 MET cc_start: 0.8333 (mmm) cc_final: 0.7095 (mmm) REVERT: M 133 LEU cc_start: 0.7553 (tp) cc_final: 0.7087 (tp) REVERT: M 233 ASP cc_start: 0.7392 (OUTLIER) cc_final: 0.7180 (p0) REVERT: M 358 VAL cc_start: 0.5472 (m) cc_final: 0.4376 (t) REVERT: M 417 PHE cc_start: 0.8443 (m-80) cc_final: 0.8122 (m-80) REVERT: M 477 ARG cc_start: 0.6831 (OUTLIER) cc_final: 0.6064 (ptm-80) REVERT: M 481 HIS cc_start: 0.7510 (m-70) cc_final: 0.6933 (m90) REVERT: M 512 ASP cc_start: 0.7085 (t70) cc_final: 0.6816 (t0) REVERT: M 564 PHE cc_start: 0.7297 (t80) cc_final: 0.7023 (t80) REVERT: M 888 MET cc_start: 0.4961 (OUTLIER) cc_final: 0.4549 (tpt) REVERT: M 1200 MET cc_start: 0.5360 (OUTLIER) cc_final: 0.5158 (mmm) REVERT: I 21 THR cc_start: 0.7983 (p) cc_final: 0.7768 (t) REVERT: I 39 GLN cc_start: 0.7746 (mp10) cc_final: 0.7434 (mp10) REVERT: I 57 LEU cc_start: 0.8584 (OUTLIER) cc_final: 0.8367 (tp) REVERT: I 85 MET cc_start: 0.8215 (mmm) cc_final: 0.7979 (mmt) REVERT: I 86 ARG cc_start: 0.7511 (mmm160) cc_final: 0.6853 (mtp180) REVERT: I 98 LYS cc_start: 0.8347 (OUTLIER) cc_final: 0.7935 (mmtp) REVERT: I 113 HIS cc_start: 0.7987 (m90) cc_final: 0.7650 (m90) REVERT: I 127 ASP cc_start: 0.7174 (m-30) cc_final: 0.6494 (m-30) REVERT: I 162 VAL cc_start: 0.7652 (t) cc_final: 0.7399 (t) REVERT: I 233 ASP cc_start: 0.6250 (OUTLIER) cc_final: 0.6043 (m-30) REVERT: I 234 GLU cc_start: 0.7354 (mp0) cc_final: 0.6876 (mp0) REVERT: I 238 CYS cc_start: 0.7247 (m) cc_final: 0.6906 (m) REVERT: I 239 GLN cc_start: 0.7458 (tp40) cc_final: 0.6757 (tp-100) REVERT: I 318 LEU cc_start: 0.7842 (mm) cc_final: 0.7622 (mp) REVERT: I 331 PHE cc_start: 0.7990 (m-80) cc_final: 0.7410 (m-80) REVERT: I 378 ASP cc_start: 0.6712 (p0) cc_final: 0.6203 (p0) REVERT: I 415 GLU cc_start: 0.7397 (mm-30) cc_final: 0.7157 (mm-30) REVERT: I 557 THR cc_start: 0.7790 (m) cc_final: 0.7534 (p) REVERT: I 603 LYS cc_start: 0.8096 (mtpp) cc_final: 0.7826 (mtpp) REVERT: I 947 MET cc_start: -0.1773 (tpt) cc_final: -0.4933 (ttm) REVERT: B 54 ARG cc_start: 0.7520 (OUTLIER) cc_final: 0.7133 (mtp85) REVERT: B 122 MET cc_start: 0.8008 (mmm) cc_final: 0.6960 (mmm) REVERT: B 141 GLN cc_start: 0.7621 (mm-40) cc_final: 0.7330 (mm110) REVERT: B 142 ASP cc_start: 0.7619 (t0) cc_final: 0.7235 (t0) REVERT: B 160 GLU cc_start: 0.7511 (mt-10) cc_final: 0.7249 (mt-10) REVERT: B 165 GLU cc_start: 0.7568 (mp0) cc_final: 0.7137 (mp0) REVERT: B 222 GLU cc_start: 0.7780 (mt-10) cc_final: 0.7471 (mt-10) REVERT: B 229 ASN cc_start: 0.7979 (m110) cc_final: 0.7753 (m110) REVERT: B 241 LEU cc_start: 0.8186 (OUTLIER) cc_final: 0.7879 (tp) REVERT: B 334 LEU cc_start: 0.8656 (OUTLIER) cc_final: 0.8355 (mp) REVERT: B 349 TYR cc_start: 0.7080 (m-10) cc_final: 0.6633 (m-10) REVERT: B 351 LYS cc_start: 0.7999 (mtmt) cc_final: 0.7496 (mtmt) REVERT: B 355 ILE cc_start: 0.8491 (OUTLIER) cc_final: 0.8248 (mm) REVERT: B 357 LEU cc_start: 0.8020 (mt) cc_final: 0.7738 (mp) REVERT: B 359 ASP cc_start: 0.7248 (t0) cc_final: 0.6962 (t0) REVERT: B 379 ARG cc_start: 0.7806 (mtm-85) cc_final: 0.7577 (mtt-85) REVERT: B 383 LYS cc_start: 0.7864 (mtmm) cc_final: 0.7633 (mtpp) REVERT: B 401 GLU cc_start: 0.7628 (mt-10) cc_final: 0.7420 (mt-10) REVERT: B 439 LYS cc_start: 0.7224 (mmpt) cc_final: 0.6805 (mmtm) REVERT: B 462 LYS cc_start: 0.8169 (ttpt) cc_final: 0.7883 (ttpt) REVERT: B 463 ASP cc_start: 0.7690 (m-30) cc_final: 0.7437 (m-30) REVERT: B 465 ASP cc_start: 0.7538 (t0) cc_final: 0.7274 (t70) REVERT: B 477 ARG cc_start: 0.7623 (OUTLIER) cc_final: 0.7353 (mtm-85) REVERT: B 527 GLN cc_start: 0.7902 (mt0) cc_final: 0.7652 (mt0) REVERT: B 571 LYS cc_start: 0.7815 (mttp) cc_final: 0.7432 (mttp) REVERT: B 596 ASP cc_start: 0.7406 (m-30) cc_final: 0.7157 (m-30) REVERT: B 614 ARG cc_start: 0.7918 (mmm-85) cc_final: 0.7533 (mtt90) REVERT: B 627 ARG cc_start: 0.7534 (ttp80) cc_final: 0.7316 (mtp-110) REVERT: B 643 LYS cc_start: 0.7970 (OUTLIER) cc_final: 0.7613 (ttpp) REVERT: B 667 GLN cc_start: 0.7142 (OUTLIER) cc_final: 0.6593 (mp-120) REVERT: B 742 ILE cc_start: 0.8415 (mt) cc_final: 0.8183 (mp) REVERT: B 755 PHE cc_start: 0.7278 (t80) cc_final: 0.6946 (t80) REVERT: B 777 LYS cc_start: 0.8111 (mtmm) cc_final: 0.7779 (mtpp) REVERT: B 780 LEU cc_start: 0.8031 (tp) cc_final: 0.7740 (tt) REVERT: B 788 PHE cc_start: 0.8131 (m-10) cc_final: 0.7543 (m-80) REVERT: B 789 THR cc_start: 0.8162 (OUTLIER) cc_final: 0.7680 (p) REVERT: B 790 GLN cc_start: 0.7850 (mt0) cc_final: 0.7626 (mt0) REVERT: B 792 PHE cc_start: 0.8289 (t80) cc_final: 0.7967 (t80) REVERT: B 820 GLU cc_start: 0.7409 (OUTLIER) cc_final: 0.7120 (tp30) REVERT: B 832 GLN cc_start: 0.7717 (tt0) cc_final: 0.7364 (tt0) REVERT: B 838 LYS cc_start: 0.7820 (mtpt) cc_final: 0.7584 (mtpp) REVERT: B 866 GLU cc_start: 0.7258 (mt-10) cc_final: 0.7022 (mp0) REVERT: B 872 LEU cc_start: 0.8391 (tp) cc_final: 0.8155 (tt) REVERT: B 884 GLU cc_start: 0.7288 (mt-10) cc_final: 0.6997 (mt-10) REVERT: B 912 LEU cc_start: 0.7356 (mt) cc_final: 0.7133 (mm) REVERT: B 913 ASP cc_start: 0.7148 (m-30) cc_final: 0.6811 (m-30) REVERT: B 915 LEU cc_start: 0.7683 (OUTLIER) cc_final: 0.7470 (mt) REVERT: B 925 LEU cc_start: 0.7893 (tp) cc_final: 0.7657 (tp) REVERT: B 957 ILE cc_start: 0.7689 (mt) cc_final: 0.7448 (mm) REVERT: B 966 GLN cc_start: 0.7800 (mm-40) cc_final: 0.7292 (mm110) REVERT: B 970 SER cc_start: 0.8193 (m) cc_final: 0.7795 (m) REVERT: B 971 ASP cc_start: 0.7506 (m-30) cc_final: 0.7174 (m-30) REVERT: B 973 THR cc_start: 0.7910 (OUTLIER) cc_final: 0.7541 (p) REVERT: B 994 GLN cc_start: 0.7841 (pt0) cc_final: 0.7391 (mt0) REVERT: B 1004 MET cc_start: 0.8197 (mmm) cc_final: 0.7983 (mmp) REVERT: B 1020 ASP cc_start: 0.7646 (OUTLIER) cc_final: 0.7442 (p0) REVERT: B 1021 LYS cc_start: 0.7907 (mtmt) cc_final: 0.7644 (mtpt) REVERT: B 1030 GLU cc_start: 0.7245 (tt0) cc_final: 0.6955 (tt0) REVERT: B 1051 MET cc_start: 0.7541 (mtp) cc_final: 0.7178 (mtm) REVERT: F 81 LYS cc_start: 0.8036 (ttmt) cc_final: 0.7642 (ttpp) REVERT: F 138 GLN cc_start: 0.7437 (tt0) cc_final: 0.7218 (mt0) REVERT: F 152 VAL cc_start: 0.8352 (t) cc_final: 0.7905 (m) REVERT: F 161 LEU cc_start: 0.8075 (tp) cc_final: 0.7765 (tt) REVERT: F 165 GLU cc_start: 0.7403 (mt-10) cc_final: 0.6858 (mp0) REVERT: F 173 ASN cc_start: 0.7536 (p0) cc_final: 0.7325 (p0) REVERT: F 268 ASP cc_start: 0.7247 (t0) cc_final: 0.7025 (t0) REVERT: F 282 LEU cc_start: 0.7752 (tp) cc_final: 0.7440 (tt) REVERT: F 310 GLU cc_start: 0.7100 (mt-10) cc_final: 0.6712 (mt-10) REVERT: F 327 LYS cc_start: 0.7936 (ttmt) cc_final: 0.7594 (ttpt) REVERT: F 343 GLU cc_start: 0.7329 (tt0) cc_final: 0.7099 (tt0) REVERT: F 375 ASP cc_start: 0.7224 (t70) cc_final: 0.6974 (t0) REVERT: F 400 THR cc_start: 0.8392 (m) cc_final: 0.8104 (p) REVERT: F 411 TYR cc_start: 0.8303 (p90) cc_final: 0.8012 (p90) REVERT: F 423 ASN cc_start: 0.7611 (t0) cc_final: 0.7093 (t0) REVERT: F 428 LYS cc_start: 0.8266 (tttt) cc_final: 0.7727 (ttpp) REVERT: F 433 ASN cc_start: 0.7341 (OUTLIER) cc_final: 0.6917 (p0) REVERT: F 439 LYS cc_start: 0.7023 (mmtt) cc_final: 0.6544 (mmtp) REVERT: F 473 LEU cc_start: 0.8072 (tm) cc_final: 0.7851 (tm) REVERT: F 519 THR cc_start: 0.8164 (p) cc_final: 0.7902 (t) REVERT: F 532 GLN cc_start: 0.6916 (mt0) cc_final: 0.6714 (mp10) REVERT: F 589 GLN cc_start: 0.7332 (mp10) cc_final: 0.6938 (mt0) REVERT: F 622 ARG cc_start: 0.7809 (mtt-85) cc_final: 0.7513 (mtt-85) REVERT: F 631 PHE cc_start: 0.8190 (t80) cc_final: 0.7838 (t80) REVERT: F 643 LYS cc_start: 0.7245 (tttt) cc_final: 0.7007 (tttt) REVERT: F 667 GLN cc_start: 0.7221 (mm-40) cc_final: 0.6978 (tt0) REVERT: F 683 LYS cc_start: 0.7688 (mttt) cc_final: 0.7456 (mtmt) REVERT: F 730 LYS cc_start: 0.8226 (mttm) cc_final: 0.8026 (mtmt) REVERT: F 767 GLU cc_start: 0.7504 (mm-30) cc_final: 0.7034 (mm-30) REVERT: F 790 GLN cc_start: 0.8024 (OUTLIER) cc_final: 0.7560 (mt0) REVERT: F 835 ILE cc_start: 0.7798 (tt) cc_final: 0.7497 (tt) REVERT: F 845 ARG cc_start: 0.7276 (ttp-110) cc_final: 0.6907 (ptm-80) REVERT: F 846 GLU cc_start: 0.7209 (mm-30) cc_final: 0.6582 (mm-30) REVERT: F 864 ASN cc_start: 0.7857 (m-40) cc_final: 0.7408 (t0) REVERT: F 866 GLU cc_start: 0.7060 (pm20) cc_final: 0.6462 (pm20) REVERT: F 881 HIS cc_start: 0.7873 (t70) cc_final: 0.7393 (t70) REVERT: F 883 MET cc_start: 0.7704 (mtt) cc_final: 0.7342 (mtm) REVERT: F 898 ASP cc_start: 0.7354 (t0) cc_final: 0.6801 (t0) REVERT: F 900 TYR cc_start: 0.7926 (m-80) cc_final: 0.7093 (m-80) REVERT: F 906 GLU cc_start: 0.7215 (mt-10) cc_final: 0.6691 (mt-10) REVERT: F 944 ARG cc_start: 0.7915 (mtp85) cc_final: 0.7611 (mtt-85) REVERT: F 991 ASP cc_start: 0.7164 (m-30) cc_final: 0.6908 (m-30) REVERT: F 992 GLN cc_start: 0.7729 (OUTLIER) cc_final: 0.7298 (mp10) REVERT: F 994 GLN cc_start: 0.7882 (pt0) cc_final: 0.7485 (mt0) REVERT: F 1007 SER cc_start: 0.7407 (t) cc_final: 0.6682 (p) REVERT: F 1011 GLU cc_start: 0.7108 (tt0) cc_final: 0.6881 (tt0) REVERT: F 1063 ARG cc_start: 0.7241 (mmm-85) cc_final: 0.6906 (mmm-85) REVERT: J 65 SER cc_start: 0.8330 (t) cc_final: 0.7862 (p) REVERT: J 73 THR cc_start: 0.8449 (OUTLIER) cc_final: 0.8198 (m) REVERT: J 74 LYS cc_start: 0.8131 (mmtp) cc_final: 0.7824 (mmmt) REVERT: J 81 LYS cc_start: 0.7720 (ttmt) cc_final: 0.7508 (ttmm) REVERT: J 122 MET cc_start: 0.8187 (mmm) cc_final: 0.7939 (mmp) REVERT: J 143 PRO cc_start: 0.7905 (Cg_endo) cc_final: 0.7664 (Cg_exo) REVERT: J 165 GLU cc_start: 0.7745 (mp0) cc_final: 0.7448 (mp0) REVERT: J 223 ARG cc_start: 0.8056 (mmt90) cc_final: 0.7547 (mtt-85) REVERT: J 241 LEU cc_start: 0.8441 (mt) cc_final: 0.8161 (mm) REVERT: J 309 ASP cc_start: 0.7060 (t0) cc_final: 0.6785 (t0) REVERT: J 331 LYS cc_start: 0.8457 (mtpt) cc_final: 0.8034 (mtpm) REVERT: J 339 ARG cc_start: 0.7533 (mmt-90) cc_final: 0.7296 (mmm-85) REVERT: J 344 ASP cc_start: 0.7322 (t70) cc_final: 0.6853 (t0) REVERT: J 349 TYR cc_start: 0.7311 (m-10) cc_final: 0.6864 (m-10) REVERT: J 351 LYS cc_start: 0.8199 (mtmt) cc_final: 0.7765 (mtmm) REVERT: J 361 ILE cc_start: 0.7660 (OUTLIER) cc_final: 0.7345 (pt) REVERT: J 372 MET cc_start: 0.8039 (mmm) cc_final: 0.7832 (mmp) REVERT: J 383 LYS cc_start: 0.7829 (mtmm) cc_final: 0.7609 (mtpp) REVERT: J 391 LEU cc_start: 0.8381 (mt) cc_final: 0.8095 (mp) REVERT: J 396 LEU cc_start: 0.7785 (tt) cc_final: 0.7443 (tt) REVERT: J 406 VAL cc_start: 0.8030 (t) cc_final: 0.7789 (p) REVERT: J 411 TYR cc_start: 0.7928 (p90) cc_final: 0.7575 (p90) REVERT: J 416 PHE cc_start: 0.8071 (m-80) cc_final: 0.7708 (m-10) REVERT: J 428 LYS cc_start: 0.8105 (tttt) cc_final: 0.7733 (ttmm) REVERT: J 456 ASP cc_start: 0.7120 (m-30) cc_final: 0.6751 (m-30) REVERT: J 460 SER cc_start: 0.8163 (OUTLIER) cc_final: 0.7707 (p) REVERT: J 462 LYS cc_start: 0.7583 (ttpt) cc_final: 0.7186 (ttpt) REVERT: J 474 LYS cc_start: 0.7489 (ptmm) cc_final: 0.6982 (ptmm) REVERT: J 475 ASP cc_start: 0.7478 (m-30) cc_final: 0.6717 (m-30) REVERT: J 491 ASN cc_start: 0.7818 (OUTLIER) cc_final: 0.7436 (t160) REVERT: J 502 GLU cc_start: 0.7483 (tt0) cc_final: 0.7091 (tt0) REVERT: J 512 THR cc_start: 0.7612 (m) cc_final: 0.7411 (p) REVERT: J 555 ARG cc_start: 0.7356 (mtp180) cc_final: 0.7082 (mtp180) REVERT: J 582 LEU cc_start: 0.8377 (mp) cc_final: 0.8173 (mm) REVERT: J 589 GLN cc_start: 0.7488 (mm110) cc_final: 0.7123 (mp10) REVERT: J 603 GLN cc_start: 0.7662 (mt0) cc_final: 0.7288 (mt0) REVERT: J 611 MET cc_start: 0.7474 (mmm) cc_final: 0.6737 (mmm) REVERT: J 614 ARG cc_start: 0.7793 (mtt-85) cc_final: 0.7560 (mtt-85) REVERT: J 666 GLU cc_start: 0.7153 (OUTLIER) cc_final: 0.6891 (tt0) REVERT: J 682 PHE cc_start: 0.7841 (m-80) cc_final: 0.7511 (m-80) REVERT: J 740 GLN cc_start: 0.8075 (mt0) cc_final: 0.7614 (mt0) REVERT: J 743 LEU cc_start: 0.8539 (mt) cc_final: 0.8338 (mt) REVERT: J 750 ARG cc_start: 0.7565 (mtp-110) cc_final: 0.7160 (ptm160) REVERT: J 767 GLU cc_start: 0.7080 (mm-30) cc_final: 0.6810 (mm-30) REVERT: J 768 ARG cc_start: 0.7806 (ttm110) cc_final: 0.7488 (ttm110) REVERT: J 772 ARG cc_start: 0.8062 (tpp80) cc_final: 0.7732 (mtm-85) REVERT: J 777 LYS cc_start: 0.7787 (mttm) cc_final: 0.7339 (mtmm) REVERT: J 830 VAL cc_start: 0.8225 (t) cc_final: 0.7969 (p) REVERT: J 846 GLU cc_start: 0.7267 (mm-30) cc_final: 0.6497 (mm-30) REVERT: J 871 MET cc_start: 0.7961 (mtt) cc_final: 0.7757 (mtp) REVERT: J 884 GLU cc_start: 0.7401 (mt-10) cc_final: 0.7105 (mt-10) REVERT: J 913 ASP cc_start: 0.7021 (m-30) cc_final: 0.6646 (m-30) REVERT: J 916 GLN cc_start: 0.8181 (mm110) cc_final: 0.7974 (mm-40) REVERT: J 922 ARG cc_start: 0.7487 (mtp-110) cc_final: 0.7108 (mtp-110) REVERT: J 923 CYS cc_start: 0.6611 (m) cc_final: 0.6389 (m) REVERT: J 925 LEU cc_start: 0.8216 (tp) cc_final: 0.7984 (tt) REVERT: J 958 VAL cc_start: 0.8161 (OUTLIER) cc_final: 0.7868 (p) REVERT: J 970 SER cc_start: 0.8274 (m) cc_final: 0.8014 (m) REVERT: J 972 MET cc_start: 0.8210 (mtt) cc_final: 0.7978 (mtp) REVERT: J 974 MET cc_start: 0.6818 (ttm) cc_final: 0.6309 (ttm) REVERT: J 977 MET cc_start: 0.6723 (tpp) cc_final: 0.6312 (tmm) REVERT: J 1021 LYS cc_start: 0.7962 (mttt) cc_final: 0.7686 (mtmm) REVERT: J 1050 ASP cc_start: 0.7339 (t0) cc_final: 0.7000 (t70) REVERT: J 1051 MET cc_start: 0.7366 (mtp) cc_final: 0.6892 (ttm) REVERT: J 1052 THR cc_start: 0.7857 (p) cc_final: 0.7481 (p) REVERT: J 1071 LYS cc_start: 0.7671 (mttt) cc_final: 0.7308 (mtpm) REVERT: J 1081 GLU cc_start: 0.7301 (tt0) cc_final: 0.6807 (tm-30) REVERT: J 1082 VAL cc_start: 0.7953 (m) cc_final: 0.7009 (m) REVERT: N 81 LYS cc_start: 0.7856 (ttmt) cc_final: 0.7389 (mtmm) REVERT: N 105 ASP cc_start: 0.7201 (m-30) cc_final: 0.6870 (m-30) REVERT: N 140 LYS cc_start: 0.7767 (OUTLIER) cc_final: 0.7534 (ttpp) REVERT: N 142 ASP cc_start: 0.7320 (t0) cc_final: 0.6953 (t0) REVERT: N 157 THR cc_start: 0.7943 (p) cc_final: 0.7423 (t) REVERT: N 163 SER cc_start: 0.7656 (p) cc_final: 0.7433 (p) REVERT: N 165 GLU cc_start: 0.7109 (mp0) cc_final: 0.6870 (mp0) REVERT: N 222 GLU cc_start: 0.7257 (mt-10) cc_final: 0.6944 (mt-10) REVERT: N 274 ARG cc_start: 0.7151 (OUTLIER) cc_final: 0.6906 (mmt90) REVERT: N 288 ARG cc_start: 0.7809 (mtm-85) cc_final: 0.7514 (mtm180) REVERT: N 310 GLU cc_start: 0.6972 (mt-10) cc_final: 0.6498 (mt-10) REVERT: N 315 GLN cc_start: 0.7910 (tt0) cc_final: 0.7547 (mt0) REVERT: N 318 ASP cc_start: 0.6874 (m-30) cc_final: 0.6520 (m-30) REVERT: N 331 LYS cc_start: 0.8400 (mttt) cc_final: 0.8067 (mtmm) REVERT: N 342 LEU cc_start: 0.8534 (mp) cc_final: 0.8308 (mt) REVERT: N 355 ILE cc_start: 0.8439 (mm) cc_final: 0.8110 (mt) REVERT: N 381 ASN cc_start: 0.7919 (m-40) cc_final: 0.7668 (m-40) REVERT: N 389 GLN cc_start: 0.7307 (tp40) cc_final: 0.7064 (tt0) REVERT: N 406 VAL cc_start: 0.8188 (t) cc_final: 0.7926 (p) REVERT: N 419 TYR cc_start: 0.7088 (m-80) cc_final: 0.6265 (m-80) REVERT: N 423 ASN cc_start: 0.7198 (t0) cc_final: 0.6556 (p0) REVERT: N 427 GLN cc_start: 0.8227 (mm110) cc_final: 0.7985 (mm110) REVERT: N 428 LYS cc_start: 0.8146 (tttt) cc_final: 0.7738 (ttpp) REVERT: N 436 ARG cc_start: 0.7276 (mtp85) cc_final: 0.7068 (mtp180) REVERT: N 462 LYS cc_start: 0.7870 (ttpt) cc_final: 0.7554 (ttpt) REVERT: N 473 LEU cc_start: 0.7652 (tp) cc_final: 0.7417 (tp) REVERT: N 475 ASP cc_start: 0.7326 (m-30) cc_final: 0.6703 (m-30) REVERT: N 492 ASP cc_start: 0.7094 (p0) cc_final: 0.6849 (p0) REVERT: N 502 GLU cc_start: 0.7255 (tt0) cc_final: 0.6899 (tp30) REVERT: N 532 GLN cc_start: 0.7271 (mt0) cc_final: 0.7046 (pt0) REVERT: N 544 ASN cc_start: 0.7651 (OUTLIER) cc_final: 0.7448 (t0) REVERT: N 583 SER cc_start: 0.8450 (m) cc_final: 0.7996 (p) REVERT: N 635 LEU cc_start: 0.8116 (OUTLIER) cc_final: 0.7769 (mm) REVERT: N 682 PHE cc_start: 0.8112 (m-80) cc_final: 0.6905 (m-80) REVERT: N 729 GLN cc_start: 0.8569 (tp40) cc_final: 0.8135 (tp40) REVERT: N 732 ASN cc_start: 0.7988 (OUTLIER) cc_final: 0.7704 (m110) REVERT: N 736 CYS cc_start: 0.8185 (OUTLIER) cc_final: 0.7801 (p) REVERT: N 740 GLN cc_start: 0.7926 (mt0) cc_final: 0.7668 (mt0) REVERT: N 742 ILE cc_start: 0.8746 (mt) cc_final: 0.8404 (mm) REVERT: N 757 THR cc_start: 0.8676 (t) cc_final: 0.8363 (p) REVERT: N 772 ARG cc_start: 0.7810 (mtp180) cc_final: 0.7467 (mtp85) REVERT: N 789 THR cc_start: 0.7946 (m) cc_final: 0.7475 (p) REVERT: N 790 GLN cc_start: 0.7396 (OUTLIER) cc_final: 0.7001 (mm-40) REVERT: N 791 LYS cc_start: 0.7791 (mmtp) cc_final: 0.7264 (mmtp) REVERT: N 818 GLU cc_start: 0.7154 (mp0) cc_final: 0.6508 (mp0) REVERT: N 820 GLU cc_start: 0.7381 (OUTLIER) cc_final: 0.6496 (mp0) REVERT: N 846 GLU cc_start: 0.6996 (mm-30) cc_final: 0.6694 (mm-30) REVERT: N 885 TYR cc_start: 0.7828 (t80) cc_final: 0.7273 (t80) REVERT: N 913 ASP cc_start: 0.7309 (m-30) cc_final: 0.7034 (m-30) REVERT: N 930 ILE cc_start: 0.7875 (mt) cc_final: 0.7583 (mm) REVERT: N 952 THR cc_start: 0.7604 (t) cc_final: 0.7315 (p) REVERT: N 985 ASP cc_start: 0.7642 (m-30) cc_final: 0.7362 (t0) REVERT: N 1004 MET cc_start: 0.7961 (tpp) cc_final: 0.7555 (mmm) REVERT: N 1007 SER cc_start: 0.8173 (m) cc_final: 0.7820 (p) REVERT: N 1011 GLU cc_start: 0.7486 (tt0) cc_final: 0.7225 (tt0) REVERT: N 1022 VAL cc_start: 0.8008 (OUTLIER) cc_final: 0.7775 (p) REVERT: N 1034 GLU cc_start: 0.7095 (tt0) cc_final: 0.6854 (tt0) REVERT: N 1038 ASP cc_start: 0.7386 (m-30) cc_final: 0.7072 (m-30) REVERT: N 1074 MET cc_start: 0.7020 (OUTLIER) cc_final: 0.6620 (ptm) REVERT: N 1083 LYS cc_start: 0.7597 (mmtm) cc_final: 0.7272 (mmtm) outliers start: 367 outliers final: 144 residues processed: 1880 average time/residue: 1.4508 time to fit residues: 3548.4561 Evaluate side-chains 1772 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 191 poor density : 1581 time to evaluate : 5.392 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 GLN Chi-restraints excluded: chain A residue 76 GLU Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 189 LYS Chi-restraints excluded: chain A residue 302 LYS Chi-restraints excluded: chain A residue 330 LEU Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 380 VAL Chi-restraints excluded: chain A residue 381 ASP Chi-restraints excluded: chain A residue 386 ASN Chi-restraints excluded: chain A residue 423 ILE Chi-restraints excluded: chain A residue 448 THR Chi-restraints excluded: chain A residue 463 GLU Chi-restraints excluded: chain A residue 509 LYS 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 829 ILE 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 1136 MET 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 23 LEU Chi-restraints excluded: chain E residue 38 ASP Chi-restraints excluded: chain E residue 196 GLU Chi-restraints excluded: chain E residue 276 VAL 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 378 ASP Chi-restraints excluded: chain E residue 380 VAL Chi-restraints excluded: chain E residue 386 ASN 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 568 HIS Chi-restraints excluded: chain E residue 809 LEU Chi-restraints excluded: chain E residue 832 ILE Chi-restraints excluded: chain E residue 852 LYS Chi-restraints excluded: chain E residue 1057 ARG Chi-restraints excluded: chain E residue 1101 THR 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 G residue 374 THR Chi-restraints excluded: chain M residue 36 SER Chi-restraints excluded: chain M residue 64 ASN 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 233 ASP Chi-restraints excluded: chain M residue 245 LEU Chi-restraints excluded: chain M residue 330 LEU Chi-restraints excluded: chain M residue 375 VAL Chi-restraints excluded: chain M residue 380 VAL Chi-restraints excluded: chain M residue 381 ASP Chi-restraints excluded: chain M residue 423 ILE Chi-restraints excluded: chain M residue 435 LYS Chi-restraints excluded: chain M residue 477 ARG Chi-restraints excluded: chain M residue 567 SER Chi-restraints excluded: chain M residue 620 ASP 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 57 LEU Chi-restraints excluded: chain I residue 98 LYS Chi-restraints excluded: chain I residue 128 ASP Chi-restraints excluded: chain I residue 233 ASP Chi-restraints excluded: chain I residue 285 THR Chi-restraints excluded: chain I residue 330 LEU Chi-restraints excluded: chain I residue 440 VAL Chi-restraints excluded: chain I residue 445 LEU 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 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 54 ARG 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 241 LEU 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 477 ARG Chi-restraints excluded: chain B residue 643 LYS Chi-restraints excluded: chain B residue 645 ILE Chi-restraints excluded: chain B residue 667 GLN Chi-restraints excluded: chain B residue 782 VAL Chi-restraints excluded: chain B residue 789 THR 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 1020 ASP 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 269 LEU Chi-restraints excluded: chain F residue 283 LEU Chi-restraints excluded: chain F residue 316 THR Chi-restraints excluded: chain F residue 340 THR Chi-restraints excluded: chain F residue 341 SER Chi-restraints excluded: chain F residue 393 THR Chi-restraints excluded: chain F residue 433 ASN Chi-restraints excluded: chain F residue 437 ASP 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 853 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 1041 ARG Chi-restraints excluded: chain J residue 73 THR 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 232 THR Chi-restraints excluded: chain J residue 273 ASN Chi-restraints excluded: chain J residue 361 ILE 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 583 SER Chi-restraints excluded: chain J residue 594 LEU Chi-restraints excluded: chain J residue 599 LYS Chi-restraints excluded: chain J residue 666 GLU Chi-restraints excluded: chain J residue 725 HIS Chi-restraints excluded: chain J residue 763 SER Chi-restraints excluded: chain J residue 782 VAL Chi-restraints excluded: chain J residue 845 ARG Chi-restraints excluded: chain J residue 862 SER Chi-restraints excluded: chain J residue 867 LEU Chi-restraints excluded: chain J residue 958 VAL Chi-restraints excluded: chain J residue 994 GLN Chi-restraints excluded: chain J residue 1067 SER 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 274 ARG 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 505 ARG Chi-restraints excluded: chain N residue 523 VAL Chi-restraints excluded: chain N residue 544 ASN Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 623 GLU Chi-restraints excluded: chain N residue 634 ILE 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 736 CYS Chi-restraints excluded: chain N residue 782 VAL Chi-restraints excluded: chain N residue 790 GLN Chi-restraints excluded: chain N residue 820 GLU Chi-restraints excluded: chain N residue 822 ILE Chi-restraints excluded: chain N residue 897 LEU Chi-restraints excluded: chain N residue 977 MET Chi-restraints excluded: chain N residue 1022 VAL Chi-restraints excluded: chain N residue 1052 THR 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: 1.9990 chunk 385 optimal weight: 0.0570 chunk 82 optimal weight: 4.9990 chunk 354 optimal weight: 4.9990 chunk 498 optimal weight: 0.6980 chunk 745 optimal weight: 0.4980 chunk 788 optimal weight: 1.9990 chunk 389 optimal weight: 9.9990 chunk 706 optimal weight: 0.9990 chunk 212 optimal weight: 0.9980 overall best weight: 0.5698 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 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 ** both conformations clash, **PLEASE CHECK MANUALLY** A 615 HIS ** A 800 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 956 ASN C 357 HIS E 20 GLN E 117 ASN E 198 ASN E 236 GLN E 239 GLN E 243 ASN E 288 GLN E 489 ASN ** E 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 536 ASN ** E 559 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 800 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 191 ASN M 198 ASN ** M 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 579 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 590 GLN ** 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 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 615 HIS ** I1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 433 ASN B 486 GLN B 522 GLN B 612 HIS B 863 ASN B 864 ASN B 888 GLN B 929 GLN ** B1013 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1056 ASN ** F 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 273 ASN F 486 GLN F 612 HIS F 809 GLN F 840 ASN ** F 842 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 856 HIS F 929 GLN F1019 GLN F1075 ASN F1085 ASN ** J 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 433 ASN J 468 GLN ** J 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 544 ASN ** J 667 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 926 ASN J 929 GLN ** N 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 840 ASN ** N 856 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 881 HIS N 901 GLN N 947 GLN N 965 GLN N 966 GLN N 992 GLN Total number of N/Q/H flips: 50 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6500 moved from start: 0.3570 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.088 67284 Z= 0.237 Angle : 0.606 13.491 91140 Z= 0.305 Chirality : 0.043 0.278 10172 Planarity : 0.005 0.112 11688 Dihedral : 6.503 132.659 9074 Min Nonbonded Distance : 2.089 Molprobity Statistics. All-atom Clashscore : 14.