Starting phenix.real_space_refine on Mon Sep 30 04:45:14 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyk_35824/09_2024/8iyk_35824.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyk_35824/09_2024/8iyk_35824.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.95 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyk_35824/09_2024/8iyk_35824.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyk_35824/09_2024/8iyk_35824.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyk_35824/09_2024/8iyk_35824.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyk_35824/09_2024/8iyk_35824.cif" } resolution = 2.95 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.001 sd= 0.090 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians Fe 12 7.16 5 S 276 5.16 5 C 48441 2.51 5 N 13224 2.21 5 O 15417 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 145 residue(s): 0.17s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 77370 Number of models: 1 Model: "" Number of chains: 45 Chain: "V" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "M" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 884 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 6, 'TRANS': 102} Chain: "J" Number of atoms: 6720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 861, 6720 Classifications: {'peptide': 861} Link IDs: {'PTRANS': 40, 'TRANS': 820} Chain: "v" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "m" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 884 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 6, 'TRANS': 102} Chain: "L" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1801 Classifications: {'peptide': 232} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 222} Chain: "H" Number of atoms: 250 Number of conformers: 1 Conformer: "" Number of residues, atoms: 33, 250 Classifications: {'peptide': 33} Link IDs: {'PTRANS': 1, 'TRANS': 31} Chain: "I" Number of atoms: 865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 865 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 3, 'TRANS': 118} Chain: "B" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "b" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "A" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "a" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "C" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "c" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "D" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "E" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 884 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 6, 'TRANS': 102} Chain: "F" Number of atoms: 6720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 861, 6720 Classifications: {'peptide': 861} Link IDs: {'PTRANS': 40, 'TRANS': 820} Chain: "G" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "K" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 884 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 6, 'TRANS': 102} Chain: "N" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1801 Classifications: {'peptide': 232} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 222} Chain: "O" Number of atoms: 250 Number of conformers: 1 Conformer: "" Number of residues, atoms: 33, 250 Classifications: {'peptide': 33} Link IDs: {'PTRANS': 1, 'TRANS': 31} Chain: "P" Number of atoms: 865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 865 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 3, 'TRANS': 118} Chain: "Q" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "R" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "S" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "T" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "U" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "W" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "X" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "Y" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 884 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 6, 'TRANS': 102} Chain: "Z" Number of atoms: 6720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 861, 6720 Classifications: {'peptide': 861} Link IDs: {'PTRANS': 40, 'TRANS': 820} Chain: "d" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "e" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 884 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 6, 'TRANS': 102} Chain: "f" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1801 Classifications: {'peptide': 232} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 222} Chain: "g" Number of atoms: 250 Number of conformers: 1 Conformer: "" Number of residues, atoms: 33, 250 Classifications: {'peptide': 33} Link IDs: {'PTRANS': 1, 'TRANS': 31} Chain: "h" Number of atoms: 865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 865 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 3, 'TRANS': 118} Chain: "i" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "j" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "k" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "l" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "n" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "o" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "L" Number of atoms: 8 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 8 Unusual residues: {'SF4': 1} Classifications: {'undetermined': 1} Chain: "N" Number of atoms: 8 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 8 Unusual residues: {'SF4': 1} Classifications: {'undetermined': 1} Chain: "f" Number of atoms: 8 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 8 Unusual residues: {'SF4': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 13499 SG CYS L 182 50.423 77.450 171.327 1.00 54.94 S ATOM 13670 SG CYS L 205 53.716 71.605 170.736 1.00 52.50 S ATOM 13421 SG CYS L 173 56.598 77.346 169.878 1.00 50.61 S ATOM 13715 SG CYS L 212 53.109 74.755 165.761 1.00 63.98 S ATOM 39281 SG CYS N 182 116.982 62.326 171.307 1.00 52.74 S ATOM 39452 SG CYS N 205 120.326 68.261 170.667 1.00 53.74 S ATOM 39203 SG CYS N 173 114.054 67.793 169.888 1.00 53.60 S ATOM 39497 SG CYS N 212 118.065 66.066 165.793 1.00 62.06 S ATOM 65063 SG CYS f 182 96.793 127.635 171.249 1.00 53.57 S ATOM 65234 SG CYS f 205 90.052 127.650 170.723 1.00 55.15 S ATOM 64985 SG CYS f 173 93.588 122.314 169.902 1.00 55.37 S ATOM 65279 SG CYS f 212 93.132 126.651 165.738 1.00 65.76 S Time building chain proxies: 34.75, per 1000 atoms: 0.45 Number of scatterers: 77370 At special positions: 0 Unit cell: (166.501, 180.466, 450.09, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Fe 12 26.01 S 276 16.00 O 15417 8.00 N 13224 7.00 C 48441 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: 14.39 Conformation dependent library (CDL) restraints added in 7.8 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" SF4 L 301 " pdb="FE2 SF4 L 301 " - pdb=" SG CYS L 205 " pdb="FE4 SF4 L 301 " - pdb=" SG CYS L 212 " pdb="FE1 SF4 L 301 " - pdb=" SG CYS L 182 " pdb="FE3 SF4 L 301 " - pdb=" SG CYS L 173 " pdb=" SF4 N 301 " pdb="FE2 SF4 N 301 " - pdb=" SG CYS N 205 " pdb="FE4 SF4 N 301 " - pdb=" SG CYS N 212 " pdb="FE1 SF4 N 301 " - pdb=" SG CYS N 182 " pdb="FE3 SF4 N 301 " - pdb=" SG CYS N 173 " pdb=" SF4 f 301 " pdb="FE2 SF4 f 301 " - pdb=" SG CYS f 205 " pdb="FE4 SF4 f 301 " - pdb=" SG CYS f 212 " pdb="FE1 SF4 f 301 " - pdb=" SG CYS f 182 " pdb="FE3 SF4 f 301 " - pdb=" SG CYS f 173 " Number of angles added : 36 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 18648 Finding SS restraints... Secondary structure from input PDB file: 114 helices and 148 sheets defined 10.5% alpha, 26.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.55 Creating SS restraints... Processing helix chain 'V' and resid 92 through 103 Processing helix chain 'M' and resid 53 through 66 removed outlier: 4.419A pdb=" N VAL M 57 " --> pdb=" O GLU M 53 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N HIS M 65 " --> pdb=" O PHE M 61 " (cutoff:3.500A) Processing helix chain 'J' and resid 41 through 43 No H-bonds generated for 'chain 'J' and resid 41 through 43' Processing helix chain 'J' and resid 271 through 281 Processing helix chain 'J' and resid 297 through 309 Processing helix chain 'J' and resid 335 through 346 Processing helix chain 'J' and resid 419 through 424 removed outlier: 3.532A pdb=" N ALA J 424 " --> pdb=" O THR J 420 " (cutoff:3.500A) Processing helix chain 'J' and resid 440 through 458 Processing helix chain 'J' and resid 467 through 473 removed outlier: 3.776A pdb=" N LEU J 471 " --> pdb=" O ALA J 468 " (cutoff:3.500A) Processing helix chain 'J' and resid 594 through 600 removed outlier: 4.395A pdb=" N ILE J 598 " --> pdb=" O GLU J 594 " (cutoff:3.500A) Processing helix chain 'J' and resid 755 through 757 No H-bonds generated for 'chain 'J' and resid 755 through 757' Processing helix chain 'J' and resid 758 through 763 Processing helix chain 'J' and resid 810 through 816 removed outlier: 3.790A pdb=" N TYR J 814 " --> pdb=" O ASP J 810 " (cutoff:3.500A) Processing helix chain 'J' and resid 817 through 819 No H-bonds generated for 'chain 'J' and resid 817 through 819' Processing helix chain 'J' and resid 828 through 861 removed outlier: 3.651A pdb=" N LEU J 837 " --> pdb=" O GLU J 833 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N THR J 838 " --> pdb=" O LYS J 834 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N GLU J 839 " --> pdb=" O VAL J 835 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ASP J 840 " --> pdb=" O GLU J 836 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LYS J 850 " --> pdb=" O GLU J 846 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLU J 851 " --> pdb=" O GLU J 847 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ALA J 861 " --> pdb=" O ASP J 857 " (cutoff:3.500A) Processing helix chain 'v' and resid 92 through 103 Processing helix chain 'v' and resid 151 through 156 Processing helix chain 'm' and resid 52 through 66 removed outlier: 4.398A pdb=" N THR m 56 " --> pdb=" O ARG m 52 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N VAL m 57 " --> pdb=" O GLU m 53 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N HIS m 65 " --> pdb=" O PHE m 61 " (cutoff:3.500A) Processing helix chain 'L' and resid 5 through 13 removed outlier: 3.605A pdb=" N THR L 13 " --> pdb=" O LEU L 9 " (cutoff:3.500A) Processing helix chain 'L' and resid 29 through 32 Processing helix chain 'L' and resid 86 through 93 Processing helix chain 'L' and resid 111 through 113 No H-bonds generated for 'chain 'L' and resid 111 through 113' Processing helix chain 'L' and resid 114 through 118 Processing helix chain 'L' and resid 199 through 203 Processing helix chain 'L' and resid 208 through 215 removed outlier: 3.598A pdb=" N ARG L 215 " --> pdb=" O GLY L 211 " (cutoff:3.500A) Processing helix chain 'L' and resid 216 through 221 removed outlier: 5.237A pdb=" N GLY L 219 " --> pdb=" O ASN L 216 " (cutoff:3.500A) Processing helix chain 'L' and resid 226 through 231 removed outlier: 3.955A pdb=" N LEU L 230 " --> pdb=" O SER L 226 " (cutoff:3.500A) Processing helix chain 'H' and resid 818 through 842 removed outlier: 3.958A pdb=" N LYS H 824 " --> pdb=" O PRO H 820 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ALA H 825 " --> pdb=" O ALA H 821 " (cutoff:3.500A) Processing helix chain 'I' and resid 123 through 129 Processing helix chain 'I' and resid 142 through 147 removed outlier: 3.762A pdb=" N VAL I 147 " --> pdb=" O GLY I 143 " (cutoff:3.500A) Processing helix chain 'I' and resid 150 through 154 Processing helix chain 'B' and resid 92 through 102 removed outlier: 3.527A pdb=" N GLU B 102 " --> pdb=" O ALA B 98 " (cutoff:3.500A) Processing helix chain 'B' and resid 151 through 155 Processing helix chain 'b' and resid 92 through 103 Processing helix chain 'A' and resid 93 through 102 Processing helix chain 'a' and resid 92 through 103 Processing helix chain 'C' and resid 94 through 102 removed outlier: 3.532A pdb=" N GLU C 102 " --> pdb=" O ALA C 98 " (cutoff:3.500A) Processing helix chain 'C' and resid 151 through 155 Processing helix chain 'c' and resid 92 through 103 Processing helix chain 'D' and resid 92 through 103 Processing helix chain 'E' and resid 54 through 66 removed outlier: 3.822A pdb=" N HIS E 65 " --> pdb=" O PHE E 61 " (cutoff:3.500A) Processing helix chain 'F' and resid 41 through 43 No H-bonds generated for 'chain 'F' and resid 41 through 43' Processing helix chain 'F' and resid 271 through 281 Processing helix chain 'F' and resid 297 through 309 Processing helix chain 'F' and resid 335 through 346 Processing helix chain 'F' and resid 419 through 424 Processing helix chain 'F' and resid 440 through 458 Processing helix chain 'F' and resid 467 through 473 removed outlier: 3.794A pdb=" N LEU F 471 " --> pdb=" O ALA F 468 " (cutoff:3.500A) Processing helix chain 'F' and resid 594 through 600 removed outlier: 4.315A pdb=" N ILE F 598 " --> pdb=" O GLU F 594 " (cutoff:3.500A) Processing helix chain 'F' and resid 755 through 757 No H-bonds generated for 'chain 'F' and resid 755 through 757' Processing helix chain 'F' and resid 758 through 763 Processing helix chain 'F' and resid 810 through 818 removed outlier: 3.968A pdb=" N TYR F 814 " --> pdb=" O ASP F 810 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N PHE F 817 " --> pdb=" O GLY F 813 " (cutoff:3.500A) Processing helix chain 'F' and resid 828 through 860 removed outlier: 3.508A pdb=" N THR F 838 " --> pdb=" O LYS F 834 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLU F 839 " --> pdb=" O VAL F 835 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ASP F 840 " --> pdb=" O GLU F 836 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N LYS F 850 " --> pdb=" O GLU F 846 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N GLU F 851 " --> pdb=" O GLU F 847 " (cutoff:3.500A) Processing helix chain 'G' and resid 92 through 103 Processing helix chain 'G' and resid 151 through 156 Processing helix chain 'K' and resid 54 through 66 removed outlier: 3.642A pdb=" N HIS K 65 " --> pdb=" O PHE K 61 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N GLY K 66 " --> pdb=" O LEU K 62 " (cutoff:3.500A) Processing helix chain 'N' and resid 5 through 13 removed outlier: 3.603A pdb=" N THR N 13 " --> pdb=" O LEU N 9 " (cutoff:3.500A) Processing helix chain 'N' and resid 29 through 32 Processing helix chain 'N' and resid 86 through 93 Processing helix chain 'N' and resid 111 through 113 No H-bonds generated for 'chain 'N' and resid 111 through 113' Processing helix chain 'N' and resid 114 through 118 Processing helix chain 'N' and resid 199 through 203 removed outlier: 3.547A pdb=" N ASP N 203 " --> pdb=" O ILE N 200 " (cutoff:3.500A) Processing helix chain 'N' and resid 208 through 215 removed outlier: 3.649A pdb=" N ARG N 215 " --> pdb=" O GLY N 211 " (cutoff:3.500A) Processing helix chain 'N' and resid 216 through 221 removed outlier: 5.232A pdb=" N GLY N 219 " --> pdb=" O ASN N 216 " (cutoff:3.500A) Processing helix chain 'N' and resid 226 through 231 removed outlier: 4.055A pdb=" N LEU N 230 " --> pdb=" O SER N 226 " (cutoff:3.500A) Processing helix chain 'O' and resid 818 through 842 Processing helix chain 'P' and resid 123 through 128 Processing helix chain 'P' and resid 150 through 154 Processing helix chain 'Q' and resid 93 through 102 Processing helix chain 'Q' and resid 151 through 155 Processing helix chain 'R' and resid 92 through 103 Processing helix chain 'S' and resid 93 through 102 removed outlier: 3.613A pdb=" N GLU S 102 " --> pdb=" O ALA S 98 " (cutoff:3.500A) Processing helix chain 'T' and resid 92 through 103 Processing helix chain 'U' and resid 94 through 102 Processing helix chain 'U' and resid 151 through 155 Processing helix chain 'W' and resid 92 through 103 Processing helix chain 'X' and resid 92 through 103 Processing helix chain 'Y' and resid 54 through 66 removed outlier: 3.799A pdb=" N HIS Y 65 " --> pdb=" O PHE Y 61 " (cutoff:3.500A) Processing helix chain 'Z' and resid 41 through 43 No H-bonds generated for 'chain 'Z' and resid 41 through 43' Processing helix chain 'Z' and resid 271 through 281 Processing helix chain 'Z' and resid 297 through 309 Processing helix chain 'Z' and resid 335 through 346 Processing helix chain 'Z' and resid 419 through 424 Processing helix chain 'Z' and resid 440 through 458 Processing helix chain 'Z' and resid 467 through 473 removed outlier: 3.786A pdb=" N LEU Z 471 " --> pdb=" O ALA Z 468 " (cutoff:3.500A) Processing helix chain 'Z' and resid 594 through 600 removed outlier: 4.359A pdb=" N ILE Z 598 " --> pdb=" O GLU Z 594 " (cutoff:3.500A) Processing helix chain 'Z' and resid 755 through 757 No H-bonds generated for 'chain 'Z' and resid 755 through 757' Processing helix chain 'Z' and resid 758 through 763 Processing helix chain 