Starting phenix.real_space_refine on Mon Sep 30 06:48:37 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hdr_34678/09_2024/8hdr_34678.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hdr_34678/09_2024/8hdr_34678.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.66 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hdr_34678/09_2024/8hdr_34678.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hdr_34678/09_2024/8hdr_34678.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hdr_34678/09_2024/8hdr_34678.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hdr_34678/09_2024/8hdr_34678.cif" } resolution = 3.66 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.005 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 252 5.16 5 C 49536 2.51 5 N 13620 2.21 5 O 15300 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 149 residue(s): 0.18s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 78708 Number of models: 1 Model: "" Number of chains: 54 Chain: "1" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "2" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "A" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 845 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 5, 'TRANS': 104} Chain: "B" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 845 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 5, 'TRANS': 104} Chain: "C" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 845 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 5, 'TRANS': 104} Chain: "D" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 845 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 5, 'TRANS': 104} Chain: "E" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 845 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 5, 'TRANS': 104} Chain: "F" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 845 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 5, 'TRANS': 104} Chain: "G" Number of atoms: 1247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1247 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 7, 'TRANS': 148} Chain: "H" Number of atoms: 1247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1247 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 7, 'TRANS': 148} Chain: "I" Number of atoms: 1247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1247 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 7, 'TRANS': 148} Chain: "J" Number of atoms: 1247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1247 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 7, 'TRANS': 148} Chain: "K" Number of atoms: 1247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1247 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 7, 'TRANS': 148} Chain: "L" Number of atoms: 1247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1247 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 7, 'TRANS': 148} Chain: "M" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "N" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "O" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "P" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "Q" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "R" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "S" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "T" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "U" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "V" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "W" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "X" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "Y" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "Z" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "a" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "b" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "c" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "d" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "e" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "f" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "g" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "h" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "i" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "j" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "k" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "l" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "m" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "n" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "o" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "p" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "q" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "r" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "s" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "t" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "u" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "v" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "w" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "x" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "y" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "z" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Time building chain proxies: 35.27, per 1000 atoms: 0.45 Number of scatterers: 78708 At special positions: 0 Unit cell: (197.535, 194.496, 255.276, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 252 16.00 O 15300 8.00 N 13620 7.00 C 49536 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 14.66 Conformation dependent library (CDL) restraints added in 7.7 seconds 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 19020 Finding SS restraints... Secondary structure from input PDB file: 264 helices and 128 sheets defined 23.7% alpha, 16.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.06 Creating SS restraints... Processing helix chain '1' and resid 69 through 85 removed outlier: 3.517A pdb=" N MET 1 80 " --> pdb=" O THR 1 76 " (cutoff:3.500A) Processing helix chain '2' and resid 69 through 85 removed outlier: 3.517A pdb=" N MET 2 80 " --> pdb=" O THR 2 76 " (cutoff:3.500A) Processing helix chain 'A' and resid 4 through 8 Processing helix chain 'B' and resid 4 through 8 Processing helix chain 'C' and resid 4 through 8 Processing helix chain 'D' and resid 4 through 8 Processing helix chain 'E' and resid 4 through 8 Processing helix chain 'F' and resid 4 through 8 Processing helix chain 'G' and resid 78 through 90 Processing helix chain 'H' and resid 78 through 90 Processing helix chain 'I' and resid 78 through 90 Processing helix chain 'J' and resid 78 through 90 Processing helix chain 'K' and resid 78 through 90 Processing helix chain 'L' and resid 78 through 90 Processing helix chain 'M' and resid 5 through 8 removed outlier: 3.578A pdb=" N ARG M 8 " --> pdb=" O PRO M 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 5 through 8' Processing helix chain 'M' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER M 72 " --> pdb=" O LYS M 68 " (cutoff:3.500A) Processing helix chain 'M' and resid 100 through 109 Processing helix chain 'M' and resid 129 through 131 No H-bonds generated for 'chain 'M' and resid 129 through 131' Processing helix chain 'M' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL M 136 " --> pdb=" O LEU M 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU M 140 " --> pdb=" O VAL M 136 " (cutoff:3.500A) Processing helix chain 'M' and resid 153 through 157 removed outlier: 4.445A pdb=" N GLU M 156 " --> pdb=" O ALA M 153 " (cutoff:3.500A) Processing helix chain 'M' and resid 163 through 168 Processing helix chain 'M' and resid 186 through 191 removed outlier: 3.647A pdb=" N SER M 190 " --> pdb=" O TYR M 186 " (cutoff:3.500A) Processing helix chain 'M' and resid 229 through 233 removed outlier: 3.764A pdb=" N GLY M 232 " --> pdb=" O ALA M 229 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHE M 233 " --> pdb=" O ILE M 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 229 through 233' Processing helix chain 'M' and resid 271 through 293 removed outlier: 3.584A pdb=" N GLU M 286 " --> pdb=" O ALA M 282 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N PHE M 292 " --> pdb=" O MET M 288 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU M 293 " --> pdb=" O LEU M 289 " (cutoff:3.500A) Processing helix chain 'M' and resid 301 through 310 Processing helix chain 'M' and resid 311 through 323 removed outlier: 3.945A pdb=" N GLN M 317 " --> pdb=" O ARG M 313 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG M 321 " --> pdb=" O GLN M 317 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA M 322 " --> pdb=" O LEU M 318 " (cutoff:3.500A) Processing helix chain 'M' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP M 349 " --> pdb=" O SER M 346 " (cutoff:3.500A) Processing helix chain 'M' and resid 351 through 356 Processing helix chain 'N' and resid 5 through 8 removed outlier: 3.578A pdb=" N ARG N 8 " --> pdb=" O PRO N 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 5 through 8' Processing helix chain 'N' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER N 72 " --> pdb=" O LYS N 68 " (cutoff:3.500A) Processing helix chain 'N' and resid 100 through 109 Processing helix chain 'N' and resid 129 through 131 No H-bonds generated for 'chain 'N' and resid 129 through 131' Processing helix chain 'N' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL N 136 " --> pdb=" O LEU N 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU N 140 " --> pdb=" O VAL N 136 " (cutoff:3.500A) Processing helix chain 'N' and resid 153 through 157 removed outlier: 4.445A pdb=" N GLU N 156 " --> pdb=" O ALA N 153 " (cutoff:3.500A) Processing helix chain 'N' and resid 163 through 168 Processing helix chain 'N' and resid 186 through 191 removed outlier: 3.647A pdb=" N SER N 190 " --> pdb=" O TYR N 186 " (cutoff:3.500A) Processing helix chain 'N' and resid 229 through 233 removed outlier: 3.765A pdb=" N GLY N 232 " --> pdb=" O ALA N 229 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHE N 233 " --> pdb=" O ILE N 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 229 through 233' Processing helix chain 'N' and resid 271 through 293 removed outlier: 3.584A pdb=" N GLU N 286 " --> pdb=" O ALA N 282 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE N 292 " --> pdb=" O MET N 288 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU N 293 " --> pdb=" O LEU N 289 " (cutoff:3.500A) Processing helix chain 'N' and resid 301 through 310 Processing helix chain 'N' and resid 311 through 323 removed outlier: 3.944A pdb=" N GLN N 317 " --> pdb=" O ARG N 313 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ARG N 321 " --> pdb=" O GLN N 317 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA N 322 " --> pdb=" O LEU N 318 " (cutoff:3.500A) Processing helix chain 'N' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP N 349 " --> pdb=" O SER N 346 " (cutoff:3.500A) Processing helix chain 'N' and resid 351 through 356 Processing helix chain 'O' and resid 5 through 9 removed outlier: 3.578A pdb=" N ARG O 8 " --> pdb=" O PRO O 5 " (cutoff:3.500A) Processing helix chain 'O' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER O 72 " --> pdb=" O LYS O 68 " (cutoff:3.500A) Processing helix chain 'O' and resid 100 through 109 Processing helix chain 'O' and resid 129 through 131 No H-bonds generated for 'chain 'O' and resid 129 through 131' Processing helix chain 'O' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL O 136 " --> pdb=" O LEU O 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU O 140 " --> pdb=" O VAL O 136 " (cutoff:3.500A) Processing helix chain 'O' and resid 153 through 157 removed outlier: 4.445A pdb=" N GLU O 156 " --> pdb=" O ALA O 153 " (cutoff:3.500A) Processing helix chain 'O' and resid 163 through 168 Processing helix chain 'O' and resid 186 through 191 removed outlier: 3.646A pdb=" N SER O 190 " --> pdb=" O TYR O 186 " (cutoff:3.500A) Processing helix chain 'O' and resid 229 through 233 removed outlier: 3.764A pdb=" N GLY O 232 " --> pdb=" O ALA O 229 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHE O 233 " --> pdb=" O ILE O 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 229 through 233' Processing helix chain 'O' and resid 271 through 293 removed outlier: 3.585A pdb=" N GLU O 286 " --> pdb=" O ALA O 282 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE O 292 " --> pdb=" O MET O 288 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU O 293 " --> pdb=" O LEU O 289 " (cutoff:3.500A) Processing helix chain 'O' and resid 301 through 310 Processing helix chain 'O' and resid 311 through 323 removed outlier: 3.944A pdb=" N GLN O 317 " --> pdb=" O ARG O 313 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ARG O 321 " --> pdb=" O GLN O 317 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA O 322 " --> pdb=" O LEU O 318 " (cutoff:3.500A) Processing helix chain 'O' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP O 349 " --> pdb=" O SER O 346 " (cutoff:3.500A) Processing helix chain 'O' and resid 351 through 356 Processing helix chain 'P' and resid 5 through 8 removed outlier: 3.578A pdb=" N ARG P 8 " --> pdb=" O PRO P 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 5 through 8' Processing helix chain 'P' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER P 72 " --> pdb=" O LYS P 68 " (cutoff:3.500A) Processing helix chain 'P' and resid 100 through 109 Processing helix chain 'P' and resid 129 through 131 No H-bonds generated for 'chain 'P' and resid 129 through 131' Processing helix chain 'P' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL P 136 " --> pdb=" O LEU P 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU P 140 " --> pdb=" O VAL P 136 " (cutoff:3.500A) Processing helix chain 'P' and resid 153 through 157 removed outlier: 4.444A pdb=" N GLU P 156 " --> pdb=" O ALA P 153 " (cutoff:3.500A) Processing helix chain 'P' and resid 163 through 168 Processing helix chain 'P' and resid 186 through 191 removed outlier: 3.647A pdb=" N SER P 190 " --> pdb=" O TYR P 186 " (cutoff:3.500A) Processing helix chain 'P' and resid 229 through 233 removed outlier: 3.763A pdb=" N GLY P 232 " --> pdb=" O ALA P 229 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHE P 233 " --> pdb=" O ILE P 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 229 through 233' Processing helix chain 'P' and resid 271 through 293 removed outlier: 3.584A pdb=" N GLU P 286 " --> pdb=" O ALA P 282 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE P 292 " --> pdb=" O MET P 288 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU P 293 " --> pdb=" O LEU P 289 " (cutoff:3.500A) Processing helix chain 'P' and resid 301 through 310 Processing helix chain 'P' and resid 311 through 323 removed outlier: 3.944A pdb=" N GLN P 317 " --> pdb=" O ARG P 313 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG P 321 " --> pdb=" O GLN P 317 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA P 322 " --> pdb=" O LEU P 318 " (cutoff:3.500A) Processing helix chain 'P' and resid 346 through 350 removed outlier: 4.241A pdb=" N ASP P 349 " --> pdb=" O SER P 346 " (cutoff:3.500A) Processing helix chain 'P' and resid 351 through 356 Processing helix chain 'Q' and resid 5 through 8 removed outlier: 3.577A pdb=" N ARG Q 8 " --> pdb=" O PRO Q 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 5 through 8' Processing helix chain 'Q' and resid 66 through 74 removed outlier: 4.671A pdb=" N SER Q 72 " --> pdb=" O LYS Q 68 " (cutoff:3.500A) Processing helix chain 'Q' and resid 100 through 109 Processing helix chain 'Q' and resid 129 through 131 No H-bonds generated for 'chain 'Q' and resid 129 through 131' Processing helix chain 'Q' and resid 132 through 140 removed outlier: 3.800A pdb=" N VAL Q 136 " --> pdb=" O LEU Q 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU Q 140 " --> pdb=" O VAL Q 136 " (cutoff:3.500A) Processing helix chain 'Q' and resid 153 through 157 removed outlier: 4.443A pdb=" N GLU Q 156 " --> pdb=" O ALA Q 153 " (cutoff:3.500A) Processing helix chain 'Q' and resid 163 through 168 Processing helix chain 'Q' and resid 186 through 191 removed outlier: 3.647A pdb=" N SER Q 190 " --> pdb=" O TYR Q 186 " (cutoff:3.500A) Processing helix chain 'Q' and resid 229 through 233 removed outlier: 3.765A pdb=" N GLY Q 232 " --> pdb=" O ALA Q 229 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHE Q 233 " --> pdb=" O ILE Q 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 229 through 233' Processing helix chain 'Q' and resid 271 through 293 removed outlier: 3.584A pdb=" N GLU Q 286 " --> pdb=" O ALA Q 282 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE Q 292 " --> pdb=" O MET Q 288 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU Q 293 " --> pdb=" O LEU Q 289 " (cutoff:3.500A) Processing helix chain 'Q' and resid 301 through 310 Processing helix chain 'Q' and resid 311 through 323 removed outlier: 3.944A pdb=" N GLN Q 317 " --> pdb=" O ARG Q 313 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG Q 321 " --> pdb=" O GLN Q 317 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA Q 322 " --> pdb=" O LEU Q 318 " (cutoff:3.500A) Processing helix chain 'Q' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP Q 349 " --> pdb=" O SER Q 346 " (cutoff:3.500A) Processing helix chain 'Q' and resid 351 through 356 Processing helix chain 'R' and resid 5 through 8 removed outlier: 3.577A pdb=" N ARG R 8 " --> pdb=" O PRO R 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 5 through 8' Processing helix chain 'R' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER R 72 " --> pdb=" O LYS R 68 " (cutoff:3.500A) Processing helix chain 'R' and resid 100 through 109 Processing helix chain 'R' and resid 129 through 131 No H-bonds generated for 'chain 'R' and resid 129 through 131' Processing helix chain 'R' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL R 136 " --> pdb=" O LEU R 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU R 140 " --> pdb=" O VAL R 136 " (cutoff:3.500A) Processing helix chain 'R' and resid 153 through 157 removed outlier: 4.444A pdb=" N GLU R 156 " --> pdb=" O ALA R 153 " (cutoff:3.500A) Processing helix chain 'R' and resid 163 through 168 Processing helix chain 'R' and resid 186 through 191 removed outlier: 3.646A pdb=" N SER R 190 " --> pdb=" O TYR R 186 " (cutoff:3.500A) Processing helix chain 'R' and resid 229 through 233 removed outlier: 3.764A pdb=" N GLY R 232 " --> pdb=" O ALA R 229 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHE R 233 " --> pdb=" O ILE R 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 229 through 233' Processing helix chain 'R' and resid 271 through 293 removed outlier: 3.585A pdb=" N GLU R 286 " --> pdb=" O ALA R 282 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE R 292 " --> pdb=" O MET R 288 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU R 293 " --> pdb=" O LEU R 289 " (cutoff:3.500A) Processing helix chain 'R' and resid 301 through 310 Processing helix chain 'R' and resid 311 through 323 removed outlier: 3.945A pdb=" N GLN R 317 " --> pdb=" O ARG R 313 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG R 321 " --> pdb=" O GLN R 317 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA R 322 " --> pdb=" O LEU R 318 " (cutoff:3.500A) Processing helix chain 'R' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP R 349 " --> pdb=" O SER R 346 " (cutoff:3.500A) Processing helix chain 'R' and resid 351 through 356 Processing helix chain 'S' and resid 5 through 9 removed outlier: 3.577A pdb=" N ARG S 8 " --> pdb=" O PRO S 5 " (cutoff:3.500A) Processing helix chain 'S' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER S 72 " --> pdb=" O LYS S 68 " (cutoff:3.500A) Processing helix chain 'S' and resid 100 through 109 Processing helix chain 'S' and resid 129 through 131 No H-bonds generated for 'chain 'S' and resid 129 through 131' Processing helix chain 'S' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL S 136 " --> pdb=" O LEU S 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU S 140 " --> pdb=" O VAL S 136 " (cutoff:3.500A) Processing helix chain 'S' and resid 153 through 157 removed outlier: 4.444A pdb=" N GLU S 156 " --> pdb=" O ALA S 153 " (cutoff:3.500A) Processing helix chain 'S' and resid 163 through 168 Processing helix chain 'S' and resid 186 through 191 removed outlier: 3.647A pdb=" N SER S 190 " --> pdb=" O TYR S 186 " (cutoff:3.500A) Processing helix chain 'S' and resid 229 through 233 removed outlier: 3.765A pdb=" N GLY S 232 " --> pdb=" O ALA S 229 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N PHE S 233 " --> pdb=" O ILE S 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 229 through 233' Processing helix chain 'S' and resid 271 through 293 removed outlier: 3.584A pdb=" N GLU S 286 " --> pdb=" O ALA S 282 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE S 292 " --> pdb=" O MET S 288 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU S 293 " --> pdb=" O LEU S 289 " (cutoff:3.500A) Processing helix chain 'S' and resid 301 through 310 Processing helix chain 'S' and resid 311 through 323 removed outlier: 3.944A pdb=" N GLN S 317 " --> pdb=" O ARG S 313 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ARG S 321 " --> pdb=" O GLN S 317 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA S 322 " --> pdb=" O LEU S 318 " (cutoff:3.500A) Processing helix chain 'S' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP S 349 " --> pdb=" O SER S 346 " (cutoff:3.500A) Processing helix chain 'S' and resid 351 through 356 Processing helix chain 'T' and resid 5 through 9 removed outlier: 3.577A pdb=" N ARG T 8 " --> pdb=" O PRO T 5 " (cutoff:3.500A) Processing helix chain 'T' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER T 72 " --> pdb=" O LYS T 68 " (cutoff:3.500A) Processing helix chain 'T' and resid 100 through 109 Processing helix chain 'T' and resid 129 through 131 No H-bonds generated for 'chain 'T' and resid 129 through 131' Processing helix chain 'T' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL T 136 " --> pdb=" O LEU T 132 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLU T 140 " --> pdb=" O VAL T 136 " (cutoff:3.500A) Processing helix chain 'T' and resid 153 through 157 removed outlier: 4.444A pdb=" N GLU T 156 " --> pdb=" O ALA T 153 " (cutoff:3.500A) Processing helix chain 'T' and resid 163 through 168 Processing helix chain 'T' and resid 186 through 191 removed outlier: 3.647A pdb=" N SER T 190 " --> pdb=" O TYR T 186 " (cutoff:3.500A) Processing helix chain 'T' and resid 229 through 233 removed outlier: 3.764A pdb=" N GLY T 232 " --> pdb=" O ALA T 229 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHE T 233 " --> pdb=" O ILE T 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 229 through 233' Processing helix chain 'T' and resid 271 through 293 removed outlier: 3.583A pdb=" N GLU T 286 " --> pdb=" O ALA T 282 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE T 292 " --> pdb=" O MET T 288 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU T 293 " --> pdb=" O LEU T 289 " (cutoff:3.500A) Processing helix chain 'T' and resid 301 through 310 Processing helix chain 'T' and resid 311 through 323 removed outlier: 3.945A pdb=" N GLN T 317 " --> pdb=" O ARG T 313 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG T 321 " --> pdb=" O GLN T 317 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA T 322 " --> pdb=" O LEU T 318 " (cutoff:3.500A) Processing helix chain 'T' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP T 349 " --> pdb=" O SER T 346 " (cutoff:3.500A) Processing helix chain 'T' and resid 351 through 356 Processing helix chain 'U' and resid 5 through 9 removed outlier: 3.577A pdb=" N ARG U 8 " --> pdb=" O PRO U 5 " (cutoff:3.500A) Processing helix chain 'U' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER U 72 " --> pdb=" O LYS U 68 " (cutoff:3.500A) Processing helix chain 'U' and resid 100 through 109 Processing helix chain 'U' and resid 129 through 131 No H-bonds generated for 'chain 'U' and resid 129 through 131' Processing helix chain 'U' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL U 136 " --> pdb=" O LEU U 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU U 140 " --> pdb=" O VAL U 136 " (cutoff:3.500A) Processing helix chain 'U' and resid 153 through 157 removed outlier: 4.444A pdb=" N GLU U 156 " --> pdb=" O ALA U 153 " (cutoff:3.500A) Processing helix chain 'U' and resid 163 through 168 Processing helix chain 'U' and resid 186 through 191 removed outlier: 3.647A pdb=" N SER U 190 " --> pdb=" O TYR U 186 " (cutoff:3.500A) Processing helix chain 'U' and resid 229 through 233 removed outlier: 3.764A pdb=" N GLY U 232 " --> pdb=" O ALA U 229 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHE U 233 " --> pdb=" O ILE U 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 229 through 233' Processing helix chain 'U' and resid 271 through 293 removed outlier: 3.583A pdb=" N GLU U 286 " --> pdb=" O ALA U 282 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE U 292 " --> pdb=" O MET U 288 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU U 293 " --> pdb=" O LEU U 289 " (cutoff:3.500A) Processing helix chain 'U' and resid 301 through 310 Processing helix chain 'U' and resid 311 through 323 removed outlier: 3.945A pdb=" N GLN U 317 " --> pdb=" O ARG U 313 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ARG U 321 " --> pdb=" O GLN U 317 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA U 322 " --> pdb=" O LEU U 318 " (cutoff:3.500A) Processing helix chain 'U' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP U 349 " --> pdb=" O SER U 346 " (cutoff:3.500A) Processing helix chain 'U' and resid 351 through 356 Processing helix chain 'V' and resid 5 through 9 removed outlier: 3.577A pdb=" N ARG V 8 " --> pdb=" O PRO V 5 " (cutoff:3.500A) Processing helix chain 'V' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER V 72 " --> pdb=" O LYS V 68 " (cutoff:3.500A) Processing helix chain 'V' and resid 100 through 109 Processing helix chain 'V' and resid 129 through 131 No H-bonds generated for 'chain 'V' and resid 129 through 131' Processing helix chain 'V' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL V 136 " --> pdb=" O LEU V 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU V 140 " --> pdb=" O VAL V 136 " (cutoff:3.500A) Processing helix chain 'V' and resid 153 through 157 removed outlier: 4.443A pdb=" N GLU V 156 " --> pdb=" O ALA V 153 " (cutoff:3.500A) Processing helix chain 'V' and resid 163 through 168 Processing helix chain 'V' and resid 186 through 191 removed outlier: 3.647A pdb=" N SER V 190 " --> pdb=" O TYR V 186 " (cutoff:3.500A) Processing helix chain 'V' and resid 229 through 233 removed outlier: 3.764A pdb=" N GLY V 232 " --> pdb=" O ALA V 229 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N PHE V 233 " --> pdb=" O ILE V 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 229 through 233' Processing helix chain 'V' and resid 271 through 293 removed outlier: 3.585A pdb=" N GLU V 286 " --> pdb=" O ALA V 282 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE V 292 " --> pdb=" O MET V 288 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU V 293 " --> pdb=" O LEU V 289 " (cutoff:3.500A) Processing helix chain 'V' and resid 301 through 310 Processing helix chain 'V' and resid 311 through 323 removed outlier: 3.944A pdb=" N GLN V 317 " --> pdb=" O ARG V 313 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG V 321 " --> pdb=" O GLN V 317 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA V 322 " --> pdb=" O LEU V 318 " (cutoff:3.500A) Processing helix chain 'V' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP V 349 " --> pdb=" O SER V 346 " (cutoff:3.500A) Processing helix chain 'V' and resid 351 through 356 Processing helix chain 'W' and resid 5 through 9 removed outlier: 3.577A pdb=" N ARG W 8 " --> pdb=" O PRO W 5 " (cutoff:3.500A) Processing helix chain 'W' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER W 72 " --> pdb=" O LYS W 68 " (cutoff:3.500A) Processing helix chain 'W' and resid 100 through 109 Processing helix chain 'W' and resid 129 through 131 No H-bonds generated for 'chain 'W' and resid 129 through 131' Processing helix chain 'W' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL W 136 " --> pdb=" O LEU W 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU W 140 " --> pdb=" O VAL W 136 " (cutoff:3.500A) Processing helix chain 'W' and resid 153 through 157 removed outlier: 4.444A pdb=" N GLU W 156 " --> pdb=" O ALA W 153 " (cutoff:3.500A) Processing helix chain 'W' and resid 163 through 168 Processing helix chain 'W' and resid 186 through 191 removed outlier: 3.646A pdb=" N SER W 190 " --> pdb=" O TYR W 186 " (cutoff:3.500A) Processing helix chain 'W' and resid 229 through 233 removed outlier: 3.765A pdb=" N GLY W 232 " --> pdb=" O ALA W 229 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHE W 233 " --> pdb=" O ILE W 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 229 through 233' Processing helix chain 'W' and resid 271 through 293 removed outlier: 3.584A pdb=" N GLU W 286 " --> pdb=" O ALA W 282 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE W 292 " --> pdb=" O MET W 288 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU W 293 " --> pdb=" O LEU W 289 " (cutoff:3.500A) Processing helix chain 'W' and resid 301 through 310 Processing helix chain 'W' and resid 311 through 323 removed outlier: 3.945A pdb=" N GLN W 317 " --> pdb=" O ARG W 313 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ARG W 321 " --> pdb=" O GLN W 317 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA W 322 " --> pdb=" O LEU W 318 " (cutoff:3.500A) Processing helix chain 'W' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP W 349 " --> pdb=" O SER W 346 " (cutoff:3.500A) Processing helix chain 'W' and resid 351 through 356 Processing helix chain 'X' and resid 5 through 9 removed outlier: 3.577A pdb=" N ARG X 8 " --> pdb=" O PRO X 5 " (cutoff:3.500A) Processing helix chain 'X' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER X 72 " --> pdb=" O LYS X 68 " (cutoff:3.500A) Processing helix chain 'X' and resid 100 through 109 Processing helix chain 'X' and resid 129 through 131 No H-bonds generated for 'chain 'X' and resid 129 through 131' Processing helix chain 'X' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL X 136 " --> pdb=" O LEU X 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU X 140 " --> pdb=" O VAL X 136 " (cutoff:3.500A) Processing helix chain 'X' and resid 153 through 157 removed outlier: 4.445A pdb=" N GLU X 156 " --> pdb=" O ALA X 153 " (cutoff:3.500A) Processing helix chain 'X' and resid 163 through 168 Processing helix chain 'X' and resid 186 through 191 removed outlier: 3.647A pdb=" N SER X 190 " --> pdb=" O TYR X 186 " (cutoff:3.500A) Processing helix chain 'X' and resid 229 through 233 removed outlier: 3.764A pdb=" N GLY X 232 " --> pdb=" O ALA X 229 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHE X 233 " --> pdb=" O ILE X 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 229 through 233' Processing helix chain 'X' and resid 271 through 293 removed outlier: 3.585A pdb=" N GLU X 286 " --> pdb=" O ALA X 282 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N PHE X 292 " --> pdb=" O MET X 288 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU X 293 " --> pdb=" O LEU X 289 " (cutoff:3.500A) Processing helix chain 'X' and resid 301 through 310 Processing helix chain 'X' and resid 311 through 323 removed outlier: 3.945A pdb=" N GLN X 317 " --> pdb=" O ARG X 313 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG X 321 " --> pdb=" O GLN X 317 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA X 322 " --> pdb=" O LEU X 318 " (cutoff:3.500A) Processing helix chain 'X' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP X 349 " --> pdb=" O SER X 346 " (cutoff:3.500A) Processing helix chain 'X' and resid 351 through 356 Processing helix chain 'Y' and resid 7 through 9 No H-bonds generated for 'chain 'Y' and resid 7 through 9' Processing helix chain 'Y' and resid 69 through 85 removed outlier: 3.517A pdb=" N MET Y 80 " --> pdb=" O THR Y 76 " (cutoff:3.500A) Processing helix chain 'Z' and resid 7 through 9 No H-bonds generated for 'chain 'Z' and resid 7 through 9' Processing helix chain 'Z' and resid 69 through 85 removed outlier: 3.516A pdb=" N MET Z 80 " --> pdb=" O THR Z 76 " (cutoff:3.500A) Processing helix chain 'a' and resid 9 through 14 Processing helix chain 'a' and resid 21 through 26 Processing helix chain 'a' and resid 28 through 33 Processing helix chain 'a' and resid 41 through 60 removed outlier: 4.676A pdb=" N LYS a 46 " --> pdb=" O VAL a 42 " (cutoff:3.500A) Proline residue: a 47 - end of helix removed outlier: 3.608A pdb=" N GLU a 60 " --> pdb=" O MET a 56 " (cutoff:3.500A) Processing helix chain 'a' and resid 111 through 125 Processing helix chain 'b' and resid 9 through 14 Processing helix chain 'b' and resid 21 through 26 Processing helix chain 'b' and resid 28 through 33 Processing helix chain 'b' and resid 41 through 60 removed outlier: 4.619A pdb=" N LYS b 46 " --> pdb=" O VAL b 42 " (cutoff:3.500A) Proline residue: b 47 - end of helix removed outlier: 3.580A pdb=" N ALA b 54 " --> pdb=" O LEU b 50 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N GLU b 60 " --> pdb=" O MET b 56 " (cutoff:3.500A) Processing helix chain 'b' and resid 111 through 125 Processing helix chain 'c' and resid 9 through 14 Processing helix chain 'c' and resid 21 through 26 Processing helix chain 'c' and resid 28 through 33 Processing helix chain 'c' and resid 41 through 60 removed outlier: 4.640A pdb=" N LYS c 46 " --> pdb=" O VAL c 42 " (cutoff:3.500A) Proline residue: c 47 - end of helix removed outlier: 3.621A pdb=" N GLU c 60 " --> pdb=" O MET c 56 " (cutoff:3.500A) Processing helix chain 'c' and resid 111 through 125 removed outlier: 3.506A pdb=" N LEU c 123 " --> pdb=" O ARG c 119 " (cutoff:3.500A) Processing helix chain 'd' and resid 9 through 14 Processing helix chain 'd' and resid 21 through 26 Processing helix chain 'd' and resid 28 through 32 Processing helix chain 'd' and resid 41 through 60 removed outlier: 4.554A pdb=" N LYS d 46 " --> pdb=" O VAL d 42 " (cutoff:3.500A) Proline residue: d 47 - end of helix removed outlier: 3.584A pdb=" N ALA d 54 " --> pdb=" O LEU d 50 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU d 60 " --> pdb=" O MET d 56 " (cutoff:3.500A) Processing helix chain 'd' and resid 111 through 125 Processing helix chain 'e' and resid 9 through 14 Processing helix chain 'e' and resid 21 through 26 Processing helix chain 'e' and resid 28 through 33 Processing helix chain 'e' and resid 41 through 60 removed outlier: 4.671A pdb=" N LYS e 46 " --> pdb=" O VAL e 42 " (cutoff:3.500A) Proline residue: e 47 - end of helix removed outlier: 3.638A pdb=" N GLU e 60 " --> pdb=" O MET e 56 " (cutoff:3.500A) Processing helix chain 'e' and resid 111 through 125 Processing helix chain 'f' and resid 9 through 14 Processing helix chain 'f' and resid 21 through 26 Processing helix chain 'f' and resid 28 through 33 Processing helix chain 'f' and resid 41 through 60 removed outlier: 4.600A pdb=" N LYS f 46 " --> pdb=" O VAL f 42 " (cutoff:3.500A) Proline residue: f 47 - end of helix removed outlier: 3.593A pdb=" N ALA f 54 " --> pdb=" O LEU f 50 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLU f 60 " --> pdb=" O MET f 56 " (cutoff:3.500A) Processing helix chain 'f' and resid 111 through 125 Processing helix chain 'g' and resid 9 through 14 Processing helix chain 'g' and resid 21 through 26 Processing helix chain 'g' and resid 28 through 33 Processing helix chain 'g' and resid 41 through 60 removed outlier: 4.668A pdb=" N LYS g 46 " --> pdb=" O VAL g 42 " (cutoff:3.500A) Proline residue: g 47 - end of helix removed outlier: 3.627A pdb=" N GLU g 60 " --> pdb=" O MET g 56 " (cutoff:3.500A) Processing helix chain 'g' and resid 111 through 125 removed outlier: 3.513A pdb=" N LEU g 123 " --> pdb=" O ARG g 119 " (cutoff:3.500A) Processing helix chain 'h' and resid 9 through 14 Processing helix chain 'h' and resid 21 through 26 Processing helix chain 'h' and resid 28 through 33 Processing helix chain 'h' and resid 41 through 60 removed outlier: 4.584A pdb=" N LYS h 46 " --> pdb=" O VAL h 42 " (cutoff:3.500A) Proline residue: h 47 - end of helix removed outlier: 3.569A pdb=" N ALA h 54 " --> pdb=" O LEU h 50 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLU h 60 " --> pdb=" O MET h 56 " (cutoff:3.500A) Processing helix chain 'h' and resid 111 through 125 Processing helix chain 'i' and resid 9 through 14 Processing helix chain 'i' and resid 21 through 26 Processing helix chain 'i' and resid 28 through 33 Processing helix chain 'i' and resid 41 through 60 removed outlier: 4.657A pdb=" N LYS i 46 " --> pdb=" O VAL i 42 " (cutoff:3.500A) Proline residue: i 47 - end of helix removed outlier: 3.515A pdb=" N ALA i 54 " --> pdb=" O LEU i 50 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLU i 60 " --> pdb=" O MET i 56 " (cutoff:3.500A) Processing helix chain 'i' and resid 111 through 125 removed outlier: 3.508A pdb=" N LEU i 123 " --> pdb=" O ARG i 119 " (cutoff:3.500A) Processing helix chain 'j' and resid 9 through 14 Processing helix chain 'j' and resid 21 through 26 Processing helix chain 'j' and resid 28 through 32 Processing helix chain 'j' and resid 41 through 60 removed outlier: 4.609A pdb=" N LYS j 46 " --> pdb=" O VAL j 42 " (cutoff:3.500A) Proline residue: j 47 - end of helix removed outlier: 3.582A pdb=" N ALA j 54 " --> pdb=" O LEU j 50 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLU j 60 " --> pdb=" O MET j 56 " (cutoff:3.500A) Processing helix chain 'j' and resid 111 through 125 Processing helix chain 'k' and resid 9 through 14 Processing helix chain 'k' and resid 21 through 26 Processing helix chain 'k' and resid 28 through 33 Processing helix chain 'k' and resid 41 through 60 removed outlier: 4.697A pdb=" N LYS k 46 " --> pdb=" O VAL k 42 " (cutoff:3.500A) Proline residue: k 47 - end of helix removed outlier: 3.512A pdb=" N ALA k 54 " --> pdb=" O LEU k 50 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLU k 60 " --> pdb=" O MET k 56 " (cutoff:3.500A) Processing helix chain 'k' and resid 111 through 125 Processing helix chain 'l' and resid 9 through 14 Processing helix chain 'l' and resid 21 through 26 Processing helix chain 'l' and resid 28 through 32 Processing helix chain 'l' and resid 41 through 60 removed outlier: 4.662A pdb=" N LYS l 46 " --> pdb=" O VAL l 42 " (cutoff:3.500A) Proline residue: l 47 - end of helix removed outlier: 3.678A pdb=" N ALA l 54 " --> pdb=" O LEU l 50 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N GLU l 60 " --> pdb=" O MET l 56 " (cutoff:3.500A) Processing helix chain 'l' and resid 111 through 125 Processing helix chain 'm' and resid 7 through 9 No H-bonds generated for 'chain 'm' and resid 7 through 9' Processing helix chain 'm' and resid 69 through 85 removed outlier: 3.516A pdb=" N MET m 80 " --> pdb=" O THR m 76 " (cutoff:3.500A) Processing helix chain 'n' and resid 7 through 9 No H-bonds generated for 'chain 'n' and resid 7 through 9' Processing helix chain 'n' and resid 69 through 85 removed outlier: 3.516A pdb=" N MET n 80 " --> pdb=" O THR n 76 " (cutoff:3.500A) Processing helix chain 'o' and resid 7 through 9 No H-bonds generated for 'chain 'o' and resid 7 through 9' Processing helix chain 'o' and resid 69 through 85 removed outlier: 3.516A pdb=" N MET o 80 " --> pdb=" O THR o 76 " (cutoff:3.500A) Processing helix chain 'p' and resid 7 through 9 No H-bonds generated for 'chain 'p' and resid 7 through 9' Processing helix chain 'p' and resid 69 through 85 removed outlier: 3.516A pdb=" N MET p 80 " --> pdb=" O THR p 76 " (cutoff:3.500A) Processing helix chain 'q' and resid 69 through 85 removed outlier: 3.517A pdb=" N MET q 80 " --> pdb=" O THR q 76 " (cutoff:3.500A) Processing helix chain 'r' and resid 69 through 85 removed outlier: 3.516A pdb=" N MET r 80 " --> pdb=" O THR r 76 " (cutoff:3.500A) Processing helix chain 's' and resid 69 through 85 removed outlier: 3.516A pdb=" N MET s 80 " --> pdb=" O THR s 76 " (cutoff:3.500A) Processing helix chain 't' and resid 69 through 85 removed outlier: 3.517A pdb=" N MET t 80 " --> pdb=" O THR t 76 " (cutoff:3.500A) Processing helix chain 'u' and resid 69 through 85 removed outlier: 3.517A pdb=" N MET u 80 " --> pdb=" O THR u 76 " (cutoff:3.500A) Processing helix chain 'v' and resid 69 through 85 removed outlier: 3.516A pdb=" N MET v 80 " --> pdb=" O THR v 76 " (cutoff:3.500A) Processing helix chain 'w' and resid 69 through 85 removed outlier: 3.517A pdb=" N MET w 80 " --> pdb=" O THR w 76 " (cutoff:3.500A) Processing helix chain 'x' and resid 69 through 85 removed outlier: 3.517A pdb=" N MET x 80 " --> pdb=" O THR x 76 " (cutoff:3.500A) Processing helix chain 'y' and resid 69 through 85 removed outlier: 3.517A pdb=" N MET y 80 " --> pdb=" O THR y 76 " (cutoff:3.500A) Processing helix chain 'z' and resid 69 through 85 removed outlier: 3.517A pdb=" N MET z 80 " --> pdb=" O THR z 76 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain '1' and resid 6 through 7 Processing sheet with id=AA2, first strand: chain '1' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG 1 18 " --> pdb=" O LEU 1 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU 1 101 " --> pdb=" O ASP 1 96 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY 1 102 " --> pdb=" O THR 1 137 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain '1' and resid 108 through 110 removed outlier: 3.834A pdb=" N ALA 1 59 " --> pdb=" O THR 1 131 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain '1' and resid 39 through 43 Processing sheet with id=AA5, first strand: chain '1' and resid 116 through 117 removed outlier: 3.835A pdb=" N ALA 2 59 " --> pdb=" O THR 2 131 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain '2' and resid 6 through 7 removed outlier: 7.069A pdb=" N TYR 2 6 " --> pdb=" O GLN r 53 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain '2' and resid 18 through 19 removed outlier: 3.662A pdb=" N ARG 2 18 " --> pdb=" O LEU 2 15 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLU 2 101 " --> pdb=" O ASP 2 96 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY 2 102 " --> pdb=" O THR 2 137 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain '2' and resid 39 through 43 Processing sheet with id=AA9, first strand: chain '2' and resid 116 through 117 removed outlier: 3.834A pdb=" N ALA w 59 " --> pdb=" O THR w 131 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 31 through 43 removed outlier: 6.717A pdb=" N ALA A 31 " --> pdb=" O TYR A 25 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N TYR A 25 " --> pdb=" O ALA A 31 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N GLY A 33 " --> pdb=" O GLY A 23 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N GLY A 23 " --> pdb=" O GLY A 33 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N SER A 35 " --> pdb=" O SER A 21 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ALA A 104 " --> pdb=" O TYR A 90 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 52 through 56 Processing sheet with id=AB3, first strand: chain 'B' and resid 31 through 43 removed outlier: 6.718A pdb=" N ALA B 31 " --> pdb=" O TYR B 25 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N TYR B 25 " --> pdb=" O ALA B 31 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N GLY B 33 " --> pdb=" O GLY B 23 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N GLY B 23 " --> pdb=" O GLY B 33 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N SER B 35 " --> pdb=" O SER B 21 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ALA B 104 " --> pdb=" O TYR B 90 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 52 through 56 Processing sheet with id=AB5, first strand: chain 'C' and resid 31 through 43 removed outlier: 6.717A pdb=" N ALA C 31 " --> pdb=" O TYR C 25 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N TYR C 25 " --> pdb=" O ALA C 31 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N GLY C 33 " --> pdb=" O GLY C 23 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N GLY C 23 " --> pdb=" O GLY C 33 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N SER C 35 " --> pdb=" O SER C 21 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ALA C 104 " --> pdb=" O TYR C 90 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 52 through 56 Processing sheet with id=AB7, first strand: chain 'D' and resid 31 through 43 removed outlier: 6.718A pdb=" N ALA D 31 " --> pdb=" O TYR D 25 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N TYR D 25 " --> pdb=" O ALA D 31 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N GLY D 33 " --> pdb=" O GLY D 23 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N GLY D 23 " --> pdb=" O GLY D 33 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N SER D 35 " --> pdb=" O SER D 21 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ALA D 104 " --> pdb=" O TYR D 90 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'D' and resid 52 through 56 Processing sheet with id=AB9, first strand: chain 'E' and resid 31 through 43 removed outlier: 6.718A pdb=" N ALA E 31 " --> pdb=" O TYR E 25 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N TYR E 25 " --> pdb=" O ALA E 31 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N GLY E 33 " --> pdb=" O GLY E 23 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N GLY E 23 " --> pdb=" O GLY E 33 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N SER E 35 " --> pdb=" O SER E 21 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ALA E 104 " --> pdb=" O TYR E 90 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'E' and resid 52 through 56 Processing sheet with id=AC2, first strand: chain 'F' and resid 31 through 43 removed outlier: 6.718A pdb=" N ALA F 31 " --> pdb=" O TYR F 25 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N TYR F 25 " --> pdb=" O ALA F 31 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N GLY F 33 " --> pdb=" O GLY F 23 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N GLY F 23 " --> pdb=" O GLY F 33 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N SER F 35 " --> pdb=" O SER F 21 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ALA F 104 " --> pdb=" O TYR F 90 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'F' and resid 52 through 56 Processing sheet with id=AC4, first strand: chain 'G' and resid 9 through 11 removed outlier: 6.789A pdb=" N ILE G 10 " --> pdb=" O VAL G 26 " (cutoff:3.500A) removed outlier: 8.866A pdb=" N LEU G 28 " --> pdb=" O ILE G 10 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N GLY G 24 " --> pdb=" O TYR G 75 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N TYR G 75 " --> pdb=" O GLY G 24 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N VAL G 26 " --> pdb=" O GLN G 73 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N GLN G 73 " --> pdb=" O VAL G 26 " (cutoff:3.500A) removed outlier: 5.841A pdb=" N LEU G 28 " --> pdb=" O LEU G 71 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N LEU G 71 " --> pdb=" O LEU G 28 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 65 through 75 current: chain 'G' and resid 124 through 134 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 124 through 134 current: chain 'H' and resid 23 through 33 removed outlier: 5.682A pdb=" N GLY H 24 " --> pdb=" O TYR H 75 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N TYR H 75 " --> pdb=" O GLY H 24 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N VAL H 26 " --> pdb=" O GLN H 73 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N GLN H 73 " --> pdb=" O VAL H 26 " (cutoff:3.500A) removed outlier: 5.842A pdb=" N LEU H 28 " --> pdb=" O LEU H 71 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N LEU H 71 " --> pdb=" O LEU H 28 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 65 through 75 current: chain 'H' and resid 124 through 134 WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 124 through 134 current: chain 'I' and resid 23 through 33 removed outlier: 5.683A pdb=" N GLY I 24 " --> pdb=" O TYR I 75 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N TYR I 75 " --> pdb=" O GLY I 24 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N VAL I 26 " --> pdb=" O GLN I 73 " (cutoff:3.500A) removed outlier: 7.410A pdb=" N GLN I 73 " --> pdb=" O VAL I 26 " (cutoff:3.500A) removed outlier: 5.841A pdb=" N LEU I 28 " --> pdb=" O LEU I 71 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N LEU I 71 " --> pdb=" O LEU I 28 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 65 through 75 current: chain 'I' and resid 124 through 134 WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 124 through 134 current: chain 'J' and resid 23 through 33 removed outlier: 5.683A pdb=" N GLY J 24 " --> pdb=" O TYR J 75 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N TYR J 75 " --> pdb=" O GLY J 24 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N VAL J 26 " --> pdb=" O GLN J 73 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N GLN J 73 " --> pdb=" O VAL J 26 " (cutoff:3.500A) removed outlier: 5.842A pdb=" N LEU J 28 " --> pdb=" O LEU J 71 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N LEU J 71 " --> pdb=" O LEU J 28 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 65 through 75 current: chain 'J' and resid 124 through 134 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 124 through 134 current: chain 'K' and resid 23 through 33 removed outlier: 5.682A pdb=" N GLY K 24 " --> pdb=" O TYR K 75 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N TYR K 75 " --> pdb=" O GLY K 24 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N VAL K 26 " --> pdb=" O GLN K 73 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N GLN K 73 " --> pdb=" O VAL K 26 " (cutoff:3.500A) removed outlier: 5.842A pdb=" N LEU K 28 " --> pdb=" O LEU K 71 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N LEU K 71 " --> pdb=" O LEU K 28 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 65 through 75 current: chain 'K' and resid 124 through 134 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 124 through 134 current: chain 'L' and resid 23 through 33 removed outlier: 5.683A pdb=" N GLY L 24 " --> pdb=" O TYR L 75 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N TYR L 75 " --> pdb=" O GLY L 24 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N VAL L 26 " --> pdb=" O GLN L 73 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N GLN L 73 " --> pdb=" O VAL L 26 " (cutoff:3.500A) removed outlier: 5.842A pdb=" N LEU L 28 " --> pdb=" O LEU L 71 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N LEU L 71 " --> pdb=" O LEU L 28 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'L' and resid 65 through 75 current: chain 'L' and resid 124 through 134 Processing sheet with id=AC5, first strand: chain 'G' and resid 40 through 45 removed outlier: 3.758A pdb=" N THR G 40 " --> pdb=" O GLU G 63 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N VAL G 58 " --> pdb=" O VAL G 141 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'G' and resid 115 through 116 Processing sheet with id=AC7, first strand: chain 'G' and resid 143 through 144 removed outlier: 4.544A pdb=" N VAL M 298 " --> pdb=" O ILE G 144 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'G' and resid 149 through 151 removed outlier: 3.882A pdb=" N ASN G 150 " --> pdb=" O ILE M 363 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N VAL M 365 " --> pdb=" O ASN G 150 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'H' and resid 40 through 45 removed outlier: 3.759A pdb=" N THR H 40 " --> pdb=" O GLU H 63 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N VAL H 58 " --> pdb=" O VAL H 141 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'H' and resid 115 through 116 Processing sheet with id=AD2, first strand: chain 'H' and resid 143 through 144 removed outlier: 4.560A pdb=" N VAL N 298 " --> pdb=" O ILE H 144 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'H' and resid 149 through 151 removed outlier: 3.860A pdb=" N ASN H 150 " --> pdb=" O ILE N 363 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N VAL N 365 " --> pdb=" O ASN H 150 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'I' and resid 40 through 45 removed outlier: 3.759A pdb=" N THR I 40 " --> pdb=" O GLU I 63 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N VAL I 58 " --> pdb=" O VAL I 141 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'I' and resid 115 through 116 Processing sheet with id=AD6, first strand: chain 'I' and resid 143 through 144 removed outlier: 4.867A pdb=" N VAL O 298 " --> pdb=" O ILE I 144 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'I' and resid 149 through 151 removed outlier: 3.873A pdb=" N ASN I 150 " --> pdb=" O ILE O 363 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N VAL O 365 " --> pdb=" O ASN I 150 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'J' and resid 40 through 45 removed outlier: 3.759A pdb=" N THR J 40 " --> pdb=" O GLU J 63 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N VAL J 58 " --> pdb=" O VAL J 141 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'J' and resid 115 through 116 Processing sheet with id=AE1, first strand: chain 'J' and resid 143 through 144 removed outlier: 4.856A pdb=" N VAL P 298 " --> pdb=" O ILE J 144 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'J' and resid 149 through 151 removed outlier: 3.872A pdb=" N ASN J 150 " --> pdb=" O ILE P 363 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N VAL P 365 " --> pdb=" O ASN J 150 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'K' and resid 40 through 45 removed outlier: 3.759A pdb=" N THR K 40 " --> pdb=" O GLU K 63 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N VAL K 58 " --> pdb=" O VAL K 141 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'K' and resid 115 through 116 Processing sheet with id=AE5, first strand: chain 'K' and resid 143 through 144 removed outlier: 4.511A pdb=" N VAL Q 298 " --> pdb=" O ILE K 144 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'K' and resid 149 through 151 removed outlier: 3.817A pdb=" N ASN K 150 " --> pdb=" O ILE Q 363 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N VAL Q 365 " --> pdb=" O ASN K 150 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'L' and resid 40 through 45 removed outlier: 3.759A pdb=" N THR L 40 " --> pdb=" O GLU L 63 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N VAL L 58 " --> pdb=" O VAL L 141 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'L' and resid 115 through 116 Processing sheet with id=AE9, first strand: chain 'L' and resid 143 through 144 removed outlier: 4.480A pdb=" N VAL R 298 " --> pdb=" O ILE L 144 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'L' and resid 149 through 151 removed outlier: 3.800A pdb=" N ASN L 150 " --> pdb=" O ILE R 363 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N VAL R 365 " --> pdb=" O ASN L 150 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'M' and resid 10 through 12 removed outlier: 6.255A pdb=" N ASN M 11 " --> pdb=" O ILE N 378 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N TYR N 375 " --> pdb=" O ALA T 360 " (cutoff:3.500A) removed outlier: 8.182A pdb=" N ALA T 362 " --> pdb=" O TYR N 375 " (cutoff:3.500A) removed outlier: 7.232A pdb=" N VAL N 377 " --> pdb=" O ALA T 362 " (cutoff:3.500A) removed outlier: 6.057A pdb=" N GLN T 364 " --> pdb=" O VAL N 377 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'M' and resid 84 through 85 removed outlier: 6.163A pdb=" N GLN M 29 " --> pdb=" O LYS M 84 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N LEU M 30 " --> pdb=" O THR M 121 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE M 120 " --> pdb=" O MET M 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA M 176 " --> pdb=" O ALA M 146 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'M' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL M 269 " --> pdb=" O LEU M 265 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'P' and resid 10 through 12 removed outlier: 6.916A pdb=" N VAL M 377 " --> pdb=" O ILE S 363 " (cutoff:3.500A) removed outlier: 8.408A pdb=" N VAL S 365 " --> pdb=" O VAL M 377 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'N' and resid 10 through 12 removed outlier: 6.012A pdb=" N ASN N 11 " --> pdb=" O ILE Q 378 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N VAL Q 377 " --> pdb=" O ILE W 363 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N VAL W 365 " --> pdb=" O VAL Q 377 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'N' and resid 84 through 85 removed outlier: 6.163A pdb=" N GLN N 29 " --> pdb=" O LYS N 84 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N LEU N 30 " --> pdb=" O THR N 121 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE N 120 " --> pdb=" O MET N 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA N 176 " --> pdb=" O ALA N 146 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'N' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL N 269 " --> pdb=" O LEU N 265 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'O' and resid 84 through 85 removed outlier: 6.163A pdb=" N GLN O 29 " --> pdb=" O LYS O 84 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N LEU O 30 " --> pdb=" O THR O 121 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE O 120 " --> pdb=" O MET O 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA O 176 " --> pdb=" O ALA O 146 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'O' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL O 269 " --> pdb=" O LEU O 265 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'R' and resid 10 through 12 removed outlier: 6.948A pdb=" N VAL O 377 " --> pdb=" O ILE U 363 " (cutoff:3.500A) removed outlier: 8.434A pdb=" N VAL U 365 " --> pdb=" O VAL O 377 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'P' and resid 84 through 85 removed outlier: 6.164A pdb=" N GLN P 29 " --> pdb=" O LYS P 84 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N LEU P 30 " --> pdb=" O THR P 121 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE P 120 " --> pdb=" O MET P 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA P 176 " --> pdb=" O ALA P 146 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'P' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL P 269 " --> pdb=" O LEU P 265 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'P' and resid 375 through 378 removed outlier: 9.051A pdb=" N TYR P 375 " --> pdb=" O PRO V 361 " (cutoff:3.500A) removed outlier: 9.369A pdb=" N ILE V 363 " --> pdb=" O TYR P 375 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N VAL P 377 " --> pdb=" O ILE V 363 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N VAL V 365 " --> pdb=" O VAL P 377 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'Q' and resid 10 through 12 removed outlier: 6.026A pdb=" N ASN Q 11 " --> pdb=" O ILE R 378 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N VAL R 377 " --> pdb=" O ILE X 363 " (cutoff:3.500A) removed outlier: 8.393A pdb=" N VAL X 365 " --> pdb=" O VAL R 377 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'Q' and resid 84 through 85 removed outlier: 6.163A pdb=" N GLN Q 29 " --> pdb=" O LYS Q 84 " (cutoff:3.500A) removed outlier: 5.949A pdb=" N LEU Q 30 " --> pdb=" O THR Q 121 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE Q 120 " --> pdb=" O MET Q 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA Q 176 " --> pdb=" O ALA Q 146 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'Q' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL Q 269 " --> pdb=" O LEU Q 265 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'R' and resid 84 through 85 removed outlier: 6.163A pdb=" N GLN R 29 " --> pdb=" O LYS R 84 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N LEU R 30 " --> pdb=" O THR R 121 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE R 120 " --> pdb=" O MET R 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA R 176 " --> pdb=" O ALA R 146 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'R' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL R 269 " --> pdb=" O LEU R 265 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'S' and resid 15 through 16 removed outlier: 6.506A pdb=" N THR S 15 " --> pdb=" O MET T 382 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH2 Processing sheet with id=AH3, first strand: chain 'S' and resid 84 through 85 removed outlier: 6.163A pdb=" N GLN S 29 " --> pdb=" O LYS S 84 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N LEU S 30 " --> pdb=" O THR S 121 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE S 120 " --> pdb=" O MET S 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA S 176 " --> pdb=" O ALA S 146 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'S' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL S 269 " --> pdb=" O LEU S 265 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'S' and resid 381 through 382 Processing sheet with id=AH6, first strand: chain 'T' and resid 15 through 16 removed outlier: 6.296A pdb=" N THR T 15 " --> pdb=" O MET W 382 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH6 Processing sheet with id=AH7, first strand: chain 'T' and resid 84 through 85 removed outlier: 6.163A pdb=" N GLN T 29 " --> pdb=" O LYS T 84 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N LEU T 30 " --> pdb=" O THR T 121 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N ILE T 120 " --> pdb=" O MET T 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA T 176 " --> pdb=" O ALA T 146 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'T' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL T 269 " --> pdb=" O LEU T 265 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'U' and resid 15 through 16 removed outlier: 6.641A pdb=" N THR U 15 " --> pdb=" O MET V 382 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH9 Processing sheet with id=AI1, first strand: chain 'U' and resid 84 through 85 removed outlier: 6.163A pdb=" N GLN U 29 " --> pdb=" O LYS U 84 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N LEU U 30 " --> pdb=" O THR U 121 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE U 120 " --> pdb=" O MET U 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA U 176 " --> pdb=" O ALA U 146 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'U' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL U 269 " --> pdb=" O LEU U 265 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'U' and resid 381 through 382 Processing sheet with id=AI4, first strand: chain 'V' and resid 84 through 85 removed outlier: 6.164A pdb=" N GLN V 29 " --> pdb=" O LYS V 84 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N LEU V 30 " --> pdb=" O THR V 121 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N ILE V 120 " --> pdb=" O MET V 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA V 176 " --> pdb=" O ALA V 146 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'V' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL V 269 " --> pdb=" O LEU V 265 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'W' and resid 15 through 16 removed outlier: 6.265A pdb=" N THR W 15 " --> pdb=" O MET X 382 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI6 Processing sheet with id=AI7, first strand: chain 'W' and resid 84 through 85 removed outlier: 6.164A pdb=" N GLN W 29 " --> pdb=" O LYS W 84 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N LEU W 30 " --> pdb=" O THR W 121 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE W 120 " --> pdb=" O MET W 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA W 176 " --> pdb=" O ALA W 146 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'W' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL W 269 " --> pdb=" O LEU W 265 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'X' and resid 84 through 85 removed outlier: 6.164A pdb=" N GLN X 29 " --> pdb=" O LYS X 84 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N LEU X 30 " --> pdb=" O THR X 121 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE X 120 " --> pdb=" O MET X 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA X 176 " --> pdb=" O ALA X 146 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'X' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL X 269 " --> pdb=" O LEU X 265 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'Y' and resid 18 through 19 removed outlier: 3.662A pdb=" N ARG Y 18 " --> pdb=" O LEU Y 15 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLU Y 101 " --> pdb=" O ASP Y 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY Y 102 " --> pdb=" O THR Y 137 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'Y' and resid 108 through 110 removed outlier: 3.834A pdb=" N ALA Y 59 " --> pdb=" O THR Y 131 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'Y' and resid 39 through 43 Processing sheet with id=AJ5, first strand: chain 'Y' and resid 116 through 117 removed outlier: 3.835A pdb=" N ALA Z 59 " --> pdb=" O THR Z 131 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'Z' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG Z 18 " --> pdb=" O LEU Z 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU Z 101 " --> pdb=" O ASP Z 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY Z 102 " --> pdb=" O THR Z 137 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'Z' and resid 39 through 43 Processing sheet with id=AJ8, first strand: chain 'Z' and resid 116 through 117 removed outlier: 3.835A pdb=" N ALA m 59 " --> pdb=" O THR m 131 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'a' and resid 79 through 83 removed outlier: 6.825A pdb=" N THR a 90 " --> pdb=" O LEU a 80 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ARG a 82 " --> pdb=" O SER a 88 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N SER a 88 " --> pdb=" O ARG a 82 " (cutoff:3.500A) removed outlier: 5.706A pdb=" N LEU l 80 " --> pdb=" O PHE a 91 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N SER l 81 " --> pdb=" O THR l 90 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N THR l 89 " --> pdb=" O ARG k 82 " (cutoff:3.500A) removed outlier: 5.424A pdb=" N LEU k 80 " --> pdb=" O PHE l 91 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N THR k 90 " --> pdb=" O LEU k 80 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N ARG k 82 " --> pdb=" O SER k 88 " (cutoff:3.500A) removed outlier: 6.549A pdb=" N SER k 88 " --> pdb=" O ARG k 82 " (cutoff:3.500A) removed outlier: 5.684A pdb=" N LEU j 80 " --> pdb=" O PHE k 91 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N SER j 81 " --> pdb=" O THR j 90 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N LEU i 80 " --> pdb=" O PHE j 91 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N THR i 90 " --> pdb=" O LEU i 80 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N ARG i 82 " --> pdb=" O SER i 88 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N SER i 88 " --> pdb=" O ARG i 82 " (cutoff:3.500A) removed outlier: 5.647A pdb=" N LEU h 80 " --> pdb=" O PHE i 91 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N SER h 81 " --> pdb=" O THR h 90 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N LEU g 80 " --> pdb=" O PHE h 91 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N THR g 90 " --> pdb=" O LEU g 80 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N ARG g 82 " --> pdb=" O SER g 88 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N SER g 88 " --> pdb=" O ARG g 82 " (cutoff:3.500A) removed outlier: 5.666A pdb=" N LEU f 80 " --> pdb=" O PHE g 91 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N SER f 81 " --> pdb=" O THR f 90 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N THR f 89 " --> pdb=" O ARG e 82 " (cutoff:3.500A) removed outlier: 5.560A pdb=" N LEU e 80 " --> pdb=" O PHE f 91 " (cutoff:3.500A) removed outlier: 6.866A pdb=" N THR e 90 " --> pdb=" O LEU e 80 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N ARG e 82 " --> pdb=" O SER e 88 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N SER e 88 " --> pdb=" O ARG e 82 " (cutoff:3.500A) removed outlier: 5.585A pdb=" N LEU d 80 " --> pdb=" O PHE e 91 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER d 81 " --> pdb=" O THR d 90 " (cutoff:3.500A) removed outlier: 5.488A pdb=" N LEU c 80 " --> pdb=" O PHE d 91 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N THR c 90 " --> pdb=" O LEU c 80 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N ARG c 82 " --> pdb=" O SER c 88 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N SER c 88 " --> pdb=" O ARG c 82 " (cutoff:3.500A) removed outlier: 5.613A pdb=" N LEU b 80 " --> pdb=" O PHE c 91 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER b 81 " --> pdb=" O THR b 90 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N THR b 89 " --> pdb=" O ARG a 82 " (cutoff:3.500A) removed outlier: 5.519A pdb=" N LEU a 80 " --> pdb=" O PHE b 91 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'm' and resid 18 through 19 removed outlier: 3.662A pdb=" N ARG m 18 " --> pdb=" O LEU m 15 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLU m 101 " --> pdb=" O ASP m 96 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY m 102 " --> pdb=" O THR m 137 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'm' and resid 39 through 43 Processing sheet with id=AK3, first strand: chain 'm' and resid 116 through 117 removed outlier: 3.834A pdb=" N ALA n 59 " --> pdb=" O THR n 131 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'n' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG n 18 " --> pdb=" O LEU n 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU n 101 " --> pdb=" O ASP n 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY n 102 " --> pdb=" O THR n 137 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'n' and resid 39 through 43 Processing sheet with id=AK6, first strand: chain 'n' and resid 116 through 117 removed outlier: 3.835A pdb=" N ALA o 59 " --> pdb=" O THR o 131 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'o' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG o 18 " --> pdb=" O LEU o 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU o 101 " --> pdb=" O ASP o 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY o 102 " --> pdb=" O THR o 137 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'o' and resid 39 through 43 Processing sheet with id=AK9, first strand: chain 'o' and resid 116 through 117 removed outlier: 3.835A pdb=" N ALA p 59 " --> pdb=" O THR p 131 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'p' and resid 18 through 19 removed outlier: 3.662A pdb=" N ARG p 18 " --> pdb=" O LEU p 15 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLU p 101 " --> pdb=" O ASP p 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY p 102 " --> pdb=" O THR p 137 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'p' and resid 39 through 43 Processing sheet with id=AL3, first strand: chain 'q' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG q 18 " --> pdb=" O LEU q 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU q 101 " --> pdb=" O ASP q 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY q 102 " --> pdb=" O THR q 137 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'q' and resid 108 through 110 removed outlier: 3.834A pdb=" N ALA q 59 " --> pdb=" O THR q 131 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'q' and resid 116 through 117 removed outlier: 3.835A pdb=" N ALA r 59 " --> pdb=" O THR r 131 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'r' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG r 18 " --> pdb=" O LEU r 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU r 101 " --> pdb=" O ASP r 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY r 102 " --> pdb=" O THR r 137 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'r' and resid 116 through 117 removed outlier: 3.834A pdb=" N ALA s 59 " --> pdb=" O THR s 131 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 's' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG s 18 " --> pdb=" O LEU s 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU s 101 " --> pdb=" O ASP s 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY s 102 " --> pdb=" O THR s 137 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 's' and resid 39 through 43 Processing sheet with id=AM1, first strand: chain 's' and resid 116 through 117 removed outlier: 3.834A pdb=" N ALA t 59 " --> pdb=" O THR t 131 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 't' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG t 18 " --> pdb=" O LEU t 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU t 101 " --> pdb=" O ASP t 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY t 102 " --> pdb=" O THR t 137 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 't' and resid 39 through 43 Processing sheet with id=AM4, first strand: chain 't' and resid 116 through 117 removed outlier: 3.834A pdb=" N ALA u 59 " --> pdb=" O THR u 131 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'u' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG u 18 " --> pdb=" O LEU u 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU u 101 " --> pdb=" O ASP u 96 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY u 102 " --> pdb=" O THR u 137 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'u' and resid 39 through 43 Processing sheet with id=AM7, first strand: chain 'u' and resid 116 through 117 removed outlier: 3.834A pdb=" N ALA v 59 " --> pdb=" O THR v 131 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'v' and resid 18 through 19 removed outlier: 3.662A pdb=" N ARG v 18 " --> pdb=" O LEU v 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU v 101 " --> pdb=" O ASP v 96 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY v 102 " --> pdb=" O THR v 137 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'v' and resid 39 through 43 Processing sheet with id=AN1, first strand: chain 'w' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG w 18 " --> pdb=" O LEU w 15 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLU w 101 " --> pdb=" O ASP w 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY w 102 " --> pdb=" O THR w 137 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'w' and resid 39 through 43 Processing sheet with id=AN3, first strand: chain 'w' and resid 116 through 117 removed outlier: 3.835A pdb=" N ALA x 59 " --> pdb=" O THR x 131 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'x' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG x 18 " --> pdb=" O LEU x 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU x 101 " --> pdb=" O ASP x 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY x 102 " --> pdb=" O THR x 137 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'x' and resid 39 through 43 Processing sheet with id=AN6, first strand: chain 'x' and resid 116 through 117 removed outlier: 3.835A pdb=" N ALA y 59 " --> pdb=" O THR y 131 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'y' and resid 18 through 19 removed outlier: 3.662A pdb=" N ARG y 18 " --> pdb=" O LEU y 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU y 101 " --> pdb=" O ASP y 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY y 102 " --> pdb=" O THR y 137 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'y' and resid 39 through 43 Processing sheet with id=AN9, first strand: chain 'y' and resid 116 through 117 removed outlier: 3.835A pdb=" N ALA z 59 " --> pdb=" O THR z 131 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'z' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG z 18 " --> pdb=" O LEU z 15 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLU z 101 " --> pdb=" O ASP z 96 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY z 102 " --> pdb=" O THR z 137 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'z' and resid 39 through 43 2121 hydrogen bonds defined for protein. 5877 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: 44.08 Time building geometry restraints manager: 17.58 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 26431 1.34 - 1.45: 11569 1.45 - 1.57: 41818 1.57 - 1.69: 0 1.69 - 1.81: 492 Bond restraints: 80310 Sorted by residual: bond pdb=" N PRO f 63 " pdb=" CD PRO f 63 " ideal model delta sigma weight residual 1.473 1.525 -0.052 1.40e-02 5.10e+03 1.38e+01 bond pdb=" C TYR h 62 " pdb=" N PRO h 63 " ideal model delta sigma weight residual 1.335 1.382 -0.047 1.38e-02 5.25e+03 1.18e+01 bond pdb=" C TYR c 62 " pdb=" N PRO c 63 " ideal model delta sigma weight residual 1.334 1.386 -0.052 2.34e-02 1.83e+03 5.02e+00 bond pdb=" C TYR d 62 " pdb=" N PRO d 63 " ideal model delta sigma weight residual 1.334 1.384 -0.050 2.34e-02 1.83e+03 4.62e+00 bond pdb=" C TYR e 62 " pdb=" N PRO e 63 " ideal model delta sigma weight residual 1.334 1.384 -0.050 2.34e-02 1.83e+03 4.55e+00 ... (remaining 80305 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.68: 109000 3.68 - 7.36: 354 7.36 - 11.04: 0 11.04 - 14.72: 1 14.72 - 18.39: 1 Bond angle restraints: 109356 Sorted by residual: angle pdb=" CA PRO f 63 " pdb=" N PRO f 63 " pdb=" CD PRO f 63 " ideal model delta sigma weight residual 112.00 99.43 12.57 1.40e+00 5.10e-01 8.06e+01 angle pdb=" C TYR f 62 " pdb=" N PRO f 63 " pdb=" CD PRO f 63 " ideal model delta sigma weight residual 125.00 106.61 18.39 4.10e+00 5.95e-02 2.01e+01 angle pdb=" N ASP W 255 " pdb=" CA ASP W 255 " pdb=" C ASP W 255 " ideal model delta sigma weight residual 113.18 108.31 4.87 1.21e+00 6.83e-01 1.62e+01 angle pdb=" N ASP T 255 " pdb=" CA ASP T 255 " pdb=" C ASP T 255 " ideal model delta sigma weight residual 113.18 108.33 4.85 1.21e+00 6.83e-01 1.60e+01 angle pdb=" N ASP P 255 " pdb=" CA ASP P 255 " pdb=" C ASP P 255 " ideal model delta sigma weight residual 113.18 108.33 4.85 1.21e+00 6.83e-01 1.60e+01 ... (remaining 109351 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 13.83: 42234 13.83 - 27.66: 3925 27.66 - 41.48: 1133 41.48 - 55.31: 481 55.31 - 69.14: 149 Dihedral angle restraints: 47922 sinusoidal: 18330 harmonic: 29592 Sorted by residual: dihedral pdb=" CA ASN X 77 " pdb=" C ASN X 77 " pdb=" N PRO X 78 " pdb=" CA PRO X 78 " ideal model delta harmonic sigma weight residual 180.00 154.88 25.12 0 5.00e+00 4.00e-02 2.52e+01 dihedral pdb=" CA ASN Q 77 " pdb=" C ASN Q 77 " pdb=" N PRO Q 78 " pdb=" CA PRO Q 78 " ideal model delta harmonic sigma weight residual 180.00 154.88 25.12 0 5.00e+00 4.00e-02 2.52e+01 dihedral pdb=" CA ASN V 77 " pdb=" C ASN V 77 " pdb=" N PRO V 78 " pdb=" CA PRO V 78 " ideal model delta harmonic sigma weight residual 180.00 154.89 25.11 0 5.00e+00 4.00e-02 2.52e+01 ... (remaining 47919 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.032: 7348 0.032 - 0.065: 3471 0.065 - 0.097: 948 0.097 - 0.130: 645 0.130 - 0.162: 116 Chirality restraints: 12528 Sorted by residual: chirality pdb=" CA PHE m 90 " pdb=" N PHE m 90 " pdb=" C PHE m 90 " pdb=" CB PHE m 90 " both_signs ideal model delta sigma weight residual False 2.51 2.35 0.16 2.00e-01 2.50e+01 6.57e-01 chirality pdb=" CA PHE o 90 " pdb=" N PHE o 90 " pdb=" C PHE o 90 " pdb=" CB PHE o 90 " both_signs ideal model delta sigma weight residual False 2.51 2.35 0.16 2.00e-01 2.50e+01 6.55e-01 chirality pdb=" CA PHE y 90 " pdb=" N PHE y 90 " pdb=" C PHE y 90 " pdb=" CB PHE y 90 " both_signs ideal model delta sigma weight residual False 2.51 2.35 0.16 2.00e-01 2.50e+01 6.48e-01 ... (remaining 12525 not shown) Planarity restraints: 14310 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C TYR f 62 " 0.144 5.00e-02 4.00e+02 2.05e-01 6.70e+01 pdb=" N PRO f 63 " -0.353 5.00e-02 4.00e+02 pdb=" CA PRO f 63 " 0.121 5.00e-02 4.00e+02 pdb=" CD PRO f 63 " 0.087 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TYR i 62 " 0.041 5.00e-02 4.00e+02 6.23e-02 6.20e+00 pdb=" N PRO i 63 " -0.108 5.00e-02 4.00e+02 pdb=" CA PRO i 63 " 0.032 5.00e-02 4.00e+02 pdb=" CD PRO i 63 " 0.035 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TYR k 62 " -0.040 5.00e-02 4.00e+02 6.11e-02 5.98e+00 pdb=" N PRO k 63 " 0.106 5.00e-02 4.00e+02 pdb=" CA PRO k 63 " -0.031 5.00e-02 4.00e+02 pdb=" CD PRO k 63 " -0.035 5.00e-02 4.00e+02 ... (remaining 14307 not shown) Histogram of nonbonded interaction distances: 2.12 - 2.67: 2129 2.67 - 3.23: 75404 3.23 - 3.79: 115390 3.79 - 4.34: 158672 4.34 - 4.90: 262788 Nonbonded interactions: 614383 Sorted by model distance: nonbonded pdb=" OE1 GLN H 73 " pdb=" OH TYR H 75 " model vdw 2.116 3.040 nonbonded pdb=" OE1 GLN L 73 " pdb=" OH TYR L 75 " model vdw 2.117 3.040 nonbonded pdb=" OE1 GLN I 73 " pdb=" OH TYR I 75 " model vdw 2.117 3.040 nonbonded pdb=" OE1 GLN G 73 " pdb=" OH TYR G 75 " model vdw 2.117 3.040 nonbonded pdb=" OE1 GLN J 73 " pdb=" OH TYR J 75 " model vdw 2.117 3.040 ... (remaining 614378 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain '1' selection = chain '2' selection = chain 'Y' selection = chain 'Z' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' selection = chain 'y' selection = chain 'z' } ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' } ncs_group { reference = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' } ncs_group { reference = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' } ncs_group { reference = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.060 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: 0.120 Extract box with map and model: 2.560 Check model and map are aligned: 0.480 Set scattering table: 0.590 Process input model: 153.470 Find NCS groups from input model: 2.790 Set up NCS constraints: 1.330 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: 0.030 Load rotamer database and sin/cos tables:2.190 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 164.620 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7260 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.052 80310 Z= 0.319 Angle : 0.661 18.394 109356 Z= 0.380 Chirality : 0.046 0.162 12528 Planarity : 0.004 0.205 14310 Dihedral : 13.588 69.138 28902 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 12.84 Ramachandran Plot: Outliers : 0.01 % Allowed : 8.99 % Favored : 91.00 % Rotamer: Outliers : 8.30 % Allowed : 9.84 % Favored : 81.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.65 (0.08), residues: 10188 helix: -0.88 (0.11), residues: 2076 sheet: -0.48 (0.12), residues: 1782 loop : -2.61 (0.07), residues: 6330 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP J 68 HIS 0.004 0.001 HIS L 105 PHE 0.024 0.002 PHE w 90 TYR 0.010 0.002 TYR h 62 ARG 0.006 0.001 ARG e 65 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3120 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 691 poor density : 2429 time to evaluate : 6.848 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: 1 3 MET cc_start: 0.1008 (tmm) cc_final: 0.0554 (tpt) REVERT: 1 19 ARG cc_start: 0.7196 (mtp180) cc_final: 0.5822 (mpt180) REVERT: 1 78 LYS cc_start: 0.8630 (tppt) cc_final: 0.8372 (mmtt) REVERT: 1 100 ASN cc_start: 0.7654 (m-40) cc_final: 0.7292 (m110) REVERT: 1 124 VAL cc_start: 0.8677 (t) cc_final: 0.8439 (p) REVERT: 1 133 GLU cc_start: 0.7459 (mt-10) cc_final: 0.7210 (mt-10) REVERT: 2 1 MET cc_start: 0.3481 (mtp) cc_final: 0.3240 (mtp) REVERT: 2 78 LYS cc_start: 0.8548 (tppt) cc_final: 0.8161 (mmtt) REVERT: 2 124 VAL cc_start: 0.8584 (t) cc_final: 0.8302 (p) REVERT: A 90 TYR cc_start: 0.6870 (m-10) cc_final: 0.6408 (m-10) REVERT: B 41 ILE cc_start: 0.7664 (OUTLIER) cc_final: 0.7260 (pt) REVERT: C 14 GLU cc_start: 0.7977 (mm-30) cc_final: 0.7540 (mm-30) REVERT: C 41 ILE cc_start: 0.7700 (OUTLIER) cc_final: 0.7313 (pt) REVERT: D 14 GLU cc_start: 0.7891 (mm-30) cc_final: 0.7593 (mm-30) REVERT: D 28 ARG cc_start: 0.7509 (mmt180) cc_final: 0.5852 (tpt170) REVERT: E 14 GLU cc_start: 0.7989 (mm-30) cc_final: 0.7677 (mm-30) REVERT: E 41 ILE cc_start: 0.7727 (OUTLIER) cc_final: 0.7118 (pt) REVERT: F 41 ILE cc_start: 0.7840 (OUTLIER) cc_final: 0.7628 (pt) REVERT: G 90 PHE cc_start: 0.8464 (OUTLIER) cc_final: 0.7846 (t80) REVERT: G 106 GLU cc_start: 0.6374 (OUTLIER) cc_final: 0.5640 (tt0) REVERT: G 137 ASP cc_start: 0.7902 (m-30) cc_final: 0.7531 (m-30) REVERT: H 36 GLN cc_start: 0.7783 (OUTLIER) cc_final: 0.7247 (mt0) REVERT: H 90 PHE cc_start: 0.8645 (OUTLIER) cc_final: 0.7732 (t80) REVERT: H 106 GLU cc_start: 0.6192 (OUTLIER) cc_final: 0.5581 (tt0) REVERT: H 137 ASP cc_start: 0.8051 (m-30) cc_final: 0.7730 (m-30) REVERT: I 36 GLN cc_start: 0.7766 (OUTLIER) cc_final: 0.7180 (mt0) REVERT: I 90 PHE cc_start: 0.8664 (OUTLIER) cc_final: 0.7732 (t80) REVERT: I 106 GLU cc_start: 0.6197 (OUTLIER) cc_final: 0.5532 (tt0) REVERT: I 137 ASP cc_start: 0.8050 (m-30) cc_final: 0.7724 (m-30) REVERT: J 39 ARG cc_start: 0.8348 (ttt-90) cc_final: 0.8060 (ttp-170) REVERT: J 106 GLU cc_start: 0.6230 (OUTLIER) cc_final: 0.5543 (tt0) REVERT: J 137 ASP cc_start: 0.8012 (m-30) cc_final: 0.7753 (m-30) REVERT: K 106 GLU cc_start: 0.6274 (OUTLIER) cc_final: 0.5596 (tt0) REVERT: K 137 ASP cc_start: 0.8011 (m-30) cc_final: 0.7779 (m-30) REVERT: L 90 PHE cc_start: 0.8481 (OUTLIER) cc_final: 0.7876 (t80) REVERT: L 106 GLU cc_start: 0.6331 (OUTLIER) cc_final: 0.5555 (tt0) REVERT: L 137 ASP cc_start: 0.7878 (m-30) cc_final: 0.7497 (m-30) REVERT: M 151 ASN cc_start: 0.7589 (m-40) cc_final: 0.6091 (p0) REVERT: M 198 ARG cc_start: 0.7549 (OUTLIER) cc_final: 0.7315 (mmm160) REVERT: M 207 TYR cc_start: 0.7016 (p90) cc_final: 0.6268 (p90) REVERT: M 293 LEU cc_start: 0.7975 (OUTLIER) cc_final: 0.7655 (tt) REVERT: M 294 ASN cc_start: 0.8742 (m-40) cc_final: 0.8360 (m110) REVERT: N 3 LYS cc_start: 0.6703 (mptt) cc_final: 0.6439 (mmmm) REVERT: N 145 ILE cc_start: 0.8394 (OUTLIER) cc_final: 0.8184 (tt) REVERT: N 198 ARG cc_start: 0.7833 (OUTLIER) cc_final: 0.7486 (mmm160) REVERT: N 207 TYR cc_start: 0.6749 (p90) cc_final: 0.5914 (p90) REVERT: N 259 LEU cc_start: 0.8416 (OUTLIER) cc_final: 0.8036 (tt) REVERT: N 293 LEU cc_start: 0.8004 (OUTLIER) cc_final: 0.7712 (tt) REVERT: O 24 ARG cc_start: 0.7075 (pmt-80) cc_final: 0.6520 (mtp180) REVERT: O 151 ASN cc_start: 0.7362 (m-40) cc_final: 0.6050 (p0) REVERT: O 180 HIS cc_start: 0.6382 (t-90) cc_final: 0.6058 (t70) REVERT: O 207 TYR cc_start: 0.6965 (p90) cc_final: 0.6733 (p90) REVERT: O 293 LEU cc_start: 0.7650 (OUTLIER) cc_final: 0.7431 (tt) REVERT: O 296 ASP cc_start: 0.6790 (OUTLIER) cc_final: 0.6344 (p0) REVERT: P 122 LEU cc_start: 0.6930 (OUTLIER) cc_final: 0.5821 (pp) REVERT: P 151 ASN cc_start: 0.7219 (m-40) cc_final: 0.6106 (p0) REVERT: P 259 LEU cc_start: 0.8064 (OUTLIER) cc_final: 0.7355 (tt) REVERT: P 296 ASP cc_start: 0.6903 (OUTLIER) cc_final: 0.6486 (p0) REVERT: Q 24 ARG cc_start: 0.7077 (pmt-80) cc_final: 0.6735 (mmm160) REVERT: Q 122 LEU cc_start: 0.7616 (OUTLIER) cc_final: 0.7401 (pp) REVERT: Q 207 TYR cc_start: 0.6822 (p90) cc_final: 0.6206 (p90) REVERT: Q 259 LEU cc_start: 0.8357 (OUTLIER) cc_final: 0.7864 (tt) REVERT: R 3 LYS cc_start: 0.6406 (mptt) cc_final: 0.6204 (mmmt) REVERT: R 44 THR cc_start: 0.5761 (p) cc_final: 0.4909 (m) REVERT: R 55 GLU cc_start: 0.5309 (mp0) cc_final: 0.4988 (mp0) REVERT: R 191 MET cc_start: 0.7648 (mtp) cc_final: 0.7133 (mtp) REVERT: R 207 TYR cc_start: 0.7101 (p90) cc_final: 0.5982 (p90) REVERT: R 293 LEU cc_start: 0.7951 (OUTLIER) cc_final: 0.7614 (tt) REVERT: S 81 ILE cc_start: 0.7135 (OUTLIER) cc_final: 0.6649 (mt) REVERT: S 147 MET cc_start: 0.5046 (mtp) cc_final: 0.4207 (mtp) REVERT: S 161 THR cc_start: 0.7262 (OUTLIER) cc_final: 0.6988 (p) REVERT: S 208 THR cc_start: 0.2775 (OUTLIER) cc_final: 0.2364 (p) REVERT: S 211 PHE cc_start: 0.7233 (t80) cc_final: 0.7011 (t80) REVERT: S 337 GLU cc_start: 0.7005 (tt0) cc_final: 0.6650 (tm-30) REVERT: S 375 TYR cc_start: 0.7262 (t80) cc_final: 0.6814 (t80) REVERT: T 198 ARG cc_start: 0.6853 (OUTLIER) cc_final: 0.6518 (mmm160) REVERT: T 205 SER cc_start: 0.7071 (p) cc_final: 0.6808 (p) REVERT: T 212 LYS cc_start: 0.5228 (mmmm) cc_final: 0.4440 (ptmt) REVERT: T 265 LEU cc_start: 0.5827 (OUTLIER) cc_final: 0.5596 (mt) REVERT: T 377 VAL cc_start: 0.7796 (t) cc_final: 0.7590 (m) REVERT: U 187 LEU cc_start: 0.8828 (mt) cc_final: 0.8543 (mt) REVERT: U 208 THR cc_start: 0.3106 (OUTLIER) cc_final: 0.2835 (p) REVERT: U 212 LYS cc_start: 0.5087 (mmmm) cc_final: 0.4866 (ptmt) REVERT: U 265 LEU cc_start: 0.6235 (OUTLIER) cc_final: 0.5867 (mt) REVERT: V 81 ILE cc_start: 0.7294 (OUTLIER) cc_final: 0.6794 (mt) REVERT: V 198 ARG cc_start: 0.6594 (OUTLIER) cc_final: 0.6295 (mmm160) REVERT: V 212 LYS cc_start: 0.5838 (mmmm) cc_final: 0.4523 (ptmt) REVERT: V 265 LEU cc_start: 0.5437 (OUTLIER) cc_final: 0.5122 (mt) REVERT: W 147 MET cc_start: 0.4509 (mtp) cc_final: 0.4151 (mtp) REVERT: W 180 HIS cc_start: 0.6781 (t-90) cc_final: 0.6484 (t-90) REVERT: W 211 PHE cc_start: 0.7271 (t80) cc_final: 0.7008 (t80) REVERT: W 265 LEU cc_start: 0.6442 (OUTLIER) cc_final: 0.6035 (mt) REVERT: W 382 MET cc_start: 0.6415 (ttp) cc_final: 0.5940 (ttm) REVERT: X 81 ILE cc_start: 0.7169 (OUTLIER) cc_final: 0.6836 (mt) REVERT: X 169 LYS cc_start: 0.5434 (ttpm) cc_final: 0.5083 (ttmt) REVERT: X 293 LEU cc_start: 0.7873 (OUTLIER) cc_final: 0.7571 (tt) REVERT: Y 48 SER cc_start: 0.8331 (p) cc_final: 0.7899 (t) REVERT: Y 78 LYS cc_start: 0.9000 (tppt) cc_final: 0.8756 (tppt) REVERT: Z 24 MET cc_start: 0.7462 (mmm) cc_final: 0.7238 (mmt) REVERT: Z 48 SER cc_start: 0.8179 (p) cc_final: 0.7831 (t) REVERT: Z 53 GLN cc_start: 0.8214 (OUTLIER) cc_final: 0.6560 (tm-30) REVERT: Z 54 THR cc_start: 0.8209 (p) cc_final: 0.7933 (t) REVERT: Z 78 LYS cc_start: 0.9069 (tppt) cc_final: 0.8793 (tppt) REVERT: a 29 ILE cc_start: 0.8003 (mm) cc_final: 0.7802 (mm) REVERT: a 79 ILE cc_start: 0.8555 (mp) cc_final: 0.8339 (tt) REVERT: a 108 TYR cc_start: 0.8092 (m-80) cc_final: 0.7841 (m-80) REVERT: b 45 GLN cc_start: 0.6289 (mt0) cc_final: 0.6034 (mp10) REVERT: b 52 LEU cc_start: 0.8312 (tp) cc_final: 0.8094 (tp) REVERT: b 62 TYR cc_start: 0.6441 (OUTLIER) cc_final: 0.5472 (t80) REVERT: b 117 PHE cc_start: 0.6996 (t80) cc_final: 0.6765 (t80) REVERT: c 29 ILE cc_start: 0.8005 (mm) cc_final: 0.7727 (mm) REVERT: c 79 ILE cc_start: 0.8534 (mp) cc_final: 0.8273 (tt) REVERT: d 11 LYS cc_start: 0.7773 (mttt) cc_final: 0.7145 (mttp) REVERT: d 52 LEU cc_start: 0.8057 (tp) cc_final: 0.7756 (tt) REVERT: d 83 LYS cc_start: 0.8408 (ttmt) cc_final: 0.8193 (ttpp) REVERT: e 25 VAL cc_start: 0.5260 (t) cc_final: 0.4936 (p) REVERT: e 55 HIS cc_start: 0.7727 (t70) cc_final: 0.7525 (t-90) REVERT: f 11 LYS cc_start: 0.7989 (mttt) cc_final: 0.7549 (mtmm) REVERT: f 62 TYR cc_start: 0.6734 (OUTLIER) cc_final: 0.5830 (t80) REVERT: f 119 ARG cc_start: 0.7242 (ptm-80) cc_final: 0.6897 (ptm-80) REVERT: g 79 ILE cc_start: 0.8536 (mp) cc_final: 0.8300 (tt) REVERT: h 11 LYS cc_start: 0.7744 (mttt) cc_final: 0.7540 (mttp) REVERT: h 14 TYR cc_start: 0.7514 (m-10) cc_final: 0.7108 (m-80) REVERT: h 52 LEU cc_start: 0.8090 (tp) cc_final: 0.7687 (tp) REVERT: h 62 TYR cc_start: 0.6048 (OUTLIER) cc_final: 0.4910 (t80) REVERT: h 117 PHE cc_start: 0.7184 (t80) cc_final: 0.6903 (t80) REVERT: i 25 VAL cc_start: 0.5117 (t) cc_final: 0.4905 (p) REVERT: i 62 TYR cc_start: 0.5291 (OUTLIER) cc_final: 0.4976 (t80) REVERT: i 79 ILE cc_start: 0.8624 (mp) cc_final: 0.8293 (tt) REVERT: i 108 TYR cc_start: 0.7928 (m-80) cc_final: 0.7667 (m-80) REVERT: j 11 LYS cc_start: 0.8105 (mttt) cc_final: 0.7624 (mtmm) REVERT: k 56 MET cc_start: 0.6933 (mmt) cc_final: 0.6722 (mmm) REVERT: k 62 TYR cc_start: 0.4768 (OUTLIER) cc_final: 0.3732 (t80) REVERT: k 79 ILE cc_start: 0.8497 (mp) cc_final: 0.8223 (tt) REVERT: l 11 LYS cc_start: 0.7953 (mttt) cc_final: 0.7515 (mtmm) REVERT: l 45 GLN cc_start: 0.6141 (mt0) cc_final: 0.5843 (mp10) REVERT: l 52 LEU cc_start: 0.8375 (tp) cc_final: 0.7844 (tt) REVERT: m 48 SER cc_start: 0.8282 (p) cc_final: 0.7926 (t) REVERT: m 53 GLN cc_start: 0.8280 (OUTLIER) cc_final: 0.6991 (tm-30) REVERT: n 28 ASP cc_start: 0.7566 (t0) cc_final: 0.7246 (p0) REVERT: n 48 SER cc_start: 0.8470 (p) cc_final: 0.8045 (t) REVERT: n 53 GLN cc_start: 0.8315 (OUTLIER) cc_final: 0.8024 (tp40) REVERT: o 24 MET cc_start: 0.7539 (mmm) cc_final: 0.7299 (mmt) REVERT: o 48 SER cc_start: 0.8433 (p) cc_final: 0.8044 (t) REVERT: o 53 GLN cc_start: 0.8163 (OUTLIER) cc_final: 0.6475 (tm-30) REVERT: o 54 THR cc_start: 0.8234 (p) cc_final: 0.7890 (t) REVERT: o 78 LYS cc_start: 0.9079 (tppt) cc_final: 0.8816 (tppt) REVERT: p 24 MET cc_start: 0.7434 (mmm) cc_final: 0.7211 (mmt) REVERT: p 48 SER cc_start: 0.8218 (p) cc_final: 0.7997 (t) REVERT: p 53 GLN cc_start: 0.8287 (OUTLIER) cc_final: 0.7941 (tp40) REVERT: p 129 ILE cc_start: 0.8066 (mt) cc_final: 0.7764 (mm) REVERT: q 1 MET cc_start: -0.0018 (mtp) cc_final: -0.0864 (tmm) REVERT: q 16 ASP cc_start: 0.7865 (t0) cc_final: 0.7597 (t0) REVERT: q 18 ARG cc_start: 0.8048 (mtm-85) cc_final: 0.7816 (mtp180) REVERT: r 1 MET cc_start: 0.0669 (mtp) cc_final: -0.0036 (tmm) REVERT: r 18 ARG cc_start: 0.7838 (mtm-85) cc_final: 0.7511 (mtp85) REVERT: r 117 SER cc_start: 0.8286 (m) cc_final: 0.7987 (m) REVERT: s 1 MET cc_start: 0.0692 (mtp) cc_final: -0.0678 (tmm) REVERT: s 41 MET cc_start: 0.8190 (tpp) cc_final: 0.7950 (tpp) REVERT: t 1 MET cc_start: 0.0111 (mtp) cc_final: -0.0491 (tmm) REVERT: t 16 ASP cc_start: 0.8078 (t0) cc_final: 0.7752 (t0) REVERT: t 28 ASP cc_start: 0.7789 (t0) cc_final: 0.7225 (p0) REVERT: t 50 LEU cc_start: 0.8942 (tp) cc_final: 0.8713 (tt) REVERT: t 80 MET cc_start: 0.8571 (mmm) cc_final: 0.8253 (mmp) REVERT: t 115 ASP cc_start: 0.5903 (OUTLIER) cc_final: 0.5670 (m-30) REVERT: t 117 SER cc_start: 0.8648 (m) cc_final: 0.8440 (m) REVERT: u 1 MET cc_start: 0.0249 (mtp) cc_final: -0.0463 (tmm) REVERT: u 18 ARG cc_start: 0.8127 (mtm-85) cc_final: 0.7703 (mtp85) REVERT: u 41 MET cc_start: 0.8267 (tpp) cc_final: 0.7660 (tpp) REVERT: v 1 MET cc_start: 0.0356 (mtp) cc_final: -0.0295 (tmm) REVERT: v 3 MET cc_start: 0.2320 (tmm) cc_final: 0.1931 (tmm) REVERT: v 18 ARG cc_start: 0.7998 (mtm-85) cc_final: 0.7756 (mtp180) REVERT: v 78 LYS cc_start: 0.9041 (tppt) cc_final: 0.8761 (tppp) REVERT: v 117 SER cc_start: 0.8337 (m) cc_final: 0.7815 (m) REVERT: w 1 MET cc_start: 0.3054 (mtp) cc_final: 0.2643 (mtp) REVERT: w 37 ASP cc_start: 0.7034 (OUTLIER) cc_final: 0.6826 (m-30) REVERT: w 78 LYS cc_start: 0.8521 (tppt) cc_final: 0.8271 (mmtt) REVERT: x 37 ASP cc_start: 0.7017 (OUTLIER) cc_final: 0.6807 (m-30) REVERT: x 38 VAL cc_start: 0.8255 (t) cc_final: 0.8048 (t) REVERT: x 78 LYS cc_start: 0.8703 (tppt) cc_final: 0.8338 (mmtt) REVERT: x 124 VAL cc_start: 0.8393 (t) cc_final: 0.8109 (p) REVERT: y 1 MET cc_start: 0.2341 (mtp) cc_final: 0.2001 (mtp) REVERT: y 3 MET cc_start: 0.0657 (tmm) cc_final: 0.0443 (tpt) REVERT: y 8 MET cc_start: 0.8552 (OUTLIER) cc_final: 0.7975 (tpt) REVERT: y 41 MET cc_start: 0.7974 (tpp) cc_final: 0.7752 (tpp) REVERT: y 78 LYS cc_start: 0.8605 (tppt) cc_final: 0.8304 (mmtt) REVERT: y 115 ASP cc_start: 0.6348 (OUTLIER) cc_final: 0.6063 (m-30) REVERT: y 116 ASP cc_start: 0.7453 (m-30) cc_final: 0.7123 (m-30) REVERT: y 123 VAL cc_start: 0.8581 (OUTLIER) cc_final: 0.8378 (t) REVERT: z 78 LYS cc_start: 0.8557 (tppt) cc_final: 0.8226 (mmtt) REVERT: z 116 ASP cc_start: 0.7550 (m-30) cc_final: 0.7217 (m-30) REVERT: z 124 VAL cc_start: 0.8353 (t) cc_final: 0.8063 (p) REVERT: z 133 GLU cc_start: 0.7470 (mt-10) cc_final: 0.7207 (mt-10) outliers start: 691 outliers final: 271 residues processed: 2901 average time/residue: 0.7260 time to fit residues: 3597.3817 Evaluate side-chains 1970 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 330 poor density : 1640 time to evaluate : 6.801 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 8 MET Chi-restraints excluded: chain 1 residue 31 THR Chi-restraints excluded: chain 1 residue 37 ASP Chi-restraints excluded: chain 1 residue 93 ASP Chi-restraints excluded: chain 2 residue 8 MET Chi-restraints excluded: chain 2 residue 31 THR Chi-restraints excluded: chain 2 residue 37 ASP Chi-restraints excluded: chain 2 residue 93 ASP Chi-restraints excluded: chain A residue 16 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain B residue 39 THR Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 41 ILE Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 41 ILE Chi-restraints excluded: chain E residue 76 GLU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 16 THR Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 41 ILE Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 36 GLN Chi-restraints excluded: chain G residue 50 ASP Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 81 ASP Chi-restraints excluded: chain G residue 90 PHE Chi-restraints excluded: chain G residue 106 GLU Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 36 GLN Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 81 ASP Chi-restraints excluded: chain H residue 90 PHE Chi-restraints excluded: chain H residue 106 GLU Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 36 GLN Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 81 ASP Chi-restraints excluded: chain I residue 90 PHE Chi-restraints excluded: chain I residue 106 GLU Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 36 GLN Chi-restraints excluded: chain J residue 50 ASP Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 81 ASP Chi-restraints excluded: chain J residue 90 PHE Chi-restraints excluded: chain J residue 106 