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.97 % Favored : 97.03 % Rotamer: Outliers : 4.84 % Allowed : 24.46 % Favored : 70.70 % 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: -0.00 (0.09), residues: 8108 helix: 0.54 (0.08), residues: 4136 sheet: -1.02 (0.30), residues: 248 loop : -0.43 (0.10), residues: 3724 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP N 924 HIS 0.016 0.001 HIS B 51 PHE 0.024 0.002 PHE J 803 TYR 0.023 0.002 TYR J 836 ARG 0.014 0.001 ARG B 288 *********************** 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 2001 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 350 poor density : 1651 time to evaluate : 5.611 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: 0.7508 (mtp-110) cc_final: 0.7306 (mtp-110) REVERT: A 64 ASN cc_start: 0.7967 (m110) cc_final: 0.7658 (p0) REVERT: A 76 GLU cc_start: 0.7497 (OUTLIER) cc_final: 0.7238 (mt-10) REVERT: A 163 ASN cc_start: 0.8020 (m110) cc_final: 0.7696 (m-40) REVERT: A 167 ASN cc_start: 0.7990 (m-40) cc_final: 0.7662 (m110) REVERT: A 282 GLU cc_start: 0.7503 (mm-30) cc_final: 0.6911 (mm-30) REVERT: A 286 LYS cc_start: 0.7937 (mttp) cc_final: 0.7457 (mttt) REVERT: A 302 LYS cc_start: 0.7933 (OUTLIER) cc_final: 0.7714 (mptp) REVERT: A 322 GLU cc_start: 0.6799 (OUTLIER) cc_final: 0.6572 (pt0) REVERT: A 352 LYS cc_start: 0.7763 (tppp) cc_final: 0.7485 (tppp) REVERT: A 413 MET cc_start: 0.8799 (mtm) cc_final: 0.8562 (mtm) REVERT: A 415 GLU cc_start: 0.7795 (mp0) cc_final: 0.7445 (mp0) REVERT: A 417 PHE cc_start: 0.8317 (m-80) cc_final: 0.8048 (m-80) REVERT: A 460 ILE cc_start: 0.7969 (mt) cc_final: 0.7722 (mt) REVERT: A 477 ARG cc_start: 0.7430 (mtm180) cc_final: 0.6750 (mtp180) REVERT: A 481 HIS cc_start: 0.7986 (m-70) cc_final: 0.7561 (m-70) REVERT: A 873 TYR cc_start: 0.6482 (t80) cc_final: 0.6173 (t80) REVERT: A 878 GLN cc_start: 0.7389 (tm-30) cc_final: 0.7157 (tm130) REVERT: A 912 PHE cc_start: 0.8217 (m-80) cc_final: 0.7949 (m-80) REVERT: A 914 GLU cc_start: 0.5685 (OUTLIER) cc_final: 0.5288 (pm20) REVERT: E 10 ARG cc_start: 0.7575 (mtp-110) cc_final: 0.7154 (mtp-110) REVERT: E 93 ILE cc_start: 0.8726 (OUTLIER) cc_final: 0.8465 (OUTLIER) REVERT: E 239 GLN cc_start: 0.8109 (OUTLIER) cc_final: 0.7760 (tp-100) REVERT: E 277 GLU cc_start: 0.7648 (tp30) cc_final: 0.7319 (tp30) REVERT: E 518 PHE cc_start: 0.7953 (m-80) cc_final: 0.7600 (m-80) REVERT: E 546 ASP cc_start: 0.7382 (m-30) cc_final: 0.7085 (m-30) REVERT: E 555 ARG cc_start: 0.7776 (OUTLIER) cc_final: 0.7286 (mmt180) REVERT: E 1176 LEU cc_start: 0.0688 (OUTLIER) cc_final: 0.0283 (pt) REVERT: E 1187 LEU cc_start: 0.6494 (OUTLIER) cc_final: 0.6286 (mp) REVERT: G 374 THR cc_start: 0.2705 (OUTLIER) cc_final: 0.2240 (t) REVERT: M 68 ASP cc_start: 0.7698 (OUTLIER) cc_final: 0.7448 (t0) REVERT: M 70 ASP cc_start: 0.7829 (m-30) cc_final: 0.7593 (m-30) REVERT: M 85 MET cc_start: 0.8364 (mmm) cc_final: 0.6884 (mmm) REVERT: M 133 LEU cc_start: 0.7603 (tp) cc_final: 0.7143 (tp) REVERT: M 233 ASP cc_start: 0.7545 (OUTLIER) cc_final: 0.7319 (p0) REVERT: M 358 VAL cc_start: 0.5446 (m) cc_final: 0.4409 (t) REVERT: M 417 PHE cc_start: 0.8428 (m-80) cc_final: 0.8140 (m-80) REVERT: M 481 HIS cc_start: 0.7519 (m-70) cc_final: 0.6939 (m90) REVERT: M 512 ASP cc_start: 0.7059 (t70) cc_final: 0.6791 (t0) REVERT: M 888 MET cc_start: 0.4910 (OUTLIER) cc_final: 0.4499 (tpt) REVERT: M 1200 MET cc_start: 0.5454 (OUTLIER) cc_final: 0.5196 (mmm) REVERT: I 21 THR cc_start: 0.7961 (p) cc_final: 0.7744 (t) REVERT: I 39 GLN cc_start: 0.7745 (mp10) cc_final: 0.7402 (mp10) REVERT: I 57 LEU cc_start: 0.8578 (OUTLIER) cc_final: 0.8363 (tp) REVERT: I 85 MET cc_start: 0.8208 (mmm) cc_final: 0.7989 (mmt) REVERT: I 86 ARG cc_start: 0.7568 (mmm160) cc_final: 0.6842 (tpt-90) REVERT: I 98 LYS cc_start: 0.8348 (OUTLIER) cc_final: 0.8036 (mmtt) REVERT: I 113 HIS cc_start: 0.7985 (m90) cc_final: 0.7635 (m90) REVERT: I 162 VAL cc_start: 0.7664 (t) cc_final: 0.7431 (t) REVERT: I 234 GLU cc_start: 0.7438 (mp0) cc_final: 0.6747 (mp0) REVERT: I 238 CYS cc_start: 0.7188 (m) cc_final: 0.6827 (m) REVERT: I 239 GLN cc_start: 0.7283 (tp40) cc_final: 0.6834 (tp-100) REVERT: I 314 GLU cc_start: 0.5286 (pm20) cc_final: 0.5062 (pm20) REVERT: I 317 GLU cc_start: 0.4814 (pt0) cc_final: 0.4097 (pt0) REVERT: I 318 LEU cc_start: 0.7918 (mm) cc_final: 0.7679 (mp) REVERT: I 331 PHE cc_start: 0.7969 (m-80) cc_final: 0.7351 (m-80) REVERT: I 378 ASP cc_start: 0.6669 (p0) cc_final: 0.6212 (p0) REVERT: I 947 MET cc_start: -0.1872 (tpt) cc_final: -0.2219 (tmm) REVERT: I 1101 THR cc_start: -0.0610 (OUTLIER) cc_final: -0.0841 (t) REVERT: B 47 ASP cc_start: 0.7247 (m-30) cc_final: 0.6935 (m-30) REVERT: B 54 ARG cc_start: 0.7455 (OUTLIER) cc_final: 0.7100 (mtp85) REVERT: B 81 LYS cc_start: 0.8169 (mtpt) cc_final: 0.7774 (mtpp) REVERT: B 122 MET cc_start: 0.7952 (mmm) cc_final: 0.6841 (mmm) REVERT: B 141 GLN cc_start: 0.7580 (mm-40) cc_final: 0.7370 (mm110) REVERT: B 142 ASP cc_start: 0.7604 (t0) cc_final: 0.7217 (t70) REVERT: B 160 GLU cc_start: 0.7514 (mt-10) cc_final: 0.7239 (mt-10) REVERT: B 165 GLU cc_start: 0.7562 (mp0) cc_final: 0.7191 (mp0) REVERT: B 172 ILE cc_start: 0.8045 (OUTLIER) cc_final: 0.7825 (pp) REVERT: B 222 GLU cc_start: 0.7743 (mt-10) cc_final: 0.7393 (mt-10) REVERT: B 229 ASN cc_start: 0.7890 (m110) cc_final: 0.7684 (m110) REVERT: B 349 TYR cc_start: 0.7082 (m-10) cc_final: 0.6620 (m-10) REVERT: B 351 LYS cc_start: 0.8026 (mtmt) cc_final: 0.7510 (mtmt) REVERT: B 357 LEU cc_start: 0.7971 (mt) cc_final: 0.7685 (mp) REVERT: B 359 ASP cc_start: 0.7233 (t0) cc_final: 0.6909 (t0) REVERT: B 362 GLU cc_start: 0.7192 (mp0) cc_final: 0.6504 (mp0) REVERT: B 379 ARG cc_start: 0.7790 (mtm-85) cc_final: 0.7526 (mtt-85) REVERT: B 383 LYS cc_start: 0.7833 (mtmm) cc_final: 0.7614 (mtpp) REVERT: B 439 LYS cc_start: 0.7235 (mmpt) cc_final: 0.6655 (mmtm) REVERT: B 462 LYS cc_start: 0.8183 (ttpt) cc_final: 0.7837 (ttpp) REVERT: B 463 ASP cc_start: 0.7736 (m-30) cc_final: 0.7486 (m-30) REVERT: B 465 ASP cc_start: 0.7499 (t0) cc_final: 0.7283 (t70) REVERT: B 477 ARG cc_start: 0.7688 (OUTLIER) cc_final: 0.7410 (mtm-85) REVERT: B 513 TYR cc_start: 0.8203 (m-80) cc_final: 0.7691 (m-80) REVERT: B 527 GLN cc_start: 0.7887 (mt0) cc_final: 0.7643 (mt0) REVERT: B 571 LYS cc_start: 0.7778 (mttp) cc_final: 0.7402 (mttp) REVERT: B 596 ASP cc_start: 0.7415 (m-30) cc_final: 0.7214 (m-30) REVERT: B 643 LYS cc_start: 0.7960 (OUTLIER) cc_final: 0.7553 (ttpp) REVERT: B 667 GLN cc_start: 0.7086 (OUTLIER) cc_final: 0.6768 (mp10) REVERT: B 742 ILE cc_start: 0.8405 (mt) cc_final: 0.8153 (mp) REVERT: B 755 PHE cc_start: 0.7231 (t80) cc_final: 0.6856 (t80) REVERT: B 777 LYS cc_start: 0.8106 (mtmm) cc_final: 0.7787 (mtpp) REVERT: B 780 LEU cc_start: 0.8032 (tp) cc_final: 0.7734 (tt) REVERT: B 788 PHE cc_start: 0.8097 (m-10) cc_final: 0.7837 (m-10) REVERT: B 789 THR cc_start: 0.8270 (OUTLIER) cc_final: 0.7857 (p) REVERT: B 790 GLN cc_start: 0.7908 (mt0) cc_final: 0.7695 (mt0) REVERT: B 792 PHE cc_start: 0.8217 (t80) cc_final: 0.7933 (t80) REVERT: B 803 PHE cc_start: 0.8119 (m-80) cc_final: 0.7402 (m-80) REVERT: B 820 GLU cc_start: 0.7409 (OUTLIER) cc_final: 0.6983 (tp30) REVERT: B 838 LYS cc_start: 0.7891 (mtpt) cc_final: 0.7634 (mtpp) REVERT: B 866 GLU cc_start: 0.7260 (mt-10) cc_final: 0.6998 (mp0) REVERT: B 872 LEU cc_start: 0.8344 (tp) cc_final: 0.8133 (tp) REVERT: B 884 GLU cc_start: 0.7317 (mt-10) cc_final: 0.7018 (mt-10) REVERT: B 913 ASP cc_start: 0.7157 (m-30) cc_final: 0.6796 (m-30) REVERT: B 915 LEU cc_start: 0.7709 (OUTLIER) cc_final: 0.7476 (mt) REVERT: B 922 ARG cc_start: 0.7035 (ttm110) cc_final: 0.6755 (ttm170) REVERT: B 957 ILE cc_start: 0.7675 (mt) cc_final: 0.7438 (mm) REVERT: B 966 GLN cc_start: 0.7814 (mm-40) cc_final: 0.7493 (mm110) REVERT: B 971 ASP cc_start: 0.7497 (m-30) cc_final: 0.7090 (m-30) REVERT: B 995 TYR cc_start: 0.8322 (t80) cc_final: 0.8094 (t80) REVERT: B 1004 MET cc_start: 0.8118 (mmm) cc_final: 0.7836 (mmt) REVERT: B 1020 ASP cc_start: 0.7688 (OUTLIER) cc_final: 0.7484 (p0) REVERT: B 1021 LYS cc_start: 0.7902 (mtmt) cc_final: 0.7672 (mtpt) REVERT: B 1029 LYS cc_start: 0.7692 (tttt) cc_final: 0.7467 (tttt) REVERT: B 1030 GLU cc_start: 0.7235 (tt0) cc_final: 0.6972 (tt0) REVERT: B 1051 MET cc_start: 0.7552 (mtp) cc_final: 0.7274 (mtm) REVERT: B 1081 GLU cc_start: 0.7132 (tt0) cc_final: 0.6574 (tt0) REVERT: F 81 LYS cc_start: 0.8082 (ttmt) cc_final: 0.7696 (ttpp) REVERT: F 138 GLN cc_start: 0.7334 (mt0) cc_final: 0.7095 (mt0) REVERT: F 152 VAL cc_start: 0.8309 (t) cc_final: 0.7919 (m) REVERT: F 159 ASP cc_start: 0.7135 (p0) cc_final: 0.6877 (p0) REVERT: F 161 LEU cc_start: 0.8058 (tp) cc_final: 0.7728 (tt) REVERT: F 165 GLU cc_start: 0.7445 (mt-10) cc_final: 0.6868 (mp0) REVERT: F 166 GLU cc_start: 0.7442 (mt-10) cc_final: 0.7170 (mt-10) REVERT: F 173 ASN cc_start: 0.7571 (p0) cc_final: 0.7353 (p0) REVERT: F 282 LEU cc_start: 0.7705 (tp) cc_final: 0.7396 (tt) REVERT: F 310 GLU cc_start: 0.7131 (mt-10) cc_final: 0.6702 (mt-10) REVERT: F 319 LYS cc_start: 0.7834 (ttpp) cc_final: 0.7627 (ttpt) REVERT: F 327 LYS cc_start: 0.7954 (ttmt) cc_final: 0.7619 (ttpt) REVERT: F 343 GLU cc_start: 0.7367 (tt0) cc_final: 0.7105 (tt0) REVERT: F 372 MET cc_start: 0.8189 (OUTLIER) cc_final: 0.7802 (mmm) REVERT: F 375 ASP cc_start: 0.7264 (t70) cc_final: 0.7023 (t0) REVERT: F 400 THR cc_start: 0.8357 (m) cc_final: 0.8149 (p) REVERT: F 411 TYR cc_start: 0.8322 (p90) cc_final: 0.7994 (p90) REVERT: F 423 ASN cc_start: 0.7586 (t0) cc_final: 0.7000 (t0) REVERT: F 428 LYS cc_start: 0.8294 (tttt) cc_final: 0.7749 (ttpp) REVERT: F 433 ASN cc_start: 0.7287 (OUTLIER) cc_final: 0.6928 (p0) REVERT: F 439 LYS cc_start: 0.6792 (mmtt) cc_final: 0.6468 (mmtp) REVERT: F 440 LEU cc_start: 0.8374 (OUTLIER) cc_final: 0.8112 (mp) REVERT: F 473 LEU cc_start: 0.8092 (OUTLIER) cc_final: 0.7828 (tm) REVERT: F 491 ASN cc_start: 0.7964 (t0) cc_final: 0.7243 (t0) REVERT: F 527 GLN cc_start: 0.7820 (mt0) cc_final: 0.7616 (mt0) REVERT: F 564 LYS cc_start: 0.8540 (mtmt) cc_final: 0.8304 (mtpm) REVERT: F 584 ASP cc_start: 0.6932 (t0) cc_final: 0.6597 (t0) REVERT: F 587 MET cc_start: 0.7954 (mtm) cc_final: 0.7682 (mtp) REVERT: F 631 PHE cc_start: 0.8202 (t80) cc_final: 0.7986 (t80) REVERT: F 643 LYS cc_start: 0.7252 (tttt) cc_final: 0.7035 (tttt) REVERT: F 667 GLN cc_start: 0.7243 (mm-40) cc_final: 0.6977 (tt0) REVERT: F 687 GLU cc_start: 0.6810 (tt0) cc_final: 0.6389 (tt0) REVERT: F 730 LYS cc_start: 0.8286 (mttm) cc_final: 0.8069 (mtmt) REVERT: F 767 GLU cc_start: 0.7431 (mm-30) cc_final: 0.7019 (mm-30) REVERT: F 789 THR cc_start: 0.8283 (m) cc_final: 0.8021 (p) REVERT: F 790 GLN cc_start: 0.7978 (mt0) cc_final: 0.7375 (mt0) REVERT: F 835 ILE cc_start: 0.7807 (tt) cc_final: 0.7493 (tt) REVERT: F 845 ARG cc_start: 0.7268 (ttp-110) cc_final: 0.6944 (ptm-80) REVERT: F 846 GLU cc_start: 0.7204 (mm-30) cc_final: 0.6649 (mm-30) REVERT: F 864 ASN cc_start: 0.7829 (m-40) cc_final: 0.7333 (t0) REVERT: F 866 GLU cc_start: 0.7037 (pm20) cc_final: 0.6326 (pm20) REVERT: F 881 HIS cc_start: 0.7788 (t70) cc_final: 0.7327 (t70) REVERT: F 883 MET cc_start: 0.7667 (mtt) cc_final: 0.7310 (mtm) REVERT: F 885 TYR cc_start: 0.7463 (t80) cc_final: 0.6843 (t80) REVERT: F 898 ASP cc_start: 0.7420 (t0) cc_final: 0.6814 (t0) REVERT: F 900 TYR cc_start: 0.7875 (m-80) cc_final: 0.7113 (m-80) REVERT: F 975 TYR cc_start: 0.7648 (m-80) cc_final: 0.7323 (m-80) REVERT: F 991 ASP cc_start: 0.7162 (m-30) cc_final: 0.6785 (p0) REVERT: F 992 GLN cc_start: 0.7658 (OUTLIER) cc_final: 0.7191 (mp10) REVERT: F 994 GLN cc_start: 0.7855 (pt0) cc_final: 0.7383 (mt0) REVERT: F 1007 SER cc_start: 0.7417 (t) cc_final: 0.7088 (t) REVERT: F 1011 GLU cc_start: 0.7185 (tt0) cc_final: 0.6941 (tt0) REVERT: F 1063 ARG cc_start: 0.7154 (mmm-85) cc_final: 0.6819 (mmm-85) REVERT: J 65 SER cc_start: 0.8298 (t) cc_final: 0.7773 (p) REVERT: J 73 THR cc_start: 0.8434 (OUTLIER) cc_final: 0.8174 (m) REVERT: J 74 LYS cc_start: 0.8155 (mmtp) cc_final: 0.7840 (mmmt) REVERT: J 81 LYS cc_start: 0.7724 (ttmt) cc_final: 0.7518 (ttmm) REVERT: J 85 GLN cc_start: 0.7349 (OUTLIER) cc_final: 0.7092 (tt0) REVERT: J 122 MET cc_start: 0.8208 (mmm) cc_final: 0.7924 (mmp) REVERT: J 134 ASP cc_start: 0.7350 (t0) cc_final: 0.7125 (t0) REVERT: J 143 PRO cc_start: 0.7856 (Cg_endo) cc_final: 0.7634 (Cg_exo) REVERT: J 165 GLU cc_start: 0.7757 (mp0) cc_final: 0.7460 (mp0) REVERT: J 223 ARG cc_start: 0.8020 (mmt90) cc_final: 0.7739 (tpp80) REVERT: J 229 ASN cc_start: 0.7907 (m110) cc_final: 0.7660 (m110) REVERT: J 241 LEU cc_start: 0.8430 (mt) cc_final: 0.8160 (mm) REVERT: J 309 ASP cc_start: 0.7091 (t0) cc_final: 0.6823 (t0) REVERT: J 339 ARG cc_start: 0.7624 (mmt-90) cc_final: 0.7299 (mmm-85) REVERT: J 343 GLU cc_start: 0.6865 (tt0) cc_final: 0.6635 (tt0) REVERT: J 344 ASP cc_start: 0.7279 (t70) cc_final: 0.6918 (t0) REVERT: J 349 TYR cc_start: 0.7314 (m-10) cc_final: 0.6869 (m-10) REVERT: J 351 LYS cc_start: 0.8234 (mtmt) cc_final: 0.7782 (mtmm) REVERT: J 361 ILE cc_start: 0.7691 (OUTLIER) cc_final: 0.7429 (pt) REVERT: J 362 GLU cc_start: 0.7489 (mp0) cc_final: 0.7165 (mp0) REVERT: J 372 MET cc_start: 0.8020 (mmm) cc_final: 0.7763 (mmp) REVERT: J 391 LEU cc_start: 0.8359 (mt) cc_final: 0.8083 (mp) REVERT: J 396 LEU cc_start: 0.7719 (tt) cc_final: 0.7382 (tt) REVERT: J 406 VAL cc_start: 0.8089 (t) cc_final: 0.7853 (p) REVERT: J 411 TYR cc_start: 0.7905 (p90) cc_final: 0.7572 (p90) REVERT: J 416 PHE cc_start: 0.7968 (m-80) cc_final: 0.7714 (m-10) REVERT: J 423 ASN cc_start: 0.7399 (t0) cc_final: 0.7040 (p0) REVERT: J 428 LYS cc_start: 0.8089 (tttt) cc_final: 0.7723 (ttmm) REVERT: J 456 ASP cc_start: 0.7115 (m-30) cc_final: 0.6763 (m-30) REVERT: J 460 SER cc_start: 0.8129 (t) cc_final: 0.7739 (p) REVERT: J 462 LYS cc_start: 0.7550 (ttpt) cc_final: 0.7158 (ttpt) REVERT: J 474 LYS cc_start: 0.7454 (ptmm) cc_final: 0.6933 (ptmm) REVERT: J 475 ASP cc_start: 0.7486 (m-30) cc_final: 0.6669 (m-30) REVERT: J 491 ASN cc_start: 0.7702 (t0) cc_final: 0.7281 (t0) REVERT: J 502 GLU cc_start: 0.7434 (tt0) cc_final: 0.7037 (tt0) REVERT: J 555 ARG cc_start: 0.7243 (mtp180) cc_final: 0.7016 (mtp180) REVERT: J 582 LEU cc_start: 0.8406 (mp) cc_final: 0.8187 (mm) REVERT: J 589 GLN cc_start: 0.7469 (mm110) cc_final: 0.7101 (mp10) REVERT: J 603 GLN cc_start: 0.7647 (mt0) cc_final: 0.7266 (mt0) REVERT: J 614 ARG cc_start: 0.7791 (mtt-85) cc_final: 0.7522 (mtt-85) REVERT: J 635 LEU cc_start: 0.7205 (mm) cc_final: 0.6871 (mm) REVERT: J 666 GLU cc_start: 0.7132 (tt0) cc_final: 0.6927 (tt0) REVERT: J 667 GLN cc_start: 0.7230 (mm-40) cc_final: 0.6739 (mt0) REVERT: J 669 ASP cc_start: 0.6836 (OUTLIER) cc_final: 0.6535 (t0) REVERT: J 682 PHE cc_start: 0.7848 (m-80) cc_final: 0.7645 (m-80) REVERT: J 740 GLN cc_start: 0.8049 (mt0) cc_final: 0.7633 (mt0) REVERT: J 746 ILE cc_start: 0.7930 (OUTLIER) cc_final: 0.7567 (pt) REVERT: J 767 GLU cc_start: 0.7123 (mm-30) cc_final: 0.6879 (mm-30) REVERT: J 768 ARG cc_start: 0.7773 (ttm110) cc_final: 0.7407 (ttm110) REVERT: J 772 ARG cc_start: 0.8026 (tpp80) cc_final: 0.7771 (mtm-85) REVERT: J 830 VAL cc_start: 0.8195 (t) cc_final: 0.7970 (p) REVERT: J 846 GLU cc_start: 0.7244 (mm-30) cc_final: 0.6375 (mm-30) REVERT: J 884 GLU cc_start: 0.7403 (mt-10) cc_final: 0.7048 (mt-10) REVERT: J 911 LEU cc_start: 0.7911 (tt) cc_final: 0.7699 (tm) REVERT: J 913 ASP cc_start: 0.6991 (m-30) cc_final: 0.6607 (m-30) REVERT: J 916 GLN cc_start: 0.8237 (mm110) cc_final: 0.7920 (mm-40) REVERT: J 922 ARG cc_start: 0.7487 (mtp-110) cc_final: 0.7183 (mtp85) REVERT: J 923 CYS cc_start: 0.6577 (m) cc_final: 0.6358 (m) REVERT: J 929 GLN cc_start: 0.7939 (tp-100) cc_final: 0.7192 (tp-100) REVERT: J 958 VAL cc_start: 0.8161 (OUTLIER) cc_final: 0.7858 (p) REVERT: J 970 SER cc_start: 0.8363 (m) cc_final: 0.8088 (m) REVERT: J 972 MET cc_start: 0.8217 (mtt) cc_final: 0.7991 (mtp) REVERT: J 974 MET cc_start: 0.6910 (ttm) cc_final: 0.6400 (ttm) REVERT: J 977 MET cc_start: 0.6683 (tpp) cc_final: 0.6396 (tmm) REVERT: J 1001 GLU cc_start: 0.6767 (mt-10) cc_final: 0.6532 (mm-30) REVERT: J 1021 LYS cc_start: 0.8056 (mttt) cc_final: 0.7690 (mtmm) REVERT: J 1050 ASP cc_start: 0.7329 (t0) cc_final: 0.7004 (t70) REVERT: J 1051 MET cc_start: 0.7335 (mtp) cc_final: 0.6870 (ttm) REVERT: J 1052 THR cc_start: 0.7810 (p) cc_final: 0.7461 (p) REVERT: J 1071 LYS cc_start: 0.7746 (mttt) cc_final: 0.7362 (mtpm) REVERT: J 1081 GLU cc_start: 0.7306 (tt0) cc_final: 0.6820 (tm-30) REVERT: J 1082 VAL cc_start: 0.8058 (m) cc_final: 0.6949 (m) REVERT: N 81 LYS cc_start: 0.7878 (ttmt) cc_final: 0.7404 (mtmm) REVERT: N 104 ILE cc_start: 0.8122 (mt) cc_final: 0.7715 (tt) REVERT: N 105 ASP cc_start: 0.7121 (m-30) cc_final: 0.6823 (m-30) REVERT: N 142 ASP cc_start: 0.7259 (t0) cc_final: 0.6872 (t0) REVERT: N 157 THR cc_start: 0.7945 (p) cc_final: 0.7432 (t) REVERT: N 162 LEU cc_start: 0.7907 (mt) cc_final: 0.7706 (mt) REVERT: N 163 SER cc_start: 0.7534 (p) cc_final: 0.7327 (p) REVERT: N 165 GLU cc_start: 0.7124 (mp0) cc_final: 0.6910 (mp0) REVERT: N 222 GLU cc_start: 0.7234 (mt-10) cc_final: 0.6937 (mt-10) REVERT: N 274 ARG cc_start: 0.7149 (OUTLIER) cc_final: 0.6887 (mmt90) REVERT: N 288 ARG cc_start: 0.7806 (mtm-85) cc_final: 0.7491 (mtm180) REVERT: N 310 GLU cc_start: 0.6975 (mt-10) cc_final: 0.6762 (mp0) REVERT: N 315 GLN cc_start: 0.7830 (tt0) cc_final: 0.7508 (mt0) REVERT: N 317 LEU cc_start: 0.8056 (OUTLIER) cc_final: 0.7725 (tp) REVERT: N 318 ASP cc_start: 0.6904 (m-30) cc_final: 0.6664 (m-30) REVERT: N 331 LYS cc_start: 0.8438 (mttt) cc_final: 0.8156 (mttm) REVERT: N 355 ILE cc_start: 0.8419 (mm) cc_final: 0.8057 (mt) REVERT: N 381 ASN cc_start: 0.7944 (m-40) cc_final: 0.7699 (m110) REVERT: N 389 GLN cc_start: 0.7281 (tp40) cc_final: 0.7061 (tt0) REVERT: N 423 ASN cc_start: 0.7205 (t0) cc_final: 0.6492 (p0) REVERT: N 427 GLN cc_start: 0.8226 (mm110) cc_final: 0.8024 (mm110) REVERT: N 428 LYS cc_start: 0.8172 (tttt) cc_final: 0.7732 (ttpp) REVERT: N 436 ARG cc_start: 0.7216 (mtp85) cc_final: 0.7011 (mtp180) REVERT: N 462 LYS cc_start: 0.7876 (ttpt) cc_final: 0.7548 (ttpt) REVERT: N 492 ASP cc_start: 0.7002 (p0) cc_final: 0.6738 (p0) REVERT: N 532 GLN cc_start: 0.7279 (mt0) cc_final: 0.7015 (pt0) REVERT: N 635 LEU cc_start: 0.8255 (OUTLIER) cc_final: 0.7860 (mm) REVERT: N 637 MET cc_start: 0.7851 (tmm) cc_final: 0.7541 (tmt) REVERT: N 667 GLN cc_start: 0.7253 (OUTLIER) cc_final: 0.7009 (mm-40) REVERT: N 682 PHE cc_start: 0.8136 (m-80) cc_final: 0.6858 (m-80) REVERT: N 729 GLN cc_start: 0.8599 (tp40) cc_final: 0.8104 (tp40) REVERT: N 732 ASN cc_start: 0.8009 (OUTLIER) cc_final: 0.7713 (m110) REVERT: N 736 CYS cc_start: 0.8249 (OUTLIER) cc_final: 0.7382 (p) REVERT: N 740 GLN cc_start: 0.7938 (mt0) cc_final: 0.7266 (mt0) REVERT: N 742 ILE cc_start: 0.8718 (mt) cc_final: 0.8456 (mm) REVERT: N 757 THR cc_start: 0.8706 (t) cc_final: 0.8466 (p) REVERT: N 772 ARG cc_start: 0.7810 (mtp180) cc_final: 0.7515 (mtp85) REVERT: N 789 THR cc_start: 0.7929 (m) cc_final: 0.7490 (p) REVERT: N 791 LYS cc_start: 0.7866 (mmtp) cc_final: 0.7351 (mmtp) REVERT: N 818 GLU cc_start: 0.7191 (mp0) cc_final: 0.6569 (mp0) REVERT: N 820 GLU cc_start: 0.7361 (OUTLIER) cc_final: 0.7037 (mm-30) REVERT: N 846 GLU cc_start: 0.7042 (mm-30) cc_final: 0.6435 (mm-30) REVERT: N 871 MET cc_start: 0.7892 (mtt) cc_final: 0.7559 (mtt) REVERT: N 886 GLU cc_start: 0.7286 (tp30) cc_final: 0.6848 (tp30) REVERT: N 913 ASP cc_start: 0.7330 (m-30) cc_final: 0.7015 (m-30) REVERT: N 930 ILE cc_start: 0.7820 (mt) cc_final: 0.7555 (mm) REVERT: N 950 GLU cc_start: 0.7542 (mm-30) cc_final: 0.6991 (mt-10) REVERT: N 981 LEU cc_start: 0.7938 (mt) cc_final: 0.7670 (mp) REVERT: N 985 ASP cc_start: 0.7599 (m-30) cc_final: 0.7316 (t0) REVERT: N 992 GLN cc_start: 0.7614 (mm-40) cc_final: 0.7363 (mp10) REVERT: N 1004 MET cc_start: 0.7940 (tpp) cc_final: 0.7663 (mmm) REVERT: N 1007 SER cc_start: 0.8150 (m) cc_final: 0.7915 (p) REVERT: N 1011 GLU cc_start: 0.7538 (tt0) cc_final: 0.7261 (tt0) REVERT: N 1012 ARG cc_start: 0.7593 (mtm-85) cc_final: 0.7184 (mtt-85) REVERT: N 1034 GLU cc_start: 0.7191 (tt0) cc_final: 0.6954 (tt0) REVERT: N 1038 ASP cc_start: 0.7333 (m-30) cc_final: 0.7066 (m-30) REVERT: N 1066 CYS cc_start: 0.7557 (m) cc_final: 0.7206 (t) REVERT: N 1083 LYS cc_start: 0.7555 (mmtm) cc_final: 0.7246 (mmtm) outliers start: 350 outliers final: 169 residues processed: 1837 average time/residue: 1.4948 time to fit residues: 3571.5661 Evaluate side-chains 1791 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 212 poor density : 1579 time to evaluate : 5.408 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 GLU Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 302 LYS Chi-restraints excluded: chain A residue 322 GLU Chi-restraints excluded: chain A residue 330 LEU Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 380 VAL Chi-restraints excluded: chain A residue 386 ASN Chi-restraints excluded: chain A residue 423 ILE Chi-restraints excluded: chain A residue 440 VAL Chi-restraints excluded: chain A residue 448 THR Chi-restraints excluded: chain A residue 490 ASN Chi-restraints excluded: chain A residue 516 THR Chi-restraints excluded: chain A residue 547 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 1135 THR Chi-restraints excluded: chain A residue 1145 ILE Chi-restraints excluded: chain A residue 1163 LEU Chi-restraints excluded: chain A residue 1200 MET 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 38 ASP Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 148 MET Chi-restraints excluded: chain E residue 239 GLN Chi-restraints excluded: chain E residue 276 VAL Chi-restraints excluded: chain E residue 309 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 380 VAL Chi-restraints excluded: chain E residue 391 ASP Chi-restraints excluded: chain E residue 393 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 568 HIS 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 926 VAL Chi-restraints excluded: chain E residue 1057 ARG Chi-restraints excluded: chain E residue 1101 THR 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 1175 MET 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 36 SER Chi-restraints excluded: chain M residue 68 ASP Chi-restraints excluded: chain M residue 108 THR Chi-restraints excluded: chain M residue 233 ASP Chi-restraints excluded: chain M residue 244 SER Chi-restraints excluded: chain M residue 330 LEU Chi-restraints excluded: chain M residue 364 ASN 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 493 LYS Chi-restraints excluded: chain M residue 568 HIS Chi-restraints excluded: chain M residue 586 LEU Chi-restraints excluded: chain M residue 789 MET 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 24 CYS Chi-restraints excluded: chain I residue 57 LEU Chi-restraints excluded: chain I residue 98 LYS Chi-restraints excluded: chain I residue 128 ASP Chi-restraints excluded: chain I residue 285 THR Chi-restraints excluded: chain I residue 330 LEU 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 452 LYS 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 785 MET Chi-restraints excluded: chain I residue 832 ILE Chi-restraints excluded: chain I residue 920 ILE Chi-restraints excluded: chain I residue 1101 THR 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 43 GLU 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 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 346 ASN Chi-restraints excluded: chain B residue 347 ARG Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 477 ARG Chi-restraints excluded: chain B residue 523 VAL Chi-restraints excluded: chain B residue 643 LYS Chi-restraints excluded: chain B residue 645 ILE Chi-restraints excluded: chain B residue 667 GLN Chi-restraints excluded: chain B residue 782 VAL Chi-restraints excluded: chain B residue 789 THR Chi-restraints excluded: chain B residue 810 VAL Chi-restraints excluded: chain B residue 820 GLU 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 998 ILE Chi-restraints excluded: chain B residue 1013 ASN Chi-restraints excluded: chain B residue 1020 ASP 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 105 ASP 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 316 THR Chi-restraints excluded: chain F residue 340 THR Chi-restraints excluded: chain F residue 341 SER Chi-restraints excluded: chain F residue 372 MET 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 596 ASP Chi-restraints excluded: chain F residue 624 ASP Chi-restraints excluded: chain F residue 637 MET Chi-restraints excluded: chain F residue 664 VAL Chi-restraints excluded: chain F residue 757 THR Chi-restraints excluded: chain F residue 769 VAL Chi-restraints excluded: chain F residue 777 LYS Chi-restraints excluded: chain F residue 853 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 952 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 J residue 73 THR Chi-restraints excluded: chain J residue 85 GLN Chi-restraints excluded: chain J residue 144 ARG Chi-restraints excluded: chain J residue 152 VAL 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 361 ILE Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain J residue 594 LEU Chi-restraints excluded: chain J residue 669 ASP Chi-restraints excluded: chain J residue 746 ILE Chi-restraints excluded: chain J residue 763 SER Chi-restraints excluded: chain J residue 782 VAL Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 845 ARG Chi-restraints excluded: chain J residue 867 LEU Chi-restraints excluded: chain J residue 958 VAL Chi-restraints excluded: chain J residue 994 GLN 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 270 ASP Chi-restraints excluded: chain N residue 274 ARG Chi-restraints excluded: chain N residue 317 LEU Chi-restraints excluded: chain N residue 340 THR 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 582 LEU Chi-restraints excluded: chain N residue 584 ASP 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 654 ASP 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 667 GLN Chi-restraints excluded: chain N residue 732 ASN Chi-restraints excluded: chain N residue 736 CYS Chi-restraints excluded: chain N residue 782 VAL Chi-restraints excluded: chain N residue 820 GLU Chi-restraints excluded: chain N residue 872 LEU 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=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 656 optimal weight: 0.9990 chunk 447 optimal weight: 1.9990 chunk 11 optimal weight: 0.5980 chunk 587 optimal weight: 0.8980 chunk 325 optimal weight: 0.9980 chunk 673 optimal weight: 2.9990 chunk 545 optimal weight: 1.9990 chunk 0 optimal weight: 3.9990 chunk 402 optimal weight: 9.9990 chunk 707 optimal weight: 3.9990 chunk 199 optimal weight: 0.8980 overall best weight: 0.8782 ------------------------------------------------------------------------------- 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 344 ASN ** A 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 579 ASN A 615 HIS ** A 800 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 20 GLN ** E 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 288 GLN ** E 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 489 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 559 GLN ** E 878 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 47 ASN M 64 ASN ** M 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 198 ASN ** M 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 579 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 357 HIS I 64 ASN ** I 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 615 HIS ** I1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 486 GLN B 507 GLN B 522 GLN B 612 HIS B 732 ASN B 832 GLN B 863 ASN B 888 GLN B 916 GLN B 929 GLN ** B1013 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 603 GLN F 612 HIS F 754 ASN F 840 ASN ** F 842 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 962 HIS F1019 GLN F1075 ASN ** J 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 433 ASN ** J 491 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 544 ASN ** J 667 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 732 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 ** 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: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6526 moved from start: 0.3899 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= 0.299 Angle : 0.617 14.071 91140 Z= 0.311 Chirality : 0.044 0.290 10172 Planarity : 0.005 0.106 11688 Dihedral : 6.264 128.560 9068 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 13.