'Z' and resid 810 through 816 removed outlier: 3.760A pdb=" N TYR Z 814 " --> pdb=" O ASP Z 810 " (cutoff:3.500A) Processing helix chain 'Z' and resid 817 through 819 No H-bonds generated for 'chain 'Z' and resid 817 through 819' Processing helix chain 'Z' and resid 828 through 861 removed outlier: 3.592A pdb=" N LEU Z 837 " --> pdb=" O GLU Z 833 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N THR Z 838 " --> pdb=" O LYS Z 834 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N GLU Z 839 " --> pdb=" O VAL Z 835 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ASP Z 840 " --> pdb=" O GLU Z 836 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N LYS Z 850 " --> pdb=" O GLU Z 846 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLU Z 851 " --> pdb=" O GLU Z 847 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ALA Z 861 " --> pdb=" O ASP Z 857 " (cutoff:3.500A) Processing helix chain 'd' and resid 92 through 103 Processing helix chain 'd' and resid 151 through 156 Processing helix chain 'e' and resid 52 through 66 removed outlier: 4.373A pdb=" N THR e 56 " --> pdb=" O ARG e 52 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N VAL e 57 " --> pdb=" O GLU e 53 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N HIS e 65 " --> pdb=" O PHE e 61 " (cutoff:3.500A) Processing helix chain 'f' and resid 5 through 13 removed outlier: 3.607A pdb=" N THR f 13 " --> pdb=" O LEU f 9 " (cutoff:3.500A) Processing helix chain 'f' and resid 29 through 32 Processing helix chain 'f' and resid 86 through 93 Processing helix chain 'f' and resid 111 through 113 No H-bonds generated for 'chain 'f' and resid 111 through 113' Processing helix chain 'f' and resid 114 through 118 Processing helix chain 'f' and resid 199 through 203 Processing helix chain 'f' and resid 208 through 215 removed outlier: 3.644A pdb=" N ARG f 215 " --> pdb=" O GLY f 211 " (cutoff:3.500A) Processing helix chain 'f' and resid 216 through 221 removed outlier: 5.290A pdb=" N GLY f 219 " --> pdb=" O ASN f 216 " (cutoff:3.500A) Processing helix chain 'f' and resid 226 through 231 removed outlier: 4.121A pdb=" N LEU f 230 " --> pdb=" O SER f 226 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N SER f 231 " --> pdb=" O ILE f 227 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 226 through 231' Processing helix chain 'g' and resid 818 through 842 removed outlier: 3.977A pdb=" N LYS g 824 " --> pdb=" O PRO g 820 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ALA g 825 " --> pdb=" O ALA g 821 " (cutoff:3.500A) Processing helix chain 'h' and resid 123 through 129 Processing helix chain 'h' and resid 142 through 147 removed outlier: 3.704A pdb=" N VAL h 147 " --> pdb=" O GLY h 143 " (cutoff:3.500A) Processing helix chain 'h' and resid 150 through 154 Processing helix chain 'i' and resid 92 through 102 Processing helix chain 'i' and resid 151 through 155 Processing helix chain 'j' and resid 92 through 103 Processing helix chain 'k' and resid 93 through 102 removed outlier: 3.643A pdb=" N GLU k 102 " --> pdb=" O ALA k 98 " (cutoff:3.500A) Processing helix chain 'l' and resid 92 through 103 Processing helix chain 'n' and resid 93 through 102 removed outlier: 3.903A pdb=" N GLU n 102 " --> pdb=" O ALA n 98 " (cutoff:3.500A) Processing helix chain 'o' and resid 92 through 103 Processing sheet with id=AA1, first strand: chain 'V' and resid 16 through 20 removed outlier: 4.694A pdb=" N LEU V 17 " --> pdb=" O LEU V 39 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'V' and resid 36 through 39 current: chain 'V' and resid 79 through 85 WARNING: can't find start of bonding for strands! previous: chain 'V' and resid 79 through 85 current: chain 'V' and resid 117 through 130 removed outlier: 5.465A pdb=" N VAL V 124 " --> pdb=" O THR V 144 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N THR V 144 " --> pdb=" O VAL V 124 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'V' and resid 138 through 145 current: chain 'v' and resid 70 through 76 Processing sheet with id=AA2, first strand: chain 'V' and resid 50 through 51 WARNING: can't find start of bonding for strands! previous: chain 'V' and resid 50 through 51 current: chain 'd' and resid 36 through 38 WARNING: can't find start of bonding for strands! previous: chain 'd' and resid 36 through 38 current: chain 'd' and resid 79 through 85 WARNING: can't find start of bonding for strands! previous: chain 'd' and resid 79 through 85 current: chain 'd' and resid 117 through 130 removed outlier: 5.547A pdb=" N VAL d 124 " --> pdb=" O THR d 144 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N THR d 144 " --> pdb=" O VAL d 124 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N THR d 138 " --> pdb=" O ALA d 130 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'V' and resid 54 through 56 Processing sheet with id=AA4, first strand: chain 'V' and resid 165 through 167 removed outlier: 4.151A pdb=" N ILE V 214 " --> pdb=" O LEU V 181 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'V' and resid 172 through 173 removed outlier: 4.246A pdb=" N PHE V 235 " --> pdb=" O SER V 230 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'M' and resid 13 through 15 removed outlier: 3.653A pdb=" N ASP M 13 " --> pdb=" O SER M 45 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'M' and resid 43 through 51 current: chain 'M' and resid 82 through 86 WARNING: can't find start of bonding for strands! previous: chain 'M' and resid 82 through 86 current: chain 'M' and resid 97 through 106 WARNING: can't find start of bonding for strands! previous: chain 'M' and resid 97 through 106 current: chain 'm' and resid 43 through 51 WARNING: can't find start of bonding for strands! previous: chain 'm' and resid 43 through 51 current: chain 'm' and resid 82 through 86 WARNING: can't find start of bonding for strands! previous: chain 'm' and resid 82 through 86 current: chain 'm' and resid 97 through 106 WARNING: can't find start of bonding for strands! previous: chain 'm' and resid 97 through 106 current: chain 'E' and resid 43 through 51 WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 43 through 51 current: chain 'E' and resid 82 through 86 WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 82 through 86 current: chain 'E' and resid 97 through 106 WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 97 through 106 current: chain 'K' and resid 43 through 51 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 43 through 51 current: chain 'K' and resid 82 through 86 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 82 through 86 current: chain 'K' and resid 97 through 106 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 97 through 106 current: chain 'Y' and resid 43 through 51 WARNING: can't find start of bonding for strands! previous: chain 'Y' and resid 43 through 51 current: chain 'Y' and resid 82 through 86 WARNING: can't find start of bonding for strands! previous: chain 'Y' and resid 82 through 86 current: chain 'Y' and resid 97 through 106 WARNING: can't find start of bonding for strands! previous: chain 'Y' and resid 97 through 106 current: chain 'e' and resid 44 through 51 WARNING: can't find start of bonding for strands! previous: chain 'e' and resid 44 through 51 current: chain 'e' and resid 82 through 86 WARNING: can't find start of bonding for strands! previous: chain 'e' and resid 82 through 86 current: chain 'e' and resid 97 through 106 Processing sheet with id=AA7, first strand: chain 'M' and resid 21 through 24 Processing sheet with id=AA8, first strand: chain 'J' and resid 22 through 32 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 215 through 217 current: chain 'I' and resid 200 through 209 Processing sheet with id=AA9, first strand: chain 'J' and resid 35 through 38 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 35 through 38 current: chain 'J' and resid 235 through 241 Processing sheet with id=AB1, first strand: chain 'J' and resid 85 through 92 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 85 through 92 current: chain 'J' and resid 163 through 164 No H-bonds generated for sheet with id=AB1 Processing sheet with id=AB2, first strand: chain 'J' and resid 179 through 183 removed outlier: 6.220A pdb=" N ILE J 141 " --> pdb=" O THR J 149 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N THR J 149 " --> pdb=" O ILE J 141 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'J' and resid 244 through 246 Processing sheet with id=AB4, first strand: chain 'J' and resid 249 through 250 Processing sheet with id=AB5, first strand: chain 'J' and resid 311 through 313 Processing sheet with id=AB6, first strand: chain 'J' and resid 327 through 329 removed outlier: 3.600A pdb=" N ALA J 327 " --> pdb=" O TYR I 193 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'J' and resid 333 through 334 Processing sheet with id=AB8, first strand: chain 'J' and resid 348 through 352 Processing sheet with id=AB9, first strand: chain 'J' and resid 370 through 372 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 370 through 372 current: chain 'J' and resid 460 through 463 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 460 through 463 current: chain 'J' and resid 570 through 578 removed outlier: 5.577A pdb=" N CYS J 573 " --> pdb=" O VAL J 589 " (cutoff:3.500A) removed outlier: 6.149A pdb=" N VAL J 589 " --> pdb=" O CYS J 573 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER J 575 " --> pdb=" O THR J 587 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'J' and resid 411 through 418 removed outlier: 3.669A pdb=" N GLU J 411 " --> pdb=" O ASP J 405 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N ALA J 398 " --> pdb=" O THR J 431 " (cutoff:3.500A) removed outlier: 7.781A pdb=" N MET J 433 " --> pdb=" O ALA J 398 " (cutoff:3.500A) removed outlier: 6.015A pdb=" N GLU J 400 " --> pdb=" O MET J 433 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'J' and resid 492 through 499 removed outlier: 3.635A pdb=" N ALA J 497 " --> pdb=" O THR J 506 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N LYS J 543 " --> pdb=" O VAL J 538 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N VAL J 538 " --> pdb=" O LYS J 543 " (cutoff:3.500A) removed outlier: 7.154A pdb=" N LYS J 545 " --> pdb=" O GLN J 536 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'J' and resid 622 through 629 removed outlier: 5.773A pdb=" N HIS J 623 " --> pdb=" O ASP J 642 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N ASP J 642 " --> pdb=" O HIS J 623 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'J' and resid 646 through 647 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 646 through 647 current: chain 'Z' and resid 215 through 217 WARNING: can't find start of bonding for strands! previous: chain 'Z' and resid 215 through 217 current: chain 'h' and resid 200 through 209 No H-bonds generated for sheet with id=AC4 Processing sheet with id=AC5, first strand: chain 'J' and resid 665 through 673 removed outlier: 5.555A pdb=" N LEU J 667 " --> pdb=" O VAL J 658 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N VAL J 658 " --> pdb=" O LEU J 667 " (cutoff:3.500A) removed outlier: 5.104A pdb=" N ASN J 687 " --> pdb=" O THR J 659 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'J' and resid 719 through 724 Processing sheet with id=AC7, first strand: chain 'J' and resid 764 through 769 removed outlier: 6.610A pdb=" N PHE J 746 " --> pdb=" O LEU J 766 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N THR J 768 " --> pdb=" O PHE J 744 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N PHE J 744 " --> pdb=" O THR J 768 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'v' and resid 16 through 20 WARNING: can't find start of bonding for strands! previous: chain 'v' and resid 36 through 38 current: chain 'v' and resid 79 through 85 WARNING: can't find start of bonding for strands! previous: chain 'v' and resid 79 through 85 current: chain 'v' and resid 117 through 130 removed outlier: 5.491A pdb=" N VAL v 124 " --> pdb=" O THR v 144 " (cutoff:3.500A) removed outlier: 5.993A pdb=" N THR v 144 " --> pdb=" O VAL v 124 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N THR v 138 " --> pdb=" O ALA v 130 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'v' and resid 138 through 145 current: chain 'D' and resid 70 through 76 Processing sheet with id=AC9, first strand: chain 'v' and resid 164 through 167 removed outlier: 3.906A pdb=" N THR v 165 " --> pdb=" O ALA v 184 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'v' and resid 172 through 173 removed outlier: 3.880A pdb=" N PHE v 235 " --> pdb=" O SER v 230 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'v' and resid 178 through 180 Processing sheet with id=AD3, first strand: chain 'm' and resid 21 through 24 Processing sheet with id=AD4, first strand: chain 'L' and resid 49 through 51 removed outlier: 9.932A pdb=" N GLN L 55 " --> pdb=" O ARG L 35 " (cutoff:3.500A) removed outlier: 5.615A pdb=" N PHE L 37 " --> pdb=" O GLN L 55 " (cutoff:3.500A) removed outlier: 5.515A pdb=" N ILE L 137 " --> pdb=" O SER L 153 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N SER L 153 " --> pdb=" O ILE L 137 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N GLN L 139 " --> pdb=" O VAL L 151 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N SER L 149 " --> pdb=" O SER L 141 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LEU L 143 " --> pdb=" O SER L 147 " (cutoff:3.500A) removed outlier: 7.075A pdb=" N SER L 147 " --> pdb=" O LEU L 143 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 16 through 20 WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 36 through 38 current: chain 'B' and resid 80 through 85 WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 80 through 85 current: chain 'B' and resid 117 through 130 removed outlier: 5.478A pdb=" N VAL B 124 " --> pdb=" O THR B 144 " (cutoff:3.500A) removed outlier: 6.051A pdb=" N THR B 144 " --> pdb=" O VAL B 124 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 138 through 145 current: chain 'b' and resid 70 through 76 Processing sheet with id=AD6, first strand: chain 'B' and resid 50 through 51 WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 50 through 51 current: chain 'j' and resid 36 through 38 WARNING: can't find start of bonding for strands! previous: chain 'j' and resid 36 through 38 current: chain 'j' and resid 79 through 85 WARNING: can't find start of bonding for strands! previous: chain 'j' and resid 79 through 85 current: chain 'j' and resid 117 through 130 removed outlier: 5.404A pdb=" N VAL j 124 " --> pdb=" O THR j 144 " (cutoff:3.500A) removed outlier: 6.075A pdb=" N THR j 144 " --> pdb=" O VAL j 124 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 54 through 56 Processing sheet with id=AD8, first strand: chain 'B' and resid 165 through 167 removed outlier: 3.866A pdb=" N ILE B 214 " --> pdb=" O LEU B 181 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'B' and resid 172 through 173 Processing sheet with id=AE1, first strand: chain 'b' and resid 16 through 20 WARNING: can't find start of bonding for strands! previous: chain 'b' and resid 36 through 38 current: chain 'b' and resid 79 through 85 WARNING: can't find start of bonding for strands! previous: chain 'b' and resid 79 through 85 current: chain 'b' and resid 117 through 130 removed outlier: 5.407A pdb=" N VAL b 124 " --> pdb=" O THR b 144 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N THR b 144 " --> pdb=" O VAL b 124 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'b' and resid 164 through 167 Processing sheet with id=AE3, first strand: chain 'b' and resid 195 through 197 removed outlier: 3.937A pdb=" N PHE b 235 " --> pdb=" O SER b 230 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'A' and resid 16 through 20 removed outlier: 4.560A pdb=" N LEU A 17 " --> pdb=" O LEU A 39 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 36 through 39 current: chain 'A' and resid 80 through 85 WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 80 through 85 current: chain 'A' and resid 117 through 130 removed outlier: 5.461A pdb=" N VAL A 124 " --> pdb=" O THR A 144 " (cutoff:3.500A) removed outlier: 6.002A pdb=" N THR A 144 " --> pdb=" O VAL A 124 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 138 through 145 current: chain 'a' and resid 70 through 76 Processing sheet with id=AE5, first strand: chain 'A' and resid 50 through 51 WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 50 through 51 current: chain 'l' and resid 36 through 38 WARNING: can't find start of bonding for strands! previous: chain 'l' and resid 36 through 38 current: chain 'l' and resid 79 through 85 WARNING: can't find start of bonding for