GLU Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 36 GLN Chi-restraints excluded: chain K residue 50 ASP Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 81 ASP Chi-restraints excluded: chain K residue 90 PHE Chi-restraints excluded: chain K residue 106 GLU Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain L residue 1 MET Chi-restraints excluded: chain L residue 36 GLN Chi-restraints excluded: chain L residue 50 ASP Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 81 ASP Chi-restraints excluded: chain L residue 90 PHE Chi-restraints excluded: chain L residue 106 GLU Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 37 VAL Chi-restraints excluded: chain M residue 122 LEU Chi-restraints excluded: chain M residue 123 ASP Chi-restraints excluded: chain M residue 161 THR Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 198 ARG Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 265 LEU Chi-restraints excluded: chain M residue 293 LEU Chi-restraints excluded: chain M residue 295 ASN Chi-restraints excluded: chain M residue 296 ASP Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 122 LEU Chi-restraints excluded: chain N residue 123 ASP Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 198 ARG Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 259 LEU Chi-restraints excluded: chain N residue 265 LEU Chi-restraints excluded: chain N residue 293 LEU Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 161 THR Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 201 ASP Chi-restraints excluded: chain O residue 208 THR Chi-restraints excluded: chain O residue 265 LEU Chi-restraints excluded: chain O residue 293 LEU Chi-restraints excluded: chain O residue 295 ASN Chi-restraints excluded: chain O residue 296 ASP Chi-restraints excluded: chain O residue 347 VAL Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 33 THR Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 163 VAL Chi-restraints excluded: chain P residue 208 THR Chi-restraints excluded: chain P residue 259 LEU Chi-restraints excluded: chain P residue 265 LEU Chi-restraints excluded: chain P residue 295 ASN Chi-restraints excluded: chain P residue 296 ASP Chi-restraints excluded: chain P residue 347 VAL Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 37 VAL Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 123 ASP Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 208 THR Chi-restraints excluded: chain Q residue 259 LEU Chi-restraints excluded: chain Q residue 265 LEU Chi-restraints excluded: chain Q residue 295 ASN Chi-restraints excluded: chain Q residue 296 ASP Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 33 THR Chi-restraints excluded: chain R residue 37 VAL Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 145 ILE Chi-restraints excluded: chain R residue 161 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 208 THR Chi-restraints excluded: chain R residue 265 LEU Chi-restraints excluded: chain R residue 293 LEU Chi-restraints excluded: chain R residue 295 ASN Chi-restraints excluded: chain R residue 296 ASP Chi-restraints excluded: chain R residue 347 VAL Chi-restraints excluded: chain S residue 10 THR Chi-restraints excluded: chain S residue 33 THR Chi-restraints excluded: chain S residue 37 VAL Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 123 ASP Chi-restraints excluded: chain S residue 161 THR Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 201 ASP Chi-restraints excluded: chain S residue 208 THR Chi-restraints excluded: chain S residue 220 ILE Chi-restraints excluded: chain S residue 265 LEU Chi-restraints excluded: chain S residue 266 THR Chi-restraints excluded: chain S residue 293 LEU Chi-restraints excluded: chain S residue 369 TYR Chi-restraints excluded: chain T residue 17 THR Chi-restraints excluded: chain T residue 33 THR Chi-restraints excluded: chain T residue 123 ASP Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 198 ARG Chi-restraints excluded: chain T residue 201 ASP Chi-restraints excluded: chain T residue 208 THR Chi-restraints excluded: chain T residue 220 ILE Chi-restraints excluded: chain T residue 265 LEU Chi-restraints excluded: chain T residue 266 THR Chi-restraints excluded: chain T residue 295 ASN Chi-restraints excluded: chain T residue 301 THR Chi-restraints excluded: chain T residue 369 TYR Chi-restraints excluded: chain U residue 37 VAL Chi-restraints excluded: chain U residue 123 ASP Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 201 ASP Chi-restraints excluded: chain U residue 208 THR Chi-restraints excluded: chain U residue 220 ILE Chi-restraints excluded: chain U residue 265 LEU Chi-restraints excluded: chain U residue 266 THR Chi-restraints excluded: chain U residue 295 ASN Chi-restraints excluded: chain U residue 369 TYR Chi-restraints excluded: chain V residue 17 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 123 ASP Chi-restraints excluded: chain V residue 198 ARG Chi-restraints excluded: chain V residue 201 ASP Chi-restraints excluded: chain V residue 208 THR Chi-restraints excluded: chain V residue 220 ILE Chi-restraints excluded: chain V residue 265 LEU Chi-restraints excluded: chain V residue 266 THR Chi-restraints excluded: chain V residue 295 ASN Chi-restraints excluded: chain V residue 301 THR Chi-restraints excluded: chain V residue 369 TYR Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 37 VAL Chi-restraints excluded: chain W residue 123 ASP Chi-restraints excluded: chain W residue 201 ASP Chi-restraints excluded: chain W residue 208 THR Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 265 LEU Chi-restraints excluded: chain W residue 266 THR Chi-restraints excluded: chain W residue 295 ASN Chi-restraints excluded: chain W residue 369 TYR Chi-restraints excluded: chain X residue 10 THR Chi-restraints excluded: chain X residue 33 THR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 123 ASP Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 208 THR Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 265 LEU Chi-restraints excluded: chain X residue 266 THR Chi-restraints excluded: chain X residue 293 LEU Chi-restraints excluded: chain X residue 301 THR Chi-restraints excluded: chain X residue 369 TYR Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 31 THR Chi-restraints excluded: chain Y residue 93 ASP Chi-restraints excluded: chain Y residue 115 ASP Chi-restraints excluded: chain Y residue 123 VAL Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 53 GLN Chi-restraints excluded: chain Z residue 93 ASP Chi-restraints excluded: chain Z residue 115 ASP Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain a residue 44 ASP Chi-restraints excluded: chain a residue 62 TYR Chi-restraints excluded: chain b residue 62 TYR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain c residue 44 ASP Chi-restraints excluded: chain c residue 62 TYR Chi-restraints excluded: chain c residue 80 LEU Chi-restraints excluded: chain d residue 62 TYR Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain e residue 44 ASP Chi-restraints excluded: chain e residue 62 TYR Chi-restraints excluded: chain f residue 62 TYR Chi-restraints excluded: chain f residue 80 LEU Chi-restraints excluded: chain g residue 62 TYR Chi-restraints excluded: chain h residue 62 TYR Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain i residue 44 ASP Chi-restraints excluded: chain i residue 62 TYR Chi-restraints excluded: chain j residue 62 TYR Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain k residue 44 ASP Chi-restraints excluded: chain k residue 62 TYR Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain l residue 62 TYR Chi-restraints excluded: chain l residue 65 ARG Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 84 VAL Chi-restraints excluded: chain m residue 31 THR Chi-restraints excluded: chain m residue 53 GLN Chi-restraints excluded: chain m residue 93 ASP Chi-restraints excluded: chain m residue 115 ASP Chi-restraints excluded: chain m residue 123 VAL Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 53 GLN Chi-restraints excluded: chain n residue 93 ASP Chi-restraints excluded: chain n residue 115 ASP Chi-restraints excluded: chain n residue 123 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 53 GLN Chi-restraints excluded: chain o residue 93 ASP Chi-restraints excluded: chain o residue 115 ASP Chi-restraints excluded: chain o residue 123 VAL Chi-restraints excluded: chain p residue 31 THR Chi-restraints excluded: chain p residue 53 GLN Chi-restraints excluded: chain p residue 93 ASP Chi-restraints excluded: chain p residue 115 ASP Chi-restraints excluded: chain p residue 123 VAL Chi-restraints excluded: chain q residue 21 ILE Chi-restraints excluded: chain q residue 31 THR Chi-restraints excluded: chain q residue 93 ASP Chi-restraints excluded: chain q residue 123 VAL Chi-restraints excluded: chain r residue 21 ILE Chi-restraints excluded: chain r residue 31 THR Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 123 VAL Chi-restraints excluded: chain s residue 21 ILE Chi-restraints excluded: chain s residue 31 THR Chi-restraints excluded: chain s residue 93 ASP Chi-restraints excluded: chain t residue 21 ILE Chi-restraints excluded: chain t residue 31 THR Chi-restraints excluded: chain t residue 93 ASP Chi-restraints excluded: chain t residue 115 ASP Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain u residue 21 ILE Chi-restraints excluded: chain u residue 31 THR Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain v residue 21 ILE Chi-restraints excluded: chain v residue 31 THR Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 123 VAL Chi-restraints excluded: chain w residue 31 THR Chi-restraints excluded: chain w residue 37 ASP Chi-restraints excluded: chain w residue 93 ASP Chi-restraints excluded: chain x residue 8 MET Chi-restraints excluded: chain x residue 31 THR Chi-restraints excluded: chain x residue 37 ASP Chi-restraints excluded: chain x residue 93 ASP Chi-restraints excluded: chain y residue 8 MET Chi-restraints excluded: chain y residue 31 THR Chi-restraints excluded: chain y residue 37 ASP Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 115 ASP Chi-restraints excluded: chain y residue 123 VAL Chi-restraints excluded: chain z residue 31 THR Chi-restraints excluded: chain z residue 37 ASP Chi-restraints excluded: chain z residue 93 ASP Chi-restraints excluded: chain z residue 115 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1020 random chunks: chunk 861 optimal weight: 4.9990 chunk 773 optimal weight: 20.0000 chunk 428 optimal weight: 20.0000 chunk 264 optimal weight: 0.8980 chunk 521 optimal weight: 8.9990 chunk 413 optimal weight: 20.0000 chunk 799 optimal weight: 10.0000 chunk 309 optimal weight: 0.0970 chunk 486 optimal weight: 6.9990 chunk 595 optimal weight: 7.9990 chunk 926 optimal weight: 9.9990 overall best weight: 4.1984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 111 GLN G 36 GLN H 14 GLN ** H 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 14 GLN ** I 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 36 GLN K 14 GLN K 36 GLN L 14 GLN L 36 GLN M 168 HIS M 374 HIS M 379 ASN N 168 HIS N 294 ASN N 379 ASN ** O 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 294 ASN P 248 ASN P 294 ASN P 379 ASN Q 168 HIS R 168 HIS S 40 GLN S 112 ASN S 245 HIS S 374 HIS ** T 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 40 GLN T 112 ASN T 245 HIS U 40 GLN V 40 GLN V 112 ASN ** V 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 40 GLN ** W 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 29 GLN X 40 GLN X 112 ASN ** X 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 121 ASN ** Z 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 121 ASN a 124 ASN ** b 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 76 ASN c 104 ASN c 124 ASN ** d 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 76 ASN e 124 ASN f 45 GLN f 55 HIS g 124 ASN h 45 GLN h 55 HIS h 76 ASN i 124 ASN ** j 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 45 GLN j 76 ASN k 115 GLN k 124 ASN ** l 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 76 ASN m 121 ASN n 121 ASN ** o 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 121 ASN p 121 ASN ** q 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 120 ASN s 100 ASN s 120 ASN ** t 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 111 GLN Total number of N/Q/H flips: 63 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7421 moved from start: 0.2639 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 80310 Z= 0.290 Angle : 0.698 11.341 109356 Z= 0.363 Chirality : 0.048 0.248 12528 Planarity : 0.006 0.231 14310 Dihedral : 8.970 59.948 11708 Min Nonbonded Distance : 2.402 Molprobity Statistics. All-atom Clashscore : 11.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.81 % Favored : 91.19 % Rotamer: Outliers : 6.04 % Allowed : 15.93 % Favored : 78.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.38 (0.08), residues: 10188 helix: -0.44 (0.11), residues: 2076 sheet: -0.28 (0.13), residues: 1674 loop : -2.49 (0.07), residues: 6438 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP C 36 HIS 0.009 0.001 HIS O 180 PHE 0.043 0.003 PHE U 211 TYR 0.016 0.002 TYR N 113 ARG 0.017 0.001 ARG b 65 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2188 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 503 poor density : 1685 time to evaluate : 6.770 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: 1 19 ARG cc_start: 0.7243 (mtp180) cc_final: 0.5892 (mpt180) REVERT: 1 78 LYS cc_start: 0.8642 (tppt) cc_final: 0.8413 (mmtt) REVERT: 1 100 ASN cc_start: 0.7676 (m-40) cc_final: 0.7241 (m110) REVERT: 2 3 MET cc_start: 0.1001 (tmm) cc_final: 0.0502 (tpt) REVERT: 2 24 MET cc_start: 0.7646 (tpt) cc_final: 0.7243 (tpp) REVERT: 2 74 GLN cc_start: 0.8075 (tt0) cc_final: 0.7806 (tt0) REVERT: 2 78 LYS cc_start: 0.8531 (tppt) cc_final: 0.8273 (mmtt) REVERT: A 28 ARG cc_start: 0.7291 (mmt180) cc_final: 0.5671 (tpt170) REVERT: B 41 ILE cc_start: 0.7643 (OUTLIER) cc_final: 0.7323 (pt) REVERT: B 90 TYR cc_start: 0.7004 (m-10) cc_final: 0.6441 (m-10) REVERT: B 98 ASP cc_start: 0.6413 (m-30) cc_final: 0.6208 (m-30) REVERT: C 14 GLU cc_start: 0.7703 (mm-30) cc_final: 0.7398 (mm-30) REVERT: C 41 ILE cc_start: 0.7637 (OUTLIER) cc_final: 0.7338 (pt) REVERT: E 14 GLU cc_start: 0.7865 (mm-30) cc_final: 0.7567 (mt-10) REVERT: E 41 ILE cc_start: 0.7701 (OUTLIER) cc_final: 0.7236 (pt) REVERT: F 28 ARG cc_start: 0.7309 (mmt180) cc_final: 0.5596 (tpt170) REVERT: F 41 ILE cc_start: 0.7720 (OUTLIER) cc_final: 0.7395 (pt) REVERT: G 137 ASP cc_start: 0.7934 (m-30) cc_final: 0.7498 (m-30) REVERT: H 134 MET cc_start: 0.8569 (mmt) cc_final: 0.8336 (mmt) REVERT: H 137 ASP cc_start: 0.8058 (m-30) cc_final: 0.7760 (m-30) REVERT: I 137 ASP cc_start: 0.8078 (m-30) cc_final: 0.7777 (m-30) REVERT: J 137 ASP cc_start: 0.8105 (m-30) cc_final: 0.7814 (m-30) REVERT: K 137 ASP cc_start: 0.8191 (m-30) cc_final: 0.7869 (m-30) REVERT: L 137 ASP cc_start: 0.7921 (m-30) cc_final: 0.7506 (m-30) REVERT: M 3 LYS cc_start: 0.6742 (mptt) cc_final: 0.6494 (mmmt) REVERT: M 105 THR cc_start: 0.7761 (p) cc_final: 0.7492 (t) REVERT: M 151 ASN cc_start: 0.7622 (m-40) cc_final: 0.6101 (p0) REVERT: M 207 TYR cc_start: 0.7119 (p90) cc_final: 0.6654 (p90) REVERT: N 3 LYS cc_start: 0.6898 (mptt) cc_final: 0.6579 (mmmm) REVERT: N 105 THR cc_start: 0.7844 (p) cc_final: 0.7530 (t) REVERT: N 207 TYR cc_start: 0.7217 (p90) cc_final: 0.6339 (p90) REVERT: N 259 LEU cc_start: 0.8609 (OUTLIER) cc_final: 0.8226 (tt) REVERT: N 382 MET cc_start: 0.8415 (ttp) cc_final: 0.8071 (ttt) REVERT: O 105 THR cc_start: 0.7639 (p) cc_final: 0.7354 (t) REVERT: O 151 ASN cc_start: 0.7554 (m-40) cc_final: 0.6170 (p0) REVERT: O 207 TYR cc_start: 0.7330 (p90) cc_final: 0.6646 (p90) REVERT: O 382 MET cc_start: 0.8202 (ttp) cc_final: 0.7989 (ttt) REVERT: P 122 LEU cc_start: 0.6763 (OUTLIER) cc_final: 0.6477 (pp) REVERT: P 151 ASN cc_start: 0.7212 (m-40) cc_final: 0.6101 (p0) REVERT: P 259 LEU cc_start: 0.8145 (OUTLIER) cc_final: 0.7462 (tt) REVERT: P 332 LEU cc_start: 0.7254 (mt) cc_final: 0.6919 (mt) REVERT: Q 105 THR cc_start: 0.7808 (p) cc_final: 0.7585 (t) REVERT: Q 122 LEU cc_start: 0.7228 (OUTLIER) cc_final: 0.6957 (pp) REVERT: Q 207 TYR cc_start: 0.7720 (p90) cc_final: 0.6727 (p90) REVERT: Q 257 GLU cc_start: 0.6825 (pm20) cc_final: 0.6513 (pm20) REVERT: Q 259 LEU cc_start: 0.8484 (OUTLIER) cc_final: 0.7936 (tt) REVERT: R 105 THR cc_start: 0.7774 (p) cc_final: 0.7548 (t) REVERT: R 151 ASN cc_start: 0.7772 (m-40) cc_final: 0.6132 (p0) REVERT: S 81 ILE cc_start: 0.6854 (OUTLIER) cc_final: 0.6401 (mt) REVERT: S 147 MET cc_start: 0.5402 (mtp) cc_final: 0.5064 (mtp) REVERT: S 161 THR cc_start: 0.7207 (OUTLIER) cc_final: 0.6937 (p) REVERT: S 180 HIS cc_start: 0.6802 (t-90) cc_final: 0.6495 (t-170) REVERT: T 198 ARG cc_start: 0.6916 (OUTLIER) cc_final: 0.6560 (mmm160) REVERT: T 205 SER cc_start: 0.7295 (p) cc_final: 0.7089 (p) REVERT: T 382 MET cc_start: 0.6703 (ttp) cc_final: 0.5683 (ttm) REVERT: U 180 HIS cc_start: 0.7026 (t-90) cc_final: 0.6455 (t-170) REVERT: U 205 SER cc_start: 0.7226 (p) cc_final: 0.7000 (p) REVERT: U 382 MET cc_start: 0.6867 (ptm) cc_final: 0.6598 (ptm) REVERT: V 180 HIS cc_start: 0.7231 (t-90) cc_final: 0.6773 (t-90) REVERT: V 212 LYS cc_start: 0.5528 (mmmm) cc_final: 0.4807 (ptmt) REVERT: W 382 MET cc_start: 0.7097 (ttp) cc_final: 0.6486 (ttm) REVERT: X 81 ILE cc_start: 0.7195 (OUTLIER) cc_final: 0.6727 (mt) REVERT: X 147 MET cc_start: 0.4458 (mtp) cc_final: 0.3706 (mtp) REVERT: X 169 LYS cc_start: 0.5340 (ttpm) cc_final: 0.5000 (ttmt) REVERT: X 305 MET cc_start: 0.8096 (mmm) cc_final: 0.7881 (mmp) REVERT: X 382 MET cc_start: 0.6483 (ttm) cc_final: 0.6008 (ttm) REVERT: Y 48 SER cc_start: 0.8402 (p) cc_final: 0.7966 (t) REVERT: Y 78 LYS cc_start: 0.9017 (tppt) cc_final: 0.8691 (tppt) REVERT: Y 101 GLU cc_start: 0.8086 (OUTLIER) cc_final: 0.7428 (tt0) REVERT: Y 129 ILE cc_start: 0.8210 (mt) cc_final: 0.7940 (mm) REVERT: Z 24 MET cc_start: 0.7403 (mmm) cc_final: 0.7157 (tpt) REVERT: Z 48 SER cc_start: 0.8263 (p) cc_final: 0.7837 (t) REVERT: Z 53 GLN cc_start: 0.8365 (OUTLIER) cc_final: 0.6882 (tm-30) REVERT: Z 101 GLU cc_start: 0.8050 (OUTLIER) cc_final: 0.7503 (tt0) REVERT: a 28 ILE cc_start: 0.7133 (tp) cc_final: 0.6914 (tp) REVERT: a 79 ILE cc_start: 0.8478 (mp) cc_final: 0.8191 (tt) REVERT: a 108 TYR cc_start: 0.8055 (m-80) cc_final: 0.7701 (m-80) REVERT: b 45 GLN cc_start: 0.6161 (mt0) cc_final: 0.5871 (mt0) REVERT: c 79 ILE cc_start: 0.8412 (mp) cc_final: 0.8197 (tt) REVERT: d 83 LYS cc_start: 0.8403 (ttmt) cc_final: 0.7914 (tttp) REVERT: e 35 MET cc_start: 0.4227 (OUTLIER) cc_final: 0.3911 (mtm) REVERT: f 11 LYS cc_start: 0.8167 (mttt) cc_final: 0.7686 (mtmm) REVERT: f 45 GLN cc_start: 0.5565 (mt0) cc_final: 0.5019 (mp10) REVERT: f 52 LEU cc_start: 0.8010 (tp) cc_final: 0.7625 (mt) REVERT: f 62 TYR cc_start: 0.6167 (OUTLIER) cc_final: 0.4861 (t80) REVERT: f 83 LYS cc_start: 0.8484 (ttmt) cc_final: 0.8091 (tttp) REVERT: f 117 PHE cc_start: 0.6578 (t80) cc_final: 0.6350 (t80) REVERT: g 79 ILE cc_start: 0.8432 (mp) cc_final: 0.8173 (tt) REVERT: h 11 LYS cc_start: 0.7845 (mttt) cc_final: 0.7465 (mppt) REVERT: h 31 GLU cc_start: 0.5834 (mm-30) cc_final: 0.5469 (tp30) REVERT: h 45 GLN cc_start: 0.5843 (mt0) cc_final: 0.5349 (mp10) REVERT: h 62 TYR cc_start: 0.5907 (OUTLIER) cc_final: 0.5041 (t80) REVERT: h 94 THR cc_start: 0.7305 (m) cc_final: 0.6958 (p) REVERT: h 117 PHE cc_start: 0.7106 (t80) cc_final: 0.6902 (t80) REVERT: i 79 ILE cc_start: 0.8533 (mp) cc_final: 0.8210 (tt) REVERT: j 11 LYS cc_start: 0.8241 (mttt) cc_final: 0.7633 (mppt) REVERT: j 94 THR cc_start: 0.7304 (m) cc_final: 0.6975 (p) REVERT: k 55 HIS cc_start: 0.7729 (t-170) cc_final: 0.7481 (t70) REVERT: k 79 ILE cc_start: 0.8392 (mp) cc_final: 0.8087 (tt) REVERT: k 108 TYR cc_start: 0.7961 (m-80) cc_final: 0.7731 (m-80) REVERT: l 11 LYS cc_start: 0.7958 (mttt) cc_final: 0.7405 (mppt) REVERT: l 52 LEU cc_start: 0.8101 (tp) cc_final: 0.7788 (mt) REVERT: m 48 SER cc_start: 0.8298 (p) cc_final: 0.8029 (t) REVERT: m 78 LYS cc_start: 0.8910 (tppt) cc_final: 0.8697 (tppt) REVERT: m 101 GLU cc_start: 0.8069 (OUTLIER) cc_final: 0.7333 (tt0) REVERT: n 28 ASP cc_start: 0.7649 (t0) cc_final: 0.7260 (p0) REVERT: n 78 LYS cc_start: 0.8888 (tppt) cc_final: 0.8563 (tptt) REVERT: n 101 GLU cc_start: 0.8019 (OUTLIER) cc_final: 0.7307 (tt0) REVERT: o 24 MET cc_start: 0.7359 (mmm) cc_final: 0.7090 (tpt) REVERT: o 48 SER cc_start: 0.8296 (p) cc_final: 0.7968 (t) REVERT: o 53 GLN cc_start: 0.8358 (OUTLIER) cc_final: 0.6913 (tm-30) REVERT: o 101 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7535 (tt0) REVERT: p 48 SER cc_start: 0.8547 (p) cc_final: 0.8140 (t) REVERT: p 53 GLN cc_start: 0.8391 (OUTLIER) cc_final: 0.8056 (tp40) REVERT: p 101 GLU cc_start: 0.8047 (OUTLIER) cc_final: 0.7368 (tt0) REVERT: p 129 ILE cc_start: 0.8253 (mt) cc_final: 0.7989 (mm) REVERT: q 1 MET cc_start: 0.0830 (mtp) cc_final: -0.0600 (tpt) REVERT: q 16 ASP cc_start: 0.7923 (t0) cc_final: 0.7721 (t0) REVERT: q 18 ARG cc_start: 0.7958 (mtm-85) cc_final: 0.7693 (mtp180) REVERT: q 101 GLU cc_start: 0.8020 (OUTLIER) cc_final: 0.7270 (tt0) REVERT: r 1 MET cc_start: 0.1028 (mtp) cc_final: 0.0224 (tmm) REVERT: r 18 ARG cc_start: 0.7883 (mtm-85) cc_final: 0.7539 (mtp85) REVERT: r 101 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7331 (tt0) REVERT: s 1 MET cc_start: 0.0877 (mtp) cc_final: -0.0936 (tpt) REVERT: s 41 MET cc_start: 0.8236 (tpp) cc_final: 0.8024 (tpp) REVERT: s 101 GLU cc_start: 0.8023 (OUTLIER) cc_final: 0.7671 (tt0) REVERT: t 1 MET cc_start: 0.1059 (mtp) cc_final: -0.0555 (tmm) REVERT: t 16 ASP cc_start: 0.7969 (t0) cc_final: 0.7706 (t0) REVERT: t 101 GLU cc_start: 0.7963 (OUTLIER) cc_final: 0.7319 (tt0) REVERT: u 1 MET cc_start: 0.1055 (mtp) cc_final: 0.0113 (tmm) REVERT: u 18 ARG cc_start: 0.8111 (mtm-85) cc_final: 0.7889 (mtp180) REVERT: u 27 ASP cc_start: 0.7872 (OUTLIER) cc_final: 0.7100 (t0) REVERT: u 101 GLU cc_start: 0.8045 (OUTLIER) cc_final: 0.7257 (tt0) REVERT: v 1 MET cc_start: 0.1134 (mtp) cc_final: -0.0625 (tpt) REVERT: v 18 ARG cc_start: 0.8049 (mtm-85) cc_final: 0.7681 (mtp180) REVERT: v 78 LYS cc_start: 0.9036 (tppt) cc_final: 0.8760 (tppp) REVERT: v 101 GLU cc_start: 0.7977 (OUTLIER) cc_final: 0.7486 (tt0) REVERT: w 1 MET cc_start: 0.3142 (mtp) cc_final: 0.2455 (mtp) REVERT: w 78 LYS cc_start: 0.8527 (tppt) cc_final: 0.8279 (mmtt) REVERT: x 3 MET cc_start: 0.0983 (tmm) cc_final: 0.0556 (tpt) REVERT: x 78 LYS cc_start: 0.8677 (tppt) cc_final: 0.8369 (mmtt) REVERT: y 19 ARG cc_start: 0.7322 (mtm180) cc_final: 0.6096 (mpt180) REVERT: y 41 MET cc_start: 0.8068 (tpp) cc_final: 0.7656 (tpp) REVERT: y 78 LYS cc_start: 0.8518 (tppt) cc_final: 0.8181 (mmtt) REVERT: y 100 ASN cc_start: 0.7515 (m110) cc_final: 0.7220 (m110) REVERT: z 24 MET cc_start: 0.7802 (tpt) cc_final: 0.7332 (tpp) REVERT: z 78 LYS cc_start: 0.8622 (tppt) cc_final: 0.8288 (mmtt) outliers start: 503 outliers final: 354 residues processed: 2026 average time/residue: 0.7266 time to fit residues: 2541.1813 Evaluate side-chains 1843 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 386 poor density : 1457 time to evaluate : 6.743 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 8 MET Chi-restraints excluded: chain 1 residue 31 THR Chi-restraints excluded: chain 1 residue 63 ILE Chi-restraints excluded: chain 1 residue 88 VAL Chi-restraints excluded: chain 1 residue 93 ASP Chi-restraints excluded: chain 2 residue 8 MET Chi-restraints excluded: chain 2 residue 31 THR Chi-restraints excluded: chain 2 residue 93 ASP Chi-restraints excluded: chain 2 residue 100 ASN Chi-restraints excluded: chain A residue 16 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 73 GLU Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain B residue 39 THR Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 76 GLU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 41 ILE Chi-restraints excluded: chain C residue 73 GLU Chi-restraints excluded: chain C residue 76 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 65 THR Chi-restraints excluded: chain D residue 76 GLU Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 41 ILE Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 16 THR Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 41 ILE Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 50 ASP Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 103 VAL Chi-restraints excluded: chain G residue 113 ILE Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 142 ASP Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain H residue 142 ASP Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 103 VAL Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain J residue 50 ASP Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 103 VAL Chi-restraints excluded: chain J residue 113 ILE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 142 ASP Chi-restraints excluded: chain K residue 50 ASP Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 103 VAL Chi-restraints excluded: chain K residue 113 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain L residue 50 ASP Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 103 VAL Chi-restraints excluded: chain L residue 113 ILE Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain L residue 142 ASP Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 122 LEU Chi-restraints excluded: chain M residue 123 ASP Chi-restraints excluded: chain M residue 161 THR Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 226 VAL Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain M residue 249 THR Chi-restraints excluded: chain M residue 295 ASN Chi-restraints excluded: chain M residue 310 SER Chi-restraints excluded: chain M residue 353 SER Chi-restraints excluded: chain N residue 13 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 122 LEU Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 249 THR Chi-restraints excluded: chain N residue 259 LEU Chi-restraints excluded: chain N residue 341 THR Chi-restraints excluded: chain N residue 353 SER Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 161 THR Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 208 THR Chi-restraints excluded: chain O residue 301 THR Chi-restraints excluded: chain O residue 346 SER Chi-restraints excluded: chain O residue 347 VAL Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 33 THR Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 163 VAL Chi-restraints excluded: chain P residue 208 THR Chi-restraints excluded: chain P residue 226 VAL Chi-restraints excluded: chain P residue 259 LEU Chi-restraints excluded: chain P residue 295 ASN Chi-restraints excluded: chain P residue 346 SER Chi-restraints excluded: chain P residue 347 VAL Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 123 ASP Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 249 THR Chi-restraints excluded: chain Q residue 259 LEU Chi-restraints excluded: chain Q residue 295 ASN Chi-restraints excluded: chain Q residue 341 THR Chi-restraints excluded: chain Q residue 346 SER Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 33 THR Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 145 ILE Chi-restraints excluded: chain R residue 161 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 164 ILE Chi-restraints excluded: chain R residue 208 THR Chi-restraints excluded: chain R residue 226 VAL Chi-restraints excluded: chain R residue 227 VAL Chi-restraints excluded: chain R residue 341 THR Chi-restraints excluded: chain R residue 381 THR Chi-restraints excluded: chain S residue 10 THR Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 85 VAL Chi-restraints excluded: chain S residue 123 ASP Chi-restraints excluded: chain S residue 161 THR Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 265 LEU Chi-restraints excluded: chain S residue 266 THR Chi-restraints excluded: chain S residue 342 ILE Chi-restraints excluded: chain S residue 369 TYR Chi-restraints excluded: chain T residue 17 THR Chi-restraints excluded: chain T residue 33 THR Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain T residue 123 ASP Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 198 ARG Chi-restraints excluded: chain T residue 208 THR Chi-restraints excluded: chain T residue 226 VAL Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 295 ASN Chi-restraints excluded: chain T residue 301 THR Chi-restraints excluded: chain T residue 342 ILE Chi-restraints excluded: chain T residue 369 TYR Chi-restraints excluded: chain U residue 17 THR Chi-restraints excluded: chain U residue 33 THR Chi-restraints excluded: chain U residue 81 ILE Chi-restraints excluded: chain U residue 123 ASP Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 208 THR Chi-restraints excluded: chain U residue 220 ILE Chi-restraints excluded: chain U residue 226 VAL Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 265 LEU Chi-restraints excluded: chain U residue 295 ASN Chi-restraints excluded: chain U residue 342 ILE Chi-restraints excluded: chain U residue 369 TYR Chi-restraints excluded: chain V residue 33 THR Chi-restraints excluded: chain V residue 123 ASP Chi-restraints excluded: chain V residue 198 ARG Chi-restraints excluded: chain V residue 208 THR Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 234 VAL Chi-restraints excluded: chain V residue 295 ASN Chi-restraints excluded: chain V residue 301 THR Chi-restraints excluded: chain V residue 365 VAL Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 81 ILE Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 123 ASP Chi-restraints excluded: chain W residue 157 ASP Chi-restraints excluded: chain W residue 208 THR Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 226 VAL Chi-restraints excluded: chain W residue 234 VAL Chi-restraints excluded: chain W residue 260 VAL Chi-restraints excluded: chain W residue 295 ASN Chi-restraints excluded: chain W residue 369 TYR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 85 VAL Chi-restraints excluded: chain X residue 123 ASP Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 208 THR Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 226 VAL Chi-restraints excluded: chain X residue 234 VAL Chi-restraints excluded: chain X residue 251 ILE Chi-restraints excluded: chain X residue 260 VAL Chi-restraints excluded: chain X residue 265 LEU Chi-restraints excluded: chain X residue 293 LEU Chi-restraints excluded: chain X residue 342 ILE Chi-restraints excluded: chain X residue 369 TYR Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 31 THR Chi-restraints excluded: chain Y residue 32 THR Chi-restraints excluded: chain Y residue 33 SER Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 123 VAL Chi-restraints excluded: chain Y residue 133 GLU Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 32 THR Chi-restraints excluded: chain Z residue 53 GLN Chi-restraints excluded: chain Z residue 93 ASP Chi-restraints excluded: chain Z residue 101 GLU Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain a residue 62 TYR Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 81 SER Chi-restraints excluded: chain a residue 88 SER Chi-restraints excluded: chain a residue 93 ARG Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 62 TYR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 88 SER Chi-restraints excluded: chain c residue 62 TYR Chi-restraints excluded: chain c residue 80 LEU Chi-restraints excluded: chain c residue 81 SER Chi-restraints excluded: chain d residue 4 ILE Chi-restraints excluded: chain d residue 62 TYR Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain d residue 88 SER Chi-restraints excluded: chain e residue 35 MET Chi-restraints excluded: chain e residue 62 TYR Chi-restraints excluded: chain e residue 79 ILE Chi-restraints excluded: chain e residue 81 SER Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain f residue 4 ILE Chi-restraints excluded: chain f residue 62 TYR Chi-restraints excluded: chain f residue 80 LEU Chi-restraints excluded: chain f residue 88 SER Chi-restraints excluded: chain g residue 50 LEU Chi-restraints excluded: chain g residue 62 TYR Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 20 VAL Chi-restraints excluded: chain h residue 25 VAL Chi-restraints excluded: chain h residue 62 TYR Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 88 SER Chi-restraints excluded: chain i residue 62 TYR Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain j residue 4 ILE Chi-restraints excluded: chain j residue 20 VAL Chi-restraints excluded: chain j residue 25 VAL Chi-restraints excluded: chain j residue 32 VAL Chi-restraints excluded: chain j residue 46 LYS Chi-restraints excluded: chain j residue 62 TYR Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain j residue 88 SER Chi-restraints excluded: chain k residue 62 TYR Chi-restraints excluded: chain k residue 81 SER Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain l residue 12 THR Chi-restraints excluded: chain l residue 20 VAL Chi-restraints excluded: chain l residue 32 VAL Chi-restraints excluded: chain l residue 62 TYR Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain m residue 31 THR Chi-restraints excluded: chain m residue 32 THR Chi-restraints excluded: chain m residue 33 SER Chi-restraints excluded: chain m residue 93 ASP Chi-restraints excluded: chain m residue 101 GLU Chi-restraints excluded: chain m residue 123 VAL Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 32 THR Chi-restraints excluded: chain n residue 33 SER Chi-restraints excluded: chain n residue 54 THR Chi-restraints excluded: chain n residue 93 ASP Chi-restraints excluded: chain n residue 97 SER Chi-restraints excluded: chain n residue 101 GLU Chi-restraints excluded: chain n residue 123 VAL Chi-restraints excluded: chain n residue 133 GLU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 32 THR Chi-restraints excluded: chain o residue 53 GLN Chi-restraints excluded: chain o residue 93 ASP Chi-restraints excluded: chain o residue 101 GLU Chi-restraints excluded: chain o residue 123 VAL Chi-restraints excluded: chain p residue 31 THR Chi-restraints excluded: chain p residue 32 THR Chi-restraints excluded: chain p residue 33 SER Chi-restraints excluded: chain p residue 40 THR Chi-restraints excluded: chain p residue 53 GLN Chi-restraints excluded: chain p residue 93 ASP Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 123 VAL Chi-restraints excluded: chain q residue 21 ILE Chi-restraints excluded: chain q residue 31 THR Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 93 ASP Chi-restraints excluded: chain q residue 101 GLU Chi-restraints excluded: chain q residue 123 VAL Chi-restraints excluded: chain r residue 21 ILE Chi-restraints excluded: chain r residue 27 ASP Chi-restraints excluded: chain r residue 31 THR Chi-restraints excluded: chain r residue 40 THR Chi-restraints excluded: chain r residue 63 ILE Chi-restraints excluded: chain r residue 71 THR Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 123 VAL Chi-restraints excluded: chain s residue 21 ILE Chi-restraints excluded: chain s residue 31 THR Chi-restraints excluded: chain s residue 78 LYS Chi-restraints excluded: chain s residue 93 ASP Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 101 GLU Chi-restraints excluded: chain s residue 123 VAL Chi-restraints excluded: chain s residue 137 THR Chi-restraints excluded: chain s residue 141 LEU Chi-restraints excluded: chain t residue 21 ILE Chi-restraints excluded: chain t residue 27 ASP Chi-restraints excluded: chain t residue 31 THR Chi-restraints excluded: chain t residue 52 SER Chi-restraints excluded: chain t residue 71 THR Chi-restraints excluded: chain t residue 93 ASP Chi-restraints excluded: chain t residue 101 GLU Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain u residue 21 ILE Chi-restraints excluded: chain u residue 27 ASP Chi-restraints excluded: chain u residue 31 THR Chi-restraints excluded: chain u residue 40 THR Chi-restraints excluded: chain u residue 63 ILE Chi-restraints excluded: chain u residue 71 THR Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 101 GLU Chi-restraints excluded: chain u residue 117 SER Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain v residue 31 THR Chi-restraints excluded: chain v residue 40 THR Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 101 GLU Chi-restraints excluded: chain v residue 123 VAL Chi-restraints excluded: chain w residue 31 THR Chi-restraints excluded: chain w residue 38 VAL Chi-restraints excluded: chain w residue 63 ILE Chi-restraints excluded: chain w residue 93 ASP Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 133 GLU Chi-restraints excluded: chain w residue 137 THR Chi-restraints excluded: chain w residue 138 ILE Chi-restraints excluded: chain x residue 8 MET Chi-restraints excluded: chain x residue 31 THR Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 93 ASP Chi-restraints excluded: chain x residue 133 GLU Chi-restraints excluded: chain x residue 137 THR Chi-restraints excluded: chain y residue 8 MET Chi-restraints excluded: chain y residue 31 THR Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 133 GLU Chi-restraints excluded: chain z residue 31 THR Chi-restraints excluded: chain z residue 38 VAL Chi-restraints excluded: chain z residue 63 ILE Chi-restraints excluded: chain z residue 93 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1020 random chunks: chunk 514 optimal weight: 6.9990 chunk 287 optimal weight: 6.9990 chunk 770 optimal weight: 8.9990 chunk 630 optimal weight: 6.9990 chunk 255 optimal weight: 9.9990 chunk 927 optimal weight: 9.9990 chunk 1002 optimal weight: 10.0000 chunk 826 optimal weight: 10.0000 chunk 920 optimal weight: 4.9990 chunk 316 optimal weight: 6.9990 chunk 744 optimal weight: 9.9990 overall best weight: 6.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 14 GLN ** M 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 294 ASN ** M 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 294 ASN N 374 HIS ** O 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 374 HIS O 379 ASN ** P 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 379 ASN R 379 ASN S 245 HIS T 245 HIS T 374 HIS U 374 HIS V 11 ASN ** V 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 374 HIS W 11 ASN W 180 HIS W 374 HIS ** X 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 120 ASN a 45 GLN a 124 ASN c 124 ASN ** d 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 124 ASN f 55 HIS g 45 GLN g 124 ASN i 45 GLN ** j 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 45 GLN ** j 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 124 ASN ** l 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 45 GLN o 120 ASN ** q 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 100 ASN x 111 GLN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7528 moved from start: 0.3668 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.073 80310 Z= 0.394 Angle : 0.758 14.143 109356 Z= 0.394 Chirality : 0.050 0.216 12528 Planarity : 0.006 0.079 14310 Dihedral : 8.495 59.005 11473 Min Nonbonded Distance : 2.440 Molprobity Statistics. All-atom Clashscore : 11.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.81 % Favored : 90.19 % Rotamer: Outliers : 7.70 % Allowed : 17.51 % Favored : 74.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: -2.57 (0.08), residues: 10188 helix: -0.71 (0.11), residues: 2148 sheet: -0.44 (0.13), residues: 1680 loop : -2.58 (0.07), residues: 6360 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP B 36 HIS 0.012 0.002 HIS j 55 PHE 0.043 0.003 PHE V 211 TYR 0.033 0.002 TYR V 369 ARG 0.016 0.001 ARG O 218 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2133 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 641 poor density : 1492 time to evaluate : 7.304 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: 1 1 MET cc_start: 0.3933 (mtp) cc_final: 0.3320 (mtp) REVERT: 1 19 ARG cc_start: 0.7352 (mtp180) cc_final: 0.5714 (mpt180) REVERT: 1 100 ASN cc_start: 0.7742 (m-40) cc_final: 0.7289 (m110) REVERT: 2 3 MET cc_start: 0.1008 (tmm) cc_final: 0.0236 (tpt) REVERT: 2 78 LYS cc_start: 0.8495 (tppt) cc_final: 0.8264 (mmtt) REVERT: 2 115 ASP cc_start: 0.6562 (m-30) cc_final: 0.6316 (m-30) REVERT: 2 124 VAL cc_start: 0.8369 (t) cc_final: 0.8102 (t) REVERT: A 11 GLU cc_start: 0.8065 (OUTLIER) cc_final: 0.7807 (pm20) REVERT: A 28 ARG cc_start: 0.7356 (mmt180) cc_final: 0.5750 (tpt170) REVERT: B 11 GLU cc_start: 0.8016 (OUTLIER) cc_final: 0.7560 (pm20) REVERT: B 41 ILE cc_start: 0.7808 (OUTLIER) cc_final: 0.7363 (pt) REVERT: B 90 TYR cc_start: 0.7100 (m-10) cc_final: 0.6580 (m-10) REVERT: C 11 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7540 (pm20) REVERT: C 14 GLU cc_start: 0.7757 (mm-30) cc_final: 0.7551 (mt-10) REVERT: C 38 ASP cc_start: 0.8211 (m-30) cc_final: 0.7870 (m-30) REVERT: C 41 ILE cc_start: 0.7773 (OUTLIER) cc_final: 0.7339 (pt) REVERT: C 90 TYR cc_start: 0.7122 (m-10) cc_final: 0.6444 (m-10) REVERT: E 11 GLU cc_start: 0.8228 (OUTLIER) cc_final: 0.8018 (pm20) REVERT: E 14 GLU cc_start: 0.7768 (mm-30) cc_final: 0.7556 (mt-10) REVERT: E 41 ILE cc_start: 0.7735 (OUTLIER) cc_final: 0.7353 (pt) REVERT: F 28 ARG cc_start: 0.7391 (mmt180) cc_final: 0.5674 (tpt170) REVERT: F 41 ILE cc_start: 0.7732 (OUTLIER) cc_final: 0.7330 (pt) REVERT: G 48 ASP cc_start: 0.7216 (t0) cc_final: 0.7010 (t0) REVERT: G 137 ASP cc_start: 0.7983 (m-30) cc_final: 0.7586 (m-30) REVERT: H 33 ASP cc_start: 0.8459 (t70) cc_final: 0.8256 (t0) REVERT: H 134 MET cc_start: 0.8622 (mmt) cc_final: 0.8359 (mmt) REVERT: H 137 ASP cc_start: 0.8105 (m-30) cc_final: 0.7764 (m-30) REVERT: I 106 GLU cc_start: 0.6273 (OUTLIER) cc_final: 0.5580 (tt0) REVERT: I 137 ASP cc_start: 0.8128 (m-30) cc_final: 0.7798 (m-30) REVERT: J 71 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8792 (tm) REVERT: J 106 GLU cc_start: 0.6236 (OUTLIER) cc_final: 0.5857 (tp30) REVERT: J 137 ASP cc_start: 0.8170 (m-30) cc_final: 0.7826 (m-30) REVERT: K 71 LEU cc_start: 0.9044 (OUTLIER) cc_final: 0.8801 (tm) REVERT: K 106 GLU cc_start: 0.6253 (OUTLIER) cc_final: 0.5853 (tp30) REVERT: K 137 ASP cc_start: 0.8197 (m-30) cc_final: 0.7839 (m-30) REVERT: L 48 ASP cc_start: 0.7226 (t0) cc_final: 0.7016 (t0) REVERT: L 137 ASP cc_start: 0.7998 (m-30) cc_final: 0.7579 (m-30) REVERT: M 151 ASN cc_start: 0.7762 (m-40) cc_final: 0.6099 (p0) REVERT: M 207 TYR cc_start: 0.7574 (p90) cc_final: 0.7190 (p90) REVERT: M 327 LEU cc_start: 0.8382 (tp) cc_final: 0.7766 (pt) REVERT: N 207 TYR cc_start: 0.7716 (p90) cc_final: 0.7188 (p90) REVERT: N 253 ILE cc_start: 0.7732 (mt) cc_final: 0.7468 (mt) REVERT: N 259 LEU cc_start: 0.8420 (OUTLIER) cc_final: 0.7944 (tt) REVERT: N 293 LEU cc_start: 0.7920 (OUTLIER) cc_final: 0.7712 (tt) REVERT: N 327 LEU cc_start: 0.8295 (tp) cc_final: 0.7861 (pt) REVERT: N 382 MET cc_start: 0.8799 (ttp) cc_final: 0.8441 (ttt) REVERT: O 105 THR cc_start: 0.7689 (p) cc_final: 0.7277 (t) REVERT: O 151 ASN cc_start: 0.7682 (m-40) cc_final: 0.6245 (p0) REVERT: O 207 TYR cc_start: 0.8257 (p90) cc_final: 0.8030 (p90) REVERT: O 218 ARG cc_start: 0.5219 (OUTLIER) cc_final: 0.5015 (tpm170) REVERT: O 327 LEU cc_start: 0.8054 (tp) cc_final: 0.7815 (pt) REVERT: O 382 MET cc_start: 0.8641 (ttp) cc_final: 0.8205 (ttt) REVERT: P 151 ASN cc_start: 0.7469 (m-40) cc_final: 0.6180 (p0) REVERT: P 207 TYR cc_start: 0.7524 (p90) cc_final: 0.6746 (p90) REVERT: P 259 LEU cc_start: 0.7994 (OUTLIER) cc_final: 0.7676 (tt) REVERT: Q 105 THR cc_start: 0.7692 (p) cc_final: 0.7491 (t) REVERT: Q 207 TYR cc_start: 0.8251 (p90) cc_final: 0.7281 (p90) REVERT: Q 249 THR cc_start: 0.8444 (OUTLIER) cc_final: 0.8242 (m) REVERT: Q 257 GLU cc_start: 0.6932 (pm20) cc_final: 0.6578 (pm20) REVERT: Q 259 LEU cc_start: 0.8557 (OUTLIER) cc_final: 0.8082 (tt) REVERT: R 24 ARG cc_start: 0.7549 (pmt-80) cc_final: 0.6821 (mmm160) REVERT: R 87 TYR cc_start: 0.6316 (t80) cc_final: 0.5958 (t80) REVERT: R 105 THR cc_start: 0.7865 (p) cc_final: 0.7570 (t) REVERT: R 207 TYR cc_start: 0.8106 (p90) cc_final: 0.7882 (p90) REVERT: R 259 LEU cc_start: 0.8430 (OUTLIER) cc_final: 0.8193 (tt) REVERT: R 293 LEU cc_start: 0.7910 (OUTLIER) cc_final: 0.7703 (tt) REVERT: R 367 PHE cc_start: 0.7028 (m-10) cc_final: 0.6822 (m-80) REVERT: S 81 ILE cc_start: 0.6698 (OUTLIER) cc_final: 0.6195 (mt) REVERT: T 198 ARG cc_start: 0.6982 (OUTLIER) cc_final: 0.6740 (mmm160) REVERT: T 382 MET cc_start: 0.7329 (ttp) cc_final: 0.6950 (ptm) REVERT: U 82 ARG cc_start: 0.6558 (mtm-85) cc_final: 0.6136 (mtm-85) REVERT: U 180 HIS cc_start: 0.7064 (t-90) cc_final: 0.6828 (t-170) REVERT: U 187 LEU cc_start: 0.8862 (mt) cc_final: 0.8556 (mt) REVERT: U 382 MET cc_start: 0.7246 (ptm) cc_final: 0.5226 (mmt) REVERT: V 180 HIS cc_start: 0.7329 (t-90) cc_final: 0.6779 (t-90) REVERT: V 198 ARG cc_start: 0.6985 (OUTLIER) cc_final: 0.6570 (mmm160) REVERT: V 212 LYS cc_start: 0.5533 (mmmm) cc_final: 0.4892 (ptmt) REVERT: W 37 VAL cc_start: 0.4808 (OUTLIER) cc_final: 0.4516 (p) REVERT: W 180 HIS cc_start: 0.7222 (OUTLIER) cc_final: 0.6901 (t-90) REVERT: W 303 GLN cc_start: 0.7746 (tp40) cc_final: 0.7516 (mp10) REVERT: W 382 MET cc_start: 0.7314 (ttp) cc_final: 0.6661 (ttm) REVERT: X 6 TYR cc_start: 0.6237 (m-80) cc_final: 0.6008 (m-80) REVERT: X 23 ARG cc_start: 0.7356 (mmm160) cc_final: 0.6857 (mmm-85) REVERT: X 74 PHE cc_start: 0.7088 (m-80) cc_final: 0.6617 (m-80) REVERT: X 169 LYS cc_start: 0.5290 (OUTLIER) cc_final: 0.4999 (mtmt) REVERT: X 382 MET cc_start: 0.6639 (ttm) cc_final: 0.6406 (ttm) REVERT: Y 48 SER cc_start: 0.8369 (p) cc_final: 0.7787 (t) REVERT: Y 78 LYS cc_start: 0.9023 (tppt) cc_final: 0.8781 (tppt) REVERT: Y 101 GLU cc_start: 0.8194 (OUTLIER) cc_final: 0.7666 (tt0) REVERT: Y 129 ILE cc_start: 0.8432 (mt) cc_final: 0.8165 (mm) REVERT: Z 48 SER cc_start: 0.8111 (p) cc_final: 0.7627 (t) REVERT: Z 53 GLN cc_start: 0.8350 (OUTLIER) cc_final: 0.6819 (tm-30) REVERT: Z 56 ASP cc_start: 0.8039 (OUTLIER) cc_final: 0.7733 (m-30) REVERT: Z 101 GLU cc_start: 0.8180 (OUTLIER) cc_final: 0.7529 (tt0) REVERT: Z 116 ASP cc_start: 0.8083 (m-30) cc_final: 0.7807 (m-30) REVERT: a 52 LEU cc_start: 0.8273 (tt) cc_final: 0.7981 (tt) REVERT: a 77 ARG cc_start: 0.7976 (OUTLIER) cc_final: 0.7231 (ttm110) REVERT: a 79 ILE cc_start: 0.8464 (mp) cc_final: 0.8219 (tt) REVERT: b 45 GLN cc_start: 0.6193 (mt0) cc_final: 0.5901 (mt0) REVERT: b 52 LEU cc_start: 0.8013 (tp) cc_final: 0.7627 (mt) REVERT: b 83 LYS cc_start: 0.8568 (OUTLIER) cc_final: 0.8253 (tttp) REVERT: b 94 THR cc_start: 0.7500 (m) cc_final: 0.7043 (p) REVERT: c 17 PHE cc_start: 0.7023 (m-80) cc_final: 0.6674 (m-80) REVERT: c 77 ARG cc_start: 0.8067 (OUTLIER) cc_final: 0.7533 (mtm180) REVERT: c 79 ILE cc_start: 0.8437 (mp) cc_final: 0.8165 (tt) REVERT: c 93 ARG cc_start: 0.8695 (OUTLIER) cc_final: 0.8092 (ttt180) REVERT: c 117 PHE cc_start: 0.8266 (t80) cc_final: 0.7880 (t80) REVERT: c 123 LEU cc_start: 0.7580 (mt) cc_final: 0.7147 (mt) REVERT: d 52 LEU cc_start: 0.8283 (tp) cc_final: 0.8083 (tp) REVERT: d 94 THR cc_start: 0.7313 (m) cc_final: 0.6814 (p) REVERT: e 16 GLU cc_start: 0.6805 (pm20) cc_final: 0.5974 (tt0) REVERT: e 52 LEU cc_start: 0.8353 (tt) cc_final: 0.7965 (tt) REVERT: f 11 LYS cc_start: 0.8242 (mttt) cc_final: 0.7674 (mtmm) REVERT: f 35 MET cc_start: 0.5834 (mtt) cc_final: 0.5579 (mtt) REVERT: f 52 LEU cc_start: 0.7882 (tp) cc_final: 0.7654 (mt) REVERT: f 62 TYR cc_start: 0.6279 (OUTLIER) cc_final: 0.5391 (t80) REVERT: f 83 LYS cc_start: 0.8602 (ttmt) cc_final: 0.8318 (tttp) REVERT: g 79 ILE cc_start: 0.8436 (mp) cc_final: 0.8179 (tt) REVERT: h 11 LYS cc_start: 0.8006 (mttt) cc_final: 0.7495 (mppt) REVERT: h 31 GLU cc_start: 0.5882 (mm-30) cc_final: 0.5453 (tp30) REVERT: h 52 LEU cc_start: 0.8311 (tp) cc_final: 0.7823 (tp) REVERT: h 62 TYR cc_start: 0.6281 (OUTLIER) cc_final: 0.5356 (t80) REVERT: h 83 LYS cc_start: 0.8582 (OUTLIER) cc_final: 0.8267 (tttp) REVERT: h 94 THR cc_start: 0.7364 (m) cc_final: 0.6983 (p) REVERT: h 117 PHE cc_start: 0.7229 (t80) cc_final: 0.6706 (t80) REVERT: i 16 GLU cc_start: 0.7067 (tt0) cc_final: 0.6818 (pm20) REVERT: i 79 ILE cc_start: 0.8433 (mp) cc_final: 0.8156 (tt) REVERT: j 11 LYS cc_start: 0.8288 (mttt) cc_final: 0.7612 (mppt) REVERT: j 52 LEU cc_start: 0.8288 (tp) cc_final: 0.7963 (tp) REVERT: j 73 ASP cc_start: 0.6825 (OUTLIER) cc_final: 0.6465 (p0) REVERT: j 94 THR cc_start: 0.7367 (m) cc_final: 0.7027 (p) REVERT: k 52 LEU cc_start: 0.8219 (tt) cc_final: 0.7837 (tt) REVERT: k 55 HIS cc_start: 0.7765 (t-170) cc_final: 0.7523 (t70) REVERT: k 67 THR cc_start: 0.6840 (m) cc_final: 0.6592 (p) REVERT: k 79 ILE cc_start: 0.8335 (mp) cc_final: 0.8111 (tt) REVERT: k 108 TYR cc_start: 0.8159 (m-80) cc_final: 