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.11 % Favored : 96.89 % Rotamer: Outliers : 5.15 % Allowed : 24.60 % Favored : 70.25 % 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: 0.04 (0.09), residues: 8108 helix: 0.56 (0.08), residues: 4120 sheet: -1.21 (0.29), residues: 248 loop : -0.38 (0.10), residues: 3740 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP N 924 HIS 0.012 0.001 HIS B 51 PHE 0.029 0.002 PHE J 803 TYR 0.030 0.002 TYR N 900 ARG 0.016 0.001 ARG I 248 *********************** 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 2014 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 373 poor density : 1641 time to evaluate : 5.534 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: A 64 ASN cc_start: 0.8032 (m110) cc_final: 0.7753 (p0) REVERT: A 76 GLU cc_start: 0.7502 (OUTLIER) cc_final: 0.7276 (mt-10) REVERT: A 189 LYS cc_start: 0.7927 (OUTLIER) cc_final: 0.7705 (pttm) REVERT: A 282 GLU cc_start: 0.7474 (mm-30) cc_final: 0.6835 (mm-30) REVERT: A 286 LYS cc_start: 0.7985 (mttp) cc_final: 0.7471 (mttt) REVERT: A 322 GLU cc_start: 0.6929 (OUTLIER) cc_final: 0.6693 (pt0) REVERT: A 352 LYS cc_start: 0.7849 (tppp) cc_final: 0.7582 (tppp) REVERT: A 413 MET cc_start: 0.8815 (mtm) cc_final: 0.8587 (mtm) REVERT: A 415 GLU cc_start: 0.7830 (mp0) cc_final: 0.7423 (mp0) REVERT: A 417 PHE cc_start: 0.8379 (m-80) cc_final: 0.8123 (m-80) REVERT: A 460 ILE cc_start: 0.7968 (mt) cc_final: 0.7745 (mt) REVERT: A 477 ARG cc_start: 0.7602 (mtm180) cc_final: 0.7398 (mtm110) REVERT: A 481 HIS cc_start: 0.8078 (m-70) cc_final: 0.7634 (m-70) REVERT: A 514 ARG cc_start: 0.8097 (mmm-85) cc_final: 0.7843 (mtt90) REVERT: A 873 TYR cc_start: 0.6501 (t80) cc_final: 0.6179 (t80) REVERT: A 878 GLN cc_start: 0.7443 (tm-30) cc_final: 0.7117 (tm130) REVERT: A 914 GLU cc_start: 0.5745 (OUTLIER) cc_final: 0.5502 (pm20) REVERT: E 10 ARG cc_start: 0.7608 (mtp-110) cc_final: 0.7212 (mtp-110) REVERT: E 67 ARG cc_start: 0.7486 (mtt-85) cc_final: 0.7112 (mtm-85) REVERT: E 93 ILE cc_start: 0.8761 (OUTLIER) cc_final: 0.8521 (mt) REVERT: E 254 GLU cc_start: 0.7818 (tt0) cc_final: 0.7041 (tt0) REVERT: E 277 GLU cc_start: 0.7617 (tp30) cc_final: 0.7294 (tp30) REVERT: E 368 LEU cc_start: 0.8111 (OUTLIER) cc_final: 0.7890 (mt) REVERT: E 518 PHE cc_start: 0.8140 (m-80) cc_final: 0.7751 (m-80) REVERT: E 546 ASP cc_start: 0.7335 (m-30) cc_final: 0.7062 (m-30) REVERT: E 1187 LEU cc_start: 0.6386 (OUTLIER) cc_final: 0.6173 (mp) REVERT: G 374 THR cc_start: 0.2685 (OUTLIER) cc_final: 0.2284 (t) REVERT: M 68 ASP cc_start: 0.7712 (OUTLIER) cc_final: 0.7316 (t0) REVERT: M 70 ASP cc_start: 0.7859 (m-30) cc_final: 0.7649 (m-30) REVERT: M 85 MET cc_start: 0.8420 (mmm) cc_final: 0.7010 (mmm) REVERT: M 133 LEU cc_start: 0.7785 (tp) cc_final: 0.7322 (tp) REVERT: M 195 SER cc_start: 0.7810 (p) cc_final: 0.7571 (p) REVERT: M 233 ASP cc_start: 0.7561 (OUTLIER) cc_final: 0.7333 (p0) REVERT: M 312 TYR cc_start: 0.7284 (m-10) cc_final: 0.7015 (m-10) REVERT: M 358 VAL cc_start: 0.5558 (m) cc_final: 0.4611 (t) REVERT: M 477 ARG cc_start: 0.6745 (ptt180) cc_final: 0.6312 (ptm-80) REVERT: M 481 HIS cc_start: 0.7618 (m-70) cc_final: 0.6999 (m90) REVERT: M 512 ASP cc_start: 0.6854 (t0) cc_final: 0.6586 (t0) REVERT: M 598 ARG cc_start: 0.6351 (mmm-85) cc_final: 0.6117 (tmm-80) REVERT: M 603 LYS cc_start: 0.8041 (OUTLIER) cc_final: 0.7816 (mppt) REVERT: M 888 MET cc_start: 0.5034 (tpp) cc_final: 0.4493 (tpt) REVERT: M 1200 MET cc_start: 0.5512 (OUTLIER) cc_final: 0.5249 (mmm) REVERT: I 39 GLN cc_start: 0.7763 (mp10) cc_final: 0.7423 (mp10) REVERT: I 57 LEU cc_start: 0.8576 (OUTLIER) cc_final: 0.8361 (tp) REVERT: I 85 MET cc_start: 0.8249 (mmm) cc_final: 0.8008 (mmt) REVERT: I 86 ARG cc_start: 0.7635 (mmm160) cc_final: 0.7148 (mtp-110) REVERT: I 98 LYS cc_start: 0.8374 (OUTLIER) cc_final: 0.8069 (mmtt) REVERT: I 113 HIS cc_start: 0.8022 (m90) cc_final: 0.7729 (m90) REVERT: I 162 VAL cc_start: 0.7665 (t) cc_final: 0.7427 (t) REVERT: I 234 GLU cc_start: 0.7469 (mp0) cc_final: 0.6776 (mp0) REVERT: I 238 CYS cc_start: 0.7208 (m) cc_final: 0.6916 (m) REVERT: I 239 GLN cc_start: 0.7467 (tp40) cc_final: 0.7083 (tp-100) REVERT: I 318 LEU cc_start: 0.8019 (mm) cc_final: 0.7733 (mp) REVERT: I 331 PHE cc_start: 0.8072 (m-80) cc_final: 0.7430 (m-80) REVERT: I 347 GLN cc_start: 0.7655 (tm-30) cc_final: 0.7244 (tm-30) REVERT: I 352 LYS cc_start: 0.7190 (tptp) cc_final: 0.6976 (tptp) REVERT: I 378 ASP cc_start: 0.6765 (p0) cc_final: 0.6365 (p0) REVERT: B 54 ARG cc_start: 0.7460 (OUTLIER) cc_final: 0.7096 (mtp85) REVERT: B 62 LEU cc_start: 0.8481 (tp) cc_final: 0.8261 (tm) REVERT: B 122 MET cc_start: 0.8018 (mmm) cc_final: 0.6747 (mmm) REVERT: B 141 GLN cc_start: 0.7605 (mm-40) cc_final: 0.7310 (mm110) REVERT: B 142 ASP cc_start: 0.7672 (t0) cc_final: 0.7235 (t70) REVERT: B 160 GLU cc_start: 0.7529 (mt-10) cc_final: 0.7230 (mt-10) REVERT: B 165 GLU cc_start: 0.7500 (mp0) cc_final: 0.7114 (mp0) REVERT: B 172 ILE cc_start: 0.8057 (OUTLIER) cc_final: 0.7815 (pp) REVERT: B 222 GLU cc_start: 0.7823 (mt-10) cc_final: 0.7463 (mt-10) REVERT: B 241 LEU cc_start: 0.8273 (OUTLIER) cc_final: 0.7986 (tp) REVERT: B 334 LEU cc_start: 0.8629 (OUTLIER) cc_final: 0.8353 (mp) REVERT: B 349 TYR cc_start: 0.7091 (m-10) cc_final: 0.6583 (m-10) REVERT: B 351 LYS cc_start: 0.8002 (mtmt) cc_final: 0.7490 (mtmt) REVERT: B 357 LEU cc_start: 0.7967 (mt) cc_final: 0.7686 (mp) REVERT: B 359 ASP cc_start: 0.7212 (t0) cc_final: 0.6956 (t0) REVERT: B 379 ARG cc_start: 0.7788 (mtm-85) cc_final: 0.7498 (mtt-85) REVERT: B 439 LYS cc_start: 0.7210 (mmpt) cc_final: 0.6632 (mmtm) REVERT: B 462 LYS cc_start: 0.8211 (ttpt) cc_final: 0.7826 (ttpp) REVERT: B 463 ASP cc_start: 0.7733 (m-30) cc_final: 0.7390 (m-30) REVERT: B 465 ASP cc_start: 0.7554 (t0) cc_final: 0.7010 (t0) REVERT: B 477 ARG cc_start: 0.7679 (OUTLIER) cc_final: 0.7418 (mtm-85) REVERT: B 508 VAL cc_start: 0.7478 (p) cc_final: 0.7218 (t) REVERT: B 513 TYR cc_start: 0.8263 (m-80) cc_final: 0.7713 (m-80) REVERT: B 527 GLN cc_start: 0.7876 (mt0) cc_final: 0.7669 (mt0) REVERT: B 571 LYS cc_start: 0.7736 (mttp) cc_final: 0.7369 (mttp) REVERT: B 596 ASP cc_start: 0.7462 (m-30) cc_final: 0.7258 (m-30) REVERT: B 718 GLU cc_start: 0.7701 (pt0) cc_final: 0.7049 (pp20) REVERT: B 742 ILE cc_start: 0.8486 (mt) cc_final: 0.8276 (mp) REVERT: B 777 LYS cc_start: 0.8146 (mtmm) cc_final: 0.7820 (mtpp) REVERT: B 780 LEU cc_start: 0.8050 (tp) cc_final: 0.7765 (tt) REVERT: B 788 PHE cc_start: 0.8089 (m-10) cc_final: 0.7515 (m-80) REVERT: B 789 THR cc_start: 0.8295 (OUTLIER) cc_final: 0.7884 (p) REVERT: B 803 PHE cc_start: 0.8120 (m-80) cc_final: 0.7376 (m-80) REVERT: B 820 GLU cc_start: 0.7437 (OUTLIER) cc_final: 0.6972 (tp30) REVERT: B 821 VAL cc_start: 0.8703 (t) cc_final: 0.8378 (p) REVERT: B 837 TYR cc_start: 0.8030 (m-80) cc_final: 0.7215 (m-80) REVERT: B 838 LYS cc_start: 0.7862 (mtpt) cc_final: 0.7596 (mtpp) REVERT: B 884 GLU cc_start: 0.7334 (mt-10) cc_final: 0.7047 (mt-10) REVERT: B 900 TYR cc_start: 0.7594 (m-80) cc_final: 0.6507 (m-80) REVERT: B 913 ASP cc_start: 0.7154 (m-30) cc_final: 0.6831 (m-30) REVERT: B 915 LEU cc_start: 0.7674 (OUTLIER) cc_final: 0.7455 (mt) REVERT: B 923 CYS cc_start: 0.6687 (m) cc_final: 0.6453 (p) REVERT: B 925 LEU cc_start: 0.7725 (tp) cc_final: 0.7479 (tm) REVERT: B 939 THR cc_start: 0.8202 (OUTLIER) cc_final: 0.7996 (m) REVERT: B 971 ASP cc_start: 0.7453 (m-30) cc_final: 0.7091 (m-30) REVERT: B 1004 MET cc_start: 0.8130 (mmm) cc_final: 0.7882 (mmt) REVERT: B 1020 ASP cc_start: 0.7708 (OUTLIER) cc_final: 0.7504 (p0) REVERT: B 1021 LYS cc_start: 0.7890 (mtmt) cc_final: 0.7659 (mtpt) REVERT: B 1029 LYS cc_start: 0.7692 (tttt) cc_final: 0.7467 (tttt) REVERT: B 1030 GLU cc_start: 0.7256 (tt0) cc_final: 0.6978 (tt0) REVERT: B 1051 MET cc_start: 0.7599 (mtp) cc_final: 0.7288 (mtm) REVERT: B 1063 ARG cc_start: 0.7323 (tpp80) cc_final: 0.7009 (tpp80) REVERT: B 1081 GLU cc_start: 0.7215 (tt0) cc_final: 0.6671 (tt0) REVERT: F 81 LYS cc_start: 0.8137 (ttmt) cc_final: 0.7761 (ttpp) REVERT: F 138 GLN cc_start: 0.7339 (mt0) cc_final: 0.7113 (mt0) REVERT: F 142 ASP cc_start: 0.6978 (t0) cc_final: 0.6466 (t0) REVERT: F 152 VAL cc_start: 0.8350 (t) cc_final: 0.8016 (m) REVERT: F 159 ASP cc_start: 0.7283 (p0) cc_final: 0.6887 (p0) REVERT: F 161 LEU cc_start: 0.8045 (tp) cc_final: 0.7711 (tt) REVERT: F 162 LEU cc_start: 0.7604 (mt) cc_final: 0.7399 (mp) REVERT: F 165 GLU cc_start: 0.7442 (mt-10) cc_final: 0.6881 (mp0) REVERT: F 166 GLU cc_start: 0.7470 (mt-10) cc_final: 0.7165 (mt-10) REVERT: F 282 LEU cc_start: 0.7730 (tp) cc_final: 0.7429 (tt) REVERT: F 310 GLU cc_start: 0.7167 (mt-10) cc_final: 0.6799 (mt-10) REVERT: F 327 LYS cc_start: 0.8028 (ttmt) cc_final: 0.7675 (ttpt) REVERT: F 338 TYR cc_start: 0.7516 (t80) cc_final: 0.7184 (t80) REVERT: F 343 GLU cc_start: 0.7324 (tt0) cc_final: 0.7103 (tt0) REVERT: F 372 MET cc_start: 0.8156 (OUTLIER) cc_final: 0.7745 (mmm) REVERT: F 375 ASP cc_start: 0.7156 (t70) cc_final: 0.6867 (t0) REVERT: F 411 TYR cc_start: 0.8266 (p90) cc_final: 0.7983 (p90) REVERT: F 423 ASN cc_start: 0.7583 (t0) cc_final: 0.6933 (t0) REVERT: F 428 LYS cc_start: 0.8320 (tttt) cc_final: 0.7767 (ttpp) REVERT: F 433 ASN cc_start: 0.7453 (OUTLIER) cc_final: 0.7124 (p0) REVERT: F 437 ASP cc_start: 0.7156 (m-30) cc_final: 0.6939 (m-30) REVERT: F 439 LYS cc_start: 0.7077 (OUTLIER) cc_final: 0.6773 (mmtp) REVERT: F 440 LEU cc_start: 0.8459 (OUTLIER) cc_final: 0.8210 (mp) REVERT: F 473 LEU cc_start: 0.8089 (OUTLIER) cc_final: 0.7715 (tm) REVERT: F 491 ASN cc_start: 0.7977 (t0) cc_final: 0.7246 (t0) REVERT: F 564 LYS cc_start: 0.8518 (mtmt) cc_final: 0.8230 (mtpt) REVERT: F 584 ASP cc_start: 0.7041 (t0) cc_final: 0.6598 (t0) REVERT: F 587 MET cc_start: 0.7958 (mtm) cc_final: 0.7683 (mtp) REVERT: F 667 GLN cc_start: 0.7226 (mm-40) cc_final: 0.6977 (tt0) REVERT: F 684 SER cc_start: 0.8358 (p) cc_final: 0.7996 (m) REVERT: F 687 GLU cc_start: 0.6788 (tt0) cc_final: 0.6386 (tt0) REVERT: F 730 LYS cc_start: 0.8427 (mttm) cc_final: 0.8201 (mtmt) REVERT: F 767 GLU cc_start: 0.7452 (mm-30) cc_final: 0.7061 (mm-30) REVERT: F 790 GLN cc_start: 0.8018 (mt0) cc_final: 0.7405 (mt0) REVERT: F 835 ILE cc_start: 0.7793 (tt) cc_final: 0.7478 (tt) REVERT: F 845 ARG cc_start: 0.7340 (ttp-110) cc_final: 0.6993 (ttp80) REVERT: F 846 GLU cc_start: 0.7223 (mm-30) cc_final: 0.6620 (mm-30) REVERT: F 864 ASN cc_start: 0.7859 (m-40) cc_final: 0.7317 (t0) REVERT: F 866 GLU cc_start: 0.7009 (pm20) cc_final: 0.6199 (pm20) REVERT: F 881 HIS cc_start: 0.7812 (t70) cc_final: 0.7293 (t70) REVERT: F 883 MET cc_start: 0.7635 (mtt) cc_final: 0.7246 (mtm) REVERT: F 885 TYR cc_start: 0.7440 (t80) cc_final: 0.6744 (t80) REVERT: F 898 ASP cc_start: 0.7514 (t0) cc_final: 0.6905 (t0) REVERT: F 900 TYR cc_start: 0.7948 (m-80) cc_final: 0.7000 (m-80) REVERT: F 914 ILE cc_start: 0.7669 (pt) cc_final: 0.7365 (mt) REVERT: F 952 THR cc_start: 0.7649 (t) cc_final: 0.7397 (p) REVERT: F 961 LYS cc_start: 0.7455 (OUTLIER) cc_final: 0.7097 (mmmt) REVERT: F 975 TYR cc_start: 0.7624 (m-80) cc_final: 0.7364 (m-80) REVERT: F 992 GLN cc_start: 0.7678 (OUTLIER) cc_final: 0.7064 (mp10) REVERT: F 994 GLN cc_start: 0.7848 (pt0) cc_final: 0.7458 (mt0) REVERT: F 1007 SER cc_start: 0.7418 (t) cc_final: 0.7129 (t) REVERT: F 1011 GLU cc_start: 0.7251 (tt0) cc_final: 0.7037 (tt0) REVERT: F 1063 ARG cc_start: 0.7306 (mmm-85) cc_final: 0.7035 (mmm-85) REVERT: F 1092 ILE cc_start: 0.6611 (OUTLIER) cc_final: 0.6372 (pp) REVERT: J 65 SER cc_start: 0.8279 (t) cc_final: 0.7707 (p) REVERT: J 73 THR cc_start: 0.8418 (OUTLIER) cc_final: 0.8159 (m) REVERT: J 74 LYS cc_start: 0.8203 (mmtp) cc_final: 0.7831 (mmmt) REVERT: J 80 GLN cc_start: 0.7603 (mt0) cc_final: 0.6967 (mm-40) REVERT: J 81 LYS cc_start: 0.7732 (ttmt) cc_final: 0.7503 (ttmm) REVERT: J 85 GLN cc_start: 0.7411 (OUTLIER) cc_final: 0.7105 (tt0) REVERT: J 122 MET cc_start: 0.8210 (mmm) cc_final: 0.8008 (mmm) REVERT: J 165 GLU cc_start: 0.7766 (mp0) cc_final: 0.7449 (mp0) REVERT: J 223 ARG cc_start: 0.7995 (mmt90) cc_final: 0.7554 (mtt-85) REVERT: J 229 ASN cc_start: 0.7929 (m110) cc_final: 0.7632 (m110) REVERT: J 241 LEU cc_start: 0.8443 (mt) cc_final: 0.8194 (mm) REVERT: J 309 ASP cc_start: 0.7153 (t0) cc_final: 0.6917 (t0) REVERT: J 339 ARG cc_start: 0.7587 (mmt-90) cc_final: 0.7296 (mmm-85) REVERT: J 343 GLU cc_start: 0.6920 (tt0) cc_final: 0.6662 (tt0) REVERT: J 344 ASP cc_start: 0.7429 (t70) cc_final: 0.6948 (t0) REVERT: J 349 TYR cc_start: 0.7336 (m-10) cc_final: 0.6856 (m-10) REVERT: J 351 LYS cc_start: 0.8207 (mtmt) cc_final: 0.7763 (mtmm) REVERT: J 361 ILE cc_start: 0.7682 (OUTLIER) cc_final: 0.7425 (pt) REVERT: J 372 MET cc_start: 0.8054 (mmm) cc_final: 0.7794 (mmp) REVERT: J 383 LYS cc_start: 0.7919 (mtpp) cc_final: 0.7543 (mtpp) REVERT: J 388 TYR cc_start: 0.8274 (m-80) cc_final: 0.7954 (m-80) REVERT: J 391 LEU cc_start: 0.8385 (mt) cc_final: 0.8067 (mp) REVERT: J 396 LEU cc_start: 0.7706 (tt) cc_final: 0.7380 (tt) REVERT: J 406 VAL cc_start: 0.8177 (t) cc_final: 0.7939 (p) REVERT: J 411 TYR cc_start: 0.7904 (p90) cc_final: 0.7543 (p90) REVERT: J 428 LYS cc_start: 0.8073 (tttt) cc_final: 0.7703 (ttmm) REVERT: J 456 ASP cc_start: 0.7146 (m-30) cc_final: 0.6782 (m-30) REVERT: J 460 SER cc_start: 0.8104 (t) cc_final: 0.7736 (p) REVERT: J 462 LYS cc_start: 0.7591 (ttpt) cc_final: 0.7349 (ttpt) REVERT: J 474 LYS cc_start: 0.7433 (ptmm) cc_final: 0.6916 (ptmm) REVERT: J 475 ASP cc_start: 0.7522 (m-30) cc_final: 0.6662 (m-30) REVERT: J 491 ASN cc_start: 0.7671 (t0) cc_final: 0.7173 (t0) REVERT: J 502 GLU cc_start: 0.7425 (tt0) cc_final: 0.7018 (tt0) REVERT: J 555 ARG cc_start: 0.7172 (mtp180) cc_final: 0.6913 (mtp180) REVERT: J 582 LEU cc_start: 0.8437 (mp) cc_final: 0.8217 (mm) REVERT: J 603 GLN cc_start: 0.7617 (mt0) cc_final: 0.7220 (mt0) REVERT: J 614 ARG cc_start: 0.7892 (mtt-85) cc_final: 0.7554 (mtt-85) REVERT: J 635 LEU cc_start: 0.7215 (mm) cc_final: 0.6927 (mm) REVERT: J 669 ASP cc_start: 0.6868 (OUTLIER) cc_final: 0.6510 (t0) REVERT: J 740 GLN cc_start: 0.8136 (mt0) cc_final: 0.7787 (mt0) REVERT: J 767 GLU cc_start: 0.7237 (mm-30) cc_final: 0.6964 (mm-30) REVERT: J 768 ARG cc_start: 0.7761 (ttm110) cc_final: 0.7401 (ttm110) REVERT: J 772 ARG cc_start: 0.8096 (tpp80) cc_final: 0.7747 (mtm-85) REVERT: J 830 VAL cc_start: 0.8216 (t) cc_final: 0.7953 (p) REVERT: J 836 TYR cc_start: 0.7972 (m-80) cc_final: 0.7484 (m-80) REVERT: J 843 ASP cc_start: 0.7389 (t0) cc_final: 0.7099 (t0) REVERT: J 913 ASP cc_start: 0.7039 (m-30) cc_final: 0.6646 (m-30) REVERT: J 916 GLN cc_start: 0.8277 (mm110) cc_final: 0.7978 (mm-40) REVERT: J 922 ARG cc_start: 0.7465 (OUTLIER) cc_final: 0.7186 (mtp85) REVERT: J 923 CYS cc_start: 0.6641 (m) cc_final: 0.6384 (m) REVERT: J 925 LEU cc_start: 0.8242 (tt) cc_final: 0.7982 (tm) REVERT: J 958 VAL cc_start: 0.8174 (OUTLIER) cc_final: 0.7850 (p) REVERT: J 970 SER cc_start: 0.8427 (m) cc_final: 0.8129 (m) REVERT: J 974 MET cc_start: 0.7013 (ttm) cc_final: 0.6765 (ttm) REVERT: J 1001 GLU cc_start: 0.6802 (mt-10) cc_final: 0.6439 (mm-30) REVERT: J 1021 LYS cc_start: 0.8091 (mttt) cc_final: 0.7725 (mtmm) REVERT: J 1050 ASP cc_start: 0.7321 (t0) cc_final: 0.7029 (t70) REVERT: J 1051 MET cc_start: 0.7334 (mtp) cc_final: 0.6928 (ttm) REVERT: J 1052 THR cc_start: 0.7806 (p) cc_final: 0.7455 (p) REVERT: J 1071 LYS cc_start: 0.7760 (mttt) cc_final: 0.7303 (mtpm) REVERT: J 1079 GLU cc_start: 0.7190 (tt0) cc_final: 0.6969 (tt0) REVERT: J 1081 GLU cc_start: 0.7307 (tt0) cc_final: 0.6816 (tm-30) REVERT: J 1082 VAL cc_start: 0.8041 (m) cc_final: 0.6960 (m) REVERT: N 74 LYS cc_start: 0.8353 (mmpt) cc_final: 0.8112 (mmmt) REVERT: N 81 LYS cc_start: 0.7892 (ttmt) cc_final: 0.7448 (mtmm) REVERT: N 105 ASP cc_start: 0.7071 (m-30) cc_final: 0.6596 (m-30) REVERT: N 140 LYS cc_start: 0.7767 (OUTLIER) cc_final: 0.7565 (ttpt) REVERT: N 142 ASP cc_start: 0.7251 (t0) cc_final: 0.6985 (t0) REVERT: N 157 THR cc_start: 0.7905 (p) cc_final: 0.7402 (t) REVERT: N 163 SER cc_start: 0.7573 (p) cc_final: 0.7289 (p) REVERT: N 165 GLU cc_start: 0.7109 (mp0) cc_final: 0.6852 (mp0) REVERT: N 222 GLU cc_start: 0.7250 (mt-10) cc_final: 0.6918 (mt-10) REVERT: N 274 ARG cc_start: 0.7104 (OUTLIER) cc_final: 0.6848 (mmt90) REVERT: N 310 GLU cc_start: 0.6978 (mt-10) cc_final: 0.6713 (mp0) REVERT: N 315 GLN cc_start: 0.7875 (tt0) cc_final: 0.7534 (mt0) REVERT: N 317 LEU cc_start: 0.8022 (OUTLIER) cc_final: 0.7684 (tp) REVERT: N 318 ASP cc_start: 0.6968 (m-30) cc_final: 0.6694 (m-30) REVERT: N 331 LYS cc_start: 0.8459 (mttt) cc_final: 0.8206 (mttp) REVERT: N 344 ASP cc_start: 0.7859 (t70) cc_final: 0.7440 (t0) REVERT: N 355 ILE cc_start: 0.8426 (mm) cc_final: 0.8074 (mt) REVERT: N 381 ASN cc_start: 0.7941 (m-40) cc_final: 0.7710 (m110) REVERT: N 423 ASN cc_start: 0.7170 (t0) cc_final: 0.6451 (p0) REVERT: N 427 GLN cc_start: 0.8263 (mm110) cc_final: 0.8039 (mm110) REVERT: N 428 LYS cc_start: 0.8190 (tttt) cc_final: 0.7806 (ttpp) REVERT: N 436 ARG cc_start: 0.7202 (mtp85) cc_final: 0.6963 (mtp180) REVERT: N 462 LYS cc_start: 0.7889 (ttpt) cc_final: 0.7548 (ttpt) REVERT: N 597 ASP cc_start: 0.7090 (m-30) cc_final: 0.6838 (t0) REVERT: N 635 LEU cc_start: 0.8260 (OUTLIER) cc_final: 0.7819 (mm) REVERT: N 637 MET cc_start: 0.7837 (tmm) cc_final: 0.7550 (tmt) REVERT: N 667 GLN cc_start: 0.7182 (OUTLIER) cc_final: 0.6943 (mm-40) REVERT: N 682 PHE cc_start: 0.8174 (m-80) cc_final: 0.7601 (m-80) REVERT: N 729 GLN cc_start: 0.8658 (tp40) cc_final: 0.8148 (tp40) REVERT: N 732 ASN cc_start: 0.8130 (OUTLIER) cc_final: 0.7804 (m110) REVERT: N 736 CYS cc_start: 0.8169 (OUTLIER) cc_final: 0.7163 (p) REVERT: N 740 GLN cc_start: 0.7982 (mt0) cc_final: 0.7407 (mt0) REVERT: N 757 THR cc_start: 0.8750 (t) cc_final: 0.8464 (p) REVERT: N 772 ARG cc_start: 0.7820 (mtp180) cc_final: 0.7511 (mtp85) REVERT: N 776 GLN cc_start: 0.8332 (mt0) cc_final: 0.7991 (mt0) REVERT: N 789 THR cc_start: 0.7958 (OUTLIER) cc_final: 0.7469 (p) REVERT: N 791 LYS cc_start: 0.7956 (mmtp) cc_final: 0.7378 (mmtp) REVERT: N 818 GLU cc_start: 0.7195 (mp0) cc_final: 0.6559 (mp0) REVERT: N 820 GLU cc_start: 0.7282 (OUTLIER) cc_final: 0.6982 (mm-30) REVERT: N 845 ARG cc_start: 0.7257 (ttp80) cc_final: 0.7036 (ttp80) REVERT: N 846 GLU cc_start: 0.6977 (mm-30) cc_final: 0.6486 (mm-30) REVERT: N 885 TYR cc_start: 0.7855 (t80) cc_final: 0.7087 (t80) REVERT: N 886 GLU cc_start: 0.7303 (tp30) cc_final: 0.6787 (tp30) REVERT: N 898 ASP cc_start: 0.6890 (t70) cc_final: 0.6214 (t70) REVERT: N 900 TYR cc_start: 0.7632 (m-80) cc_final: 0.7416 (m-10) REVERT: N 901 GLN cc_start: 0.7557 (mt0) cc_final: 0.7223 (mt0) REVERT: N 913 ASP cc_start: 0.7306 (m-30) cc_final: 0.7016 (m-30) REVERT: N 930 ILE cc_start: 0.7893 (mt) cc_final: 0.7595 (mm) REVERT: N 950 GLU cc_start: 0.7589 (mm-30) cc_final: 0.7168 (mt-10) REVERT: N 951 ARG cc_start: 0.7770 (OUTLIER) cc_final: 0.6815 (mtm110) REVERT: N 981 LEU cc_start: 0.7935 (mt) cc_final: 0.7682 (mp) REVERT: N 985 ASP cc_start: 0.7620 (m-30) cc_final: 0.7349 (t0) REVERT: N 991 ASP cc_start: 0.7231 (t70) cc_final: 0.6601 (t70) REVERT: N 992 GLN cc_start: 0.7625 (mm-40) cc_final: 0.7367 (mp10) REVERT: N 1004 MET cc_start: 0.7997 (tpp) cc_final: 0.7745 (mmm) REVERT: N 1007 SER cc_start: 0.8157 (m) cc_final: 0.7906 (p) REVERT: N 1017 GLU cc_start: 0.7008 (tt0) cc_final: 0.6630 (tm-30) REVERT: N 1034 GLU cc_start: 0.7195 (tt0) cc_final: 0.6954 (tt0) REVERT: N 1038 ASP cc_start: 0.7337 (m-30) cc_final: 0.7020 (m-30) REVERT: N 1039 GLN cc_start: 0.7328 (mm-40) cc_final: 0.6942 (mm-40) REVERT: N 1066 CYS cc_start: 0.7568 (m) cc_final: 0.7184 (t) REVERT: N 1081 GLU cc_start: 0.7296 (tt0) cc_final: 0.6911 (tm-30) REVERT: N 1083 LYS cc_start: 0.7668 (mmtm) cc_final: 0.6510 (mmtm) outliers start: 373 outliers final: 186 residues processed: 1833 average time/residue: 1.4695 time to fit residues: 3491.7672 Evaluate side-chains 1839 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 234 poor density : 1605 time to evaluate : 5.432 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 GLU 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 322 GLU Chi-restraints excluded: chain A residue 330 LEU Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 380 VAL Chi-restraints excluded: chain A residue 423 ILE Chi-restraints excluded: chain A residue 440 VAL Chi-restraints excluded: chain A residue 448 THR Chi-restraints excluded: chain A residue 464 THR Chi-restraints excluded: chain A residue 516 THR Chi-restraints excluded: chain A residue 547 LEU 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 877 THR Chi-restraints excluded: chain A residue 914 GLU Chi-restraints excluded: chain A residue 1067 VAL Chi-restraints excluded: chain A residue 1145 ILE Chi-restraints excluded: chain A residue 1163 LEU Chi-restraints excluded: chain A residue 1200 MET 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 38 ASP Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 233 ASP Chi-restraints excluded: chain E residue 276 VAL Chi-restraints excluded: chain E residue 309 ASN Chi-restraints excluded: chain E residue 330 LEU Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 380 VAL Chi-restraints excluded: chain E residue 386 ASN 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 490 ASN Chi-restraints excluded: chain E residue 540 VAL Chi-restraints excluded: chain E residue 568 HIS 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 926 VAL Chi-restraints excluded: chain E residue 1057 ARG Chi-restraints excluded: chain E residue 1101 THR 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 1175 MET 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 36 SER 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 233 ASP Chi-restraints excluded: chain M residue 244 SER Chi-restraints excluded: chain M residue 309 ASN Chi-restraints excluded: chain M residue 352 LYS Chi-restraints excluded: chain M residue 364 ASN Chi-restraints excluded: chain M residue 380 VAL Chi-restraints excluded: chain M residue 423 ILE Chi-restraints excluded: chain M residue 433 VAL Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain M residue 493 LYS Chi-restraints excluded: chain M residue 568 HIS Chi-restraints excluded: chain M residue 603 LYS Chi-restraints excluded: chain M residue 620 ASP Chi-restraints excluded: chain M residue 789 MET Chi-restraints excluded: chain M residue 920 ILE Chi-restraints excluded: chain M residue 1200 MET Chi-restraints excluded: chain I residue 24 CYS Chi-restraints excluded: chain I residue 57 LEU Chi-restraints excluded: chain I residue 98 LYS Chi-restraints excluded: chain I residue 128 ASP Chi-restraints excluded: chain I residue 169 VAL Chi-restraints excluded: chain I residue 285 THR Chi-restraints excluded: chain I residue 330 LEU 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 452 LYS Chi-restraints excluded: chain I residue 463 GLU Chi-restraints excluded: chain I residue 492 MET Chi-restraints excluded: chain I residue 515 LYS 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 785 MET Chi-restraints excluded: chain I residue 832 ILE Chi-restraints excluded: chain I residue 920 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 43 GLU 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 161 LEU Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain B residue 227 TYR Chi-restraints excluded: chain B residue 241 LEU 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 347 ARG Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 400 THR Chi-restraints excluded: chain B residue 477 ARG Chi-restraints excluded: chain B residue 505 ARG Chi-restraints excluded: chain B residue 645 ILE Chi-restraints excluded: chain B residue 782 VAL Chi-restraints excluded: chain B residue 789 THR Chi-restraints excluded: chain B residue 810 VAL Chi-restraints excluded: chain B residue 820 GLU 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 1016 LEU Chi-restraints excluded: chain B residue 1020 ASP Chi-restraints excluded: chain B residue 1092 ILE Chi-restraints excluded: chain F residue 44 THR 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 105 ASP 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 316 THR Chi-restraints excluded: chain F residue 340 THR Chi-restraints excluded: chain F residue 341 SER Chi-restraints excluded: chain F residue 372 MET Chi-restraints excluded: chain F residue 393 THR Chi-restraints excluded: chain F residue 415 ASP Chi-restraints excluded: chain F residue 433 ASN Chi-restraints excluded: chain F residue 439 LYS 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 594 LEU Chi-restraints excluded: chain F residue 624 ASP Chi-restraints excluded: chain F residue 632 ASN Chi-restraints excluded: chain F residue 637 MET Chi-restraints excluded: chain F residue 664 VAL 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 930 ILE Chi-restraints excluded: chain F residue 939 THR Chi-restraints excluded: chain F residue 956 ILE Chi-restraints excluded: chain F residue 961 LYS 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 1092 ILE Chi-restraints excluded: chain J residue 73 THR Chi-restraints excluded: chain J residue 85 GLN Chi-restraints excluded: chain J residue 152 VAL Chi-restraints excluded: chain J residue 197 ASP 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 361 ILE Chi-restraints excluded: chain J residue 395 VAL Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain J residue 519 THR Chi-restraints excluded: chain J residue 583 SER Chi-restraints excluded: chain J residue 593 LEU Chi-restraints excluded: chain J residue 594 LEU Chi-restraints excluded: chain J residue 669 ASP Chi-restraints excluded: chain J residue 739 SER Chi-restraints excluded: chain J residue 746 ILE Chi-restraints excluded: chain J residue 763 SER Chi-restraints excluded: chain J residue 782 VAL Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 845 ARG Chi-restraints excluded: chain J residue 862 SER Chi-restraints excluded: chain J residue 922 ARG Chi-restraints excluded: chain J residue 958 VAL Chi-restraints excluded: chain J residue 1017 GLU 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 227 TYR Chi-restraints excluded: chain N residue 270 ASP Chi-restraints excluded: chain N residue 274 ARG Chi-restraints excluded: chain N residue 289 SER Chi-restraints excluded: chain N residue 317 LEU Chi-restraints excluded: chain N residue 340 THR 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 582 LEU Chi-restraints excluded: chain N residue 584 ASP 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 664 VAL Chi-restraints excluded: chain N residue 667 GLN Chi-restraints excluded: chain N residue 732 ASN Chi-restraints excluded: chain N residue 736 CYS Chi-restraints excluded: chain N residue 782 VAL Chi-restraints excluded: chain N residue 789 THR Chi-restraints excluded: chain N residue 820 GLU Chi-restraints excluded: chain N residue 821 VAL Chi-restraints excluded: chain N residue 872 LEU Chi-restraints excluded: chain N residue 897 LEU Chi-restraints excluded: chain N residue 951 ARG Chi-restraints excluded: chain N residue 969 LEU Chi-restraints excluded: chain N residue 977 MET Chi-restraints excluded: chain N residue 998 ILE Chi-restraints excluded: chain N residue 1015 GLU Chi-restraints excluded: chain N residue 1052 THR 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: 5.9990 chunk 710 optimal weight: 0.8980 chunk 155 optimal weight: 0.9990 chunk 463 optimal weight: 0.1980 chunk 194 optimal weight: 10.0000 chunk 789 optimal weight: 1.9990 chunk 655 optimal weight: 0.6980 chunk 365 optimal weight: 4.9990 chunk 65 optimal weight: 6.9990 chunk 261 optimal weight: 0.9990 chunk 414 optimal weight: 1.9990 overall best weight: 0.7584 ------------------------------------------------------------------------------- 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 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 948 ASN A 956 ASN ** A1159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 20 GLN ** E 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 236 GLN E 239 GLN ** E 489 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 559 GLN ** E1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 357 HIS ** M 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 166 GLN M 198 ASN M 489 ASN M 527 GLN ** M 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 579 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 590 GLN ** 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 198 ASN I 236 GLN ** I 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 527 GLN ** I 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1080 GLN K 357 HIS ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 612 HIS B 863 ASN B 888 GLN B 916 GLN B 966 GLN ** B1013 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1036 GLN B1056 ASN ** F 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 156 HIS ** F 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 532 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 612 HIS F 754 ASN F 840 ASN ** F 842 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 962 HIS ** J 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 433 ASN J 468 GLN ** J 491 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 544 ASN ** J 667 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 725 HIS J 926 ASN J 929 GLN J1085 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 389 GLN ** N 856 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 947 GLN N 966 GLN Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6524 moved from start: 0.4117 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 67284 Z= 0.268 Angle : 0.606 15.939 91140 Z= 0.304 Chirality : 0.043 0.291 10172 Planarity : 0.005 0.099 11688 Dihedral : 6.135 126.788 9064 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 13.