strands! previous: chain 'l' and resid 79 through 85 current: chain 'l' and resid 117 through 130 removed outlier: 5.404A pdb=" N VAL l 124 " --> pdb=" O THR l 144 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N THR l 144 " --> pdb=" O VAL l 124 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N THR l 138 " --> pdb=" O ALA l 130 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'A' and resid 54 through 56 Processing sheet with id=AE7, first strand: chain 'A' and resid 165 through 167 removed outlier: 4.089A pdb=" N ILE A 214 " --> pdb=" O LEU A 181 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'A' and resid 195 through 197 Processing sheet with id=AE9, first strand: chain 'a' and resid 16 through 20 WARNING: can't find start of bonding for strands! previous: chain 'a' and resid 36 through 38 current: chain 'a' and resid 79 through 85 WARNING: can't find start of bonding for strands! previous: chain 'a' and resid 79 through 85 current: chain 'a' and resid 117 through 132 removed outlier: 5.397A pdb=" N VAL a 124 " --> pdb=" O THR a 144 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N THR a 144 " --> pdb=" O VAL a 124 " (cutoff:3.500A) removed outlier: 5.736A pdb=" N THR a 132 " --> pdb=" O VAL a 136 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N VAL a 136 " --> pdb=" O THR a 132 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'a' and resid 165 through 167 Processing sheet with id=AF2, first strand: chain 'a' and resid 172 through 173 Processing sheet with id=AF3, first strand: chain 'C' and resid 16 through 20 removed outlier: 4.912A pdb=" N LEU C 17 " --> pdb=" O LEU C 39 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU C 39 " --> pdb=" O LEU C 17 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 36 through 39 current: chain 'C' and resid 80 through 85 WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 80 through 85 current: chain 'C' and resid 117 through 132 removed outlier: 4.954A pdb=" N ASP C 118 " --> pdb=" O SER C 150 " (cutoff:3.500A) removed outlier: 7.007A pdb=" N SER C 150 " --> pdb=" O ASP C 118 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N PHE C 120 " --> pdb=" O ARG C 148 " (cutoff:3.500A) removed outlier: 9.017A pdb=" N ARG C 148 " --> pdb=" O PHE C 120 " (cutoff:3.500A) removed outlier: 5.104A pdb=" N GLY C 122 " --> pdb=" O VAL C 146 " (cutoff:3.500A) removed outlier: 6.247A pdb=" N VAL C 146 " --> pdb=" O GLY C 122 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N VAL C 124 " --> pdb=" O THR C 144 " (cutoff:3.500A) removed outlier: 5.883A pdb=" N THR C 144 " --> pdb=" O VAL C 124 " (cutoff:3.500A) removed outlier: 5.892A pdb=" N THR C 132 " --> pdb=" O VAL C 136 " (cutoff:3.500A) removed outlier: 5.365A pdb=" N VAL C 136 " --> pdb=" O THR C 132 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 135 through 150 current: chain 'c' and resid 70 through 76 Processing sheet with id=AF4, first strand: chain 'C' and resid 50 through 51 WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 50 through 51 current: chain 'o' and resid 36 through 38 WARNING: can't find start of bonding for strands! previous: chain 'o' and resid 36 through 38 current: chain 'o' and resid 79 through 85 WARNING: can't find start of bonding for strands! previous: chain 'o' and resid 79 through 85 current: chain 'o' and resid 117 through 130 removed outlier: 5.395A pdb=" N VAL o 124 " --> pdb=" O THR o 144 " (cutoff:3.500A) removed outlier: 5.954A pdb=" N THR o 144 " --> pdb=" O VAL o 124 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N THR o 138 " --> pdb=" O ALA o 130 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'C' and resid 54 through 56 Processing sheet with id=AF6, first strand: chain 'C' and resid 165 through 167 Processing sheet with id=AF7, first strand: chain 'C' and resid 172 through 173 Processing sheet with id=AF8, first strand: chain 'C' and resid 179 through 180 Processing sheet with id=AF9, first strand: chain 'c' and resid 16 through 20 WARNING: can't find start of bonding for strands! previous: chain 'c' and resid 36 through 38 current: chain 'c' and resid 79 through 85 WARNING: can't find start of bonding for strands! previous: chain 'c' and resid 79 through 85 current: chain 'c' and resid 117 through 130 removed outlier: 5.425A pdb=" N VAL c 124 " --> pdb=" O THR c 144 " (cutoff:3.500A) removed outlier: 5.976A pdb=" N THR c 144 " --> pdb=" O VAL c 124 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N THR c 138 " --> pdb=" O ALA c 130 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'c' and resid 165 through 167 Processing sheet with id=AG2, first strand: chain 'c' and resid 172 through 173 Processing sheet with id=AG3, first strand: chain 'D' and resid 16 through 20 WARNING: can't find start of bonding for strands! previous: chain 'D' and resid 36 through 38 current: chain 'D' and resid 79 through 85 WARNING: can't find start of bonding for strands! previous: chain 'D' and resid 79 through 85 current: chain 'D' and resid 117 through 130 removed outlier: 5.459A pdb=" N VAL D 124 " --> pdb=" O THR D 144 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N THR D 144 " --> pdb=" O VAL D 124 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'D' and resid 138 through 145 current: chain 'G' and resid 70 through 76 Processing sheet with id=AG4, first strand: chain 'D' and resid 165 through 167 removed outlier: 4.095A pdb=" N ILE D 214 " --> pdb=" O LEU D 181 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'D' and resid 172 through 173 removed outlier: 4.254A pdb=" N PHE D 235 " --> pdb=" O SER D 230 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'E' and resid 21 through 24 Processing sheet with id=AG7, first strand: chain 'F' and resid 22 through 32 removed outlier: 3.750A pdb=" N ALA F 216 " --> pdb=" O ILE F 30 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 215 through 217 current: chain 'P' and resid 200 through 209 Processing sheet with id=AG8, first strand: chain 'F' and resid 45 through 46 Processing sheet with id=AG9, first strand: chain 'F' and resid 85 through 92 WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 85 through 92 current: chain 'F' and resid 163 through 164 No H-bonds generated for sheet with id=AG9 Processing sheet with id=AH1, first strand: chain 'F' and resid 179 through 183 removed outlier: 6.444A pdb=" N ILE F 141 " --> pdb=" O THR F 149 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N THR F 149 " --> pdb=" O ILE F 141 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'F' and resid 245 through 246 Processing sheet with id=AH3, first strand: chain 'F' and resid 249 through 250 Processing sheet with id=AH4, first strand: chain 'F' and resid 311 through 313 Processing sheet with id=AH5, first strand: chain 'F' and resid 327 through 329 removed outlier: 3.673A pdb=" N ALA F 327 " --> pdb=" O TYR P 193 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'F' and resid 333 through 334 Processing sheet with id=AH7, first strand: chain 'F' and resid 348 through 352 Processing sheet with id=AH8, first strand: chain 'F' and resid 369 through 372 WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 369 through 372 current: chain 'F' and resid 460 through 463 WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 460 through 463 current: chain 'F' and resid 570 through 578 removed outlier: 5.517A pdb=" N CYS F 573 " --> pdb=" O VAL F 589 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N VAL F 589 " --> pdb=" O CYS F 573 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER F 575 " --> pdb=" O THR F 587 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'F' and resid 411 through 417 removed outlier: 3.648A pdb=" N GLU F 411 " --> pdb=" O ASP F 405 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ALA F 398 " --> pdb=" O THR F 431 " (cutoff:3.500A) removed outlier: 7.864A pdb=" N MET F 433 " --> pdb=" O ALA F 398 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N GLU F 400 " --> pdb=" O MET F 433 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'F' and resid 492 through 499 removed outlier: 3.715A pdb=" N ALA F 497 " --> pdb=" O THR F 506 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N SER F 537 " --> pdb=" O LYS F 545 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL F 524 " --> pdb=" O VAL F 558 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N VAL F 558 " --> pdb=" O VAL F 524 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'F' and resid 622 through 629 removed outlier: 5.877A pdb=" N HIS F 623 " --> pdb=" O ASP F 642 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N ASP F 642 " --> pdb=" O HIS F 623 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'F' and resid 665 through 673 removed outlier: 5.460A pdb=" N LEU F 667 " --> pdb=" O VAL F 658 " (cutoff:3.500A) removed outlier: 6.293A pdb=" N VAL F 658 " --> pdb=" O LEU F 667 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N ASN F 687 " --> pdb=" O THR F 659 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'F' and resid 719 through 724 Processing sheet with id=AI5, first strand: chain 'F' and resid 764 through 769 removed outlier: 6.629A pdb=" N PHE F 746 " --> pdb=" O LEU F 766 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N THR F 768 " --> pdb=" O PHE F 744 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N PHE F 744 " --> pdb=" O THR F 768 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'G' and resid 16 through 20 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 36 through 38 current: chain 'G' and resid 79 through 85 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 79 through 85 current: chain 'G' and resid 117 through 130 removed outlier: 5.497A pdb=" N VAL G 124 " --> pdb=" O THR G 144 " (cutoff:3.500A) removed outlier: 6.011A pdb=" N THR G 144 " --> pdb=" O VAL G 124 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N THR G 138 " --> pdb=" O ALA G 130 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'G' and resid 164 through 167 removed outlier: 3.918A pdb=" N THR G 165 " --> pdb=" O ALA G 184 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'G' and resid 172 through 173 removed outlier: 3.881A pdb=" N PHE G 235 " --> pdb=" O SER G 230 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'G' and resid 178 through 180 Processing sheet with id=AJ1, first strand: chain 'K' and resid 21 through 24 Processing sheet with id=AJ2, first strand: chain 'N' and resid 49 through 51 removed outlier: 9.992A pdb=" N GLN N 55 " --> pdb=" O ARG N 35 " (cutoff:3.500A) removed outlier: 5.642A pdb=" N PHE N 37 " --> pdb=" O GLN N 55 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ILE N 137 " --> pdb=" O SER N 153 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N SER N 153 " --> pdb=" O ILE N 137 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLN N 139 " --> pdb=" O VAL N 151 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER N 149 " --> pdb=" O SER N 141 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N LEU N 143 " --> pdb=" O SER N 147 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N SER N 147 " --> pdb=" O LEU N 143 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'Q' and resid 16 through 20 WARNING: can't find start of bonding for strands! previous: chain 'Q' and resid 36 through 38 current: chain 'Q' and resid 80 through 85 WARNING: can't find start of bonding for strands! previous: chain 'Q' and resid 80 through 85 current: chain 'Q' and resid 117 through 130 removed outlier: 6.564A pdb=" N LYS Q 142 " --> pdb=" O SER Q 125 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N ILE Q 127 " --> pdb=" O THR Q 140 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR Q 140 " --> pdb=" O ILE Q 127 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N LYS Q 129 " --> pdb=" O THR Q 138 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N THR Q 138 " --> pdb=" O LYS Q 129 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'Q' and resid 138 through 145 current: chain 'R' and resid 70 through 76 Processing sheet with id=AJ4, first strand: chain 'Q' and resid 54 through 56 Processing sheet with id=AJ5, first strand: chain 'Q' and resid 165 through 167 removed outlier: 4.126A pdb=" N ILE Q 214 " --> pdb=" O LEU Q 181 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'Q' and resid 172 through 173 Processing sheet with id=AJ7, first strand: chain 'R' and resid 16 through 20 WARNING: can't find start of bonding for strands! previous: chain 'R' and resid 36 through 38 current: chain 'R' and resid 79 through 85 WARNING: can't find start of bonding for strands! previous: chain 'R' and resid 79 through 85 current: chain 'R' and resid 117 through 130 removed outlier: 5.402A pdb=" N VAL R 124 " --> pdb=" O THR R 144 " (cutoff:3.500A) removed outlier: 6.014A pdb=" N THR R 144 " --> pdb=" O VAL R 124 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'R' and resid 164 through 167 Processing sheet with id=AJ9, first strand: chain 'R' and resid 195 through 197 removed outlier: 3.978A pdb=" N PHE R 235 " --> pdb=" O SER R 230 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'S' and resid 16 through 20 WARNING: can't find start of bonding for strands! previous: chain 'S' and resid 36 through 38 current: chain 'S' and resid 80 through 85 WARNING: can't find start of bonding for strands! previous: chain 'S' and resid 80 through 85 current: chain 'S' and resid 117 through 130 removed outlier: 5.473A pdb=" N VAL S 124 " --> pdb=" O THR S 144 " (cutoff:3.500A) removed outlier: 5.990A pdb=" N THR S 144 " --> pdb=" O VAL S 124 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'S' and resid 138 through 145 current: chain 'T' and resid 70 through 76 Processing sheet with id=AK2, first strand: chain 'S' and resid 54 through 56 Processing sheet with id=AK3, first strand: chain 'S' and resid 165 through 167 removed outlier: 4.167A pdb=" N ILE S 214 " --> pdb=" O LEU S 181 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'S' and resid 195 through 197 Processing sheet with id=AK5, first strand: chain 'T' and resid 16 through 20 WARNING: can't find start of bonding for strands! previous: chain 'T' and resid 36 through 38 current: chain 'T' and resid 79 through 85 WARNING: can't find start of bonding for strands! previous: chain 'T' and resid 79 through 85 current: chain 'T' and resid 117 through 132 removed outlier: 5.421A pdb=" N VAL T 124 " --> pdb=" O THR T 144 " (cutoff:3.500A) removed outlier: 6.100A pdb=" N THR T 144 " --> pdb=" O VAL T 124 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N THR T 132 " --> pdb=" O VAL T 136 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N VAL T 136 " --> pdb=" O THR T 132 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'T' and resid 164 through 167 Processing sheet with id=AK7, first strand: chain 'T' and resid 172 through 173 removed outlier: 3.881A pdb=" N PHE T 235 " --> pdb=" O SER T 230 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'U' and resid 16 through 20 removed outlier: 4.444A pdb=" N LEU U 17 " --> pdb=" O LEU U 39 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'U' and resid 36 through 39 current: chain 'U' and resid 80 through 85 WARNING: can't find start of bonding for strands! previous: chain 'U' and resid 80 through 85 current: chain 'U' and resid 117 through 130 removed outlier: 4.995A pdb=" N ASP U 118 " --> pdb=" O SER U 150 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N SER U 150 " --> pdb=" O ASP U 118 " (cutoff:3.500A) removed outlier: 6.960A pdb=" N PHE U 120 " --> pdb=" O ARG U 148 " (cutoff:3.500A) removed outlier: 9.022A pdb=" N ARG U 148 " --> pdb=" O PHE U 120 " (cutoff:3.500A) removed outlier: 5.124A pdb=" N GLY U 122 " --> pdb=" O VAL U 146 " (cutoff:3.500A) removed outlier: 6.251A pdb=" N VAL U 146 " --> pdb=" O GLY U 122 " (cutoff:3.500A) removed outlier: 5.371A pdb=" N VAL U 124 " --> pdb=" O THR U 144 " (cutoff:3.500A) removed outlier: 5.888A pdb=" N THR U 144 " --> pdb=" O VAL U 124 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'U' and resid 138 through 150 current: chain 'W' and resid 70 through 76 Processing sheet with id=AK9, first strand: chain 'U' and resid 54 through 56 Processing sheet with id=AL1, first strand: chain 'U' and resid 165 through 167 removed outlier: 4.033A pdb=" N ILE U 214 " --> pdb=" O LEU U 181 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'U' and resid 172 through 173 Processing sheet with id=AL3, first strand: chain 'W' and resid 16 through 20 WARNING: can't find start of bonding for strands! previous: chain 'W' and resid 36 through 38 current: chain 'W' and resid 79 through 85 WARNING: can't find start of bonding for strands! previous: chain 'W' and resid 79 through 85 current: chain 