0.7825 (m-80) REVERT: l 11 LYS cc_start: 0.8298 (mttt) cc_final: 0.7683 (mppt) REVERT: l 45 GLN cc_start: 0.6162 (mt0) cc_final: 0.5625 (mp10) REVERT: l 52 LEU cc_start: 0.8103 (tp) cc_final: 0.7854 (mt) REVERT: l 83 LYS cc_start: 0.8596 (ttmt) cc_final: 0.8261 (tttp) REVERT: m 101 GLU cc_start: 0.8290 (OUTLIER) cc_final: 0.7521 (tt0) REVERT: n 28 ASP cc_start: 0.7620 (t0) cc_final: 0.7406 (p0) REVERT: n 78 LYS cc_start: 0.8884 (tppt) cc_final: 0.8670 (tppt) REVERT: n 101 GLU cc_start: 0.8140 (OUTLIER) cc_final: 0.7609 (tt0) REVERT: o 48 SER cc_start: 0.8169 (p) cc_final: 0.7688 (t) REVERT: o 53 GLN cc_start: 0.8382 (OUTLIER) cc_final: 0.6910 (tm-30) REVERT: o 101 GLU cc_start: 0.8174 (OUTLIER) cc_final: 0.7548 (tt0) REVERT: o 116 ASP cc_start: 0.8109 (m-30) cc_final: 0.7823 (m-30) REVERT: p 53 GLN cc_start: 0.8497 (OUTLIER) cc_final: 0.8151 (tp40) REVERT: p 101 GLU cc_start: 0.8285 (OUTLIER) cc_final: 0.7515 (tt0) REVERT: p 129 ILE cc_start: 0.8329 (mt) cc_final: 0.8090 (mm) REVERT: q 16 ASP cc_start: 0.8212 (t0) cc_final: 0.7964 (t0) REVERT: q 18 ARG cc_start: 0.7954 (mtm-85) cc_final: 0.7562 (mtp180) REVERT: q 101 GLU cc_start: 0.7932 (OUTLIER) cc_final: 0.7338 (tt0) REVERT: r 18 ARG cc_start: 0.8132 (mtm-85) cc_final: 0.7731 (mtp85) REVERT: r 101 GLU cc_start: 0.8143 (OUTLIER) cc_final: 0.7441 (tt0) REVERT: s 8 MET cc_start: 0.8579 (tpt) cc_final: 0.8245 (tpt) REVERT: s 101 GLU cc_start: 0.8078 (OUTLIER) cc_final: 0.7612 (tt0) REVERT: t 16 ASP cc_start: 0.8144 (t0) cc_final: 0.7880 (t0) REVERT: t 101 GLU cc_start: 0.8041 (OUTLIER) cc_final: 0.7573 (tt0) REVERT: u 18 ARG cc_start: 0.8225 (mtm-85) cc_final: 0.7750 (mtp85) REVERT: u 27 ASP cc_start: 0.8074 (OUTLIER) cc_final: 0.7271 (t0) REVERT: u 101 GLU cc_start: 0.8033 (OUTLIER) cc_final: 0.7310 (tt0) REVERT: v 18 ARG cc_start: 0.8168 (mtm-85) cc_final: 0.7869 (mtp85) REVERT: v 101 GLU cc_start: 0.8083 (OUTLIER) cc_final: 0.7670 (tm-30) REVERT: w 1 MET cc_start: 0.3061 (mtp) cc_final: 0.2428 (mtp) REVERT: w 78 LYS cc_start: 0.8551 (tppt) cc_final: 0.8277 (mmtt) REVERT: w 115 ASP cc_start: 0.7581 (m-30) cc_final: 0.7276 (m-30) REVERT: x 3 MET cc_start: 0.1388 (tmm) cc_final: 0.0928 (tpt) REVERT: y 41 MET cc_start: 0.8174 (tpp) cc_final: 0.7745 (tpp) REVERT: y 78 LYS cc_start: 0.8580 (tppt) cc_final: 0.8266 (mmtt) REVERT: y 100 ASN cc_start: 0.7647 (m110) cc_final: 0.7348 (m110) REVERT: y 116 ASP cc_start: 0.7152 (m-30) cc_final: 0.6807 (m-30) REVERT: z 78 LYS cc_start: 0.8466 (tppt) cc_final: 0.8152 (mmtt) outliers start: 641 outliers final: 438 residues processed: 1957 average time/residue: 0.7114 time to fit residues: 2424.9107 Evaluate side-chains 1862 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 490 poor density : 1372 time to evaluate : 6.880 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 8 MET Chi-restraints excluded: chain 1 residue 28 ASP Chi-restraints excluded: chain 1 residue 31 THR Chi-restraints excluded: chain 1 residue 63 ILE Chi-restraints excluded: chain 1 residue 88 VAL Chi-restraints excluded: chain 1 residue 93 ASP Chi-restraints excluded: chain 1 residue 137 THR Chi-restraints excluded: chain 2 residue 8 MET Chi-restraints excluded: chain 2 residue 31 THR Chi-restraints excluded: chain 2 residue 38 VAL Chi-restraints excluded: chain 2 residue 88 VAL Chi-restraints excluded: chain 2 residue 93 ASP Chi-restraints excluded: chain 2 residue 100 ASN Chi-restraints excluded: chain 2 residue 137 THR Chi-restraints excluded: chain A residue 11 GLU Chi-restraints excluded: chain A residue 16 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain B residue 11 GLU Chi-restraints excluded: chain B residue 39 THR Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 76 GLU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 98 ASP Chi-restraints excluded: chain C residue 11 GLU Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 41 ILE Chi-restraints excluded: chain C residue 73 GLU Chi-restraints excluded: chain C residue 76 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 16 THR Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 65 THR Chi-restraints excluded: chain D residue 76 GLU Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 11 GLU Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 41 ILE Chi-restraints excluded: chain E residue 76 GLU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 16 THR Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 41 ILE Chi-restraints excluded: chain F residue 73 GLU Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 50 ASP Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 103 VAL Chi-restraints excluded: chain G residue 113 ILE Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 142 ASP Chi-restraints excluded: chain G residue 146 GLN Chi-restraints excluded: chain H residue 8 THR Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain I residue 8 THR Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 103 VAL Chi-restraints excluded: chain I residue 106 GLU Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 103 VAL Chi-restraints excluded: chain J residue 106 GLU Chi-restraints excluded: chain J residue 113 ILE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 71 LEU Chi-restraints excluded: chain K residue 103 VAL Chi-restraints excluded: chain K residue 106 GLU Chi-restraints excluded: chain K residue 113 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain L residue 50 ASP Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 103 VAL Chi-restraints excluded: chain L residue 113 ILE Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain L residue 142 ASP Chi-restraints excluded: chain L residue 146 GLN Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 23 ARG Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 122 LEU Chi-restraints excluded: chain M residue 126 LEU Chi-restraints excluded: chain M residue 161 THR Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 171 THR Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 226 VAL Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain M residue 310 SER Chi-restraints excluded: chain M residue 381 THR Chi-restraints excluded: chain M residue 382 MET Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 22 THR Chi-restraints excluded: chain N residue 122 LEU Chi-restraints excluded: chain N residue 126 LEU Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 171 THR Chi-restraints excluded: chain N residue 187 LEU Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 249 THR Chi-restraints excluded: chain N residue 259 LEU Chi-restraints excluded: chain N residue 293 LEU Chi-restraints excluded: chain N residue 332 LEU Chi-restraints excluded: chain N residue 341 THR Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 23 ARG Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 126 LEU Chi-restraints excluded: chain O residue 161 THR Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 171 THR Chi-restraints excluded: chain O residue 195 MET Chi-restraints excluded: chain O residue 202 ASP Chi-restraints excluded: chain O residue 208 THR Chi-restraints excluded: chain O residue 218 ARG Chi-restraints excluded: chain O residue 259 LEU Chi-restraints excluded: chain O residue 301 THR Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 33 THR Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 163 VAL Chi-restraints excluded: chain P residue 171 THR Chi-restraints excluded: chain P residue 208 THR Chi-restraints excluded: chain P residue 226 VAL Chi-restraints excluded: chain P residue 253 ILE Chi-restraints excluded: chain P residue 259 LEU Chi-restraints excluded: chain P residue 346 SER Chi-restraints excluded: chain P residue 350 ILE Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 126 LEU Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 171 THR Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 249 THR Chi-restraints excluded: chain Q residue 253 ILE Chi-restraints excluded: chain Q residue 259 LEU Chi-restraints excluded: chain Q residue 272 ASP Chi-restraints excluded: chain Q residue 284 THR Chi-restraints excluded: chain Q residue 341 THR Chi-restraints excluded: chain Q residue 346 SER Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 33 THR Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 126 LEU Chi-restraints excluded: chain R residue 145 ILE Chi-restraints excluded: chain R residue 161 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 171 THR Chi-restraints excluded: chain R residue 208 THR Chi-restraints excluded: chain R residue 226 VAL Chi-restraints excluded: chain R residue 227 VAL Chi-restraints excluded: chain R residue 249 THR Chi-restraints excluded: chain R residue 251 ILE Chi-restraints excluded: chain R residue 259 LEU Chi-restraints excluded: chain R residue 293 LEU Chi-restraints excluded: chain R residue 341 THR Chi-restraints excluded: chain R residue 381 THR Chi-restraints excluded: chain R residue 382 MET Chi-restraints excluded: chain S residue 10 THR Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 31 ILE Chi-restraints excluded: chain S residue 33 THR Chi-restraints excluded: chain S residue 50 TYR Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 85 VAL Chi-restraints excluded: chain S residue 123 ASP Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 201 ASP Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 251 ILE Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 265 LEU Chi-restraints excluded: chain S residue 266 THR Chi-restraints excluded: chain S residue 342 ILE Chi-restraints excluded: chain S residue 369 TYR Chi-restraints excluded: chain T residue 33 THR Chi-restraints excluded: chain T residue 57 GLU Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain T residue 123 ASP Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 198 ARG Chi-restraints excluded: chain T residue 201 ASP Chi-restraints excluded: chain T residue 226 VAL Chi-restraints excluded: chain T residue 230 ILE Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 266 THR Chi-restraints excluded: chain T residue 295 ASN Chi-restraints excluded: chain T residue 301 THR Chi-restraints excluded: chain T residue 333 THR Chi-restraints excluded: chain T residue 342 ILE Chi-restraints excluded: chain U residue 33 THR Chi-restraints excluded: chain U residue 57 GLU Chi-restraints excluded: chain U residue 81 ILE Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 120 ILE Chi-restraints excluded: chain U residue 123 ASP Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 195 MET Chi-restraints excluded: chain U residue 201 ASP Chi-restraints excluded: chain U residue 212 LYS Chi-restraints excluded: chain U residue 220 ILE Chi-restraints excluded: chain U residue 226 VAL Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 265 LEU Chi-restraints excluded: chain U residue 266 THR Chi-restraints excluded: chain U residue 333 THR Chi-restraints excluded: chain U residue 342 ILE Chi-restraints excluded: chain U residue 343 THR Chi-restraints excluded: chain U residue 375 TYR Chi-restraints excluded: chain V residue 31 ILE Chi-restraints excluded: chain V residue 33 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 123 ASP Chi-restraints excluded: chain V residue 198 ARG Chi-restraints excluded: chain V residue 201 ASP Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 234 VAL Chi-restraints excluded: chain V residue 295 ASN Chi-restraints excluded: chain V residue 301 THR Chi-restraints excluded: chain V residue 365 VAL Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 37 VAL Chi-restraints excluded: chain W residue 50 TYR Chi-restraints excluded: chain W residue 81 ILE Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 123 ASP Chi-restraints excluded: chain W residue 137 GLU Chi-restraints excluded: chain W residue 157 ASP Chi-restraints excluded: chain W residue 180 HIS Chi-restraints excluded: chain W residue 201 ASP Chi-restraints excluded: chain W residue 208 THR Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 226 VAL Chi-restraints excluded: chain W residue 234 VAL Chi-restraints excluded: chain W residue 251 ILE Chi-restraints excluded: chain W residue 260 VAL Chi-restraints excluded: chain W residue 333 THR Chi-restraints excluded: chain W residue 342 ILE Chi-restraints excluded: chain W residue 369 TYR Chi-restraints excluded: chain X residue 17 THR Chi-restraints excluded: chain X residue 33 THR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 85 VAL Chi-restraints excluded: chain X residue 110 ILE Chi-restraints excluded: chain X residue 123 ASP Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 169 LYS Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 226 VAL Chi-restraints excluded: chain X residue 234 VAL Chi-restraints excluded: chain X residue 251 ILE Chi-restraints excluded: chain X residue 260 VAL Chi-restraints excluded: chain X residue 265 LEU Chi-restraints excluded: chain X residue 266 THR Chi-restraints excluded: chain X residue 342 ILE Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 31 THR Chi-restraints excluded: chain Y residue 32 THR Chi-restraints excluded: chain Y residue 60 THR Chi-restraints excluded: chain Y residue 63 ILE Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 123 VAL Chi-restraints excluded: chain Y residue 133 GLU Chi-restraints excluded: chain Y residue 142 LEU Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 32 THR Chi-restraints excluded: chain Z residue 53 GLN Chi-restraints excluded: chain Z residue 56 ASP Chi-restraints excluded: chain Z residue 60 THR Chi-restraints excluded: chain Z residue 101 GLU Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain a residue 62 TYR Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 77 ARG Chi-restraints excluded: chain a residue 81 SER Chi-restraints excluded: chain a residue 88 SER Chi-restraints excluded: chain a residue 93 ARG Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 9 ASP Chi-restraints excluded: chain b residue 20 VAL Chi-restraints excluded: chain b residue 62 TYR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 83 LYS Chi-restraints excluded: chain b residue 88 SER Chi-restraints excluded: chain c residue 62 TYR Chi-restraints excluded: chain c residue 77 ARG Chi-restraints excluded: chain c residue 81 SER Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 89 THR Chi-restraints excluded: chain c residue 93 ARG Chi-restraints excluded: chain c residue 110 SER Chi-restraints excluded: chain d residue 4 ILE Chi-restraints excluded: chain d residue 9 ASP Chi-restraints excluded: chain d residue 62 TYR Chi-restraints excluded: chain d residue 73 ASP Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain d residue 88 SER Chi-restraints excluded: chain e residue 50 LEU Chi-restraints excluded: chain e residue 62 TYR Chi-restraints excluded: chain e residue 81 SER Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 128 VAL Chi-restraints excluded: chain f residue 4 ILE Chi-restraints excluded: chain f residue 20 VAL Chi-restraints excluded: chain f residue 36 VAL Chi-restraints excluded: chain f residue 62 TYR Chi-restraints excluded: chain f residue 80 LEU Chi-restraints excluded: chain f residue 88 SER Chi-restraints excluded: chain f residue 109 SER Chi-restraints excluded: chain g residue 49 VAL Chi-restraints excluded: chain g residue 62 TYR Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 83 LYS Chi-restraints excluded: chain g residue 88 SER Chi-restraints excluded: chain g residue 89 THR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 9 ASP Chi-restraints excluded: chain h residue 20 VAL Chi-restraints excluded: chain h residue 25 VAL Chi-restraints excluded: chain h residue 62 TYR Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 83 LYS Chi-restraints excluded: chain h residue 88 SER Chi-restraints excluded: chain i residue 62 TYR Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 88 SER Chi-restraints excluded: chain i residue 89 THR Chi-restraints excluded: chain j residue 4 ILE Chi-restraints excluded: chain j residue 20 VAL Chi-restraints excluded: chain j residue 25 VAL Chi-restraints excluded: chain j residue 62 TYR Chi-restraints excluded: chain j residue 73 ASP Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain j residue 88 SER Chi-restraints excluded: chain k residue 49 VAL Chi-restraints excluded: chain k residue 50 LEU Chi-restraints excluded: chain k residue 62 TYR Chi-restraints excluded: chain k residue 81 SER Chi-restraints excluded: chain k residue 88 SER Chi-restraints excluded: chain k residue 89 THR Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain l residue 9 ASP Chi-restraints excluded: chain l residue 12 THR Chi-restraints excluded: chain l residue 20 VAL Chi-restraints excluded: chain l residue 32 VAL Chi-restraints excluded: chain l residue 62 TYR Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 88 SER Chi-restraints excluded: chain l residue 109 SER Chi-restraints excluded: chain m residue 31 THR Chi-restraints excluded: chain m residue 32 THR Chi-restraints excluded: chain m residue 33 SER Chi-restraints excluded: chain m residue 60 THR Chi-restraints excluded: chain m residue 101 GLU Chi-restraints excluded: chain m residue 123 VAL Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 32 THR Chi-restraints excluded: chain n residue 54 THR Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 97 SER Chi-restraints excluded: chain n residue 101 GLU Chi-restraints excluded: chain n residue 123 VAL Chi-restraints excluded: chain n residue 133 GLU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 32 THR Chi-restraints excluded: chain o residue 53 GLN Chi-restraints excluded: chain o residue 60 THR Chi-restraints excluded: chain o residue 101 GLU Chi-restraints excluded: chain o residue 123 VAL Chi-restraints excluded: chain p residue 31 THR Chi-restraints excluded: chain p residue 32 THR Chi-restraints excluded: chain p residue 53 GLN Chi-restraints excluded: chain p residue 60 THR Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 123 VAL Chi-restraints excluded: chain q residue 21 ILE Chi-restraints excluded: chain q residue 27 ASP Chi-restraints excluded: chain q residue 31 THR Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 93 ASP Chi-restraints excluded: chain q residue 101 GLU Chi-restraints excluded: chain q residue 123 VAL Chi-restraints excluded: chain q residue 137 THR Chi-restraints excluded: chain r residue 21 ILE Chi-restraints excluded: chain r residue 31 THR Chi-restraints excluded: chain r residue 40 THR Chi-restraints excluded: chain r residue 63 ILE Chi-restraints excluded: chain r residue 71 THR Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 123 VAL Chi-restraints excluded: chain r residue 137 THR Chi-restraints excluded: chain s residue 21 ILE Chi-restraints excluded: chain s residue 31 THR Chi-restraints excluded: chain s residue 93 ASP Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 101 GLU Chi-restraints excluded: chain s residue 123 VAL Chi-restraints excluded: chain s residue 137 THR Chi-restraints excluded: chain s residue 141 LEU Chi-restraints excluded: chain t residue 21 ILE Chi-restraints excluded: chain t residue 31 THR Chi-restraints excluded: chain t residue 40 THR Chi-restraints excluded: chain t residue 63 ILE Chi-restraints excluded: chain t residue 71 THR Chi-restraints excluded: chain t residue 93 ASP Chi-restraints excluded: chain t residue 101 GLU Chi-restraints excluded: chain t residue 117 SER Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 137 THR Chi-restraints excluded: chain u residue 21 ILE Chi-restraints excluded: chain u residue 27 ASP Chi-restraints excluded: chain u residue 31 THR Chi-restraints excluded: chain u residue 63 ILE Chi-restraints excluded: chain u residue 71 THR Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 101 GLU Chi-restraints excluded: chain u residue 117 SER Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain u residue 137 THR Chi-restraints excluded: chain v residue 31 THR Chi-restraints excluded: chain v residue 40 THR Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 101 GLU Chi-restraints excluded: chain v residue 123 VAL Chi-restraints excluded: chain v residue 137 THR Chi-restraints excluded: chain w residue 31 THR Chi-restraints excluded: chain w residue 37 ASP Chi-restraints excluded: chain w residue 38 VAL Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 93 ASP Chi-restraints excluded: chain w residue 137 THR Chi-restraints excluded: chain w residue 138 ILE Chi-restraints excluded: chain x residue 8 MET Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 31 THR Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 93 ASP Chi-restraints excluded: chain x residue 95 ILE Chi-restraints excluded: chain x residue 137 THR Chi-restraints excluded: chain y residue 8 MET Chi-restraints excluded: chain y residue 31 THR Chi-restraints excluded: chain y residue 37 ASP Chi-restraints excluded: chain y residue 38 VAL Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 111 GLN Chi-restraints excluded: chain y residue 124 VAL Chi-restraints excluded: chain y residue 137 THR Chi-restraints excluded: chain z residue 31 THR Chi-restraints excluded: chain z residue 37 ASP Chi-restraints excluded: chain z residue 38 VAL Chi-restraints excluded: chain z residue 93 ASP Chi-restraints excluded: chain z residue 112 LYS Chi-restraints excluded: chain z residue 137 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1020 random chunks: chunk 916 optimal weight: 9.9990 chunk 697 optimal weight: 7.9990 chunk 481 optimal weight: 7.9990 chunk 102 optimal weight: 3.9990 chunk 442 optimal weight: 3.9990 chunk 623 optimal weight: 2.9990 chunk 931 optimal weight: 7.9990 chunk 985 optimal weight: 3.9990 chunk 486 optimal weight: 5.9990 chunk 882 optimal weight: 8.9990 chunk 265 optimal weight: 10.0000 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 14 GLN L 36 GLN ** M 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 307 GLN O 168 HIS ** O 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 307 GLN Q 307 GLN S 180 HIS S 245 HIS ** W 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 180 HIS X 29 GLN a 124 ASN c 124 ASN ** d 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 45 GLN e 124 ASN g 124 ASN i 124 ASN ** j 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 55 HIS q 68 ASN t 68 ASN v 100 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7503 moved from start: 0.3969 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 80310 Z= 0.269 Angle : 0.668 13.322 109356 Z= 0.343 Chirality : 0.047 0.169 12528 Planarity : 0.005 0.079 14310 Dihedral : 7.958 59.567 11427 Min Nonbonded Distance : 2.437 Molprobity Statistics. All-atom Clashscore : 10.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.36 % Favored : 91.64 % Rotamer: Outliers : 6.81 % Allowed : 19.31 % Favored : 73.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: -2.34 (0.08), residues: 10188 helix: -0.52 (0.11), residues: 2160 sheet: -0.04 (0.12), residues: 1884 loop : -2.60 (0.07), residues: 6144 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 36 HIS 0.018 0.001 HIS W 180 PHE 0.036 0.002 PHE N 211 TYR 0.040 0.002 TYR W 87 ARG 0.007 0.000 ARG m 73 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1995 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 567 poor density : 1428 time to evaluate : 6.859 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 1 MET cc_start: 0.4008 (mtp) cc_final: 0.3391 (mtp) REVERT: 1 100 ASN cc_start: 0.7584 (m-40) cc_final: 0.7204 (m110) REVERT: 2 3 MET cc_start: 0.0836 (tmm) cc_final: 0.0296 (tpt) REVERT: 2 78 LYS cc_start: 0.8517 (tppt) cc_final: 0.8228 (mmtt) REVERT: 2 90 PHE cc_start: 0.8337 (p90) cc_final: 0.8081 (p90) REVERT: 2 100 ASN cc_start: 0.7721 (OUTLIER) cc_final: 0.7338 (t0) REVERT: 2 124 VAL cc_start: 0.7984 (t) cc_final: 0.7684 (p) REVERT: A 28 ARG cc_start: 0.7349 (mmt180) cc_final: 0.5712 (tpt170) REVERT: B 11 GLU cc_start: 0.8032 (OUTLIER) cc_final: 0.7558 (pm20) REVERT: B 41 ILE cc_start: 0.7681 (OUTLIER) cc_final: 0.7247 (pt) REVERT: B 90 TYR cc_start: 0.7015 (m-10) cc_final: 0.6655 (m-10) REVERT: C 11 GLU cc_start: 0.8027 (OUTLIER) cc_final: 0.7468 (pm20) REVERT: C 41 ILE cc_start: 0.7685 (OUTLIER) cc_final: 0.7271 (pt) REVERT: C 90 TYR cc_start: 0.6989 (m-10) cc_final: 0.6633 (m-10) REVERT: C 98 ASP cc_start: 0.6725 (m-30) cc_final: 0.6374 (t0) REVERT: E 41 ILE cc_start: 0.7702 (OUTLIER) cc_final: 0.7392 (pt) REVERT: E 98 ASP cc_start: 0.6935 (m-30) cc_final: 0.6357 (t70) REVERT: F 28 ARG cc_start: 0.7361 (mmt180) cc_final: 0.5638 (tpt170) REVERT: F 41 ILE cc_start: 0.7737 (OUTLIER) cc_final: 0.7269 (pt) REVERT: G 48 ASP cc_start: 0.7026 (t0) cc_final: 0.6796 (t0) REVERT: G 137 ASP cc_start: 0.7983 (m-30) cc_final: 0.7550 (m-30) REVERT: H 48 ASP cc_start: 0.7225 (t0) cc_final: 0.7002 (t0) REVERT: H 113 ILE cc_start: 0.8720 (OUTLIER) cc_final: 0.8247 (pt) REVERT: H 137 ASP cc_start: 0.8077 (m-30) cc_final: 0.7750 (m-30) REVERT: I 48 ASP cc_start: 0.7263 (t0) cc_final: 0.7024 (t0) REVERT: I 106 GLU cc_start: 0.6187 (OUTLIER) cc_final: 0.5640 (tt0) REVERT: I 113 ILE cc_start: 0.8709 (OUTLIER) cc_final: 0.8242 (pt) REVERT: I 137 ASP cc_start: 0.8081 (m-30) cc_final: 0.7752 (m-30) REVERT: J 106 GLU cc_start: 0.6204 (OUTLIER) cc_final: 0.5851 (tp30) REVERT: J 137 ASP cc_start: 0.8108 (m-30) cc_final: 0.7784 (m-30) REVERT: K 106 GLU cc_start: 0.6195 (OUTLIER) cc_final: 0.5868 (tp30) REVERT: K 137 ASP cc_start: 0.8181 (m-30) cc_final: 0.7852 (m-30) REVERT: L 48 ASP cc_start: 0.7018 (t0) cc_final: 0.6796 (t0) REVERT: L 137 ASP cc_start: 0.7980 (m-30) cc_final: 0.7557 (m-30) REVERT: M 23 ARG cc_start: 0.7854 (OUTLIER) cc_final: 0.7615 (tpt-90) REVERT: M 207 TYR cc_start: 0.7288 (p90) cc_final: 0.6823 (p90) REVERT: N 105 THR cc_start: 0.7885 (p) cc_final: 0.7504 (t) REVERT: N 122 LEU cc_start: 0.7390 (OUTLIER) cc_final: 0.7104 (pp) REVERT: N 207 TYR cc_start: 0.7339 (p90) cc_final: 0.6753 (p90) REVERT: N 259 LEU cc_start: 0.8413 (OUTLIER) cc_final: 0.7904 (tt) REVERT: N 327 LEU cc_start: 0.8145 (tp) cc_final: 0.7874 (pt) REVERT: N 382 MET cc_start: 0.8610 (ttp) cc_final: 0.8258 (ttt) REVERT: O 105 THR cc_start: 0.7702 (p) cc_final: 0.7286 (t) REVERT: O 151 ASN cc_start: 0.7543 (m-40) cc_final: 0.6131 (p0) REVERT: O 382 MET cc_start: 0.8349 (ttp) cc_final: 0.7971 (ttt) REVERT: P 151 ASN cc_start: 0.7313 (m-40) cc_final: 0.6234 (p0) REVERT: P 207 TYR cc_start: 0.7224 (p90) cc_final: 0.6511 (p90) REVERT: P 259 LEU cc_start: 0.7965 (OUTLIER) cc_final: 0.7614 (tt) REVERT: Q 105 THR cc_start: 0.7638 (p) cc_final: 0.7383 (t) REVERT: Q 207 TYR cc_start: 0.7914 (p90) cc_final: 0.7103 (p90) REVERT: Q 257 GLU cc_start: 0.6891 (pm20) cc_final: 0.6544 (pm20) REVERT: Q 259 LEU cc_start: 0.8570 (OUTLIER) cc_final: 0.8109 (tt) REVERT: R 24 ARG cc_start: 0.7447 (pmt-80) cc_final: 0.6804 (mmm160) REVERT: R 105 THR cc_start: 0.7852 (p) cc_final: 0.7553 (t) REVERT: R 259 LEU cc_start: 0.8380 (OUTLIER) cc_final: 0.8179 (tt) REVERT: S 81 ILE cc_start: 0.6520 (OUTLIER) cc_final: 0.5987 (mt) REVERT: T 180 HIS cc_start: 0.7179 (t-90) cc_final: 0.6873 (t-90) REVERT: T 198 ARG cc_start: 0.6862 (OUTLIER) cc_final: 0.6585 (mmm160) REVERT: T 205 SER cc_start: 0.7758 (p) cc_final: 0.7556 (p) REVERT: T 382 MET cc_start: 0.7282 (ttp) cc_final: 0.7015 (ptm) REVERT: U 82 ARG cc_start: 0.6530 (mtm-85) cc_final: 0.5967 (mtp-110) REVERT: U 187 LEU cc_start: 0.8846 (mt) cc_final: 0.8535 (mt) REVERT: U 301 THR cc_start: 0.8640 (OUTLIER) cc_final: 0.8436 (m) REVERT: U 382 MET cc_start: 0.7225 (ptm) cc_final: 0.5260 (mmt) REVERT: V 24 ARG cc_start: 0.6391 (mmm-85) cc_final: 0.6115 (mmm-85) REVERT: V 83 LEU cc_start: 0.7094 (tp) cc_final: 0.6811 (tp) REVERT: V 180 HIS cc_start: 0.7190 (t-90) cc_final: 0.6745 (t-90) REVERT: V 198 ARG cc_start: 0.6977 (OUTLIER) cc_final: 0.6532 (mmm160) REVERT: V 212 LYS cc_start: 0.5149 (mmmm) cc_final: 0.4614 (ptmt) REVERT: W 382 MET cc_start: 0.7464 (ttp) cc_final: 0.6500 (ttm) REVERT: X 180 HIS cc_start: 0.6494 (t-90) cc_final: 0.6129 (t-90) REVERT: X 382 MET cc_start: 0.6551 (ttm) cc_final: 0.6208 (ttm) REVERT: Y 48 SER cc_start: 0.8404 (p) cc_final: 0.7810 (t) REVERT: Y 101 GLU cc_start: 0.8110 (OUTLIER) cc_final: 0.7623 (tt0) REVERT: Y 129 ILE cc_start: 0.8331 (mt) cc_final: 0.8062 (mm) REVERT: Z 48 SER cc_start: 0.8177 (p) cc_final: 0.7683 (t) REVERT: Z 53 GLN cc_start: 0.8271 (OUTLIER) cc_final: 0.6757 (tm-30) REVERT: Z 101 GLU cc_start: 0.8195 (OUTLIER) cc_final: 0.7656 (tt0) REVERT: Z 116 ASP cc_start: 0.7961 (m-30) cc_final: 0.7671 (m-30) REVERT: a 35 MET cc_start: 0.5080 (mmt) cc_final: 0.4767 (mmt) REVERT: a 52 LEU cc_start: 0.8165 (tt) cc_final: 0.7789 (tt) REVERT: b 45 GLN cc_start: 0.6043 (mt0) cc_final: 0.5728 (mt0) REVERT: b 52 LEU cc_start: 0.7995 (tp) cc_final: 0.7636 (mt) REVERT: b 83 LYS cc_start: 0.8472 (ttmt) cc_final: 0.8120 (tttp) REVERT: b 94 THR cc_start: 0.7519 (m) cc_final: 0.7054 (p) REVERT: c 17 PHE cc_start: 0.6976 (m-80) cc_final: 0.6685 (m-80) REVERT: c 77 ARG cc_start: 0.8078 (OUTLIER) cc_final: 0.7484 (mtm180) REVERT: c 79 ILE cc_start: 0.8390 (mp) cc_final: 0.8190 (tt) REVERT: c 123 LEU cc_start: 0.7661 (mt) cc_final: 0.7319 (mt) REVERT: d 52 LEU cc_start: 0.8272 (tp) cc_final: 0.8049 (mt) REVERT: d 94 THR cc_start: 0.7287 (m) cc_final: 0.6797 (p) REVERT: e 35 MET cc_start: 0.4348 (mtm) cc_final: 0.4133 (mtm) REVERT: f 11 LYS cc_start: 0.8194 (mttt) cc_final: 0.7603 (mtmm) REVERT: f 45 GLN cc_start: 0.5660 (mt0) cc_final: 0.5067 (mp10) REVERT: f 62 TYR cc_start: 0.6020 (OUTLIER) cc_final: 0.5234 (t80) REVERT: f 83 LYS cc_start: 0.8530 (ttmt) cc_final: 0.8240 (tttp) REVERT: g 49 VAL cc_start: 0.8173 (t) cc_final: 0.7883 (p) REVERT: g 77 ARG cc_start: 0.7935 (OUTLIER) cc_final: 0.7330 (mtm110) REVERT: g 79 ILE cc_start: 0.8430 (mp) cc_final: 0.8187 (tt) REVERT: h 11 LYS cc_start: 0.7997 (mttt) cc_final: 0.7450 (mppt) REVERT: h 31 GLU cc_start: 0.5748 (mm-30) cc_final: 0.5480 (tp30) REVERT: h 45 GLN cc_start: 0.5760 (mt0) cc_final: 0.5509 (mt0) REVERT: h 62 TYR cc_start: 0.6149 (OUTLIER) cc_final: 0.5219 (t80) REVERT: h 83 LYS cc_start: 0.8562 (ttmt) cc_final: 0.8198 (tttp) REVERT: h 94 THR cc_start: 0.7364 (m) cc_final: 0.7014 (p) REVERT: i 52 LEU cc_start: 0.8016 (tt) cc_final: 0.7782 (tt) REVERT: i 55 HIS cc_start: 0.7675 (t-170) cc_final: 0.7429 (t70) REVERT: i 77 ARG cc_start: 0.8125 (OUTLIER) cc_final: 0.7398 (mtm180) REVERT: i 79 ILE cc_start: 0.8388 (mp) cc_final: 0.8184 (tt) REVERT: i 117 PHE cc_start: 0.8311 (t80) cc_final: 0.7757 (t80) REVERT: j 11 LYS cc_start: 0.8340 (mttt) cc_final: 0.7603 (mppt) REVERT: j 52 LEU cc_start: 0.8068 (tp) cc_final: 0.7757 (mt) REVERT: j 73 ASP cc_start: 0.6497 (OUTLIER) cc_final: 0.5900 (p0) REVERT: j 94 THR cc_start: 0.7347 (m) cc_final: 0.7019 (p) REVERT: k 52 LEU cc_start: 0.8181 (tt) cc_final: 0.7825 (tt) REVERT: k 55 HIS cc_start: 0.7711 (t-170) cc_final: 0.7509 (t70) REVERT: k 59 ARG cc_start: 0.7416 (tpm170) cc_final: 0.7199 (tpm170) REVERT: k 67 THR cc_start: 0.6836 (m) cc_final: 0.6580 (p) REVERT: k 79 ILE cc_start: 0.8342 (mp) cc_final: 0.8118 (tt) REVERT: l 11 LYS cc_start: 0.8274 (mttt) cc_final: 0.7712 (mtmm) REVERT: l 52 LEU cc_start: 0.8035 (tp) cc_final: 0.7749 (mt) REVERT: l 83 LYS cc_start: 0.8531 (ttmt) cc_final: 0.8198 (tttp) REVERT: m 101 GLU cc_start: 0.8265 (OUTLIER) cc_final: 0.7464 (tt0) REVERT: n 101 GLU cc_start: 0.8061 (OUTLIER) cc_final: 0.7614 (tt0) REVERT: o 48 SER cc_start: 0.8249 (p) cc_final: 0.7820 (t) REVERT: o 53 GLN cc_start: 0.8337 (OUTLIER) cc_final: 0.6902 (tm-30) REVERT: o 101 GLU cc_start: 0.8207 (OUTLIER) cc_final: 0.7673 (tt0) REVERT: p 53 GLN cc_start: 0.8442 (OUTLIER) cc_final: 0.8114 (tp40) REVERT: p 101 GLU cc_start: 0.8233 (OUTLIER) cc_final: 0.7480 (tt0) REVERT: p 129 ILE cc_start: 0.8255 (mt) cc_final: 0.8014 (mm) REVERT: q 16 ASP cc_start: 0.8208 (t0) cc_final: 0.7884 (t0) REVERT: q 18 ARG cc_start: 0.7984 (mtm-85) cc_final: 0.7605 (mtp180) REVERT: q 101 GLU cc_start: 0.7997 (OUTLIER) cc_final: 0.7381 (tt0) REVERT: r 18 ARG cc_start: 0.8150 (mtm-85) cc_final: 0.7695 (mtp85) REVERT: r 27 ASP cc_start: 0.8012 (OUTLIER) cc_final: 0.7317 (t0) REVERT: r 28 ASP cc_start: 0.7837 (t0) cc_final: 0.7616 (p0) REVERT: r 101 GLU cc_start: 0.8018 (OUTLIER) cc_final: 0.7356 (tt0) REVERT: s 101 GLU cc_start: 0.8050 (OUTLIER) cc_final: 0.7627 (tt0) REVERT: t 16 ASP cc_start: 0.8138 (t0) cc_final: 0.7875 (t0) REVERT: t 101 GLU cc_start: 0.8005 (OUTLIER) cc_final: 0.7498 (tt0) REVERT: u 18 ARG cc_start: 0.8193 (mtm-85) cc_final: 0.7635 (mtp85) REVERT: u 101 GLU cc_start: 0.7929 (OUTLIER) cc_final: 0.7266 (tt0) REVERT: u 124 VAL cc_start: 0.8473 (OUTLIER) cc_final: 0.8257 (p) REVERT: v 18 ARG cc_start: 0.8057 (mtm-85) cc_final: 0.7761 (mtp85) REVERT: v 101 GLU cc_start: 0.7994 (OUTLIER) cc_final: 0.7604 (tm-30) REVERT: w 1 MET cc_start: 0.3006 (mtp) cc_final: 0.2381 (mtp) REVERT: w 27 ASP cc_start: 0.7657 (m-30) cc_final: 0.7374 (m-30) REVERT: w 78 LYS cc_start: 0.8542 (tppt) cc_final: 0.8254 (mmtt) REVERT: x 3 MET cc_start: 0.1399 (tmm) cc_final: 0.1116 (tpt) REVERT: x 80 MET cc_start: 0.8752 (mmm) cc_final: 0.8351 (mmm) REVERT: y 41 MET cc_start: 0.8112 (tpp) cc_final: 0.7706 (tpp) REVERT: y 78 LYS cc_start: 0.8564 (tppt) cc_final: 0.8217 (mmtt) REVERT: y 100 ASN cc_start: 0.7556 (m110) cc_final: 0.7268 (m110) REVERT: z 78 LYS cc_start: 0.8507 (tppt) cc_final: 0.8271 (mmtt) outliers start: 567 outliers final: 429 residues processed: 1837 average time/residue: 0.7145 time to fit residues: 2283.8564 Evaluate side-chains 1833 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 474 poor density : 1359 time to evaluate : 6.856 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 8 MET Chi-restraints excluded: chain 1 residue 18 ARG Chi-restraints excluded: chain 1 residue 31 THR Chi-restraints excluded: chain 1 residue 63 ILE Chi-restraints excluded: chain 1 residue 88 VAL Chi-restraints excluded: chain 1 residue 93 ASP Chi-restraints excluded: chain 1 residue 137 THR Chi-restraints excluded: chain 2 residue 8 MET Chi-restraints excluded: chain 2 residue 31 THR Chi-restraints excluded: chain 2 residue 37 ASP Chi-restraints excluded: chain 2 residue 88 VAL Chi-restraints excluded: chain 2 residue 93 ASP Chi-restraints excluded: chain 2 residue 100 ASN Chi-restraints excluded: chain 2 residue 133 GLU Chi-restraints excluded: chain 2 residue 137 THR Chi-restraints excluded: chain A residue 16 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain B residue 11 GLU Chi-restraints excluded: chain B residue 39 THR Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 76 GLU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 11 GLU Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 41 ILE Chi-restraints excluded: chain C residue 73 GLU Chi-restraints excluded: chain C residue 76 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 76 GLU Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 41 ILE Chi-restraints excluded: chain E residue 76 GLU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 16 THR Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 41 ILE Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 103 VAL Chi-restraints excluded: chain G residue 113 ILE Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 142 ASP Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 72 VAL Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 113 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 72 VAL Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 103 VAL Chi-restraints excluded: chain I residue 106 GLU Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 103 VAL Chi-restraints excluded: chain J residue 106 GLU Chi-restraints excluded: chain J residue 113 ILE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 103 VAL Chi-restraints excluded: chain K residue 106 GLU Chi-restraints excluded: chain K residue 113 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 142 ASP Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain L residue 103 VAL Chi-restraints excluded: chain L residue 113 ILE Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain L residue 142 ASP Chi-restraints excluded: chain L residue 146 GLN Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 23 ARG Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 37 VAL Chi-restraints excluded: chain M residue 122 LEU Chi-restraints excluded: chain M residue 161 THR Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 187 LEU Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 226 VAL Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain M residue 310 SER Chi-restraints excluded: chain M residue 381 THR Chi-restraints excluded: chain M residue 382 MET Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 33 THR Chi-restraints excluded: chain N residue 122 LEU Chi-restraints excluded: chain N residue 126 LEU Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 249 THR Chi-restraints excluded: chain N residue 259 LEU Chi-restraints excluded: chain N residue 332 LEU Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 23 ARG Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 161 THR Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 164 ILE Chi-restraints excluded: chain O residue 257 GLU Chi-restraints excluded: chain O residue 301 THR Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 33 THR Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 126 LEU Chi-restraints excluded: chain P residue 163 VAL Chi-restraints excluded: chain P residue 208 THR Chi-restraints excluded: chain P residue 218 ARG Chi-restraints excluded: chain P residue 226 VAL Chi-restraints excluded: chain P residue 257 GLU Chi-restraints excluded: chain P residue 259 LEU Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 139 VAL Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 164 ILE Chi-restraints excluded: chain Q residue 208 THR Chi-restraints excluded: chain Q residue 224 SER Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 249 THR Chi-restraints excluded: chain Q residue 251 ILE Chi-restraints excluded: chain Q residue 253 ILE Chi-restraints excluded: chain Q residue 259 LEU Chi-restraints excluded: chain Q residue 272 ASP Chi-restraints excluded: chain Q residue 381 THR Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 33 THR Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 139 VAL Chi-restraints excluded: chain R residue 145 ILE Chi-restraints excluded: chain R residue 161 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 187 LEU Chi-restraints excluded: chain R residue 208 THR Chi-restraints excluded: chain R residue 226 VAL Chi-restraints excluded: chain R residue 227 VAL Chi-restraints excluded: chain R residue 249 THR Chi-restraints excluded: chain R residue 251 ILE Chi-restraints excluded: chain R residue 259 LEU Chi-restraints excluded: chain R residue 381 THR Chi-restraints excluded: chain S residue 10 THR Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 33 THR Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 85 VAL Chi-restraints excluded: chain S residue 123 ASP Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 195 MET Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 251 ILE Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 265 LEU Chi-restraints excluded: chain S residue 342 ILE Chi-restraints excluded: chain S residue 369 TYR Chi-restraints excluded: chain T residue 17 THR Chi-restraints excluded: chain T residue 33 THR Chi-restraints excluded: chain T residue 50 TYR Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain T residue 123 ASP Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 198 ARG Chi-restraints excluded: chain T residue 201 ASP Chi-restraints excluded: chain T residue 226 VAL Chi-restraints excluded: chain T residue 230 ILE Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 251 ILE Chi-restraints excluded: chain T residue 265 LEU Chi-restraints excluded: chain T residue 295 ASN Chi-restraints excluded: chain T residue 301 THR Chi-restraints excluded: chain T residue 333 THR Chi-restraints excluded: chain T residue 342 ILE Chi-restraints excluded: chain T residue 365 VAL Chi-restraints excluded: chain U residue 33 THR Chi-restraints excluded: chain U residue 81 ILE Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 123 ASP Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 201 ASP Chi-restraints excluded: chain U residue 208 THR Chi-restraints excluded: chain U residue 212 LYS Chi-restraints excluded: chain U residue 220 ILE Chi-restraints excluded: chain U residue 226 VAL Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 251 ILE Chi-restraints excluded: chain U residue 301 THR Chi-restraints excluded: chain U residue 333 THR Chi-restraints excluded: chain U residue 342 ILE Chi-restraints excluded: chain U residue 375 TYR Chi-restraints excluded: chain V residue 33 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 123 ASP Chi-restraints excluded: chain V residue 198 ARG Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 234 VAL Chi-restraints excluded: chain V residue 251 ILE Chi-restraints excluded: chain V residue 260 VAL Chi-restraints excluded: chain V residue 295 ASN Chi-restraints excluded: chain V residue 301 THR Chi-restraints excluded: chain V residue 365 VAL Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 81 ILE Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 120 ILE Chi-restraints excluded: chain W residue 123 ASP Chi-restraints excluded: chain W residue 137 GLU Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 195 MET Chi-restraints excluded: chain W residue 201 ASP Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 226 VAL Chi-restraints excluded: chain W residue 234 VAL Chi-restraints excluded: chain W residue 251 ILE Chi-restraints excluded: chain W residue 260 VAL Chi-restraints excluded: chain W residue 342 ILE Chi-restraints excluded: chain X residue 17 THR Chi-restraints excluded: chain X residue 24 ARG Chi-restraints excluded: chain X residue 33 THR Chi-restraints excluded: chain X residue 50 TYR Chi-restraints excluded: chain X residue 85 VAL Chi-restraints excluded: chain X residue 123 ASP Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 226 VAL Chi-restraints excluded: chain X residue 234 VAL Chi-restraints excluded: chain X residue 251 ILE Chi-restraints excluded: chain X residue 260 VAL Chi-restraints excluded: chain X residue 265 LEU Chi-restraints excluded: chain X residue 342 ILE Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 31 THR Chi-restraints excluded: chain Y residue 32 THR Chi-restraints excluded: chain Y residue 88 VAL Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 123 VAL Chi-restraints excluded: chain Y residue 142 LEU Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 32 THR Chi-restraints excluded: chain Z residue 53 GLN Chi-restraints excluded: chain Z residue 101 GLU Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain a residue 62 TYR Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 81 SER Chi-restraints excluded: chain a residue 83 LYS Chi-restraints excluded: chain a residue 88 SER Chi-restraints excluded: chain a residue 93 ARG Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 9 ASP Chi-restraints excluded: chain b residue 12 THR Chi-restraints excluded: chain b residue 62 TYR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 88 SER Chi-restraints excluded: chain b residue 111 THR Chi-restraints excluded: chain c residue 62 TYR Chi-restraints excluded: chain c residue 75 THR Chi-restraints excluded: chain c residue 77 ARG Chi-restraints excluded: chain c residue 80 LEU Chi-restraints excluded: chain c residue 81 SER Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 89 THR Chi-restraints excluded: chain c residue 128 VAL Chi-restraints excluded: chain d residue 4 ILE Chi-restraints excluded: chain d residue 9 ASP Chi-restraints excluded: chain d residue 62 TYR Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain d residue 88 SER Chi-restraints excluded: chain e residue 50 LEU Chi-restraints excluded: chain e residue 62 TYR Chi-restraints excluded: chain e residue 79 ILE Chi-restraints excluded: chain e residue 81 SER Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain f residue 4 ILE Chi-restraints excluded: chain f residue 9 ASP Chi-restraints excluded: chain f residue 36 VAL Chi-restraints excluded: chain f residue 62 TYR Chi-restraints excluded: chain f residue 80 LEU Chi-restraints excluded: chain f residue 88 SER Chi-restraints excluded: chain g residue 35 MET Chi-restraints excluded: chain g residue 50 LEU Chi-restraints excluded: chain g residue 62 TYR Chi-restraints excluded: chain g residue 77 ARG Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 83 LYS Chi-restraints excluded: chain g residue 88 SER Chi-restraints excluded: chain g residue 89 THR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 9 ASP Chi-restraints excluded: chain h residue 20 VAL Chi-restraints excluded: chain h residue 25 VAL Chi-restraints excluded: chain h residue 62 TYR Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 88 SER Chi-restraints excluded: chain i residue 49 VAL Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain i residue 62 TYR Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 77 ARG Chi-restraints excluded: chain i residue 81 SER Chi-restraints excluded: chain i residue 88 SER Chi-restraints excluded: chain i residue 89 THR Chi-restraints excluded: chain j residue 4 ILE Chi-restraints excluded: chain j residue 25 VAL Chi-restraints excluded: chain j residue 62 TYR Chi-restraints excluded: chain j residue 73 ASP Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain j residue 88 SER Chi-restraints excluded: chain k residue 49 VAL Chi-restraints excluded: chain k residue 50 LEU Chi-restraints excluded: chain k residue 62 TYR Chi-restraints excluded: chain k residue 81 SER Chi-restraints excluded: chain k residue 88 SER Chi-restraints excluded: chain k residue 89 THR Chi-restraints excluded: chain k residue 128 VAL Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain l residue 9 ASP Chi-restraints excluded: chain l residue 12 THR Chi-restraints excluded: chain l residue 32 VAL Chi-restraints excluded: chain l residue 62 TYR Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 88 SER Chi-restraints excluded: chain l residue 109 SER Chi-restraints excluded: chain m residue 31 THR Chi-restraints excluded: chain m residue 32 THR Chi-restraints excluded: chain m residue 33 SER Chi-restraints excluded: chain m residue 48 SER Chi-restraints excluded: chain m residue 101 GLU Chi-restraints excluded: chain m residue 123 VAL Chi-restraints excluded: chain m residue 126 GLU Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 32 THR Chi-restraints excluded: chain n residue 48 SER Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 97 SER Chi-restraints excluded: chain n residue 101 GLU Chi-restraints excluded: chain n residue 123 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 32 THR Chi-restraints excluded: chain o residue 53 GLN Chi-restraints excluded: chain o residue 101 GLU Chi-restraints excluded: chain o residue 123 VAL Chi-restraints excluded: chain p residue 31 THR Chi-restraints excluded: chain p residue 32 THR Chi-restraints excluded: chain p residue 48 SER Chi-restraints excluded: chain p residue 53 GLN Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 123 VAL Chi-restraints excluded: chain p residue 133 GLU Chi-restraints excluded: chain q residue 21 ILE Chi-restraints excluded: chain q residue 27 ASP Chi-restraints excluded: chain q residue 31 THR Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 93 ASP Chi-restraints excluded: chain q residue 101 GLU Chi-restraints excluded: chain q residue 117 SER Chi-restraints excluded: chain q residue 123 VAL Chi-restraints excluded: chain q residue 137 THR Chi-restraints excluded: chain r residue 21 ILE Chi-restraints excluded: chain r residue 27 ASP Chi-restraints excluded: chain r residue 31 THR Chi-restraints excluded: chain r residue 40 THR Chi-restraints excluded: chain r residue 63 ILE Chi-restraints excluded: chain r residue 71 THR Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 123 VAL Chi-restraints excluded: chain s residue 31 THR Chi-restraints excluded: chain s residue 40 THR Chi-restraints excluded: chain s residue 52 SER Chi-restraints excluded: chain s residue 93 ASP Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 101 GLU Chi-restraints excluded: chain s residue 123 VAL Chi-restraints excluded: chain s residue 141 LEU Chi-restraints excluded: chain t residue 21 ILE Chi-restraints excluded: chain t residue 27 ASP Chi-restraints excluded: chain t residue 31 THR Chi-restraints excluded: chain t residue 40 THR Chi-restraints excluded: chain t residue 63 ILE Chi-restraints excluded: chain t residue 68 ASN Chi-restraints excluded: chain t residue 71 THR Chi-restraints excluded: chain t residue 93 ASP Chi-restraints excluded: chain t residue 101 GLU Chi-restraints excluded: chain t residue 117 SER Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 137 THR Chi-restraints excluded: chain u residue 21 ILE Chi-restraints excluded: chain u residue 31 THR Chi-restraints excluded: chain u residue 63 ILE Chi-restraints excluded: chain u residue 71 THR Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 101 GLU Chi-restraints excluded: chain u residue 117 SER Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain u residue 124 VAL Chi-restraints excluded: chain v residue 31 THR Chi-restraints excluded: chain v residue 40 THR Chi-restraints excluded: chain v residue 52 SER Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 100 ASN Chi-restraints excluded: chain v residue 101 GLU Chi-restraints excluded: chain v residue 117 SER Chi-restraints excluded: chain v residue 123 VAL Chi-restraints excluded: chain v residue 137 THR Chi-restraints excluded: chain w residue 28 ASP Chi-restraints excluded: chain w residue 31 THR Chi-restraints excluded: chain w residue 63 ILE Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 93 ASP Chi-restraints excluded: chain w residue 95 ILE Chi-restraints excluded: chain w residue 112 LYS Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 137 THR Chi-restraints excluded: chain w residue 138 ILE Chi-restraints excluded: chain x residue 8 MET Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 31 THR Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 93 ASP Chi-restraints excluded: chain y residue 8 MET Chi-restraints excluded: chain y residue 20 VAL Chi-restraints excluded: chain y residue 31 THR Chi-restraints excluded: chain y residue 37 ASP Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 111 GLN Chi-restraints excluded: chain y residue 124 VAL Chi-restraints excluded: chain z residue 28 ASP Chi-restraints excluded: chain z residue 31 THR Chi-restraints excluded: chain z residue 63 ILE Chi-restraints excluded: chain z residue 93 ASP Chi-restraints excluded: chain z residue 112 LYS Chi-restraints excluded: chain z residue 133 GLU Chi-restraints excluded: chain z residue 137 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1020 random chunks: chunk 821 optimal weight: 0.8980 chunk 559 optimal weight: 1.9990 chunk 14 optimal weight: 9.9990 chunk 734 optimal weight: 8.9990 chunk 406 optimal weight: 10.0000 chunk 841 optimal weight: 8.9990 chunk 681 optimal weight: 0.9980 chunk 1 optimal weight: 6.9990 chunk 503 optimal weight: 5.9990 chunk 884 optimal weight: 9.9990 chunk 248 optimal weight: 3.9990 overall best weight: 2.