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.22 % Favored : 96.78 % Rotamer: Outliers : 4.92 % Allowed : 25.21 % Favored : 69.87 % 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: 0.11 (0.09), residues: 8108 helix: 0.65 (0.08), residues: 4096 sheet: -1.38 (0.27), residues: 288 loop : -0.35 (0.10), residues: 3724 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP N 719 HIS 0.013 0.001 HIS B 51 PHE 0.033 0.002 PHE I 524 TYR 0.020 0.002 TYR I 301 ARG 0.017 0.001 ARG B 288 *********************** 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 2018 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 356 poor density : 1662 time to evaluate : 5.566 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: 0.7280 (mtp-110) cc_final: 0.7047 (mtp-110) REVERT: A 14 TYR cc_start: 0.8389 (m-80) cc_final: 0.8146 (m-80) REVERT: A 64 ASN cc_start: 0.8025 (m110) cc_final: 0.7755 (p0) REVERT: A 76 GLU cc_start: 0.7490 (OUTLIER) cc_final: 0.7270 (mt-10) REVERT: A 133 LEU cc_start: 0.8296 (OUTLIER) cc_final: 0.8044 (tp) REVERT: A 282 GLU cc_start: 0.7424 (mm-30) cc_final: 0.7083 (mm-30) REVERT: A 286 LYS cc_start: 0.7984 (mttp) cc_final: 0.7592 (mttt) REVERT: A 352 LYS cc_start: 0.7826 (tppp) cc_final: 0.7584 (tppp) REVERT: A 413 MET cc_start: 0.8803 (mtm) cc_final: 0.8581 (mtm) REVERT: A 415 GLU cc_start: 0.7797 (mp0) cc_final: 0.7327 (mp0) REVERT: A 417 PHE cc_start: 0.8359 (m-80) cc_final: 0.8108 (m-80) REVERT: A 460 ILE cc_start: 0.7983 (mt) cc_final: 0.7778 (mt) REVERT: A 477 ARG cc_start: 0.7542 (mtm180) cc_final: 0.7318 (mtm180) REVERT: A 481 HIS cc_start: 0.8071 (m-70) cc_final: 0.7631 (m-70) REVERT: A 514 ARG cc_start: 0.8085 (mmm-85) cc_final: 0.7843 (mtt90) REVERT: A 873 TYR cc_start: 0.6566 (t80) cc_final: 0.6260 (t80) REVERT: A 878 GLN cc_start: 0.7457 (tm-30) cc_final: 0.7147 (tm130) REVERT: A 914 GLU cc_start: 0.5719 (OUTLIER) cc_final: 0.5474 (pm20) REVERT: E 10 ARG cc_start: 0.7588 (mtp-110) cc_final: 0.7193 (mtp-110) REVERT: E 67 ARG cc_start: 0.7476 (mtt-85) cc_final: 0.7110 (mtm-85) REVERT: E 97 ASP cc_start: 0.7712 (m-30) cc_final: 0.7462 (m-30) REVERT: E 191 ASN cc_start: 0.7583 (t0) cc_final: 0.7382 (t0) REVERT: E 236 GLN cc_start: 0.8374 (OUTLIER) cc_final: 0.8011 (mm-40) REVERT: E 239 GLN cc_start: 0.8265 (OUTLIER) cc_final: 0.8021 (tp40) REVERT: E 254 GLU cc_start: 0.7716 (tt0) cc_final: 0.7175 (tt0) REVERT: E 277 GLU cc_start: 0.7601 (tp30) cc_final: 0.7288 (tp30) REVERT: E 546 ASP cc_start: 0.7244 (m-30) cc_final: 0.6967 (m-30) REVERT: E 1187 LEU cc_start: 0.6391 (OUTLIER) cc_final: 0.6173 (mp) REVERT: G 374 THR cc_start: 0.2776 (OUTLIER) cc_final: 0.2417 (t) REVERT: M 68 ASP cc_start: 0.7686 (OUTLIER) cc_final: 0.7281 (t0) REVERT: M 85 MET cc_start: 0.8424 (mmm) cc_final: 0.7019 (mmm) REVERT: M 135 LEU cc_start: 0.8207 (mm) cc_final: 0.7686 (mt) REVERT: M 195 SER cc_start: 0.7958 (p) cc_final: 0.7739 (p) REVERT: M 233 ASP cc_start: 0.7700 (OUTLIER) cc_final: 0.7450 (p0) REVERT: M 287 LEU cc_start: 0.8463 (mp) cc_final: 0.8192 (mt) REVERT: M 312 TYR cc_start: 0.7266 (m-10) cc_final: 0.6989 (m-10) REVERT: M 358 VAL cc_start: 0.5516 (OUTLIER) cc_final: 0.4579 (t) REVERT: M 477 ARG cc_start: 0.6753 (ptt180) cc_final: 0.6400 (ptm-80) REVERT: M 481 HIS cc_start: 0.7437 (m-70) cc_final: 0.6840 (m90) REVERT: M 598 ARG cc_start: 0.6359 (mmm-85) cc_final: 0.6134 (tmm-80) REVERT: M 603 LYS cc_start: 0.8018 (mtmm) cc_final: 0.7808 (mppt) REVERT: M 1100 MET cc_start: -0.3169 (mtm) cc_final: -0.3618 (mtm) REVERT: M 1200 MET cc_start: 0.5539 (OUTLIER) cc_final: 0.5273 (mmm) REVERT: I 39 GLN cc_start: 0.7774 (mp10) cc_final: 0.7363 (mp10) REVERT: I 57 LEU cc_start: 0.8563 (OUTLIER) cc_final: 0.8348 (tp) REVERT: I 85 MET cc_start: 0.8246 (mmm) cc_final: 0.8007 (mmt) REVERT: I 86 ARG cc_start: 0.7643 (mmm160) cc_final: 0.7040 (mmm160) REVERT: I 98 LYS cc_start: 0.8377 (OUTLIER) cc_final: 0.8043 (mmtt) REVERT: I 113 HIS cc_start: 0.8057 (m90) cc_final: 0.7831 (m90) REVERT: I 234 GLU cc_start: 0.7349 (mp0) cc_final: 0.6720 (mp0) REVERT: I 238 CYS cc_start: 0.7224 (m) cc_final: 0.6940 (m) REVERT: I 239 GLN cc_start: 0.7479 (tp40) cc_final: 0.6992 (tp-100) REVERT: I 331 PHE cc_start: 0.8070 (m-80) cc_final: 0.7426 (m-80) REVERT: I 347 GLN cc_start: 0.7589 (tm-30) cc_final: 0.7261 (tm-30) REVERT: I 378 ASP cc_start: 0.6772 (p0) cc_final: 0.6468 (p0) REVERT: K 382 LEU cc_start: 0.0298 (OUTLIER) cc_final: -0.0050 (mm) REVERT: B 54 ARG cc_start: 0.7456 (OUTLIER) cc_final: 0.7099 (mtp85) REVERT: B 122 MET cc_start: 0.7981 (mmm) cc_final: 0.6697 (mmm) REVERT: B 141 GLN cc_start: 0.7580 (mm-40) cc_final: 0.7362 (mm110) REVERT: B 142 ASP cc_start: 0.7657 (t0) cc_final: 0.7246 (t70) REVERT: B 160 GLU cc_start: 0.7542 (mt-10) cc_final: 0.7244 (mt-10) REVERT: B 165 GLU cc_start: 0.7506 (mp0) cc_final: 0.7115 (mp0) REVERT: B 172 ILE cc_start: 0.8048 (OUTLIER) cc_final: 0.7846 (pp) REVERT: B 222 GLU cc_start: 0.7658 (mt-10) cc_final: 0.7402 (mt-10) REVERT: B 334 LEU cc_start: 0.8613 (OUTLIER) cc_final: 0.8339 (mp) REVERT: B 349 TYR cc_start: 0.7081 (m-10) cc_final: 0.6607 (m-10) REVERT: B 351 LYS cc_start: 0.7995 (mtmt) cc_final: 0.7486 (mtmt) REVERT: B 357 LEU cc_start: 0.7960 (mt) cc_final: 0.7684 (mp) REVERT: B 359 ASP cc_start: 0.7180 (t0) cc_final: 0.6893 (t0) REVERT: B 379 ARG cc_start: 0.7811 (mtm-85) cc_final: 0.7480 (mtt-85) REVERT: B 439 LYS cc_start: 0.7208 (mmpt) cc_final: 0.6743 (mmtp) REVERT: B 462 LYS cc_start: 0.8195 (ttpt) cc_final: 0.7856 (ttpp) REVERT: B 463 ASP cc_start: 0.7715 (m-30) cc_final: 0.7471 (m-30) REVERT: B 465 ASP cc_start: 0.7531 (t0) cc_final: 0.6993 (t0) REVERT: B 477 ARG cc_start: 0.7712 (OUTLIER) cc_final: 0.7439 (mtm-85) REVERT: B 508 VAL cc_start: 0.7467 (p) cc_final: 0.7201 (t) REVERT: B 513 TYR cc_start: 0.8327 (m-80) cc_final: 0.7922 (m-80) REVERT: B 527 GLN cc_start: 0.7891 (mt0) cc_final: 0.7674 (mt0) REVERT: B 571 LYS cc_start: 0.7707 (mttp) cc_final: 0.7336 (mttp) REVERT: B 718 GLU cc_start: 0.7702 (pt0) cc_final: 0.7080 (pp20) REVERT: B 742 ILE cc_start: 0.8492 (mt) cc_final: 0.8259 (mp) REVERT: B 751 GLU cc_start: 0.7387 (tm-30) cc_final: 0.6955 (tm-30) REVERT: B 777 LYS cc_start: 0.8148 (mtmm) cc_final: 0.7818 (mtpp) REVERT: B 780 LEU cc_start: 0.8040 (tp) cc_final: 0.7748 (tt) REVERT: B 788 PHE cc_start: 0.8119 (m-10) cc_final: 0.7893 (m-10) REVERT: B 789 THR cc_start: 0.8281 (OUTLIER) cc_final: 0.7886 (p) REVERT: B 820 GLU cc_start: 0.7431 (OUTLIER) cc_final: 0.7046 (tp30) REVERT: B 821 VAL cc_start: 0.8703 (t) cc_final: 0.8390 (p) REVERT: B 837 TYR cc_start: 0.8081 (m-80) cc_final: 0.7300 (m-80) REVERT: B 838 LYS cc_start: 0.7880 (mtpt) cc_final: 0.7561 (mtpp) REVERT: B 866 GLU cc_start: 0.7221 (mt-10) cc_final: 0.6922 (mp0) REVERT: B 884 GLU cc_start: 0.7346 (mt-10) cc_final: 0.7144 (mt-10) REVERT: B 900 TYR cc_start: 0.7610 (m-80) cc_final: 0.6454 (m-80) REVERT: B 901 GLN cc_start: 0.7852 (mt0) cc_final: 0.7597 (tt0) REVERT: B 913 ASP cc_start: 0.7096 (m-30) cc_final: 0.6766 (m-30) REVERT: B 915 LEU cc_start: 0.7659 (OUTLIER) cc_final: 0.7373 (mt) REVERT: B 971 ASP cc_start: 0.7455 (m-30) cc_final: 0.7072 (m-30) REVERT: B 1004 MET cc_start: 0.8082 (mmm) cc_final: 0.7829 (mmt) REVERT: B 1020 ASP cc_start: 0.7728 (OUTLIER) cc_final: 0.7511 (p0) REVERT: B 1029 LYS cc_start: 0.7669 (tttt) cc_final: 0.7425 (tttt) REVERT: B 1030 GLU cc_start: 0.7266 (tt0) cc_final: 0.6997 (tt0) REVERT: B 1051 MET cc_start: 0.7505 (mtp) cc_final: 0.7254 (mtm) REVERT: B 1079 GLU cc_start: 0.7337 (mt-10) cc_final: 0.6936 (mt-10) REVERT: B 1081 GLU cc_start: 0.7274 (tt0) cc_final: 0.6882 (tt0) REVERT: F 81 LYS cc_start: 0.8159 (ttmt) cc_final: 0.7766 (ttpp) REVERT: F 138 GLN cc_start: 0.7330 (mt0) cc_final: 0.7114 (mt0) REVERT: F 142 ASP cc_start: 0.6951 (t0) cc_final: 0.6547 (t0) REVERT: F 152 VAL cc_start: 0.8366 (t) cc_final: 0.8033 (m) REVERT: F 161 LEU cc_start: 0.8040 (tp) cc_final: 0.7679 (tt) REVERT: F 162 LEU cc_start: 0.7606 (mt) cc_final: 0.7405 (mp) REVERT: F 165 GLU cc_start: 0.7431 (mt-10) cc_final: 0.6897 (mp0) REVERT: F 166 GLU cc_start: 0.7444 (mt-10) cc_final: 0.7149 (mt-10) REVERT: F 310 GLU cc_start: 0.7178 (mt-10) cc_final: 0.6833 (mt-10) REVERT: F 327 LYS cc_start: 0.8021 (ttmt) cc_final: 0.7678 (ttpt) REVERT: F 338 TYR cc_start: 0.7512 (t80) cc_final: 0.7113 (t80) REVERT: F 343 GLU cc_start: 0.7310 (tt0) cc_final: 0.7072 (tt0) REVERT: F 356 LYS cc_start: 0.8401 (tptt) cc_final: 0.8191 (tppt) REVERT: F 357 LEU cc_start: 0.7800 (mt) cc_final: 0.7531 (mp) REVERT: F 362 GLU cc_start: 0.7711 (mp0) cc_final: 0.7484 (mp0) REVERT: F 372 MET cc_start: 0.8120 (OUTLIER) cc_final: 0.7764 (mmm) REVERT: F 375 ASP cc_start: 0.7181 (t70) cc_final: 0.6901 (t0) REVERT: F 423 ASN cc_start: 0.7505 (t0) cc_final: 0.6840 (t0) REVERT: F 428 LYS cc_start: 0.8368 (tttt) cc_final: 0.7804 (ttpp) REVERT: F 433 ASN cc_start: 0.7510 (OUTLIER) cc_final: 0.7208 (p0) REVERT: F 436 ARG cc_start: 0.7591 (mtp85) cc_final: 0.7281 (mtp85) REVERT: F 437 ASP cc_start: 0.7139 (m-30) cc_final: 0.6893 (m-30) REVERT: F 440 LEU cc_start: 0.8451 (OUTLIER) cc_final: 0.8202 (mp) REVERT: F 491 ASN cc_start: 0.7948 (t0) cc_final: 0.7228 (t0) REVERT: F 527 GLN cc_start: 0.7733 (mt0) cc_final: 0.7455 (mt0) REVERT: F 564 LYS cc_start: 0.8483 (mtmt) cc_final: 0.8246 (mtpt) REVERT: F 584 ASP cc_start: 0.7090 (t0) cc_final: 0.6699 (t0) REVERT: F 587 MET cc_start: 0.7956 (mtm) cc_final: 0.7665 (mtp) REVERT: F 642 LYS cc_start: 0.7205 (ttpp) cc_final: 0.6990 (ttpp) REVERT: F 667 GLN cc_start: 0.7248 (mm-40) cc_final: 0.6976 (tt0) REVERT: F 684 SER cc_start: 0.8393 (p) cc_final: 0.7966 (m) REVERT: F 687 GLU cc_start: 0.6777 (tt0) cc_final: 0.6390 (tt0) REVERT: F 730 LYS cc_start: 0.8430 (mttm) cc_final: 0.8195 (ttpt) REVERT: F 761 THR cc_start: 0.7353 (p) cc_final: 0.6979 (t) REVERT: F 767 GLU cc_start: 0.7481 (mm-30) cc_final: 0.7037 (mm-30) REVERT: F 790 GLN cc_start: 0.7988 (mt0) cc_final: 0.7381 (mm-40) REVERT: F 811 THR cc_start: 0.7929 (p) cc_final: 0.7687 (p) REVERT: F 835 ILE cc_start: 0.7783 (tt) cc_final: 0.7477 (tt) REVERT: F 846 GLU cc_start: 0.7219 (mm-30) cc_final: 0.6708 (mm-30) REVERT: F 864 ASN cc_start: 0.7848 (m-40) cc_final: 0.7313 (t0) REVERT: F 881 HIS cc_start: 0.7800 (t70) cc_final: 0.7253 (t70) REVERT: F 883 MET cc_start: 0.7692 (mtt) cc_final: 0.7296 (mtm) REVERT: F 898 ASP cc_start: 0.7558 (t0) cc_final: 0.6917 (t0) REVERT: F 914 ILE cc_start: 0.7618 (pt) cc_final: 0.7349 (mt) REVERT: F 961 LYS cc_start: 0.7415 (OUTLIER) cc_final: 0.7049 (mmmt) REVERT: F 975 TYR cc_start: 0.7646 (m-80) cc_final: 0.7323 (m-80) REVERT: F 992 GLN cc_start: 0.7549 (OUTLIER) cc_final: 0.7161 (mp10) REVERT: F 1007 SER cc_start: 0.7497 (t) cc_final: 0.7238 (t) REVERT: F 1011 GLU cc_start: 0.7254 (tt0) cc_final: 0.7038 (tt0) REVERT: F 1063 ARG cc_start: 0.7291 (mmm-85) cc_final: 0.7041 (mmm-85) REVERT: F 1081 GLU cc_start: 0.7257 (tt0) cc_final: 0.7028 (tt0) REVERT: F 1092 ILE cc_start: 0.6651 (OUTLIER) cc_final: 0.6402 (pp) REVERT: J 65 SER cc_start: 0.8302 (t) cc_final: 0.7676 (p) REVERT: J 73 THR cc_start: 0.8392 (OUTLIER) cc_final: 0.8133 (m) REVERT: J 74 LYS cc_start: 0.8181 (mmtp) cc_final: 0.7795 (mmmt) REVERT: J 80 GLN cc_start: 0.7593 (mt0) cc_final: 0.6994 (mt0) REVERT: J 81 LYS cc_start: 0.7741 (ttmt) cc_final: 0.7475 (ttmm) REVERT: J 85 GLN cc_start: 0.7382 (OUTLIER) cc_final: 0.7099 (tt0) REVERT: J 122 MET cc_start: 0.8192 (mmm) cc_final: 0.7950 (mmp) REVERT: J 165 GLU cc_start: 0.7797 (mp0) cc_final: 0.7475 (mp0) REVERT: J 223 ARG cc_start: 0.8008 (mmt90) cc_final: 0.7565 (mtt-85) REVERT: J 229 ASN cc_start: 0.7915 (m110) cc_final: 0.7641 (m110) REVERT: J 241 LEU cc_start: 0.8426 (mt) cc_final: 0.8186 (mm) REVERT: J 297 LEU cc_start: 0.8349 (mt) cc_final: 0.8033 (mm) REVERT: J 309 ASP cc_start: 0.7225 (t0) cc_final: 0.7006 (t0) REVERT: J 339 ARG cc_start: 0.7549 (mmt-90) cc_final: 0.7274 (mmm-85) REVERT: J 343 GLU cc_start: 0.6866 (tt0) cc_final: 0.6611 (tt0) REVERT: J 344 ASP cc_start: 0.7435 (t70) cc_final: 0.6954 (t0) REVERT: J 349 TYR cc_start: 0.7341 (m-10) cc_final: 0.6854 (m-10) REVERT: J 351 LYS cc_start: 0.8205 (mtmt) cc_final: 0.7726 (mtmm) REVERT: J 361 ILE cc_start: 0.7670 (OUTLIER) cc_final: 0.7435 (pt) REVERT: J 372 MET cc_start: 0.8107 (mmm) cc_final: 0.7812 (mmp) REVERT: J 383 LYS cc_start: 0.7888 (mtpp) cc_final: 0.7615 (mtpp) REVERT: J 388 TYR cc_start: 0.8271 (m-80) cc_final: 0.7918 (m-80) REVERT: J 391 LEU cc_start: 0.8384 (mt) cc_final: 0.8075 (mp) REVERT: J 396 LEU cc_start: 0.7661 (tt) cc_final: 0.7315 (tt) REVERT: J 406 VAL cc_start: 0.8210 (t) cc_final: 0.7975 (p) REVERT: J 411 TYR cc_start: 0.7896 (p90) cc_final: 0.7520 (p90) REVERT: J 428 LYS cc_start: 0.8093 (tttt) cc_final: 0.7730 (ttmm) REVERT: J 456 ASP cc_start: 0.7130 (m-30) cc_final: 0.6763 (m-30) REVERT: J 460 SER cc_start: 0.8077 (t) cc_final: 0.7751 (p) REVERT: J 462 LYS cc_start: 0.7589 (ttpt) cc_final: 0.7329 (ttpt) REVERT: J 474 LYS cc_start: 0.7432 (ptmm) cc_final: 0.6996 (ptmm) REVERT: J 475 ASP cc_start: 0.7513 (m-30) cc_final: 0.6682 (m-30) REVERT: J 491 ASN cc_start: 0.7652 (t0) cc_final: 0.7186 (t0) REVERT: J 502 GLU cc_start: 0.7427 (tt0) cc_final: 0.7031 (tt0) REVERT: J 555 ARG cc_start: 0.7096 (mtp180) cc_final: 0.6887 (mtp180) REVERT: J 582 LEU cc_start: 0.8430 (mp) cc_final: 0.8223 (mm) REVERT: J 603 GLN cc_start: 0.7608 (mt0) cc_final: 0.7219 (mt0) REVERT: J 614 ARG cc_start: 0.7892 (mtt-85) cc_final: 0.7549 (mtt-85) REVERT: J 622 ARG cc_start: 0.8375 (mtt-85) cc_final: 0.8102 (mtt-85) REVERT: J 625 ASN cc_start: 0.7925 (m110) cc_final: 0.7496 (m110) REVERT: J 635 LEU cc_start: 0.7180 (mm) cc_final: 0.6899 (mm) REVERT: J 669 ASP cc_start: 0.6895 (OUTLIER) cc_final: 0.6652 (t0) REVERT: J 740 GLN cc_start: 0.8100 (mt0) cc_final: 0.7664 (mt0) REVERT: J 750 ARG cc_start: 0.7495 (ptm160) cc_final: 0.6691 (ptm160) REVERT: J 767 GLU cc_start: 0.7279 (mm-30) cc_final: 0.7025 (mm-30) REVERT: J 768 ARG cc_start: 0.7759 (ttm110) cc_final: 0.7401 (ttm110) REVERT: J 772 ARG cc_start: 0.8085 (tpp80) cc_final: 0.7750 (mtm-85) REVERT: J 830 VAL cc_start: 0.8188 (t) cc_final: 0.7950 (p) REVERT: J 846 GLU cc_start: 0.7227 (mm-30) cc_final: 0.6498 (mm-30) REVERT: J 913 ASP cc_start: 0.7034 (m-30) cc_final: 0.6629 (m-30) REVERT: J 916 GLN cc_start: 0.8268 (mm110) cc_final: 0.7964 (mm-40) REVERT: J 922 ARG cc_start: 0.7435 (OUTLIER) cc_final: 0.7232 (mtp85) REVERT: J 923 CYS cc_start: 0.6638 (m) cc_final: 0.6359 (m) REVERT: J 925 LEU cc_start: 0.8264 (tt) cc_final: 0.7962 (tm) REVERT: J 958 VAL cc_start: 0.8180 (OUTLIER) cc_final: 0.7830 (p) REVERT: J 970 SER cc_start: 0.8490 (m) cc_final: 0.8161 (m) REVERT: J 974 MET cc_start: 0.7038 (ttm) cc_final: 0.6762 (ttm) REVERT: J 1001 GLU cc_start: 0.6807 (mt-10) cc_final: 0.6380 (mm-30) REVERT: J 1021 LYS cc_start: 0.8094 (mttt) cc_final: 0.7737 (mtmm) REVERT: J 1050 ASP cc_start: 0.7310 (t0) cc_final: 0.7018 (t70) REVERT: J 1051 MET cc_start: 0.7317 (mtp) cc_final: 0.6932 (ttm) REVERT: J 1052 THR cc_start: 0.7792 (p) cc_final: 0.7456 (p) REVERT: J 1071 LYS cc_start: 0.7698 (mttt) cc_final: 0.7289 (mtpm) REVERT: J 1079 GLU cc_start: 0.7187 (tt0) cc_final: 0.6945 (tt0) REVERT: J 1081 GLU cc_start: 0.7304 (tt0) cc_final: 0.6982 (tm-30) REVERT: J 1082 VAL cc_start: 0.8060 (m) cc_final: 0.7119 (m) REVERT: N 61 LEU cc_start: 0.8559 (OUTLIER) cc_final: 0.8312 (mp) REVERT: N 81 LYS cc_start: 0.7879 (ttmt) cc_final: 0.7434 (mtmm) REVERT: N 104 ILE cc_start: 0.8041 (mt) cc_final: 0.7612 (tt) REVERT: N 105 ASP cc_start: 0.7105 (m-30) cc_final: 0.6596 (m-30) REVERT: N 142 ASP cc_start: 0.7282 (t0) cc_final: 0.6714 (t0) REVERT: N 144 ARG cc_start: 0.7169 (ttm-80) cc_final: 0.6938 (ttm-80) REVERT: N 163 SER cc_start: 0.7589 (p) cc_final: 0.7299 (p) REVERT: N 165 GLU cc_start: 0.7124 (mp0) cc_final: 0.6917 (mp0) REVERT: N 222 GLU cc_start: 0.7211 (mt-10) cc_final: 0.6870 (mt-10) REVERT: N 274 ARG cc_start: 0.7021 (OUTLIER) cc_final: 0.6781 (mmt90) REVERT: N 310 GLU cc_start: 0.6960 (mt-10) cc_final: 0.6725 (mp0) REVERT: N 317 LEU cc_start: 0.7973 (OUTLIER) cc_final: 0.7656 (tp) REVERT: N 318 ASP cc_start: 0.6969 (m-30) cc_final: 0.6729 (m-30) REVERT: N 328 TYR cc_start: 0.7275 (m-80) cc_final: 0.6142 (m-80) REVERT: N 331 LYS cc_start: 0.8464 (mttt) cc_final: 0.8157 (mttm) REVERT: N 344 ASP cc_start: 0.7838 (t70) cc_final: 0.7424 (t0) REVERT: N 355 ILE cc_start: 0.8464 (mm) cc_final: 0.8108 (mt) REVERT: N 381 ASN cc_start: 0.7930 (m-40) cc_final: 0.7709 (m110) REVERT: N 423 ASN cc_start: 0.7171 (t0) cc_final: 0.6431 (p0) REVERT: N 427 GLN cc_start: 0.8272 (mm110) cc_final: 0.8032 (mm110) REVERT: N 428 LYS cc_start: 0.8185 (tttt) cc_final: 0.7846 (ttpp) REVERT: N 436 ARG cc_start: 0.7165 (mtp85) cc_final: 0.6895 (mtp180) REVERT: N 462 LYS cc_start: 0.7888 (ttpt) cc_final: 0.7534 (ttpt) REVERT: N 475 ASP cc_start: 0.7328 (m-30) cc_final: 0.6690 (m-30) REVERT: N 597 ASP cc_start: 0.7016 (m-30) cc_final: 0.6761 (t0) REVERT: N 635 LEU cc_start: 0.8268 (OUTLIER) cc_final: 0.7802 (mm) REVERT: N 637 MET cc_start: 0.7839 (tmm) cc_final: 0.7567 (tmt) REVERT: N 667 GLN cc_start: 0.7239 (OUTLIER) cc_final: 0.6996 (mm-40) REVERT: N 682 PHE cc_start: 0.8173 (m-80) cc_final: 0.7592 (m-80) REVERT: N 717 SER cc_start: 0.7740 (OUTLIER) cc_final: 0.7511 (p) REVERT: N 729 GLN cc_start: 0.8682 (tp40) cc_final: 0.8117 (tp40) REVERT: N 730 LYS cc_start: 0.8259 (mttm) cc_final: 0.7951 (ttmt) REVERT: N 732 ASN cc_start: 0.8171 (OUTLIER) cc_final: 0.7936 (m110) REVERT: N 736 CYS cc_start: 0.8225 (OUTLIER) cc_final: 0.7273 (p) REVERT: N 740 GLN cc_start: 0.7997 (mt0) cc_final: 0.7386 (mt0) REVERT: N 757 THR cc_start: 0.8735 (t) cc_final: 0.8435 (p) REVERT: N 772 ARG cc_start: 0.7809 (mtp180) cc_final: 0.7508 (mtp85) REVERT: N 776 GLN cc_start: 0.8326 (mt0) cc_final: 0.8030 (mt0) REVERT: N 789 THR cc_start: 0.7961 (OUTLIER) cc_final: 0.7474 (p) REVERT: N 791 LYS cc_start: 0.7981 (mmtp) cc_final: 0.7403 (mmtp) REVERT: N 818 GLU cc_start: 0.7203 (mp0) cc_final: 0.6570 (mp0) REVERT: N 820 GLU cc_start: 0.7266 (OUTLIER) cc_final: 0.6980 (mm-30) REVERT: N 846 GLU cc_start: 0.6962 (mm-30) cc_final: 0.6614 (mm-30) REVERT: N 866 GLU cc_start: 0.7504 (mt-10) cc_final: 0.7237 (mp0) REVERT: N 871 MET cc_start: 0.7915 (mtt) cc_final: 0.7586 (mtt) REVERT: N 873 LYS cc_start: 0.7818 (mtmt) cc_final: 0.7580 (mtpp) REVERT: N 885 TYR cc_start: 0.7846 (t80) cc_final: 0.7119 (t80) REVERT: N 886 GLU cc_start: 0.7266 (tp30) cc_final: 0.6759 (tp30) REVERT: N 898 ASP cc_start: 0.6907 (t70) cc_final: 0.6355 (t0) REVERT: N 913 ASP cc_start: 0.7314 (m-30) cc_final: 0.6985 (m-30) REVERT: N 930 ILE cc_start: 0.7943 (mt) cc_final: 0.7626 (mp) REVERT: N 950 GLU cc_start: 0.7566 (mm-30) cc_final: 0.7124 (mt-10) REVERT: N 951 ARG cc_start: 0.7791 (OUTLIER) cc_final: 0.7570 (mtm110) REVERT: N 981 LEU cc_start: 0.7942 (mt) cc_final: 0.7664 (mp) REVERT: N 985 ASP cc_start: 0.7605 (OUTLIER) cc_final: 0.7327 (t0) REVERT: N 991 ASP cc_start: 0.7204 (t70) cc_final: 0.6499 (t70) REVERT: N 992 GLN cc_start: 0.7628 (mm-40) cc_final: 0.7338 (mp-120) REVERT: N 1004 MET cc_start: 0.7944 (tpp) cc_final: 0.7626 (mmm) REVERT: N 1007 SER cc_start: 0.8146 (m) cc_final: 0.7905 (p) REVERT: N 1017 GLU cc_start: 0.7134 (tt0) cc_final: 0.6695 (tm-30) REVERT: N 1034 GLU cc_start: 0.7190 (tt0) cc_final: 0.6935 (tt0) REVERT: N 1038 ASP cc_start: 0.7327 (m-30) cc_final: 0.7060 (m-30) REVERT: N 1066 CYS cc_start: 0.7553 (m) cc_final: 0.7128 (t) REVERT: N 1079 GLU cc_start: 0.7286 (OUTLIER) cc_final: 0.7075 (mt-10) REVERT: N 1081 GLU cc_start: 0.7334 (tt0) cc_final: 0.6940 (tm-30) outliers start: 356 outliers final: 197 residues processed: 1854 average time/residue: 1.4712 time to fit residues: 3547.0070 Evaluate side-chains 1855 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 244 poor density : 1611 time to evaluate : 5.447 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 GLU Chi-restraints excluded: chain A residue 133 LEU Chi-restraints excluded: chain A residue 189 LYS Chi-restraints excluded: chain A residue 253 LYS Chi-restraints excluded: chain A residue 293 CYS Chi-restraints excluded: chain A residue 302 LYS Chi-restraints excluded: chain A residue 330 LEU Chi-restraints excluded: chain A residue 358 VAL Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 380 VAL Chi-restraints excluded: chain A residue 386 ASN Chi-restraints excluded: chain A residue 423 ILE Chi-restraints excluded: chain A residue 440 VAL Chi-restraints excluded: chain A residue 448 THR Chi-restraints excluded: chain A residue 516 THR Chi-restraints excluded: chain A residue 547 LEU 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 789 MET Chi-restraints excluded: chain A residue 805 THR Chi-restraints excluded: chain A residue 837 VAL Chi-restraints excluded: chain A residue 877 THR Chi-restraints excluded: chain A residue 914 GLU Chi-restraints excluded: chain A residue 947 MET Chi-restraints excluded: chain A residue 1067 VAL Chi-restraints excluded: chain A residue 1145 ILE Chi-restraints excluded: chain A residue 1163 LEU Chi-restraints excluded: chain A residue 1200 MET 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 93 ILE Chi-restraints excluded: chain E residue 159 LEU Chi-restraints excluded: chain E residue 233 ASP Chi-restraints excluded: chain E residue 236 GLN Chi-restraints excluded: chain E residue 239 GLN Chi-restraints excluded: chain E residue 276 VAL Chi-restraints excluded: chain E residue 284 ILE Chi-restraints excluded: chain E residue 309 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 484 SER Chi-restraints excluded: chain E residue 490 ASN Chi-restraints excluded: chain E residue 492 MET Chi-restraints excluded: chain E residue 568 HIS 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 926 VAL Chi-restraints excluded: chain E residue 1101 THR 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 1187 LEU Chi-restraints excluded: chain E residue 1200 MET Chi-restraints excluded: chain G residue 374 THR Chi-restraints excluded: chain M residue 36 SER Chi-restraints excluded: chain M residue 68 ASP Chi-restraints excluded: chain M residue 99 VAL 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 233 ASP 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 364 ASN 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 433 VAL Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain M residue 493 LYS Chi-restraints excluded: chain M residue 557 THR Chi-restraints excluded: chain M residue 568 HIS Chi-restraints excluded: chain M residue 586 LEU Chi-restraints excluded: chain M residue 898 MET Chi-restraints excluded: chain M residue 920 ILE Chi-restraints excluded: chain M residue 1200 MET Chi-restraints excluded: chain I residue 24 CYS Chi-restraints excluded: chain I residue 57 LEU Chi-restraints excluded: chain I residue 98 LYS Chi-restraints excluded: chain I residue 128 ASP Chi-restraints excluded: chain I residue 169 VAL Chi-restraints excluded: chain I residue 285 THR Chi-restraints excluded: chain I residue 294 CYS Chi-restraints excluded: chain I residue 311 LEU Chi-restraints excluded: chain I residue 330 LEU 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 452 LYS 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 785 MET Chi-restraints excluded: chain I residue 832 ILE Chi-restraints excluded: chain I residue 920 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 K residue 382 LEU Chi-restraints excluded: chain B residue 43 GLU 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 161 LEU Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain B residue 227 TYR Chi-restraints excluded: chain B residue 257 ASN Chi-restraints excluded: chain B residue 307 LEU Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 347 ARG Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 400 THR Chi-restraints excluded: chain B residue 477 ARG 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 635 LEU Chi-restraints excluded: chain B residue 642 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 789 THR Chi-restraints excluded: chain B residue 810 VAL Chi-restraints excluded: chain B residue 820 GLU 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 1013 ASN Chi-restraints excluded: chain B residue 1020 ASP Chi-restraints excluded: chain B residue 1092 ILE Chi-restraints excluded: chain F residue 44 THR Chi-restraints excluded: chain F residue 58 SER 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 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 297 LEU Chi-restraints excluded: chain F residue 307 LEU Chi-restraints excluded: chain F residue 316 THR Chi-restraints excluded: chain F residue 340 THR Chi-restraints excluded: chain F residue 341 SER Chi-restraints excluded: chain F residue 372 MET Chi-restraints excluded: chain F residue 393 THR 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 493 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 596 ASP Chi-restraints excluded: chain F residue 624 ASP 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 853 LEU Chi-restraints excluded: chain F residue 939 THR Chi-restraints excluded: chain F residue 956 ILE Chi-restraints excluded: chain F residue 961 LYS 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 1092 ILE Chi-restraints excluded: chain J residue 56 VAL Chi-restraints excluded: chain J residue 73 THR Chi-restraints excluded: chain J residue 85 GLN Chi-restraints excluded: chain J residue 152 VAL Chi-restraints excluded: chain J residue 197 ASP 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 334 LEU Chi-restraints excluded: chain J residue 361 ILE Chi-restraints excluded: chain J residue 395 VAL 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 669 ASP Chi-restraints excluded: chain J residue 725 HIS 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 845 ARG Chi-restraints excluded: chain J residue 888 GLN Chi-restraints excluded: chain J residue 922 ARG Chi-restraints excluded: chain J residue 951 ARG Chi-restraints excluded: chain J residue 958 VAL Chi-restraints excluded: chain J residue 1017 GLU Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain N residue 61 LEU Chi-restraints excluded: chain N residue 225 SER Chi-restraints excluded: chain N residue 270 ASP Chi-restraints excluded: chain N residue 274 ARG Chi-restraints excluded: chain N residue 317 LEU Chi-restraints excluded: chain N residue 340 THR 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 582 LEU Chi-restraints excluded: chain N residue 584 ASP Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 593 LEU 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 667 GLN Chi-restraints excluded: chain N residue 717 SER Chi-restraints excluded: chain N residue 732 ASN Chi-restraints excluded: chain N residue 736 CYS Chi-restraints excluded: chain N residue 782 VAL Chi-restraints excluded: chain N residue 789 THR Chi-restraints excluded: chain N residue 820 GLU Chi-restraints excluded: chain N residue 872 LEU Chi-restraints excluded: chain N residue 897 LEU Chi-restraints excluded: chain N residue 951 ARG Chi-restraints excluded: chain N residue 969 LEU Chi-restraints excluded: chain N residue 977 MET Chi-restraints excluded: chain N residue 985 ASP Chi-restraints excluded: chain N residue 998 ILE Chi-restraints excluded: chain N residue 1052 THR Chi-restraints excluded: chain N residue 1079 GLU 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: 0.6980 chunk 88 optimal weight: 7.9990 chunk 449 optimal weight: 1.9990 chunk 576 optimal weight: 0.1980 chunk 446 optimal weight: 0.0070 chunk 664 optimal weight: 0.0980 chunk 440 optimal weight: 0.8980 chunk 786 optimal weight: 0.0040 chunk 492 optimal weight: 0.5980 chunk 479 optimal weight: 2.9990 chunk 363 optimal weight: 2.9990 overall best weight: 0.1810 ------------------------------------------------------------------------------- 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 A 243 ASN ** A 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 20 GLN ** E 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 236 GLN E 237 HIS E 239 GLN E 489 ASN ** 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 198 ASN ** M 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 579 ASN ** M 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 20 GLN I 64 ASN ** I 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 612 HIS B 840 ASN B 863 ASN B 888 GLN B 916 GLN B1056 ASN ** F 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 156 HIS ** F 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 532 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 612 HIS F 754 ASN F 840 ASN F 842 HIS F 916 GLN ** F1013 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 433 ASN ** J 491 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 544 ASN ** J 667 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 929 GLN N 229 ASN ** N 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 384 GLN N 389 GLN N 445 GLN ** N 732 ASN ** 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: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6491 moved from start: 0.4280 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 67284 Z= 0.166 Angle : 0.585 14.490 91140 Z= 0.293 Chirality : 0.041 0.378 10172 Planarity : 0.005 0.079 11688 Dihedral : 5.936 125.854 9064 Min Nonbonded Distance : 2.150 Molprobity Statistics. All-atom Clashscore : 13.