'W' and resid 117 through 130 removed outlier: 5.417A pdb=" N VAL W 124 " --> pdb=" O THR W 144 " (cutoff:3.500A) removed outlier: 5.974A pdb=" N THR W 144 " --> pdb=" O VAL W 124 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N THR W 138 " --> pdb=" O ALA W 130 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'W' and resid 165 through 167 Processing sheet with id=AL5, first strand: chain 'W' and resid 172 through 173 Processing sheet with id=AL6, first strand: chain 'X' and resid 16 through 20 WARNING: can't find start of bonding for strands! previous: chain 'X' and resid 36 through 38 current: chain 'X' and resid 79 through 85 WARNING: can't find start of bonding for strands! previous: chain 'X' and resid 79 through 85 current: chain 'X' and resid 117 through 130 removed outlier: 5.460A pdb=" N VAL X 124 " --> pdb=" O THR X 144 " (cutoff:3.500A) removed outlier: 5.999A pdb=" N THR X 144 " --> pdb=" O VAL X 124 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'X' and resid 138 through 145 current: chain 'd' and resid 70 through 76 Processing sheet with id=AL7, first strand: chain 'X' and resid 54 through 56 Processing sheet with id=AL8, first strand: chain 'X' and resid 165 through 167 removed outlier: 4.059A pdb=" N ILE X 214 " --> pdb=" O LEU X 181 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'X' and resid 172 through 173 removed outlier: 4.243A pdb=" N PHE X 235 " --> pdb=" O SER X 230 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'Y' and resid 21 through 24 Processing sheet with id=AM2, first strand: chain 'Z' and resid 45 through 46 Processing sheet with id=AM3, first strand: chain 'Z' and resid 85 through 92 WARNING: can't find start of bonding for strands! previous: chain 'Z' and resid 85 through 92 current: chain 'Z' and resid 163 through 164 No H-bonds generated for sheet with id=AM3 Processing sheet with id=AM4, first strand: chain 'Z' and resid 179 through 183 removed outlier: 6.130A pdb=" N ILE Z 141 " --> pdb=" O THR Z 149 " (cutoff:3.500A) removed outlier: 5.854A pdb=" N THR Z 149 " --> pdb=" O ILE Z 141 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'Z' and resid 244 through 245 Processing sheet with id=AM6, first strand: chain 'Z' and resid 249 through 250 Processing sheet with id=AM7, first strand: chain 'Z' and resid 311 through 313 Processing sheet with id=AM8, first strand: chain 'Z' and resid 327 through 329 removed outlier: 3.664A pdb=" N ALA Z 327 " --> pdb=" O TYR h 193 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'Z' and resid 333 through 334 Processing sheet with id=AN1, first strand: chain 'Z' and resid 348 through 352 Processing sheet with id=AN2, first strand: chain 'Z' and resid 370 through 372 WARNING: can't find start of bonding for strands! previous: chain 'Z' and resid 370 through 372 current: chain 'Z' and resid 460 through 463 WARNING: can't find start of bonding for strands! previous: chain 'Z' and resid 460 through 463 current: chain 'Z' and resid 570 through 578 removed outlier: 5.545A pdb=" N CYS Z 573 " --> pdb=" O VAL Z 589 " (cutoff:3.500A) removed outlier: 6.137A pdb=" N VAL Z 589 " --> pdb=" O CYS Z 573 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N SER Z 575 " --> pdb=" O THR Z 587 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'Z' and resid 411 through 418 removed outlier: 3.673A pdb=" N GLU Z 411 " --> pdb=" O ASP Z 405 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N ALA Z 398 " --> pdb=" O THR Z 431 " (cutoff:3.500A) removed outlier: 7.643A pdb=" N MET Z 433 " --> pdb=" O ALA Z 398 " (cutoff:3.500A) removed outlier: 6.044A pdb=" N GLU Z 400 " --> pdb=" O MET Z 433 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'Z' and resid 492 through 499 removed outlier: 3.620A pdb=" N ALA Z 497 " --> pdb=" O THR Z 506 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N LYS Z 543 " --> pdb=" O VAL Z 538 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N VAL Z 538 " --> pdb=" O LYS Z 543 " (cutoff:3.500A) removed outlier: 7.183A pdb=" N LYS Z 545 " --> pdb=" O GLN Z 536 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'Z' and resid 622 through 629 removed outlier: 5.834A pdb=" N HIS Z 623 " --> pdb=" O ASP Z 642 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N ASP Z 642 " --> pdb=" O HIS Z 623 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'Z' and resid 665 through 673 removed outlier: 5.497A pdb=" N LEU Z 667 " --> pdb=" O VAL Z 658 " (cutoff:3.500A) removed outlier: 6.315A pdb=" N VAL Z 658 " --> pdb=" O LEU Z 667 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N ASN Z 687 " --> pdb=" O THR Z 659 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'Z' and resid 720 through 723 Processing sheet with id=AN8, first strand: chain 'Z' and resid 764 through 769 removed outlier: 6.595A pdb=" N PHE Z 746 " --> pdb=" O LEU Z 766 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N THR Z 768 " --> pdb=" O PHE Z 744 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N PHE Z 744 " --> pdb=" O THR Z 768 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'd' and resid 164 through 167 removed outlier: 3.889A pdb=" N THR d 165 " --> pdb=" O ALA d 184 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'd' and resid 172 through 173 removed outlier: 3.892A pdb=" N PHE d 235 " --> pdb=" O SER d 230 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'd' and resid 178 through 180 Processing sheet with id=AO3, first strand: chain 'e' and resid 21 through 24 Processing sheet with id=AO4, first strand: chain 'f' and resid 49 through 51 removed outlier: 3.558A pdb=" N VAL f 49 " --> pdb=" O TYR f 56 " (cutoff:3.500A) removed outlier: 10.098A pdb=" N GLN f 55 " --> pdb=" O ARG f 35 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N PHE f 37 " --> pdb=" O GLN f 55 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N ILE f 137 " --> pdb=" O SER f 153 " (cutoff:3.500A) removed outlier: 6.311A pdb=" N SER f 153 " --> pdb=" O ILE f 137 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLN f 139 " --> pdb=" O VAL f 151 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N SER f 149 " --> pdb=" O SER f 141 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N LEU f 143 " --> pdb=" O SER f 147 " (cutoff:3.500A) removed outlier: 6.921A pdb=" N SER f 147 " --> pdb=" O LEU f 143 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'i' and resid 16 through 20 removed outlier: 4.599A pdb=" N LEU i 17 " --> pdb=" O LEU i 39 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'i' and resid 36 through 39 current: chain 'i' and resid 80 through 85 WARNING: can't find start of bonding for strands! previous: chain 'i' and resid 80 through 85 current: chain 'i' and resid 117 through 130 removed outlier: 6.632A pdb=" N LYS i 142 " --> pdb=" O SER i 125 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ILE i 127 " --> pdb=" O THR i 140 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N THR i 140 " --> pdb=" O ILE i 127 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N LYS i 129 " --> pdb=" O THR i 138 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N THR i 138 " --> pdb=" O LYS i 129 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'i' and resid 138 through 145 current: chain 'j' and resid 70 through 76 Processing sheet with id=AO6, first strand: chain 'i' and resid 54 through 56 Processing sheet with id=AO7, first strand: chain 'i' and resid 165 through 167 removed outlier: 3.731A pdb=" N ILE i 214 " --> pdb=" O LEU i 181 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'i' and resid 172 through 173 Processing sheet with id=AO9, first strand: chain 'j' and resid 164 through 167 Processing sheet with id=AP1, first strand: chain 'j' and resid 195 through 197 removed outlier: 3.977A pdb=" N PHE j 235 " --> pdb=" O SER j 230 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'k' and resid 16 through 20 removed outlier: 4.541A pdb=" N LEU k 17 " --> pdb=" O LEU k 39 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'k' and resid 36 through 39 current: chain 'k' and resid 80 through 85 WARNING: can't find start of bonding for strands! previous: chain 'k' and resid 80 through 85 current: chain 'k' and resid 117 through 130 removed outlier: 5.486A pdb=" N VAL k 124 " --> pdb=" O THR k 144 " (cutoff:3.500A) removed outlier: 5.956A pdb=" N THR k 144 " --> pdb=" O VAL k 124 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'k' and resid 138 through 145 current: chain 'l' and resid 70 through 76 Processing sheet with id=AP3, first strand: chain 'k' and resid 54 through 56 Processing sheet with id=AP4, first strand: chain 'k' and resid 165 through 167 removed outlier: 4.083A pdb=" N ILE k 214 " --> pdb=" O LEU k 181 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'k' and resid 195 through 197 Processing sheet with id=AP6, first strand: chain 'l' and resid 164 through 167 Processing sheet with id=AP7, first strand: chain 'l' and resid 172 through 173 removed outlier: 3.910A pdb=" N PHE l 235 " --> pdb=" O SER l 230 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'n' and resid 16 through 20 removed outlier: 4.807A pdb=" N LEU n 17 " --> pdb=" O LEU n 39 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'n' and resid 36 through 39 current: chain 'n' and resid 80 through 85 WARNING: can't find start of bonding for strands! previous: chain 'n' and resid 80 through 85 current: chain 'n' and resid 117 through 132 removed outlier: 5.352A pdb=" N VAL n 124 " --> pdb=" O THR n 144 " (cutoff:3.500A) removed outlier: 5.886A pdb=" N THR n 144 " --> pdb=" O VAL n 124 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N THR n 132 " --> pdb=" O VAL n 136 " (cutoff:3.500A) removed outlier: 5.320A pdb=" N VAL n 136 " --> pdb=" O THR n 132 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'n' and resid 135 through 145 current: chain 'o' and resid 70 through 76 Processing sheet with id=AP9, first strand: chain 'n' and resid 54 through 56 Processing sheet with id=AQ1, first strand: chain 'n' and resid 165 through 167 removed outlier: 4.025A pdb=" N ILE n 214 " --> pdb=" O LEU n 181 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'n' and resid 172 through 173 Processing sheet with id=AQ3, first strand: chain 'o' and resid 165 through 167 Processing sheet with id=AQ4, first strand: chain 'o' and resid 172 through 173 1839 hydrogen bonds defined for protein. 4812 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: 42.49 Time building geometry restraints manager: 17.28 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.16 - 1.38: 29894 1.38 - 1.61: 48553 1.61 - 1.83: 471 1.83 - 2.06: 0 2.06 - 2.28: 36 Bond restraints: 78954 Sorted by residual: bond pdb=" C PRO I 190 " pdb=" O PRO I 190 " ideal model delta sigma weight residual 1.233 1.158 0.075 1.19e-02 7.06e+03 3.94e+01 bond pdb=" C PRO P 190 " pdb=" O PRO P 190 " ideal model delta sigma weight residual 1.233 1.167 0.066 1.21e-02 6.83e+03 2.96e+01 bond pdb=" CA SER J 527 " pdb=" CB SER J 527 " ideal model delta sigma weight residual 1.529 1.483 0.046 1.02e-02 9.61e+03 2.02e+01 bond pdb=" N PRO I 190 " pdb=" CA PRO I 190 " ideal model delta sigma weight residual 1.466 1.421 0.045 1.24e-02 6.50e+03 1.31e+01 bond pdb=" N PRO F 530 " pdb=" CA PRO F 530 " ideal model delta sigma weight residual 1.472 1.429 0.042 1.17e-02 7.31e+03 1.29e+01 ... (remaining 78949 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.60: 106377 2.60 - 5.19: 1038 5.19 - 7.79: 130 7.79 - 10.39: 21 10.39 - 12.99: 14 Bond angle restraints: 107580 Sorted by residual: angle pdb=" N PRO I 190 " pdb=" CA PRO I 190 " pdb=" CB PRO I 190 " ideal model delta sigma weight residual 103.35 97.75 5.60 8.70e-01 1.32e+00 4.14e+01 angle pdb=" N PRO X 187 " pdb=" CA PRO X 187 " pdb=" C PRO X 187 " ideal model delta sigma weight residual 112.47 99.67 12.80 2.06e+00 2.36e-01 3.86e+01 angle pdb=" C PRO Z 740 " pdb=" CA PRO Z 740 " pdb=" CB PRO Z 740 " ideal model delta sigma weight residual 111.56 101.83 9.73 1.65e+00 3.67e-01 3.48e+01 angle pdb=" CB GLU Z 134 " pdb=" CG GLU Z 134 " pdb=" CD GLU Z 134 " ideal model delta sigma weight residual 112.60 121.76 -9.16 1.70e+00 3.46e-01 2.90e+01 angle pdb=" CB GLU J 134 " pdb=" CG GLU J 134 " pdb=" CD GLU J 134 " ideal model delta sigma weight residual 112.60 121.72 -9.12 1.70e+00 3.46e-01 2.88e+01 ... (remaining 107575 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.97: 39818 17.97 - 35.95: 4910 35.95 - 53.92: 1592 53.92 - 71.89: 346 71.89 - 89.86: 92 Dihedral angle restraints: 46758 sinusoidal: 17643 harmonic: 29115 Sorted by residual: dihedral pdb=" CA ARG Z 175 " pdb=" C ARG Z 175 " pdb=" N PRO Z 176 " pdb=" CA PRO Z 176 " ideal model delta harmonic sigma weight residual 180.00 145.67 34.33 0 5.00e+00 4.00e-02 4.71e+01 dihedral pdb=" CA ARG F 175 " pdb=" C ARG F 175 " pdb=" N PRO F 176 " pdb=" CA PRO F 176 " ideal model delta harmonic sigma weight residual 180.00 146.46 33.54 0 5.00e+00 4.00e-02 4.50e+01 dihedral pdb=" CA ARG J 175 " pdb=" C ARG J 175 " pdb=" N PRO J 176 " pdb=" CA PRO J 176 " ideal model delta harmonic sigma weight residual 180.00 146.76 33.24 0 5.00e+00 4.00e-02 4.42e+01 ... (remaining 46755 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.121: 12228 0.121 - 0.241: 153 0.241 - 0.362: 2 0.362 - 0.482: 0 0.482 - 0.603: 1 Chirality restraints: 12384 Sorted by residual: chirality pdb=" CB VAL P 188 " pdb=" CA VAL P 188 " pdb=" CG1 VAL P 188 " pdb=" CG2 VAL P 188 " both_signs ideal model delta sigma weight residual False -2.63 -2.03 -0.60 2.00e-01 2.50e+01 9.08e+00 chirality pdb=" CB VAL I 188 " pdb=" CA VAL I 188 " pdb=" CG1 VAL I 188 " pdb=" CG2 VAL I 188 " both_signs ideal model delta sigma weight residual False -2.63 -2.31 -0.32 2.00e-01 2.50e+01 2.50e+00 chirality pdb=" CA ASP U 64 " pdb=" N ASP U 64 " pdb=" C ASP U 64 " pdb=" CB ASP U 64 " both_signs ideal model delta sigma weight residual False 2.51 2.76 -0.25 2.00e-01 2.50e+01 1.59e+00 ... (remaining 12381 not shown) Planarity restraints: 13893 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA VAL C 209 " -0.018 2.00e-02 2.50e+03 3.69e-02 1.36e+01 pdb=" C VAL C 209 " 0.064 2.00e-02 2.50e+03 pdb=" O VAL C 209 " -0.024 2.00e-02 2.50e+03 pdb=" N SER C 210 " -0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASN P 187 " -0.018 2.00e-02 2.50e+03 3.66e-02 1.34e+01 pdb=" C ASN P 187 " 0.063 2.00e-02 2.50e+03 pdb=" O ASN P 187 " -0.024 2.00e-02 2.50e+03 pdb=" N VAL P 188 " -0.022 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLU J 134 " 0.017 2.00e-02 2.50e+03 3.35e-02 1.12e+01 pdb=" C GLU J 134 " -0.058 2.00e-02 2.50e+03 pdb=" O GLU J 134 " 0.022 2.00e-02 2.50e+03 pdb=" N VAL J 135 " 0.019 2.00e-02 2.50e+03 ... (remaining 13890 not shown) Histogram of nonbonded interaction distances: 2.07 - 2.63: 1603 2.63 - 3.20: 68020 3.20 - 3.77: 119827 3.77 - 4.33: 169056 4.33 - 4.90: 281827 Nonbonded interactions: 640333 Sorted by model distance: nonbonded pdb=" O SER B 210 " pdb=" OG1 THR B 213 " model vdw 2.066 3.040 nonbonded pdb=" O PHE l 185 " pdb=" OG1 THR l 191 " model vdw 2.076 3.040 nonbonded pdb=" O SER i 210 " pdb=" OG1 THR i 213 " model vdw 2.082 3.040 nonbonded pdb=" O SER Q 210 " pdb=" OG1 THR Q 213 " model vdw 2.083 3.040 nonbonded pdb=" OD1 ASP W 44 " pdb=" OG1 THR W 83 " model vdw 2.152 3.040 ... (remaining 640328 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and resid 4 through 246) selection = (chain 'B' and resid 4 through 246) selection = (chain 'C' and resid 4 through 246) selection = chain 'D' selection = chain 'G' selection = (chain 'Q' and resid 4 through 246) selection = (chain 'R' and resid 4 through 246) selection = (chain 'S' and resid 4 through 246) selection = (chain 'T' and resid 4 through 246) selection = (chain 'U' and resid 4 through 246) selection = chain 'V' selection = (chain 'W' and resid 4 through 246) selection = chain 'X' selection = (chain 'a' and resid 4 through 246) selection = (chain 'b' and resid 4 through 246) selection = (chain 'c' and resid 4 through 246) selection = chain 'd' selection = (chain 'i' and resid 4 through 246) selection = (chain 'j' and resid 4 through 246) selection = (chain 'k' and resid 4 through 246) selection = (chain 'l' and resid 4 through 246) selection = (chain 'n' and resid 4 through 246) selection = (chain 'o' and resid 4 through 246) selection = chain 'v' } ncs_group { reference = chain 'E' selection = chain 'K' selection = chain 'M' selection = chain 'Y' selection = chain 'e' selection = chain 'm' } ncs_group { reference = chain 'F' selection = chain 'J' selection = chain 'Z' } ncs_group { reference = chain 'H' selection = chain 'O' selection = chain 'g' } ncs_group { reference = chain 'I' selection = chain 'P' selection = chain 'h' } ncs_group { reference = chain 'L' selection = chain 