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** M 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 374 HIS ** O 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 180 HIS S 245 HIS T 204 ASN T 245 HIS U 204 ASN ** V 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 239 GLN ** W 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 204 ASN a 124 ASN b 55 HIS c 124 ASN ** d 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 76 ASN e 124 ASN g 124 ASN ** j 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7480 moved from start: 0.4172 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 80310 Z= 0.206 Angle : 0.629 13.375 109356 Z= 0.320 Chirality : 0.045 0.160 12528 Planarity : 0.004 0.067 14310 Dihedral : 7.565 58.646 11410 Min Nonbonded Distance : 2.426 Molprobity Statistics. All-atom Clashscore : 9.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.38 % Favored : 91.62 % Rotamer: Outliers : 6.77 % Allowed : 19.66 % Favored : 73.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.22 (0.08), residues: 10188 helix: -0.27 (0.11), residues: 2160 sheet: 0.04 (0.12), residues: 1884 loop : -2.58 (0.07), residues: 6144 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 36 HIS 0.007 0.001 HIS j 55 PHE 0.055 0.002 PHE y 90 TYR 0.037 0.002 TYR X 87 ARG 0.012 0.000 ARG M 218 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1982 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 563 poor density : 1419 time to evaluate : 8.575 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 1 MET cc_start: 0.4076 (mtp) cc_final: 0.3563 (mtp) REVERT: 1 100 ASN cc_start: 0.7529 (m-40) cc_final: 0.7122 (m110) REVERT: 2 3 MET cc_start: 0.0933 (tmm) cc_final: 0.0466 (tpt) REVERT: 2 78 LYS cc_start: 0.8518 (tppt) cc_final: 0.8261 (mmtt) REVERT: 2 100 ASN cc_start: 0.7652 (OUTLIER) cc_final: 0.7322 (t0) REVERT: A 28 ARG cc_start: 0.7406 (mmt180) cc_final: 0.5704 (tpt170) REVERT: B 11 GLU cc_start: 0.8041 (OUTLIER) cc_final: 0.7594 (pm20) REVERT: B 41 ILE cc_start: 0.7683 (OUTLIER) cc_final: 0.7324 (pt) REVERT: B 90 TYR cc_start: 0.7064 (m-10) cc_final: 0.6693 (m-10) REVERT: C 4 VAL cc_start: 0.7588 (OUTLIER) cc_final: 0.7283 (p) REVERT: C 11 GLU cc_start: 0.8044 (OUTLIER) cc_final: 0.7486 (pm20) REVERT: C 41 ILE cc_start: 0.7690 (OUTLIER) cc_final: 0.7346 (pt) REVERT: C 90 TYR cc_start: 0.7056 (m-10) cc_final: 0.6692 (m-10) REVERT: C 98 ASP cc_start: 0.6695 (m-30) cc_final: 0.6430 (t0) REVERT: D 90 TYR cc_start: 0.7130 (m-10) cc_final: 0.6520 (m-10) REVERT: E 1 MET cc_start: 0.4719 (tpt) cc_final: 0.4292 (tpt) REVERT: E 41 ILE cc_start: 0.7694 (OUTLIER) cc_final: 0.7304 (pt) REVERT: E 90 TYR cc_start: 0.7078 (m-10) cc_final: 0.6491 (m-10) REVERT: E 98 ASP cc_start: 0.6958 (m-30) cc_final: 0.6402 (t70) REVERT: F 28 ARG cc_start: 0.7345 (mmt180) cc_final: 0.5610 (tpt170) REVERT: G 48 ASP cc_start: 0.6999 (t0) cc_final: 0.6761 (t0) REVERT: G 137 ASP cc_start: 0.7968 (m-30) cc_final: 0.7538 (m-30) REVERT: H 48 ASP cc_start: 0.7067 (t0) cc_final: 0.6760 (t0) REVERT: H 113 ILE cc_start: 0.8699 (OUTLIER) cc_final: 0.8217 (pt) REVERT: H 137 ASP cc_start: 0.8076 (m-30) cc_final: 0.7718 (m-30) REVERT: I 48 ASP cc_start: 0.7096 (t0) cc_final: 0.6784 (t0) REVERT: I 113 ILE cc_start: 0.8699 (OUTLIER) cc_final: 0.8235 (pt) REVERT: I 137 ASP cc_start: 0.8062 (m-30) cc_final: 0.7731 (m-30) REVERT: J 137 ASP cc_start: 0.8056 (m-30) cc_final: 0.7798 (m-30) REVERT: K 137 ASP cc_start: 0.8081 (m-30) cc_final: 0.7833 (m-30) REVERT: L 48 ASP cc_start: 0.6978 (t0) cc_final: 0.6739 (t0) REVERT: L 137 ASP cc_start: 0.7975 (m-30) cc_final: 0.7544 (m-30) REVERT: M 207 TYR cc_start: 0.7170 (p90) cc_final: 0.6943 (p90) REVERT: N 87 TYR cc_start: 0.5833 (t80) cc_final: 0.5540 (t80) REVERT: N 122 LEU cc_start: 0.7315 (OUTLIER) cc_final: 0.7095 (pp) REVERT: N 207 TYR cc_start: 0.7264 (p90) cc_final: 0.6646 (p90) REVERT: N 253 ILE cc_start: 0.7581 (OUTLIER) cc_final: 0.7234 (mt) REVERT: N 259 LEU cc_start: 0.8339 (OUTLIER) cc_final: 0.7791 (tt) REVERT: N 293 LEU cc_start: 0.7929 (OUTLIER) cc_final: 0.7703 (tt) REVERT: N 382 MET cc_start: 0.8491 (ttp) cc_final: 0.8121 (ttt) REVERT: O 55 GLU cc_start: 0.6264 (tt0) cc_final: 0.6047 (mp0) REVERT: O 105 THR cc_start: 0.7636 (p) cc_final: 0.7242 (t) REVERT: O 151 ASN cc_start: 0.7501 (m-40) cc_final: 0.6126 (p0) REVERT: O 382 MET cc_start: 0.8315 (ttp) cc_final: 0.7932 (ttt) REVERT: P 151 ASN cc_start: 0.7201 (m-40) cc_final: 0.6040 (p0) REVERT: P 207 TYR cc_start: 0.7052 (p90) cc_final: 0.6410 (p90) REVERT: P 259 LEU cc_start: 0.7858 (OUTLIER) cc_final: 0.7595 (tt) REVERT: Q 105 THR cc_start: 0.7682 (p) cc_final: 0.7419 (t) REVERT: Q 207 TYR cc_start: 0.7815 (p90) cc_final: 0.7093 (p90) REVERT: Q 257 GLU cc_start: 0.6815 (pm20) cc_final: 0.6546 (pm20) REVERT: Q 259 LEU cc_start: 0.8567 (OUTLIER) cc_final: 0.8157 (tt) REVERT: R 24 ARG cc_start: 0.7470 (pmt-80) cc_final: 0.6854 (mmm160) REVERT: R 259 LEU cc_start: 0.8423 (OUTLIER) cc_final: 0.8191 (tt) REVERT: R 293 LEU cc_start: 0.7928 (OUTLIER) cc_final: 0.7693 (tt) REVERT: S 18 ASP cc_start: 0.6825 (m-30) cc_final: 0.6600 (m-30) REVERT: S 81 ILE cc_start: 0.6484 (OUTLIER) cc_final: 0.5960 (mt) REVERT: T 49 LEU cc_start: 0.6697 (tp) cc_final: 0.6449 (tt) REVERT: T 198 ARG cc_start: 0.6867 (OUTLIER) cc_final: 0.6502 (mmm160) REVERT: T 382 MET cc_start: 0.7218 (ttp) cc_final: 0.6992 (ptm) REVERT: U 82 ARG cc_start: 0.6475 (mtm-85) cc_final: 0.5935 (mtp-110) REVERT: U 212 LYS cc_start: 0.2673 (OUTLIER) cc_final: 0.2215 (mtpt) REVERT: U 382 MET cc_start: 0.7398 (ptm) cc_final: 0.5295 (mmt) REVERT: V 180 HIS cc_start: 0.7190 (t-90) cc_final: 0.6828 (t-90) REVERT: V 198 ARG cc_start: 0.6835 (OUTLIER) cc_final: 0.6521 (mmm160) REVERT: W 382 MET cc_start: 0.7487 (ttp) cc_final: 0.6539 (ttm) REVERT: X 382 MET cc_start: 0.6445 (ttm) cc_final: 0.6140 (ttm) REVERT: Y 48 SER cc_start: 0.8336 (p) cc_final: 0.7859 (t) REVERT: Y 101 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7617 (tt0) REVERT: Y 129 ILE cc_start: 0.8257 (mt) cc_final: 0.7905 (mm) REVERT: Z 48 SER cc_start: 0.8186 (p) cc_final: 0.7735 (t) REVERT: Z 53 GLN cc_start: 0.8243 (OUTLIER) cc_final: 0.6753 (tm-30) REVERT: Z 101 GLU cc_start: 0.8154 (OUTLIER) cc_final: 0.7631 (tt0) REVERT: Z 116 ASP cc_start: 0.7938 (m-30) cc_final: 0.7633 (m-30) REVERT: a 35 MET cc_start: 0.5257 (mmt) cc_final: 0.4901 (mmt) REVERT: a 108 TYR cc_start: 0.7784 (m-80) cc_final: 0.7473 (m-10) REVERT: b 45 GLN cc_start: 0.6146 (mt0) cc_final: 0.5756 (mt0) REVERT: b 52 LEU cc_start: 0.8100 (tp) cc_final: 0.7767 (mt) REVERT: b 59 ARG cc_start: 0.7258 (tpp80) cc_final: 0.6885 (tpp-160) REVERT: b 83 LYS cc_start: 0.8424 (ttmt) cc_final: 0.8098 (tttp) REVERT: c 17 PHE cc_start: 0.6971 (m-80) cc_final: 0.6670 (m-80) REVERT: c 79 ILE cc_start: 0.8398 (mp) cc_final: 0.8196 (tt) REVERT: c 123 LEU cc_start: 0.7659 (mt) cc_final: 0.7334 (mt) REVERT: d 94 THR cc_start: 0.7244 (m) cc_final: 0.6728 (p) REVERT: e 16 GLU cc_start: 0.7185 (pm20) cc_final: 0.6289 (tt0) REVERT: e 55 HIS cc_start: 0.7721 (t-170) cc_final: 0.7364 (t70) REVERT: f 11 LYS cc_start: 0.8162 (mttt) cc_final: 0.7645 (mtmm) REVERT: f 45 GLN cc_start: 0.5495 (mt0) cc_final: 0.4981 (mp10) REVERT: f 62 TYR cc_start: 0.6135 (OUTLIER) cc_final: 0.5400 (t80) REVERT: f 83 LYS cc_start: 0.8528 (ttmt) cc_final: 0.8159 (tttp) REVERT: f 117 PHE cc_start: 0.6425 (t80) cc_final: 0.6221 (t80) REVERT: g 59 ARG cc_start: 0.7313 (tpm170) cc_final: 0.6906 (tpm170) REVERT: g 77 ARG cc_start: 0.7875 (OUTLIER) cc_final: 0.7233 (mtm110) REVERT: g 79 ILE cc_start: 0.8476 (mp) cc_final: 0.8217 (tt) REVERT: h 11 LYS cc_start: 0.7982 (mttt) cc_final: 0.7440 (mppt) REVERT: h 45 GLN cc_start: 0.5897 (mt0) cc_final: 0.5669 (mm-40) REVERT: h 83 LYS cc_start: 0.8505 (OUTLIER) cc_final: 0.8154 (tttp) REVERT: h 94 THR cc_start: 0.7380 (m) cc_final: 0.7036 (p) REVERT: i 77 ARG cc_start: 0.8095 (OUTLIER) cc_final: 0.7417 (mtm180) REVERT: i 117 PHE cc_start: 0.8268 (t80) cc_final: 0.7967 (t80) REVERT: j 11 LYS cc_start: 0.8312 (mttt) cc_final: 0.7554 (mppt) REVERT: j 94 THR cc_start: 0.7350 (m) cc_final: 0.7032 (p) REVERT: k 52 LEU cc_start: 0.8161 (tt) cc_final: 0.7771 (tt) REVERT: k 59 ARG cc_start: 0.7380 (tpm170) cc_final: 0.7142 (tpm170) REVERT: k 79 ILE cc_start: 0.8391 (mp) cc_final: 0.8126 (tt) REVERT: l 11 LYS cc_start: 0.8253 (mttt) cc_final: 0.7679 (mtmm) REVERT: l 45 GLN cc_start: 0.6006 (mt0) cc_final: 0.5395 (mp10) REVERT: l 52 LEU cc_start: 0.8076 (tp) cc_final: 0.7785 (mt) REVERT: l 83 LYS cc_start: 0.8424 (ttmt) cc_final: 0.8147 (tttp) REVERT: m 101 GLU cc_start: 0.8217 (OUTLIER) cc_final: 0.7459 (tt0) REVERT: n 101 GLU cc_start: 0.8032 (OUTLIER) cc_final: 0.7528 (tt0) REVERT: o 48 SER cc_start: 0.8278 (p) cc_final: 0.7767 (t) REVERT: o 53 GLN cc_start: 0.8283 (OUTLIER) cc_final: 0.6834 (tm-30) REVERT: o 101 GLU cc_start: 0.8132 (OUTLIER) cc_final: 0.7647 (tt0) REVERT: o 116 ASP cc_start: 0.7946 (m-30) cc_final: 0.7632 (m-30) REVERT: p 53 GLN cc_start: 0.8422 (OUTLIER) cc_final: 0.8101 (tp40) REVERT: p 101 GLU cc_start: 0.8192 (OUTLIER) cc_final: 0.7419 (tt0) REVERT: p 129 ILE cc_start: 0.8204 (mt) cc_final: 0.7944 (mm) REVERT: q 16 ASP cc_start: 0.8166 (t0) cc_final: 0.7869 (t0) REVERT: q 18 ARG cc_start: 0.8035 (mtm-85) cc_final: 0.7620 (mtp180) REVERT: q 101 GLU cc_start: 0.7932 (OUTLIER) cc_final: 0.7341 (tt0) REVERT: r 18 ARG cc_start: 0.8130 (mtm-85) cc_final: 0.7664 (mtp85) REVERT: r 27 ASP cc_start: 0.7744 (OUTLIER) cc_final: 0.7141 (t0) REVERT: r 101 GLU cc_start: 0.7884 (OUTLIER) cc_final: 0.7299 (tt0) REVERT: s 101 GLU cc_start: 0.7968 (OUTLIER) cc_final: 0.7631 (tt0) REVERT: t 16 ASP cc_start: 0.8133 (t0) cc_final: 0.7892 (t0) REVERT: t 18 ARG cc_start: 0.7713 (mtp85) cc_final: 0.6964 (mtp180) REVERT: t 101 GLU cc_start: 0.7942 (OUTLIER) cc_final: 0.7469 (tt0) REVERT: u 18 ARG cc_start: 0.8159 (mtm-85) cc_final: 0.7794 (mtt-85) REVERT: u 101 GLU cc_start: 0.7932 (OUTLIER) cc_final: 0.7279 (tt0) REVERT: v 18 ARG cc_start: 0.8076 (mtm-85) cc_final: 0.7716 (mtp85) REVERT: v 101 GLU cc_start: 0.7957 (OUTLIER) cc_final: 0.7595 (tm-30) REVERT: w 1 MET cc_start: 0.2892 (mtp) cc_final: 0.2338 (mtp) REVERT: w 78 LYS cc_start: 0.8538 (tppt) cc_final: 0.8280 (mmtt) REVERT: x 3 MET cc_start: 0.1333 (tmm) cc_final: 0.1108 (tpt) REVERT: x 80 MET cc_start: 0.8817 (mmm) cc_final: 0.8522 (mmm) REVERT: y 41 MET cc_start: 0.8070 (tpp) cc_final: 0.7697 (tpp) REVERT: y 78 LYS cc_start: 0.8534 (tppt) cc_final: 0.8291 (mmtt) REVERT: y 100 ASN cc_start: 0.7501 (m110) cc_final: 0.7209 (m110) REVERT: z 78 LYS cc_start: 0.8518 (tppt) cc_final: 0.8281 (mmtt) outliers start: 563 outliers final: 432 residues processed: 1816 average time/residue: 0.7157 time to fit residues: 2262.8452 Evaluate side-chains 1816 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 473 poor density : 1343 time to evaluate : 6.748 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 8 MET Chi-restraints excluded: chain 1 residue 18 ARG Chi-restraints excluded: chain 1 residue 27 ASP Chi-restraints excluded: chain 1 residue 28 ASP Chi-restraints excluded: chain 1 residue 31 THR Chi-restraints excluded: chain 1 residue 63 ILE Chi-restraints excluded: chain 1 residue 88 VAL Chi-restraints excluded: chain 1 residue 93 ASP Chi-restraints excluded: chain 1 residue 137 THR Chi-restraints excluded: chain 2 residue 8 MET Chi-restraints excluded: chain 2 residue 31 THR Chi-restraints excluded: chain 2 residue 63 ILE Chi-restraints excluded: chain 2 residue 88 VAL Chi-restraints excluded: chain 2 residue 93 ASP Chi-restraints excluded: chain 2 residue 100 ASN Chi-restraints excluded: chain 2 residue 133 GLU Chi-restraints excluded: chain 2 residue 137 THR Chi-restraints excluded: chain A residue 16 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain B residue 11 GLU Chi-restraints excluded: chain B residue 39 THR Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 76 GLU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 4 VAL Chi-restraints excluded: chain C residue 11 GLU Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 41 ILE Chi-restraints excluded: chain C residue 73 GLU Chi-restraints excluded: chain C residue 76 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 16 THR Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 41 ILE Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 16 THR Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 103 VAL Chi-restraints excluded: chain G residue 113 ILE Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 142 ASP Chi-restraints excluded: chain G residue 146 GLN Chi-restraints excluded: chain H residue 8 THR Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 72 VAL Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 113 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain H residue 142 ASP Chi-restraints excluded: chain I residue 8 THR Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 72 VAL Chi-restraints excluded: chain I residue 103 VAL Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 142 ASP Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 103 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 142 ASP Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 72 VAL Chi-restraints excluded: chain K residue 103 VAL Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 142 ASP Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 103 VAL Chi-restraints excluded: chain L residue 113 ILE Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain L residue 142 ASP Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 122 LEU Chi-restraints excluded: chain M residue 126 LEU Chi-restraints excluded: chain M residue 161 THR Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 226 VAL Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain M residue 310 SER Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 33 THR Chi-restraints excluded: chain N residue 122 LEU Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 187 LEU Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 249 THR Chi-restraints excluded: chain N residue 251 ILE Chi-restraints excluded: chain N residue 253 ILE Chi-restraints excluded: chain N residue 259 LEU Chi-restraints excluded: chain N residue 293 LEU Chi-restraints excluded: chain N residue 332 LEU Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 23 ARG Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 161 THR Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 164 ILE Chi-restraints excluded: chain O residue 191 MET Chi-restraints excluded: chain O residue 202 ASP Chi-restraints excluded: chain O residue 226 VAL Chi-restraints excluded: chain O residue 257 GLU Chi-restraints excluded: chain O residue 301 THR Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 33 THR Chi-restraints excluded: chain P residue 55 GLU Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 126 LEU Chi-restraints excluded: chain P residue 163 VAL Chi-restraints excluded: chain P residue 184 THR Chi-restraints excluded: chain P residue 187 LEU Chi-restraints excluded: chain P residue 208 THR Chi-restraints excluded: chain P residue 218 ARG Chi-restraints excluded: chain P residue 226 VAL Chi-restraints excluded: chain P residue 257 GLU Chi-restraints excluded: chain P residue 259 LEU Chi-restraints excluded: chain P residue 288 MET Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 55 GLU Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 126 LEU Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 164 ILE Chi-restraints excluded: chain Q residue 208 THR Chi-restraints excluded: chain Q residue 224 SER Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 251 ILE Chi-restraints excluded: chain Q residue 259 LEU Chi-restraints excluded: chain Q residue 272 ASP Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 33 THR Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 126 LEU Chi-restraints excluded: chain R residue 139 VAL Chi-restraints excluded: chain R residue 145 ILE Chi-restraints excluded: chain R residue 161 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 164 ILE Chi-restraints excluded: chain R residue 226 VAL Chi-restraints excluded: chain R residue 227 VAL Chi-restraints excluded: chain R residue 249 THR Chi-restraints excluded: chain R residue 251 ILE Chi-restraints excluded: chain R residue 259 LEU Chi-restraints excluded: chain R residue 293 LEU Chi-restraints excluded: chain R residue 380 TYR Chi-restraints excluded: chain R residue 381 THR Chi-restraints excluded: chain S residue 10 THR Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 33 THR Chi-restraints excluded: chain S residue 50 TYR Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 85 VAL Chi-restraints excluded: chain S residue 123 ASP Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 195 MET Chi-restraints excluded: chain S residue 201 ASP Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 251 ILE Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 265 LEU Chi-restraints excluded: chain S residue 342 ILE Chi-restraints excluded: chain S residue 369 TYR Chi-restraints excluded: chain T residue 17 THR Chi-restraints excluded: chain T residue 33 THR Chi-restraints excluded: chain T residue 50 TYR Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain T residue 123 ASP Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 198 ARG Chi-restraints excluded: chain T residue 201 ASP Chi-restraints excluded: chain T residue 226 VAL Chi-restraints excluded: chain T residue 230 ILE Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 251 ILE Chi-restraints excluded: chain T residue 265 LEU Chi-restraints excluded: chain T residue 295 ASN Chi-restraints excluded: chain T residue 333 THR Chi-restraints excluded: chain T residue 342 ILE Chi-restraints excluded: chain T residue 365 VAL Chi-restraints excluded: chain U residue 33 THR Chi-restraints excluded: chain U residue 37 VAL Chi-restraints excluded: chain U residue 81 ILE Chi-restraints excluded: chain U residue 123 ASP Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 201 ASP Chi-restraints excluded: chain U residue 212 LYS Chi-restraints excluded: chain U residue 220 ILE Chi-restraints excluded: chain U residue 226 VAL Chi-restraints excluded: chain U residue 230 ILE Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 251 ILE Chi-restraints excluded: chain U residue 265 LEU Chi-restraints excluded: chain U residue 333 THR Chi-restraints excluded: chain U residue 375 TYR Chi-restraints excluded: chain V residue 31 ILE Chi-restraints excluded: chain V residue 32 LEU Chi-restraints excluded: chain V residue 33 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 123 ASP Chi-restraints excluded: chain V residue 198 ARG Chi-restraints excluded: chain V residue 201 ASP Chi-restraints excluded: chain V residue 220 ILE Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 234 VAL Chi-restraints excluded: chain V residue 251 ILE Chi-restraints excluded: chain V residue 260 VAL Chi-restraints excluded: chain V residue 295 ASN Chi-restraints excluded: chain V residue 365 VAL Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 81 ILE Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 123 ASP Chi-restraints excluded: chain W residue 137 GLU Chi-restraints excluded: chain W residue 139 VAL Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 195 MET Chi-restraints excluded: chain W residue 201 ASP Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 226 VAL Chi-restraints excluded: chain W residue 234 VAL Chi-restraints excluded: chain W residue 251 ILE Chi-restraints excluded: chain W residue 260 VAL Chi-restraints excluded: chain W residue 333 THR Chi-restraints excluded: chain W residue 342 ILE Chi-restraints excluded: chain X residue 17 THR Chi-restraints excluded: chain X residue 24 ARG Chi-restraints excluded: chain X residue 33 THR Chi-restraints excluded: chain X residue 50 TYR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 123 ASP Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 234 VAL Chi-restraints excluded: chain X residue 251 ILE Chi-restraints excluded: chain X residue 260 VAL Chi-restraints excluded: chain X residue 265 LEU Chi-restraints excluded: chain X residue 342 ILE Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 31 THR Chi-restraints excluded: chain Y residue 32 THR Chi-restraints excluded: chain Y residue 88 VAL Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 123 VAL Chi-restraints excluded: chain Y residue 126 GLU Chi-restraints excluded: chain Y residue 142 LEU Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 32 THR Chi-restraints excluded: chain Z residue 53 GLN Chi-restraints excluded: chain Z residue 101 GLU Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain Z residue 142 LEU Chi-restraints excluded: chain a residue 62 TYR Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 81 SER Chi-restraints excluded: chain a residue 83 LYS Chi-restraints excluded: chain a residue 88 SER Chi-restraints excluded: chain a residue 93 ARG Chi-restraints excluded: chain a residue 110 SER Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 9 ASP Chi-restraints excluded: chain b residue 62 TYR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 88 SER Chi-restraints excluded: chain c residue 62 TYR Chi-restraints excluded: chain c residue 75 THR Chi-restraints excluded: chain c residue 80 LEU Chi-restraints excluded: chain c residue 81 SER Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 89 THR Chi-restraints excluded: chain c residue 128 VAL Chi-restraints excluded: chain d residue 4 ILE Chi-restraints excluded: chain d residue 9 ASP Chi-restraints excluded: chain d residue 12 THR Chi-restraints excluded: chain d residue 62 TYR Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain d residue 88 SER Chi-restraints excluded: chain e residue 50 LEU Chi-restraints excluded: chain e residue 62 TYR Chi-restraints excluded: chain e residue 79 ILE Chi-restraints excluded: chain e residue 81 SER Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain f residue 9 ASP Chi-restraints excluded: chain f residue 36 VAL Chi-restraints excluded: chain f residue 62 TYR Chi-restraints excluded: chain f residue 80 LEU Chi-restraints excluded: chain f residue 88 SER Chi-restraints excluded: chain g residue 62 TYR Chi-restraints excluded: chain g residue 75 THR Chi-restraints excluded: chain g residue 77 ARG Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 83 LYS Chi-restraints excluded: chain g residue 88 SER Chi-restraints excluded: chain g residue 89 THR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 9 ASP Chi-restraints excluded: chain h residue 25 VAL Chi-restraints excluded: chain h residue 62 TYR Chi-restraints excluded: chain h residue 73 ASP Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 83 LYS Chi-restraints excluded: chain h residue 88 SER Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain i residue 62 TYR Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 77 ARG Chi-restraints excluded: chain i residue 81 SER Chi-restraints excluded: chain i residue 88 SER Chi-restraints excluded: chain i residue 89 THR Chi-restraints excluded: chain j residue 25 VAL Chi-restraints excluded: chain j residue 37 ASP Chi-restraints excluded: chain j residue 62 TYR Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain j residue 88 SER Chi-restraints excluded: chain k residue 50 LEU Chi-restraints excluded: chain k residue 62 TYR Chi-restraints excluded: chain k residue 81 SER Chi-restraints excluded: chain k residue 88 SER Chi-restraints excluded: chain k residue 89 THR Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain l residue 9 ASP Chi-restraints excluded: chain l residue 12 THR Chi-restraints excluded: chain l residue 62 TYR Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 87 VAL Chi-restraints excluded: chain l residue 88 SER Chi-restraints excluded: chain l residue 109 SER Chi-restraints excluded: chain m residue 31 THR Chi-restraints excluded: chain m residue 32 THR Chi-restraints excluded: chain m residue 33 SER Chi-restraints excluded: chain m residue 48 SER Chi-restraints excluded: chain m residue 88 VAL Chi-restraints excluded: chain m residue 101 GLU Chi-restraints excluded: chain m residue 123 VAL Chi-restraints excluded: chain m residue 126 GLU Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 97 SER Chi-restraints excluded: chain n residue 101 GLU Chi-restraints excluded: chain n residue 123 VAL Chi-restraints excluded: chain n residue 142 LEU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 32 THR Chi-restraints excluded: chain o residue 53 GLN Chi-restraints excluded: chain o residue 101 GLU Chi-restraints excluded: chain o residue 123 VAL Chi-restraints excluded: chain p residue 31 THR Chi-restraints excluded: chain p residue 32 THR Chi-restraints excluded: chain p residue 33 SER Chi-restraints excluded: chain p residue 48 SER Chi-restraints excluded: chain p residue 53 GLN Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 123 VAL Chi-restraints excluded: chain p residue 133 GLU Chi-restraints excluded: chain q residue 21 ILE Chi-restraints excluded: chain q residue 27 ASP Chi-restraints excluded: chain q residue 31 THR Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 93 ASP Chi-restraints excluded: chain q residue 101 GLU Chi-restraints excluded: chain q residue 117 SER Chi-restraints excluded: chain q residue 123 VAL Chi-restraints excluded: chain q residue 137 THR Chi-restraints excluded: chain r residue 21 ILE Chi-restraints excluded: chain r residue 27 ASP Chi-restraints excluded: chain r residue 40 THR Chi-restraints excluded: chain r residue 63 ILE Chi-restraints excluded: chain r residue 71 THR Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 123 VAL Chi-restraints excluded: chain r residue 137 THR Chi-restraints excluded: chain s residue 31 THR Chi-restraints excluded: chain s residue 40 THR Chi-restraints excluded: chain s residue 52 SER Chi-restraints excluded: chain s residue 63 ILE Chi-restraints excluded: chain s residue 93 ASP Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 101 GLU Chi-restraints excluded: chain s residue 123 VAL Chi-restraints excluded: chain s residue 137 THR Chi-restraints excluded: chain t residue 21 ILE Chi-restraints excluded: chain t residue 27 ASP Chi-restraints excluded: chain t residue 31 THR Chi-restraints excluded: chain t residue 40 THR Chi-restraints excluded: chain t residue 52 SER Chi-restraints excluded: chain t residue 63 ILE Chi-restraints excluded: chain t residue 71 THR Chi-restraints excluded: chain t residue 93 ASP Chi-restraints excluded: chain t residue 101 GLU Chi-restraints excluded: chain t residue 117 SER Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain u residue 21 ILE Chi-restraints excluded: chain u residue 31 THR Chi-restraints excluded: chain u residue 52 SER Chi-restraints excluded: chain u residue 71 THR Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 101 GLU Chi-restraints excluded: chain u residue 117 SER Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain u residue 137 THR Chi-restraints excluded: chain v residue 21 ILE Chi-restraints excluded: chain v residue 31 THR Chi-restraints excluded: chain v residue 40 THR Chi-restraints excluded: chain v residue 52 SER Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 101 GLU Chi-restraints excluded: chain v residue 117 SER Chi-restraints excluded: chain v residue 123 VAL Chi-restraints excluded: chain w residue 28 ASP Chi-restraints excluded: chain w residue 31 THR Chi-restraints excluded: chain w residue 37 ASP Chi-restraints excluded: chain w residue 63 ILE Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 93 ASP Chi-restraints excluded: chain w residue 95 ILE Chi-restraints excluded: chain w residue 133 GLU Chi-restraints excluded: chain x residue 8 MET Chi-restraints excluded: chain x residue 27 ASP Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 31 THR Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 93 ASP Chi-restraints excluded: chain x residue 137 THR Chi-restraints excluded: chain y residue 8 MET Chi-restraints excluded: chain y residue 20 VAL Chi-restraints excluded: chain y residue 31 THR Chi-restraints excluded: chain y residue 37 ASP Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 133 GLU Chi-restraints excluded: chain z residue 28 ASP Chi-restraints excluded: chain z residue 31 THR Chi-restraints excluded: chain z residue 37 ASP Chi-restraints excluded: chain z residue 63 ILE Chi-restraints excluded: chain z residue 88 VAL Chi-restraints excluded: chain z residue 93 ASP Chi-restraints excluded: chain z residue 112 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1020 random chunks: chunk 331 optimal weight: 9.9990 chunk 887 optimal weight: 6.9990 chunk 194 optimal weight: 10.0000 chunk 578 optimal weight: 20.0000 chunk 243 optimal weight: 6.9990 chunk 986 optimal weight: 7.9990 chunk 819 optimal weight: 7.9990 chunk 456 optimal weight: 5.9990 chunk 82 optimal weight: 2.9990 chunk 326 optimal weight: 4.9990 chunk 518 optimal weight: 8.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** M 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 374 HIS O 76 GLN ** O 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 295 ASN S 180 HIS T 180 HIS ** V 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 180 HIS X 374 HIS a 124 ASN c 124 ASN e 124 ASN i 76 ASN ** j 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 68 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7536 moved from start: 0.4415 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 80310 Z= 0.343 Angle : 0.702 14.563 109356 Z= 0.360 Chirality : 0.048 0.467 12528 Planarity : 0.005 0.070 14310 Dihedral : 7.800 59.888 11403 Min Nonbonded Distance : 2.413 Molprobity Statistics. All-atom Clashscore : 10.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.31 % Favored : 90.69 % Rotamer: Outliers : 7.88 % Allowed : 19.78 % Favored : 72.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: -2.41 (0.08), residues: 10188 helix: -0.38 (0.11), residues: 2148 sheet: -0.24 (0.12), residues: 2010 loop : -2.71 (0.07), residues: 6030 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP B 36 HIS 0.008 0.001 HIS i 55 PHE 0.057 0.003 PHE 2 90 TYR 0.042 0.002 TYR O 87 ARG 0.010 0.001 ARG i 82 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2006 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 656 poor density : 1350 time to evaluate : 6.844 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: 1 1 MET cc_start: 0.3987 (mtp) cc_final: 0.3477 (mtp) REVERT: 1 78 LYS cc_start: 0.8529 (mmtt) cc_final: 0.8318 (mmtt) REVERT: 1 100 ASN cc_start: 0.7588 (m-40) cc_final: 0.7193 (m110) REVERT: 2 78 LYS cc_start: 0.8530 (tppt) cc_final: 0.8293 (mmtt) REVERT: 2 100 ASN cc_start: 0.7747 (OUTLIER) cc_final: 0.7383 (t0) REVERT: A 28 ARG cc_start: 0.7377 (mmt180) cc_final: 0.5648 (tpt170) REVERT: B 11 GLU cc_start: 0.8071 (OUTLIER) cc_final: 0.7644 (pm20) REVERT: B 41 ILE cc_start: 0.7780 (OUTLIER) cc_final: 0.7342 (pt) REVERT: B 90 TYR cc_start: 0.6963 (m-10) cc_final: 0.6589 (m-10) REVERT: C 4 VAL cc_start: 0.7611 (OUTLIER) cc_final: 0.7310 (p) REVERT: C 11 GLU cc_start: 0.8085 (OUTLIER) cc_final: 0.7559 (pm20) REVERT: C 41 ILE cc_start: 0.7790 (OUTLIER) cc_final: 0.7363 (pt) REVERT: C 90 TYR cc_start: 0.6961 (m-10) cc_final: 0.6583 (m-10) REVERT: C 98 ASP cc_start: 0.6748 (m-30) cc_final: 0.6415 (t0) REVERT: E 1 MET cc_start: 0.5050 (tpt) cc_final: 0.4549 (tpt) REVERT: E 41 ILE cc_start: 0.7789 (OUTLIER) cc_final: 0.7237 (pt) REVERT: F 28 ARG cc_start: 0.7424 (mmt180) cc_final: 0.5660 (tpt170) REVERT: F 41 ILE cc_start: 0.7831 (OUTLIER) cc_final: 0.7338 (pt) REVERT: G 137 ASP cc_start: 0.7975 (m-30) cc_final: 0.7539 (m-30) REVERT: H 106 GLU cc_start: 0.6292 (OUTLIER) cc_final: 0.5757 (tt0) REVERT: H 113 ILE cc_start: 0.8728 (OUTLIER) cc_final: 0.8225 (pt) REVERT: H 137 ASP cc_start: 0.8143 (m-30) cc_final: 0.7772 (m-30) REVERT: I 106 GLU cc_start: 0.6317 (OUTLIER) cc_final: 0.5875 (tt0) REVERT: I 113 ILE cc_start: 0.8728 (OUTLIER) cc_final: 0.8275 (pt) REVERT: I 137 ASP cc_start: 0.8156 (m-30) cc_final: 0.7791 (m-30) REVERT: J 137 ASP cc_start: 0.8133 (m-30) cc_final: 0.7852 (m-30) REVERT: K 137 ASP cc_start: 0.8151 (m-30) cc_final: 0.7878 (m-30) REVERT: L 137 ASP cc_start: 0.8012 (m-30) cc_final: 0.7580 (m-30) REVERT: M 87 TYR cc_start: 0.6343 (t80) cc_final: 0.5882 (t80) REVERT: M 207 TYR cc_start: 0.7462 (p90) cc_final: 0.7262 (p90) REVERT: N 87 TYR cc_start: 0.6019 (t80) cc_final: 0.5622 (t80) REVERT: N 122 LEU cc_start: 0.7312 (OUTLIER) cc_final: 0.7076 (pp) REVERT: N 207 TYR cc_start: 0.7721 (p90) cc_final: 0.7168 (p90) REVERT: N 253 ILE cc_start: 0.7823 (OUTLIER) cc_final: 0.7608 (mt) REVERT: N 259 LEU cc_start: 0.8257 (OUTLIER) cc_final: 0.7890 (tt) REVERT: N 293 LEU cc_start: 0.8046 (OUTLIER) cc_final: 0.7835 (tt) REVERT: N 327 LEU cc_start: 0.8153 (tp) cc_final: 0.7899 (pt) REVERT: N 382 MET cc_start: 0.8467 (ttp) cc_final: 0.8082 (ttt) REVERT: O 24 ARG cc_start: 0.7399 (OUTLIER) cc_final: 0.6698 (mtp180) REVERT: O 151 ASN cc_start: 0.7691 (m-40) cc_final: 0.6114 (p0) REVERT: O 327 LEU cc_start: 0.8259 (tp) cc_final: 0.7800 (pt) REVERT: O 382 MET cc_start: 0.8485 (ttp) cc_final: 0.8043 (ttt) REVERT: P 151 ASN cc_start: 0.7266 (m-40) cc_final: 0.5951 (p0) REVERT: P 207 TYR cc_start: 0.7821 (p90) cc_final: 0.7057 (p90) REVERT: P 259 LEU cc_start: 0.8080 (OUTLIER) cc_final: 0.7832 (tt) REVERT: P 327 LEU cc_start: 0.8267 (tp) cc_final: 0.7996 (pt) REVERT: P 354 GLN cc_start: 0.8051 (OUTLIER) cc_final: 0.7654 (mp10) REVERT: Q 207 TYR cc_start: 0.8048 (p90) cc_final: 0.7212 (p90) REVERT: Q 257 GLU cc_start: 0.6868 (pm20) cc_final: 0.6619 (pm20) REVERT: Q 259 LEU cc_start: 0.8599 (OUTLIER) cc_final: 0.8280 (tt) REVERT: R 24 ARG cc_start: 0.7491 (pmt-80) cc_final: 0.6921 (mmm160) REVERT: R 235 GLU cc_start: 0.6503 (OUTLIER) cc_final: 0.6104 (tp30) REVERT: R 259 LEU cc_start: 0.8460 (OUTLIER) cc_final: 0.8234 (tt) REVERT: R 293 LEU cc_start: 0.8038 (OUTLIER) cc_final: 0.7822 (tt) REVERT: S 18 ASP cc_start: 0.6934 (m-30) cc_final: 0.6653 (m-30) REVERT: S 81 ILE cc_start: 0.6444 (OUTLIER) cc_final: 0.5870 (mt) REVERT: T 82 ARG cc_start: 0.6346 (mtm-85) cc_final: 0.5824 (mtp-110) REVERT: U 82 ARG cc_start: 0.6587 (mtm-85) cc_final: 0.6081 (mtp-110) REVERT: U 147 MET cc_start: 0.5568 (mmp) cc_final: 0.5271 (mmm) REVERT: U 382 MET cc_start: 0.7464 (ptm) cc_final: 0.5352 (mmt) REVERT: V 64 THR cc_start: 0.5727 (OUTLIER) cc_final: 0.5398 (p) REVERT: V 180 HIS cc_start: 0.7229 (t-90) cc_final: 0.6782 (t-90) REVERT: V 198 ARG cc_start: 0.6881 (OUTLIER) cc_final: 0.6545 (mmp-170) REVERT: W 382 MET cc_start: 0.7555 (ttp) cc_final: 0.7275 (ttm) REVERT: X 24 ARG cc_start: 0.6843 (OUTLIER) cc_final: 0.6327 (mmm-85) REVERT: X 382 MET cc_start: 0.6572 (ttm) cc_final: 0.6301 (ttm) REVERT: Y 16 ASP cc_start: 0.8098 (t0) cc_final: 0.7825 (t0) REVERT: Y 48 SER cc_start: 0.8426 (p) cc_final: 0.7778 (t) REVERT: Y 101 GLU cc_start: 0.8108 (OUTLIER) cc_final: 0.7672 (tt0) REVERT: Y 129 ILE cc_start: 0.8362 (mt) cc_final: 0.8096 (mm) REVERT: Z 3 MET cc_start: 0.8530 (tpp) cc_final: 0.8260 (ttm) REVERT: Z 48 SER cc_start: 0.8191 (p) cc_final: 0.7727 (t) REVERT: Z 53 GLN cc_start: 0.8285 (OUTLIER) cc_final: 0.6842 (tm-30) REVERT: Z 101 GLU cc_start: 0.8198 (OUTLIER) cc_final: 0.7538 (tt0) REVERT: Z 116 ASP cc_start: 0.7925 (m-30) cc_final: 0.7671 (m-30) REVERT: a 35 MET cc_start: 0.5543 (mmt) cc_final: 0.5121 (mmt) REVERT: a 77 ARG cc_start: 0.7917 (OUTLIER) cc_final: 0.7185 (ttm110) REVERT: b 45 GLN cc_start: 0.5932 (mt0) cc_final: 0.5673 (mt0) REVERT: b 52 LEU cc_start: 0.8011 (tp) cc_final: 0.7658 (mt) REVERT: b 59 ARG cc_start: 0.7207 (tpp80) cc_final: 0.6788 (tpp-160) REVERT: b 83 LYS cc_start: 0.8525 (OUTLIER) cc_final: 0.8228 (tttp) REVERT: b 94 THR cc_start: 0.7571 (OUTLIER) cc_final: 0.7161 (p) REVERT: c 17 PHE cc_start: 0.6971 (m-80) cc_final: 0.6647 (m-80) REVERT: c 77 ARG cc_start: 0.8135 (OUTLIER) cc_final: 0.7460 (mtm180) REVERT: c 123 LEU cc_start: 0.7632 (mt) cc_final: 0.7331 (mt) REVERT: d 94 THR cc_start: 0.7282 (m) cc_final: 0.6798 (p) REVERT: e 16 GLU cc_start: 0.7323 (pm20) cc_final: 0.6284 (tt0) REVERT: f 11 LYS cc_start: 0.8199 (mttt) cc_final: 0.7631 (mtmm) REVERT: f 45 GLN cc_start: 0.5695 (mt0) cc_final: 0.5120 (mp10) REVERT: f 62 TYR cc_start: 0.5936 (OUTLIER) cc_final: 0.5223 (t80) REVERT: f 83 LYS cc_start: 0.8586 (ttmt) cc_final: 0.8290 (tttp) REVERT: g 60 GLU cc_start: 0.6998 (OUTLIER) cc_final: 0.6584 (mp0) REVERT: g 77 ARG cc_start: 0.7940 (OUTLIER) cc_final: 0.7357 (mtm110) REVERT: g 79 ILE cc_start: 0.8446 (mp) cc_final: 0.8217 (tt) REVERT: h 11 LYS cc_start: 0.8014 (mttt) cc_final: 0.7497 (mppt) REVERT: h 45 GLN cc_start: 0.5806 (mt0) cc_final: 0.5312 (mp10) REVERT: h 83 LYS cc_start: 0.8580 (OUTLIER) cc_final: 0.8223 (tttp) REVERT: h 94 THR cc_start: 0.7422 (m) cc_final: 0.7066 (p) REVERT: i 50 LEU cc_start: 0.7282 (OUTLIER) cc_final: 0.6950 (mp) REVERT: i 77 ARG cc_start: 0.8165 (OUTLIER) cc_final: 0.7480 (mtm180) REVERT: j 11 LYS cc_start: 0.8325 (mttt) cc_final: 0.7569 (mppt) REVERT: j 94 THR cc_start: 0.7406 (m) cc_final: 0.7090 (p) REVERT: l 11 LYS cc_start: 0.8222 (mttt) cc_final: 0.7689 (mtmm) REVERT: l 45 GLN cc_start: 0.6056 (mt0) cc_final: 0.5467 (mp10) REVERT: l 52 LEU cc_start: 0.8021 (tp) cc_final: 0.7713 (mt) REVERT: l 83 LYS cc_start: 0.8581 (ttmt) cc_final: 0.8310 (tttp) REVERT: m 101 GLU cc_start: 0.8312 (OUTLIER) cc_final: 0.7498 (tt0) REVERT: n 3 MET cc_start: 0.8524 (tpp) cc_final: 0.8034 (ttm) REVERT: n 101 GLU cc_start: 0.8120 (OUTLIER) cc_final: 0.7586 (tt0) REVERT: o 3 MET cc_start: 0.8586 (tpp) cc_final: 0.8261 (ttm) REVERT: o 48 SER cc_start: 0.8246 (p) cc_final: 0.7759 (t) REVERT: o 53 GLN cc_start: 0.8330 (OUTLIER) cc_final: 0.6873 (tm-30) REVERT: o 101 GLU cc_start: 0.8200 (OUTLIER) cc_final: 0.7542 (tt0) REVERT: o 116 ASP cc_start: 0.7984 (m-30) cc_final: 0.7713 (m-30) REVERT: p 53 GLN cc_start: 0.8464 (OUTLIER) cc_final: 0.8099 (tp40) REVERT: p 101 GLU cc_start: 0.8266 (OUTLIER) cc_final: 0.7476 (tt0) REVERT: p 129 ILE cc_start: 0.8305 (mt) cc_final: 0.8069 (mm) REVERT: q 18 ARG cc_start: 0.8041 (mtm-85) cc_final: 0.7590 (mtp180) REVERT: q 101 GLU cc_start: 0.8019 (OUTLIER) cc_final: 0.7508 (tt0) REVERT: r 18 ARG cc_start: 0.8050 (mtm-85) cc_final: 0.7622 (mtp85) REVERT: r 101 GLU cc_start: 0.7980 (OUTLIER) cc_final: 0.7458 (tt0) REVERT: s 101 GLU cc_start: 0.8038 (OUTLIER) cc_final: 0.7683 (tm-30) REVERT: t 16 ASP cc_start: 0.8222 (t0) cc_final: 0.7907 (t0) REVERT: t 18 ARG cc_start: 0.7733 (mtp85) cc_final: 0.7073 (mtp180) REVERT: t 101 GLU cc_start: 0.8039 (OUTLIER) cc_final: 0.7603 (tt0) REVERT: u 18 ARG cc_start: 0.8238 (mtm-85) cc_final: 0.7814 (mtp180) REVERT: u 101 GLU cc_start: 0.7949 (OUTLIER) cc_final: 0.7374 (tt0) REVERT: u 124 VAL cc_start: 0.8507 (OUTLIER) cc_final: 0.8287 (p) REVERT: v 18 ARG cc_start: 0.8106 (mtm-85) cc_final: 0.7756 (mtp85) REVERT: w 1 MET cc_start: 0.2900 (mtp) cc_final: 0.2513 (mtp) REVERT: w 78 LYS cc_start: 0.8541 (tppt) cc_final: 0.8230 (mmtt) REVERT: x 80 MET cc_start: 0.8827 (mmm) cc_final: 0.8566 (mmm) REVERT: y 78 LYS cc_start: 0.8560 (tppt) cc_final: 0.8272 (mmtt) REVERT: y 100 ASN cc_start: 0.7447 (m110) cc_final: 0.7193 (m110) REVERT: z 78 LYS cc_start: 0.8529 (tppt) cc_final: 0.8284 (mmtt) outliers start: 656 outliers final: 504 residues processed: 1837 average time/residue: 0.7042 time to fit residues: 2256.7877 Evaluate side-chains 1858 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 556 poor density : 1302 time to evaluate : 6.837 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 8 MET Chi-restraints excluded: chain 1 residue 18 ARG Chi-restraints excluded: chain 1 residue 27 ASP Chi-restraints excluded: chain 1 residue 28 ASP Chi-restraints excluded: chain 1 residue 31 THR Chi-restraints excluded: chain 1 residue 63 ILE Chi-restraints excluded: chain 1 residue 88 VAL Chi-restraints excluded: chain 1 residue 93 ASP Chi-restraints excluded: chain 1 residue 95 ILE Chi-restraints excluded: chain 1 residue 137 THR Chi-restraints excluded: chain 2 residue 8 MET Chi-restraints excluded: chain 2 residue 31 THR Chi-restraints excluded: chain 2 residue 88 VAL Chi-restraints excluded: chain 2 residue 93 ASP Chi-restraints excluded: chain 2 residue 95 ILE Chi-restraints excluded: chain 2 residue 100 ASN Chi-restraints excluded: chain 2 residue 133 GLU Chi-restraints excluded: chain 2 residue 137 THR Chi-restraints excluded: chain A residue 16 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain B residue 11 GLU Chi-restraints excluded: chain B residue 39 THR Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 76 GLU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 4 VAL Chi-restraints excluded: chain C residue 11 GLU Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 41 ILE Chi-restraints excluded: chain C residue 73 GLU Chi-restraints excluded: chain C residue 76 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 65 THR Chi-restraints excluded: chain D residue 76 GLU Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 41 ILE Chi-restraints excluded: chain E residue 76 GLU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 16 THR Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 41 ILE Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 72 VAL Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 103 VAL Chi-restraints excluded: chain G residue 113 ILE Chi-restraints excluded: chain G residue 127 THR Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 142 ASP Chi-restraints excluded: chain H residue 8 THR Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 72 VAL Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 106 GLU Chi-restraints excluded: chain H residue 113 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain I residue 8 THR Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 72 VAL Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 103 VAL Chi-restraints excluded: chain I residue 106 GLU Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 103 VAL Chi-restraints excluded: chain J residue 113 ILE Chi-restraints excluded: chain J residue 127 THR Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 142 ASP Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 72 VAL Chi-restraints excluded: chain K residue 103 VAL Chi-restraints excluded: chain K residue 113 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain L residue 103 VAL Chi-restraints excluded: chain L residue 113 ILE Chi-restraints excluded: chain L residue 127 THR Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain L residue 142 ASP Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 37 VAL Chi-restraints excluded: chain M residue 122 LEU Chi-restraints excluded: chain M residue 126 LEU Chi-restraints excluded: chain M residue 139 VAL Chi-restraints excluded: chain M residue 161 THR Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 171 THR Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 226 VAL Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain M residue 310 SER Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 22 THR Chi-restraints excluded: chain N residue 33 THR Chi-restraints excluded: chain N residue 122 LEU Chi-restraints excluded: chain N residue 126 LEU Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain N residue 171 THR Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 249 THR Chi-restraints excluded: chain N residue 253 ILE Chi-restraints excluded: chain N residue 259 LEU Chi-restraints excluded: chain N residue 293 LEU Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 23 ARG Chi-restraints excluded: chain O residue 24 ARG Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 76 GLN Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 139 VAL Chi-restraints excluded: chain O residue 161 THR Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 164 ILE Chi-restraints excluded: chain O residue 171 THR Chi-restraints excluded: chain O residue 191 MET Chi-restraints excluded: chain O residue 202 ASP Chi-restraints excluded: chain O residue 208 THR Chi-restraints excluded: chain O residue 245 HIS Chi-restraints excluded: chain O residue 249 THR Chi-restraints excluded: chain O residue 257 GLU Chi-restraints excluded: chain O residue 259 LEU Chi-restraints excluded: chain O residue 301 THR Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 23 ARG Chi-restraints excluded: chain P residue 33 THR Chi-restraints excluded: chain P residue 55 GLU Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 126 LEU Chi-restraints excluded: chain P residue 139 VAL Chi-restraints excluded: chain P residue 163 VAL Chi-restraints excluded: chain P residue 171 THR Chi-restraints excluded: chain P residue 184 THR Chi-restraints excluded: chain P residue 187 LEU Chi-restraints excluded: chain P residue 208 THR Chi-restraints excluded: chain P residue 226 VAL Chi-restraints excluded: chain P residue 245 HIS Chi-restraints excluded: chain P residue 253 ILE Chi-restraints excluded: chain P residue 257 GLU Chi-restraints excluded: chain P residue 259 LEU Chi-restraints excluded: chain P residue 288 MET Chi-restraints excluded: chain P residue 354 GLN Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 37 VAL Chi-restraints excluded: chain Q residue 55 GLU Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 126 LEU Chi-restraints excluded: chain Q residue 139 VAL Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 164 ILE Chi-restraints excluded: chain Q residue 171 THR Chi-restraints excluded: chain Q residue 208 THR Chi-restraints excluded: chain Q residue 224 SER Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 251 ILE Chi-restraints excluded: chain Q residue 259 LEU Chi-restraints excluded: chain Q residue 272 ASP Chi-restraints excluded: chain Q residue 381 THR Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 33 THR Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 