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.01 % Favored : 96.99 % Rotamer: Outliers : 4.31 % Allowed : 26.48 % 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: 0.25 (0.09), residues: 8108 helix: 0.78 (0.08), residues: 4100 sheet: -1.26 (0.27), residues: 288 loop : -0.29 (0.10), residues: 3720 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP E 332 HIS 0.030 0.001 HIS J 725 PHE 0.027 0.001 PHE A 594 TYR 0.031 0.001 TYR N 900 ARG 0.018 0.001 ARG I 514 *********************** 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 1936 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 312 poor density : 1624 time to evaluate : 5.564 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: 0.7250 (mtp-110) cc_final: 0.7011 (mtp-110) REVERT: A 14 TYR cc_start: 0.8391 (m-80) cc_final: 0.8083 (m-80) REVERT: A 64 ASN cc_start: 0.7945 (m110) cc_final: 0.7744 (p0) REVERT: A 133 LEU cc_start: 0.8163 (OUTLIER) cc_final: 0.7942 (tp) REVERT: A 282 GLU cc_start: 0.7404 (mm-30) cc_final: 0.7040 (mm-30) REVERT: A 286 LYS cc_start: 0.7940 (mttp) cc_final: 0.7737 (mttt) REVERT: A 352 LYS cc_start: 0.7667 (tppp) cc_final: 0.7428 (tppp) REVERT: A 415 GLU cc_start: 0.7708 (mp0) cc_final: 0.7285 (mp0) REVERT: A 417 PHE cc_start: 0.8231 (m-80) cc_final: 0.7959 (m-80) REVERT: A 477 ARG cc_start: 0.7315 (mtm180) cc_final: 0.6677 (mtp180) REVERT: A 481 HIS cc_start: 0.7879 (m-70) cc_final: 0.7522 (m-70) REVERT: A 491 ARG cc_start: 0.7931 (mmm160) cc_final: 0.7648 (mmt180) REVERT: A 514 ARG cc_start: 0.8029 (mmm-85) cc_final: 0.7816 (mtt90) REVERT: A 878 GLN cc_start: 0.7449 (tm-30) cc_final: 0.7097 (tm130) REVERT: A 914 GLU cc_start: 0.5645 (OUTLIER) cc_final: 0.5406 (pm20) REVERT: A 915 MET cc_start: 0.6390 (mtm) cc_final: 0.6125 (mtp) REVERT: A 927 MET cc_start: 0.5533 (mmm) cc_final: 0.5299 (mtp) REVERT: E 10 ARG cc_start: 0.7488 (mtp-110) cc_final: 0.7114 (mtp-110) REVERT: E 23 LEU cc_start: 0.8562 (OUTLIER) cc_final: 0.8344 (mt) REVERT: E 67 ARG cc_start: 0.7454 (mtt-85) cc_final: 0.7089 (mtm-85) REVERT: E 93 ILE cc_start: 0.8755 (OUTLIER) cc_final: 0.8498 (OUTLIER) REVERT: E 251 THR cc_start: 0.7749 (m) cc_final: 0.7545 (m) REVERT: E 277 GLU cc_start: 0.7567 (tp30) cc_final: 0.7287 (tp30) REVERT: E 542 MET cc_start: 0.6492 (mtt) cc_final: 0.6221 (mtm) REVERT: E 546 ASP cc_start: 0.7216 (m-30) cc_final: 0.6941 (m-30) REVERT: E 1187 LEU cc_start: 0.6351 (OUTLIER) cc_final: 0.6137 (mp) REVERT: G 374 THR cc_start: 0.2823 (OUTLIER) cc_final: 0.2473 (t) REVERT: M 68 ASP cc_start: 0.7662 (OUTLIER) cc_final: 0.7329 (t0) REVERT: M 85 MET cc_start: 0.8406 (mmm) cc_final: 0.6890 (mmm) REVERT: M 93 ILE cc_start: 0.8718 (mm) cc_final: 0.8378 (mt) REVERT: M 135 LEU cc_start: 0.8188 (mm) cc_final: 0.7689 (mt) REVERT: M 195 SER cc_start: 0.7763 (p) cc_final: 0.7529 (p) REVERT: M 233 ASP cc_start: 0.7749 (OUTLIER) cc_final: 0.7509 (p0) REVERT: M 358 VAL cc_start: 0.5309 (OUTLIER) cc_final: 0.4331 (t) REVERT: M 477 ARG cc_start: 0.6687 (ptt180) cc_final: 0.6402 (ptm-80) REVERT: M 481 HIS cc_start: 0.7330 (m-70) cc_final: 0.6796 (m90) REVERT: M 598 ARG cc_start: 0.6285 (mmm-85) cc_final: 0.6072 (tmm-80) REVERT: M 1100 MET cc_start: -0.3213 (mtm) cc_final: -0.3628 (mtm) REVERT: M 1200 MET cc_start: 0.5521 (OUTLIER) cc_final: 0.5262 (mmm) REVERT: I 39 GLN cc_start: 0.7773 (mp10) cc_final: 0.7405 (mp10) REVERT: I 57 LEU cc_start: 0.8531 (OUTLIER) cc_final: 0.8289 (tp) REVERT: I 86 ARG cc_start: 0.7581 (mmm160) cc_final: 0.7099 (mtp-110) REVERT: I 113 HIS cc_start: 0.7964 (m90) cc_final: 0.7719 (m90) REVERT: I 234 GLU cc_start: 0.7399 (mp0) cc_final: 0.7084 (mp0) REVERT: I 239 GLN cc_start: 0.7389 (tp40) cc_final: 0.6974 (tp-100) REVERT: I 277 GLU cc_start: 0.7300 (pp20) cc_final: 0.7036 (pp20) REVERT: I 321 PHE cc_start: 0.8044 (m-10) cc_final: 0.7738 (m-10) REVERT: I 347 GLN cc_start: 0.7353 (tm-30) cc_final: 0.6969 (tm-30) REVERT: I 378 ASP cc_start: 0.6675 (p0) cc_final: 0.6442 (p0) REVERT: I 388 HIS cc_start: 0.7070 (m90) cc_final: 0.6839 (m90) REVERT: K 382 LEU cc_start: 0.0346 (OUTLIER) cc_final: -0.0014 (mm) REVERT: B 47 ASP cc_start: 0.7238 (m-30) cc_final: 0.6942 (m-30) REVERT: B 54 ARG cc_start: 0.7415 (OUTLIER) cc_final: 0.7090 (mtp85) REVERT: B 58 SER cc_start: 0.8223 (t) cc_final: 0.7945 (p) REVERT: B 62 LEU cc_start: 0.8430 (tp) cc_final: 0.8209 (tt) REVERT: B 83 LYS cc_start: 0.8116 (mtmm) cc_final: 0.7907 (mtmt) REVERT: B 122 MET cc_start: 0.8115 (mmm) cc_final: 0.7310 (mmt) REVERT: B 141 GLN cc_start: 0.7542 (mm-40) cc_final: 0.7238 (mm110) REVERT: B 142 ASP cc_start: 0.7506 (t0) cc_final: 0.7150 (t70) REVERT: B 160 GLU cc_start: 0.7518 (mt-10) cc_final: 0.7222 (mt-10) REVERT: B 165 GLU cc_start: 0.7497 (mp0) cc_final: 0.7125 (mp0) REVERT: B 222 GLU cc_start: 0.7723 (mt-10) cc_final: 0.7208 (mt-10) REVERT: B 269 LEU cc_start: 0.8138 (OUTLIER) cc_final: 0.7903 (mt) REVERT: B 349 TYR cc_start: 0.7042 (m-10) cc_final: 0.6636 (m-10) REVERT: B 351 LYS cc_start: 0.8000 (mtmt) cc_final: 0.7486 (mtmt) REVERT: B 357 LEU cc_start: 0.7927 (mt) cc_final: 0.7635 (mp) REVERT: B 359 ASP cc_start: 0.7159 (t0) cc_final: 0.6873 (t0) REVERT: B 362 GLU cc_start: 0.7085 (mp0) cc_final: 0.6467 (mp0) REVERT: B 379 ARG cc_start: 0.7758 (mtm-85) cc_final: 0.7422 (mtt-85) REVERT: B 439 LYS cc_start: 0.7247 (mmpt) cc_final: 0.6906 (mmtm) REVERT: B 462 LYS cc_start: 0.8179 (ttpt) cc_final: 0.7833 (ttpp) REVERT: B 463 ASP cc_start: 0.7669 (m-30) cc_final: 0.7433 (m-30) REVERT: B 465 ASP cc_start: 0.7527 (t0) cc_final: 0.7004 (t0) REVERT: B 477 ARG cc_start: 0.7847 (OUTLIER) cc_final: 0.7518 (mtm-85) REVERT: B 513 TYR cc_start: 0.8295 (m-80) cc_final: 0.7870 (m-80) REVERT: B 527 GLN cc_start: 0.7873 (mt0) cc_final: 0.7637 (mt0) REVERT: B 571 LYS cc_start: 0.7690 (mttp) cc_final: 0.7334 (mttp) REVERT: B 718 GLU cc_start: 0.7700 (pt0) cc_final: 0.7115 (pp20) REVERT: B 742 ILE cc_start: 0.8477 (mt) cc_final: 0.8276 (mp) REVERT: B 777 LYS cc_start: 0.8139 (mtmm) cc_final: 0.7828 (mtpp) REVERT: B 780 LEU cc_start: 0.8020 (tp) cc_final: 0.7730 (tt) REVERT: B 789 THR cc_start: 0.8272 (OUTLIER) cc_final: 0.7877 (p) REVERT: B 820 GLU cc_start: 0.7378 (OUTLIER) cc_final: 0.7042 (tp30) REVERT: B 821 VAL cc_start: 0.8699 (t) cc_final: 0.8416 (p) REVERT: B 837 TYR cc_start: 0.8078 (m-80) cc_final: 0.7305 (m-80) REVERT: B 838 LYS cc_start: 0.7870 (mtpt) cc_final: 0.7567 (mtpp) REVERT: B 866 GLU cc_start: 0.7215 (OUTLIER) cc_final: 0.6877 (mp0) REVERT: B 900 TYR cc_start: 0.7552 (m-80) cc_final: 0.6379 (m-80) REVERT: B 901 GLN cc_start: 0.7806 (mt0) cc_final: 0.7561 (tt0) REVERT: B 913 ASP cc_start: 0.7096 (m-30) cc_final: 0.6771 (m-30) REVERT: B 915 LEU cc_start: 0.7608 (OUTLIER) cc_final: 0.7376 (mt) REVERT: B 925 LEU cc_start: 0.7651 (tt) cc_final: 0.7429 (tm) REVERT: B 971 ASP cc_start: 0.7402 (m-30) cc_final: 0.7017 (m-30) REVERT: B 1004 MET cc_start: 0.8081 (mmm) cc_final: 0.7851 (mmp) REVERT: B 1020 ASP cc_start: 0.7631 (p0) cc_final: 0.7428 (p0) REVERT: B 1021 LYS cc_start: 0.8387 (ttpp) cc_final: 0.8051 (ttpp) REVERT: B 1029 LYS cc_start: 0.7655 (tttt) cc_final: 0.7406 (tttt) REVERT: B 1030 GLU cc_start: 0.7263 (tt0) cc_final: 0.6979 (tt0) REVERT: B 1034 GLU cc_start: 0.7330 (tt0) cc_final: 0.7095 (tt0) REVERT: B 1051 MET cc_start: 0.7468 (mtp) cc_final: 0.7219 (mtm) REVERT: B 1079 GLU cc_start: 0.7291 (mt-10) cc_final: 0.6868 (mt-10) REVERT: B 1081 GLU cc_start: 0.7241 (tt0) cc_final: 0.6824 (tt0) REVERT: F 81 LYS cc_start: 0.8153 (ttmt) cc_final: 0.7734 (ttpp) REVERT: F 144 ARG cc_start: 0.6951 (OUTLIER) cc_final: 0.6399 (ttp80) REVERT: F 152 VAL cc_start: 0.8367 (t) cc_final: 0.8014 (m) REVERT: F 161 LEU cc_start: 0.7977 (tp) cc_final: 0.7625 (tt) REVERT: F 162 LEU cc_start: 0.7552 (mt) cc_final: 0.7344 (mp) REVERT: F 165 GLU cc_start: 0.7429 (mt-10) cc_final: 0.6928 (mp0) REVERT: F 166 GLU cc_start: 0.7456 (mt-10) cc_final: 0.7150 (mt-10) REVERT: F 327 LYS cc_start: 0.7943 (ttmt) cc_final: 0.7584 (ttpt) REVERT: F 338 TYR cc_start: 0.7493 (t80) cc_final: 0.7114 (t80) REVERT: F 343 GLU cc_start: 0.7193 (tt0) cc_final: 0.6936 (tt0) REVERT: F 358 PHE cc_start: 0.8105 (m-10) cc_final: 0.7812 (m-10) REVERT: F 372 MET cc_start: 0.8021 (OUTLIER) cc_final: 0.7771 (mmm) REVERT: F 375 ASP cc_start: 0.7039 (t70) cc_final: 0.6626 (t0) REVERT: F 415 ASP cc_start: 0.7686 (OUTLIER) cc_final: 0.7392 (p0) REVERT: F 423 ASN cc_start: 0.7460 (t0) cc_final: 0.6836 (t0) REVERT: F 428 LYS cc_start: 0.8364 (tttt) cc_final: 0.7781 (ttpp) REVERT: F 436 ARG cc_start: 0.7569 (mtp85) cc_final: 0.7300 (mtp85) REVERT: F 437 ASP cc_start: 0.7077 (m-30) cc_final: 0.6831 (m-30) REVERT: F 439 LYS cc_start: 0.7206 (mmtt) cc_final: 0.6873 (mmtp) REVERT: F 440 LEU cc_start: 0.8427 (OUTLIER) cc_final: 0.8174 (mp) REVERT: F 491 ASN cc_start: 0.7940 (t0) cc_final: 0.7202 (t0) REVERT: F 502 GLU cc_start: 0.7649 (tt0) cc_final: 0.7410 (tt0) REVERT: F 505 ARG cc_start: 0.7836 (OUTLIER) cc_final: 0.7559 (ptp-170) REVERT: F 527 GLN cc_start: 0.7737 (mt0) cc_final: 0.7330 (mt0) REVERT: F 564 LYS cc_start: 0.8492 (mtmt) cc_final: 0.8254 (mtpt) REVERT: F 584 ASP cc_start: 0.7010 (t0) cc_final: 0.6695 (t0) REVERT: F 587 MET cc_start: 0.7934 (mtm) cc_final: 0.7658 (mtp) REVERT: F 642 LYS cc_start: 0.7161 (ttpp) cc_final: 0.6918 (ttpp) REVERT: F 667 GLN cc_start: 0.7298 (mm-40) cc_final: 0.6973 (tt0) REVERT: F 684 SER cc_start: 0.8342 (p) cc_final: 0.7941 (t) REVERT: F 687 GLU cc_start: 0.6749 (tt0) cc_final: 0.6368 (tt0) REVERT: F 740 GLN cc_start: 0.7796 (mt0) cc_final: 0.7570 (mt0) REVERT: F 761 THR cc_start: 0.7428 (p) cc_final: 0.7046 (t) REVERT: F 767 GLU cc_start: 0.7431 (mm-30) cc_final: 0.7106 (mm-30) REVERT: F 780 LEU cc_start: 0.7851 (tt) cc_final: 0.7536 (tm) REVERT: F 790 GLN cc_start: 0.8018 (mt0) cc_final: 0.7423 (mt0) REVERT: F 811 THR cc_start: 0.7923 (OUTLIER) cc_final: 0.7674 (p) REVERT: F 835 ILE cc_start: 0.7766 (tt) cc_final: 0.7462 (tt) REVERT: F 845 ARG cc_start: 0.7380 (ttp-110) cc_final: 0.6921 (ptm-80) REVERT: F 846 GLU cc_start: 0.7178 (mm-30) cc_final: 0.6674 (mm-30) REVERT: F 864 ASN cc_start: 0.7809 (m-40) cc_final: 0.7414 (t0) REVERT: F 881 HIS cc_start: 0.7743 (t70) cc_final: 0.7177 (t70) REVERT: F 883 MET cc_start: 0.7573 (mtt) cc_final: 0.7163 (mtm) REVERT: F 898 ASP cc_start: 0.7581 (t0) cc_final: 0.6890 (t0) REVERT: F 914 ILE cc_start: 0.7606 (pt) cc_final: 0.7341 (mt) REVERT: F 951 ARG cc_start: 0.7769 (OUTLIER) cc_final: 0.7443 (mtm-85) REVERT: F 957 ILE cc_start: 0.7972 (OUTLIER) cc_final: 0.7662 (tt) REVERT: F 992 GLN cc_start: 0.7550 (OUTLIER) cc_final: 0.7140 (mp10) REVERT: F 1011 GLU cc_start: 0.7216 (tt0) cc_final: 0.7006 (tt0) REVERT: F 1063 ARG cc_start: 0.7241 (mmm-85) cc_final: 0.7002 (mmm-85) REVERT: F 1081 GLU cc_start: 0.7259 (tt0) cc_final: 0.6712 (tt0) REVERT: F 1083 LYS cc_start: 0.7641 (mmtm) cc_final: 0.6979 (mmtm) REVERT: F 1092 ILE cc_start: 0.6776 (OUTLIER) cc_final: 0.6518 (pp) REVERT: J 62 LEU cc_start: 0.7893 (tp) cc_final: 0.7641 (tt) REVERT: J 65 SER cc_start: 0.8294 (t) cc_final: 0.7793 (p) REVERT: J 74 LYS cc_start: 0.8091 (mmtp) cc_final: 0.7758 (mmmt) REVERT: J 80 GLN cc_start: 0.7564 (mt0) cc_final: 0.6932 (mt0) REVERT: J 81 LYS cc_start: 0.7728 (ttmt) cc_final: 0.7326 (ttmm) REVERT: J 85 GLN cc_start: 0.7257 (OUTLIER) cc_final: 0.7025 (tt0) REVERT: J 122 MET cc_start: 0.8158 (mmm) cc_final: 0.7957 (mmm) REVERT: J 165 GLU cc_start: 0.7812 (mp0) cc_final: 0.7502 (mp0) REVERT: J 223 ARG cc_start: 0.8022 (mmt90) cc_final: 0.7523 (mtt-85) REVERT: J 229 ASN cc_start: 0.7901 (m110) cc_final: 0.7627 (m110) REVERT: J 297 LEU cc_start: 0.8313 (mt) cc_final: 0.8040 (mm) REVERT: J 309 ASP cc_start: 0.7223 (t0) cc_final: 0.6999 (t0) REVERT: J 328 TYR cc_start: 0.7740 (m-80) cc_final: 0.7131 (m-80) REVERT: J 336 ASP cc_start: 0.7145 (t0) cc_final: 0.6912 (t0) REVERT: J 339 ARG cc_start: 0.7525 (mmt-90) cc_final: 0.7234 (mmm-85) REVERT: J 343 GLU cc_start: 0.6848 (tt0) cc_final: 0.6589 (tt0) REVERT: J 344 ASP cc_start: 0.7407 (t70) cc_final: 0.6969 (t0) REVERT: J 349 TYR cc_start: 0.7380 (m-10) cc_final: 0.6853 (m-10) REVERT: J 351 LYS cc_start: 0.8186 (mtmt) cc_final: 0.7695 (mtmm) REVERT: J 361 ILE cc_start: 0.7614 (OUTLIER) cc_final: 0.7388 (pt) REVERT: J 372 MET cc_start: 0.8087 (mmm) cc_final: 0.7832 (mmp) REVERT: J 383 LYS cc_start: 0.7839 (mtpp) cc_final: 0.7496 (mtpp) REVERT: J 388 TYR cc_start: 0.8264 (m-80) cc_final: 0.7939 (m-80) REVERT: J 391 LEU cc_start: 0.8350 (mt) cc_final: 0.8097 (mp) REVERT: J 396 LEU cc_start: 0.7541 (tt) cc_final: 0.7213 (tt) REVERT: J 406 VAL cc_start: 0.8162 (t) cc_final: 0.7932 (p) REVERT: J 411 TYR cc_start: 0.7836 (p90) cc_final: 0.7502 (p90) REVERT: J 416 PHE cc_start: 0.8122 (m-10) cc_final: 0.7898 (m-10) REVERT: J 423 ASN cc_start: 0.7435 (t0) cc_final: 0.7141 (p0) REVERT: J 428 LYS cc_start: 0.8098 (tttt) cc_final: 0.7704 (ttmm) REVERT: J 456 ASP cc_start: 0.7103 (m-30) cc_final: 0.6731 (m-30) REVERT: J 460 SER cc_start: 0.8107 (t) cc_final: 0.7755 (p) REVERT: J 462 LYS cc_start: 0.7566 (ttpt) cc_final: 0.7302 (ttpt) REVERT: J 474 LYS cc_start: 0.7413 (ptmm) cc_final: 0.6891 (ptmm) REVERT: J 475 ASP cc_start: 0.7485 (m-30) cc_final: 0.6649 (m-30) REVERT: J 491 ASN cc_start: 0.7641 (t0) cc_final: 0.7202 (t0) REVERT: J 502 GLU cc_start: 0.7382 (tt0) cc_final: 0.6974 (tt0) REVERT: J 555 ARG cc_start: 0.7057 (mtp180) cc_final: 0.6838 (mtp180) REVERT: J 603 GLN cc_start: 0.7600 (mt0) cc_final: 0.7209 (mt0) REVERT: J 622 ARG cc_start: 0.8360 (mtt-85) cc_final: 0.8103 (mtt-85) REVERT: J 625 ASN cc_start: 0.7864 (m110) cc_final: 0.7503 (m110) REVERT: J 637 MET cc_start: 0.7758 (tmm) cc_final: 0.7428 (ttp) REVERT: J 655 ARG cc_start: 0.7864 (mtt-85) cc_final: 0.7377 (mtt90) REVERT: J 669 ASP cc_start: 0.6828 (OUTLIER) cc_final: 0.6524 (t0) REVERT: J 740 GLN cc_start: 0.8057 (mt0) cc_final: 0.7726 (mt0) REVERT: J 750 ARG cc_start: 0.7534 (ptm160) cc_final: 0.6765 (ptm160) REVERT: J 767 GLU cc_start: 0.7281 (mm-30) cc_final: 0.7023 (mm-30) REVERT: J 768 ARG cc_start: 0.7744 (ttm110) cc_final: 0.7398 (ttm110) REVERT: J 772 ARG cc_start: 0.8076 (tpp80) cc_final: 0.7756 (mtm-85) REVERT: J 809 GLN cc_start: 0.7917 (mt0) cc_final: 0.7581 (mt0) REVERT: J 830 VAL cc_start: 0.8201 (t) cc_final: 0.7957 (p) REVERT: J 836 TYR cc_start: 0.7980 (m-80) cc_final: 0.7529 (m-80) REVERT: J 843 ASP cc_start: 0.7382 (t0) cc_final: 0.7091 (t0) REVERT: J 846 GLU cc_start: 0.7157 (mm-30) cc_final: 0.6242 (mm-30) REVERT: J 913 ASP cc_start: 0.7028 (m-30) cc_final: 0.6614 (m-30) REVERT: J 916 GLN cc_start: 0.8188 (mm110) cc_final: 0.7975 (mm-40) REVERT: J 923 CYS cc_start: 0.6616 (m) cc_final: 0.6343 (m) REVERT: J 925 LEU cc_start: 0.8188 (tt) cc_final: 0.7909 (tm) REVERT: J 929 GLN cc_start: 0.7903 (tp-100) cc_final: 0.7189 (tp-100) REVERT: J 958 VAL cc_start: 0.8163 (OUTLIER) cc_final: 0.7799 (p) REVERT: J 969 LEU cc_start: 0.8450 (mm) cc_final: 0.8243 (mm) REVERT: J 970 SER cc_start: 0.8449 (m) cc_final: 0.8053 (m) REVERT: J 974 MET cc_start: 0.6881 (ttm) cc_final: 0.6633 (ttm) REVERT: J 1001 GLU cc_start: 0.6761 (mt-10) cc_final: 0.6376 (mm-30) REVERT: J 1021 LYS cc_start: 0.8081 (mttt) cc_final: 0.7758 (mtmm) REVERT: J 1050 ASP cc_start: 0.7312 (t0) cc_final: 0.7022 (t70) REVERT: J 1051 MET cc_start: 0.7254 (mtp) cc_final: 0.6901 (ttm) REVERT: J 1052 THR cc_start: 0.7745 (p) cc_final: 0.7450 (p) REVERT: J 1071 LYS cc_start: 0.7693 (mttt) cc_final: 0.7284 (mtpm) REVERT: J 1079 GLU cc_start: 0.7201 (tt0) cc_final: 0.6945 (tt0) REVERT: J 1081 GLU cc_start: 0.7366 (tt0) cc_final: 0.6976 (tm-30) REVERT: J 1082 VAL cc_start: 0.8078 (m) cc_final: 0.6990 (m) REVERT: J 1083 LYS cc_start: 0.7753 (mmtm) cc_final: 0.6303 (mmtm) REVERT: N 61 LEU cc_start: 0.8613 (OUTLIER) cc_final: 0.8377 (mp) REVERT: N 81 LYS cc_start: 0.7880 (ttmt) cc_final: 0.7447 (mtmm) REVERT: N 104 ILE cc_start: 0.8041 (mt) cc_final: 0.7655 (tt) REVERT: N 105 ASP cc_start: 0.7133 (m-30) cc_final: 0.6925 (OUTLIER) REVERT: N 107 ASP cc_start: 0.7369 (p0) cc_final: 0.6964 (p0) REVERT: N 142 ASP cc_start: 0.7256 (t0) cc_final: 0.6729 (t0) REVERT: N 144 ARG cc_start: 0.7137 (ttm-80) cc_final: 0.6899 (ttm-80) REVERT: N 160 GLU cc_start: 0.7458 (OUTLIER) cc_final: 0.7166 (mt-10) REVERT: N 163 SER cc_start: 0.7612 (p) cc_final: 0.7316 (p) REVERT: N 165 GLU cc_start: 0.7130 (mp0) cc_final: 0.6914 (mp0) REVERT: N 222 GLU cc_start: 0.7147 (mt-10) cc_final: 0.6829 (mt-10) REVERT: N 274 ARG cc_start: 0.7032 (OUTLIER) cc_final: 0.6759 (mmt90) REVERT: N 317 LEU cc_start: 0.7909 (OUTLIER) cc_final: 0.7607 (tp) REVERT: N 318 ASP cc_start: 0.6897 (m-30) cc_final: 0.6676 (m-30) REVERT: N 331 LYS cc_start: 0.8455 (mttt) cc_final: 0.8157 (mttm) REVERT: N 344 ASP cc_start: 0.7824 (t70) cc_final: 0.7387 (t0) REVERT: N 355 ILE cc_start: 0.8413 (mm) cc_final: 0.8026 (mt) REVERT: N 381 ASN cc_start: 0.7944 (m-40) cc_final: 0.7589 (t0) REVERT: N 423 ASN cc_start: 0.7166 (t0) cc_final: 0.6434 (p0) REVERT: N 427 GLN cc_start: 0.8259 (mm110) cc_final: 0.8044 (mm110) REVERT: N 428 LYS cc_start: 0.8182 (tttt) cc_final: 0.7744 (ttpp) REVERT: N 462 LYS cc_start: 0.7908 (ttpt) cc_final: 0.7562 (ttpt) REVERT: N 597 ASP cc_start: 0.6933 (m-30) cc_final: 0.6671 (t0) REVERT: N 635 LEU cc_start: 0.8251 (OUTLIER) cc_final: 0.7827 (mm) REVERT: N 667 GLN cc_start: 0.7225 (OUTLIER) cc_final: 0.6984 (mm-40) REVERT: N 682 PHE cc_start: 0.8144 (m-80) cc_final: 0.7556 (m-80) REVERT: N 719 TRP cc_start: 0.8021 (m100) cc_final: 0.7821 (m100) REVERT: N 729 GLN cc_start: 0.8635 (tp40) cc_final: 0.8021 (tp40) REVERT: N 732 ASN cc_start: 0.8163 (OUTLIER) cc_final: 0.7848 (m110) REVERT: N 736 CYS cc_start: 0.8352 (OUTLIER) cc_final: 0.7460 (p) REVERT: N 740 GLN cc_start: 0.7982 (mt0) cc_final: 0.7380 (mt0) REVERT: N 755 PHE cc_start: 0.7386 (t80) cc_final: 0.6901 (t80) REVERT: N 757 THR cc_start: 0.8804 (t) cc_final: 0.8497 (p) REVERT: N 772 ARG cc_start: 0.7797 (mtp180) cc_final: 0.7492 (mtp85) REVERT: N 776 GLN cc_start: 0.8243 (mt0) cc_final: 0.7970 (mt0) REVERT: N 789 THR cc_start: 0.7940 (OUTLIER) cc_final: 0.7468 (p) REVERT: N 791 LYS cc_start: 0.7937 (mmtp) cc_final: 0.7329 (mmtp) REVERT: N 818 GLU cc_start: 0.7222 (mp0) cc_final: 0.6587 (mp0) REVERT: N 820 GLU cc_start: 0.7219 (OUTLIER) cc_final: 0.7006 (mm-30) REVERT: N 845 ARG cc_start: 0.7112 (ttp80) cc_final: 0.6910 (ttp80) REVERT: N 846 GLU cc_start: 0.7015 (mm-30) cc_final: 0.6344 (mm-30) REVERT: N 866 GLU cc_start: 0.7505 (mt-10) cc_final: 0.7218 (mp0) REVERT: N 871 MET cc_start: 0.7907 (mtt) cc_final: 0.7497 (mtt) REVERT: N 873 LYS cc_start: 0.7721 (mtmt) cc_final: 0.7500 (mtpp) REVERT: N 885 TYR cc_start: 0.7800 (t80) cc_final: 0.7129 (t80) REVERT: N 886 GLU cc_start: 0.7267 (tp30) cc_final: 0.6759 (tp30) REVERT: N 913 ASP cc_start: 0.7361 (m-30) cc_final: 0.6983 (m-30) REVERT: N 930 ILE cc_start: 0.7872 (mt) cc_final: 0.7551 (mp) REVERT: N 950 GLU cc_start: 0.7552 (mm-30) cc_final: 0.7103 (mt-10) REVERT: N 951 ARG cc_start: 0.7691 (OUTLIER) cc_final: 0.6729 (mtm110) REVERT: N 981 LEU cc_start: 0.7949 (mt) cc_final: 0.7654 (mp) REVERT: N 985 ASP cc_start: 0.7534 (OUTLIER) cc_final: 0.7221 (t0) REVERT: N 991 ASP cc_start: 0.7183 (t70) cc_final: 0.6645 (t70) REVERT: N 1004 MET cc_start: 0.7923 (tpp) cc_final: 0.7658 (mmp) REVERT: N 1017 GLU cc_start: 0.7124 (tt0) cc_final: 0.6694 (tm-30) REVERT: N 1034 GLU cc_start: 0.7138 (tt0) cc_final: 0.6851 (tt0) REVERT: N 1066 CYS cc_start: 0.7537 (m) cc_final: 0.7074 (t) REVERT: N 1081 GLU cc_start: 0.7312 (tt0) cc_final: 0.6863 (tm-30) outliers start: 312 outliers final: 166 residues processed: 1791 average time/residue: 1.4965 time to fit residues: 3475.9057 Evaluate side-chains 1792 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 209 poor density : 1583 time to evaluate : 5.459 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 MET Chi-restraints excluded: chain A residue 133 LEU Chi-restraints excluded: chain A residue 189 LYS Chi-restraints excluded: chain A residue 253 LYS Chi-restraints excluded: chain A residue 293 CYS Chi-restraints excluded: chain A residue 330 LEU Chi-restraints excluded: chain A residue 358 VAL Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 380 VAL Chi-restraints excluded: chain A residue 423 ILE Chi-restraints excluded: chain A residue 440 VAL Chi-restraints excluded: chain A residue 448 THR Chi-restraints excluded: chain A residue 516 THR Chi-restraints excluded: chain A residue 547 LEU Chi-restraints excluded: chain A residue 582 ILE Chi-restraints excluded: chain A residue 604 LEU Chi-restraints excluded: chain A residue 785 MET Chi-restraints excluded: chain A residue 789 MET Chi-restraints excluded: chain A residue 837 VAL Chi-restraints excluded: chain A residue 914 GLU Chi-restraints excluded: chain A residue 947 MET Chi-restraints excluded: chain A residue 1067 VAL Chi-restraints excluded: chain A residue 1163 LEU Chi-restraints excluded: chain A residue 1200 MET Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 374 THR Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 233 ASP Chi-restraints excluded: chain E residue 236 GLN Chi-restraints excluded: chain E residue 276 VAL Chi-restraints excluded: chain E residue 284 ILE Chi-restraints excluded: chain E residue 309 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 490 ASN Chi-restraints excluded: chain E residue 568 HIS 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 926 VAL Chi-restraints excluded: chain E residue 1101 THR 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 1187 LEU Chi-restraints excluded: chain E residue 1200 MET Chi-restraints excluded: chain G residue 374 THR Chi-restraints excluded: chain M residue 68 ASP Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 233 ASP Chi-restraints excluded: chain M residue 245 LEU Chi-restraints excluded: chain M residue 272 ASP Chi-restraints excluded: chain M residue 294 CYS Chi-restraints excluded: chain M residue 330 LEU Chi-restraints excluded: chain M residue 358 VAL Chi-restraints excluded: chain M residue 364 ASN Chi-restraints excluded: chain M residue 380 VAL Chi-restraints excluded: chain M residue 423 ILE Chi-restraints excluded: chain M residue 433 VAL Chi-restraints excluded: chain M residue 455 LEU Chi-restraints excluded: chain M residue 493 LYS Chi-restraints excluded: chain M residue 586 LEU Chi-restraints excluded: chain M residue 805 THR Chi-restraints excluded: chain M residue 898 MET Chi-restraints excluded: chain M residue 920 ILE Chi-restraints excluded: chain M residue 1200 MET Chi-restraints excluded: chain O residue 382 LEU Chi-restraints excluded: chain I residue 57 LEU Chi-restraints excluded: chain I residue 128 ASP Chi-restraints excluded: chain I residue 169 VAL Chi-restraints excluded: chain I residue 311 LEU Chi-restraints excluded: chain I residue 330 LEU Chi-restraints excluded: chain I residue 351 TYR Chi-restraints excluded: chain I residue 445 LEU Chi-restraints excluded: chain I residue 452 LYS 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 785 MET Chi-restraints excluded: chain I residue 789 MET Chi-restraints excluded: chain I residue 920 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 K residue 382 LEU Chi-restraints excluded: chain B residue 54 ARG Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 227 TYR Chi-restraints excluded: chain B residue 229 ASN Chi-restraints excluded: chain B residue 257 ASN Chi-restraints excluded: chain B residue 269 LEU Chi-restraints excluded: chain B residue 347 ARG Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 400 THR Chi-restraints excluded: chain B residue 477 ARG Chi-restraints excluded: chain B residue 523 VAL Chi-restraints excluded: chain B residue 581 ASP Chi-restraints excluded: chain B residue 775 SER Chi-restraints excluded: chain B residue 782 VAL Chi-restraints excluded: chain B residue 789 THR Chi-restraints excluded: chain B residue 810 VAL Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain B residue 866 GLU Chi-restraints excluded: chain B residue 869 SER Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 930 ILE 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 58 SER Chi-restraints excluded: chain F residue 61 LEU Chi-restraints excluded: chain F residue 88 LEU Chi-restraints excluded: chain F residue 105 ASP Chi-restraints excluded: chain F residue 144 ARG Chi-restraints excluded: chain F residue 227 TYR Chi-restraints excluded: chain F residue 234 LEU Chi-restraints excluded: chain F residue 297 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 372 MET Chi-restraints excluded: chain F residue 415 ASP 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 596 ASP Chi-restraints excluded: chain F residue 616 LEU Chi-restraints excluded: chain F residue 624 ASP 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 811 THR 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 957 ILE Chi-restraints excluded: chain F residue 992 GLN Chi-restraints excluded: chain F residue 1017 GLU Chi-restraints excluded: chain F residue 1022 VAL Chi-restraints excluded: chain F residue 1041 ARG Chi-restraints excluded: chain F residue 1092 ILE 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 270 ASP Chi-restraints excluded: chain J residue 334 LEU Chi-restraints excluded: chain J residue 361 ILE Chi-restraints excluded: chain J residue 395 VAL Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain J residue 583 SER Chi-restraints excluded: chain J residue 669 ASP Chi-restraints excluded: chain J residue 763 SER Chi-restraints excluded: chain J residue 782 VAL Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 845 ARG Chi-restraints excluded: chain J residue 867 LEU Chi-restraints excluded: chain J residue 888 GLN Chi-restraints excluded: chain J residue 897 LEU Chi-restraints excluded: chain J residue 958 VAL Chi-restraints excluded: chain J residue 994 GLN Chi-restraints excluded: chain J residue 1017 GLU Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain N residue 61 LEU Chi-restraints excluded: chain N residue 160 GLU Chi-restraints excluded: chain N residue 225 SER Chi-restraints excluded: chain N residue 227 TYR Chi-restraints excluded: chain N residue 270 ASP Chi-restraints excluded: chain N residue 274 ARG Chi-restraints excluded: chain N residue 317 LEU Chi-restraints excluded: chain N residue 432 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 582 LEU Chi-restraints excluded: chain N residue 584 ASP Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 593 LEU Chi-restraints excluded: chain N residue 634 ILE 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 667 GLN Chi-restraints excluded: chain N residue 732 ASN Chi-restraints excluded: chain N residue 736 CYS Chi-restraints excluded: chain N residue 782 VAL Chi-restraints excluded: chain N residue 789 THR Chi-restraints excluded: chain N residue 820 GLU Chi-restraints excluded: chain N residue 872 LEU Chi-restraints excluded: chain N residue 897 LEU Chi-restraints excluded: chain N residue 951 ARG Chi-restraints excluded: chain N residue 977 MET Chi-restraints excluded: chain N residue 985 ASP 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: 0.9990 chunk 314 optimal weight: 2.9990 chunk 469 optimal weight: 0.0970 chunk 236 optimal weight: 0.8980 chunk 154 optimal weight: 0.5980 chunk 152 optimal weight: 1.9990 chunk 500 optimal weight: 1.9990 chunk 535 optimal weight: 1.9990 chunk 388 optimal weight: 40.0000 chunk 73 optimal weight: 0.1980 chunk 618 optimal weight: 0.9980 overall best weight: 0.5578 ------------------------------------------------------------------------------- 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 243 ASN ** A 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 20 GLN ** E 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 236 GLN E 239 GLN E 385 GLN ** E 489 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 527 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 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 198 ASN ** M 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 239 GLN M 243 ASN ** M 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 64 ASN I 198 ASN ** I 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 486 GLN B 612 HIS B 863 ASN B 888 GLN B 916 GLN B1056 ASN F 80 GLN ** F 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 532 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 612 HIS F 840 ASN ** J 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 433 ASN ** J 491 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 544 ASN ** J 667 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 715 ASN J 947 GLN N 229 ASN ** N 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 389 GLN N 732 ASN N 856 HIS N 947 GLN N 966 GLN N 989 ASN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6509 moved from start: 0.4412 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 67284 Z= 0.225 Angle : 0.603 16.992 91140 Z= 0.301 Chirality : 0.043 0.654 10172 Planarity : 0.005 0.079 11688 Dihedral : 5.885 127.030 9064 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 13.