'N' selection = chain 'f' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 6.240 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: 0.080 Extract box with map and model: 2.490 Check model and map are aligned: 0.460 Set scattering table: 0.580 Process input model: 166.820 Find NCS groups from input model: 3.390 Set up NCS constraints: 0.610 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:10.430 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 191.120 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8474 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 : 0.003 0.075 78954 Z= 0.205 Angle : 0.642 12.987 107580 Z= 0.342 Chirality : 0.046 0.603 12384 Planarity : 0.005 0.077 13893 Dihedral : 18.221 89.863 28110 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 11.71 Ramachandran Plot: Outliers : 0.57 % Allowed : 7.12 % Favored : 92.31 % Rotamer: Outliers : 7.67 % Allowed : 29.80 % Favored : 62.52 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 0.63 % 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: -1.67 (0.08), residues: 10164 helix: -0.12 (0.17), residues: 957 sheet: -0.45 (0.08), residues: 4008 loop : -1.86 (0.08), residues: 5199 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.001 TRP Y 89 HIS 0.003 0.001 HIS J 9 PHE 0.021 0.001 PHE I 117 TYR 0.019 0.001 TYR Z 726 ARG 0.017 0.000 ARG E 24 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1356 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 641 poor density : 715 time to evaluate : 6.674 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: J 531 VAL cc_start: 0.8099 (m) cc_final: 0.7819 (p) REVERT: H 844 ASP cc_start: 0.8340 (m-30) cc_final: 0.8059 (m-30) REVERT: B 148 ARG cc_start: 0.8257 (OUTLIER) cc_final: 0.7918 (ttt90) REVERT: O 844 ASP cc_start: 0.8170 (m-30) cc_final: 0.7920 (m-30) REVERT: Z 740 PRO cc_start: 0.8907 (OUTLIER) cc_final: 0.8672 (Cg_endo) REVERT: e 95 MET cc_start: 0.9173 (mmm) cc_final: 0.8942 (mmt) REVERT: g 844 ASP cc_start: 0.8537 (m-30) cc_final: 0.8263 (m-30) REVERT: l 53 GLU cc_start: 0.8643 (pt0) cc_final: 0.8405 (pt0) REVERT: l 57 ASP cc_start: 0.8401 (t0) cc_final: 0.7909 (t0) outliers start: 641 outliers final: 578 residues processed: 1320 average time/residue: 1.3068 time to fit residues: 2410.1979 Evaluate side-chains 1273 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 580 poor density : 693 time to evaluate : 6.638 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain V residue 37 SER Chi-restraints excluded: chain V residue 61 ASP Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 119 VAL Chi-restraints excluded: chain V residue 132 THR Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 150 SER Chi-restraints excluded: chain V residue 174 VAL Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain V residue 232 ASN Chi-restraints excluded: chain M residue 12 MET Chi-restraints excluded: chain M residue 38 ASN Chi-restraints excluded: chain M residue 43 THR Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 90 SER Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 30 ILE Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 40 ASP Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 59 THR Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 138 LEU Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 167 VAL Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 190 THR Chi-restraints excluded: chain J residue 197 THR Chi-restraints excluded: chain J residue 206 ILE Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 330 THR Chi-restraints excluded: chain J residue 367 LYS Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 397 ASN Chi-restraints excluded: chain J residue 404 ILE Chi-restraints excluded: chain J residue 456 LEU Chi-restraints excluded: chain J residue 461 THR Chi-restraints excluded: chain J residue 469 GLU Chi-restraints excluded: chain J residue 502 THR Chi-restraints excluded: chain J residue 507 LEU Chi-restraints excluded: chain J residue 511 ILE Chi-restraints excluded: chain J residue 529 ASN Chi-restraints excluded: chain J residue 535 VAL Chi-restraints excluded: chain J residue 536 GLN Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 555 GLU Chi-restraints excluded: chain J residue 565 THR Chi-restraints excluded: chain J residue 574 VAL Chi-restraints excluded: chain J residue 596 GLU Chi-restraints excluded: chain J residue 617 THR Chi-restraints excluded: chain J residue 650 VAL Chi-restraints excluded: chain J residue 651 SER Chi-restraints excluded: chain J residue 676 THR Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 732 THR Chi-restraints excluded: chain J residue 735 LEU Chi-restraints excluded: chain J residue 770 LEU Chi-restraints excluded: chain J residue 778 ASN Chi-restraints excluded: chain J residue 801 VAL Chi-restraints excluded: chain v residue 31 LEU Chi-restraints excluded: chain v residue 68 THR Chi-restraints excluded: chain v residue 81 SER Chi-restraints excluded: chain v residue 125 SER Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 136 VAL Chi-restraints excluded: chain v residue 157 THR Chi-restraints excluded: chain v residue 167 THR Chi-restraints excluded: chain v residue 190 VAL Chi-restraints excluded: chain v residue 196 ARG Chi-restraints excluded: chain v residue 219 VAL Chi-restraints excluded: chain m residue 16 SER Chi-restraints excluded: chain m residue 20 VAL Chi-restraints excluded: chain m residue 46 VAL Chi-restraints excluded: chain m residue 49 SER Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain m residue 101 SER Chi-restraints excluded: chain m residue 106 GLN Chi-restraints excluded: chain L residue 80 THR Chi-restraints excluded: chain L residue 97 SER Chi-restraints excluded: chain L residue 111 ARG Chi-restraints excluded: chain L residue 141 SER Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 185 SER Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 212 CYS Chi-restraints excluded: chain L residue 228 ASN Chi-restraints excluded: chain I residue 102 VAL Chi-restraints excluded: chain I residue 105 ILE Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain I residue 148 LEU Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 166 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 177 SER Chi-restraints excluded: chain I residue 200 SER Chi-restraints excluded: chain I residue 203 VAL Chi-restraints excluded: chain I residue 204 SER Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain I residue 208 SER Chi-restraints excluded: chain I residue 209 THR Chi-restraints excluded: chain B residue 10 VAL Chi-restraints excluded: chain B residue 76 SER Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 94 GLN Chi-restraints excluded: chain B residue 116 THR Chi-restraints excluded: chain B residue 127 ILE Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 141 VAL Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 148 ARG Chi-restraints excluded: chain B residue 180 THR Chi-restraints excluded: chain B residue 191 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 230 SER Chi-restraints excluded: chain B residue 232 ASN Chi-restraints excluded: chain b residue 51 THR Chi-restraints excluded: chain b residue 66 ASP Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 117 VAL Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 192 ASP Chi-restraints excluded: chain b residue 217 ASN Chi-restraints excluded: chain A residue 10 VAL Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 70 THR Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 126 SER Chi-restraints excluded: chain A residue 141 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 171 THR Chi-restraints excluded: chain A residue 180 THR Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 191 THR Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain a residue 37 SER Chi-restraints excluded: chain a residue 45 LEU Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 54 SER Chi-restraints excluded: chain a residue 79 ASP Chi-restraints excluded: chain a residue 83 THR Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 136 VAL Chi-restraints excluded: chain a residue 146 VAL Chi-restraints excluded: chain a residue 150 SER Chi-restraints excluded: chain a residue 180 THR Chi-restraints excluded: chain a residue 182 THR Chi-restraints excluded: chain a residue 186 GLN Chi-restraints excluded: chain a residue 190 VAL Chi-restraints excluded: chain a residue 191 THR Chi-restraints excluded: chain a residue 215 THR Chi-restraints excluded: chain a residue 219 VAL Chi-restraints excluded: chain C residue 23 SER Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 46 THR Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 75 LYS Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 191 THR Chi-restraints excluded: chain C residue 213 THR Chi-restraints excluded: chain c residue 37 SER Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 132 THR Chi-restraints excluded: chain c residue 146 VAL Chi-restraints excluded: chain c residue 165 THR Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 209 VAL Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 37 SER Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 56 ASP Chi-restraints excluded: chain D residue 61 ASP Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 97 LEU Chi-restraints excluded: chain D residue 117 VAL Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 150 SER Chi-restraints excluded: chain D residue 174 VAL Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain E residue 38 ASN Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 THR Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 109 ASN Chi-restraints excluded: chain F residue 10 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 40 ASP Chi-restraints excluded: chain F residue 42 LEU Chi-restraints excluded: chain F residue 49 SER Chi-restraints excluded: chain F residue 76 THR Chi-restraints excluded: chain F residue 122 VAL Chi-restraints excluded: chain F residue 138 LEU Chi-restraints excluded: chain F residue 153 ILE Chi-restraints excluded: chain F residue 168 VAL Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 197 THR Chi-restraints excluded: chain F residue 217 LEU Chi-restraints excluded: chain F residue 241 ARG Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 257 SER Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 281 THR Chi-restraints excluded: chain F residue 324 THR Chi-restraints excluded: chain F residue 325 CYS Chi-restraints excluded: chain F residue 373 ARG Chi-restraints excluded: chain F residue 380 ASP Chi-restraints excluded: chain F residue 381 ASP Chi-restraints excluded: chain F residue 412 THR Chi-restraints excluded: chain F residue 461 THR Chi-restraints excluded: chain F residue 465 SER Chi-restraints excluded: chain F residue 502 THR Chi-restraints excluded: chain F residue 511 ILE Chi-restraints excluded: chain F residue 518 THR Chi-restraints excluded: chain F residue 527 SER Chi-restraints excluded: chain F residue 529 ASN Chi-restraints excluded: chain F residue 531 VAL Chi-restraints excluded: chain F residue 535 VAL Chi-restraints excluded: chain F residue 539 THR Chi-restraints excluded: chain F residue 565 THR Chi-restraints excluded: chain F residue 617 THR Chi-restraints excluded: chain F residue 621 VAL Chi-restraints excluded: chain F residue 640 ARG Chi-restraints excluded: chain F residue 651 SER Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 654 LEU Chi-restraints excluded: chain F residue 675 GLU Chi-restraints excluded: chain F residue 676 THR Chi-restraints excluded: chain F residue 695 VAL Chi-restraints excluded: chain F residue 732 THR Chi-restraints excluded: chain F residue 735 LEU Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 801 VAL Chi-restraints excluded: chain G residue 54 SER Chi-restraints excluded: chain G residue 68 THR Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain G residue 125 SER Chi-restraints excluded: chain G residue 132 THR Chi-restraints excluded: chain G residue 157 THR Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 183 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 213 THR Chi-restraints excluded: chain G residue 219 VAL Chi-restraints excluded: chain K residue 16 SER Chi-restraints excluded: chain K residue 20 VAL Chi-restraints excluded: chain K residue 30 SER Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 74 THR Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 98 VAL Chi-restraints excluded: chain K residue 101 SER Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 111 ARG Chi-restraints excluded: chain N residue 124 TYR Chi-restraints excluded: chain N residue 159 ASP Chi-restraints excluded: chain N residue 167 ILE Chi-restraints excluded: chain N residue 185 SER Chi-restraints excluded: chain N residue 201 THR Chi-restraints excluded: chain N residue 212 CYS Chi-restraints excluded: chain P residue 102 VAL Chi-restraints excluded: chain P residue 105 ILE Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 204 SER Chi-restraints excluded: chain P residue 207 ILE Chi-restraints excluded: chain P residue 208 SER Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 46 THR Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 84 LEU Chi-restraints excluded: chain Q residue 87 MET Chi-restraints excluded: chain Q residue 116 THR Chi-restraints excluded: chain Q residue 127 ILE Chi-restraints excluded: chain Q residue 132 THR Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain Q residue 180 THR Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 230 SER Chi-restraints excluded: chain Q residue 232 ASN Chi-restraints excluded: chain R residue 66 ASP Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 104 ASP Chi-restraints excluded: chain R residue 117 VAL Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 146 VAL Chi-restraints excluded: chain R residue 150 SER Chi-restraints excluded: chain R residue 159 THR Chi-restraints excluded: chain R residue 183 VAL Chi-restraints excluded: chain R residue 192 ASP Chi-restraints excluded: chain R residue 217 ASN Chi-restraints excluded: chain R residue 230 SER Chi-restraints excluded: chain R residue 244 THR Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 31 LEU Chi-restraints excluded: chain S residue 37 SER Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 70 THR Chi-restraints excluded: chain S residue 80 THR Chi-restraints excluded: chain S residue 84 LEU Chi-restraints excluded: chain S residue 116 THR Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 126 SER Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 141 VAL Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 174 VAL Chi-restraints excluded: chain S residue 190 VAL Chi-restraints excluded: chain S residue 191 THR Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 212 MET Chi-restraints excluded: chain S residue 242 THR Chi-restraints excluded: chain T residue 15 THR Chi-restraints excluded: chain T residue 79 ASP Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 132 THR Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 146 VAL Chi-restraints excluded: chain T residue 190 VAL Chi-restraints excluded: chain T residue 191 THR Chi-restraints excluded: chain T residue 207 VAL Chi-restraints excluded: chain T residue 215 THR Chi-restraints excluded: chain U residue 23 SER Chi-restraints excluded: chain U residue 35 ASP Chi-restraints excluded: chain U residue 41 LYS Chi-restraints excluded: chain U residue 54 SER Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 119 VAL Chi-restraints excluded: chain U residue 131 VAL Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 165 THR Chi-restraints excluded: chain U residue 174 VAL Chi-restraints excluded: chain U residue 191 THR Chi-restraints excluded: chain U residue 213 THR Chi-restraints excluded: chain W residue 33 ASP Chi-restraints excluded: chain W residue 37 SER Chi-restraints excluded: chain W residue 64 ASP Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 101 ASN Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 146 VAL Chi-restraints excluded: chain W residue 165 THR Chi-restraints excluded: chain W residue 167 THR Chi-restraints excluded: chain W residue 209 VAL Chi-restraints excluded: chain W residue 238 VAL Chi-restraints excluded: chain X residue 31 LEU Chi-restraints excluded: chain X residue 37 SER Chi-restraints excluded: chain X residue 51 THR Chi-restraints excluded: chain X residue 61 ASP Chi-restraints excluded: chain X residue 66 ASP Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 97 LEU Chi-restraints excluded: chain X residue 117 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 127 ILE Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 