126 LEU Chi-restraints excluded: chain R residue 139 VAL Chi-restraints excluded: chain R residue 145 ILE Chi-restraints excluded: chain R residue 161 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 164 ILE Chi-restraints excluded: chain R residue 171 THR Chi-restraints excluded: chain R residue 187 LEU Chi-restraints excluded: chain R residue 226 VAL Chi-restraints excluded: chain R residue 227 VAL Chi-restraints excluded: chain R residue 235 GLU Chi-restraints excluded: chain R residue 249 THR Chi-restraints excluded: chain R residue 251 ILE Chi-restraints excluded: chain R residue 259 LEU Chi-restraints excluded: chain R residue 293 LEU Chi-restraints excluded: chain R residue 381 THR Chi-restraints excluded: chain R residue 382 MET Chi-restraints excluded: chain S residue 10 THR Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 33 THR Chi-restraints excluded: chain S residue 50 TYR Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 85 VAL Chi-restraints excluded: chain S residue 123 ASP Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 195 MET Chi-restraints excluded: chain S residue 201 ASP Chi-restraints excluded: chain S residue 220 ILE Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 230 ILE Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 251 ILE Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 265 LEU Chi-restraints excluded: chain S residue 342 ILE Chi-restraints excluded: chain S residue 365 VAL Chi-restraints excluded: chain S residue 369 TYR Chi-restraints excluded: chain T residue 33 THR Chi-restraints excluded: chain T residue 50 TYR Chi-restraints excluded: chain T residue 57 GLU Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain T residue 123 ASP Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 198 ARG Chi-restraints excluded: chain T residue 201 ASP Chi-restraints excluded: chain T residue 226 VAL Chi-restraints excluded: chain T residue 230 ILE Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 251 ILE Chi-restraints excluded: chain T residue 260 VAL Chi-restraints excluded: chain T residue 295 ASN Chi-restraints excluded: chain T residue 301 THR Chi-restraints excluded: chain T residue 333 THR Chi-restraints excluded: chain T residue 342 ILE Chi-restraints excluded: chain T residue 365 VAL Chi-restraints excluded: chain U residue 33 THR Chi-restraints excluded: chain U residue 37 VAL Chi-restraints excluded: chain U residue 57 GLU Chi-restraints excluded: chain U residue 81 ILE Chi-restraints excluded: chain U residue 123 ASP Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 195 MET Chi-restraints excluded: chain U residue 201 ASP Chi-restraints excluded: chain U residue 208 THR Chi-restraints excluded: chain U residue 212 LYS Chi-restraints excluded: chain U residue 220 ILE Chi-restraints excluded: chain U residue 226 VAL Chi-restraints excluded: chain U residue 230 ILE Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 251 ILE Chi-restraints excluded: chain U residue 266 THR Chi-restraints excluded: chain U residue 301 THR Chi-restraints excluded: chain U residue 333 THR Chi-restraints excluded: chain U residue 375 TYR Chi-restraints excluded: chain V residue 32 LEU Chi-restraints excluded: chain V residue 33 THR Chi-restraints excluded: chain V residue 64 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 123 ASP Chi-restraints excluded: chain V residue 132 LEU Chi-restraints excluded: chain V residue 139 VAL Chi-restraints excluded: chain V residue 198 ARG Chi-restraints excluded: chain V residue 201 ASP Chi-restraints excluded: chain V residue 220 ILE Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 234 VAL Chi-restraints excluded: chain V residue 260 VAL Chi-restraints excluded: chain V residue 301 THR Chi-restraints excluded: chain V residue 365 VAL Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 50 TYR Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 81 ILE Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 123 ASP Chi-restraints excluded: chain W residue 132 LEU Chi-restraints excluded: chain W residue 137 GLU Chi-restraints excluded: chain W residue 139 VAL Chi-restraints excluded: chain W residue 157 ASP Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 195 MET Chi-restraints excluded: chain W residue 201 ASP Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 226 VAL Chi-restraints excluded: chain W residue 234 VAL Chi-restraints excluded: chain W residue 251 ILE Chi-restraints excluded: chain W residue 260 VAL Chi-restraints excluded: chain W residue 333 THR Chi-restraints excluded: chain W residue 342 ILE Chi-restraints excluded: chain W residue 365 VAL Chi-restraints excluded: chain X residue 17 THR Chi-restraints excluded: chain X residue 24 ARG Chi-restraints excluded: chain X residue 33 THR Chi-restraints excluded: chain X residue 50 TYR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 85 VAL Chi-restraints excluded: chain X residue 110 ILE Chi-restraints excluded: chain X residue 123 ASP Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 234 VAL Chi-restraints excluded: chain X residue 251 ILE Chi-restraints excluded: chain X residue 260 VAL Chi-restraints excluded: chain X residue 265 LEU Chi-restraints excluded: chain X residue 342 ILE Chi-restraints excluded: chain X residue 368 ARG Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 31 THR Chi-restraints excluded: chain Y residue 32 THR Chi-restraints excluded: chain Y residue 60 THR Chi-restraints excluded: chain Y residue 88 VAL Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 123 VAL Chi-restraints excluded: chain Y residue 126 GLU Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 32 THR Chi-restraints excluded: chain Z residue 53 GLN Chi-restraints excluded: chain Z residue 101 GLU Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain a residue 62 TYR Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 77 ARG Chi-restraints excluded: chain a residue 83 LYS Chi-restraints excluded: chain a residue 88 SER Chi-restraints excluded: chain a residue 89 THR Chi-restraints excluded: chain a residue 93 ARG Chi-restraints excluded: chain a residue 110 SER Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 9 ASP Chi-restraints excluded: chain b residue 12 THR Chi-restraints excluded: chain b residue 62 TYR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 83 LYS Chi-restraints excluded: chain b residue 88 SER Chi-restraints excluded: chain b residue 94 THR Chi-restraints excluded: chain c residue 62 TYR Chi-restraints excluded: chain c residue 75 THR Chi-restraints excluded: chain c residue 77 ARG Chi-restraints excluded: chain c residue 80 LEU Chi-restraints excluded: chain c residue 81 SER Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 89 THR Chi-restraints excluded: chain c residue 110 SER Chi-restraints excluded: chain c residue 128 VAL Chi-restraints excluded: chain d residue 4 ILE Chi-restraints excluded: chain d residue 9 ASP Chi-restraints excluded: chain d residue 12 THR Chi-restraints excluded: chain d residue 62 TYR Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain d residue 88 SER Chi-restraints excluded: chain e residue 50 LEU Chi-restraints excluded: chain e residue 62 TYR Chi-restraints excluded: chain e residue 79 ILE Chi-restraints excluded: chain e residue 81 SER Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 128 VAL Chi-restraints excluded: chain f residue 4 ILE Chi-restraints excluded: chain f residue 12 THR Chi-restraints excluded: chain f residue 20 VAL Chi-restraints excluded: chain f residue 36 VAL Chi-restraints excluded: chain f residue 62 TYR Chi-restraints excluded: chain f residue 80 LEU Chi-restraints excluded: chain f residue 88 SER Chi-restraints excluded: chain g residue 35 MET Chi-restraints excluded: chain g residue 60 GLU Chi-restraints excluded: chain g residue 62 TYR Chi-restraints excluded: chain g residue 75 THR Chi-restraints excluded: chain g residue 77 ARG Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 83 LYS Chi-restraints excluded: chain g residue 88 SER Chi-restraints excluded: chain g residue 89 THR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 9 ASP Chi-restraints excluded: chain h residue 12 THR Chi-restraints excluded: chain h residue 20 VAL Chi-restraints excluded: chain h residue 25 VAL Chi-restraints excluded: chain h residue 29 ILE Chi-restraints excluded: chain h residue 62 TYR Chi-restraints excluded: chain h residue 73 ASP Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 83 LYS Chi-restraints excluded: chain h residue 88 SER Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain i residue 62 TYR Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 77 ARG Chi-restraints excluded: chain i residue 81 SER Chi-restraints excluded: chain i residue 88 SER Chi-restraints excluded: chain i residue 89 THR Chi-restraints excluded: chain j residue 4 ILE Chi-restraints excluded: chain j residue 12 THR Chi-restraints excluded: chain j residue 20 VAL Chi-restraints excluded: chain j residue 25 VAL Chi-restraints excluded: chain j residue 37 ASP Chi-restraints excluded: chain j residue 62 TYR Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain j residue 88 SER Chi-restraints excluded: chain k residue 49 VAL Chi-restraints excluded: chain k residue 50 LEU Chi-restraints excluded: chain k residue 62 TYR Chi-restraints excluded: chain k residue 81 SER Chi-restraints excluded: chain k residue 88 SER Chi-restraints excluded: chain k residue 89 THR Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain l residue 12 THR Chi-restraints excluded: chain l residue 32 VAL Chi-restraints excluded: chain l residue 62 TYR Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 88 SER Chi-restraints excluded: chain l residue 109 SER Chi-restraints excluded: chain m residue 31 THR Chi-restraints excluded: chain m residue 32 THR Chi-restraints excluded: chain m residue 33 SER Chi-restraints excluded: chain m residue 48 SER Chi-restraints excluded: chain m residue 60 THR Chi-restraints excluded: chain m residue 93 ASP Chi-restraints excluded: chain m residue 101 GLU Chi-restraints excluded: chain m residue 123 VAL Chi-restraints excluded: chain m residue 126 GLU Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 32 THR Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 97 SER Chi-restraints excluded: chain n residue 101 GLU Chi-restraints excluded: chain n residue 123 VAL Chi-restraints excluded: chain n residue 142 LEU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 32 THR Chi-restraints excluded: chain o residue 53 GLN Chi-restraints excluded: chain o residue 101 GLU Chi-restraints excluded: chain o residue 123 VAL Chi-restraints excluded: chain p residue 31 THR Chi-restraints excluded: chain p residue 32 THR Chi-restraints excluded: chain p residue 33 SER Chi-restraints excluded: chain p residue 48 SER Chi-restraints excluded: chain p residue 53 GLN Chi-restraints excluded: chain p residue 60 THR Chi-restraints excluded: chain p residue 93 ASP Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 123 VAL Chi-restraints excluded: chain p residue 133 GLU Chi-restraints excluded: chain q residue 21 ILE Chi-restraints excluded: chain q residue 27 ASP Chi-restraints excluded: chain q residue 31 THR Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 93 ASP Chi-restraints excluded: chain q residue 101 GLU Chi-restraints excluded: chain q residue 117 SER Chi-restraints excluded: chain q residue 123 VAL Chi-restraints excluded: chain q residue 137 THR Chi-restraints excluded: chain r residue 21 ILE Chi-restraints excluded: chain r residue 31 THR Chi-restraints excluded: chain r residue 40 THR Chi-restraints excluded: chain r residue 63 ILE Chi-restraints excluded: chain r residue 71 THR Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 117 SER Chi-restraints excluded: chain r residue 123 VAL Chi-restraints excluded: chain r residue 137 THR Chi-restraints excluded: chain s residue 31 THR Chi-restraints excluded: chain s residue 40 THR Chi-restraints excluded: chain s residue 93 ASP Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 101 GLU Chi-restraints excluded: chain s residue 123 VAL Chi-restraints excluded: chain s residue 137 THR Chi-restraints excluded: chain s residue 141 LEU Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain t residue 21 ILE Chi-restraints excluded: chain t residue 31 THR Chi-restraints excluded: chain t residue 40 THR Chi-restraints excluded: chain t residue 52 SER Chi-restraints excluded: chain t residue 63 ILE Chi-restraints excluded: chain t residue 71 THR Chi-restraints excluded: chain t residue 93 ASP Chi-restraints excluded: chain t residue 101 GLU Chi-restraints excluded: chain t residue 117 SER Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 137 THR Chi-restraints excluded: chain u residue 21 ILE Chi-restraints excluded: chain u residue 31 THR Chi-restraints excluded: chain u residue 40 THR Chi-restraints excluded: chain u residue 63 ILE Chi-restraints excluded: chain u residue 71 THR Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 101 GLU Chi-restraints excluded: chain u residue 117 SER Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain u residue 124 VAL Chi-restraints excluded: chain u residue 137 THR Chi-restraints excluded: chain v residue 21 ILE Chi-restraints excluded: chain v residue 31 THR Chi-restraints excluded: chain v residue 40 THR Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 117 SER Chi-restraints excluded: chain v residue 123 VAL Chi-restraints excluded: chain v residue 137 THR Chi-restraints excluded: chain w residue 31 THR Chi-restraints excluded: chain w residue 37 ASP Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 93 ASP Chi-restraints excluded: chain w residue 95 ILE Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 133 GLU Chi-restraints excluded: chain w residue 137 THR Chi-restraints excluded: chain w residue 138 ILE Chi-restraints excluded: chain x residue 8 MET Chi-restraints excluded: chain x residue 27 ASP Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 31 THR Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 93 ASP Chi-restraints excluded: chain x residue 95 ILE Chi-restraints excluded: chain x residue 137 THR Chi-restraints excluded: chain y residue 8 MET Chi-restraints excluded: chain y residue 31 THR Chi-restraints excluded: chain y residue 36 VAL Chi-restraints excluded: chain y residue 37 ASP Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 95 ILE Chi-restraints excluded: chain y residue 111 GLN Chi-restraints excluded: chain y residue 133 GLU Chi-restraints excluded: chain y residue 137 THR Chi-restraints excluded: chain z residue 31 THR Chi-restraints excluded: chain z residue 32 THR Chi-restraints excluded: chain z residue 37 ASP Chi-restraints excluded: chain z residue 88 VAL Chi-restraints excluded: chain z residue 93 ASP Chi-restraints excluded: chain z residue 112 LYS Chi-restraints excluded: chain z residue 133 GLU Chi-restraints excluded: chain z residue 137 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1020 random chunks: chunk 951 optimal weight: 9.9990 chunk 111 optimal weight: 0.6980 chunk 562 optimal weight: 5.9990 chunk 720 optimal weight: 6.9990 chunk 558 optimal weight: 1.9990 chunk 830 optimal weight: 6.9990 chunk 551 optimal weight: 8.9990 chunk 983 optimal weight: 10.0000 chunk 615 optimal weight: 6.9990 chunk 599 optimal weight: 3.9990 chunk 453 optimal weight: 20.0000 overall best weight: 3.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 36 GLN ** M 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 76 GLN ** O 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 374 HIS ** P 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 180 HIS ** W 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 180 HIS a 124 ASN c 124 ASN ** d 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 124 ASN ** l 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 68 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7516 moved from start: 0.4563 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 80310 Z= 0.258 Angle : 0.659 14.928 109356 Z= 0.336 Chirality : 0.047 0.436 12528 Planarity : 0.005 0.067 14310 Dihedral : 7.616 59.999 11400 Min Nonbonded Distance : 2.392 Molprobity Statistics. All-atom Clashscore : 9.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.58 % Favored : 91.42 % Rotamer: Outliers : 7.32 % Allowed : 20.45 % Favored : 72.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.30 (0.08), residues: 10188 helix: -0.31 (0.11), residues: 2160 sheet: -0.10 (0.12), residues: 1950 loop : -2.64 (0.07), residues: 6078 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP a 40 HIS 0.007 0.001 HIS j 55 PHE 0.051 0.002 PHE 2 90 TYR 0.054 0.002 TYR V 87 ARG 0.005 0.000 ARG i 82 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1958 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 609 poor density : 1349 time to evaluate : 6.782 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: 1 1 MET cc_start: 0.3901 (mtp) cc_final: 0.3433 (mtp) REVERT: 1 19 ARG cc_start: 0.7698 (mtm-85) cc_final: 0.5733 (mpt180) REVERT: 1 100 ASN cc_start: 0.7579 (m-40) cc_final: 0.7303 (m-40) REVERT: 2 78 LYS cc_start: 0.8535 (tppt) cc_final: 0.8295 (mmtt) REVERT: A 28 ARG cc_start: 0.7418 (mmt180) cc_final: 0.5672 (tpt170) REVERT: B 11 GLU cc_start: 0.8073 (OUTLIER) cc_final: 0.7641 (pm20) REVERT: B 41 ILE cc_start: 0.7748 (OUTLIER) cc_final: 0.7368 (pt) REVERT: B 90 TYR cc_start: 0.7008 (m-10) cc_final: 0.6643 (m-10) REVERT: C 4 VAL cc_start: 0.7624 (OUTLIER) cc_final: 0.7293 (p) REVERT: C 11 GLU cc_start: 0.8081 (OUTLIER) cc_final: 0.7551 (pm20) REVERT: C 41 ILE cc_start: 0.7757 (OUTLIER) cc_final: 0.7379 (pt) REVERT: C 90 TYR cc_start: 0.6975 (m-10) cc_final: 0.6631 (m-10) REVERT: C 98 ASP cc_start: 0.6698 (m-30) cc_final: 0.6447 (t0) REVERT: E 1 MET cc_start: 0.5049 (tpt) cc_final: 0.4579 (tpt) REVERT: E 41 ILE cc_start: 0.7836 (OUTLIER) cc_final: 0.7319 (pt) REVERT: E 90 TYR cc_start: 0.7050 (m-10) cc_final: 0.6449 (m-10) REVERT: E 98 ASP cc_start: 0.6942 (m-30) cc_final: 0.6355 (t70) REVERT: F 28 ARG cc_start: 0.7438 (mmt180) cc_final: 0.5656 (tpt170) REVERT: G 137 ASP cc_start: 0.7955 (m-30) cc_final: 0.7482 (m-30) REVERT: H 113 ILE cc_start: 0.8726 (OUTLIER) cc_final: 0.8229 (pt) REVERT: H 137 ASP cc_start: 0.8120 (m-30) cc_final: 0.7745 (m-30) REVERT: I 113 ILE cc_start: 0.8709 (OUTLIER) cc_final: 0.8266 (pt) REVERT: I 137 ASP cc_start: 0.8129 (m-30) cc_final: 0.7768 (m-30) REVERT: J 137 ASP cc_start: 0.8127 (m-30) cc_final: 0.7875 (m-30) REVERT: K 137 ASP cc_start: 0.8137 (m-30) cc_final: 0.7898 (m-30) REVERT: L 137 ASP cc_start: 0.7963 (m-30) cc_final: 0.7510 (m-30) REVERT: M 87 TYR cc_start: 0.6317 (t80) cc_final: 0.5841 (t80) REVERT: N 87 TYR cc_start: 0.5917 (t80) cc_final: 0.5593 (t80) REVERT: N 122 LEU cc_start: 0.7265 (OUTLIER) cc_final: 0.7050 (pp) REVERT: N 207 TYR cc_start: 0.7926 (p90) cc_final: 0.7696 (p90) REVERT: N 253 ILE cc_start: 0.7741 (OUTLIER) cc_final: 0.7519 (mt) REVERT: N 259 LEU cc_start: 0.8268 (OUTLIER) cc_final: 0.7896 (tt) REVERT: N 293 LEU cc_start: 0.7999 (OUTLIER) cc_final: 0.7798 (tt) REVERT: N 382 MET cc_start: 0.8416 (ttp) cc_final: 0.8005 (ttt) REVERT: O 151 ASN cc_start: 0.7635 (m-40) cc_final: 0.6053 (p0) REVERT: O 327 LEU cc_start: 0.8267 (tp) cc_final: 0.7836 (pt) REVERT: O 382 MET cc_start: 0.8476 (ttp) cc_final: 0.8041 (ttt) REVERT: P 147 MET cc_start: 0.6770 (mtp) cc_final: 0.6192 (mtp) REVERT: P 151 ASN cc_start: 0.7283 (m-40) cc_final: 0.5931 (p0) REVERT: P 191 MET cc_start: 0.8542 (mtp) cc_final: 0.8323 (mmm) REVERT: P 207 TYR cc_start: 0.7815 (p90) cc_final: 0.7108 (p90) REVERT: P 259 LEU cc_start: 0.8188 (OUTLIER) cc_final: 0.7932 (tt) REVERT: P 354 GLN cc_start: 0.8160 (OUTLIER) cc_final: 0.7753 (mp10) REVERT: Q 207 TYR cc_start: 0.8034 (p90) cc_final: 0.7297 (p90) REVERT: Q 235 GLU cc_start: 0.6673 (OUTLIER) cc_final: 0.5714 (tp30) REVERT: Q 259 LEU cc_start: 0.8585 (OUTLIER) cc_final: 0.8201 (tt) REVERT: R 24 ARG cc_start: 0.7457 (pmt-80) cc_final: 0.6934 (mmm160) REVERT: R 259 LEU cc_start: 0.8450 (OUTLIER) cc_final: 0.8222 (tt) REVERT: R 293 LEU cc_start: 0.8010 (OUTLIER) cc_final: 0.7797 (tt) REVERT: S 81 ILE cc_start: 0.6483 (OUTLIER) cc_final: 0.5905 (mt) REVERT: S 123 ASP cc_start: 0.3655 (OUTLIER) cc_final: 0.3299 (m-30) REVERT: T 82 ARG cc_start: 0.6387 (mtm-85) cc_final: 0.5817 (mtp-110) REVERT: T 87 TYR cc_start: 0.4748 (t80) cc_final: 0.4500 (t80) REVERT: T 147 MET cc_start: 0.5097 (OUTLIER) cc_final: 0.4767 (mmm) REVERT: T 382 MET cc_start: 0.7441 (ptm) cc_final: 0.5897 (mmt) REVERT: U 82 ARG cc_start: 0.6439 (mtm-85) cc_final: 0.6033 (mtp-110) REVERT: U 245 HIS cc_start: 0.7825 (OUTLIER) cc_final: 0.7294 (m-70) REVERT: U 382 MET cc_start: 0.7435 (ptm) cc_final: 0.5348 (mmt) REVERT: V 64 THR cc_start: 0.5818 (OUTLIER) cc_final: 0.5502 (p) REVERT: V 198 ARG cc_start: 0.6822 (OUTLIER) cc_final: 0.6539 (mmp-170) REVERT: W 245 HIS cc_start: 0.8082 (OUTLIER) cc_final: 0.7701 (m-70) REVERT: W 382 MET cc_start: 0.7511 (ttp) cc_final: 0.7255 (ttm) REVERT: X 24 ARG cc_start: 0.6822 (OUTLIER) cc_final: 0.6291 (mmm-85) REVERT: X 382 MET cc_start: 0.6608 (ttm) cc_final: 0.5626 (mmt) REVERT: Y 16 ASP cc_start: 0.8038 (t0) cc_final: 0.7794 (t0) REVERT: Y 48 SER cc_start: 0.8341 (p) cc_final: 0.7823 (t) REVERT: Y 101 GLU cc_start: 0.8129 (OUTLIER) cc_final: 0.7688 (tt0) REVERT: Y 129 ILE cc_start: 0.8300 (mt) cc_final: 0.8054 (mm) REVERT: Z 3 MET cc_start: 0.8497 (tpp) cc_final: 0.8245 (ttm) REVERT: Z 48 SER cc_start: 0.8246 (p) cc_final: 0.7776 (t) REVERT: Z 53 GLN cc_start: 0.8289 (OUTLIER) cc_final: 0.6797 (tm-30) REVERT: Z 56 ASP cc_start: 0.8031 (OUTLIER) cc_final: 0.7539 (m-30) REVERT: Z 101 GLU cc_start: 0.8155 (OUTLIER) cc_final: 0.7655 (tt0) REVERT: Z 116 ASP cc_start: 0.7943 (m-30) cc_final: 0.7660 (m-30) REVERT: a 77 ARG cc_start: 0.7969 (OUTLIER) cc_final: 0.7256 (ttm110) REVERT: b 45 GLN cc_start: 0.6025 (mt0) cc_final: 0.5682 (mt0) REVERT: b 52 LEU cc_start: 0.8085 (tp) cc_final: 0.7771 (mt) REVERT: b 59 ARG cc_start: 0.7267 (tpp80) cc_final: 0.6823 (tpp-160) REVERT: b 83 LYS cc_start: 0.8452 (ttmt) cc_final: 0.8148 (tttp) REVERT: b 94 THR cc_start: 0.7573 (OUTLIER) cc_final: 0.7147 (p) REVERT: c 17 PHE cc_start: 0.6933 (m-80) cc_final: 0.6648 (m-80) REVERT: c 77 ARG cc_start: 0.8109 (OUTLIER) cc_final: 0.7523 (mtm180) REVERT: c 123 LEU cc_start: 0.7534 (mt) cc_final: 0.7293 (mt) REVERT: d 73 ASP cc_start: 0.6395 (OUTLIER) cc_final: 0.5813 (p0) REVERT: d 94 THR cc_start: 0.7231 (m) cc_final: 0.6729 (p) REVERT: e 16 GLU cc_start: 0.7265 (pm20) cc_final: 0.6330 (tt0) REVERT: f 11 LYS cc_start: 0.8157 (mttt) cc_final: 0.7598 (mtmm) REVERT: f 45 GLN cc_start: 0.5699 (mt0) cc_final: 0.5187 (mp10) REVERT: f 62 TYR cc_start: 0.5887 (OUTLIER) cc_final: 0.5241 (t80) REVERT: f 83 LYS cc_start: 0.8460 (ttmt) cc_final: 0.8243 (tttp) REVERT: g 77 ARG cc_start: 0.7948 (OUTLIER) cc_final: 0.7369 (mtm110) REVERT: g 79 ILE cc_start: 0.8452 (mp) cc_final: 0.8233 (tt) REVERT: h 11 LYS cc_start: 0.7981 (mttt) cc_final: 0.7471 (mppt) REVERT: h 45 GLN cc_start: 0.5857 (mt0) cc_final: 0.5586 (mm-40) REVERT: h 83 LYS cc_start: 0.8562 (OUTLIER) cc_final: 0.8223 (tttp) REVERT: h 94 THR cc_start: 0.7402 (m) cc_final: 0.7033 (p) REVERT: i 50 LEU cc_start: 0.7255 (OUTLIER) cc_final: 0.6974 (mp) REVERT: i 77 ARG cc_start: 0.8144 (OUTLIER) cc_final: 0.7531 (mtm180) REVERT: j 11 LYS cc_start: 0.8295 (mttt) cc_final: 0.7582 (mppt) REVERT: j 45 GLN cc_start: 0.5659 (mt0) cc_final: 0.5135 (mp10) REVERT: j 94 THR cc_start: 0.7386 (m) cc_final: 0.7073 (p) REVERT: k 52 LEU cc_start: 0.8129 (tt) cc_final: 0.7605 (tt) REVERT: l 11 LYS cc_start: 0.8160 (mttt) cc_final: 0.7589 (mtmm) REVERT: l 45 GLN cc_start: 0.5977 (mt0) cc_final: 0.5388 (mp10) REVERT: l 52 LEU cc_start: 0.7996 (tp) cc_final: 0.7738 (mt) REVERT: l 83 LYS cc_start: 0.8490 (ttmt) cc_final: 0.8228 (tttp) REVERT: m 101 GLU cc_start: 0.8306 (OUTLIER) cc_final: 0.7482 (tt0) REVERT: n 3 MET cc_start: 0.8493 (tpp) cc_final: 0.8027 (ttm) REVERT: n 101 GLU cc_start: 0.8032 (OUTLIER) cc_final: 0.7545 (tt0) REVERT: o 3 MET cc_start: 0.8534 (tpp) cc_final: 0.8212 (ttm) REVERT: o 48 SER cc_start: 0.8282 (p) cc_final: 0.7756 (t) REVERT: o 53 GLN cc_start: 0.8323 (OUTLIER) cc_final: 0.6838 (tm-30) REVERT: o 101 GLU cc_start: 0.8160 (OUTLIER) cc_final: 0.7683 (tt0) REVERT: o 116 ASP cc_start: 0.7931 (m-30) cc_final: 0.7621 (m-30) REVERT: p 53 GLN cc_start: 0.8404 (OUTLIER) cc_final: 0.8031 (tp40) REVERT: p 101 GLU cc_start: 0.8264 (OUTLIER) cc_final: 0.7460 (tt0) REVERT: p 129 ILE cc_start: 0.8252 (mt) cc_final: 0.8004 (mm) REVERT: q 18 ARG cc_start: 0.8043 (mtm-85) cc_final: 0.7569 (mtp180) REVERT: q 101 GLU cc_start: 0.7965 (OUTLIER) cc_final: 0.7467 (tt0) REVERT: q 141 LEU cc_start: 0.8680 (mt) cc_final: 0.8415 (mp) REVERT: r 18 ARG cc_start: 0.8046 (mtm-85) cc_final: 0.7578 (mtp85) REVERT: r 101 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.7432 (tt0) REVERT: s 101 GLU cc_start: 0.7944 (OUTLIER) cc_final: 0.7597 (tm-30) REVERT: t 18 ARG cc_start: 0.7703 (mtp85) cc_final: 0.6995 (mtp180) REVERT: t 101 GLU cc_start: 0.7971 (OUTLIER) cc_final: 0.7515 (tt0) REVERT: u 18 ARG cc_start: 0.8256 (mtm-85) cc_final: 0.7788 (mtp180) REVERT: u 101 GLU cc_start: 0.7920 (OUTLIER) cc_final: 0.7339 (tt0) REVERT: u 124 VAL cc_start: 0.8412 (OUTLIER) cc_final: 0.8161 (p) REVERT: v 18 ARG cc_start: 0.8069 (mtm-85) cc_final: 0.7712 (mtp85) REVERT: w 78 LYS cc_start: 0.8544 (tppt) cc_final: 0.8258 (mmtt) REVERT: x 80 MET cc_start: 0.8829 (mmm) cc_final: 0.8586 (mmm) REVERT: y 41 MET cc_start: 0.7968 (tpp) cc_final: 0.7744 (tpp) REVERT: y 78 LYS cc_start: 0.8560 (tppt) cc_final: 0.8274 (mmtt) REVERT: y 100 ASN cc_start: 0.7397 (m110) cc_final: 0.7164 (m110) REVERT: z 78 LYS cc_start: 0.8523 (tppt) cc_final: 0.8280 (mmtt) outliers start: 609 outliers final: 497 residues processed: 1800 average time/residue: 0.7258 time to fit residues: 2286.5457 Evaluate side-chains 1851 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 548 poor density : 1303 time to evaluate : 6.839 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 8 MET Chi-restraints excluded: chain 1 residue 18 ARG Chi-restraints excluded: chain 1 residue 27 ASP Chi-restraints excluded: chain 1 residue 28 ASP Chi-restraints excluded: chain 1 residue 31 THR Chi-restraints excluded: chain 1 residue 63 ILE Chi-restraints excluded: chain 1 residue 88 VAL Chi-restraints excluded: chain 1 residue 93 ASP Chi-restraints excluded: chain 1 residue 95 ILE Chi-restraints excluded: chain 1 residue 137 THR Chi-restraints excluded: chain 2 residue 8 MET Chi-restraints excluded: chain 2 residue 31 THR Chi-restraints excluded: chain 2 residue 37 ASP Chi-restraints excluded: chain 2 residue 88 VAL Chi-restraints excluded: chain 2 residue 93 ASP Chi-restraints excluded: chain 2 residue 95 ILE Chi-restraints excluded: chain 2 residue 100 ASN Chi-restraints excluded: chain 2 residue 124 VAL Chi-restraints excluded: chain 2 residue 133 GLU Chi-restraints excluded: chain 2 residue 137 THR Chi-restraints excluded: chain A residue 16 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain B residue 11 GLU Chi-restraints excluded: chain B residue 39 THR Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 76 GLU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 4 VAL Chi-restraints excluded: chain C residue 11 GLU Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 41 ILE Chi-restraints excluded: chain C residue 73 GLU Chi-restraints excluded: chain C residue 76 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 65 THR Chi-restraints excluded: chain D residue 76 GLU Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 41 ILE Chi-restraints excluded: chain E residue 76 GLU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 16 THR Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 72 VAL Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 103 VAL Chi-restraints excluded: chain G residue 113 ILE Chi-restraints excluded: chain G residue 127 THR Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 142 ASP Chi-restraints excluded: chain H residue 8 THR Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 72 VAL Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 113 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain I residue 8 THR Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 72 VAL Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 103 VAL Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 142 ASP Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 103 VAL Chi-restraints excluded: chain J residue 113 ILE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 142 ASP Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 72 VAL Chi-restraints excluded: chain K residue 103 VAL Chi-restraints excluded: chain K residue 113 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 142 ASP Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain L residue 103 VAL Chi-restraints excluded: chain L residue 113 ILE Chi-restraints excluded: chain L residue 127 THR Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain L residue 142 ASP Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 37 VAL Chi-restraints excluded: chain M residue 122 LEU Chi-restraints excluded: chain M residue 126 LEU Chi-restraints excluded: chain M residue 139 VAL Chi-restraints excluded: chain M residue 161 THR Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 171 THR Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 226 VAL Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain M residue 310 SER Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 22 THR Chi-restraints excluded: chain N residue 33 THR Chi-restraints excluded: chain N residue 122 LEU Chi-restraints excluded: chain N residue 126 LEU Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain N residue 171 THR Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 245 HIS Chi-restraints excluded: chain N residue 249 THR Chi-restraints excluded: chain N residue 251 ILE Chi-restraints excluded: chain N residue 253 ILE Chi-restraints excluded: chain N residue 259 LEU Chi-restraints excluded: chain N residue 293 LEU Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 23 ARG Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 76 GLN Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 139 VAL Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 164 ILE Chi-restraints excluded: chain O residue 171 THR Chi-restraints excluded: chain O residue 191 MET Chi-restraints excluded: chain O residue 202 ASP Chi-restraints excluded: chain O residue 245 HIS Chi-restraints excluded: chain O residue 249 THR Chi-restraints excluded: chain O residue 257 GLU Chi-restraints excluded: chain O residue 301 THR Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 23 ARG Chi-restraints excluded: chain P residue 33 THR Chi-restraints excluded: chain P residue 55 GLU Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 126 LEU Chi-restraints excluded: chain P residue 163 VAL Chi-restraints excluded: chain P residue 171 THR Chi-restraints excluded: chain P residue 184 THR Chi-restraints excluded: chain P residue 187 LEU Chi-restraints excluded: chain P residue 226 VAL Chi-restraints excluded: chain P residue 245 HIS Chi-restraints excluded: chain P residue 249 THR Chi-restraints excluded: chain P residue 257 GLU Chi-restraints excluded: chain P residue 259 LEU Chi-restraints excluded: chain P residue 288 MET Chi-restraints excluded: chain P residue 354 GLN Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 37 VAL Chi-restraints excluded: chain Q residue 55 GLU Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 126 LEU Chi-restraints excluded: chain Q residue 139 VAL Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 164 ILE Chi-restraints excluded: chain Q residue 171 THR Chi-restraints excluded: chain Q residue 224 SER Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 235 GLU Chi-restraints excluded: chain Q residue 251 ILE Chi-restraints excluded: chain Q residue 259 LEU Chi-restraints excluded: chain Q residue 272 ASP Chi-restraints excluded: chain Q residue 359 ILE Chi-restraints excluded: chain Q residue 381 THR Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 33 THR Chi-restraints excluded: chain R residue 37 VAL Chi-restraints excluded: chain R residue 104 ILE Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 126 LEU Chi-restraints excluded: chain R residue 139 VAL Chi-restraints excluded: chain R residue 145 ILE Chi-restraints excluded: chain R residue 161 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 164 ILE Chi-restraints excluded: chain R residue 171 THR Chi-restraints excluded: chain R residue 187 LEU Chi-restraints excluded: chain R residue 208 THR Chi-restraints excluded: chain R residue 226 VAL Chi-restraints excluded: chain R residue 227 VAL Chi-restraints excluded: chain R residue 249 THR Chi-restraints excluded: chain R residue 251 ILE Chi-restraints excluded: chain R residue 259 LEU Chi-restraints excluded: chain R residue 293 LEU Chi-restraints excluded: chain R residue 381 THR Chi-restraints excluded: chain S residue 10 THR Chi-restraints excluded: chain S residue 13 THR Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 33 THR Chi-restraints excluded: chain S residue 41 VAL Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 85 VAL Chi-restraints excluded: chain S residue 123 ASP Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 195 MET Chi-restraints excluded: chain S residue 201 ASP Chi-restraints excluded: chain S residue 220 ILE Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 230 ILE Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 251 ILE Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 265 LEU Chi-restraints excluded: chain S residue 342 ILE Chi-restraints excluded: chain S residue 369 TYR Chi-restraints excluded: chain T residue 33 THR Chi-restraints excluded: chain T residue 50 TYR Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain T residue 123 ASP Chi-restraints excluded: chain T residue 147 MET Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 198 ARG Chi-restraints excluded: chain T residue 201 ASP Chi-restraints excluded: chain T residue 208 THR Chi-restraints excluded: chain T residue 226 VAL Chi-restraints excluded: chain T residue 230 ILE Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 251 ILE Chi-restraints excluded: chain T residue 260 VAL Chi-restraints excluded: chain T residue 333 THR Chi-restraints excluded: chain T residue 342 ILE Chi-restraints excluded: chain T residue 365 VAL Chi-restraints excluded: chain U residue 33 THR Chi-restraints excluded: chain U residue 37 VAL Chi-restraints excluded: chain U residue 81 ILE Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 90 THR Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 201 ASP Chi-restraints excluded: chain U residue 212 LYS Chi-restraints excluded: chain U residue 220 ILE Chi-restraints excluded: chain U residue 226 VAL Chi-restraints excluded: chain U residue 230 ILE Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 245 HIS Chi-restraints excluded: chain U residue 251 ILE Chi-restraints excluded: chain U residue 333 THR Chi-restraints excluded: chain U residue 375 TYR Chi-restraints excluded: chain V residue 31 ILE Chi-restraints excluded: chain V residue 32 LEU Chi-restraints excluded: chain V residue 33 THR Chi-restraints excluded: chain V residue 64 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 123 ASP Chi-restraints excluded: chain V residue 198 ARG Chi-restraints excluded: chain V residue 201 ASP Chi-restraints excluded: chain V residue 220 ILE Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 234 VAL Chi-restraints excluded: chain V residue 251 ILE Chi-restraints excluded: chain V residue 260 VAL Chi-restraints excluded: chain V residue 365 VAL Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 37 VAL Chi-restraints excluded: chain W residue 50 TYR Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 81 ILE Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 123 ASP Chi-restraints excluded: chain W residue 132 LEU Chi-restraints excluded: chain W residue 137 GLU Chi-restraints excluded: chain W residue 139 VAL Chi-restraints excluded: chain W residue 157 ASP Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 195 MET Chi-restraints excluded: chain W residue 201 ASP Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 234 VAL Chi-restraints excluded: chain W residue 245 HIS Chi-restraints excluded: chain W residue 251 ILE Chi-restraints excluded: chain W residue 260 VAL Chi-restraints excluded: chain W residue 333 THR Chi-restraints excluded: chain W residue 342 ILE Chi-restraints excluded: chain W residue 365 VAL Chi-restraints excluded: chain X residue 17 THR Chi-restraints excluded: chain X residue 24 ARG Chi-restraints excluded: chain X residue 33 THR Chi-restraints excluded: chain X residue 50 TYR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 123 ASP Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 226 VAL Chi-restraints excluded: chain X residue 234 VAL Chi-restraints excluded: chain X residue 251 ILE Chi-restraints excluded: chain X residue 260 VAL Chi-restraints excluded: chain X residue 342 ILE Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 31 THR Chi-restraints excluded: chain Y residue 32 THR Chi-restraints excluded: chain Y residue 60 THR Chi-restraints excluded: chain Y residue 88 VAL Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 123 VAL Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 32 THR Chi-restraints excluded: chain Z residue 53 GLN Chi-restraints excluded: chain Z residue 56 ASP Chi-restraints excluded: chain Z residue 101 GLU Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain a residue 62 TYR Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 77 ARG Chi-restraints excluded: chain a residue 88 SER Chi-restraints excluded: chain a residue 89 THR Chi-restraints excluded: chain a residue 93 ARG Chi-restraints excluded: chain a residue 110 SER Chi-restraints excluded: chain a residue 128 VAL Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 9 ASP Chi-restraints excluded: chain b residue 12 THR Chi-restraints excluded: chain b residue 62 TYR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 88 SER Chi-restraints excluded: chain b residue 94 THR Chi-restraints excluded: chain c residue 62 TYR Chi-restraints excluded: chain c residue 75 THR Chi-restraints excluded: chain c residue 77 ARG Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 80 LEU Chi-restraints excluded: chain c residue 81 SER Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 89 THR Chi-restraints excluded: chain c residue 110 SER Chi-restraints excluded: chain c residue 128 VAL Chi-restraints excluded: chain d residue 4 ILE Chi-restraints excluded: chain d residue 9 ASP Chi-restraints excluded: chain d residue 12 THR Chi-restraints excluded: chain d residue 62 TYR Chi-restraints excluded: chain d residue 73 ASP Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain d residue 88 SER Chi-restraints excluded: chain e residue 50 LEU Chi-restraints excluded: chain e residue 62 TYR Chi-restraints excluded: chain e residue 79 ILE Chi-restraints excluded: chain e residue 81 SER Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 128 VAL Chi-restraints excluded: chain f residue 4 ILE Chi-restraints excluded: chain f residue 12 THR Chi-restraints excluded: chain f residue 36 VAL Chi-restraints excluded: chain f residue 37 ASP Chi-restraints excluded: chain f residue 62 TYR Chi-restraints excluded: chain f residue 80 LEU Chi-restraints excluded: chain f residue 88 SER Chi-restraints excluded: chain f residue 109 SER Chi-restraints excluded: chain g residue 35 MET Chi-restraints excluded: chain g residue 62 TYR Chi-restraints excluded: chain g residue 75 THR Chi-restraints excluded: chain g residue 77 ARG Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 83 LYS Chi-restraints excluded: chain g residue 88 SER Chi-restraints excluded: chain g residue 89 THR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 9 ASP Chi-restraints excluded: chain h residue 12 THR Chi-restraints excluded: chain h residue 62 TYR Chi-restraints excluded: chain h residue 73 ASP Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 83 LYS Chi-restraints excluded: chain h residue 88 SER Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain i residue 62 TYR Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 77 ARG Chi-restraints excluded: chain i residue 81 SER Chi-restraints excluded: chain i residue 88 SER Chi-restraints excluded: chain i residue 89 THR Chi-restraints excluded: chain i residue 128 VAL Chi-restraints excluded: chain j residue 4 ILE Chi-restraints excluded: chain j residue 12 THR Chi-restraints excluded: chain j residue 25 VAL Chi-restraints excluded: chain j residue 37 ASP Chi-restraints excluded: chain j residue 62 TYR Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain j residue 88 SER Chi-restraints excluded: chain k residue 50 LEU Chi-restraints excluded: chain k residue 62 TYR Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 81 SER Chi-restraints excluded: chain k residue 88 SER Chi-restraints excluded: chain k residue 89 THR Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain l residue 12 THR Chi-restraints excluded: chain l residue 32 VAL Chi-restraints excluded: chain l residue 62 TYR Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 87 VAL Chi-restraints excluded: chain l residue 88 SER Chi-restraints excluded: chain l residue 109 SER Chi-restraints excluded: chain m residue 31 THR Chi-restraints excluded: chain m residue 32 THR Chi-restraints excluded: chain m residue 33 SER Chi-restraints excluded: chain m residue 48 SER Chi-restraints excluded: chain m residue 60 THR Chi-restraints excluded: chain m residue 88 VAL Chi-restraints excluded: chain m residue 93 ASP Chi-restraints excluded: chain m residue 101 GLU Chi-restraints excluded: chain m residue 123 VAL Chi-restraints excluded: chain m residue 126 GLU Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 32 THR Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 97 SER Chi-restraints excluded: chain n residue 101 GLU Chi-restraints excluded: chain n residue 123 VAL Chi-restraints excluded: chain n residue 142 LEU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 32 THR Chi-restraints excluded: chain o residue 53 GLN Chi-restraints excluded: chain o residue 101 GLU Chi-restraints excluded: chain o residue 123 VAL Chi-restraints excluded: chain p residue 31 THR Chi-restraints excluded: chain p residue 32 THR Chi-restraints excluded: chain p residue 33 SER Chi-restraints excluded: chain p residue 37 ASP Chi-restraints excluded: chain p residue 48 SER Chi-restraints excluded: chain p residue 53 GLN Chi-restraints excluded: chain p residue 60 THR Chi-restraints excluded: chain p residue 93 ASP Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 123 VAL Chi-restraints excluded: chain p residue 133 GLU Chi-restraints excluded: chain q residue 21 ILE Chi-restraints excluded: chain q residue 27 ASP Chi-restraints excluded: chain q residue 31 THR Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 93 ASP Chi-restraints excluded: chain q residue 101 GLU Chi-restraints excluded: chain q residue 117 SER Chi-restraints excluded: chain q residue 123 VAL Chi-restraints excluded: chain q residue 137 THR Chi-restraints excluded: chain r residue 21 ILE Chi-restraints excluded: chain r residue 40 THR Chi-restraints excluded: chain r residue 63 ILE Chi-restraints excluded: chain r residue 71 THR Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 123 VAL Chi-restraints excluded: chain r residue 137 THR Chi-restraints excluded: chain s residue 21 ILE Chi-restraints excluded: chain s residue 31 THR Chi-restraints excluded: chain s residue 63 ILE Chi-restraints excluded: chain s residue 93 ASP Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 101 GLU Chi-restraints excluded: chain s residue 123 VAL Chi-restraints excluded: chain s residue 137 THR Chi-restraints excluded: chain t residue 21 ILE Chi-restraints excluded: chain t residue 31 THR Chi-restraints excluded: chain t residue 40 THR Chi-restraints excluded: chain t residue 52 SER Chi-restraints excluded: chain t residue 63 ILE Chi-restraints excluded: chain t residue 71 THR Chi-restraints excluded: chain t residue 93 ASP Chi-restraints excluded: chain t residue 101 GLU Chi-restraints excluded: chain t residue 117 SER Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 137 THR Chi-restraints excluded: chain u residue 21 ILE Chi-restraints excluded: chain u residue 31 THR Chi-restraints excluded: chain u residue 63 ILE Chi-restraints excluded: chain u residue 71 THR Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 101 GLU Chi-restraints excluded: chain u residue 117 SER Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain u residue 124 VAL Chi-restraints excluded: chain u residue 137 THR Chi-restraints excluded: chain v residue 21 ILE Chi-restraints excluded: chain v residue 31 THR Chi-restraints excluded: chain v residue 40 THR Chi-restraints excluded: chain v residue 52 SER Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 117 SER Chi-restraints excluded: chain v residue 123 VAL Chi-restraints excluded: chain v residue 137 THR Chi-restraints excluded: chain w residue 28 ASP Chi-restraints excluded: chain w residue 31 THR Chi-restraints excluded: chain w residue 37 ASP Chi-restraints excluded: chain w residue 63 ILE Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 93 ASP Chi-restraints excluded: chain w residue 95 ILE Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 133 GLU Chi-restraints excluded: chain w residue 137 THR Chi-restraints excluded: chain w residue 138 ILE Chi-restraints excluded: chain x residue 8 MET Chi-restraints excluded: chain x residue 27 ASP Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 31 THR Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 93 ASP Chi-restraints excluded: chain x residue 95 ILE Chi-restraints excluded: chain x residue 133 GLU Chi-restraints excluded: chain x residue 137 THR Chi-restraints excluded: chain y residue 8 MET Chi-restraints excluded: chain y residue 31 THR Chi-restraints excluded: chain y residue 37 ASP Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 95 ILE Chi-restraints excluded: chain y residue 133 GLU Chi-restraints excluded: chain y residue 137 THR Chi-restraints excluded: chain z residue 28 ASP Chi-restraints excluded: chain z residue 31 THR Chi-restraints excluded: chain z residue 32 THR Chi-restraints excluded: chain z residue 37 ASP Chi-restraints excluded: chain z residue 63 ILE Chi-restraints excluded: chain z residue 88 VAL Chi-restraints excluded: chain z residue 93 ASP Chi-restraints excluded: chain z residue 112 LYS Chi-restraints excluded: chain z residue 133 GLU Chi-restraints excluded: chain z residue 137 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1020 random chunks: chunk 608 optimal weight: 6.9990 chunk 392 optimal weight: 0.8980 chunk 587 optimal weight: 10.0000 chunk 296 optimal weight: 7.9990 chunk 193 optimal weight: 10.0000 chunk 190 optimal weight: 0.7980 chunk 625 optimal weight: 10.0000 chunk 669 optimal weight: 9.9990 chunk 486 optimal weight: 5.9990 chunk 91 optimal weight: 10.0000 chunk 772 optimal weight: 6.9990 overall best weight: 4.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: M 76 GLN ** M 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 168 HIS ** P 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 180 HIS U 245 HIS V 180 HIS ** V 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 112 ASN ** W 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 180 HIS a 124 ASN e 124 ASN j 55 HIS ** l 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 100 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7525 moved from start: 0.4694 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 80310 Z= 0.276 Angle : 0.668 15.529 109356 Z= 0.341 Chirality : 0.047 0.246 12528 Planarity : 0.005 0.065 14310 Dihedral : 7.573 59.992 11391 Min Nonbonded Distance : 2.376 Molprobity Statistics. All-atom Clashscore : 10.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.96 % Favored : 91.04 % Rotamer: Outliers : 7.44 % Allowed : 20.61 % Favored : 71.