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.15 % Favored : 96.85 % Rotamer: Outliers : 3.99 % Allowed : 27.49 % Favored : 68.52 % 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: 0.25 (0.09), residues: 8108 helix: 0.77 (0.08), residues: 4096 sheet: -1.25 (0.27), residues: 288 loop : -0.29 (0.10), residues: 3724 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP E 332 HIS 0.012 0.001 HIS B 51 PHE 0.032 0.001 PHE I 524 TYR 0.035 0.001 TYR N 900 ARG 0.019 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 1942 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 289 poor density : 1653 time to evaluate : 5.670 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 ARG cc_start: 0.7267 (mtp-110) cc_final: 0.7039 (mtp-110) REVERT: A 14 TYR cc_start: 0.8357 (m-80) cc_final: 0.8118 (m-80) REVERT: A 64 ASN cc_start: 0.7965 (m110) cc_final: 0.7754 (p0) REVERT: A 133 LEU cc_start: 0.8194 (OUTLIER) cc_final: 0.7972 (tp) REVERT: A 246 LEU cc_start: 0.8146 (mt) cc_final: 0.7907 (mp) REVERT: A 286 LYS cc_start: 0.8099 (mttp) cc_final: 0.7868 (mttm) REVERT: A 352 LYS cc_start: 0.7664 (OUTLIER) cc_final: 0.7455 (tppp) REVERT: A 415 GLU cc_start: 0.7732 (mp0) cc_final: 0.7286 (mp0) REVERT: A 417 PHE cc_start: 0.8290 (m-80) cc_final: 0.8065 (m-80) REVERT: A 477 ARG cc_start: 0.7463 (mtm180) cc_final: 0.7199 (ptm160) REVERT: A 481 HIS cc_start: 0.7994 (m-70) cc_final: 0.7576 (m-70) REVERT: A 514 ARG cc_start: 0.8047 (mmm-85) cc_final: 0.7821 (mtt90) REVERT: A 878 GLN cc_start: 0.7480 (tm-30) cc_final: 0.7133 (tm130) REVERT: A 914 GLU cc_start: 0.5663 (OUTLIER) cc_final: 0.5368 (pm20) REVERT: A 915 MET cc_start: 0.6403 (mtm) cc_final: 0.6166 (mtp) REVERT: A 927 MET cc_start: 0.5527 (mmm) cc_final: 0.5292 (mtp) REVERT: A 1175 MET cc_start: 0.3706 (mpp) cc_final: 0.3475 (mpp) REVERT: E 10 ARG cc_start: 0.7490 (mtp-110) cc_final: 0.7120 (mtp-110) REVERT: E 23 LEU cc_start: 0.8474 (OUTLIER) cc_final: 0.8265 (mt) REVERT: E 67 ARG cc_start: 0.7483 (mtt-85) cc_final: 0.7100 (mtm-85) REVERT: E 236 GLN cc_start: 0.8226 (OUTLIER) cc_final: 0.8012 (tp40) REVERT: E 251 THR cc_start: 0.7864 (m) cc_final: 0.7636 (m) REVERT: E 254 GLU cc_start: 0.7620 (tt0) cc_final: 0.7025 (tt0) REVERT: E 277 GLU cc_start: 0.7558 (tp30) cc_final: 0.7287 (tp30) REVERT: E 322 GLU cc_start: 0.7432 (tm-30) cc_final: 0.7192 (tm-30) REVERT: E 454 ILE cc_start: 0.7471 (mp) cc_final: 0.7259 (mp) REVERT: E 1175 MET cc_start: 0.3000 (mpp) cc_final: 0.2600 (pmm) REVERT: E 1187 LEU cc_start: 0.6371 (OUTLIER) cc_final: 0.6162 (mp) REVERT: G 374 THR cc_start: 0.2758 (OUTLIER) cc_final: 0.2428 (t) REVERT: M 68 ASP cc_start: 0.7624 (OUTLIER) cc_final: 0.7228 (t0) REVERT: M 69 GLU cc_start: 0.7362 (mm-30) cc_final: 0.7077 (tm-30) REVERT: M 85 MET cc_start: 0.8445 (mmm) cc_final: 0.6997 (mmm) REVERT: M 135 LEU cc_start: 0.8348 (mm) cc_final: 0.7857 (mt) REVERT: M 195 SER cc_start: 0.7799 (p) cc_final: 0.7571 (p) REVERT: M 233 ASP cc_start: 0.7803 (OUTLIER) cc_final: 0.7531 (p0) REVERT: M 358 VAL cc_start: 0.5330 (OUTLIER) cc_final: 0.4361 (t) REVERT: M 477 ARG cc_start: 0.6774 (ptt180) cc_final: 0.6537 (ptm-80) REVERT: M 481 HIS cc_start: 0.7395 (m-70) cc_final: 0.6781 (m90) REVERT: M 511 TYR cc_start: 0.8082 (m-80) cc_final: 0.7363 (m-80) REVERT: M 598 ARG cc_start: 0.6402 (mmm-85) cc_final: 0.6178 (tmm-80) REVERT: M 1100 MET cc_start: -0.3018 (mtm) cc_final: -0.3499 (mtm) REVERT: M 1200 MET cc_start: 0.5615 (OUTLIER) cc_final: 0.5353 (mmm) REVERT: I 39 GLN cc_start: 0.7775 (mp10) cc_final: 0.7269 (mp10) REVERT: I 57 LEU cc_start: 0.8543 (OUTLIER) cc_final: 0.8310 (tp) REVERT: I 86 ARG cc_start: 0.7635 (mmm160) cc_final: 0.7043 (mtp85) REVERT: I 98 LYS cc_start: 0.8358 (OUTLIER) cc_final: 0.8056 (mmtt) REVERT: I 113 HIS cc_start: 0.8010 (m90) cc_final: 0.7758 (m90) REVERT: I 234 GLU cc_start: 0.7462 (mp0) cc_final: 0.7089 (mp0) REVERT: I 239 GLN cc_start: 0.7476 (tp40) cc_final: 0.7069 (tp-100) REVERT: I 277 GLU cc_start: 0.7364 (pp20) cc_final: 0.7104 (pp20) REVERT: I 291 TYR cc_start: 0.7032 (m-10) cc_final: 0.6723 (m-80) REVERT: I 321 PHE cc_start: 0.7971 (m-10) cc_final: 0.7656 (m-10) REVERT: I 331 PHE cc_start: 0.8069 (m-80) cc_final: 0.7457 (m-80) REVERT: I 347 GLN cc_start: 0.7385 (tm-30) cc_final: 0.7044 (tm-30) REVERT: I 477 ARG cc_start: 0.6480 (ptt180) cc_final: 0.6269 (ttp-170) REVERT: K 382 LEU cc_start: 0.0348 (OUTLIER) cc_final: -0.0025 (mm) REVERT: B 47 ASP cc_start: 0.7150 (m-30) cc_final: 0.6867 (m-30) REVERT: B 54 ARG cc_start: 0.7444 (mtp85) cc_final: 0.7095 (mtp85) REVERT: B 58 SER cc_start: 0.8269 (t) cc_final: 0.7971 (p) REVERT: B 122 MET cc_start: 0.8156 (mmm) cc_final: 0.7684 (mmm) REVERT: B 141 GLN cc_start: 0.7530 (mm-40) cc_final: 0.7309 (mm110) REVERT: B 142 ASP cc_start: 0.7551 (t0) cc_final: 0.7098 (t70) REVERT: B 160 GLU cc_start: 0.7533 (mt-10) cc_final: 0.7242 (mt-10) REVERT: B 165 GLU cc_start: 0.7505 (mp0) cc_final: 0.7122 (mp0) REVERT: B 222 GLU cc_start: 0.7725 (mt-10) cc_final: 0.7247 (mt-10) REVERT: B 344 ASP cc_start: 0.7827 (t70) cc_final: 0.7395 (t70) REVERT: B 349 TYR cc_start: 0.7051 (m-10) cc_final: 0.6620 (m-10) REVERT: B 351 LYS cc_start: 0.7999 (mtmt) cc_final: 0.7476 (mtmt) REVERT: B 357 LEU cc_start: 0.7931 (mt) cc_final: 0.7640 (mp) REVERT: B 359 ASP cc_start: 0.7193 (t0) cc_final: 0.6918 (t0) REVERT: B 379 ARG cc_start: 0.7797 (mtm-85) cc_final: 0.7463 (mtt-85) REVERT: B 439 LYS cc_start: 0.7215 (mmpt) cc_final: 0.6869 (mmtm) REVERT: B 462 LYS cc_start: 0.8188 (ttpt) cc_final: 0.7813 (ttpp) REVERT: B 463 ASP cc_start: 0.7704 (m-30) cc_final: 0.7385 (m-30) REVERT: B 465 ASP cc_start: 0.7544 (t0) cc_final: 0.7028 (t0) REVERT: B 477 ARG cc_start: 0.7858 (OUTLIER) cc_final: 0.7536 (mtm-85) REVERT: B 508 VAL cc_start: 0.7447 (p) cc_final: 0.7192 (t) REVERT: B 513 TYR cc_start: 0.8347 (m-80) cc_final: 0.7965 (m-80) REVERT: B 527 GLN cc_start: 0.7874 (mt0) cc_final: 0.7638 (mt0) REVERT: B 571 LYS cc_start: 0.7686 (mttp) cc_final: 0.7328 (mttp) REVERT: B 643 LYS cc_start: 0.7880 (OUTLIER) cc_final: 0.7552 (ttpp) REVERT: B 718 GLU cc_start: 0.7694 (pt0) cc_final: 0.7085 (pp20) REVERT: B 742 ILE cc_start: 0.8471 (mt) cc_final: 0.8241 (mp) REVERT: B 777 LYS cc_start: 0.8149 (mtmm) cc_final: 0.7834 (mtpp) REVERT: B 780 LEU cc_start: 0.8031 (tp) cc_final: 0.7748 (tt) REVERT: B 789 THR cc_start: 0.8319 (OUTLIER) cc_final: 0.7932 (p) REVERT: B 790 GLN cc_start: 0.8211 (mt0) cc_final: 0.7771 (mt0) REVERT: B 820 GLU cc_start: 0.7381 (OUTLIER) cc_final: 0.6917 (mp0) REVERT: B 821 VAL cc_start: 0.8674 (t) cc_final: 0.8403 (p) REVERT: B 829 ARG cc_start: 0.7142 (ttt-90) cc_final: 0.6879 (ttt-90) REVERT: B 837 TYR cc_start: 0.8101 (m-80) cc_final: 0.7295 (m-80) REVERT: B 838 LYS cc_start: 0.7939 (mtpt) cc_final: 0.7504 (mtpp) REVERT: B 866 GLU cc_start: 0.7190 (mt-10) cc_final: 0.6877 (mp0) REVERT: B 900 TYR cc_start: 0.7581 (m-80) cc_final: 0.6470 (m-80) REVERT: B 901 GLN cc_start: 0.7839 (mt0) cc_final: 0.7597 (tt0) REVERT: B 913 ASP cc_start: 0.7092 (m-30) cc_final: 0.6759 (m-30) REVERT: B 915 LEU cc_start: 0.7662 (OUTLIER) cc_final: 0.7385 (mt) REVERT: B 925 LEU cc_start: 0.7654 (OUTLIER) cc_final: 0.7133 (tm) REVERT: B 971 ASP cc_start: 0.7422 (m-30) cc_final: 0.7042 (m-30) REVERT: B 985 ASP cc_start: 0.7465 (t0) cc_final: 0.7131 (t0) REVERT: B 1004 MET cc_start: 0.8065 (mmm) cc_final: 0.7788 (mmt) REVERT: B 1020 ASP cc_start: 0.7623 (p0) cc_final: 0.7395 (p0) REVERT: B 1021 LYS cc_start: 0.8389 (ttpp) cc_final: 0.8085 (ttpp) REVERT: B 1029 LYS cc_start: 0.7673 (tttt) cc_final: 0.7431 (tttt) REVERT: B 1030 GLU cc_start: 0.7271 (tt0) cc_final: 0.6994 (tt0) REVERT: B 1034 GLU cc_start: 0.7353 (tt0) cc_final: 0.7106 (tt0) REVERT: B 1051 MET cc_start: 0.7478 (mtp) cc_final: 0.7262 (mtm) REVERT: B 1079 GLU cc_start: 0.7317 (mt-10) cc_final: 0.6970 (mt-10) REVERT: B 1081 GLU cc_start: 0.7268 (tt0) cc_final: 0.6846 (tt0) REVERT: F 81 LYS cc_start: 0.8152 (ttmt) cc_final: 0.7761 (ttpp) REVERT: F 144 ARG cc_start: 0.6998 (OUTLIER) cc_final: 0.6420 (ttp80) REVERT: F 152 VAL cc_start: 0.8368 (t) cc_final: 0.8046 (m) REVERT: F 161 LEU cc_start: 0.8011 (tp) cc_final: 0.7670 (tt) REVERT: F 165 GLU cc_start: 0.7426 (mt-10) cc_final: 0.6941 (mp0) REVERT: F 166 GLU cc_start: 0.7446 (mt-10) cc_final: 0.7156 (mt-10) REVERT: F 195 ASN cc_start: 0.8367 (p0) cc_final: 0.8121 (p0) REVERT: F 327 LYS cc_start: 0.7960 (ttmt) cc_final: 0.7619 (ttpt) REVERT: F 338 TYR cc_start: 0.7527 (t80) cc_final: 0.7129 (t80) REVERT: F 343 GLU cc_start: 0.7193 (tt0) cc_final: 0.6951 (tt0) REVERT: F 356 LYS cc_start: 0.8440 (tppt) cc_final: 0.8228 (tppt) REVERT: F 372 MET cc_start: 0.8091 (OUTLIER) cc_final: 0.7710 (mmm) REVERT: F 375 ASP cc_start: 0.7122 (t70) cc_final: 0.6704 (t0) REVERT: F 415 ASP cc_start: 0.7672 (OUTLIER) cc_final: 0.7390 (p0) REVERT: F 416 PHE cc_start: 0.7681 (m-80) cc_final: 0.7474 (m-80) REVERT: F 423 ASN cc_start: 0.7497 (t0) cc_final: 0.6804 (t0) REVERT: F 428 LYS cc_start: 0.8358 (tttt) cc_final: 0.7779 (ttpp) REVERT: F 436 ARG cc_start: 0.7577 (mtp85) cc_final: 0.7281 (mtp85) REVERT: F 439 LYS cc_start: 0.7007 (mmtt) cc_final: 0.6406 (mmtp) REVERT: F 440 LEU cc_start: 0.8453 (OUTLIER) cc_final: 0.8196 (mp) REVERT: F 486 GLN cc_start: 0.7804 (OUTLIER) cc_final: 0.7552 (mt0) REVERT: F 491 ASN cc_start: 0.7897 (t0) cc_final: 0.7148 (t0) REVERT: F 502 GLU cc_start: 0.7661 (tt0) cc_final: 0.7440 (tt0) REVERT: F 527 GLN cc_start: 0.7717 (mt0) cc_final: 0.7324 (mt0) REVERT: F 564 LYS cc_start: 0.8508 (mtmt) cc_final: 0.8242 (mtpt) REVERT: F 684 SER cc_start: 0.8285 (p) cc_final: 0.7953 (t) REVERT: F 687 GLU cc_start: 0.6741 (tt0) cc_final: 0.6376 (tt0) REVERT: F 761 THR cc_start: 0.7419 (p) cc_final: 0.7047 (t) REVERT: F 767 GLU cc_start: 0.7455 (mm-30) cc_final: 0.7045 (mm-30) REVERT: F 780 LEU cc_start: 0.7896 (tt) cc_final: 0.7575 (tm) REVERT: F 790 GLN cc_start: 0.7991 (mt0) cc_final: 0.7512 (mt0) REVERT: F 811 THR cc_start: 0.7817 (OUTLIER) cc_final: 0.7579 (p) REVERT: F 835 ILE cc_start: 0.7763 (tt) cc_final: 0.7458 (tt) REVERT: F 845 ARG cc_start: 0.7408 (ttp-110) cc_final: 0.6899 (ptm-80) REVERT: F 846 GLU cc_start: 0.7184 (mm-30) cc_final: 0.6711 (mm-30) REVERT: F 864 ASN cc_start: 0.7807 (m-40) cc_final: 0.7457 (t0) REVERT: F 883 MET cc_start: 0.7595 (mtt) cc_final: 0.7184 (mtm) REVERT: F 898 ASP cc_start: 0.7599 (t0) cc_final: 0.6920 (t0) REVERT: F 914 ILE cc_start: 0.7603 (pt) cc_final: 0.7321 (mt) REVERT: F 951 ARG cc_start: 0.7722 (OUTLIER) cc_final: 0.7425 (mtm-85) REVERT: F 957 ILE cc_start: 0.8032 (OUTLIER) cc_final: 0.7669 (tt) REVERT: F 975 TYR cc_start: 0.7594 (m-80) cc_final: 0.7117 (m-80) REVERT: F 992 GLN cc_start: 0.7563 (OUTLIER) cc_final: 0.7148 (mp10) REVERT: F 1011 GLU cc_start: 0.7215 (tt0) cc_final: 0.6989 (tt0) REVERT: F 1063 ARG cc_start: 0.7282 (mmm-85) cc_final: 0.7071 (mmm-85) REVERT: F 1081 GLU cc_start: 0.7231 (tt0) cc_final: 0.7024 (tt0) REVERT: F 1092 ILE cc_start: 0.6997 (OUTLIER) cc_final: 0.6723 (pp) REVERT: J 65 SER cc_start: 0.8269 (t) cc_final: 0.7764 (p) REVERT: J 74 LYS cc_start: 0.8158 (mmtp) cc_final: 0.7840 (mmmt) REVERT: J 81 LYS cc_start: 0.7655 (ttmt) cc_final: 0.7414 (ttmm) REVERT: J 122 MET cc_start: 0.8184 (mmm) cc_final: 0.7935 (mmp) REVERT: J 165 GLU cc_start: 0.7810 (mp0) cc_final: 0.7498 (mp0) REVERT: J 223 ARG cc_start: 0.8029 (mmt90) cc_final: 0.7506 (mtt-85) REVERT: J 229 ASN cc_start: 0.7908 (m110) cc_final: 0.7650 (m110) REVERT: J 297 LEU cc_start: 0.8305 (mt) cc_final: 0.8056 (mm) REVERT: J 309 ASP cc_start: 0.7214 (t0) cc_final: 0.7014 (t0) REVERT: J 336 ASP cc_start: 0.7148 (t0) cc_final: 0.6907 (t0) REVERT: J 339 ARG cc_start: 0.7466 (mmt-90) cc_final: 0.7194 (mmm-85) REVERT: J 343 GLU cc_start: 0.6939 (tt0) cc_final: 0.6715 (tt0) REVERT: J 344 ASP cc_start: 0.7402 (t70) cc_final: 0.7009 (t0) REVERT: J 349 TYR cc_start: 0.7353 (m-10) cc_final: 0.6883 (m-10) REVERT: J 351 LYS cc_start: 0.8181 (mtmt) cc_final: 0.7734 (mtmm) REVERT: J 361 ILE cc_start: 0.7638 (OUTLIER) cc_final: 0.7438 (pt) REVERT: J 372 MET cc_start: 0.8081 (mmm) cc_final: 0.7811 (mmp) REVERT: J 383 LYS cc_start: 0.7874 (mtpp) cc_final: 0.7534 (mtpp) REVERT: J 391 LEU cc_start: 0.8359 (mt) cc_final: 0.8089 (mp) REVERT: J 396 LEU cc_start: 0.7586 (tt) cc_final: 0.7255 (tt) REVERT: J 406 VAL cc_start: 0.8211 (t) cc_final: 0.7995 (p) REVERT: J 411 TYR cc_start: 0.7838 (p90) cc_final: 0.7529 (p90) REVERT: J 423 ASN cc_start: 0.7439 (t0) cc_final: 0.7195 (p0) REVERT: J 428 LYS cc_start: 0.8079 (tttt) cc_final: 0.7739 (ttmm) REVERT: J 456 ASP cc_start: 0.7096 (m-30) cc_final: 0.6729 (m-30) REVERT: J 460 SER cc_start: 0.8119 (t) cc_final: 0.7776 (p) REVERT: J 462 LYS cc_start: 0.7588 (ttpt) cc_final: 0.7351 (ttpt) REVERT: J 474 LYS cc_start: 0.7393 (ptmm) cc_final: 0.6891 (ptmm) REVERT: J 475 ASP cc_start: 0.7491 (m-30) cc_final: 0.6651 (m-30) REVERT: J 491 ASN cc_start: 0.7634 (t0) cc_final: 0.7192 (t0) REVERT: J 502 GLU cc_start: 0.7399 (tt0) cc_final: 0.6983 (tt0) REVERT: J 555 ARG cc_start: 0.6989 (mtp180) cc_final: 0.6754 (mtp180) REVERT: J 603 GLN cc_start: 0.7640 (mt0) cc_final: 0.7252 (mt0) REVERT: J 614 ARG cc_start: 0.7839 (mtt-85) cc_final: 0.7615 (mtt-85) REVERT: J 637 MET cc_start: 0.7778 (tmm) cc_final: 0.7452 (ttp) REVERT: J 740 GLN cc_start: 0.8030 (mt0) cc_final: 0.7636 (mt0) REVERT: J 750 ARG cc_start: 0.7565 (ptm160) cc_final: 0.6753 (ptm160) REVERT: J 755 PHE cc_start: 0.7360 (t80) cc_final: 0.6849 (t80) REVERT: J 767 GLU cc_start: 0.7305 (mm-30) cc_final: 0.7042 (mm-30) REVERT: J 768 ARG cc_start: 0.7760 (ttm110) cc_final: 0.7415 (ttm110) REVERT: J 772 ARG cc_start: 0.8074 (tpp80) cc_final: 0.7758 (mtm-85) REVERT: J 830 VAL cc_start: 0.8203 (t) cc_final: 0.7958 (p) REVERT: J 836 TYR cc_start: 0.8007 (m-80) cc_final: 0.7581 (m-80) REVERT: J 843 ASP cc_start: 0.7395 (t0) cc_final: 0.7096 (t0) REVERT: J 846 GLU cc_start: 0.7223 (mm-30) cc_final: 0.6342 (mm-30) REVERT: J 865 PRO cc_start: 0.8383 (Cg_endo) cc_final: 0.8142 (Cg_exo) REVERT: J 886 GLU cc_start: 0.7223 (tp30) cc_final: 0.6835 (tp30) REVERT: J 913 ASP cc_start: 0.7022 (m-30) cc_final: 0.6615 (m-30) REVERT: J 916 GLN cc_start: 0.8235 (mm110) cc_final: 0.8004 (mm-40) REVERT: J 925 LEU cc_start: 0.8253 (tt) cc_final: 0.7969 (tm) REVERT: J 929 GLN cc_start: 0.7887 (tp-100) cc_final: 0.7160 (tp-100) REVERT: J 958 VAL cc_start: 0.8157 (OUTLIER) cc_final: 0.7804 (p) REVERT: J 970 SER cc_start: 0.8424 (m) cc_final: 0.8034 (m) REVERT: J 974 MET cc_start: 0.6927 (ttm) cc_final: 0.6662 (ttm) REVERT: J 977 MET cc_start: 0.7051 (mmm) cc_final: 0.6821 (tpp) REVERT: J 1001 GLU cc_start: 0.6821 (mt-10) cc_final: 0.6390 (mm-30) REVERT: J 1021 LYS cc_start: 0.8063 (mttt) cc_final: 0.7743 (mtmm) REVERT: J 1050 ASP cc_start: 0.7340 (t0) cc_final: 0.7046 (t70) REVERT: J 1051 MET cc_start: 0.7272 (mtp) cc_final: 0.6903 (ttm) REVERT: J 1052 THR cc_start: 0.7749 (p) cc_final: 0.7446 (p) REVERT: J 1071 LYS cc_start: 0.7729 (mttt) cc_final: 0.7303 (mtpm) REVERT: J 1079 GLU cc_start: 0.7211 (tt0) cc_final: 0.6936 (tt0) REVERT: J 1081 GLU cc_start: 0.7352 (tt0) cc_final: 0.6978 (tm-30) REVERT: J 1082 VAL cc_start: 0.8065 (m) cc_final: 0.6975 (m) REVERT: N 61 LEU cc_start: 0.8571 (OUTLIER) cc_final: 0.8325 (mp) REVERT: N 81 LYS cc_start: 0.7887 (ttmt) cc_final: 0.7451 (mtmm) REVERT: N 104 ILE cc_start: 0.8018 (mt) cc_final: 0.7615 (tt) REVERT: N 105 ASP cc_start: 0.7043 (m-30) cc_final: 0.6503 (m-30) REVERT: N 142 ASP cc_start: 0.7288 (t0) cc_final: 0.6726 (t0) REVERT: N 144 ARG cc_start: 0.7173 (ttm-80) cc_final: 0.6928 (ttm-80) REVERT: N 163 SER cc_start: 0.7654 (p) cc_final: 0.7301 (p) REVERT: N 165 GLU cc_start: 0.7125 (mp0) cc_final: 0.6881 (mp0) REVERT: N 211 ARG cc_start: 0.7858 (mmm-85) cc_final: 0.7645 (mmt90) REVERT: N 274 ARG cc_start: 0.7031 (OUTLIER) cc_final: 0.6802 (mmt90) REVERT: N 317 LEU cc_start: 0.7917 (OUTLIER) cc_final: 0.7620 (tp) REVERT: N 318 ASP cc_start: 0.6936 (m-30) cc_final: 0.6736 (m-30) REVERT: N 331 LYS cc_start: 0.8477 (mttt) cc_final: 0.8157 (mttm) REVERT: N 344 ASP cc_start: 0.7782 (t70) cc_final: 0.7337 (t0) REVERT: N 355 ILE cc_start: 0.8434 (mm) cc_final: 0.8064 (mt) REVERT: N 381 ASN cc_start: 0.7936 (m-40) cc_final: 0.7568 (t0) REVERT: N 423 ASN cc_start: 0.7156 (t0) cc_final: 0.6426 (p0) REVERT: N 427 GLN cc_start: 0.8269 (mm110) cc_final: 0.8041 (mm110) REVERT: N 428 LYS cc_start: 0.8182 (tttt) cc_final: 0.7772 (ttpp) REVERT: N 462 LYS cc_start: 0.7903 (ttpt) cc_final: 0.7546 (ttpt) REVERT: N 475 ASP cc_start: 0.7203 (m-30) cc_final: 0.6618 (m-30) REVERT: N 597 ASP cc_start: 0.6934 (m-30) cc_final: 0.6677 (t0) REVERT: N 599 LYS cc_start: 0.7571 (mtmm) cc_final: 0.7361 (mttt) REVERT: N 635 LEU cc_start: 0.8180 (OUTLIER) cc_final: 0.7739 (mm) REVERT: N 667 GLN cc_start: 0.7220 (OUTLIER) cc_final: 0.7010 (mm-40) REVERT: N 682 PHE cc_start: 0.8149 (m-80) cc_final: 0.7565 (m-80) REVERT: N 729 GLN cc_start: 0.8672 (tp40) cc_final: 0.8047 (tp40) REVERT: N 730 LYS cc_start: 0.8200 (mttm) cc_final: 0.7911 (ttmt) REVERT: N 732 ASN cc_start: 0.8144 (OUTLIER) cc_final: 0.7870 (m110) REVERT: N 736 CYS cc_start: 0.8403 (OUTLIER) cc_final: 0.7566 (p) REVERT: N 740 GLN cc_start: 0.7982 (mt0) cc_final: 0.7379 (mt0) REVERT: N 755 PHE cc_start: 0.7419 (t80) cc_final: 0.6865 (t80) REVERT: N 757 THR cc_start: 0.8803 (t) cc_final: 0.8520 (p) REVERT: N 772 ARG cc_start: 0.7765 (mtp180) cc_final: 0.7465 (mtp85) REVERT: N 776 GLN cc_start: 0.8218 (mt0) cc_final: 0.7957 (mt0) REVERT: N 789 THR cc_start: 0.7958 (OUTLIER) cc_final: 0.7470 (p) REVERT: N 791 LYS cc_start: 0.7945 (mmtp) cc_final: 0.7335 (mmtp) REVERT: N 818 GLU cc_start: 0.7232 (mp0) cc_final: 0.6613 (mp0) REVERT: N 820 GLU cc_start: 0.7264 (OUTLIER) cc_final: 0.6982 (mm-30) REVERT: N 846 GLU cc_start: 0.6974 (mm-30) cc_final: 0.6395 (mm-30) REVERT: N 866 GLU cc_start: 0.7526 (mt-10) cc_final: 0.7222 (mp0) REVERT: N 871 MET cc_start: 0.7942 (mtt) cc_final: 0.7361 (mtt) REVERT: N 873 LYS cc_start: 0.7810 (mtmt) cc_final: 0.7585 (mtpp) REVERT: N 885 TYR cc_start: 0.7798 (t80) cc_final: 0.7032 (t80) REVERT: N 886 GLU cc_start: 0.7230 (tp30) cc_final: 0.6698 (tp30) REVERT: N 900 TYR cc_start: 0.7524 (m-10) cc_final: 0.7185 (m-10) REVERT: N 913 ASP cc_start: 0.7348 (m-30) cc_final: 0.6987 (m-30) REVERT: N 929 GLN cc_start: 0.7761 (OUTLIER) cc_final: 0.6830 (tm-30) REVERT: N 950 GLU cc_start: 0.7488 (mm-30) cc_final: 0.7136 (mt-10) REVERT: N 951 ARG cc_start: 0.7734 (OUTLIER) cc_final: 0.6769 (mtm110) REVERT: N 981 LEU cc_start: 0.7944 (mt) cc_final: 0.7644 (mp) REVERT: N 985 ASP cc_start: 0.7507 (OUTLIER) cc_final: 0.7211 (t0) REVERT: N 992 GLN cc_start: 0.7603 (mp10) cc_final: 0.7403 (mp10) REVERT: N 1004 MET cc_start: 0.7835 (tpp) cc_final: 0.7563 (mmp) REVERT: N 1017 GLU cc_start: 0.7167 (tt0) cc_final: 0.6720 (tm-30) REVERT: N 1039 GLN cc_start: 0.7325 (mm110) cc_final: 0.7076 (mp10) REVERT: N 1081 GLU cc_start: 0.7311 (tt0) cc_final: 0.6863 (tm-30) outliers start: 289 outliers final: 172 residues processed: 1807 average time/residue: 1.5231 time to fit residues: 3573.9622 Evaluate side-chains 1821 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 216 poor density : 1605 time to evaluate : 5.402 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 133 LEU Chi-restraints excluded: chain A residue 189 LYS Chi-restraints excluded: chain A residue 195 SER Chi-restraints excluded: chain A residue 253 LYS Chi-restraints excluded: chain A residue 293 CYS Chi-restraints excluded: chain A residue 318 LEU Chi-restraints excluded: chain A residue 330 LEU Chi-restraints excluded: chain A residue 352 LYS Chi-restraints excluded: chain A residue 358 VAL Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 380 VAL Chi-restraints excluded: chain A residue 423 ILE Chi-restraints excluded: chain A residue 440 VAL 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 789 MET Chi-restraints excluded: chain A residue 805 THR Chi-restraints excluded: chain A residue 837 VAL Chi-restraints excluded: chain A residue 877 THR Chi-restraints excluded: chain A residue 914 GLU Chi-restraints excluded: chain A residue 926 VAL Chi-restraints excluded: chain A residue 947 MET Chi-restraints excluded: chain A residue 1067 VAL Chi-restraints excluded: chain A residue 1145 ILE Chi-restraints excluded: chain A residue 1163 LEU Chi-restraints excluded: chain A residue 1200 MET Chi-restraints excluded: chain A residue 1211 VAL Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 374 THR Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 159 LEU Chi-restraints excluded: chain E residue 233 ASP Chi-restraints excluded: chain E residue 236 GLN Chi-restraints excluded: chain E residue 276 VAL Chi-restraints excluded: chain E residue 284 ILE Chi-restraints excluded: chain E residue 309 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 490 ASN Chi-restraints excluded: chain E residue 568 HIS Chi-restraints excluded: chain E residue 581 SER Chi-restraints excluded: chain E residue 591 ASP 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 926 VAL Chi-restraints excluded: chain E residue 1057 ARG Chi-restraints excluded: chain E residue 1101 THR 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 1187 LEU Chi-restraints excluded: chain E residue 1200 MET Chi-restraints excluded: chain G residue 374 THR Chi-restraints excluded: chain M residue 68 ASP Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 233 ASP Chi-restraints excluded: chain M residue 272 ASP Chi-restraints excluded: chain M residue 358 VAL Chi-restraints excluded: chain M residue 364 ASN Chi-restraints excluded: chain M residue 423 ILE Chi-restraints excluded: chain M residue 433 VAL Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain M residue 455 LEU Chi-restraints excluded: chain M residue 805 THR Chi-restraints excluded: chain M residue 898 MET Chi-restraints excluded: chain M residue 920 ILE Chi-restraints excluded: chain M residue 1200 MET Chi-restraints excluded: chain M residue 1211 VAL Chi-restraints excluded: chain O residue 382 LEU Chi-restraints excluded: chain I residue 57 LEU Chi-restraints excluded: chain I residue 98 LYS Chi-restraints excluded: chain I residue 128 ASP Chi-restraints excluded: chain I residue 169 VAL Chi-restraints excluded: chain I residue 294 CYS Chi-restraints excluded: chain I residue 311 LEU Chi-restraints excluded: chain I residue 318 LEU Chi-restraints excluded: chain I residue 330 LEU Chi-restraints excluded: chain I residue 351 TYR Chi-restraints excluded: chain I residue 445 LEU Chi-restraints excluded: chain I residue 452 LYS Chi-restraints excluded: chain I residue 492 MET 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 785 MET Chi-restraints excluded: chain I residue 789 MET Chi-restraints excluded: chain I residue 832 ILE Chi-restraints excluded: chain I residue 920 ILE 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 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 88 LEU Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 227 TYR Chi-restraints excluded: chain B residue 229 ASN Chi-restraints excluded: chain B residue 257 ASN Chi-restraints excluded: chain B residue 341 SER Chi-restraints excluded: chain B residue 347 ARG Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 477 ARG Chi-restraints excluded: chain B residue 523 VAL Chi-restraints excluded: chain B residue 643 LYS Chi-restraints excluded: chain B residue 775 SER Chi-restraints excluded: chain B residue 782 VAL Chi-restraints excluded: chain B residue 789 THR Chi-restraints excluded: chain B residue 810 VAL Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain B residue 869 SER Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 925 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 58 SER 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 144 ARG 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 297 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 372 MET Chi-restraints excluded: chain F residue 415 ASP Chi-restraints excluded: chain F residue 440 LEU Chi-restraints excluded: chain F residue 486 GLN 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 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 683 LYS 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 811 THR 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 957 ILE Chi-restraints excluded: chain F residue 992 GLN Chi-restraints excluded: chain F residue 1008 ILE Chi-restraints excluded: chain F residue 1020 ASP 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 F residue 1067 SER Chi-restraints excluded: chain F residue 1092 ILE 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 197 ASP Chi-restraints excluded: chain J residue 227 TYR Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 334 LEU Chi-restraints excluded: chain J residue 361 ILE Chi-restraints excluded: chain J residue 395 VAL Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain J residue 594 LEU Chi-restraints excluded: chain J residue 746 ILE Chi-restraints excluded: chain J residue 763 SER Chi-restraints excluded: chain J residue 782 VAL Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 845 ARG Chi-restraints excluded: chain J residue 888 GLN Chi-restraints excluded: chain J residue 958 VAL Chi-restraints excluded: chain J residue 994 GLN 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 61 LEU Chi-restraints excluded: chain N residue 225 SER Chi-restraints excluded: chain N residue 227 TYR Chi-restraints excluded: chain N residue 274 ARG Chi-restraints excluded: chain N residue 317 LEU Chi-restraints excluded: chain N residue 432 SER Chi-restraints excluded: chain N residue 467 VAL Chi-restraints excluded: chain N residue 474 LYS Chi-restraints excluded: chain N residue 523 VAL 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 667 GLN Chi-restraints excluded: chain N residue 732 ASN Chi-restraints excluded: chain N residue 736 CYS Chi-restraints excluded: chain N residue 782 VAL Chi-restraints excluded: chain N residue 789 THR Chi-restraints excluded: chain N residue 820 GLU Chi-restraints excluded: chain N residue 872 LEU Chi-restraints excluded: chain N residue 897 LEU Chi-restraints excluded: chain N residue 929 GLN Chi-restraints excluded: chain N residue 951 ARG Chi-restraints excluded: chain N residue 958 VAL Chi-restraints excluded: chain N residue 977 MET Chi-restraints excluded: chain N residue 985 ASP 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: 0.8980 chunk 753 optimal weight: 0.5980 chunk 687 optimal weight: 1.9990 chunk 732 optimal weight: 2.9990 chunk 441 optimal weight: 0.9980 chunk 319 optimal weight: 0.7980 chunk 575 optimal weight: 0.9990 chunk 224 optimal weight: 0.0870 chunk 662 optimal weight: 1.9990 chunk 693 optimal weight: 0.9990 chunk 730 optimal weight: 0.0370 overall best weight: 0.4836 ------------------------------------------------------------------------------- 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 243 ASN ** A 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 615 HIS ** A1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 20 GLN ** E 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 236 GLN E 239 GLN E 489 ASN ** E 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 559 GLN ** E1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 198 ASN ** M 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 590 GLN I 64 ASN ** I 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 427 ASN I 948 ASN ** 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 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 486 GLN ** B 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 612 HIS B 840 ASN B 863 ASN B 888 GLN 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 532 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 612 HIS F 840 ASN ** J 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 433 ASN J 468 GLN ** J 491 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 544 ASN ** J 667 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 947 GLN N 137 GLN N 229 ASN N 389 GLN N 491 ASN ** N 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 732 ASN N 947 GLN N 966 GLN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6504 moved from start: 0.4516 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 67284 Z= 0.211 Angle : 0.605 16.082 91140 Z= 0.302 Chirality : 0.043 0.517 10172 Planarity : 0.005 0.099 11688 Dihedral : 5.824 128.312 9062 Min Nonbonded Distance : 2.074 Molprobity Statistics. All-atom Clashscore : 13.