174 VAL Chi-restraints excluded: chain X residue 208 SER Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain Y residue 38 ASN Chi-restraints excluded: chain Y residue 43 THR Chi-restraints excluded: chain Y residue 46 VAL Chi-restraints excluded: chain Y residue 47 THR Chi-restraints excluded: chain Y residue 50 VAL Chi-restraints excluded: chain Y residue 84 VAL Chi-restraints excluded: chain Y residue 90 SER Chi-restraints excluded: chain Y residue 108 VAL Chi-restraints excluded: chain Y residue 109 ASN Chi-restraints excluded: chain Z residue 10 THR Chi-restraints excluded: chain Z residue 15 LYS Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 40 ASP Chi-restraints excluded: chain Z residue 42 LEU Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 59 THR Chi-restraints excluded: chain Z residue 115 THR Chi-restraints excluded: chain Z residue 126 SER Chi-restraints excluded: chain Z residue 138 LEU Chi-restraints excluded: chain Z residue 153 ILE Chi-restraints excluded: chain Z residue 167 VAL Chi-restraints excluded: chain Z residue 168 VAL Chi-restraints excluded: chain Z residue 190 THR Chi-restraints excluded: chain Z residue 197 THR Chi-restraints excluded: chain Z residue 215 THR Chi-restraints excluded: chain Z residue 257 SER Chi-restraints excluded: chain Z residue 261 ASP Chi-restraints excluded: chain Z residue 325 CYS Chi-restraints excluded: chain Z residue 357 LEU Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain Z residue 397 ASN Chi-restraints excluded: chain Z residue 426 TYR Chi-restraints excluded: chain Z residue 469 GLU Chi-restraints excluded: chain Z residue 502 THR Chi-restraints excluded: chain Z residue 507 LEU Chi-restraints excluded: chain Z residue 529 ASN Chi-restraints excluded: chain Z residue 535 VAL Chi-restraints excluded: chain Z residue 536 GLN Chi-restraints excluded: chain Z residue 539 THR Chi-restraints excluded: chain Z residue 596 GLU Chi-restraints excluded: chain Z residue 617 THR Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 631 ASP Chi-restraints excluded: chain Z residue 646 VAL Chi-restraints excluded: chain Z residue 651 SER Chi-restraints excluded: chain Z residue 654 LEU Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 732 THR Chi-restraints excluded: chain Z residue 740 PRO Chi-restraints excluded: chain Z residue 756 ILE Chi-restraints excluded: chain Z residue 770 LEU Chi-restraints excluded: chain Z residue 794 THR Chi-restraints excluded: chain Z residue 801 VAL Chi-restraints excluded: chain d residue 51 THR Chi-restraints excluded: chain d residue 68 THR Chi-restraints excluded: chain d residue 70 THR Chi-restraints excluded: chain d residue 81 SER Chi-restraints excluded: chain d residue 83 THR Chi-restraints excluded: chain d residue 125 SER Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 157 THR Chi-restraints excluded: chain d residue 167 THR Chi-restraints excluded: chain d residue 190 VAL Chi-restraints excluded: chain d residue 219 VAL Chi-restraints excluded: chain e residue 20 VAL Chi-restraints excluded: chain e residue 22 LYS Chi-restraints excluded: chain e residue 30 SER Chi-restraints excluded: chain e residue 46 VAL Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 74 THR Chi-restraints excluded: chain e residue 85 THR Chi-restraints excluded: chain e residue 98 VAL Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain f residue 80 THR Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 141 SER Chi-restraints excluded: chain f residue 142 GLU Chi-restraints excluded: chain f residue 154 THR Chi-restraints excluded: chain f residue 159 ASP Chi-restraints excluded: chain f residue 185 SER Chi-restraints excluded: chain f residue 201 THR Chi-restraints excluded: chain f residue 212 CYS Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 105 ILE Chi-restraints excluded: chain h residue 145 SER Chi-restraints excluded: chain h residue 148 LEU Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 177 SER Chi-restraints excluded: chain h residue 204 SER Chi-restraints excluded: chain h residue 207 ILE Chi-restraints excluded: chain h residue 208 SER Chi-restraints excluded: chain i residue 10 VAL Chi-restraints excluded: chain i residue 15 THR Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 70 THR Chi-restraints excluded: chain i residue 76 SER Chi-restraints excluded: chain i residue 79 ASP Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 81 SER Chi-restraints excluded: chain i residue 110 ILE Chi-restraints excluded: chain i residue 116 THR Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain i residue 136 VAL Chi-restraints excluded: chain i residue 146 VAL Chi-restraints excluded: chain i residue 180 THR Chi-restraints excluded: chain i residue 191 THR Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 217 ASN Chi-restraints excluded: chain i residue 230 SER Chi-restraints excluded: chain i residue 232 ASN Chi-restraints excluded: chain i residue 243 VAL Chi-restraints excluded: chain j residue 3 VAL Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 21 LYS Chi-restraints excluded: chain j residue 51 THR Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 101 ASN Chi-restraints excluded: chain j residue 104 ASP Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 165 THR Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 192 ASP Chi-restraints excluded: chain j residue 213 THR Chi-restraints excluded: chain j residue 217 ASN Chi-restraints excluded: chain j residue 230 SER Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 37 SER Chi-restraints excluded: chain k residue 51 THR Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 70 THR Chi-restraints excluded: chain k residue 80 THR Chi-restraints excluded: chain k residue 116 THR Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 136 VAL Chi-restraints excluded: chain k residue 141 VAL Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 174 VAL Chi-restraints excluded: chain k residue 190 VAL Chi-restraints excluded: chain k residue 191 THR Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 242 THR Chi-restraints excluded: chain l residue 54 SER Chi-restraints excluded: chain l residue 79 ASP Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 96 LEU Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 132 THR Chi-restraints excluded: chain l residue 136 VAL Chi-restraints excluded: chain l residue 146 VAL Chi-restraints excluded: chain l residue 150 SER Chi-restraints excluded: chain l residue 186 GLN Chi-restraints excluded: chain l residue 190 VAL Chi-restraints excluded: chain l residue 191 THR Chi-restraints excluded: chain l residue 219 VAL Chi-restraints excluded: chain n residue 23 SER Chi-restraints excluded: chain n residue 35 ASP Chi-restraints excluded: chain n residue 41 LYS Chi-restraints excluded: chain n residue 45 LEU Chi-restraints excluded: chain n residue 46 THR Chi-restraints excluded: chain n residue 64 ASP Chi-restraints excluded: chain n residue 70 THR Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 117 VAL Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 131 VAL Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 165 THR Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain n residue 191 THR Chi-restraints excluded: chain n residue 198 VAL Chi-restraints excluded: chain n residue 213 THR Chi-restraints excluded: chain o residue 33 ASP Chi-restraints excluded: chain o residue 37 SER Chi-restraints excluded: chain o residue 66 ASP Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 132 THR Chi-restraints excluded: chain o residue 146 VAL Chi-restraints excluded: chain o residue 165 THR Chi-restraints excluded: chain o residue 167 THR Chi-restraints excluded: chain o residue 209 VAL Chi-restraints excluded: chain o residue 213 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 851 optimal weight: 1.9990 chunk 764 optimal weight: 0.9990 chunk 423 optimal weight: 0.9980 chunk 260 optimal weight: 10.0000 chunk 515 optimal weight: 5.9990 chunk 408 optimal weight: 4.9990 chunk 790 optimal weight: 20.0000 chunk 305 optimal weight: 0.7980 chunk 480 optimal weight: 1.9990 chunk 588 optimal weight: 4.9990 chunk 915 optimal weight: 2.9990 overall best weight: 1.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 75 GLN J 235 ASN J 237 HIS J 372 ASN J 601 ASN L 228 ASN ** B 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 29 ASN b 101 ASN a 101 ASN D 91 GLN F 237 HIS F 408 ASN F 601 ASN O 839 GLN P 187 ASN P 217 GLN R 101 ASN ** R 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 217 ASN ** S 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 75 GLN Z 601 ASN h 217 GLN i 29 ASN i 217 ASN j 29 ASN j 101 ASN ** j 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 101 ASN l 225 ASN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8491 moved from start: 0.0692 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 78954 Z= 0.225 Angle : 0.595 8.469 107580 Z= 0.312 Chirality : 0.046 0.374 12384 Planarity : 0.005 0.062 13893 Dihedral : 9.058 74.059 11714 Min Nonbonded Distance : 2.456 Molprobity Statistics. All-atom Clashscore : 7.77 Ramachandran Plot: Outliers : 0.48 % Allowed : 7.42 % Favored : 92.10 % Rotamer: Outliers : 8.06 % Allowed : 27.27 % Favored : 64.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 0.63 % 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: -1.57 (0.08), residues: 10164 helix: 0.22 (0.17), residues: 942 sheet: -0.46 (0.08), residues: 4077 loop : -1.79 (0.08), residues: 5145 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP m 89 HIS 0.005 0.001 HIS F 9 PHE 0.018 0.001 PHE I 117 TYR 0.015 0.001 TYR Z 426 ARG 0.008 0.000 ARG B 121 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1438 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 673 poor density : 765 time to evaluate : 6.877 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: V 38 ARG cc_start: 0.9423 (OUTLIER) cc_final: 0.8851 (ttt-90) REVERT: M 88 LYS cc_start: 0.8894 (OUTLIER) cc_final: 0.8288 (mmmm) REVERT: J 329 LEU cc_start: 0.9305 (OUTLIER) cc_final: 0.8979 (mt) REVERT: J 675 GLU cc_start: 0.8600 (OUTLIER) cc_final: 0.7853 (mm-30) REVERT: m 106 GLN cc_start: 0.8604 (OUTLIER) cc_final: 0.8106 (tt0) REVERT: L 124 TYR cc_start: 0.8647 (OUTLIER) cc_final: 0.8078 (m-80) REVERT: L 136 ARG cc_start: 0.8515 (OUTLIER) cc_final: 0.8312 (mtt-85) REVERT: H 844 ASP cc_start: 0.8400 (m-30) cc_final: 0.8106 (m-30) REVERT: B 202 LYS cc_start: 0.6400 (OUTLIER) cc_final: 0.5659 (tptt) REVERT: c 35 ASP cc_start: 0.8024 (OUTLIER) cc_final: 0.7741 (t0) REVERT: c 84 LEU cc_start: 0.8155 (OUTLIER) cc_final: 0.7838 (pt) REVERT: c 212 MET cc_start: 0.1896 (OUTLIER) cc_final: 0.1405 (tpt) REVERT: c 234 GLU cc_start: 0.4613 (OUTLIER) cc_final: 0.4323 (mp0) REVERT: E 78 GLU cc_start: 0.8798 (OUTLIER) cc_final: 0.8311 (mm-30) REVERT: F 134 GLU cc_start: 0.7160 (tm-30) cc_final: 0.6708 (tm-30) REVERT: F 458 GLU cc_start: 0.8719 (OUTLIER) cc_final: 0.7641 (mp0) REVERT: F 719 ARG cc_start: 0.7650 (OUTLIER) cc_final: 0.6288 (ptp-170) REVERT: N 95 MET cc_start: 0.8886 (OUTLIER) cc_final: 0.8480 (mmp) REVERT: O 844 ASP cc_start: 0.8180 (m-30) cc_final: 0.7876 (m-30) REVERT: O 848 PHE cc_start: 0.8574 (m-80) cc_final: 0.8242 (m-10) REVERT: Q 31 LEU cc_start: 0.8628 (OUTLIER) cc_final: 0.8326 (mm) REVERT: Q 45 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8872 (tp) REVERT: Q 64 ASP cc_start: 0.7911 (OUTLIER) cc_final: 0.7682 (p0) REVERT: Q 164 MET cc_start: 0.3106 (OUTLIER) cc_final: 0.2900 (ptt) REVERT: R 102 GLU cc_start: 0.8245 (OUTLIER) cc_final: 0.8040 (pm20) REVERT: S 90 GLU cc_start: 0.8325 (OUTLIER) cc_final: 0.7994 (pp20) REVERT: T 90 GLU cc_start: 0.8493 (OUTLIER) cc_final: 0.8115 (pt0) REVERT: T 240 GLU cc_start: 0.0837 (OUTLIER) cc_final: 0.0434 (mm-30) REVERT: W 43 LYS cc_start: 0.8134 (OUTLIER) cc_final: 0.7911 (mmpt) REVERT: Y 88 LYS cc_start: 0.8836 (OUTLIER) cc_final: 0.8329 (mmmm) REVERT: Z 134 GLU cc_start: 0.6676 (tm-30) cc_final: 0.6443 (tm-30) REVERT: Z 187 ASP cc_start: 0.8797 (OUTLIER) cc_final: 0.8425 (m-30) REVERT: Z 675 GLU cc_start: 0.8608 (OUTLIER) cc_final: 0.7647 (mm-30) REVERT: d 96 LEU cc_start: 0.9244 (OUTLIER) cc_final: 0.8806 (tp) REVERT: d 212 MET cc_start: 0.2289 (tmt) cc_final: 0.1994 (tmm) REVERT: e 1 MET cc_start: 0.5692 (OUTLIER) cc_final: 0.5325 (tmm) REVERT: e 2 LYS cc_start: 0.7532 (OUTLIER) cc_final: 0.7224 (tttm) REVERT: e 78 GLU cc_start: 0.8814 (OUTLIER) cc_final: 0.8430 (mt-10) REVERT: f 95 MET cc_start: 0.8915 (OUTLIER) cc_final: 0.8561 (mmp) REVERT: g 844 ASP cc_start: 0.8644 (m-30) cc_final: 0.8369 (m-30) REVERT: i 64 ASP cc_start: 0.7730 (OUTLIER) cc_final: 0.7225 (p0) REVERT: i 90 GLU cc_start: 0.8136 (tm-30) cc_final: 0.7817 (tm-30) REVERT: i 202 LYS cc_start: 0.5206 (OUTLIER) cc_final: 0.4061 (ptpp) REVERT: k 55 TYR cc_start: 0.8540 (t80) cc_final: 0.8330 (t80) REVERT: l 57 ASP cc_start: 0.8456 (t0) cc_final: 0.7951 (t0) REVERT: o 84 LEU cc_start: 0.7976 (OUTLIER) cc_final: 0.7767 (pp) REVERT: o 164 MET cc_start: 0.0769 (mmm) cc_final: -0.0037 (mmm) REVERT: o 212 MET cc_start: 0.2284 (tpp) cc_final: 0.2073 (tpp) REVERT: o 225 ASN cc_start: 0.1889 (OUTLIER) cc_final: 0.1574 (t0) outliers start: 673 outliers final: 374 residues processed: 1322 average time/residue: 1.4001 time to fit residues: 2548.4925 Evaluate side-chains 1125 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 411 poor density : 714 time to evaluate : 6.690 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 38 ARG Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 119 VAL Chi-restraints excluded: chain V residue 132 THR Chi-restraints excluded: chain V residue 174 VAL Chi-restraints excluded: chain V residue 208 SER Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 40 ASP Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 167 VAL Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 190 THR Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 329 LEU Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 397 ASN Chi-restraints excluded: chain J residue 461 THR Chi-restraints excluded: chain J residue 507 LEU Chi-restraints excluded: chain J residue 536 GLN Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 651 SER Chi-restraints excluded: chain J residue 675 GLU Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 732 THR Chi-restraints excluded: chain J residue 735 LEU Chi-restraints excluded: chain J residue 770 LEU Chi-restraints excluded: chain v residue 8 MET Chi-restraints excluded: chain v residue 81 SER Chi-restraints excluded: chain v residue 90 GLU Chi-restraints excluded: chain v residue 91 GLN Chi-restraints excluded: chain v residue 125 SER Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 157 THR Chi-restraints excluded: chain v residue 190 VAL Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 88 LYS Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain m residue 106 GLN Chi-restraints excluded: chain L residue 111 ARG Chi-restraints excluded: chain L residue 124 TYR Chi-restraints excluded: chain L residue 136 ARG Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 202 LYS Chi-restraints excluded: chain I residue 102 VAL Chi-restraints excluded: chain I residue 148 LEU Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 166 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 177 SER Chi-restraints excluded: chain I residue 209 THR Chi-restraints excluded: chain B residue 10 VAL Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 116 THR Chi-restraints excluded: chain B residue 127 ILE Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 135 GLU Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain b residue 51 THR Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 84 LEU Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 117 VAL Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 192 ASP Chi-restraints excluded: chain b residue 230 SER Chi-restraints excluded: chain A residue 10 VAL Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 141 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 191 THR Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain a residue 37 SER Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 79 ASP Chi-restraints excluded: chain a residue 83 THR Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 119 VAL Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 136 VAL Chi-restraints excluded: chain a residue 146 VAL Chi-restraints excluded: chain a residue 182 THR Chi-restraints excluded: chain a residue 186 GLN Chi-restraints excluded: chain a residue 191 THR Chi-restraints excluded: chain C residue 39 LEU Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 110 ILE Chi-restraints excluded: chain C