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.30 (0.08), residues: 10188 helix: -0.11 (0.12), residues: 2052 sheet: -0.07 (0.13), residues: 1746 loop : -2.62 (0.07), residues: 6390 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP a 40 HIS 0.007 0.001 HIS j 55 PHE 0.048 0.002 PHE 2 90 TYR 0.054 0.002 TYR O 87 ARG 0.006 0.000 ARG g 82 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1954 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 619 poor density : 1335 time to evaluate : 6.858 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: 1 1 MET cc_start: 0.3777 (mtp) cc_final: 0.3344 (mtp) REVERT: 1 19 ARG cc_start: 0.7714 (mtm-85) cc_final: 0.5737 (mpt180) REVERT: 1 100 ASN cc_start: 0.7588 (m-40) cc_final: 0.7293 (m-40) REVERT: 2 78 LYS cc_start: 0.8535 (tppt) cc_final: 0.8306 (mmtt) REVERT: A 28 ARG cc_start: 0.7394 (mmt180) cc_final: 0.5621 (tpt170) REVERT: B 11 GLU cc_start: 0.8116 (OUTLIER) cc_final: 0.7697 (pm20) REVERT: B 90 TYR cc_start: 0.7002 (m-10) cc_final: 0.6648 (m-10) REVERT: C 4 VAL cc_start: 0.7621 (OUTLIER) cc_final: 0.7257 (p) REVERT: C 11 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7566 (pm20) REVERT: C 90 TYR cc_start: 0.6990 (m-10) cc_final: 0.6635 (m-10) REVERT: C 98 ASP cc_start: 0.6693 (m-30) cc_final: 0.6452 (t0) REVERT: E 1 MET cc_start: 0.5060 (tpt) cc_final: 0.4546 (tpt) REVERT: E 90 TYR cc_start: 0.7059 (m-10) cc_final: 0.6466 (m-10) REVERT: E 98 ASP cc_start: 0.6953 (m-30) cc_final: 0.6359 (t70) REVERT: F 28 ARG cc_start: 0.7428 (mmt180) cc_final: 0.5667 (tpt170) REVERT: F 41 ILE cc_start: 0.7862 (OUTLIER) cc_final: 0.7409 (pt) REVERT: G 137 ASP cc_start: 0.7974 (m-30) cc_final: 0.7500 (m-30) REVERT: H 113 ILE cc_start: 0.8727 (OUTLIER) cc_final: 0.8233 (pt) REVERT: H 137 ASP cc_start: 0.8137 (m-30) cc_final: 0.7765 (m-30) REVERT: I 106 GLU cc_start: 0.6265 (OUTLIER) cc_final: 0.5753 (tt0) REVERT: I 113 ILE cc_start: 0.8722 (OUTLIER) cc_final: 0.8272 (pt) REVERT: I 137 ASP cc_start: 0.8148 (m-30) cc_final: 0.7784 (m-30) REVERT: J 137 ASP cc_start: 0.8148 (m-30) cc_final: 0.7893 (m-30) REVERT: K 137 ASP cc_start: 0.8160 (m-30) cc_final: 0.7907 (m-30) REVERT: L 137 ASP cc_start: 0.7958 (m-30) cc_final: 0.7495 (m-30) REVERT: N 87 TYR cc_start: 0.6142 (t80) cc_final: 0.5754 (t80) REVERT: N 253 ILE cc_start: 0.7811 (OUTLIER) cc_final: 0.7575 (mt) REVERT: N 257 GLU cc_start: 0.7048 (pm20) cc_final: 0.6832 (pm20) REVERT: N 259 LEU cc_start: 0.8261 (OUTLIER) cc_final: 0.7923 (tt) REVERT: N 293 LEU cc_start: 0.8024 (OUTLIER) cc_final: 0.7820 (tt) REVERT: N 382 MET cc_start: 0.8398 (ttp) cc_final: 0.7960 (ttt) REVERT: O 24 ARG cc_start: 0.7353 (OUTLIER) cc_final: 0.6694 (mtp180) REVERT: O 151 ASN cc_start: 0.7594 (m-40) cc_final: 0.5993 (p0) REVERT: O 327 LEU cc_start: 0.8270 (tp) cc_final: 0.7838 (pt) REVERT: O 382 MET cc_start: 0.8513 (ttp) cc_final: 0.8064 (ttt) REVERT: P 147 MET cc_start: 0.6762 (mtp) cc_final: 0.6207 (mtp) REVERT: P 151 ASN cc_start: 0.7332 (m-40) cc_final: 0.5934 (p0) REVERT: P 207 TYR cc_start: 0.7837 (p90) cc_final: 0.7126 (p90) REVERT: P 259 LEU cc_start: 0.8226 (OUTLIER) cc_final: 0.7955 (tt) REVERT: P 354 GLN cc_start: 0.8222 (OUTLIER) cc_final: 0.7778 (mp10) REVERT: Q 3 LYS cc_start: 0.7190 (tptp) cc_final: 0.6988 (mmmt) REVERT: Q 207 TYR cc_start: 0.8105 (p90) cc_final: 0.7342 (p90) REVERT: Q 235 GLU cc_start: 0.6786 (OUTLIER) cc_final: 0.5701 (tp30) REVERT: Q 259 LEU cc_start: 0.8610 (OUTLIER) cc_final: 0.8299 (tt) REVERT: R 24 ARG cc_start: 0.7503 (pmt-80) cc_final: 0.6961 (mmm160) REVERT: R 87 TYR cc_start: 0.6188 (t80) cc_final: 0.5731 (t80) REVERT: R 235 GLU cc_start: 0.6551 (OUTLIER) cc_final: 0.6115 (tp30) REVERT: R 259 LEU cc_start: 0.8454 (OUTLIER) cc_final: 0.8243 (tt) REVERT: R 293 LEU cc_start: 0.8040 (OUTLIER) cc_final: 0.7819 (tt) REVERT: S 81 ILE cc_start: 0.6539 (OUTLIER) cc_final: 0.5960 (mt) REVERT: S 123 ASP cc_start: 0.3791 (OUTLIER) cc_final: 0.3359 (m-30) REVERT: S 180 HIS cc_start: 0.7351 (OUTLIER) cc_final: 0.6869 (t-90) REVERT: T 64 THR cc_start: 0.5668 (OUTLIER) cc_final: 0.5433 (p) REVERT: T 82 ARG cc_start: 0.6405 (mtm-85) cc_final: 0.5843 (mtp-110) REVERT: T 198 ARG cc_start: 0.7074 (OUTLIER) cc_final: 0.6735 (mmm160) REVERT: T 382 MET cc_start: 0.7385 (ptm) cc_final: 0.5801 (mmt) REVERT: U 82 ARG cc_start: 0.6374 (mtm-85) cc_final: 0.6036 (mtp-110) REVERT: U 147 MET cc_start: 0.5418 (mmp) cc_final: 0.4647 (mmm) REVERT: U 382 MET cc_start: 0.7389 (ptm) cc_final: 0.5435 (mmt) REVERT: V 64 THR cc_start: 0.5797 (OUTLIER) cc_final: 0.5505 (p) REVERT: V 198 ARG cc_start: 0.6807 (OUTLIER) cc_final: 0.6568 (mmp-170) REVERT: W 245 HIS cc_start: 0.8104 (OUTLIER) cc_final: 0.7747 (m-70) REVERT: W 318 LEU cc_start: 0.8200 (OUTLIER) cc_final: 0.7892 (mp) REVERT: W 382 MET cc_start: 0.7501 (ttp) cc_final: 0.7265 (ttm) REVERT: X 24 ARG cc_start: 0.6908 (OUTLIER) cc_final: 0.6406 (mmm-85) REVERT: X 382 MET cc_start: 0.6422 (ttm) cc_final: 0.5575 (mmt) REVERT: Y 16 ASP cc_start: 0.7990 (t0) cc_final: 0.7684 (t0) REVERT: Y 48 SER cc_start: 0.8354 (p) cc_final: 0.7841 (t) REVERT: Y 101 GLU cc_start: 0.8133 (OUTLIER) cc_final: 0.7693 (tt0) REVERT: Y 116 ASP cc_start: 0.8052 (m-30) cc_final: 0.7794 (m-30) REVERT: Y 129 ILE cc_start: 0.8314 (mt) cc_final: 0.8070 (mm) REVERT: Z 3 MET cc_start: 0.8437 (tpp) cc_final: 0.8180 (ttm) REVERT: Z 48 SER cc_start: 0.8240 (p) cc_final: 0.7756 (t) REVERT: Z 53 GLN cc_start: 0.8292 (OUTLIER) cc_final: 0.6788 (tm-30) REVERT: Z 56 ASP cc_start: 0.8078 (OUTLIER) cc_final: 0.7540 (m-30) REVERT: Z 101 GLU cc_start: 0.8195 (OUTLIER) cc_final: 0.7546 (tt0) REVERT: Z 116 ASP cc_start: 0.7917 (m-30) cc_final: 0.7653 (m-30) REVERT: a 77 ARG cc_start: 0.7989 (OUTLIER) cc_final: 0.7338 (ttm110) REVERT: b 45 GLN cc_start: 0.6008 (mt0) cc_final: 0.5669 (mt0) REVERT: b 52 LEU cc_start: 0.8093 (tp) cc_final: 0.7769 (mt) REVERT: b 59 ARG cc_start: 0.7285 (tpp80) cc_final: 0.6948 (tpp-160) REVERT: b 83 LYS cc_start: 0.8482 (OUTLIER) cc_final: 0.8169 (tttp) REVERT: b 94 THR cc_start: 0.7564 (OUTLIER) cc_final: 0.7156 (p) REVERT: c 77 ARG cc_start: 0.8119 (OUTLIER) cc_final: 0.7502 (mtm180) REVERT: c 123 LEU cc_start: 0.7675 (mt) cc_final: 0.7394 (mt) REVERT: d 73 ASP cc_start: 0.6324 (OUTLIER) cc_final: 0.5724 (p0) REVERT: d 94 THR cc_start: 0.7261 (m) cc_final: 0.6740 (p) REVERT: f 11 LYS cc_start: 0.8185 (mttt) cc_final: 0.7603 (mtmm) REVERT: f 45 GLN cc_start: 0.5690 (mt0) cc_final: 0.5169 (mp10) REVERT: f 62 TYR cc_start: 0.5862 (OUTLIER) cc_final: 0.5191 (t80) REVERT: f 83 LYS cc_start: 0.8464 (ttmt) cc_final: 0.8254 (tttp) REVERT: g 77 ARG cc_start: 0.7970 (OUTLIER) cc_final: 0.7396 (mtm110) REVERT: h 11 LYS cc_start: 0.7973 (mttt) cc_final: 0.7487 (mppt) REVERT: h 83 LYS cc_start: 0.8574 (OUTLIER) cc_final: 0.8192 (tttp) REVERT: h 94 THR cc_start: 0.7435 (m) cc_final: 0.7065 (p) REVERT: h 123 LEU cc_start: 0.7195 (mt) cc_final: 0.6981 (mt) REVERT: i 50 LEU cc_start: 0.7239 (OUTLIER) cc_final: 0.6996 (mp) REVERT: i 77 ARG cc_start: 0.8166 (OUTLIER) cc_final: 0.7556 (mtm180) REVERT: j 11 LYS cc_start: 0.8316 (mttt) cc_final: 0.7587 (mppt) REVERT: j 45 GLN cc_start: 0.5624 (mt0) cc_final: 0.5111 (mp10) REVERT: j 94 THR cc_start: 0.7339 (m) cc_final: 0.7019 (p) REVERT: k 52 LEU cc_start: 0.8126 (tt) cc_final: 0.7620 (tt) REVERT: l 11 LYS cc_start: 0.8161 (mttt) cc_final: 0.7595 (mtmm) REVERT: l 31 GLU cc_start: 0.6096 (mm-30) cc_final: 0.5853 (mm-30) REVERT: l 45 GLN cc_start: 0.5972 (mt0) cc_final: 0.5415 (mp10) REVERT: l 52 LEU cc_start: 0.7971 (tp) cc_final: 0.7709 (mt) REVERT: l 83 LYS cc_start: 0.8495 (ttmt) cc_final: 0.8259 (tttp) REVERT: m 101 GLU cc_start: 0.8308 (OUTLIER) cc_final: 0.7488 (tt0) REVERT: n 3 MET cc_start: 0.8478 (tpp) cc_final: 0.8007 (ttm) REVERT: n 101 GLU cc_start: 0.8032 (OUTLIER) cc_final: 0.7559 (tt0) REVERT: o 3 MET cc_start: 0.8556 (tpp) cc_final: 0.8199 (ttm) REVERT: o 48 SER cc_start: 0.8233 (p) cc_final: 0.7804 (t) REVERT: o 53 GLN cc_start: 0.8346 (OUTLIER) cc_final: 0.6839 (tm-30) REVERT: o 101 GLU cc_start: 0.8155 (OUTLIER) cc_final: 0.7555 (tt0) REVERT: o 116 ASP cc_start: 0.7946 (m-30) cc_final: 0.7658 (m-30) REVERT: p 53 GLN cc_start: 0.8421 (OUTLIER) cc_final: 0.8018 (tp40) REVERT: p 101 GLU cc_start: 0.8268 (OUTLIER) cc_final: 0.7472 (tt0) REVERT: p 129 ILE cc_start: 0.8255 (mt) cc_final: 0.8011 (mm) REVERT: q 18 ARG cc_start: 0.8053 (mtm-85) cc_final: 0.7602 (mtp180) REVERT: q 101 GLU cc_start: 0.7969 (OUTLIER) cc_final: 0.7504 (tt0) REVERT: q 141 LEU cc_start: 0.8688 (mt) cc_final: 0.8426 (mp) REVERT: r 18 ARG cc_start: 0.8081 (mtm-85) cc_final: 0.7608 (mtp85) REVERT: r 101 GLU cc_start: 0.7921 (OUTLIER) cc_final: 0.7429 (tt0) REVERT: s 101 GLU cc_start: 0.7948 (OUTLIER) cc_final: 0.7642 (tm-30) REVERT: t 18 ARG cc_start: 0.7724 (mtp85) cc_final: 0.7013 (mtp180) REVERT: t 101 GLU cc_start: 0.8028 (OUTLIER) cc_final: 0.7582 (tt0) REVERT: u 18 ARG cc_start: 0.8222 (mtm-85) cc_final: 0.7788 (mtp180) REVERT: u 101 GLU cc_start: 0.7880 (OUTLIER) cc_final: 0.7331 (tt0) REVERT: u 124 VAL cc_start: 0.8421 (OUTLIER) cc_final: 0.8176 (p) REVERT: v 18 ARG cc_start: 0.8049 (mtm-85) cc_final: 0.7704 (mtp85) REVERT: w 78 LYS cc_start: 0.8548 (tppt) cc_final: 0.8264 (mmtt) REVERT: x 80 MET cc_start: 0.8841 (mmm) cc_final: 0.8630 (mmm) REVERT: y 78 LYS cc_start: 0.8584 (tppt) cc_final: 0.8296 (mmtt) REVERT: y 100 ASN cc_start: 0.7388 (m110) cc_final: 0.7125 (m110) REVERT: z 78 LYS cc_start: 0.8516 (tppt) cc_final: 0.8278 (mmtt) outliers start: 619 outliers final: 510 residues processed: 1782 average time/residue: 0.6847 time to fit residues: 2126.3837 Evaluate side-chains 1863 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 564 poor density : 1299 time to evaluate : 6.914 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 8 MET Chi-restraints excluded: chain 1 residue 18 ARG Chi-restraints excluded: chain 1 residue 27 ASP Chi-restraints excluded: chain 1 residue 28 ASP Chi-restraints excluded: chain 1 residue 31 THR Chi-restraints excluded: chain 1 residue 63 ILE Chi-restraints excluded: chain 1 residue 88 VAL Chi-restraints excluded: chain 1 residue 93 ASP Chi-restraints excluded: chain 1 residue 95 ILE Chi-restraints excluded: chain 1 residue 137 THR Chi-restraints excluded: chain 2 residue 8 MET Chi-restraints excluded: chain 2 residue 31 THR Chi-restraints excluded: chain 2 residue 37 ASP Chi-restraints excluded: chain 2 residue 88 VAL Chi-restraints excluded: chain 2 residue 93 ASP Chi-restraints excluded: chain 2 residue 95 ILE Chi-restraints excluded: chain 2 residue 100 ASN Chi-restraints excluded: chain 2 residue 124 VAL Chi-restraints excluded: chain 2 residue 133 GLU Chi-restraints excluded: chain 2 residue 137 THR Chi-restraints excluded: chain A residue 16 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain B residue 11 GLU Chi-restraints excluded: chain B residue 39 THR Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 76 GLU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 4 VAL Chi-restraints excluded: chain C residue 11 GLU Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 73 GLU Chi-restraints excluded: chain C residue 76 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 16 THR Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 65 THR Chi-restraints excluded: chain D residue 76 GLU Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 76 GLU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 16 THR Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 41 ILE Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 72 VAL Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 103 VAL Chi-restraints excluded: chain G residue 113 ILE Chi-restraints excluded: chain G residue 127 THR Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 142 ASP Chi-restraints excluded: chain H residue 8 THR Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 72 VAL Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 113 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain I residue 8 THR Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 72 VAL Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 103 VAL Chi-restraints excluded: chain I residue 106 GLU Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 103 VAL Chi-restraints excluded: chain J residue 113 ILE Chi-restraints excluded: chain J residue 127 THR Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 142 ASP Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 72 VAL Chi-restraints excluded: chain K residue 103 VAL Chi-restraints excluded: chain K residue 113 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 142 ASP Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain L residue 103 VAL Chi-restraints excluded: chain L residue 113 ILE Chi-restraints excluded: chain L residue 127 THR Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain L residue 142 ASP Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 122 LEU Chi-restraints excluded: chain M residue 126 LEU Chi-restraints excluded: chain M residue 139 VAL Chi-restraints excluded: chain M residue 161 THR Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 171 THR Chi-restraints excluded: chain M residue 207 TYR Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 226 VAL Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain M residue 310 SER Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 33 THR Chi-restraints excluded: chain N residue 126 LEU Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 171 THR Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 245 HIS Chi-restraints excluded: chain N residue 249 THR Chi-restraints excluded: chain N residue 251 ILE Chi-restraints excluded: chain N residue 253 ILE Chi-restraints excluded: chain N residue 259 LEU Chi-restraints excluded: chain N residue 293 LEU Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 23 ARG Chi-restraints excluded: chain O residue 24 ARG Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 139 VAL Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 164 ILE Chi-restraints excluded: chain O residue 171 THR Chi-restraints excluded: chain O residue 191 MET Chi-restraints excluded: chain O residue 202 ASP Chi-restraints excluded: chain O residue 245 HIS Chi-restraints excluded: chain O residue 249 THR Chi-restraints excluded: chain O residue 257 GLU Chi-restraints excluded: chain O residue 301 THR Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 23 ARG Chi-restraints excluded: chain P residue 33 THR Chi-restraints excluded: chain P residue 55 GLU Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 126 LEU Chi-restraints excluded: chain P residue 139 VAL Chi-restraints excluded: chain P residue 163 VAL Chi-restraints excluded: chain P residue 171 THR Chi-restraints excluded: chain P residue 184 THR Chi-restraints excluded: chain P residue 187 LEU Chi-restraints excluded: chain P residue 226 VAL Chi-restraints excluded: chain P residue 245 HIS Chi-restraints excluded: chain P residue 249 THR Chi-restraints excluded: chain P residue 257 GLU Chi-restraints excluded: chain P residue 259 LEU Chi-restraints excluded: chain P residue 288 MET Chi-restraints excluded: chain P residue 354 GLN Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 37 VAL Chi-restraints excluded: chain Q residue 55 GLU Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 126 LEU Chi-restraints excluded: chain Q residue 139 VAL Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 164 ILE Chi-restraints excluded: chain Q residue 171 THR Chi-restraints excluded: chain Q residue 191 MET Chi-restraints excluded: chain Q residue 224 SER Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 235 GLU Chi-restraints excluded: chain Q residue 245 HIS Chi-restraints excluded: chain Q residue 251 ILE Chi-restraints excluded: chain Q residue 259 LEU Chi-restraints excluded: chain Q residue 272 ASP Chi-restraints excluded: chain Q residue 359 ILE Chi-restraints excluded: chain Q residue 381 THR Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 33 THR Chi-restraints excluded: chain R residue 37 VAL Chi-restraints excluded: chain R residue 104 ILE Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 126 LEU Chi-restraints excluded: chain R residue 139 VAL Chi-restraints excluded: chain R residue 145 ILE Chi-restraints excluded: chain R residue 161 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 164 ILE Chi-restraints excluded: chain R residue 171 THR Chi-restraints excluded: chain R residue 187 LEU Chi-restraints excluded: chain R residue 208 THR Chi-restraints excluded: chain R residue 226 VAL Chi-restraints excluded: chain R residue 227 VAL Chi-restraints excluded: chain R residue 235 GLU Chi-restraints excluded: chain R residue 249 THR Chi-restraints excluded: chain R residue 251 ILE Chi-restraints excluded: chain R residue 259 LEU Chi-restraints excluded: chain R residue 293 LEU Chi-restraints excluded: chain R residue 359 ILE Chi-restraints excluded: chain R residue 381 THR Chi-restraints excluded: chain S residue 10 THR Chi-restraints excluded: chain S residue 13 THR Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 33 THR Chi-restraints excluded: chain S residue 41 VAL Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 85 VAL Chi-restraints excluded: chain S residue 123 ASP Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 180 HIS Chi-restraints excluded: chain S residue 195 MET Chi-restraints excluded: chain S residue 201 ASP Chi-restraints excluded: chain S residue 220 ILE Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 230 ILE Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 251 ILE Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 265 LEU Chi-restraints excluded: chain S residue 342 ILE Chi-restraints excluded: chain S residue 365 VAL Chi-restraints excluded: chain S residue 369 TYR Chi-restraints excluded: chain T residue 33 THR Chi-restraints excluded: chain T residue 64 THR Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain T residue 123 ASP Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 198 ARG Chi-restraints excluded: chain T residue 201 ASP Chi-restraints excluded: chain T residue 208 THR Chi-restraints excluded: chain T residue 226 VAL Chi-restraints excluded: chain T residue 230 ILE Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 251 ILE Chi-restraints excluded: chain T residue 260 VAL Chi-restraints excluded: chain T residue 333 THR Chi-restraints excluded: chain T residue 342 ILE Chi-restraints excluded: chain T residue 365 VAL Chi-restraints excluded: chain U residue 13 THR Chi-restraints excluded: chain U residue 33 THR Chi-restraints excluded: chain U residue 37 VAL Chi-restraints excluded: chain U residue 81 ILE Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 90 THR Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 201 ASP Chi-restraints excluded: chain U residue 208 THR Chi-restraints excluded: chain U residue 212 LYS Chi-restraints excluded: chain U residue 220 ILE Chi-restraints excluded: chain U residue 226 VAL Chi-restraints excluded: chain U residue 230 ILE Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 251 ILE Chi-restraints excluded: chain U residue 333 THR Chi-restraints excluded: chain U residue 375 TYR Chi-restraints excluded: chain V residue 32 LEU Chi-restraints excluded: chain V residue 33 THR Chi-restraints excluded: chain V residue 64 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 123 ASP Chi-restraints excluded: chain V residue 139 VAL Chi-restraints excluded: chain V residue 198 ARG Chi-restraints excluded: chain V residue 201 ASP Chi-restraints excluded: chain V residue 220 ILE Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 234 VAL Chi-restraints excluded: chain V residue 251 ILE Chi-restraints excluded: chain V residue 260 VAL Chi-restraints excluded: chain V residue 365 VAL Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 81 ILE Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 123 ASP Chi-restraints excluded: chain W residue 132 LEU Chi-restraints excluded: chain W residue 137 GLU Chi-restraints excluded: chain W residue 139 VAL Chi-restraints excluded: chain W residue 157 ASP Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 195 MET Chi-restraints excluded: chain W residue 201 ASP Chi-restraints excluded: chain W residue 208 THR Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 226 VAL Chi-restraints excluded: chain W residue 234 VAL Chi-restraints excluded: chain W residue 245 HIS Chi-restraints excluded: chain W residue 251 ILE Chi-restraints excluded: chain W residue 260 VAL Chi-restraints excluded: chain W residue 318 LEU Chi-restraints excluded: chain W residue 333 THR Chi-restraints excluded: chain W residue 342 ILE Chi-restraints excluded: chain W residue 365 VAL Chi-restraints excluded: chain X residue 17 THR Chi-restraints excluded: chain X residue 24 ARG Chi-restraints excluded: chain X residue 33 THR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 85 VAL Chi-restraints excluded: chain X residue 123 ASP Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 234 VAL Chi-restraints excluded: chain X residue 251 ILE Chi-restraints excluded: chain X residue 260 VAL Chi-restraints excluded: chain X residue 342 ILE Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 31 THR Chi-restraints excluded: chain Y residue 32 THR Chi-restraints excluded: chain Y residue 37 ASP Chi-restraints excluded: chain Y residue 60 THR Chi-restraints excluded: chain Y residue 88 VAL Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 123 VAL Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 32 THR Chi-restraints excluded: chain Z residue 53 GLN Chi-restraints excluded: chain Z residue 56 ASP Chi-restraints excluded: chain Z residue 60 THR Chi-restraints excluded: chain Z residue 101 GLU Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain a residue 62 TYR Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 77 ARG Chi-restraints excluded: chain a residue 88 SER Chi-restraints excluded: chain a residue 89 THR Chi-restraints excluded: chain a residue 93 ARG Chi-restraints excluded: chain a residue 110 SER Chi-restraints excluded: chain a residue 128 VAL Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 9 ASP Chi-restraints excluded: chain b residue 12 THR Chi-restraints excluded: chain b residue 62 TYR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 83 LYS Chi-restraints excluded: chain b residue 88 SER Chi-restraints excluded: chain b residue 94 THR Chi-restraints excluded: chain c residue 62 TYR Chi-restraints excluded: chain c residue 75 THR Chi-restraints excluded: chain c residue 77 ARG Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 80 LEU Chi-restraints excluded: chain c residue 81 SER Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 89 THR Chi-restraints excluded: chain c residue 110 SER Chi-restraints excluded: chain d residue 4 ILE Chi-restraints excluded: chain d residue 9 ASP Chi-restraints excluded: chain d residue 12 THR Chi-restraints excluded: chain d residue 62 TYR Chi-restraints excluded: chain d residue 73 ASP Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain d residue 88 SER Chi-restraints excluded: chain e residue 50 LEU Chi-restraints excluded: chain e residue 62 TYR Chi-restraints excluded: chain e residue 79 ILE Chi-restraints excluded: chain e residue 81 SER Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 128 VAL Chi-restraints excluded: chain f residue 4 ILE Chi-restraints excluded: chain f residue 12 THR Chi-restraints excluded: chain f residue 29 ILE Chi-restraints excluded: chain f residue 36 VAL Chi-restraints excluded: chain f residue 62 TYR Chi-restraints excluded: chain f residue 80 LEU Chi-restraints excluded: chain f residue 88 SER Chi-restraints excluded: chain f residue 109 SER Chi-restraints excluded: chain g residue 62 TYR Chi-restraints excluded: chain g residue 75 THR Chi-restraints excluded: chain g residue 77 ARG Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 83 LYS Chi-restraints excluded: chain g residue 88 SER Chi-restraints excluded: chain g residue 89 THR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 9 ASP Chi-restraints excluded: chain h residue 12 THR Chi-restraints excluded: chain h residue 20 VAL Chi-restraints excluded: chain h residue 62 TYR Chi-restraints excluded: chain h residue 73 ASP Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 83 LYS Chi-restraints excluded: chain h residue 88 SER Chi-restraints excluded: chain h residue 120 LEU Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain i residue 62 TYR Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 77 ARG Chi-restraints excluded: chain i residue 81 SER Chi-restraints excluded: chain i residue 88 SER Chi-restraints excluded: chain i residue 89 THR Chi-restraints excluded: chain i residue 128 VAL Chi-restraints excluded: chain j residue 4 ILE Chi-restraints excluded: chain j residue 12 THR Chi-restraints excluded: chain j residue 25 VAL Chi-restraints excluded: chain j residue 37 ASP Chi-restraints excluded: chain j residue 62 TYR Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain j residue 88 SER Chi-restraints excluded: chain k residue 50 LEU Chi-restraints excluded: chain k residue 62 TYR Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 81 SER Chi-restraints excluded: chain k residue 88 SER Chi-restraints excluded: chain k residue 89 THR Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain l residue 12 THR Chi-restraints excluded: chain l residue 32 VAL Chi-restraints excluded: chain l residue 62 TYR Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 87 VAL Chi-restraints excluded: chain l residue 88 SER Chi-restraints excluded: chain l residue 109 SER Chi-restraints excluded: chain m residue 31 THR Chi-restraints excluded: chain m residue 32 THR Chi-restraints excluded: chain m residue 33 SER Chi-restraints excluded: chain m residue 48 SER Chi-restraints excluded: chain m residue 60 THR Chi-restraints excluded: chain m residue 88 VAL Chi-restraints excluded: chain m residue 93 ASP Chi-restraints excluded: chain m residue 101 GLU Chi-restraints excluded: chain m residue 123 VAL Chi-restraints excluded: chain m residue 126 GLU Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 32 THR Chi-restraints excluded: chain n residue 33 SER Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 97 SER Chi-restraints excluded: chain n residue 101 GLU Chi-restraints excluded: chain n residue 123 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 32 THR Chi-restraints excluded: chain o residue 53 GLN Chi-restraints excluded: chain o residue 60 THR Chi-restraints excluded: chain o residue 101 GLU Chi-restraints excluded: chain o residue 123 VAL Chi-restraints excluded: chain p residue 31 THR Chi-restraints excluded: chain p residue 32 THR Chi-restraints excluded: chain p residue 33 SER Chi-restraints excluded: chain p residue 37 ASP Chi-restraints excluded: chain p residue 48 SER Chi-restraints excluded: chain p residue 53 GLN Chi-restraints excluded: chain p residue 60 THR Chi-restraints excluded: chain p residue 93 ASP Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 123 VAL Chi-restraints excluded: chain p residue 133 GLU Chi-restraints excluded: chain q residue 21 ILE Chi-restraints excluded: chain q residue 27 ASP Chi-restraints excluded: chain q residue 31 THR Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 93 ASP Chi-restraints excluded: chain q residue 101 GLU Chi-restraints excluded: chain q residue 117 SER Chi-restraints excluded: chain q residue 123 VAL Chi-restraints excluded: chain q residue 137 THR Chi-restraints excluded: chain r residue 21 ILE Chi-restraints excluded: chain r residue 40 THR Chi-restraints excluded: chain r residue 63 ILE Chi-restraints excluded: chain r residue 71 THR Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 123 VAL Chi-restraints excluded: chain r residue 137 THR Chi-restraints excluded: chain s residue 21 ILE Chi-restraints excluded: chain s residue 31 THR Chi-restraints excluded: chain s residue 52 SER Chi-restraints excluded: chain s residue 63 ILE Chi-restraints excluded: chain s residue 93 ASP Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 101 GLU Chi-restraints excluded: chain s residue 117 SER Chi-restraints excluded: chain s residue 123 VAL Chi-restraints excluded: chain s residue 137 THR Chi-restraints excluded: chain t residue 21 ILE Chi-restraints excluded: chain t residue 31 THR Chi-restraints excluded: chain t residue 40 THR Chi-restraints excluded: chain t residue 52 SER Chi-restraints excluded: chain t residue 63 ILE Chi-restraints excluded: chain t residue 71 THR Chi-restraints excluded: chain t residue 93 ASP Chi-restraints excluded: chain t residue 100 ASN Chi-restraints excluded: chain t residue 101 GLU Chi-restraints excluded: chain t residue 117 SER Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 137 THR Chi-restraints excluded: chain u residue 21 ILE Chi-restraints excluded: chain u residue 31 THR Chi-restraints excluded: chain u residue 40 THR Chi-restraints excluded: chain u residue 52 SER Chi-restraints excluded: chain u residue 63 ILE Chi-restraints excluded: chain u residue 71 THR Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 101 GLU Chi-restraints excluded: chain u residue 117 SER Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain u residue 124 VAL Chi-restraints excluded: chain u residue 137 THR Chi-restraints excluded: chain v residue 21 ILE Chi-restraints excluded: chain v residue 31 THR Chi-restraints excluded: chain v residue 40 THR Chi-restraints excluded: chain v residue 52 SER Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 117 SER Chi-restraints excluded: chain v residue 123 VAL Chi-restraints excluded: chain v residue 137 THR Chi-restraints excluded: chain w residue 28 ASP Chi-restraints excluded: chain w residue 31 THR Chi-restraints excluded: chain w residue 37 ASP Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 93 ASP Chi-restraints excluded: chain w residue 95 ILE Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 133 GLU Chi-restraints excluded: chain w residue 137 THR Chi-restraints excluded: chain w residue 138 ILE Chi-restraints excluded: chain x residue 8 MET Chi-restraints excluded: chain x residue 27 ASP Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 31 THR Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 93 ASP Chi-restraints excluded: chain x residue 133 GLU Chi-restraints excluded: chain x residue 137 THR Chi-restraints excluded: chain y residue 8 MET Chi-restraints excluded: chain y residue 31 THR Chi-restraints excluded: chain y residue 37 ASP Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 95 ILE Chi-restraints excluded: chain y residue 111 GLN Chi-restraints excluded: chain y residue 133 GLU Chi-restraints excluded: chain y residue 137 THR Chi-restraints excluded: chain z residue 28 ASP Chi-restraints excluded: chain z residue 31 THR Chi-restraints excluded: chain z residue 32 THR Chi-restraints excluded: chain z residue 37 ASP Chi-restraints excluded: chain z residue 63 ILE Chi-restraints excluded: chain z residue 88 VAL Chi-restraints excluded: chain z residue 93 ASP Chi-restraints excluded: chain z residue 112 LYS Chi-restraints excluded: chain z residue 133 GLU Chi-restraints excluded: chain z residue 137 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1020 random chunks: chunk 894 optimal weight: 7.9990 chunk 941 optimal weight: 5.9990 chunk 859 optimal weight: 0.7980 chunk 916 optimal weight: 6.9990 chunk 551 optimal weight: 8.9990 chunk 399 optimal weight: 5.9990 chunk 719 optimal weight: 20.0000 chunk 281 optimal weight: 1.9990 chunk 827 optimal weight: 5.9990 chunk 866 optimal weight: 7.9990 chunk 912 optimal weight: 0.4980 overall best weight: 3.0586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** M 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 204 ASN U 180 HIS ** W 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 124 ASN b 124 ASN c 124 ASN ** d 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 124 ASN k 124 ASN ** l 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 100 ASN v 100 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7499 moved from start: 0.4809 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 80310 Z= 0.217 Angle : 0.643 15.358 109356 Z= 0.326 Chirality : 0.046 0.160 12528 Planarity : 0.005 0.064 14310 Dihedral : 7.333 59.936 11383 Min Nonbonded Distance : 2.331 Molprobity Statistics. All-atom Clashscore : 9.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.14 % Favored : 91.86 % Rotamer: Outliers : 6.89 % Allowed : 21.12 % Favored : 71.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: -2.16 (0.08), residues: 10188 helix: 0.08 (0.12), residues: 2064 sheet: 0.16 (0.13), residues: 1686 loop : -2.59 (0.07), residues: 6438 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP a 40 HIS 0.005 0.001 HIS a 55 PHE 0.048 0.002 PHE 2 90 TYR 0.056 0.002 TYR P 87 ARG 0.008 0.000 ARG M 218 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1927 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 573 poor density : 1354 time to evaluate : 6.818 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: 1 1 MET cc_start: 0.3656 (mtp) cc_final: 0.3253 (mtp) REVERT: 1 19 ARG cc_start: 0.7723 (mtm-85) cc_final: 0.5778 (mpt180) REVERT: 1 100 ASN cc_start: 0.7491 (m-40) cc_final: 0.7139 (m-40) REVERT: 2 41 MET cc_start: 0.8006 (tpp) cc_final: 0.7629 (tpp) REVERT: 2 78 LYS cc_start: 0.8532 (tppt) cc_final: 0.8297 (mmtt) REVERT: A 28 ARG cc_start: 0.7418 (mmt180) cc_final: 0.5664 (tpt170) REVERT: B 11 GLU cc_start: 0.8139 (OUTLIER) cc_final: 0.7729 (pm20) REVERT: B 90 TYR cc_start: 0.7048 (m-10) cc_final: 0.6688 (m-10) REVERT: C 4 VAL cc_start: 0.7642 (OUTLIER) cc_final: 0.7262 (p) REVERT: C 11 GLU cc_start: 0.8065 (OUTLIER) cc_final: 0.7549 (pm20) REVERT: C 90 TYR cc_start: 0.7038 (m-10) cc_final: 0.6684 (m-10) REVERT: D 1 MET cc_start: 0.4585 (tpt) cc_final: 0.4041 (tpt) REVERT: D 90 TYR cc_start: 0.7059 (m-10) cc_final: 0.6515 (m-10) REVERT: E 1 MET cc_start: 0.4719 (tpt) cc_final: 0.4437 (tpt) REVERT: E 90 TYR cc_start: 0.7124 (m-10) cc_final: 0.6539 (m-10) REVERT: E 98 ASP cc_start: 0.7001 (m-30) cc_final: 0.6530 (t70) REVERT: F 28 ARG cc_start: 0.7429 (mmt180) cc_final: 0.5669 (tpt170) REVERT: G 137 ASP cc_start: 0.7942 (m-30) cc_final: 0.7463 (m-30) REVERT: H 113 ILE cc_start: 0.8702 (OUTLIER) cc_final: 0.8203 (pt) REVERT: H 137 ASP cc_start: 0.8090 (m-30) cc_final: 0.7732 (m-30) REVERT: I 106 GLU cc_start: 0.6238 (OUTLIER) cc_final: 0.5684 (tt0) REVERT: I 113 ILE cc_start: 0.8696 (OUTLIER) cc_final: 0.8243 (pt) REVERT: I 137 ASP cc_start: 0.8100 (m-30) cc_final: 0.7758 (m-30) REVERT: J 137 ASP cc_start: 0.8061 (m-30) cc_final: 0.7854 (m-30) REVERT: K 137 ASP cc_start: 0.8073 (m-30) cc_final: 0.7869 (m-30) REVERT: L 137 ASP cc_start: 0.7953 (m-30) cc_final: 0.7476 (m-30) REVERT: M 235 GLU cc_start: 0.6502 (OUTLIER) cc_final: 0.6128 (tp30) REVERT: N 87 TYR cc_start: 0.6283 (t80) cc_final: 0.5812 (t80) REVERT: N 253 ILE cc_start: 0.7665 (OUTLIER) cc_final: 0.7363 (mt) REVERT: N 257 GLU cc_start: 0.7081 (pm20) cc_final: 0.6798 (pm20) REVERT: N 259 LEU cc_start: 0.8249 (OUTLIER) cc_final: 0.7894 (tt) REVERT: N 293 LEU cc_start: 0.7922 (OUTLIER) cc_final: 0.7701 (tt) REVERT: N 382 MET cc_start: 0.8371 (ttp) cc_final: 0.7965 (ttt) REVERT: O 24 ARG cc_start: 0.7457 (OUTLIER) cc_final: 0.6733 (mtp180) REVERT: O 151 ASN cc_start: 0.7577 (m-40) cc_final: 0.5940 (p0) REVERT: O 235 GLU cc_start: 0.6582 (OUTLIER) cc_final: 0.6173 (tp30) REVERT: O 253 ILE cc_start: 0.7913 (mt) cc_final: 0.7665 (mm) REVERT: O 382 MET cc_start: 0.8436 (ttp) cc_final: 0.7992 (ttt) REVERT: P 147 MET cc_start: 0.6627 (mtp) cc_final: 0.6020 (mtp) REVERT: P 151 ASN cc_start: 0.7312 (m-40) cc_final: 0.5785 (p0) REVERT: P 191 MET cc_start: 0.8468 (mmm) cc_final: 0.7994 (mmm) REVERT: P 207 TYR cc_start: 0.7685 (p90) cc_final: 0.6941 (p90) REVERT: P 259 LEU cc_start: 0.8175 (OUTLIER) cc_final: 0.7904 (tt) REVERT: P 354 GLN cc_start: 0.8090 (OUTLIER) cc_final: 0.7705 (mp10) REVERT: Q 3 LYS cc_start: 0.7212 (tptp) cc_final: 0.6958 (mmmt) REVERT: Q 207 TYR cc_start: 0.7886 (p90) cc_final: 0.7253 (p90) REVERT: Q 235 GLU cc_start: 0.6721 (OUTLIER) cc_final: 0.5686 (tp30) REVERT: Q 259 LEU cc_start: 0.8588 (OUTLIER) cc_final: 0.8243 (tt) REVERT: R 24 ARG cc_start: 0.7485 (pmt-80) cc_final: 0.7006 (mtp180) REVERT: R 87 TYR cc_start: 0.6263 (t80) cc_final: 0.5787 (t80) REVERT: R 235 GLU cc_start: 0.6469 (OUTLIER) cc_final: 0.6042 (tp30) REVERT: R 259 LEU cc_start: 0.8403 (OUTLIER) cc_final: 0.8160 (tt) REVERT: R 293 LEU cc_start: 0.8012 (OUTLIER) cc_final: 0.7804 (tt) REVERT: S 81 ILE cc_start: 0.6489 (OUTLIER) cc_final: 0.5924 (mt) REVERT: S 123 ASP cc_start: 0.3617 (OUTLIER) cc_final: 0.3207 (m-30) REVERT: S 180 HIS cc_start: 0.7283 (OUTLIER) cc_final: 0.6796 (t-90) REVERT: T 64 THR cc_start: 0.5662 (OUTLIER) cc_final: 0.5423 (p) REVERT: T 82 ARG cc_start: 0.6411 (mtm-85) cc_final: 0.5880 (mtp-110) REVERT: T 180 HIS cc_start: 0.7112 (OUTLIER) cc_final: 0.6857 (t70) REVERT: T 198 ARG cc_start: 0.6904 (OUTLIER) cc_final: 0.6619 (mmm160) REVERT: T 382 MET cc_start: 0.7377 (ptm) cc_final: 0.5765 (mmt) REVERT: U 82 ARG cc_start: 0.6363 (mtm-85) cc_final: 0.6059 (mtp-110) REVERT: U 147 MET cc_start: 0.5265 (mmp) cc_final: 0.4501 (mmm) REVERT: U 212 LYS cc_start: 0.2697 (OUTLIER) cc_final: 0.2399 (mtpt) REVERT: U 382 MET cc_start: 0.7328 (ptm) cc_final: 0.5388 (mmt) REVERT: V 64 THR cc_start: 0.5835 (OUTLIER) cc_final: 0.5603 (p) REVERT: V 179 TYR cc_start: 0.7468 (t80) cc_final: 0.6966 (t80) REVERT: V 198 ARG cc_start: 0.6800 (OUTLIER) cc_final: 0.6575 (mmp-170) REVERT: W 123 ASP cc_start: 0.3773 (OUTLIER) cc_final: 0.3243 (p0) REVERT: W 245 HIS cc_start: 0.8063 (OUTLIER) cc_final: 0.7716 (m-70) REVERT: W 382 MET cc_start: 0.7497 (ttp) cc_final: 0.6677 (ttm) REVERT: X 24 ARG cc_start: 0.6902 (OUTLIER) cc_final: 0.6464 (mmm-85) REVERT: X 123 ASP cc_start: 0.3682 (OUTLIER) cc_final: 0.3382 (m-30) REVERT: X 382 MET cc_start: 0.6445 (ttm) cc_final: 0.5546 (mmt) REVERT: Y 16 ASP cc_start: 0.7980 (t0) cc_final: 0.7685 (t0) REVERT: Y 48 SER cc_start: 0.8415 (p) cc_final: 0.7914 (t) REVERT: Y 101 GLU cc_start: 0.8121 (OUTLIER) cc_final: 0.7661 (tt0) REVERT: Z 3 MET cc_start: 0.8404 (tpp) cc_final: 0.8195 (ttm) REVERT: Z 48 SER cc_start: 0.8241 (p) cc_final: 0.7824 (t) REVERT: Z 56 ASP cc_start: 0.8018 (OUTLIER) cc_final: 0.7458 (m-30) REVERT: Z 101 GLU cc_start: 0.8148 (OUTLIER) cc_final: 0.7641 (tt0) REVERT: Z 116 ASP cc_start: 0.7892 (m-30) cc_final: 0.7626 (m-30) REVERT: a 77 ARG cc_start: 0.7927 (OUTLIER) cc_final: 0.7290 (ttm110) REVERT: b 45 GLN cc_start: 0.5906 (mt0) cc_final: 0.5573 (mt0) REVERT: b 52 LEU cc_start: 0.8077 (tp) cc_final: 0.7759 (mt) REVERT: b 59 ARG cc_start: 0.7251 (tpp80) cc_final: 0.6907 (tpp-160) REVERT: b 83 LYS cc_start: 0.8407 (ttmt) cc_final: 0.8083 (tttp) REVERT: b 94 THR cc_start: 0.7569 (OUTLIER) cc_final: 0.7161 (p) REVERT: c 77 ARG cc_start: 0.8100 (OUTLIER) cc_final: 0.7512 (mtm180) REVERT: c 123 LEU cc_start: 0.7707 (mt) cc_final: 0.7432 (mt) REVERT: d 52 LEU cc_start: 0.8169 (mt) cc_final: 0.7949 (mt) REVERT: d 73 ASP cc_start: 0.6290 (OUTLIER) cc_final: 0.5712 (p0) REVERT: d 94 THR cc_start: 0.7249 (m) cc_final: 0.6740 (p) REVERT: e 16 GLU cc_start: 0.7355 (pm20) cc_final: 0.6357 (tt0) REVERT: e 118 LEU cc_start: 0.8270 (mt) cc_final: 0.8058 (tp) REVERT: f 11 LYS cc_start: 0.8103 (mttt) cc_final: 0.7519 (mtmm) REVERT: f 45 GLN cc_start: 0.5492 (mt0) cc_final: 0.5076 (mp10) REVERT: f 62 TYR cc_start: 0.5914 (OUTLIER) cc_final: 0.5283 (t80) REVERT: f 83 LYS cc_start: 0.8392 (ttmt) cc_final: 0.8164 (tttp) REVERT: g 77 ARG cc_start: 0.7946 (OUTLIER) cc_final: 0.7257 (ttm110) REVERT: h 11 LYS cc_start: 0.8101 (mttt) cc_final: 0.7545 (mppt) REVERT: h 83 LYS cc_start: 0.8479 (OUTLIER) cc_final: 0.8136 (tttp) REVERT: h 94 THR cc_start: 0.7451 (m) cc_final: 0.7082 (p) REVERT: i 50 LEU cc_start: 0.7240 (OUTLIER) cc_final: 0.6931 (mp) REVERT: i 77 ARG cc_start: 0.8177 (OUTLIER) cc_final: 0.7489 (mtm180) REVERT: i 118 LEU cc_start: 0.8206 (mp) cc_final: 0.8004 (mt) REVERT: j 11 LYS cc_start: 0.8264 (mttt) cc_final: 0.7529 (mppt) REVERT: j 94 THR cc_start: 0.7318 (m) cc_final: 0.7003 (p) REVERT: k 52 LEU cc_start: 0.8005 (tt) cc_final: 0.7515 (tt) REVERT: l 11 LYS cc_start: 0.8139 (mttt) cc_final: 0.7548 (mtmm) REVERT: l 31 GLU cc_start: 0.6037 (mm-30) cc_final: 0.5795 (mm-30) REVERT: l 45 GLN cc_start: 0.5871 (mt0) cc_final: 0.5485 (mp10) REVERT: l 52 LEU cc_start: 0.8086 (tp) cc_final: 0.7822 (mt) REVERT: l 83 LYS cc_start: 0.8459 (ttmt) cc_final: 0.8168 (tttp) REVERT: m 101 GLU cc_start: 0.8253 (OUTLIER) cc_final: 0.7459 (tt0) REVERT: n 3 MET cc_start: 0.8441 (tpp) cc_final: 0.7962 (ttm) REVERT: n 101 GLU cc_start: 0.8113 (OUTLIER) cc_final: 0.7631 (tt0) REVERT: o 3 MET cc_start: 0.8534 (tpp) cc_final: 0.8166 (ttm) REVERT: o 48 SER cc_start: 0.8287 (p) cc_final: 0.7806 (t) REVERT: o 101 GLU cc_start: 0.8134 (OUTLIER) cc_final: 0.7684 (tt0) REVERT: o 116 ASP cc_start: 0.7913 (m-30) cc_final: 0.7596 (m-30) REVERT: p 53 GLN cc_start: 0.8395 (OUTLIER) cc_final: 0.7940 (tp40) REVERT: p 101 GLU cc_start: 0.8224 (OUTLIER) cc_final: 0.7391 (tt0) REVERT: p 129 ILE cc_start: 0.8180 (mt) cc_final: 0.7928 (mm) REVERT: q 18 ARG cc_start: 0.8035 (mtm-85) cc_final: 0.7540 (mtp180) REVERT: q 101 GLU cc_start: 0.7933 (OUTLIER) cc_final: 0.7435 (tt0) REVERT: q 141 LEU cc_start: 0.8680 (mt) cc_final: 0.8424 (mp) REVERT: r 18 ARG cc_start: 0.8118 (mtm-85) cc_final: 0.7633 (mtp85) REVERT: r 101 GLU cc_start: 0.7896 (OUTLIER) cc_final: 0.7445 (tt0) REVERT: s 101 GLU cc_start: 0.7910 (OUTLIER) cc_final: 0.7611 (tm-30) REVERT: t 16 ASP cc_start: 0.8200 (t0) cc_final: 0.7904 (t0) REVERT: t 18 ARG cc_start: 0.7728 (mtp85) cc_final: 0.7067 (mtp180) REVERT: t 101 GLU cc_start: 0.8008 (OUTLIER) cc_final: 0.7546 (tt0) REVERT: u 18 ARG cc_start: 0.8243 (mtm-85) cc_final: 0.7763 (mtp180) REVERT: u 101 GLU cc_start: 0.7861 (OUTLIER) cc_final: 0.7365 (tt0) REVERT: u 124 VAL cc_start: 0.8405 (OUTLIER) cc_final: 0.8159 (p) REVERT: v 18 ARG cc_start: 0.8071 (mtm-85) cc_final: 0.7752 (mtp85) REVERT: v 101 GLU cc_start: 0.8029 (OUTLIER) cc_final: 0.7760 (tm-30) REVERT: w 78 LYS cc_start: 0.8567 (tppt) cc_final: 0.8256 (mmtt) REVERT: x 80 MET cc_start: 0.8871 (mmm) cc_final: 0.8669 (mmm) REVERT: y 78 LYS cc_start: 0.8577 (tppt) cc_final: 0.8319 (mmtt) REVERT: y 100 ASN cc_start: 0.7297 (m110) cc_final: 0.7046 (m110) REVERT: z 78 LYS cc_start: 0.8503 (tppt) cc_final: 0.8276 (mmtt) REVERT: z 116 ASP cc_start: 0.6995 (m-30) cc_final: 0.6571 (m-30) outliers start: 573 outliers final: 481 residues processed: 1760 average time/residue: 0.6985 time to fit residues: 2140.0207 Evaluate side-chains 1846 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 537 poor density : 1309 time to evaluate : 6.735 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 8 MET Chi-restraints excluded: chain 1 residue 18 ARG Chi-restraints excluded: chain 1 residue 27 ASP Chi-restraints excluded: chain 1 residue 28 ASP Chi-restraints excluded: chain 1 residue 31 THR Chi-restraints excluded: chain 1 residue 63 ILE Chi-restraints excluded: chain 1 residue 88 VAL Chi-restraints excluded: chain 1 residue 93 ASP Chi-restraints excluded: chain 1 residue 95 ILE Chi-restraints excluded: chain 1 residue 137 THR Chi-restraints excluded: chain 2 residue 8 MET Chi-restraints excluded: chain 2 residue 31 THR Chi-restraints excluded: chain 2 residue 37 ASP Chi-restraints excluded: chain 2 residue 88 VAL Chi-restraints excluded: chain 2 residue 93 ASP Chi-restraints excluded: chain 2 residue 95 ILE Chi-restraints excluded: chain 2 residue 100 ASN Chi-restraints excluded: chain 2 residue 124 VAL Chi-restraints excluded: chain 2 residue 133 GLU Chi-restraints excluded: chain 2 residue 137 THR Chi-restraints excluded: chain A residue 16 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain B residue 11 GLU Chi-restraints excluded: chain B residue 39 THR Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 76 GLU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 4 VAL Chi-restraints excluded: chain C residue 11 GLU Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 73 GLU Chi-restraints excluded: chain C residue 76 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 16 THR Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 65 THR Chi-restraints excluded: chain D residue 76 GLU Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 76 GLU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 16 THR Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 72 VAL Chi-restraints excluded: chain G residue 103 VAL Chi-restraints excluded: chain G residue 113 ILE Chi-restraints excluded: chain G residue 127 THR Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 142 ASP Chi-restraints excluded: chain H residue 8 THR Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 72 VAL Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 113 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain I residue 8 THR Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 72 VAL Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 103 VAL Chi-restraints excluded: chain I residue 106 GLU Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 142 ASP Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 103 VAL Chi-restraints excluded: chain J residue 113 ILE Chi-restraints excluded: chain J residue 127 THR Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 142 ASP Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 103 VAL Chi-restraints excluded: chain K residue 113 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 142 ASP Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 103 VAL Chi-restraints excluded: chain L residue 113 ILE Chi-restraints excluded: chain L residue 127 THR Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain L residue 142 ASP Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 122 LEU Chi-restraints excluded: chain M residue 139 VAL Chi-restraints excluded: chain M residue 161 THR Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 171 THR Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 226 VAL Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain M residue 235 GLU Chi-restraints excluded: chain M residue 310 SER Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 33 THR Chi-restraints excluded: chain N residue 126 LEU Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain N residue 171 THR Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 245 HIS Chi-restraints excluded: chain N residue 249 THR Chi-restraints excluded: chain N residue 251 ILE Chi-restraints excluded: chain N residue 253 ILE Chi-restraints excluded: chain N residue 259 LEU Chi-restraints excluded: chain N residue 293 LEU Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 23 ARG Chi-restraints excluded: chain O residue 24 ARG Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 139 VAL Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 164 ILE Chi-restraints excluded: chain O residue 191 MET Chi-restraints excluded: chain O residue 202 ASP Chi-restraints excluded: chain O residue 235 GLU Chi-restraints excluded: chain O residue 245 HIS Chi-restraints excluded: chain O residue 249 THR Chi-restraints excluded: chain O residue 257 GLU Chi-restraints excluded: chain O residue 301 THR Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 23 ARG Chi-restraints excluded: chain P residue 33 THR Chi-restraints excluded: chain P residue 55 GLU Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 126 LEU Chi-restraints excluded: chain P residue 139 VAL Chi-restraints excluded: chain P residue 163 VAL Chi-restraints excluded: chain P residue 171 THR Chi-restraints excluded: chain P residue 187 LEU Chi-restraints excluded: chain P residue 226 VAL Chi-restraints excluded: chain P residue 245 HIS Chi-restraints excluded: chain P residue 249 THR Chi-restraints excluded: chain P residue 257 GLU Chi-restraints excluded: chain P residue 259 LEU Chi-restraints excluded: chain P residue 288 MET Chi-restraints excluded: chain P residue 354 GLN Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 37 VAL Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 126 LEU Chi-restraints excluded: chain Q residue 139 VAL Chi-restraints excluded: chain Q residue 147 MET Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 164 ILE Chi-restraints excluded: chain Q residue 171 THR Chi-restraints excluded: chain Q residue 191 MET Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 235 GLU Chi-restraints excluded: chain Q residue 245 HIS Chi-restraints excluded: chain Q residue 251 ILE Chi-restraints excluded: chain Q residue 259 LEU Chi-restraints excluded: chain Q residue 272 ASP Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 33 THR Chi-restraints excluded: chain R residue 37 VAL Chi-restraints excluded: chain R residue 104 ILE Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 126 LEU Chi-restraints excluded: chain R residue 139 VAL Chi-restraints