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.15 % Favored : 96.85 % Rotamer: Outliers : 3.66 % Allowed : 28.15 % Favored : 68.19 % 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: 0.25 (0.09), residues: 8108 helix: 0.81 (0.08), residues: 4084 sheet: -1.22 (0.28), residues: 288 loop : -0.34 (0.10), residues: 3736 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP E 332 HIS 0.012 0.001 HIS B 51 PHE 0.029 0.002 PHE M 331 TYR 0.026 0.001 TYR N 900 ARG 0.019 0.001 ARG B 288 *********************** 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 1899 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 265 poor density : 1634 time to evaluate : 5.594 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: 0.7260 (mtp-110) cc_final: 0.7011 (mtp-110) REVERT: A 14 TYR cc_start: 0.8359 (m-80) cc_final: 0.8038 (m-80) REVERT: A 133 LEU cc_start: 0.8180 (OUTLIER) cc_final: 0.7952 (tp) REVERT: A 246 LEU cc_start: 0.8154 (mt) cc_final: 0.7890 (mp) REVERT: A 318 LEU cc_start: 0.8912 (mt) cc_final: 0.8695 (tp) REVERT: A 415 GLU cc_start: 0.7729 (mp0) cc_final: 0.7257 (mp0) REVERT: A 417 PHE cc_start: 0.8285 (m-80) cc_final: 0.8051 (m-80) REVERT: A 477 ARG cc_start: 0.7461 (mtm180) cc_final: 0.6966 (mtp-110) REVERT: A 481 HIS cc_start: 0.7976 (m-70) cc_final: 0.7572 (m-70) REVERT: A 514 ARG cc_start: 0.8030 (mmm-85) cc_final: 0.7816 (mtt90) REVERT: A 850 HIS cc_start: 0.7570 (m90) cc_final: 0.6895 (m-70) REVERT: A 878 GLN cc_start: 0.7505 (tm-30) cc_final: 0.7151 (tm130) REVERT: A 914 GLU cc_start: 0.5663 (OUTLIER) cc_final: 0.5357 (pm20) REVERT: A 915 MET cc_start: 0.6403 (mtm) cc_final: 0.6155 (mtp) REVERT: E 10 ARG cc_start: 0.7483 (mtp-110) cc_final: 0.7109 (mtp-110) REVERT: E 67 ARG cc_start: 0.7477 (mtt-85) cc_final: 0.7100 (mtm-85) REVERT: E 234 GLU cc_start: 0.7861 (OUTLIER) cc_final: 0.7648 (mm-30) REVERT: E 277 GLU cc_start: 0.7550 (tp30) cc_final: 0.7280 (tp30) REVERT: E 323 ASN cc_start: 0.7543 (OUTLIER) cc_final: 0.7279 (m-40) REVERT: E 542 MET cc_start: 0.6500 (mtm) cc_final: 0.6156 (mtm) REVERT: E 1175 MET cc_start: 0.2982 (mpp) cc_final: 0.2606 (pmm) REVERT: E 1187 LEU cc_start: 0.6384 (OUTLIER) cc_final: 0.6176 (mp) REVERT: G 374 THR cc_start: 0.2793 (OUTLIER) cc_final: 0.2468 (t) REVERT: M 68 ASP cc_start: 0.7642 (OUTLIER) cc_final: 0.7210 (t0) REVERT: M 69 GLU cc_start: 0.7296 (mm-30) cc_final: 0.7093 (mm-30) REVERT: M 85 MET cc_start: 0.8467 (mmm) cc_final: 0.6948 (mmm) REVERT: M 93 ILE cc_start: 0.8710 (mm) cc_final: 0.8306 (mt) REVERT: M 135 LEU cc_start: 0.8220 (mm) cc_final: 0.7715 (mt) REVERT: M 195 SER cc_start: 0.7775 (p) cc_final: 0.7558 (p) REVERT: M 196 GLU cc_start: 0.6256 (tp30) cc_final: 0.6024 (tp30) REVERT: M 233 ASP cc_start: 0.7768 (OUTLIER) cc_final: 0.7532 (p0) REVERT: M 358 VAL cc_start: 0.5239 (OUTLIER) cc_final: 0.4261 (t) REVERT: M 477 ARG cc_start: 0.6762 (ptt180) cc_final: 0.6374 (ptm-80) REVERT: M 481 HIS cc_start: 0.7388 (m-70) cc_final: 0.6782 (m90) REVERT: M 511 TYR cc_start: 0.7942 (m-80) cc_final: 0.7250 (m-80) REVERT: M 598 ARG cc_start: 0.6380 (mmm-85) cc_final: 0.6161 (tmm-80) REVERT: M 1100 MET cc_start: -0.3028 (mtm) cc_final: -0.3487 (mtm) REVERT: M 1200 MET cc_start: 0.5624 (OUTLIER) cc_final: 0.5357 (mmm) REVERT: I 39 GLN cc_start: 0.7774 (mp10) cc_final: 0.7290 (mp10) REVERT: I 57 LEU cc_start: 0.8532 (OUTLIER) cc_final: 0.8298 (tp) REVERT: I 86 ARG cc_start: 0.7617 (mmm160) cc_final: 0.7021 (mtp85) REVERT: I 113 HIS cc_start: 0.8046 (m90) cc_final: 0.7795 (m90) REVERT: I 234 GLU cc_start: 0.7459 (mp0) cc_final: 0.7120 (mp0) REVERT: I 239 GLN cc_start: 0.7497 (tp40) cc_final: 0.7024 (tp-100) REVERT: I 277 GLU cc_start: 0.7358 (pp20) cc_final: 0.7092 (pp20) REVERT: I 291 TYR cc_start: 0.6901 (m-10) cc_final: 0.6634 (m-80) REVERT: I 321 PHE cc_start: 0.8008 (m-10) cc_final: 0.7743 (m-10) REVERT: I 331 PHE cc_start: 0.8067 (m-80) cc_final: 0.7480 (m-80) REVERT: I 347 GLN cc_start: 0.7374 (tm-30) cc_final: 0.7021 (tm-30) REVERT: I 388 HIS cc_start: 0.7193 (m90) cc_final: 0.6973 (m90) REVERT: I 947 MET cc_start: -0.2667 (OUTLIER) cc_final: -0.4625 (ttm) REVERT: K 382 LEU cc_start: 0.0363 (OUTLIER) cc_final: -0.0015 (mm) REVERT: B 47 ASP cc_start: 0.7152 (m-30) cc_final: 0.6869 (m-30) REVERT: B 54 ARG cc_start: 0.7442 (mtp85) cc_final: 0.7092 (mtp85) REVERT: B 58 SER cc_start: 0.8277 (t) cc_final: 0.7922 (p) REVERT: B 122 MET cc_start: 0.8167 (mmm) cc_final: 0.7685 (mmm) REVERT: B 141 GLN cc_start: 0.7522 (mm-40) cc_final: 0.7309 (mm110) REVERT: B 142 ASP cc_start: 0.7533 (t0) cc_final: 0.7075 (t70) REVERT: B 160 GLU cc_start: 0.7535 (mt-10) cc_final: 0.7248 (mt-10) REVERT: B 165 GLU cc_start: 0.7511 (mp0) cc_final: 0.7126 (mp0) REVERT: B 222 GLU cc_start: 0.7628 (mt-10) cc_final: 0.7428 (mt-10) REVERT: B 344 ASP cc_start: 0.7802 (t70) cc_final: 0.7272 (t0) REVERT: B 349 TYR cc_start: 0.7041 (m-10) cc_final: 0.6650 (m-10) REVERT: B 351 LYS cc_start: 0.8036 (mtmt) cc_final: 0.7525 (mtmt) REVERT: B 357 LEU cc_start: 0.7915 (mt) cc_final: 0.7626 (mp) REVERT: B 359 ASP cc_start: 0.7265 (t0) cc_final: 0.6993 (t0) REVERT: B 362 GLU cc_start: 0.7099 (mp0) cc_final: 0.6494 (mp0) REVERT: B 379 ARG cc_start: 0.7822 (mtm-85) cc_final: 0.7462 (mtt-85) REVERT: B 439 LYS cc_start: 0.7223 (mmpt) cc_final: 0.6758 (mmtm) REVERT: B 462 LYS cc_start: 0.8188 (ttpt) cc_final: 0.7840 (ttpp) REVERT: B 463 ASP cc_start: 0.7701 (m-30) cc_final: 0.7465 (m-30) REVERT: B 465 ASP cc_start: 0.7537 (t0) cc_final: 0.7034 (t0) REVERT: B 477 ARG cc_start: 0.7890 (OUTLIER) cc_final: 0.7562 (mtm-85) REVERT: B 508 VAL cc_start: 0.7426 (p) cc_final: 0.7172 (t) REVERT: B 513 TYR cc_start: 0.8365 (m-80) cc_final: 0.7971 (m-80) REVERT: B 527 GLN cc_start: 0.7874 (mt0) cc_final: 0.7643 (mt0) REVERT: B 571 LYS cc_start: 0.7684 (mttp) cc_final: 0.7329 (mttp) REVERT: B 643 LYS cc_start: 0.7842 (OUTLIER) cc_final: 0.7504 (ttpp) REVERT: B 718 GLU cc_start: 0.7693 (pt0) cc_final: 0.7082 (pp20) REVERT: B 742 ILE cc_start: 0.8477 (mt) cc_final: 0.8245 (mp) REVERT: B 777 LYS cc_start: 0.8148 (mtmm) cc_final: 0.7835 (mtpp) REVERT: B 780 LEU cc_start: 0.8034 (tp) cc_final: 0.7757 (tt) REVERT: B 789 THR cc_start: 0.8308 (OUTLIER) cc_final: 0.7931 (p) REVERT: B 790 GLN cc_start: 0.8231 (mt0) cc_final: 0.7817 (mt0) REVERT: B 820 GLU cc_start: 0.7394 (OUTLIER) cc_final: 0.7048 (mp0) REVERT: B 821 VAL cc_start: 0.8671 (t) cc_final: 0.8405 (p) REVERT: B 829 ARG cc_start: 0.7123 (ttt-90) cc_final: 0.6848 (ttt-90) REVERT: B 835 ILE cc_start: 0.8220 (tt) cc_final: 0.7690 (tp) REVERT: B 837 TYR cc_start: 0.8089 (m-80) cc_final: 0.7280 (m-80) REVERT: B 838 LYS cc_start: 0.8005 (mtpt) cc_final: 0.7716 (mtpp) REVERT: B 866 GLU cc_start: 0.7155 (OUTLIER) cc_final: 0.6827 (mp0) REVERT: B 900 TYR cc_start: 0.7541 (m-80) cc_final: 0.6433 (m-80) REVERT: B 901 GLN cc_start: 0.7864 (mt0) cc_final: 0.7629 (tt0) REVERT: B 913 ASP cc_start: 0.7079 (m-30) cc_final: 0.6749 (m-30) REVERT: B 915 LEU cc_start: 0.7669 (OUTLIER) cc_final: 0.7354 (mt) REVERT: B 971 ASP cc_start: 0.7410 (m-30) cc_final: 0.7037 (m-30) REVERT: B 985 ASP cc_start: 0.7461 (t0) cc_final: 0.7124 (t0) REVERT: B 1004 MET cc_start: 0.8061 (mmm) cc_final: 0.7783 (mmt) REVERT: B 1020 ASP cc_start: 0.7618 (p0) cc_final: 0.7374 (p0) REVERT: B 1021 LYS cc_start: 0.8369 (ttpp) cc_final: 0.7991 (ttpp) REVERT: B 1029 LYS cc_start: 0.7670 (tttt) cc_final: 0.7420 (tttt) REVERT: B 1030 GLU cc_start: 0.7281 (tt0) cc_final: 0.7008 (tt0) REVERT: B 1034 GLU cc_start: 0.7351 (tt0) cc_final: 0.7087 (tt0) REVERT: B 1051 MET cc_start: 0.7480 (mtp) cc_final: 0.7260 (mtm) REVERT: B 1079 GLU cc_start: 0.7288 (mt-10) cc_final: 0.6923 (mt-10) REVERT: B 1081 GLU cc_start: 0.7262 (tt0) cc_final: 0.6819 (tt0) REVERT: F 81 LYS cc_start: 0.8133 (ttmt) cc_final: 0.7748 (ttpp) REVERT: F 144 ARG cc_start: 0.6963 (OUTLIER) cc_final: 0.6386 (ttp80) REVERT: F 152 VAL cc_start: 0.8494 (t) cc_final: 0.8251 (m) REVERT: F 161 LEU cc_start: 0.7925 (tp) cc_final: 0.7539 (tt) REVERT: F 165 GLU cc_start: 0.7422 (mt-10) cc_final: 0.6940 (mp0) REVERT: F 166 GLU cc_start: 0.7456 (mt-10) cc_final: 0.7152 (mt-10) REVERT: F 195 ASN cc_start: 0.8359 (p0) cc_final: 0.8108 (p0) REVERT: F 327 LYS cc_start: 0.7956 (ttmt) cc_final: 0.7609 (ttpt) REVERT: F 338 TYR cc_start: 0.7531 (t80) cc_final: 0.7128 (t80) REVERT: F 343 GLU cc_start: 0.7219 (tt0) cc_final: 0.6922 (tt0) REVERT: F 362 GLU cc_start: 0.7434 (mp0) cc_final: 0.7205 (mp0) REVERT: F 372 MET cc_start: 0.8066 (OUTLIER) cc_final: 0.7713 (mmm) REVERT: F 375 ASP cc_start: 0.7072 (t70) cc_final: 0.6687 (t0) REVERT: F 415 ASP cc_start: 0.7664 (OUTLIER) cc_final: 0.7385 (p0) REVERT: F 423 ASN cc_start: 0.7571 (t0) cc_final: 0.6853 (t0) REVERT: F 427 GLN cc_start: 0.7858 (mp10) cc_final: 0.7455 (mp10) REVERT: F 428 LYS cc_start: 0.8360 (tttt) cc_final: 0.7775 (ttpp) REVERT: F 436 ARG cc_start: 0.7530 (mtp85) cc_final: 0.7267 (mtp85) REVERT: F 440 LEU cc_start: 0.8465 (OUTLIER) cc_final: 0.8193 (mp) REVERT: F 473 LEU cc_start: 0.8013 (tm) cc_final: 0.7638 (tp) REVERT: F 486 GLN cc_start: 0.7802 (OUTLIER) cc_final: 0.7540 (mt0) REVERT: F 491 ASN cc_start: 0.7921 (t0) cc_final: 0.7161 (t0) REVERT: F 502 GLU cc_start: 0.7650 (tt0) cc_final: 0.7445 (tt0) REVERT: F 505 ARG cc_start: 0.7827 (OUTLIER) cc_final: 0.7584 (ptp-170) REVERT: F 527 GLN cc_start: 0.7718 (mt0) cc_final: 0.7326 (mt0) REVERT: F 564 LYS cc_start: 0.8512 (mtmt) cc_final: 0.8261 (mtpt) REVERT: F 587 MET cc_start: 0.7954 (mtm) cc_final: 0.7693 (mtp) REVERT: F 589 GLN cc_start: 0.7372 (mp10) cc_final: 0.6902 (mt0) REVERT: F 631 PHE cc_start: 0.8175 (t80) cc_final: 0.7803 (t80) REVERT: F 667 GLN cc_start: 0.7367 (mt0) cc_final: 0.6965 (tt0) REVERT: F 684 SER cc_start: 0.8291 (p) cc_final: 0.7959 (t) REVERT: F 687 GLU cc_start: 0.6729 (tt0) cc_final: 0.6383 (tt0) REVERT: F 761 THR cc_start: 0.7425 (p) cc_final: 0.7053 (t) REVERT: F 767 GLU cc_start: 0.7454 (mm-30) cc_final: 0.7139 (mm-30) REVERT: F 780 LEU cc_start: 0.7904 (tt) cc_final: 0.7588 (tm) REVERT: F 790 GLN cc_start: 0.7998 (mt0) cc_final: 0.7467 (mt0) REVERT: F 811 THR cc_start: 0.7804 (OUTLIER) cc_final: 0.7568 (p) REVERT: F 835 ILE cc_start: 0.7776 (tt) cc_final: 0.7466 (tt) REVERT: F 845 ARG cc_start: 0.7378 (ttp-110) cc_final: 0.6857 (ptm-80) REVERT: F 846 GLU cc_start: 0.7183 (mm-30) cc_final: 0.6713 (mm-30) REVERT: F 864 ASN cc_start: 0.7799 (m-40) cc_final: 0.7476 (t0) REVERT: F 883 MET cc_start: 0.7583 (mtt) cc_final: 0.7196 (mtm) REVERT: F 898 ASP cc_start: 0.7612 (t0) cc_final: 0.7028 (t0) REVERT: F 914 ILE cc_start: 0.7557 (pt) cc_final: 0.7308 (mt) REVERT: F 951 ARG cc_start: 0.7719 (OUTLIER) cc_final: 0.7406 (mtm-85) REVERT: F 957 ILE cc_start: 0.8036 (OUTLIER) cc_final: 0.7687 (tt) REVERT: F 975 TYR cc_start: 0.7583 (m-80) cc_final: 0.7123 (m-80) REVERT: F 992 GLN cc_start: 0.7535 (OUTLIER) cc_final: 0.7132 (mp10) REVERT: F 1011 GLU cc_start: 0.7235 (tt0) cc_final: 0.7028 (tt0) REVERT: F 1081 GLU cc_start: 0.7243 (tt0) cc_final: 0.6926 (OUTLIER) REVERT: F 1092 ILE cc_start: 0.6981 (OUTLIER) cc_final: 0.6719 (pt) REVERT: J 65 SER cc_start: 0.8275 (t) cc_final: 0.7784 (p) REVERT: J 74 LYS cc_start: 0.8154 (mmtp) cc_final: 0.7786 (mmmt) REVERT: J 81 LYS cc_start: 0.7654 (ttmt) cc_final: 0.7366 (ttmm) REVERT: J 122 MET cc_start: 0.8200 (mmm) cc_final: 0.7955 (mmp) REVERT: J 159 ASP cc_start: 0.7438 (m-30) cc_final: 0.7096 (m-30) REVERT: J 165 GLU cc_start: 0.7815 (mp0) cc_final: 0.7486 (mp0) REVERT: J 223 ARG cc_start: 0.8025 (mmt90) cc_final: 0.7449 (mtt-85) REVERT: J 229 ASN cc_start: 0.7899 (m110) cc_final: 0.7647 (m110) REVERT: J 297 LEU cc_start: 0.8316 (mt) cc_final: 0.8079 (mm) REVERT: J 309 ASP cc_start: 0.7217 (t0) cc_final: 0.7008 (t0) REVERT: J 336 ASP cc_start: 0.7141 (t0) cc_final: 0.6866 (t0) REVERT: J 339 ARG cc_start: 0.7443 (mmt-90) cc_final: 0.7193 (mmm-85) REVERT: J 343 GLU cc_start: 0.6960 (tt0) cc_final: 0.6693 (tt0) REVERT: J 344 ASP cc_start: 0.7369 (t70) cc_final: 0.6966 (t0) REVERT: J 349 TYR cc_start: 0.7362 (m-10) cc_final: 0.6908 (m-10) REVERT: J 351 LYS cc_start: 0.8174 (mtmt) cc_final: 0.7726 (mtmm) REVERT: J 362 GLU cc_start: 0.7178 (mp0) cc_final: 0.6935 (mp0) REVERT: J 372 MET cc_start: 0.8080 (mmm) cc_final: 0.7792 (mmp) REVERT: J 383 LYS cc_start: 0.7864 (mtpp) cc_final: 0.7615 (mtpp) REVERT: J 391 LEU cc_start: 0.8352 (mt) cc_final: 0.8101 (mp) REVERT: J 396 LEU cc_start: 0.7569 (tt) cc_final: 0.7244 (tt) REVERT: J 406 VAL cc_start: 0.8221 (t) cc_final: 0.7997 (p) REVERT: J 411 TYR cc_start: 0.7842 (p90) cc_final: 0.7530 (p90) REVERT: J 423 ASN cc_start: 0.7432 (t0) cc_final: 0.7192 (p0) REVERT: J 428 LYS cc_start: 0.8078 (tttt) cc_final: 0.7734 (ttmm) REVERT: J 456 ASP cc_start: 0.7093 (m-30) cc_final: 0.6716 (m-30) REVERT: J 460 SER cc_start: 0.8114 (t) cc_final: 0.7783 (p) REVERT: J 462 LYS cc_start: 0.7586 (ttpt) cc_final: 0.7359 (ttpt) REVERT: J 474 LYS cc_start: 0.7378 (ptmm) cc_final: 0.6878 (ptmm) REVERT: J 475 ASP cc_start: 0.7469 (m-30) cc_final: 0.6627 (m-30) REVERT: J 491 ASN cc_start: 0.7642 (t0) cc_final: 0.7201 (t0) REVERT: J 502 GLU cc_start: 0.7414 (tt0) cc_final: 0.6998 (tt0) REVERT: J 521 GLN cc_start: 0.7461 (tt0) cc_final: 0.7225 (mt0) REVERT: J 555 ARG cc_start: 0.6963 (mtp180) cc_final: 0.6730 (mtp180) REVERT: J 603 GLN cc_start: 0.7637 (mt0) cc_final: 0.7254 (mt0) REVERT: J 614 ARG cc_start: 0.7839 (mtt-85) cc_final: 0.7577 (mtt-85) REVERT: J 740 GLN cc_start: 0.8009 (mt0) cc_final: 0.7583 (mt0) REVERT: J 750 ARG cc_start: 0.7591 (ptm160) cc_final: 0.6938 (ptm160) REVERT: J 755 PHE cc_start: 0.7349 (t80) cc_final: 0.6831 (t80) REVERT: J 767 GLU cc_start: 0.7310 (mm-30) cc_final: 0.7047 (mm-30) REVERT: J 768 ARG cc_start: 0.7757 (ttm110) cc_final: 0.7427 (ttm110) REVERT: J 772 ARG cc_start: 0.8078 (tpp80) cc_final: 0.7769 (mtm-85) REVERT: J 809 GLN cc_start: 0.7875 (mt0) cc_final: 0.7569 (mt0) REVERT: J 830 VAL cc_start: 0.8182 (t) cc_final: 0.7945 (p) REVERT: J 836 TYR cc_start: 0.8019 (m-80) cc_final: 0.7579 (m-80) REVERT: J 838 LYS cc_start: 0.7926 (mtmm) cc_final: 0.7642 (mtmm) REVERT: J 843 ASP cc_start: 0.7401 (t0) cc_final: 0.7103 (t0) REVERT: J 846 GLU cc_start: 0.7228 (mm-30) cc_final: 0.6348 (mm-30) REVERT: J 865 PRO cc_start: 0.8410 (Cg_endo) cc_final: 0.8177 (Cg_exo) REVERT: J 886 GLU cc_start: 0.7170 (tp30) cc_final: 0.6858 (tp30) REVERT: J 913 ASP cc_start: 0.7022 (m-30) cc_final: 0.6613 (m-30) REVERT: J 916 GLN cc_start: 0.8224 (mm110) cc_final: 0.8002 (mm-40) REVERT: J 925 LEU cc_start: 0.8256 (tt) cc_final: 0.7978 (tm) REVERT: J 929 GLN cc_start: 0.7903 (tp-100) cc_final: 0.7166 (tp-100) REVERT: J 958 VAL cc_start: 0.8162 (OUTLIER) cc_final: 0.7780 (p) REVERT: J 970 SER cc_start: 0.8399 (m) cc_final: 0.7988 (m) REVERT: J 974 MET cc_start: 0.6914 (ttm) cc_final: 0.6653 (ttm) REVERT: J 1001 GLU cc_start: 0.6799 (mt-10) cc_final: 0.6211 (mm-30) REVERT: J 1021 LYS cc_start: 0.8062 (mttt) cc_final: 0.7739 (mtmm) REVERT: J 1050 ASP cc_start: 0.7331 (t0) cc_final: 0.7069 (t70) REVERT: J 1051 MET cc_start: 0.7248 (mtp) cc_final: 0.6892 (ttm) REVERT: J 1052 THR cc_start: 0.7730 (p) cc_final: 0.7448 (p) REVERT: J 1071 LYS cc_start: 0.7675 (mttt) cc_final: 0.7251 (mtpm) REVERT: J 1079 GLU cc_start: 0.7181 (tt0) cc_final: 0.6900 (tt0) REVERT: J 1081 GLU cc_start: 0.7361 (tt0) cc_final: 0.6999 (tm-30) REVERT: J 1082 VAL cc_start: 0.8056 (m) cc_final: 0.7082 (m) REVERT: J 1083 LYS cc_start: 0.7744 (mmtm) cc_final: 0.6295 (mmtm) REVERT: N 61 LEU cc_start: 0.8610 (OUTLIER) cc_final: 0.8383 (mp) REVERT: N 81 LYS cc_start: 0.7879 (ttmt) cc_final: 0.7432 (mtmm) REVERT: N 104 ILE cc_start: 0.8001 (mt) cc_final: 0.7596 (tt) REVERT: N 105 ASP cc_start: 0.7006 (m-30) cc_final: 0.6443 (m-30) REVERT: N 142 ASP cc_start: 0.7296 (t0) cc_final: 0.6732 (t0) REVERT: N 144 ARG cc_start: 0.7162 (ttm-80) cc_final: 0.6935 (ttm-80) REVERT: N 163 SER cc_start: 0.7675 (p) cc_final: 0.7325 (p) REVERT: N 165 GLU cc_start: 0.7133 (mp0) cc_final: 0.6882 (mp0) REVERT: N 222 GLU cc_start: 0.7183 (mt-10) cc_final: 0.6861 (mt-10) REVERT: N 268 ASP cc_start: 0.7280 (t70) cc_final: 0.7010 (t0) REVERT: N 274 ARG cc_start: 0.7011 (OUTLIER) cc_final: 0.6792 (mmt90) REVERT: N 317 LEU cc_start: 0.7870 (OUTLIER) cc_final: 0.7594 (tp) REVERT: N 331 LYS cc_start: 0.8461 (mttt) cc_final: 0.8136 (mttm) REVERT: N 344 ASP cc_start: 0.7775 (t70) cc_final: 0.7330 (t0) REVERT: N 355 ILE cc_start: 0.8422 (mm) cc_final: 0.8053 (mt) REVERT: N 379 ARG cc_start: 0.7724 (mtp85) cc_final: 0.7430 (mtt-85) REVERT: N 381 ASN cc_start: 0.7922 (m-40) cc_final: 0.7559 (t0) REVERT: N 423 ASN cc_start: 0.7155 (t0) cc_final: 0.6489 (p0) REVERT: N 427 GLN cc_start: 0.8267 (mm110) cc_final: 0.8053 (mm110) REVERT: N 428 LYS cc_start: 0.8183 (tttt) cc_final: 0.7792 (ttpp) REVERT: N 462 LYS cc_start: 0.7897 (ttpt) cc_final: 0.7542 (ttpt) REVERT: N 475 ASP cc_start: 0.7190 (m-30) cc_final: 0.6592 (m-30) REVERT: N 555 ARG cc_start: 0.7134 (mtp180) cc_final: 0.6880 (mtm-85) REVERT: N 597 ASP cc_start: 0.6935 (m-30) cc_final: 0.6657 (t0) REVERT: N 635 LEU cc_start: 0.8215 (OUTLIER) cc_final: 0.7775 (mm) REVERT: N 667 GLN cc_start: 0.7227 (OUTLIER) cc_final: 0.7017 (mm-40) REVERT: N 682 PHE cc_start: 0.8137 (m-80) cc_final: 0.7546 (m-80) REVERT: N 728 LEU cc_start: 0.8372 (tt) cc_final: 0.7889 (tm) REVERT: N 740 GLN cc_start: 0.8028 (mt0) cc_final: 0.7456 (mt0) REVERT: N 755 PHE cc_start: 0.7414 (t80) cc_final: 0.6861 (t80) REVERT: N 772 ARG cc_start: 0.7772 (mtp180) cc_final: 0.7527 (mtp180) REVERT: N 789 THR cc_start: 0.7963 (OUTLIER) cc_final: 0.7483 (p) REVERT: N 791 LYS cc_start: 0.7948 (mmtp) cc_final: 0.7331 (mmtp) REVERT: N 818 GLU cc_start: 0.7235 (mp0) cc_final: 0.6619 (mp0) REVERT: N 820 GLU cc_start: 0.7269 (OUTLIER) cc_final: 0.7010 (tp30) REVERT: N 845 ARG cc_start: 0.7227 (ttp-170) cc_final: 0.6818 (ttp-110) REVERT: N 846 GLU cc_start: 0.6888 (mm-30) cc_final: 0.6365 (mm-30) REVERT: N 866 GLU cc_start: 0.7574 (mt-10) cc_final: 0.7247 (mp0) REVERT: N 871 MET cc_start: 0.7947 (mtt) cc_final: 0.7309 (mtt) REVERT: N 873 LYS cc_start: 0.7818 (mtmt) cc_final: 0.7591 (mtpp) REVERT: N 885 TYR cc_start: 0.7774 (t80) cc_final: 0.7049 (t80) REVERT: N 886 GLU cc_start: 0.7180 (tp30) cc_final: 0.6671 (tp30) REVERT: N 900 TYR cc_start: 0.7575 (m-10) cc_final: 0.7169 (m-10) REVERT: N 913 ASP cc_start: 0.7354 (m-30) cc_final: 0.6981 (m-30) REVERT: N 929 GLN cc_start: 0.7632 (OUTLIER) cc_final: 0.6947 (tm-30) REVERT: N 950 GLU cc_start: 0.7483 (mm-30) cc_final: 0.7121 (mt-10) REVERT: N 951 ARG cc_start: 0.7748 (OUTLIER) cc_final: 0.6765 (mtm110) REVERT: N 981 LEU cc_start: 0.7939 (mt) cc_final: 0.7635 (mp) REVERT: N 985 ASP cc_start: 0.7482 (OUTLIER) cc_final: 0.7172 (t0) REVERT: N 994 GLN cc_start: 0.7950 (pt0) cc_final: 0.7608 (mt0) REVERT: N 1004 MET cc_start: 0.7819 (tpp) cc_final: 0.7616 (mmp) REVERT: N 1011 GLU cc_start: 0.7555 (tt0) cc_final: 0.7326 (tt0) REVERT: N 1017 GLU cc_start: 0.7173 (tt0) cc_final: 0.6712 (tm-30) REVERT: N 1039 GLN cc_start: 0.7356 (mm110) cc_final: 0.7121 (mp10) REVERT: N 1066 CYS cc_start: 0.7534 (m) cc_final: 0.7168 (m) REVERT: N 1074 MET cc_start: 0.6749 (ptt) cc_final: 0.6543 (ptt) REVERT: N 1081 GLU cc_start: 0.7281 (tt0) cc_final: 0.6876 (tm-30) outliers start: 265 outliers final: 173 residues processed: 1772 average time/residue: 1.4805 time to fit residues: 3401.1563 Evaluate side-chains 1813 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 213 poor density : 1600 time to evaluate : 5.550 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 133 LEU Chi-restraints excluded: chain A residue 195 SER Chi-restraints excluded: chain A residue 253 LYS Chi-restraints excluded: chain A residue 293 CYS Chi-restraints excluded: chain A residue 330 LEU Chi-restraints excluded: chain A residue 358 VAL Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 380 VAL Chi-restraints excluded: chain A residue 423 ILE Chi-restraints excluded: chain A residue 440 VAL Chi-restraints excluded: chain A residue 516 THR Chi-restraints excluded: chain A residue 538 MET 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 789 MET Chi-restraints excluded: chain A residue 805 THR Chi-restraints excluded: chain A residue 837 VAL Chi-restraints excluded: chain A residue 877 THR Chi-restraints excluded: chain A residue 914 GLU Chi-restraints excluded: chain A residue 926 VAL Chi-restraints excluded: chain A residue 947 MET Chi-restraints excluded: chain A residue 1067 VAL Chi-restraints excluded: chain A residue 1145 ILE Chi-restraints excluded: chain A residue 1163 LEU Chi-restraints excluded: chain A residue 1200 MET Chi-restraints excluded: chain A residue 1211 VAL 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 159 LEU Chi-restraints excluded: chain E residue 233 ASP Chi-restraints excluded: chain E residue 234 GLU Chi-restraints excluded: chain E residue 276 VAL Chi-restraints excluded: chain E residue 284 ILE Chi-restraints excluded: chain E residue 309 ASN 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 490 ASN Chi-restraints excluded: chain E residue 568 HIS Chi-restraints excluded: chain E residue 605 SER 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 926 VAL Chi-restraints excluded: chain E residue 1057 ARG Chi-restraints excluded: chain E residue 1101 THR 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 1187 LEU Chi-restraints excluded: chain E residue 1200 MET Chi-restraints excluded: chain G residue 374 THR Chi-restraints excluded: chain M residue 68 ASP Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 169 VAL Chi-restraints excluded: chain M residue 233 ASP Chi-restraints excluded: chain M residue 272 ASP Chi-restraints excluded: chain M residue 330 LEU Chi-restraints excluded: chain M residue 358 VAL Chi-restraints excluded: chain M residue 364 ASN Chi-restraints excluded: chain M residue 423 ILE Chi-restraints excluded: chain M residue 433 VAL Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain M residue 455 LEU Chi-restraints excluded: chain M residue 785 MET Chi-restraints excluded: chain M residue 805 THR Chi-restraints excluded: chain M residue 898 MET Chi-restraints excluded: chain M residue 920 ILE Chi-restraints excluded: chain M residue 1200 MET Chi-restraints excluded: chain M residue 1211 VAL Chi-restraints excluded: chain O residue 382 LEU Chi-restraints excluded: chain I residue 57 LEU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 169 VAL Chi-restraints excluded: chain I residue 294 CYS Chi-restraints excluded: chain I residue 311 LEU Chi-restraints excluded: chain I residue 330 LEU Chi-restraints excluded: chain I residue 351 TYR Chi-restraints excluded: chain I residue 445 LEU Chi-restraints excluded: chain I residue 452 LYS Chi-restraints excluded: chain I residue 492 MET Chi-restraints excluded: chain I residue 539 ILE Chi-restraints excluded: chain I residue 543 LEU 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 785 MET Chi-restraints excluded: chain I residue 789 MET Chi-restraints excluded: chain I residue 832 ILE Chi-restraints excluded: chain I residue 898 MET Chi-restraints excluded: chain I residue 920 ILE Chi-restraints excluded: chain I residue 947 MET Chi-restraints excluded: chain I residue 1136 MET 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 56 VAL Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 227 TYR Chi-restraints excluded: chain B residue 229 ASN Chi-restraints excluded: chain B residue 257 ASN Chi-restraints excluded: chain B residue 341 SER Chi-restraints excluded: chain B residue 347 ARG Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 477 ARG Chi-restraints excluded: chain B residue 523 VAL Chi-restraints excluded: chain B residue 635 LEU Chi-restraints excluded: chain B residue 643 LYS Chi-restraints excluded: chain B residue 775 SER Chi-restraints excluded: chain B residue 782 VAL Chi-restraints excluded: chain B residue 789 THR Chi-restraints excluded: chain B residue 810 VAL Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain B residue 866 GLU 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 58 SER 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 144 ARG 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 297 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 372 MET Chi-restraints excluded: chain F residue 415 ASP Chi-restraints excluded: chain F residue 437 ASP Chi-restraints excluded: chain F residue 440 LEU Chi-restraints excluded: chain F residue 486 GLN 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 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 683 LYS 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 811 THR 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 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 1051 MET Chi-restraints excluded: chain F residue 1092 ILE 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 197 ASP Chi-restraints excluded: chain J residue 227 TYR Chi-restraints excluded: chain J residue 270 ASP Chi-restraints excluded: chain J residue 334 LEU Chi-restraints excluded: chain J residue 395 VAL Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain J residue 594 LEU Chi-restraints excluded: chain J residue 763 SER Chi-restraints excluded: chain J residue 782 VAL Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 845 ARG Chi-restraints excluded: chain J residue 888 GLN Chi-restraints excluded: chain J residue 958 VAL Chi-restraints excluded: chain J residue 994 GLN Chi-restraints excluded: chain J residue 1005 VAL Chi-restraints excluded: chain J residue 1017 GLU Chi-restraints excluded: chain J residue 1091 LEU Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain N residue 61 LEU Chi-restraints excluded: chain N residue 225 SER Chi-restraints excluded: chain N residue 227 TYR Chi-restraints excluded: chain N residue 274 ARG Chi-restraints excluded: chain N residue 317 LEU Chi-restraints excluded: chain N residue 432 SER Chi-restraints excluded: chain N residue 467 VAL Chi-restraints excluded: chain N residue 474 LYS Chi-restraints excluded: chain N residue 505 ARG Chi-restraints excluded: chain N residue 523 VAL 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 667 GLN Chi-restraints excluded: chain N residue 782 VAL Chi-restraints excluded: chain N residue 789 THR Chi-restraints excluded: chain N residue 820 GLU Chi-restraints excluded: chain N residue 872 LEU Chi-restraints excluded: chain N residue 929 GLN Chi-restraints excluded: chain N residue 951 ARG Chi-restraints excluded: chain N residue 958 VAL Chi-restraints excluded: chain N residue 977 MET Chi-restraints excluded: chain N residue 985 ASP 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: 0.7980 chunk 775 optimal weight: 0.9990 chunk 473 optimal weight: 2.9990 chunk 367 optimal weight: 2.9990 chunk 538 optimal weight: 0.6980 chunk 812 optimal weight: 0.3980 chunk 748 optimal weight: 1.9990 chunk 647 optimal weight: 0.0270 chunk 67 optimal weight: 0.7980 chunk 500 optimal weight: 0.6980 chunk 396 optimal weight: 40.0000 overall best weight: 0.5238 ------------------------------------------------------------------------------- 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 243 ASN ** A 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 20 GLN ** E 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 236 GLN E 239 GLN ** E 489 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 559 GLN E 948 ASN ** E1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 198 ASN ** M 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 64 ASN I 198 ASN ** I 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 427 ASN I 536 ASN ** 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 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 486 GLN ** B 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 612 HIS B 832 GLN B 863 ASN B 888 GLN B 916 GLN B 947 GLN ** 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 532 GLN F 612 HIS F 625 ASN F 840 ASN ** J 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 427 GLN J 433 ASN ** J 491 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 544 ASN ** J 667 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 947 GLN N 389 GLN N 522 GLN N 544 ASN N 600 ASN N 863 ASN N 947 GLN N 966 GLN Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6505 moved from start: 0.4630 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 67284 Z= 0.223 Angle : 0.620 16.312 91140 Z= 0.309 Chirality : 0.043 0.502 10172 Planarity : 0.005 0.079 11688 Dihedral : 5.795 130.332 9062 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 14.