excluded: chain R residue 145 ILE Chi-restraints excluded: chain R residue 161 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 164 ILE Chi-restraints excluded: chain R residue 208 THR Chi-restraints excluded: chain R residue 226 VAL Chi-restraints excluded: chain R residue 227 VAL Chi-restraints excluded: chain R residue 235 GLU Chi-restraints excluded: chain R residue 249 THR Chi-restraints excluded: chain R residue 251 ILE Chi-restraints excluded: chain R residue 259 LEU Chi-restraints excluded: chain R residue 293 LEU Chi-restraints excluded: chain R residue 359 ILE Chi-restraints excluded: chain R residue 380 TYR Chi-restraints excluded: chain R residue 381 THR Chi-restraints excluded: chain S residue 10 THR Chi-restraints excluded: chain S residue 13 THR Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 33 THR Chi-restraints excluded: chain S residue 41 VAL Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 85 VAL Chi-restraints excluded: chain S residue 123 ASP Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 180 HIS Chi-restraints excluded: chain S residue 195 MET Chi-restraints excluded: chain S residue 201 ASP Chi-restraints excluded: chain S residue 220 ILE Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 230 ILE Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 251 ILE Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 342 ILE Chi-restraints excluded: chain S residue 365 VAL Chi-restraints excluded: chain S residue 369 TYR Chi-restraints excluded: chain T residue 33 THR Chi-restraints excluded: chain T residue 64 THR Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain T residue 123 ASP Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 180 HIS Chi-restraints excluded: chain T residue 198 ARG Chi-restraints excluded: chain T residue 201 ASP Chi-restraints excluded: chain T residue 208 THR Chi-restraints excluded: chain T residue 220 ILE Chi-restraints excluded: chain T residue 226 VAL Chi-restraints excluded: chain T residue 230 ILE Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 251 ILE Chi-restraints excluded: chain T residue 260 VAL Chi-restraints excluded: chain T residue 333 THR Chi-restraints excluded: chain T residue 365 VAL Chi-restraints excluded: chain U residue 13 THR Chi-restraints excluded: chain U residue 33 THR Chi-restraints excluded: chain U residue 37 VAL Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 90 THR Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 201 ASP Chi-restraints excluded: chain U residue 208 THR Chi-restraints excluded: chain U residue 212 LYS Chi-restraints excluded: chain U residue 220 ILE Chi-restraints excluded: chain U residue 226 VAL Chi-restraints excluded: chain U residue 230 ILE Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 251 ILE Chi-restraints excluded: chain U residue 297 ARG Chi-restraints excluded: chain U residue 333 THR Chi-restraints excluded: chain U residue 375 TYR Chi-restraints excluded: chain V residue 31 ILE Chi-restraints excluded: chain V residue 33 THR Chi-restraints excluded: chain V residue 64 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 139 VAL Chi-restraints excluded: chain V residue 198 ARG Chi-restraints excluded: chain V residue 201 ASP Chi-restraints excluded: chain V residue 220 ILE Chi-restraints excluded: chain V residue 234 VAL Chi-restraints excluded: chain V residue 251 ILE Chi-restraints excluded: chain V residue 260 VAL Chi-restraints excluded: chain V residue 365 VAL Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 81 ILE Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 90 THR Chi-restraints excluded: chain W residue 123 ASP Chi-restraints excluded: chain W residue 132 LEU Chi-restraints excluded: chain W residue 137 GLU Chi-restraints excluded: chain W residue 139 VAL Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 195 MET Chi-restraints excluded: chain W residue 201 ASP Chi-restraints excluded: chain W residue 208 THR Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 234 VAL Chi-restraints excluded: chain W residue 245 HIS Chi-restraints excluded: chain W residue 251 ILE Chi-restraints excluded: chain W residue 260 VAL Chi-restraints excluded: chain W residue 333 THR Chi-restraints excluded: chain W residue 342 ILE Chi-restraints excluded: chain W residue 365 VAL Chi-restraints excluded: chain X residue 17 THR Chi-restraints excluded: chain X residue 24 ARG Chi-restraints excluded: chain X residue 33 THR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 85 VAL Chi-restraints excluded: chain X residue 123 ASP Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 234 VAL Chi-restraints excluded: chain X residue 251 ILE Chi-restraints excluded: chain X residue 260 VAL Chi-restraints excluded: chain X residue 342 ILE Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 31 THR Chi-restraints excluded: chain Y residue 32 THR Chi-restraints excluded: chain Y residue 88 VAL Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 123 VAL Chi-restraints excluded: chain Y residue 126 GLU Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 32 THR Chi-restraints excluded: chain Z residue 56 ASP Chi-restraints excluded: chain Z residue 60 THR Chi-restraints excluded: chain Z residue 101 GLU Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain a residue 62 TYR Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 77 ARG Chi-restraints excluded: chain a residue 88 SER Chi-restraints excluded: chain a residue 89 THR Chi-restraints excluded: chain a residue 110 SER Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 9 ASP Chi-restraints excluded: chain b residue 12 THR Chi-restraints excluded: chain b residue 62 TYR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 88 SER Chi-restraints excluded: chain b residue 94 THR Chi-restraints excluded: chain c residue 62 TYR Chi-restraints excluded: chain c residue 75 THR Chi-restraints excluded: chain c residue 77 ARG Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 80 LEU Chi-restraints excluded: chain c residue 81 SER Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 89 THR Chi-restraints excluded: chain c residue 110 SER Chi-restraints excluded: chain d residue 4 ILE Chi-restraints excluded: chain d residue 9 ASP Chi-restraints excluded: chain d residue 12 THR Chi-restraints excluded: chain d residue 62 TYR Chi-restraints excluded: chain d residue 73 ASP Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain d residue 88 SER Chi-restraints excluded: chain e residue 62 TYR Chi-restraints excluded: chain e residue 79 ILE Chi-restraints excluded: chain e residue 81 SER Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 128 VAL Chi-restraints excluded: chain f residue 4 ILE Chi-restraints excluded: chain f residue 12 THR Chi-restraints excluded: chain f residue 29 ILE Chi-restraints excluded: chain f residue 36 VAL Chi-restraints excluded: chain f residue 62 TYR Chi-restraints excluded: chain f residue 80 LEU Chi-restraints excluded: chain f residue 88 SER Chi-restraints excluded: chain f residue 109 SER Chi-restraints excluded: chain g residue 62 TYR Chi-restraints excluded: chain g residue 75 THR Chi-restraints excluded: chain g residue 77 ARG Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 83 LYS Chi-restraints excluded: chain g residue 88 SER Chi-restraints excluded: chain g residue 89 THR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 9 ASP Chi-restraints excluded: chain h residue 29 ILE Chi-restraints excluded: chain h residue 62 TYR Chi-restraints excluded: chain h residue 73 ASP Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 83 LYS Chi-restraints excluded: chain h residue 88 SER Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain i residue 62 TYR Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 77 ARG Chi-restraints excluded: chain i residue 81 SER Chi-restraints excluded: chain i residue 88 SER Chi-restraints excluded: chain i residue 89 THR Chi-restraints excluded: chain i residue 128 VAL Chi-restraints excluded: chain j residue 4 ILE Chi-restraints excluded: chain j residue 12 THR Chi-restraints excluded: chain j residue 25 VAL Chi-restraints excluded: chain j residue 37 ASP Chi-restraints excluded: chain j residue 62 TYR Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain j residue 88 SER Chi-restraints excluded: chain k residue 50 LEU Chi-restraints excluded: chain k residue 62 TYR Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 81 SER Chi-restraints excluded: chain k residue 88 SER Chi-restraints excluded: chain k residue 89 THR Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain l residue 9 ASP Chi-restraints excluded: chain l residue 12 THR Chi-restraints excluded: chain l residue 32 VAL Chi-restraints excluded: chain l residue 62 TYR Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 87 VAL Chi-restraints excluded: chain l residue 88 SER Chi-restraints excluded: chain l residue 109 SER Chi-restraints excluded: chain m residue 31 THR Chi-restraints excluded: chain m residue 32 THR Chi-restraints excluded: chain m residue 33 SER Chi-restraints excluded: chain m residue 48 SER Chi-restraints excluded: chain m residue 60 THR Chi-restraints excluded: chain m residue 88 VAL Chi-restraints excluded: chain m residue 93 ASP Chi-restraints excluded: chain m residue 101 GLU Chi-restraints excluded: chain m residue 123 VAL Chi-restraints excluded: chain m residue 126 GLU Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 32 THR Chi-restraints excluded: chain n residue 33 SER Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 97 SER Chi-restraints excluded: chain n residue 101 GLU Chi-restraints excluded: chain n residue 123 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 32 THR Chi-restraints excluded: chain o residue 60 THR Chi-restraints excluded: chain o residue 101 GLU Chi-restraints excluded: chain o residue 123 VAL Chi-restraints excluded: chain p residue 31 THR Chi-restraints excluded: chain p residue 32 THR Chi-restraints excluded: chain p residue 33 SER Chi-restraints excluded: chain p residue 48 SER Chi-restraints excluded: chain p residue 53 GLN Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 123 VAL Chi-restraints excluded: chain p residue 133 GLU Chi-restraints excluded: chain q residue 21 ILE Chi-restraints excluded: chain q residue 31 THR Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 93 ASP Chi-restraints excluded: chain q residue 101 GLU Chi-restraints excluded: chain q residue 117 SER Chi-restraints excluded: chain q residue 123 VAL Chi-restraints excluded: chain q residue 137 THR Chi-restraints excluded: chain r residue 21 ILE Chi-restraints excluded: chain r residue 40 THR Chi-restraints excluded: chain r residue 63 ILE Chi-restraints excluded: chain r residue 71 THR Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 123 VAL Chi-restraints excluded: chain r residue 137 THR Chi-restraints excluded: chain s residue 21 ILE Chi-restraints excluded: chain s residue 31 THR Chi-restraints excluded: chain s residue 52 SER Chi-restraints excluded: chain s residue 63 ILE Chi-restraints excluded: chain s residue 93 ASP Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 101 GLU Chi-restraints excluded: chain s residue 117 SER Chi-restraints excluded: chain s residue 123 VAL Chi-restraints excluded: chain t residue 21 ILE Chi-restraints excluded: chain t residue 31 THR Chi-restraints excluded: chain t residue 40 THR Chi-restraints excluded: chain t residue 52 SER Chi-restraints excluded: chain t residue 63 ILE Chi-restraints excluded: chain t residue 71 THR Chi-restraints excluded: chain t residue 93 ASP Chi-restraints excluded: chain t residue 100 ASN Chi-restraints excluded: chain t residue 101 GLU Chi-restraints excluded: chain t residue 117 SER Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 137 THR Chi-restraints excluded: chain u residue 21 ILE Chi-restraints excluded: chain u residue 31 THR Chi-restraints excluded: chain u residue 40 THR Chi-restraints excluded: chain u residue 52 SER Chi-restraints excluded: chain u residue 63 ILE Chi-restraints excluded: chain u residue 71 THR Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 101 GLU Chi-restraints excluded: chain u residue 117 SER Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain u residue 124 VAL Chi-restraints excluded: chain u residue 137 THR Chi-restraints excluded: chain v residue 21 ILE Chi-restraints excluded: chain v residue 31 THR Chi-restraints excluded: chain v residue 40 THR Chi-restraints excluded: chain v residue 52 SER Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 100 ASN Chi-restraints excluded: chain v residue 101 GLU Chi-restraints excluded: chain v residue 117 SER Chi-restraints excluded: chain v residue 123 VAL Chi-restraints excluded: chain v residue 137 THR Chi-restraints excluded: chain w residue 28 ASP Chi-restraints excluded: chain w residue 31 THR Chi-restraints excluded: chain w residue 37 ASP Chi-restraints excluded: chain w residue 63 ILE Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 93 ASP Chi-restraints excluded: chain w residue 95 ILE Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 133 GLU Chi-restraints excluded: chain w residue 137 THR Chi-restraints excluded: chain w residue 138 ILE Chi-restraints excluded: chain x residue 8 MET Chi-restraints excluded: chain x residue 27 ASP Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 31 THR Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 93 ASP Chi-restraints excluded: chain x residue 133 GLU Chi-restraints excluded: chain x residue 137 THR Chi-restraints excluded: chain y residue 8 MET Chi-restraints excluded: chain y residue 31 THR Chi-restraints excluded: chain y residue 37 ASP Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 95 ILE Chi-restraints excluded: chain y residue 111 GLN Chi-restraints excluded: chain y residue 133 GLU Chi-restraints excluded: chain y residue 137 THR Chi-restraints excluded: chain z residue 28 ASP Chi-restraints excluded: chain z residue 31 THR Chi-restraints excluded: chain z residue 32 THR Chi-restraints excluded: chain z residue 37 ASP Chi-restraints excluded: chain z residue 63 ILE Chi-restraints excluded: chain z residue 88 VAL Chi-restraints excluded: chain z residue 93 ASP Chi-restraints excluded: chain z residue 112 LYS Chi-restraints excluded: chain z residue 123 VAL Chi-restraints excluded: chain z residue 133 GLU Chi-restraints excluded: chain z residue 137 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1020 random chunks: chunk 601 optimal weight: 8.9990 chunk 968 optimal weight: 6.9990 chunk 591 optimal weight: 3.9990 chunk 459 optimal weight: 40.0000 chunk 673 optimal weight: 20.0000 chunk 1016 optimal weight: 9.9990 chunk 935 optimal weight: 5.9990 chunk 809 optimal weight: 10.0000 chunk 84 optimal weight: 10.0000 chunk 625 optimal weight: 20.0000 chunk 496 optimal weight: 9.9990 overall best weight: 7.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** I 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 29 GLN ** O 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 124 ASN b 124 ASN ** d 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 124 ASN e 124 ASN h 124 ASN ** j 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 124 ASN v 100 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7511 moved from start: 0.4823 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.231 80310 Z= 0.383 Angle : 0.720 59.200 109356 Z= 0.382 Chirality : 0.049 0.450 12528 Planarity : 0.005 0.128 14310 Dihedral : 7.285 59.466 11373 Min Nonbonded Distance : 1.899 Molprobity Statistics. All-atom Clashscore : 10.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.33 % Favored : 91.67 % Rotamer: Outliers : 6.61 % Allowed : 21.40 % Favored : 71.99 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.18 (0.08), residues: 10188 helix: 0.03 (0.12), residues: 2064 sheet: 0.16 (0.13), residues: 1686 loop : -2.59 (0.07), residues: 6438 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP j 40 HIS 0.005 0.001 HIS r 72 PHE 0.049 0.003 PHE y 90 TYR 0.058 0.002 TYR Q 87 ARG 0.042 0.001 ARG V 355 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1855 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 550 poor density : 1305 time to evaluate : 6.785 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: 1 1 MET cc_start: 0.3665 (mtp) cc_final: 0.3264 (mtp) REVERT: 1 19 ARG cc_start: 0.7736 (mtm-85) cc_final: 0.5781 (mpt180) REVERT: 1 100 ASN cc_start: 0.7481 (m-40) cc_final: 0.7139 (m-40) REVERT: 2 41 MET cc_start: 0.8005 (tpp) cc_final: 0.7612 (tpp) REVERT: 2 78 LYS cc_start: 0.8535 (tppt) cc_final: 0.8302 (mmtt) REVERT: A 28 ARG cc_start: 0.7433 (mmt180) cc_final: 0.5588 (tpt170) REVERT: B 11 GLU cc_start: 0.8158 (OUTLIER) cc_final: 0.7732 (pm20) REVERT: B 90 TYR cc_start: 0.6996 (m-10) cc_final: 0.6658 (m-10) REVERT: C 11 GLU cc_start: 0.8068 (OUTLIER) cc_final: 0.7553 (pm20) REVERT: C 90 TYR cc_start: 0.7061 (m-10) cc_final: 0.6699 (m-10) REVERT: D 1 MET cc_start: 0.4589 (tpt) cc_final: 0.4040 (tpt) REVERT: D 90 TYR cc_start: 0.7096 (m-10) cc_final: 0.6536 (m-10) REVERT: E 1 MET cc_start: 0.4773 (tpt) cc_final: 0.4469 (tpt) REVERT: E 41 ILE cc_start: 0.7799 (OUTLIER) cc_final: 0.7349 (pt) REVERT: E 90 TYR cc_start: 0.7130 (m-10) cc_final: 0.6535 (m-10) REVERT: E 98 ASP cc_start: 0.6980 (m-30) cc_final: 0.6473 (t70) REVERT: F 28 ARG cc_start: 0.7438 (mmt180) cc_final: 0.5674 (tpt170) REVERT: G 137 ASP cc_start: 0.7965 (m-30) cc_final: 0.7482 (m-30) REVERT: H 113 ILE cc_start: 0.8715 (OUTLIER) cc_final: 0.8219 (pt) REVERT: H 137 ASP cc_start: 0.8116 (m-30) cc_final: 0.7751 (m-30) REVERT: I 113 ILE cc_start: 0.8706 (OUTLIER) cc_final: 0.8255 (pt) REVERT: I 137 ASP cc_start: 0.8126 (m-30) cc_final: 0.7772 (m-30) REVERT: L 11 LYS cc_start: 0.7955 (OUTLIER) cc_final: 0.6060 (tptt) REVERT: L 137 ASP cc_start: 0.7972 (m-30) cc_final: 0.7496 (m-30) REVERT: M 15 THR cc_start: 0.7920 (t) cc_final: 0.7665 (m) REVERT: M 235 GLU cc_start: 0.6512 (OUTLIER) cc_final: 0.6135 (tp30) REVERT: N 87 TYR cc_start: 0.6298 (t80) cc_final: 0.5824 (t80) REVERT: N 257 GLU cc_start: 0.7044 (pm20) cc_final: 0.6807 (pm20) REVERT: N 259 LEU cc_start: 0.8246 (OUTLIER) cc_final: 0.7903 (tt) REVERT: N 293 LEU cc_start: 0.7932 (OUTLIER) cc_final: 0.7728 (tt) REVERT: N 382 MET cc_start: 0.8374 (ttp) cc_final: 0.7961 (ttt) REVERT: O 24 ARG cc_start: 0.7468 (OUTLIER) cc_final: 0.6733 (mtp180) REVERT: O 151 ASN cc_start: 0.7599 (m-40) cc_final: 0.5955 (p0) REVERT: O 235 GLU cc_start: 0.6585 (OUTLIER) cc_final: 0.6181 (tp30) REVERT: O 327 LEU cc_start: 0.8260 (tp) cc_final: 0.7854 (pt) REVERT: O 382 MET cc_start: 0.8458 (ttp) cc_final: 0.8010 (ttt) REVERT: P 147 MET cc_start: 0.6669 (mtp) cc_final: 0.6097 (mtp) REVERT: P 151 ASN cc_start: 0.7317 (m-40) cc_final: 0.5781 (p0) REVERT: P 191 MET cc_start: 0.8478 (mmm) cc_final: 0.7998 (mmm) REVERT: P 207 TYR cc_start: 0.7697 (p90) cc_final: 0.6973 (p90) REVERT: P 259 LEU cc_start: 0.8172 (OUTLIER) cc_final: 0.7918 (tt) REVERT: Q 3 LYS cc_start: 0.7233 (tptp) cc_final: 0.6989 (mmmt) REVERT: Q 207 TYR cc_start: 0.7897 (p90) cc_final: 0.7278 (p90) REVERT: Q 235 GLU cc_start: 0.6718 (OUTLIER) cc_final: 0.5688 (tp30) REVERT: Q 259 LEU cc_start: 0.8604 (OUTLIER) cc_final: 0.8260 (tt) REVERT: R 24 ARG cc_start: 0.7482 (OUTLIER) cc_final: 0.7008 (mtp180) REVERT: R 87 TYR cc_start: 0.6316 (t80) cc_final: 0.5836 (t80) REVERT: R 235 GLU cc_start: 0.6484 (OUTLIER) cc_final: 0.6052 (tp30) REVERT: R 259 LEU cc_start: 0.8409 (OUTLIER) cc_final: 0.8176 (tt) REVERT: R 293 LEU cc_start: 0.8023 (OUTLIER) cc_final: 0.7821 (tt) REVERT: S 81 ILE cc_start: 0.6522 (OUTLIER) cc_final: 0.5956 (mt) REVERT: S 123 ASP cc_start: 0.3665 (OUTLIER) cc_final: 0.3238 (m-30) REVERT: S 180 HIS cc_start: 0.7297 (OUTLIER) cc_final: 0.6803 (t-90) REVERT: T 64 THR cc_start: 0.5666 (OUTLIER) cc_final: 0.5435 (p) REVERT: T 82 ARG cc_start: 0.6424 (mtm-85) cc_final: 0.5895 (mtp-110) REVERT: T 198 ARG cc_start: 0.6915 (OUTLIER) cc_final: 0.6625 (mmm160) REVERT: T 382 MET cc_start: 0.7395 (ptm) cc_final: 0.5778 (mmt) REVERT: U 82 ARG cc_start: 0.6348 (mtm-85) cc_final: 0.6093 (mtp-110) REVERT: U 147 MET cc_start: 0.5281 (mmp) cc_final: 0.4535 (mmm) REVERT: U 212 LYS cc_start: 0.2715 (OUTLIER) cc_final: 0.2418 (mtpt) REVERT: U 382 MET cc_start: 0.7360 (ptm) cc_final: 0.5426 (mmt) REVERT: V 64 THR cc_start: 0.5912 (OUTLIER) cc_final: 0.5615 (p) REVERT: V 198 ARG cc_start: 0.6807 (OUTLIER) cc_final: 0.6583 (mmp-170) REVERT: W 123 ASP cc_start: 0.3814 (OUTLIER) cc_final: 0.3283 (p0) REVERT: W 245 HIS cc_start: 0.8073 (OUTLIER) cc_final: 0.7724 (m-70) REVERT: W 382 MET cc_start: 0.7515 (ttp) cc_final: 0.6685 (ttm) REVERT: X 24 ARG cc_start: 0.6873 (OUTLIER) cc_final: 0.6458 (mmm-85) REVERT: X 382 MET cc_start: 0.6462 (ttm) cc_final: 0.5554 (mmt) REVERT: Y 16 ASP cc_start: 0.7983 (t0) cc_final: 0.7696 (t0) REVERT: Y 48 SER cc_start: 0.8428 (p) cc_final: 0.7923 (t) REVERT: Y 101 GLU cc_start: 0.8127 (OUTLIER) cc_final: 0.7672 (tt0) REVERT: Y 116 ASP cc_start: 0.8031 (m-30) cc_final: 0.7775 (m-30) REVERT: Z 3 MET cc_start: 0.8413 (tpp) cc_final: 0.8201 (ttm) REVERT: Z 16 ASP cc_start: 0.7931 (t0) cc_final: 0.7691 (t0) REVERT: Z 48 SER cc_start: 0.8297 (p) cc_final: 0.7821 (t) REVERT: Z 53 GLN cc_start: 0.8245 (OUTLIER) cc_final: 0.6778 (tm-30) REVERT: Z 56 ASP cc_start: 0.7917 (OUTLIER) cc_final: 0.7378 (m-30) REVERT: Z 101 GLU cc_start: 0.8147 (OUTLIER) cc_final: 0.7640 (tt0) REVERT: Z 116 ASP cc_start: 0.7900 (m-30) cc_final: 0.7638 (m-30) REVERT: a 77 ARG cc_start: 0.7935 (OUTLIER) cc_final: 0.7298 (ttm110) REVERT: b 45 GLN cc_start: 0.5922 (mt0) cc_final: 0.5587 (mt0) REVERT: b 52 LEU cc_start: 0.8083 (tp) cc_final: 0.7768 (mt) REVERT: b 59 ARG cc_start: 0.7262 (tpp80) cc_final: 0.6918 (tpp-160) REVERT: b 83 LYS cc_start: 0.8442 (ttmt) cc_final: 0.8093 (tttp) REVERT: c 77 ARG cc_start: 0.8099 (OUTLIER) cc_final: 0.7521 (mtm180) REVERT: c 123 LEU cc_start: 0.7705 (mt) cc_final: 0.7437 (mt) REVERT: d 52 LEU cc_start: 0.8181 (mt) cc_final: 0.7959 (mt) REVERT: d 73 ASP cc_start: 0.6284 (OUTLIER) cc_final: 0.5716 (p0) REVERT: d 94 THR cc_start: 0.7272 (m) cc_final: 0.6754 (p) REVERT: e 16 GLU cc_start: 0.7359 (pm20) cc_final: 0.6405 (tt0) REVERT: f 11 LYS cc_start: 0.8109 (mttt) cc_final: 0.7528 (mtmm) REVERT: f 45 GLN cc_start: 0.5525 (mt0) cc_final: 0.5093 (mp10) REVERT: f 62 TYR cc_start: 0.5925 (OUTLIER) cc_final: 0.5295 (t80) REVERT: f 83 LYS cc_start: 0.8404 (ttmt) cc_final: 0.8176 (tttp) REVERT: g 77 ARG cc_start: 0.7952 (OUTLIER) cc_final: 0.7350 (mtm110) REVERT: h 11 LYS cc_start: 0.8109 (mttt) cc_final: 0.7553 (mppt) REVERT: h 83 LYS cc_start: 0.8484 (OUTLIER) cc_final: 0.8142 (tttp) REVERT: h 94 THR cc_start: 0.7464 (m) cc_final: 0.7089 (p) REVERT: i 50 LEU cc_start: 0.7209 (OUTLIER) cc_final: 0.6919 (mp) REVERT: i 65 ARG cc_start: 0.4038 (OUTLIER) cc_final: 0.3455 (ttp-110) REVERT: i 77 ARG cc_start: 0.8177 (OUTLIER) cc_final: 0.7560 (mtm180) REVERT: i 118 LEU cc_start: 0.8280 (mp) cc_final: 0.8037 (mt) REVERT: j 11 LYS cc_start: 0.8264 (mttt) cc_final: 0.7538 (mppt) REVERT: j 94 THR cc_start: 0.7339 (m) cc_final: 0.7016 (p) REVERT: k 52 LEU cc_start: 0.8025 (tt) cc_final: 0.7532 (tt) REVERT: l 11 LYS cc_start: 0.8138 (mttt) cc_final: 0.7553 (mtmm) REVERT: l 31 GLU cc_start: 0.6068 (mm-30) cc_final: 0.5800 (mm-30) REVERT: l 45 GLN cc_start: 0.5878 (mt0) cc_final: 0.5341 (mp10) REVERT: l 52 LEU cc_start: 0.8034 (tp) cc_final: 0.7781 (mt) REVERT: l 83 LYS cc_start: 0.8464 (ttmt) cc_final: 0.8179 (tttp) REVERT: m 101 GLU cc_start: 0.8259 (OUTLIER) cc_final: 0.7477 (tt0) REVERT: n 3 MET cc_start: 0.8448 (tpp) cc_final: 0.7971 (ttm) REVERT: n 101 GLU cc_start: 0.8118 (OUTLIER) cc_final: 0.7640 (tt0) REVERT: o 3 MET cc_start: 0.8544 (tpp) cc_final: 0.8174 (ttm) REVERT: o 48 SER cc_start: 0.8242 (p) cc_final: 0.7821 (t) REVERT: o 53 GLN cc_start: 0.8294 (OUTLIER) cc_final: 0.6833 (tm-30) REVERT: o 101 GLU cc_start: 0.8155 (OUTLIER) cc_final: 0.7706 (tt0) REVERT: o 116 ASP cc_start: 0.7908 (m-30) cc_final: 0.7615 (m-30) REVERT: p 101 GLU cc_start: 0.8232 (OUTLIER) cc_final: 0.7462 (tt0) REVERT: p 129 ILE cc_start: 0.8202 (mt) cc_final: 0.7952 (mm) REVERT: q 18 ARG cc_start: 0.8042 (mtm-85) cc_final: 0.7552 (mtp180) REVERT: q 101 GLU cc_start: 0.7950 (OUTLIER) cc_final: 0.7446 (tt0) REVERT: q 141 LEU cc_start: 0.8690 (mt) cc_final: 0.8428 (mp) REVERT: r 18 ARG cc_start: 0.8147 (mtm-85) cc_final: 0.7808 (mtp180) REVERT: r 101 GLU cc_start: 0.7907 (OUTLIER) cc_final: 0.7449 (tt0) REVERT: s 3 MET cc_start: 0.1631 (tmm) cc_final: 0.1409 (tmm) REVERT: s 101 GLU cc_start: 0.7918 (OUTLIER) cc_final: 0.7599 (tm-30) REVERT: t 16 ASP cc_start: 0.8205 (t0) cc_final: 0.7901 (t0) REVERT: t 18 ARG cc_start: 0.7748 (mtp85) cc_final: 0.7081 (mtp180) REVERT: t 101 GLU cc_start: 0.8019 (OUTLIER) cc_final: 0.7546 (tt0) REVERT: u 18 ARG cc_start: 0.8247 (mtm-85) cc_final: 0.7769 (mtp180) REVERT: u 101 GLU cc_start: 0.7868 (OUTLIER) cc_final: 0.7371 (tt0) REVERT: u 124 VAL cc_start: 0.8408 (OUTLIER) cc_final: 0.8161 (p) REVERT: v 18 ARG cc_start: 0.8092 (mtm-85) cc_final: 0.7757 (mtp85) REVERT: v 101 GLU cc_start: 0.8033 (OUTLIER) cc_final: 0.7740 (tm-30) REVERT: w 78 LYS cc_start: 0.8564 (tppt) cc_final: 0.8264 (mmtt) REVERT: y 78 LYS cc_start: 0.8550 (tppt) cc_final: 0.8328 (mmtt) REVERT: y 100 ASN cc_start: 0.7321 (m110) cc_final: 0.7060 (m110) REVERT: z 78 LYS cc_start: 0.8511 (tppt) cc_final: 0.8283 (mmtt) REVERT: z 116 ASP cc_start: 0.7021 (m-30) cc_final: 0.6603 (m-30) outliers start: 550 outliers final: 486 residues processed: 1691 average time/residue: 0.6942 time to fit residues: 2043.9386 Evaluate side-chains 1836 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 540 poor density : 1296 time to evaluate : 6.781 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 8 MET Chi-restraints excluded: chain 1 residue 18 ARG Chi-restraints excluded: chain 1 residue 27 ASP Chi-restraints excluded: chain 1 residue 28 ASP Chi-restraints excluded: chain 1 residue 31 THR Chi-restraints excluded: chain 1 residue 63 ILE Chi-restraints excluded: chain 1 residue 88 VAL Chi-restraints excluded: chain 1 residue 93 ASP Chi-restraints excluded: chain 1 residue 95 ILE Chi-restraints excluded: chain 1 residue 137 THR Chi-restraints excluded: chain 2 residue 8 MET Chi-restraints excluded: chain 2 residue 31 THR Chi-restraints excluded: chain 2 residue 37 ASP Chi-restraints excluded: chain 2 residue 88 VAL Chi-restraints excluded: chain 2 residue 93 ASP Chi-restraints excluded: chain 2 residue 95 ILE Chi-restraints excluded: chain 2 residue 100 ASN Chi-restraints excluded: chain 2 residue 124 VAL Chi-restraints excluded: chain 2 residue 133 GLU Chi-restraints excluded: chain 2 residue 137 THR Chi-restraints excluded: chain A residue 16 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain B residue 11 GLU Chi-restraints excluded: chain B residue 39 THR Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 76 GLU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 11 GLU Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 73 GLU Chi-restraints excluded: chain C residue 76 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 16 THR Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 65 THR Chi-restraints excluded: chain D residue 76 GLU Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 41 ILE Chi-restraints excluded: chain E residue 76 GLU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 16 THR Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 72 VAL Chi-restraints excluded: chain G residue 103 VAL Chi-restraints excluded: chain G residue 113 ILE Chi-restraints excluded: chain G residue 127 THR Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 142 ASP Chi-restraints excluded: chain H residue 8 THR Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 72 VAL Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 113 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain H residue 149 ILE Chi-restraints excluded: chain I residue 8 THR Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 72 VAL Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 103 VAL Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 142 ASP Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 103 VAL Chi-restraints excluded: chain J residue 113 ILE Chi-restraints excluded: chain J residue 127 THR Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 142 ASP Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 103 VAL Chi-restraints excluded: chain K residue 113 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 142 ASP Chi-restraints excluded: chain L residue 11 LYS Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 103 VAL Chi-restraints excluded: chain L residue 113 ILE Chi-restraints excluded: chain L residue 127 THR Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain L residue 142 ASP Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 23 ARG Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 122 LEU Chi-restraints excluded: chain M residue 126 LEU Chi-restraints excluded: chain M residue 139 VAL Chi-restraints excluded: chain M residue 161 THR Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 171 THR Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 226 VAL Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain M residue 235 GLU Chi-restraints excluded: chain M residue 310 SER Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 33 THR Chi-restraints excluded: chain N residue 126 LEU Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain N residue 171 THR Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 249 THR Chi-restraints excluded: chain N residue 251 ILE Chi-restraints excluded: chain N residue 259 LEU Chi-restraints excluded: chain N residue 293 LEU Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 23 ARG Chi-restraints excluded: chain O residue 24 ARG Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 139 VAL Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 164 ILE Chi-restraints excluded: chain O residue 171 THR Chi-restraints excluded: chain O residue 191 MET Chi-restraints excluded: chain O residue 202 ASP Chi-restraints excluded: chain O residue 235 GLU Chi-restraints excluded: chain O residue 245 HIS Chi-restraints excluded: chain O residue 249 THR Chi-restraints excluded: chain O residue 257 GLU Chi-restraints excluded: chain O residue 301 THR Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 23 ARG Chi-restraints excluded: chain P residue 33 THR Chi-restraints excluded: chain P residue 55 GLU Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 126 LEU Chi-restraints excluded: chain P residue 139 VAL Chi-restraints excluded: chain P residue 163 VAL Chi-restraints excluded: chain P residue 171 THR Chi-restraints excluded: chain P residue 187 LEU Chi-restraints excluded: chain P residue 226 VAL Chi-restraints excluded: chain P residue 245 HIS Chi-restraints excluded: chain P residue 249 THR Chi-restraints excluded: chain P residue 253 ILE Chi-restraints excluded: chain P residue 257 GLU Chi-restraints excluded: chain P residue 259 LEU Chi-restraints excluded: chain P residue 288 MET Chi-restraints excluded: chain P residue 380 TYR Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 37 VAL Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 126 LEU Chi-restraints excluded: chain Q residue 139 VAL Chi-restraints excluded: chain Q residue 147 MET Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 164 ILE Chi-restraints excluded: chain Q residue 171 THR Chi-restraints excluded: chain Q residue 191 MET Chi-restraints excluded: chain Q residue 208 THR Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 235 GLU Chi-restraints excluded: chain Q residue 245 HIS Chi-restraints excluded: chain Q residue 251 ILE Chi-restraints excluded: chain Q residue 259 LEU Chi-restraints excluded: chain Q residue 272 ASP Chi-restraints excluded: chain R residue 4 LEU Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 24 ARG Chi-restraints excluded: chain R residue 33 THR Chi-restraints excluded: chain R residue 104 ILE Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 126 LEU Chi-restraints excluded: chain R residue 139 VAL Chi-restraints excluded: chain R residue 145 ILE Chi-restraints excluded: chain R residue 161 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 164 ILE Chi-restraints excluded: chain R residue 208 THR Chi-restraints excluded: chain R residue 226 VAL Chi-restraints excluded: chain R residue 227 VAL Chi-restraints excluded: chain R residue 235 GLU Chi-restraints excluded: chain R residue 249 THR Chi-restraints excluded: chain R residue 251 ILE Chi-restraints excluded: chain R residue 259 LEU Chi-restraints excluded: chain R residue 293 LEU Chi-restraints excluded: chain R residue 359 ILE Chi-restraints excluded: chain R residue 380 TYR Chi-restraints excluded: chain R residue 381 THR Chi-restraints excluded: chain S residue 10 THR Chi-restraints excluded: chain S residue 13 THR Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 33 THR Chi-restraints excluded: chain S residue 41 VAL Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 85 VAL Chi-restraints excluded: chain S residue 123 ASP Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 180 HIS Chi-restraints excluded: chain S residue 195 MET Chi-restraints excluded: chain S residue 201 ASP Chi-restraints excluded: chain S residue 220 ILE Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 230 ILE Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 251 ILE Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 342 ILE Chi-restraints excluded: chain S residue 365 VAL Chi-restraints excluded: chain S residue 369 TYR Chi-restraints excluded: chain T residue 33 THR Chi-restraints excluded: chain T residue 64 THR Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain T residue 123 ASP Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 198 ARG Chi-restraints excluded: chain T residue 201 ASP Chi-restraints excluded: chain T residue 208 THR Chi-restraints excluded: chain T residue 220 ILE Chi-restraints excluded: chain T residue 226 VAL Chi-restraints excluded: chain T residue 230 ILE Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 251 ILE Chi-restraints excluded: chain T residue 260 VAL Chi-restraints excluded: chain T residue 333 THR Chi-restraints excluded: chain U residue 13 THR Chi-restraints excluded: chain U residue 33 THR Chi-restraints excluded: chain U residue 37 VAL Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 90 THR Chi-restraints excluded: chain U residue 132 LEU Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 195 MET Chi-restraints excluded: chain U residue 201 ASP Chi-restraints excluded: chain U residue 208 THR Chi-restraints excluded: chain U residue 212 LYS Chi-restraints excluded: chain U residue 220 ILE Chi-restraints excluded: chain U residue 226 VAL Chi-restraints excluded: chain U residue 230 ILE Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 251 ILE Chi-restraints excluded: chain U residue 297 ARG Chi-restraints excluded: chain U residue 333 THR Chi-restraints excluded: chain U residue 375 TYR Chi-restraints excluded: chain V residue 31 ILE Chi-restraints excluded: chain V residue 33 THR Chi-restraints excluded: chain V residue 64 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 123 ASP Chi-restraints excluded: chain V residue 139 VAL Chi-restraints excluded: chain V residue 198 ARG Chi-restraints excluded: chain V residue 201 ASP Chi-restraints excluded: chain V residue 220 ILE Chi-restraints excluded: chain V residue 234 VAL Chi-restraints excluded: chain V residue 251 ILE Chi-restraints excluded: chain V residue 260 VAL Chi-restraints excluded: chain V residue 365 VAL Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 81 ILE Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 90 THR Chi-restraints excluded: chain W residue 123 ASP Chi-restraints excluded: chain W residue 132 LEU Chi-restraints excluded: chain W residue 137 GLU Chi-restraints excluded: chain W residue 139 VAL Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 195 MET Chi-restraints excluded: chain W residue 201 ASP Chi-restraints excluded: chain W residue 208 THR Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 226 VAL Chi-restraints excluded: chain W residue 234 VAL Chi-restraints excluded: chain W residue 245 HIS Chi-restraints excluded: chain W residue 251 ILE Chi-restraints excluded: chain W residue 260 VAL Chi-restraints excluded: chain W residue 333 THR Chi-restraints excluded: chain W residue 342 ILE Chi-restraints excluded: chain W residue 365 VAL Chi-restraints excluded: chain X residue 17 THR Chi-restraints excluded: chain X residue 24 ARG Chi-restraints excluded: chain X residue 33 THR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 85 VAL Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 234 VAL Chi-restraints excluded: chain X residue 251 ILE Chi-restraints excluded: chain X residue 260 VAL Chi-restraints excluded: chain X residue 342 ILE Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 31 THR Chi-restraints excluded: chain Y residue 32 THR Chi-restraints excluded: chain Y residue 88 VAL Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 123 VAL Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 32 THR Chi-restraints excluded: chain Z residue 53 GLN Chi-restraints excluded: chain Z residue 56 ASP Chi-restraints excluded: chain Z residue 60 THR Chi-restraints excluded: chain Z residue 101 GLU Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain a residue 62 TYR Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 77 ARG Chi-restraints excluded: chain a residue 88 SER Chi-restraints excluded: chain a residue 89 THR Chi-restraints excluded: chain a residue 110 SER Chi-restraints excluded: chain a residue 128 VAL Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 9 ASP Chi-restraints excluded: chain b residue 12 THR Chi-restraints excluded: chain b residue 62 TYR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 88 SER Chi-restraints excluded: chain c residue 62 TYR Chi-restraints excluded: chain c residue 75 THR Chi-restraints excluded: chain c residue 77 ARG Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 80 LEU Chi-restraints excluded: chain c residue 81 SER Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 89 THR Chi-restraints excluded: chain c residue 110 SER Chi-restraints excluded: chain d residue 4 ILE Chi-restraints excluded: chain d residue 9 ASP Chi-restraints excluded: chain d residue 12 THR Chi-restraints excluded: chain d residue 62 TYR Chi-restraints excluded: chain d residue 73 ASP Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain d residue 88 SER Chi-restraints excluded: chain e residue 49 VAL Chi-restraints excluded: chain e residue 62 TYR Chi-restraints excluded: chain e residue 79 ILE Chi-restraints excluded: chain e residue 81 SER Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 128 VAL Chi-restraints excluded: chain f residue 4 ILE Chi-restraints excluded: chain f residue 12 THR Chi-restraints excluded: chain f residue 29 ILE Chi-restraints excluded: chain f residue 36 VAL Chi-restraints excluded: chain f residue 62 TYR Chi-restraints excluded: chain f residue 80 LEU Chi-restraints excluded: chain f residue 88 SER Chi-restraints excluded: chain f residue 109 SER Chi-restraints excluded: chain g residue 62 TYR Chi-restraints excluded: chain g residue 75 THR Chi-restraints excluded: chain g residue 77 ARG Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 83 LYS Chi-restraints excluded: chain g residue 88 SER Chi-restraints excluded: chain g residue 89 THR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 9 ASP Chi-restraints excluded: chain h residue 29 ILE Chi-restraints excluded: chain h residue 62 TYR Chi-restraints excluded: chain h residue 73 ASP Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 83 LYS Chi-restraints excluded: chain h residue 88 SER Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain i residue 62 TYR Chi-restraints excluded: chain i residue 65 ARG Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 77 ARG Chi-restraints excluded: chain i residue 81 SER Chi-restraints excluded: chain i residue 88 SER Chi-restraints excluded: chain i residue 89 THR Chi-restraints excluded: chain i residue 128 VAL Chi-restraints excluded: chain j residue 4 ILE Chi-restraints excluded: chain j residue 12 THR Chi-restraints excluded: chain j residue 25 VAL Chi-restraints excluded: chain j residue 37 ASP Chi-restraints excluded: chain j residue 62 TYR Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain j residue 88 SER Chi-restraints excluded: chain k residue 50 LEU Chi-restraints excluded: chain k residue 62 TYR Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 88 SER Chi-restraints excluded: chain k residue 89 THR Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain l residue 9 ASP Chi-restraints excluded: chain l residue 12 THR Chi-restraints excluded: chain l residue 32 VAL Chi-restraints excluded: chain l residue 62 TYR Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 87 VAL Chi-restraints excluded: chain l residue 88 SER Chi-restraints excluded: chain l residue 109 SER Chi-restraints excluded: chain m residue 31 THR Chi-restraints excluded: chain m residue 32 THR Chi-restraints excluded: chain m residue 33 SER Chi-restraints excluded: chain m residue 60 THR Chi-restraints excluded: chain m residue 88 VAL Chi-restraints excluded: chain m residue 93 ASP Chi-restraints excluded: chain m residue 101 GLU Chi-restraints excluded: chain m residue 123 VAL Chi-restraints excluded: chain m residue 126 GLU Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 32 THR Chi-restraints excluded: chain n residue 33 SER Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 97 SER Chi-restraints excluded: chain n residue 101 GLU Chi-restraints excluded: chain n residue 123 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 32 THR Chi-restraints excluded: chain o residue 53 GLN Chi-restraints excluded: chain o residue 60 THR Chi-restraints excluded: chain o residue 101 GLU Chi-restraints excluded: chain o residue 123 VAL Chi-restraints excluded: chain p residue 31 THR Chi-restraints excluded: chain p residue 32 THR Chi-restraints excluded: chain p residue 33 SER Chi-restraints excluded: chain p residue 60 THR Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 123 VAL Chi-restraints excluded: chain p residue 133 GLU Chi-restraints excluded: chain q residue 21 ILE Chi-restraints excluded: chain q residue 31 THR Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 93 ASP Chi-restraints excluded: chain q residue 101 GLU Chi-restraints excluded: chain q residue 117 SER Chi-restraints excluded: chain q residue 123 VAL Chi-restraints excluded: chain q residue 137 THR Chi-restraints excluded: chain r residue 21 ILE Chi-restraints excluded: chain r residue 40 THR Chi-restraints excluded: chain r residue 71 THR Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 123 VAL Chi-restraints excluded: chain r residue 137 THR Chi-restraints excluded: chain s residue 21 ILE Chi-restraints excluded: chain s residue 31 THR Chi-restraints excluded: chain s residue 40 THR Chi-restraints excluded: chain s residue 63 ILE Chi-restraints excluded: chain s residue 93 ASP Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 101 GLU Chi-restraints excluded: chain s residue 123 VAL Chi-restraints excluded: chain s residue 137 THR Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain t residue 21 ILE Chi-restraints excluded: chain t residue 31 THR Chi-restraints excluded: chain t residue 40 THR Chi-restraints excluded: chain t residue 63 ILE Chi-restraints excluded: chain t residue 71 THR Chi-restraints excluded: chain t residue 93 ASP Chi-restraints excluded: chain t residue 101 GLU Chi-restraints excluded: chain t residue 117 SER Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 137 THR Chi-restraints excluded: chain u residue 21 ILE Chi-restraints excluded: chain u residue 27 ASP Chi-restraints excluded: chain u residue 31 THR Chi-restraints excluded: chain u residue 40 THR Chi-restraints excluded: chain u residue 63 ILE Chi-restraints excluded: chain u residue 71 THR Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 101 GLU Chi-restraints excluded: chain u residue 117 SER Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain u residue 124 VAL Chi-restraints excluded: chain u residue 137 THR Chi-restraints excluded: chain v residue 21 ILE Chi-restraints excluded: chain v residue 31 THR Chi-restraints excluded: chain v residue 40 THR Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 101 GLU Chi-restraints excluded: chain v residue 117 SER Chi-restraints excluded: chain v residue 123 VAL Chi-restraints excluded: chain v residue 137 THR Chi-restraints excluded: chain w residue 28 ASP Chi-restraints excluded: chain w residue 31 THR Chi-restraints excluded: chain w residue 37 ASP Chi-restraints excluded: chain w residue 63 ILE Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 93 ASP Chi-restraints excluded: chain w residue 95 ILE Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 133 GLU Chi-restraints excluded: chain w residue 137 THR Chi-restraints excluded: chain w residue 138 ILE Chi-restraints excluded: chain x residue 8 MET Chi-restraints excluded: chain x residue 27 ASP Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 31 THR Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 93 ASP Chi-restraints excluded: chain x residue 133 GLU Chi-restraints excluded: chain x residue 137 THR Chi-restraints excluded: chain y residue 8 MET Chi-restraints excluded: chain y residue 31 THR Chi-restraints excluded: chain y residue 36 VAL Chi-restraints excluded: chain y residue 37 ASP Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 95 ILE Chi-restraints excluded: chain y residue 111 GLN Chi-restraints excluded: chain y residue 133 GLU Chi-restraints excluded: chain y residue 137 THR Chi-restraints excluded: chain z residue 28 ASP Chi-restraints excluded: chain z residue 31 THR Chi-restraints excluded: chain z residue 32 THR Chi-restraints excluded: chain z residue 37 ASP Chi-restraints excluded: chain z residue 63 ILE Chi-restraints excluded: chain z residue 88 VAL Chi-restraints excluded: chain z residue 93 ASP Chi-restraints excluded: chain z residue 112 LYS Chi-restraints excluded: chain z residue 123 VAL Chi-restraints excluded: chain z residue 133 GLU Chi-restraints excluded: chain z residue 137 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1020 random chunks: chunk 642 optimal weight: 10.0000 chunk 861 optimal weight: 3.9990 chunk 247 optimal weight: 1.9990 chunk 746 optimal weight: 0.0470 chunk 119 optimal weight: 5.9990 chunk 224 optimal weight: 10.0000 chunk 810 optimal weight: 6.9990 chunk 339 optimal weight: 6.9990 chunk 832 optimal weight: 8.9990 chunk 102 optimal weight: 2.9990 chunk 149 optimal weight: 10.0000 overall best weight: 3.0086 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** I 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 124 ASN ** d 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 124 ASN h 124 ASN k 124 ASN ** v 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3729 r_free = 0.3729 target = 0.149400 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3407 r_free = 0.3407 target = 0.124511 restraints weight = 131799.084| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3394 r_free = 0.3394 target = 0.124118 restraints weight = 146731.822| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3410 r_free = 0.3410 target = 0.125335 restraints weight = 121668.692| |-----------------------------------------------------------------------------| r_work (final): 0.3381 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7678 moved from start: 0.4827 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.231 80310 Z= 0.383 Angle : 0.720 59.200 109356 Z= 0.382 Chirality : 0.049 0.450 12528 Planarity : 0.005 0.128 14310 Dihedral : 7.258 59.466 11368 Min Nonbonded Distance : 1.529 Molprobity Statistics. All-atom Clashscore : 10.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.33 % Favored : 91.67 % Rotamer: Outliers : 6.49 % Allowed : 21.49 % Favored : 72.03 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.18 (0.08), residues: 10188 helix: 0.03 (0.12), residues: 2064 sheet: 0.16 (0.13), residues: 1686 loop : -2.59 (0.07), residues: 6438 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP j 40 HIS 0.005 0.001 HIS r 72 PHE 0.049 0.003 PHE y 90 TYR 0.058 0.002 TYR Q 87 ARG 0.042 0.001 ARG V 355 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 29651.69 seconds wall clock time: 506 minutes 37.55 seconds (30397.55 seconds total)