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.24 % Favored : 96.76 % Rotamer: Outliers : 3.36 % Allowed : 28.66 % Favored : 67.98 % 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: 0.24 (0.09), residues: 8108 helix: 0.78 (0.08), residues: 4080 sheet: -1.18 (0.28), residues: 288 loop : -0.32 (0.10), residues: 3740 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.001 TRP N 719 HIS 0.012 0.001 HIS B 51 PHE 0.032 0.001 PHE F 358 TYR 0.024 0.001 TYR N 900 ARG 0.020 0.001 ARG B 288 ********************** 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 1858 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 243 poor density : 1615 time to evaluate : 5.521 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: A 10 ARG cc_start: 0.7229 (mtp-110) cc_final: 0.6977 (mtp-110) REVERT: A 14 TYR cc_start: 0.8354 (m-80) cc_final: 0.8047 (m-80) REVERT: A 92 MET cc_start: 0.8309 (mtt) cc_final: 0.7902 (mtt) REVERT: A 133 LEU cc_start: 0.8182 (OUTLIER) cc_final: 0.7954 (tp) REVERT: A 246 LEU cc_start: 0.8146 (mt) cc_final: 0.7875 (mp) REVERT: A 286 LYS cc_start: 0.8150 (mttm) cc_final: 0.7889 (mttt) REVERT: A 291 TYR cc_start: 0.7748 (m-80) cc_final: 0.7464 (m-80) REVERT: A 415 GLU cc_start: 0.7750 (mp0) cc_final: 0.7266 (mp0) REVERT: A 417 PHE cc_start: 0.8289 (m-80) cc_final: 0.8049 (m-80) REVERT: A 477 ARG cc_start: 0.7466 (mtm180) cc_final: 0.7232 (ptm160) REVERT: A 481 HIS cc_start: 0.7990 (m-70) cc_final: 0.7608 (m-70) REVERT: A 514 ARG cc_start: 0.8024 (mmm-85) cc_final: 0.7810 (mtt90) REVERT: A 878 GLN cc_start: 0.7422 (tm-30) cc_final: 0.7031 (tm130) REVERT: A 914 GLU cc_start: 0.5689 (OUTLIER) cc_final: 0.5453 (pm20) REVERT: A 915 MET cc_start: 0.6389 (mtm) cc_final: 0.6141 (mtp) REVERT: A 927 MET cc_start: 0.5439 (mmm) cc_final: 0.5216 (mmt) REVERT: E 10 ARG cc_start: 0.7477 (mtp-110) cc_final: 0.7111 (mtp-110) REVERT: E 67 ARG cc_start: 0.7472 (mtt-85) cc_final: 0.7106 (mtm-85) REVERT: E 248 ARG cc_start: 0.7675 (mtp85) cc_final: 0.7470 (ttp80) REVERT: E 277 GLU cc_start: 0.7545 (tp30) cc_final: 0.7281 (tp30) REVERT: E 1175 MET cc_start: 0.2985 (mpp) cc_final: 0.2623 (pmm) REVERT: E 1187 LEU cc_start: 0.6405 (OUTLIER) cc_final: 0.6201 (mp) REVERT: G 374 THR cc_start: 0.2803 (OUTLIER) cc_final: 0.2459 (t) REVERT: M 68 ASP cc_start: 0.7612 (OUTLIER) cc_final: 0.7130 (t0) REVERT: M 69 GLU cc_start: 0.7277 (mm-30) cc_final: 0.7064 (mm-30) REVERT: M 85 MET cc_start: 0.8461 (mmm) cc_final: 0.6960 (mmm) REVERT: M 93 ILE cc_start: 0.8711 (mm) cc_final: 0.8333 (mt) REVERT: M 133 LEU cc_start: 0.7506 (tp) cc_final: 0.7000 (tp) REVERT: M 135 LEU cc_start: 0.8252 (mm) cc_final: 0.7773 (mt) REVERT: M 233 ASP cc_start: 0.7733 (OUTLIER) cc_final: 0.7438 (p0) REVERT: M 358 VAL cc_start: 0.5214 (OUTLIER) cc_final: 0.4230 (t) REVERT: M 477 ARG cc_start: 0.6745 (ptt180) cc_final: 0.6364 (ptm-80) REVERT: M 481 HIS cc_start: 0.7389 (m-70) cc_final: 0.6789 (m90) REVERT: M 511 TYR cc_start: 0.7896 (m-80) cc_final: 0.7178 (m-80) REVERT: M 556 MET cc_start: 0.6864 (mtm) cc_final: 0.6609 (mtm) REVERT: M 598 ARG cc_start: 0.6402 (mmm-85) cc_final: 0.6190 (tmm-80) REVERT: M 1200 MET cc_start: 0.5636 (OUTLIER) cc_final: 0.5371 (mmm) REVERT: I 39 GLN cc_start: 0.7775 (mp10) cc_final: 0.7294 (mp10) REVERT: I 57 LEU cc_start: 0.8528 (OUTLIER) cc_final: 0.8305 (tp) REVERT: I 86 ARG cc_start: 0.7584 (mmm160) cc_final: 0.6765 (mtp180) REVERT: I 127 ASP cc_start: 0.7479 (m-30) cc_final: 0.6006 (p0) REVERT: I 128 ASP cc_start: 0.7145 (m-30) cc_final: 0.6424 (m-30) REVERT: I 234 GLU cc_start: 0.7445 (mp0) cc_final: 0.7125 (mp0) REVERT: I 239 GLN cc_start: 0.7508 (tp40) cc_final: 0.7078 (tp-100) REVERT: I 291 TYR cc_start: 0.6893 (m-10) cc_final: 0.6637 (m-80) REVERT: I 321 PHE cc_start: 0.7854 (m-10) cc_final: 0.7576 (m-10) REVERT: I 331 PHE cc_start: 0.8101 (m-80) cc_final: 0.7495 (m-80) REVERT: I 347 GLN cc_start: 0.7350 (tm-30) cc_final: 0.7034 (tm-30) REVERT: I 947 MET cc_start: -0.2474 (OUTLIER) cc_final: -0.4479 (ttm) REVERT: K 382 LEU cc_start: 0.0332 (OUTLIER) cc_final: -0.0053 (mm) REVERT: B 47 ASP cc_start: 0.7155 (m-30) cc_final: 0.6861 (m-30) REVERT: B 54 ARG cc_start: 0.7445 (mtp85) cc_final: 0.7095 (mtp85) REVERT: B 58 SER cc_start: 0.8270 (t) cc_final: 0.7903 (p) REVERT: B 83 LYS cc_start: 0.8093 (mtmm) cc_final: 0.7879 (mtmt) REVERT: B 122 MET cc_start: 0.8165 (mmm) cc_final: 0.7688 (mmm) REVERT: B 141 GLN cc_start: 0.7534 (mm-40) cc_final: 0.7321 (mm110) REVERT: B 142 ASP cc_start: 0.7533 (t0) cc_final: 0.7082 (t70) REVERT: B 160 GLU cc_start: 0.7538 (mt-10) cc_final: 0.7254 (mt-10) REVERT: B 165 GLU cc_start: 0.7514 (mp0) cc_final: 0.7125 (mp0) REVERT: B 222 GLU cc_start: 0.7749 (mt-10) cc_final: 0.7224 (mt-10) REVERT: B 269 LEU cc_start: 0.8160 (OUTLIER) cc_final: 0.7913 (mt) REVERT: B 344 ASP cc_start: 0.7784 (t70) cc_final: 0.7260 (t0) REVERT: B 349 TYR cc_start: 0.7044 (m-10) cc_final: 0.6653 (m-10) REVERT: B 351 LYS cc_start: 0.8044 (mtmt) cc_final: 0.7526 (mtmt) REVERT: B 357 LEU cc_start: 0.7916 (mt) cc_final: 0.7624 (mp) REVERT: B 359 ASP cc_start: 0.7189 (t0) cc_final: 0.6912 (t0) REVERT: B 362 GLU cc_start: 0.7018 (mp0) cc_final: 0.6449 (mp0) REVERT: B 379 ARG cc_start: 0.7845 (mtm-85) cc_final: 0.7472 (mtt-85) REVERT: B 428 LYS cc_start: 0.8058 (tttt) cc_final: 0.7518 (ttmm) REVERT: B 439 LYS cc_start: 0.7217 (mmpt) cc_final: 0.6727 (mmtm) REVERT: B 462 LYS cc_start: 0.8182 (ttpt) cc_final: 0.7843 (ttpp) REVERT: B 463 ASP cc_start: 0.7708 (m-30) cc_final: 0.7458 (m-30) REVERT: B 465 ASP cc_start: 0.7542 (t0) cc_final: 0.7024 (t0) REVERT: B 477 ARG cc_start: 0.7923 (OUTLIER) cc_final: 0.7601 (mtm-85) REVERT: B 508 VAL cc_start: 0.7440 (p) cc_final: 0.7185 (t) REVERT: B 513 TYR cc_start: 0.8361 (m-80) cc_final: 0.8037 (m-80) REVERT: B 527 GLN cc_start: 0.7862 (mt0) cc_final: 0.7650 (mt0) REVERT: B 571 LYS cc_start: 0.7681 (mttp) cc_final: 0.7333 (mttp) REVERT: B 643 LYS cc_start: 0.7823 (OUTLIER) cc_final: 0.7491 (ttpp) REVERT: B 718 GLU cc_start: 0.7704 (pt0) cc_final: 0.7076 (pp20) REVERT: B 742 ILE cc_start: 0.8495 (mt) cc_final: 0.8260 (mp) REVERT: B 777 LYS cc_start: 0.8147 (mtmm) cc_final: 0.7876 (mtpm) REVERT: B 780 LEU cc_start: 0.8043 (tp) cc_final: 0.7755 (tt) REVERT: B 789 THR cc_start: 0.8307 (OUTLIER) cc_final: 0.7921 (p) REVERT: B 790 GLN cc_start: 0.8165 (mt0) cc_final: 0.7834 (mt0) REVERT: B 794 SER cc_start: 0.8210 (m) cc_final: 0.7825 (p) REVERT: B 820 GLU cc_start: 0.7341 (OUTLIER) cc_final: 0.6962 (mp0) REVERT: B 821 VAL cc_start: 0.8654 (t) cc_final: 0.8389 (p) REVERT: B 829 ARG cc_start: 0.7115 (ttt-90) cc_final: 0.6845 (ttt-90) REVERT: B 835 ILE cc_start: 0.8252 (tt) cc_final: 0.7705 (tp) REVERT: B 837 TYR cc_start: 0.8081 (m-80) cc_final: 0.7270 (m-80) REVERT: B 838 LYS cc_start: 0.8024 (mtpt) cc_final: 0.7722 (mtpp) REVERT: B 866 GLU cc_start: 0.7164 (mt-10) cc_final: 0.6839 (mp0) REVERT: B 900 TYR cc_start: 0.7551 (m-80) cc_final: 0.6458 (m-80) REVERT: B 901 GLN cc_start: 0.7869 (mt0) cc_final: 0.7636 (tt0) REVERT: B 913 ASP cc_start: 0.7077 (m-30) cc_final: 0.6754 (m-30) REVERT: B 915 LEU cc_start: 0.7655 (OUTLIER) cc_final: 0.7371 (mt) REVERT: B 971 ASP cc_start: 0.7447 (m-30) cc_final: 0.7042 (m-30) REVERT: B 985 ASP cc_start: 0.7455 (t0) cc_final: 0.7118 (t0) REVERT: B 1004 MET cc_start: 0.8066 (mmm) cc_final: 0.7784 (mmt) REVERT: B 1020 ASP cc_start: 0.7606 (p0) cc_final: 0.7360 (p0) REVERT: B 1021 LYS cc_start: 0.8320 (ttpp) cc_final: 0.8053 (ttpp) REVERT: B 1029 LYS cc_start: 0.7676 (tttt) cc_final: 0.7425 (tttt) REVERT: B 1030 GLU cc_start: 0.7270 (tt0) cc_final: 0.6998 (tt0) REVERT: B 1051 MET cc_start: 0.7587 (mtp) cc_final: 0.7336 (mtm) REVERT: B 1068 TYR cc_start: 0.7959 (m-80) cc_final: 0.7636 (m-80) REVERT: B 1079 GLU cc_start: 0.7281 (mt-10) cc_final: 0.6919 (mt-10) REVERT: B 1081 GLU cc_start: 0.7260 (tt0) cc_final: 0.6811 (tt0) REVERT: F 81 LYS cc_start: 0.8113 (ttmt) cc_final: 0.7727 (ttpp) REVERT: F 144 ARG cc_start: 0.6963 (OUTLIER) cc_final: 0.6394 (ttp80) REVERT: F 152 VAL cc_start: 0.8482 (t) cc_final: 0.8211 (m) REVERT: F 161 LEU cc_start: 0.7889 (tp) cc_final: 0.7555 (tt) REVERT: F 165 GLU cc_start: 0.7420 (mt-10) cc_final: 0.6940 (mp0) REVERT: F 166 GLU cc_start: 0.7467 (mt-10) cc_final: 0.7154 (mt-10) REVERT: F 327 LYS cc_start: 0.7954 (ttmt) cc_final: 0.7607 (ttpt) REVERT: F 338 TYR cc_start: 0.7530 (t80) cc_final: 0.7111 (t80) REVERT: F 343 GLU cc_start: 0.7081 (tt0) cc_final: 0.6782 (tt0) REVERT: F 362 GLU cc_start: 0.7384 (mp0) cc_final: 0.7182 (mp0) REVERT: F 372 MET cc_start: 0.8062 (OUTLIER) cc_final: 0.7733 (mmm) REVERT: F 375 ASP cc_start: 0.7071 (t70) cc_final: 0.6681 (t0) REVERT: F 415 ASP cc_start: 0.7659 (OUTLIER) cc_final: 0.7398 (p0) REVERT: F 416 PHE cc_start: 0.7674 (m-80) cc_final: 0.7446 (m-10) REVERT: F 423 ASN cc_start: 0.7567 (t0) cc_final: 0.6842 (t0) REVERT: F 427 GLN cc_start: 0.7823 (mp10) cc_final: 0.7428 (mp10) REVERT: F 428 LYS cc_start: 0.8365 (tttt) cc_final: 0.7777 (ttpp) REVERT: F 436 ARG cc_start: 0.7544 (mtp85) cc_final: 0.7295 (mmm-85) REVERT: F 440 LEU cc_start: 0.8457 (OUTLIER) cc_final: 0.8204 (mp) REVERT: F 473 LEU cc_start: 0.7979 (tm) cc_final: 0.7579 (tp) REVERT: F 486 GLN cc_start: 0.7801 (OUTLIER) cc_final: 0.7518 (mt0) REVERT: F 491 ASN cc_start: 0.7886 (t0) cc_final: 0.7144 (t0) REVERT: F 505 ARG cc_start: 0.7826 (OUTLIER) cc_final: 0.7590 (ptp-170) REVERT: F 527 GLN cc_start: 0.7701 (mt0) cc_final: 0.7294 (mt0) REVERT: F 532 GLN cc_start: 0.6852 (OUTLIER) cc_final: 0.6626 (mp-120) REVERT: F 564 LYS cc_start: 0.8506 (mtmt) cc_final: 0.8258 (mtpt) REVERT: F 587 MET cc_start: 0.7952 (mtm) cc_final: 0.7681 (mtp) REVERT: F 667 GLN cc_start: 0.7358 (mt0) cc_final: 0.6975 (tt0) REVERT: F 684 SER cc_start: 0.8292 (p) cc_final: 0.7960 (t) REVERT: F 687 GLU cc_start: 0.6710 (tt0) cc_final: 0.6365 (tt0) REVERT: F 761 THR cc_start: 0.7413 (p) cc_final: 0.7028 (t) REVERT: F 767 GLU cc_start: 0.7467 (mm-30) cc_final: 0.7055 (mm-30) REVERT: F 780 LEU cc_start: 0.7912 (tt) cc_final: 0.7599 (tm) REVERT: F 790 GLN cc_start: 0.7987 (mt0) cc_final: 0.7558 (mt0) REVERT: F 811 THR cc_start: 0.7796 (OUTLIER) cc_final: 0.7538 (p) REVERT: F 835 ILE cc_start: 0.7773 (tt) cc_final: 0.7463 (tt) REVERT: F 845 ARG cc_start: 0.7356 (ttp-110) cc_final: 0.6883 (ptm-80) REVERT: F 846 GLU cc_start: 0.7146 (mm-30) cc_final: 0.6704 (mm-30) REVERT: F 864 ASN cc_start: 0.7814 (m-40) cc_final: 0.7454 (t0) REVERT: F 869 SER cc_start: 0.8180 (t) cc_final: 0.7624 (p) REVERT: F 883 MET cc_start: 0.7561 (mtt) cc_final: 0.7164 (mtm) REVERT: F 898 ASP cc_start: 0.7604 (t0) cc_final: 0.7010 (t0) REVERT: F 914 ILE cc_start: 0.7519 (pt) cc_final: 0.7315 (mt) REVERT: F 927 ARG cc_start: 0.7704 (tpp80) cc_final: 0.7489 (tpt-90) REVERT: F 951 ARG cc_start: 0.7702 (OUTLIER) cc_final: 0.7393 (mtm-85) REVERT: F 957 ILE cc_start: 0.8059 (OUTLIER) cc_final: 0.7697 (tt) REVERT: F 975 TYR cc_start: 0.7593 (m-80) cc_final: 0.7077 (m-80) REVERT: F 992 GLN cc_start: 0.7536 (OUTLIER) cc_final: 0.7134 (mp10) REVERT: F 1011 GLU cc_start: 0.7216 (tt0) cc_final: 0.7009 (tt0) REVERT: F 1081 GLU cc_start: 0.7275 (tt0) cc_final: 0.6961 (OUTLIER) REVERT: F 1092 ILE cc_start: 0.7013 (OUTLIER) cc_final: 0.6769 (pt) REVERT: J 65 SER cc_start: 0.8276 (t) cc_final: 0.7787 (p) REVERT: J 74 LYS cc_start: 0.8165 (mmtp) cc_final: 0.7798 (mmmt) REVERT: J 81 LYS cc_start: 0.7661 (ttmt) cc_final: 0.7363 (ttmm) REVERT: J 122 MET cc_start: 0.8205 (mmm) cc_final: 0.7972 (mmp) REVERT: J 159 ASP cc_start: 0.7445 (m-30) cc_final: 0.7088 (m-30) REVERT: J 165 GLU cc_start: 0.7813 (mp0) cc_final: 0.7484 (mp0) REVERT: J 211 ARG cc_start: 0.7580 (mmm160) cc_final: 0.7145 (mmm160) REVERT: J 223 ARG cc_start: 0.8027 (mmt90) cc_final: 0.7436 (mtt-85) REVERT: J 229 ASN cc_start: 0.7891 (m110) cc_final: 0.7638 (m110) REVERT: J 297 LEU cc_start: 0.8310 (mt) cc_final: 0.8080 (mm) REVERT: J 336 ASP cc_start: 0.7131 (t0) cc_final: 0.6885 (t0) REVERT: J 339 ARG cc_start: 0.7284 (mmt-90) cc_final: 0.7039 (mmt90) REVERT: J 343 GLU cc_start: 0.6981 (tt0) cc_final: 0.6700 (tt0) REVERT: J 344 ASP cc_start: 0.7420 (t70) cc_final: 0.7015 (t0) REVERT: J 349 TYR cc_start: 0.7339 (m-10) cc_final: 0.6904 (m-10) REVERT: J 350 TYR cc_start: 0.7125 (m-10) cc_final: 0.6701 (m-10) REVERT: J 351 LYS cc_start: 0.8146 (mtmt) cc_final: 0.7704 (mtmm) REVERT: J 356 LYS cc_start: 0.8060 (tppt) cc_final: 0.7820 (tppp) REVERT: J 372 MET cc_start: 0.8082 (mmm) cc_final: 0.7784 (mmp) REVERT: J 383 LYS cc_start: 0.7862 (mtpp) cc_final: 0.7620 (mtpp) REVERT: J 391 LEU cc_start: 0.8369 (mt) cc_final: 0.8094 (mp) REVERT: J 396 LEU cc_start: 0.7573 (tt) cc_final: 0.7246 (tt) REVERT: J 406 VAL cc_start: 0.8223 (t) cc_final: 0.8005 (p) REVERT: J 411 TYR cc_start: 0.7833 (p90) cc_final: 0.7523 (p90) REVERT: J 418 GLU cc_start: 0.6570 (pm20) cc_final: 0.6314 (mp0) REVERT: J 423 ASN cc_start: 0.7437 (t0) cc_final: 0.7186 (p0) REVERT: J 428 LYS cc_start: 0.8045 (tttt) cc_final: 0.7691 (ttmm) REVERT: J 456 ASP cc_start: 0.7087 (m-30) cc_final: 0.6708 (m-30) REVERT: J 460 SER cc_start: 0.8115 (t) cc_final: 0.7785 (p) REVERT: J 462 LYS cc_start: 0.7592 (ttpt) cc_final: 0.7361 (ttpt) REVERT: J 474 LYS cc_start: 0.7372 (ptmm) cc_final: 0.6871 (ptmm) REVERT: J 475 ASP cc_start: 0.7463 (m-30) cc_final: 0.6598 (m-30) REVERT: J 491 ASN cc_start: 0.7658 (t0) cc_final: 0.7222 (t0) REVERT: J 502 GLU cc_start: 0.7412 (tt0) cc_final: 0.6954 (tt0) REVERT: J 521 GLN cc_start: 0.7558 (tt0) cc_final: 0.7354 (mt0) REVERT: J 555 ARG cc_start: 0.6931 (mtp180) cc_final: 0.6618 (mtp-110) REVERT: J 603 GLN cc_start: 0.7635 (mt0) cc_final: 0.7251 (mt0) REVERT: J 614 ARG cc_start: 0.7846 (mtt-85) cc_final: 0.7626 (mtt-85) REVERT: J 623 GLU cc_start: 0.7516 (mt-10) cc_final: 0.7298 (mt-10) REVERT: J 740 GLN cc_start: 0.8021 (mt0) cc_final: 0.7695 (mt0) REVERT: J 750 ARG cc_start: 0.7605 (ptm160) cc_final: 0.6994 (ptm160) REVERT: J 755 PHE cc_start: 0.7323 (t80) cc_final: 0.6805 (t80) REVERT: J 767 GLU cc_start: 0.7355 (mm-30) cc_final: 0.7103 (mm-30) REVERT: J 768 ARG cc_start: 0.7768 (ttm110) cc_final: 0.7434 (ttm110) REVERT: J 772 ARG cc_start: 0.8079 (tpp80) cc_final: 0.7771 (mtm-85) REVERT: J 809 GLN cc_start: 0.7874 (mt0) cc_final: 0.7565 (mt0) REVERT: J 830 VAL cc_start: 0.8192 (t) cc_final: 0.7951 (p) REVERT: J 838 LYS cc_start: 0.7911 (mtmm) cc_final: 0.7690 (mtmm) REVERT: J 843 ASP cc_start: 0.7414 (t0) cc_final: 0.7101 (t0) REVERT: J 846 GLU cc_start: 0.7217 (mm-30) cc_final: 0.6406 (mm-30) REVERT: J 865 PRO cc_start: 0.8402 (Cg_endo) cc_final: 0.8182 (Cg_exo) REVERT: J 886 GLU cc_start: 0.7201 (tp30) cc_final: 0.6867 (tp30) REVERT: J 913 ASP cc_start: 0.7018 (m-30) cc_final: 0.6618 (m-30) REVERT: J 916 GLN cc_start: 0.8268 (mm110) cc_final: 0.8008 (mm-40) REVERT: J 925 LEU cc_start: 0.8248 (tt) cc_final: 0.7971 (tm) REVERT: J 929 GLN cc_start: 0.7892 (tp-100) cc_final: 0.7167 (tp-100) REVERT: J 958 VAL cc_start: 0.8168 (OUTLIER) cc_final: 0.7770 (p) REVERT: J 970 SER cc_start: 0.8325 (m) cc_final: 0.7898 (m) REVERT: J 974 MET cc_start: 0.6907 (ttm) cc_final: 0.6653 (ttm) REVERT: J 1001 GLU cc_start: 0.6802 (mt-10) cc_final: 0.6251 (mm-30) REVERT: J 1021 LYS cc_start: 0.8059 (mttt) cc_final: 0.7745 (mtmm) REVERT: J 1050 ASP cc_start: 0.7329 (t0) cc_final: 0.7066 (t70) REVERT: J 1051 MET cc_start: 0.7244 (mtp) cc_final: 0.6888 (ttm) REVERT: J 1052 THR cc_start: 0.7725 (p) cc_final: 0.7448 (p) REVERT: J 1071 LYS cc_start: 0.7658 (mttt) cc_final: 0.7241 (mtpm) REVERT: J 1081 GLU cc_start: 0.7361 (tt0) cc_final: 0.6970 (tm-30) REVERT: J 1082 VAL cc_start: 0.8051 (m) cc_final: 0.7131 (m) REVERT: J 1083 LYS cc_start: 0.7737 (mmtm) cc_final: 0.6277 (mmtm) REVERT: N 61 LEU cc_start: 0.8618 (OUTLIER) cc_final: 0.8403 (mp) REVERT: N 81 LYS cc_start: 0.7858 (ttmt) cc_final: 0.7417 (mtmm) REVERT: N 104 ILE cc_start: 0.7983 (mt) cc_final: 0.7585 (tt) REVERT: N 105 ASP cc_start: 0.7003 (m-30) cc_final: 0.6515 (m-30) REVERT: N 142 ASP cc_start: 0.7265 (t0) cc_final: 0.6714 (t0) REVERT: N 144 ARG cc_start: 0.7177 (ttm-80) cc_final: 0.6949 (ttm-80) REVERT: N 163 SER cc_start: 0.7695 (p) cc_final: 0.7254 (p) REVERT: N 165 GLU cc_start: 0.7133 (mp0) cc_final: 0.6821 (mp0) REVERT: N 268 ASP cc_start: 0.7278 (t70) cc_final: 0.7013 (t0) REVERT: N 317 LEU cc_start: 0.7910 (OUTLIER) cc_final: 0.7673 (mt) REVERT: N 331 LYS cc_start: 0.8465 (mttt) cc_final: 0.8136 (mttm) REVERT: N 344 ASP cc_start: 0.7765 (t70) cc_final: 0.7323 (t0) REVERT: N 355 ILE cc_start: 0.8419 (mm) cc_final: 0.8053 (mt) REVERT: N 379 ARG cc_start: 0.7738 (mtp85) cc_final: 0.7445 (mtt-85) REVERT: N 381 ASN cc_start: 0.7895 (m-40) cc_final: 0.7538 (t0) REVERT: N 423 ASN cc_start: 0.7148 (t0) cc_final: 0.6482 (p0) REVERT: N 427 GLN cc_start: 0.8278 (mm110) cc_final: 0.8043 (mm110) REVERT: N 428 LYS cc_start: 0.8177 (tttt) cc_final: 0.7791 (ttpp) REVERT: N 462 LYS cc_start: 0.7894 (ttpt) cc_final: 0.7527 (ttpt) REVERT: N 555 ARG cc_start: 0.7100 (mtp180) cc_final: 0.6847 (mtm-85) REVERT: N 597 ASP cc_start: 0.6871 (m-30) cc_final: 0.6623 (t0) REVERT: N 635 LEU cc_start: 0.8224 (OUTLIER) cc_final: 0.7780 (mm) REVERT: N 667 GLN cc_start: 0.7228 (OUTLIER) cc_final: 0.7016 (mm-40) REVERT: N 682 PHE cc_start: 0.8161 (m-80) cc_final: 0.7570 (m-80) REVERT: N 717 SER cc_start: 0.7725 (OUTLIER) cc_final: 0.7405 (p) REVERT: N 719 TRP cc_start: 0.8166 (m100) cc_final: 0.7902 (m-10) REVERT: N 740 GLN cc_start: 0.8047 (mt0) cc_final: 0.7477 (mt0) REVERT: N 755 PHE cc_start: 0.7407 (t80) cc_final: 0.6942 (t80) REVERT: N 772 ARG cc_start: 0.7760 (mtp180) cc_final: 0.7524 (mtp180) REVERT: N 789 THR cc_start: 0.7948 (OUTLIER) cc_final: 0.7478 (p) REVERT: N 791 LYS cc_start: 0.7961 (mmtp) cc_final: 0.7360 (mmtp) REVERT: N 818 GLU cc_start: 0.7229 (mp0) cc_final: 0.6609 (mp0) REVERT: N 820 GLU cc_start: 0.7288 (OUTLIER) cc_final: 0.7000 (mm-30) REVERT: N 845 ARG cc_start: 0.7298 (ttp-170) cc_final: 0.7050 (ttp-110) REVERT: N 846 GLU cc_start: 0.6945 (mm-30) cc_final: 0.6404 (mm-30) REVERT: N 866 GLU cc_start: 0.7578 (mt-10) cc_final: 0.7258 (mp0) REVERT: N 871 MET cc_start: 0.7850 (mtt) cc_final: 0.7236 (mtt) REVERT: N 873 LYS cc_start: 0.7841 (mtmt) cc_final: 0.7611 (mtpp) REVERT: N 885 TYR cc_start: 0.7773 (t80) cc_final: 0.7047 (t80) REVERT: N 886 GLU cc_start: 0.7177 (tp30) cc_final: 0.6605 (tp30) REVERT: N 913 ASP cc_start: 0.7362 (m-30) cc_final: 0.6971 (m-30) REVERT: N 929 GLN cc_start: 0.7624 (OUTLIER) cc_final: 0.6877 (tm-30) REVERT: N 950 GLU cc_start: 0.7480 (mm-30) cc_final: 0.7128 (mt-10) REVERT: N 951 ARG cc_start: 0.7792 (OUTLIER) cc_final: 0.7540 (mtm110) REVERT: N 974 MET cc_start: 0.7592 (ttm) cc_final: 0.7285 (tmm) REVERT: N 981 LEU cc_start: 0.7922 (mt) cc_final: 0.7634 (mp) REVERT: N 985 ASP cc_start: 0.7483 (OUTLIER) cc_final: 0.7170 (t0) REVERT: N 1004 MET cc_start: 0.7811 (tpp) cc_final: 0.7598 (mmp) REVERT: N 1017 GLU cc_start: 0.7199 (tt0) cc_final: 0.6695 (tm-30) REVERT: N 1039 GLN cc_start: 0.7345 (mm110) cc_final: 0.7125 (mp10) REVERT: N 1066 CYS cc_start: 0.7530 (m) cc_final: 0.7177 (m) REVERT: N 1074 MET cc_start: 0.6713 (ptt) cc_final: 0.6503 (ptt) REVERT: N 1081 GLU cc_start: 0.7294 (tt0) cc_final: 0.6906 (tm-30) outliers start: 243 outliers final: 161 residues processed: 1746 average time/residue: 1.4757 time to fit residues: 3344.6143 Evaluate side-chains 1780 residues out of total 7236 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 200 poor density : 1580 time to evaluate : 5.516 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 133 LEU Chi-restraints excluded: chain A residue 253 LYS Chi-restraints excluded: chain A residue 293 CYS Chi-restraints excluded: chain A residue 330 LEU Chi-restraints excluded: chain A residue 358 VAL Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 380 VAL Chi-restraints excluded: chain A residue 423 ILE Chi-restraints excluded: chain A residue 440 VAL Chi-restraints excluded: chain A residue 464 THR 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 789 MET Chi-restraints excluded: chain A residue 805 THR Chi-restraints excluded: chain A residue 837 VAL Chi-restraints excluded: chain A residue 877 THR Chi-restraints excluded: chain A residue 914 GLU Chi-restraints excluded: chain A residue 958 LEU Chi-restraints excluded: chain A residue 1067 VAL Chi-restraints excluded: chain A residue 1145 ILE Chi-restraints excluded: chain A residue 1200 MET Chi-restraints excluded: chain C residue 374 THR Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 159 LEU Chi-restraints excluded: chain E residue 233 ASP Chi-restraints excluded: chain E residue 276 VAL Chi-restraints excluded: chain E residue 309 ASN Chi-restraints excluded: chain E residue 330 LEU Chi-restraints excluded: chain E residue 351 TYR Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 393 VAL Chi-restraints excluded: chain E residue 490 ASN Chi-restraints excluded: chain E residue 568 HIS Chi-restraints excluded: chain E residue 581 SER 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 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 1187 LEU Chi-restraints excluded: chain E residue 1200 MET Chi-restraints excluded: chain G residue 374 THR Chi-restraints excluded: chain M residue 68 ASP Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 169 VAL Chi-restraints excluded: chain M residue 233 ASP Chi-restraints excluded: chain M residue 272 ASP Chi-restraints excluded: chain M residue 294 CYS Chi-restraints excluded: chain M residue 330 LEU Chi-restraints excluded: chain M residue 358 VAL Chi-restraints excluded: chain M residue 364 ASN Chi-restraints excluded: chain M residue 423 ILE Chi-restraints excluded: chain M residue 433 VAL Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain M residue 455 LEU Chi-restraints excluded: chain M residue 493 LYS Chi-restraints excluded: chain M residue 805 THR Chi-restraints excluded: chain M residue 920 ILE Chi-restraints excluded: chain M residue 1200 MET Chi-restraints excluded: chain M residue 1211 VAL Chi-restraints excluded: chain O residue 382 LEU Chi-restraints excluded: chain I residue 57 LEU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 169 VAL Chi-restraints excluded: chain I residue 294 CYS Chi-restraints excluded: chain I residue 330 LEU Chi-restraints excluded: chain I residue 351 TYR Chi-restraints excluded: chain I residue 368 LEU Chi-restraints excluded: chain I residue 492 MET Chi-restraints excluded: chain I residue 515 LYS 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 785 MET Chi-restraints excluded: chain I residue 789 MET Chi-restraints excluded: chain I residue 832 ILE Chi-restraints excluded: chain I residue 898 MET Chi-restraints excluded: chain I residue 920 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 1200 MET 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 161 LEU Chi-restraints excluded: chain B residue 227 TYR Chi-restraints excluded: chain B residue 229 ASN Chi-restraints excluded: chain B residue 257 ASN Chi-restraints excluded: chain B residue 269 LEU Chi-restraints excluded: chain B residue 341 SER Chi-restraints excluded: chain B residue 347 ARG Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 477 ARG Chi-restraints excluded: chain B residue 523 VAL Chi-restraints excluded: chain B residue 635 LEU Chi-restraints excluded: chain B residue 643 LYS Chi-restraints excluded: chain B residue 775 SER Chi-restraints excluded: chain B residue 782 VAL Chi-restraints excluded: chain B residue 789 THR Chi-restraints excluded: chain B residue 810 VAL Chi-restraints excluded: chain B residue 820 GLU 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 58 SER 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 144 ARG 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 297 LEU Chi-restraints excluded: chain F residue 307 LEU Chi-restraints excluded: chain F residue 341 SER Chi-restraints excluded: chain F residue 372 MET Chi-restraints excluded: chain F residue 415 ASP Chi-restraints excluded: chain F residue 440 LEU Chi-restraints excluded: chain F residue 486 GLN Chi-restraints excluded: chain F residue 505 ARG Chi-restraints excluded: chain F residue 532 GLN Chi-restraints excluded: chain F residue 567 ARG Chi-restraints excluded: chain F residue 594 LEU Chi-restraints excluded: chain F residue 616 LEU Chi-restraints excluded: chain F residue 624 ASP 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 683 LYS 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 811 THR 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 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 1051 MET Chi-restraints excluded: chain F residue 1092 ILE 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 197 ASP Chi-restraints excluded: chain J residue 227 TYR Chi-restraints excluded: chain J residue 270 ASP Chi-restraints excluded: chain J residue 334 LEU Chi-restraints excluded: chain J residue 395 VAL Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain J residue 763 SER Chi-restraints excluded: chain J residue 782 VAL Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 845 ARG Chi-restraints excluded: chain J residue 897 LEU Chi-restraints excluded: chain J residue 958 VAL Chi-restraints excluded: chain J residue 994 GLN Chi-restraints excluded: chain J residue 1005 VAL Chi-restraints excluded: chain J residue 1017 GLU Chi-restraints excluded: chain J residue 1091 LEU Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain N residue 61 LEU Chi-restraints excluded: chain N residue 225 SER Chi-restraints excluded: chain N residue 227 TYR Chi-restraints excluded: chain N residue 317 LEU Chi-restraints excluded: chain N residue 432 SER Chi-restraints excluded: chain N residue 467 VAL Chi-restraints excluded: chain N residue 474 LYS Chi-restraints excluded: chain N residue 505 ARG Chi-restraints excluded: chain N residue 523 VAL 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 667 GLN Chi-restraints excluded: chain N residue 717 SER Chi-restraints excluded: chain N residue 730 LYS Chi-restraints excluded: chain N residue 782 VAL Chi-restraints excluded: chain N residue 789 THR Chi-restraints excluded: chain N residue 820 GLU Chi-restraints excluded: chain N residue 872 LEU Chi-restraints excluded: chain N residue 929 GLN Chi-restraints excluded: chain N residue 951 ARG Chi-restraints excluded: chain N residue 958 VAL Chi-restraints excluded: chain N residue 977 MET Chi-restraints excluded: chain N residue 985 ASP 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: 0.9980 chunk 689 optimal weight: 0.8980 chunk 198 optimal weight: 0.0770 chunk 596 optimal weight: 3.9990 chunk 95 optimal weight: 6.9990 chunk 179 optimal weight: 1.9990 chunk 648 optimal weight: 0.9990 chunk 271 optimal weight: 0.9990 chunk 665 optimal weight: 0.5980 chunk 82 optimal weight: 0.9980 chunk 119 optimal weight: 2.9990 overall best weight: 0.7138 ------------------------------------------------------------------------------- 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 243 ASN ** A 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1166 GLN E 20 GLN ** E 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 236 GLN E 239 GLN ** E 489 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 523 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 527 GLN E 559 GLN ** E1065 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 198 ASN ** M 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 64 ASN ** I 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 536 ASN ** 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 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 486 GLN B 612 HIS B 840 ASN B 863 ASN B 916 GLN B 947 GLN ** 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 532 GLN F 612 HIS F 625 ASN 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 603 GLN ** J 667 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 947 GLN N 389 GLN N 522 GLN N 600 ASN N 863 ASN N 947 GLN N 966 GLN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4124 r_free = 0.4124 target = 0.182861 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3582 r_free = 0.3582 target = 0.135040 restraints weight = 81883.353| |-----------------------------------------------------------------------------| r_work (start): 0.3533 rms_B_bonded: 2.22 r_work: 0.3406 rms_B_bonded: 2.70 restraints_weight: 0.5000 r_work: 0.3258 rms_B_bonded: 4.20 restraints_weight: 0.2500 r_work (final): 0.3258 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7632 moved from start: 0.4703 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= 0.266 Angle : 0.643 15.726 91140 Z= 0.320 Chirality : 0.044 0.494 10172 Planarity : 0.005 0.080 11688 Dihedral : 5.791 128.924 9062 Min Nonbonded Distance : 2.053 Molprobity Statistics. All-atom Clashscore : 14.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.26 % Favored : 96.74 % Rotamer: Outliers : 3.22 % Allowed : 28.98 % Favored : 67.80 % 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: 0.20 (0.09), residues: 8108 helix: 0.71 (0.08), residues: 4088 sheet: -1.19 (0.28), residues: 288 loop : -0.29 (0.10), residues: 3732 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP N 719 HIS 0.024 0.001 HIS I 132 PHE 0.034 0.002 PHE M 331 TYR 0.035 0.001 TYR N 900 ARG 0.020 0.001 ARG B 288 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 43722.09 seconds wall clock time: 749 minutes 3.41 seconds (44943.41 seconds total)