residue 117 VAL Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 191 THR Chi-restraints excluded: chain C residue 213 THR Chi-restraints excluded: chain c residue 35 ASP Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 132 THR Chi-restraints excluded: chain c residue 146 VAL Chi-restraints excluded: chain c residue 165 THR Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 209 VAL Chi-restraints excluded: chain c residue 212 MET Chi-restraints excluded: chain c residue 234 GLU Chi-restraints excluded: chain D residue 23 SER Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 61 ASP Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 117 VAL Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 174 VAL Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 THR Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain E residue 63 GLU Chi-restraints excluded: chain E residue 78 GLU Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 103 GLU Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain F residue 10 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 40 ASP Chi-restraints excluded: chain F residue 42 LEU Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 122 VAL Chi-restraints excluded: chain F residue 138 LEU Chi-restraints excluded: chain F residue 153 ILE Chi-restraints excluded: chain F residue 168 VAL Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 217 LEU Chi-restraints excluded: chain F residue 241 ARG Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 324 THR Chi-restraints excluded: chain F residue 325 CYS Chi-restraints excluded: chain F residue 330 THR Chi-restraints excluded: chain F residue 380 ASP Chi-restraints excluded: chain F residue 458 GLU Chi-restraints excluded: chain F residue 529 ASN Chi-restraints excluded: chain F residue 531 VAL Chi-restraints excluded: chain F residue 535 VAL Chi-restraints excluded: chain F residue 539 THR Chi-restraints excluded: chain F residue 555 GLU Chi-restraints excluded: chain F residue 621 VAL Chi-restraints excluded: chain F residue 676 THR Chi-restraints excluded: chain F residue 695 VAL Chi-restraints excluded: chain F residue 719 ARG Chi-restraints excluded: chain F residue 732 THR Chi-restraints excluded: chain F residue 735 LEU Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 792 VAL Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 90 GLU Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain G residue 125 SER Chi-restraints excluded: chain G residue 132 THR Chi-restraints excluded: chain G residue 157 THR Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain K residue 49 SER Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 98 VAL Chi-restraints excluded: chain N residue 18 SER Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 95 MET Chi-restraints excluded: chain N residue 111 ARG Chi-restraints excluded: chain N residue 159 ASP Chi-restraints excluded: chain N residue 201 THR Chi-restraints excluded: chain P residue 102 VAL Chi-restraints excluded: chain P residue 105 ILE Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 175 TYR Chi-restraints excluded: chain P residue 204 SER Chi-restraints excluded: chain P residue 209 THR Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 17 LEU Chi-restraints excluded: chain Q residue 31 LEU Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 64 ASP Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 84 LEU Chi-restraints excluded: chain Q residue 116 THR Chi-restraints excluded: chain Q residue 132 THR Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain Q residue 164 MET Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain R residue 66 ASP Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 102 GLU Chi-restraints excluded: chain R residue 117 VAL Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 146 VAL Chi-restraints excluded: chain R residue 183 VAL Chi-restraints excluded: chain R residue 192 ASP Chi-restraints excluded: chain R residue 244 THR Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 70 THR Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 84 LEU Chi-restraints excluded: chain S residue 90 GLU Chi-restraints excluded: chain S residue 116 THR Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 141 VAL Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 191 THR Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 242 THR Chi-restraints excluded: chain T residue 53 GLU Chi-restraints excluded: chain T residue 54 SER Chi-restraints excluded: chain T residue 79 ASP Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 90 GLU Chi-restraints excluded: chain T residue 132 THR Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 146 VAL Chi-restraints excluded: chain T residue 191 THR Chi-restraints excluded: chain T residue 240 GLU Chi-restraints excluded: chain U residue 70 THR Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 97 LEU Chi-restraints excluded: chain U residue 110 ILE Chi-restraints excluded: chain U residue 119 VAL Chi-restraints excluded: chain U residue 131 VAL Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 148 ARG Chi-restraints excluded: chain U residue 165 THR Chi-restraints excluded: chain U residue 174 VAL Chi-restraints excluded: chain U residue 191 THR Chi-restraints excluded: chain W residue 43 LYS Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 101 ASN Chi-restraints excluded: chain W residue 136 VAL Chi-restraints excluded: chain W residue 146 VAL Chi-restraints excluded: chain W residue 165 THR Chi-restraints excluded: chain W residue 167 THR Chi-restraints excluded: chain W residue 209 VAL Chi-restraints excluded: chain X residue 51 THR Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 97 LEU Chi-restraints excluded: chain X residue 117 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 127 ILE Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 174 VAL Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain Y residue 47 THR Chi-restraints excluded: chain Y residue 50 VAL Chi-restraints excluded: chain Y residue 63 GLU Chi-restraints excluded: chain Y residue 84 VAL Chi-restraints excluded: chain Y residue 88 LYS Chi-restraints excluded: chain Y residue 108 VAL Chi-restraints excluded: chain Z residue 9 HIS Chi-restraints excluded: chain Z residue 10 THR Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 122 VAL Chi-restraints excluded: chain Z residue 126 SER Chi-restraints excluded: chain Z residue 153 ILE Chi-restraints excluded: chain Z residue 168 VAL Chi-restraints excluded: chain Z residue 187 ASP Chi-restraints excluded: chain Z residue 190 THR Chi-restraints excluded: chain Z residue 197 THR Chi-restraints excluded: chain Z residue 215 THR Chi-restraints excluded: chain Z residue 261 ASP Chi-restraints excluded: chain Z residue 325 CYS Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain Z residue 397 ASN Chi-restraints excluded: chain Z residue 426 TYR Chi-restraints excluded: chain Z residue 507 LEU Chi-restraints excluded: chain Z residue 511 ILE Chi-restraints excluded: chain Z residue 555 GLU Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 646 VAL Chi-restraints excluded: chain Z residue 675 GLU Chi-restraints excluded: chain Z residue 685 LEU Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 732 THR Chi-restraints excluded: chain Z residue 770 LEU Chi-restraints excluded: chain d residue 31 LEU Chi-restraints excluded: chain d residue 70 THR Chi-restraints excluded: chain d residue 90 GLU Chi-restraints excluded: chain d residue 96 LEU Chi-restraints excluded: chain d residue 125 SER Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 135 GLU Chi-restraints excluded: chain d residue 157 THR Chi-restraints excluded: chain d residue 183 VAL Chi-restraints excluded: chain d residue 190 VAL Chi-restraints excluded: chain e residue 1 MET Chi-restraints excluded: chain e residue 2 LYS Chi-restraints excluded: chain e residue 46 VAL Chi-restraints excluded: chain e residue 47 THR Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 78 GLU Chi-restraints excluded: chain e residue 85 THR Chi-restraints excluded: chain e residue 98 VAL Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain f residue 95 MET Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 142 GLU Chi-restraints excluded: chain f residue 159 ASP Chi-restraints excluded: chain f residue 201 THR Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 105 ILE Chi-restraints excluded: chain h residue 148 LEU Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain h residue 204 SER Chi-restraints excluded: chain i residue 10 VAL Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 64 ASP Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 87 MET Chi-restraints excluded: chain i residue 116 THR Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain i residue 146 VAL Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 202 LYS Chi-restraints excluded: chain i residue 217 ASN Chi-restraints excluded: chain j residue 3 VAL Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 51 THR Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 192 ASP Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 70 THR Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 191 THR Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 242 THR Chi-restraints excluded: chain l residue 79 ASP Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 90 GLU Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 132 THR Chi-restraints excluded: chain l residue 136 VAL Chi-restraints excluded: chain l residue 146 VAL Chi-restraints excluded: chain l residue 190 VAL Chi-restraints excluded: chain n residue 46 THR Chi-restraints excluded: chain n residue 64 ASP Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 97 LEU Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 131 VAL Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 165 THR Chi-restraints excluded: chain n residue 191 THR Chi-restraints excluded: chain n residue 198 VAL Chi-restraints excluded: chain n residue 213 THR Chi-restraints excluded: chain o residue 66 ASP Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 84 LEU Chi-restraints excluded: chain o residue 97 LEU Chi-restraints excluded: chain o residue 101 ASN Chi-restraints excluded: chain o residue 146 VAL Chi-restraints excluded: chain o residue 165 THR Chi-restraints excluded: chain o residue 167 THR Chi-restraints excluded: chain o residue 209 VAL Chi-restraints excluded: chain o residue 225 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 508 optimal weight: 4.9990 chunk 284 optimal weight: 20.0000 chunk 761 optimal weight: 0.9990 chunk 623 optimal weight: 9.9990 chunk 252 optimal weight: 0.7980 chunk 917 optimal weight: 0.9990 chunk 990 optimal weight: 9.9990 chunk 816 optimal weight: 3.9990 chunk 909 optimal weight: 30.0000 chunk 312 optimal weight: 2.9990 chunk 735 optimal weight: 4.9990 overall best weight: 1.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 235 ASN J 372 ASN v 29 ASN I 181 ASN b 29 ASN b 101 ASN a 101 ASN c 74 GLN D 91 GLN F 372 ASN N 228 ASN O 839 GLN P 187 ASN P 217 GLN R 29 ASN R 101 ASN ** R 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 91 GLN ** W 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 217 GLN i 29 ASN i 217 ASN j 29 ASN j 101 ASN ** j 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 101 ASN o 225 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8507 moved from start: 0.0844 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 78954 Z= 0.282 Angle : 0.606 11.161 107580 Z= 0.315 Chirality : 0.046 0.318 12384 Planarity : 0.005 0.067 13893 Dihedral : 7.953 62.056 11312 Min Nonbonded Distance : 2.421 Molprobity Statistics. All-atom Clashscore : 7.88 Ramachandran Plot: Outliers : 0.48 % Allowed : 7.35 % Favored : 92.17 % Rotamer: Outliers : 7.97 % Allowed : 27.42 % Favored : 64.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 0.63 % 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: -1.56 (0.08), residues: 10164 helix: 0.49 (0.18), residues: 903 sheet: -0.46 (0.08), residues: 4017 loop : -1.79 (0.08), residues: 5244 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP m 89 HIS 0.005 0.001 HIS J 9 PHE 0.017 0.001 PHE I 117 TYR 0.016 0.001 TYR Z 426 ARG 0.009 0.000 ARG Y 92 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1413 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 666 poor density : 747 time to evaluate : 6.758 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: V 38 ARG cc_start: 0.9424 (OUTLIER) cc_final: 0.8884 (ttt-90) REVERT: M 78 GLU cc_start: 0.8721 (OUTLIER) cc_final: 0.8128 (mm-30) REVERT: M 88 LYS cc_start: 0.8929 (OUTLIER) cc_final: 0.8349 (mmmm) REVERT: J 209 LYS cc_start: 0.8455 (OUTLIER) cc_final: 0.8122 (tppt) REVERT: J 675 GLU cc_start: 0.8615 (OUTLIER) cc_final: 0.7812 (mm-30) REVERT: J 726 TYR cc_start: 0.7925 (t80) cc_final: 0.7600 (t80) REVERT: v 96 LEU cc_start: 0.9328 (OUTLIER) cc_final: 0.9102 (tp) REVERT: m 106 GLN cc_start: 0.8682 (OUTLIER) cc_final: 0.8198 (tt0) REVERT: L 124 TYR cc_start: 0.8668 (OUTLIER) cc_final: 0.8085 (m-80) REVERT: L 136 ARG cc_start: 0.8549 (OUTLIER) cc_final: 0.8342 (mtt-85) REVERT: H 844 ASP cc_start: 0.8508 (m-30) cc_final: 0.8186 (m-30) REVERT: B 202 LYS cc_start: 0.6359 (OUTLIER) cc_final: 0.5661 (tptt) REVERT: b 96 LEU cc_start: 0.9331 (OUTLIER) cc_final: 0.8999 (tp) REVERT: a 185 PHE cc_start: 0.4057 (OUTLIER) cc_final: 0.3533 (t80) REVERT: a 240 GLU cc_start: 0.0718 (OUTLIER) cc_final: 0.0367 (mm-30) REVERT: C 148 ARG cc_start: 0.8438 (OUTLIER) cc_final: 0.7683 (tpp80) REVERT: c 35 ASP cc_start: 0.8050 (OUTLIER) cc_final: 0.7755 (t0) REVERT: c 84 LEU cc_start: 0.8099 (OUTLIER) cc_final: 0.7786 (pt) REVERT: c 91 GLN cc_start: 0.8773 (OUTLIER) cc_final: 0.8299 (pm20) REVERT: c 212 MET cc_start: 0.2103 (OUTLIER) cc_final: 0.1707 (tpt) REVERT: c 234 GLU cc_start: 0.4501 (OUTLIER) cc_final: 0.4227 (mp0) REVERT: E 78 GLU cc_start: 0.8788 (OUTLIER) cc_final: 0.8306 (mm-30) REVERT: F 134 GLU cc_start: 0.7155 (tm-30) cc_final: 0.6700 (tm-30) REVERT: F 320 GLU cc_start: 0.9105 (OUTLIER) cc_final: 0.8821 (pt0) REVERT: F 329 LEU cc_start: 0.9328 (OUTLIER) cc_final: 0.9040 (mt) REVERT: F 456 LEU cc_start: 0.8778 (OUTLIER) cc_final: 0.8551 (tp) REVERT: F 458 GLU cc_start: 0.8757 (OUTLIER) cc_final: 0.7610 (mp0) REVERT: F 507 LEU cc_start: 0.7919 (OUTLIER) cc_final: 0.7436 (mt) REVERT: F 719 ARG cc_start: 0.7636 (OUTLIER) cc_final: 0.6299 (ptp-170) REVERT: O 848 PHE cc_start: 0.8644 (m-80) cc_final: 0.8331 (m-10) REVERT: P 105 ILE cc_start: 0.6366 (OUTLIER) cc_final: 0.6165 (pt) REVERT: Q 31 LEU cc_start: 0.8627 (OUTLIER) cc_final: 0.8315 (mm) REVERT: Q 45 LEU cc_start: 0.9121 (OUTLIER) cc_final: 0.8898 (tp) REVERT: Q 164 MET cc_start: 0.3015 (OUTLIER) cc_final: 0.2770 (ptt) REVERT: S 90 GLU cc_start: 0.8311 (OUTLIER) cc_final: 0.7936 (pp20) REVERT: T 90 GLU cc_start: 0.8454 (OUTLIER) cc_final: 0.8052 (pt0) REVERT: T 240 GLU cc_start: 0.0841 (OUTLIER) cc_final: 0.0462 (mm-30) REVERT: W 43 LYS cc_start: 0.8157 (OUTLIER) cc_final: 0.7932 (mmpt) REVERT: Y 13 ASP cc_start: 0.8058 (m-30) cc_final: 0.7743 (m-30) REVERT: Y 78 GLU cc_start: 0.8763 (OUTLIER) cc_final: 0.8094 (mm-30) REVERT: Y 88 LYS cc_start: 0.8851 (OUTLIER) cc_final: 0.8433 (mmmm) REVERT: Z 184 MET cc_start: 0.7896 (OUTLIER) cc_final: 0.7641 (mmp) REVERT: Z 187 ASP cc_start: 0.8848 (OUTLIER) cc_final: 0.8461 (m-30) REVERT: Z 536 GLN cc_start: 0.8844 (OUTLIER) cc_final: 0.8577 (mp10) REVERT: Z 675 GLU cc_start: 0.8632 (OUTLIER) cc_final: 0.7665 (mm-30) REVERT: e 78 GLU cc_start: 0.8821 (OUTLIER) cc_final: 0.8445 (mt-10) REVERT: e 95 MET cc_start: 0.9210 (mmm) cc_final: 0.8983 (mmp) REVERT: f 95 MET cc_start: 0.8963 (OUTLIER) cc_final: 0.8713 (mmp) REVERT: g 844 ASP cc_start: 0.8720 (m-30) cc_final: 0.8396 (m-30) REVERT: i 64 ASP cc_start: 0.7739 (OUTLIER) cc_final: 0.7235 (p0) REVERT: i 90 GLU cc_start: 0.8166 (tm-30) cc_final: 0.7775 (tm-30) REVERT: i 202 LYS cc_start: 0.5167 (OUTLIER) cc_final: 0.4068 (ptpp) REVERT: k 55 TYR cc_start: 0.8654 (t80) cc_final: 0.8435 (t80) REVERT: k 111 ARG cc_start: 0.9128 (mtp180) cc_final: 0.8899 (mtp180) REVERT: n 148 ARG cc_start: 0.8484 (OUTLIER) cc_final: 0.7540 (tpp80) REVERT: o 43 LYS cc_start: 0.8168 (OUTLIER) cc_final: 0.7752 (mmpt) REVERT: o 84 LEU cc_start: 0.7909 (OUTLIER) cc_final: 0.7663 (pp) REVERT: o 164 MET cc_start: 0.0336 (mmm) cc_final: 0.0130 (mmm) outliers start: 666 outliers final: 404 residues processed: 1297 average time/residue: 1.4615 time to fit residues: 2606.0324 Evaluate side-chains 1161 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 451 poor density : 710 time to evaluate : 6.625 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 23 SER Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain V residue 38 ARG Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 119 VAL Chi-restraints excluded: chain V residue 127 ILE Chi-restraints excluded: chain V residue 132 THR Chi-restraints excluded: chain V residue 174 VAL Chi-restraints excluded: chain V residue 208 SER Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 78 GLU Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 155 ILE Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 190 THR Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 209 LYS Chi-restraints excluded: chain J residue 241 ARG Chi-restraints excluded: chain J residue 257 SER Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 397 ASN Chi-restraints excluded: chain J residue 469 GLU Chi-restraints excluded: chain J residue 507 LEU Chi-restraints excluded: chain J residue 521 ILE Chi-restraints excluded: chain J residue 536 GLN Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 675 GLU Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 732 THR Chi-restraints excluded: chain J residue 735 LEU Chi-restraints excluded: chain J residue 770 LEU Chi-restraints excluded: chain v residue 8 MET Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 90 GLU Chi-restraints excluded: chain v residue 91 GLN Chi-restraints excluded: chain v residue 96 LEU Chi-restraints excluded: chain v residue 125 SER Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 157 THR Chi-restraints excluded: chain v residue 190 VAL Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 88 LYS Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain m residue 106 GLN Chi-restraints excluded: chain L residue 124 TYR Chi-restraints excluded: chain L residue 136 ARG Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 202 LYS Chi-restraints excluded: chain I residue 102 VAL Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain I residue 154 MET Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 177 SER Chi-restraints excluded: chain I residue 180 ASP Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain I residue 209 THR Chi-restraints excluded: chain B residue 10 VAL Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 116 THR Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain b residue 51 THR Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 117 VAL Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 177 GLN Chi-restraints excluded: chain b residue 192 ASP Chi-restraints excluded: chain b residue 230 SER Chi-restraints excluded: chain A residue 10 VAL Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 174 VAL Chi-restraints excluded: chain A residue 191 THR Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain a residue 37 SER Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 79 ASP Chi-restraints excluded: chain a residue 83 THR Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 119 VAL Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 136 VAL Chi-restraints excluded: chain a residue 146 VAL Chi-restraints excluded: chain a residue 182 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 186 GLN Chi-restraints excluded: chain a residue 190 VAL Chi-restraints excluded: chain a residue 191 THR Chi-restraints excluded: chain a residue 240 GLU Chi-restraints excluded: chain C residue 23 SER Chi-restraints excluded: chain C residue 39 LEU Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 54 SER Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 110 ILE Chi-restraints excluded: chain C residue 117 VAL Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 126 SER Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 148 ARG Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 191 THR Chi-restraints excluded: chain C residue 198 VAL Chi-restraints excluded: chain C residue 206 THR Chi-restraints excluded: chain C residue 207 VAL Chi-restraints excluded: chain C residue 213 THR Chi-restraints excluded: chain c residue 35 ASP Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 91 GLN Chi-restraints excluded: chain c residue 132 THR Chi-restraints excluded: chain c residue 146 VAL Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 209 VAL Chi-restraints excluded: chain c residue 212 MET Chi-restraints excluded: chain c residue 234 GLU Chi-restraints excluded: chain D residue 23 SER Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 56 ASP Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 117 VAL Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 174 VAL Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 THR Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain E residue 63 GLU Chi-restraints excluded: chain E residue 78 GLU Chi-restraints excluded: chain E residue 95 MET Chi-restraints excluded: chain E residue 103 GLU Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 40 ASP Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 122 VAL Chi-restraints excluded: chain F residue 138 LEU Chi-restraints excluded: chain F residue 153 ILE Chi-restraints excluded: chain F residue 168 VAL Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 217 LEU Chi-restraints excluded: chain F residue 241 ARG Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 320 GLU Chi-restraints excluded: chain F residue 324 THR Chi-restraints excluded: chain F residue 325 CYS Chi-restraints excluded: chain F residue 329 LEU Chi-restraints excluded: chain F residue 330 THR Chi-restraints excluded: chain F residue 456 LEU Chi-restraints excluded: chain F residue 458 GLU Chi-restraints excluded: chain F residue 507 LEU Chi-restraints excluded: chain F residue 531 VAL Chi-restraints excluded: chain F residue 535 VAL Chi-restraints excluded: chain F residue 539 THR Chi-restraints excluded: chain F residue 555 GLU Chi-restraints excluded: chain F residue 621 VAL Chi-restraints excluded: chain F residue 651 SER Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 675 GLU Chi-restraints excluded: chain F residue 695 VAL Chi-restraints excluded: chain F residue 719 ARG Chi-restraints excluded: chain F residue 735 LEU Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 792 VAL Chi-restraints excluded: chain F residue 794 THR Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 81 SER Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 90 GLU Chi-restraints excluded: chain G residue 125 SER Chi-restraints excluded: chain G residue 132 THR Chi-restraints excluded: chain G residue 157 THR Chi-restraints excluded: chain G residue 183 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 98 VAL Chi-restraints excluded: chain N residue 18 SER Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 111 ARG Chi-restraints excluded: chain N residue 124 TYR Chi-restraints excluded: chain N residue 159 ASP Chi-restraints excluded: chain N residue 201 THR Chi-restraints excluded: chain P residue 102 VAL Chi-restraints excluded: chain P residue 105 ILE Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 175 TYR Chi-restraints excluded: chain P residue 187 ASN Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain P residue 204 SER Chi-restraints excluded: chain P residue 209 THR Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 17 LEU Chi-restraints excluded: chain Q residue 19 VAL Chi-restraints excluded: chain Q residue 31 LEU Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 84 LEU Chi-restraints excluded: chain Q residue 132 THR Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain Q residue 164 MET Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain R residue 66 ASP Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 146 VAL Chi-restraints excluded: chain R residue 183 VAL Chi-restraints excluded: chain R residue 192 ASP Chi-restraints excluded: chain R residue 244 THR Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 84 LEU Chi-restraints excluded: chain S residue 90 GLU Chi-restraints excluded: chain S residue 116 THR Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 164 MET Chi-restraints excluded: chain S residue 191 THR Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 212 MET Chi-restraints excluded: chain S residue 232 ASN Chi-restraints excluded: chain S residue 242 THR Chi-restraints excluded: chain T residue 53 GLU Chi-restraints excluded: chain T residue 54 SER Chi-restraints excluded: chain T residue 79 ASP Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 90 GLU Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 132 THR Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 146 VAL Chi-restraints excluded: chain T residue 190 VAL Chi-restraints excluded: chain T residue 191 THR Chi-restraints excluded: chain T residue 192 ASP Chi-restraints excluded: chain T residue 240 GLU Chi-restraints excluded: chain U residue 70 THR Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 97 LEU Chi-restraints excluded: chain U residue 110 ILE Chi-restraints excluded: chain U residue 119 VAL Chi-restraints excluded: chain U residue 131 VAL Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 148 ARG Chi-restraints excluded: chain U residue 165 THR Chi-restraints excluded: chain U residue 174 VAL Chi-restraints excluded: chain U residue 191 THR Chi-restraints excluded: chain U residue 206 THR Chi-restraints excluded: chain W residue 43 LYS Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 97 LEU Chi-restraints excluded: chain W residue 101 ASN Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 136 VAL Chi-restraints excluded: chain W residue 146 VAL Chi-restraints excluded: chain W residue 167 THR Chi-restraints excluded: chain W residue 209 VAL Chi-restraints excluded: chain W residue 238 VAL Chi-restraints excluded: chain X residue 31 LEU Chi-restraints excluded: chain X residue 51 THR Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 97 LEU Chi-restraints excluded: chain X residue 117 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 132 THR Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 174 VAL Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain Y residue 47 THR Chi-restraints excluded: chain Y residue 50 VAL Chi-restraints excluded: chain Y residue 63 GLU Chi-restraints excluded: chain Y residue 78 GLU Chi-restraints excluded: chain Y residue 84 VAL Chi-restraints excluded: chain Y residue 88 LYS Chi-restraints excluded: chain Z residue 10 THR Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 40 ASP Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 88 THR Chi-restraints excluded: chain Z residue 122 VAL Chi-restraints excluded: chain Z residue 126 SER Chi-restraints excluded: chain Z residue 153 ILE Chi-restraints excluded: chain Z residue 168 VAL Chi-restraints excluded: chain Z residue 184 MET Chi-restraints excluded: chain Z residue 187 ASP Chi-restraints excluded: chain Z residue 190 THR Chi-restraints excluded: chain Z residue 197 THR Chi-restraints excluded: chain Z residue 215 THR Chi-restraints excluded: chain Z residue 261 ASP Chi-restraints excluded: chain Z residue 325 CYS Chi-restraints excluded: chain Z residue 357 LEU Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain Z residue 381 ASP Chi-restraints excluded: chain Z residue 397 ASN Chi-restraints excluded: chain Z residue 426 TYR Chi-restraints excluded: chain Z residue 507 LEU Chi-restraints excluded: chain Z residue 511 ILE Chi-restraints excluded: chain Z residue 535 VAL Chi-restraints excluded: chain Z residue 536 GLN Chi-restraints excluded: chain Z residue 555 GLU Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 651 SER Chi-restraints excluded: chain Z residue 654 LEU Chi-restraints excluded: chain Z residue 675 GLU Chi-restraints excluded: chain Z residue 685 LEU Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 732 THR Chi-restraints excluded: chain Z residue 770 LEU Chi-restraints excluded: chain d residue 70 THR Chi-restraints excluded: chain d residue 81 SER Chi-restraints excluded: chain d residue 90 GLU Chi-restraints excluded: chain d residue 125 SER Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 135 GLU Chi-restraints excluded: chain d residue 157 THR Chi-restraints excluded: chain d residue 183 VAL Chi-restraints excluded: chain d residue 190 VAL Chi-restraints excluded: chain e residue 46 VAL Chi-restraints excluded: chain e residue 47 THR Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 78 GLU Chi-restraints excluded: chain e residue 85 THR Chi-restraints excluded: chain e residue 98 VAL Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain f residue 95 MET Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 142 GLU Chi-restraints excluded: chain f residue 154 THR Chi-restraints excluded: chain f residue 159 ASP Chi-restraints excluded: chain f residue 201 THR Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 180 ASP Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain i residue 10 VAL Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 64 ASP Chi-restraints excluded: chain i residue 70 THR Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 87 MET Chi-restraints excluded: chain i residue 116 THR Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain i residue 136 VAL Chi-restraints excluded: chain i residue 146 VAL Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 202 LYS Chi-restraints excluded: chain j residue 3 VAL Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 51 THR Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 192 ASP Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 53 GLU Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 191 THR Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 242 THR Chi-restraints excluded: chain l residue 79 ASP Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 90 GLU Chi-restraints excluded: chain l residue 96 LEU Chi-restraints excluded: chain l residue 97 LEU Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 132 THR Chi-restraints excluded: chain l residue 136 VAL Chi-restraints excluded: chain l residue 146 VAL Chi-restraints excluded: chain l residue 190 VAL Chi-restraints excluded: chain n residue 46 THR Chi-restraints excluded: chain n residue 54 SER Chi-restraints excluded: chain n residue 64 ASP Chi-restraints excluded: chain n residue 70 THR Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 97 LEU Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 131 VAL Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 148 ARG Chi-restraints excluded: chain n residue 165 THR Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain n residue 191 THR Chi-restraints excluded: chain n residue 198 VAL Chi-restraints excluded: chain n residue 206 THR Chi-restraints excluded: chain n residue 213 THR Chi-restraints excluded: chain n residue 219 VAL Chi-restraints excluded: chain o residue 43 LYS Chi-restraints excluded: chain o residue 66 ASP Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 84 LEU Chi-restraints excluded: chain o residue 97 LEU Chi-restraints excluded: chain o residue 101 ASN Chi-restraints excluded: chain o residue 132 THR Chi-restraints excluded: chain o residue 146 VAL Chi-restraints excluded: chain o residue 167 THR Chi-restraints excluded: chain o residue 209 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 906 optimal weight: 9.9990 chunk 689 optimal weight: 50.0000 chunk 475 optimal weight: 5.9990 chunk 101 optimal weight: 0.5980 chunk 437 optimal weight: 9.9990 chunk 615 optimal weight: 10.0000 chunk 920 optimal weight: 0.4980 chunk 974 optimal weight: 0.0870 chunk 480 optimal weight: 0.8980 chunk 872 optimal weight: 1.9990 chunk 262 optimal weight: 5.9990 overall best weight: 0.8160 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 235 ASN J 372 ASN J 460 GLN b 29 ASN b 101 ASN D 91 GLN F 372 ASN P 217 GLN Q 225 ASN R 29 ASN R 101 ASN ** R 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 194 GLN Z 536 GLN h 217 GLN i 29 ASN i 217 ASN j 29 ASN j 101 ASN ** j 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 101 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8470 moved from start: 0.1009 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 78954 Z= 0.177 Angle : 0.569 9.183 107580 Z= 0.296 Chirality : 0.045 0.264 12384 Planarity : 0.004 0.062 13893 Dihedral : 7.340 59.815 11258 Min Nonbonded Distance : 2.414 Molprobity Statistics. All-atom Clashscore : 7.49 Ramachandran Plot: Outliers : 0.45 % Allowed : 6.94 % Favored : 92.61 % Rotamer: Outliers : 7.15 % Allowed : 28.54 % Favored : 64.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 0.63 % 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: -1.44 (0.08), residues: 10164 helix: 0.59 (0.18), residues: 912 sheet: -0.40 (0.08), residues: 4023 loop : -1.71 (0.08), residues: 5229 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP m 89 HIS 0.003 0.001 HIS J 9 PHE 0.014 0.001 PHE I 117 TYR 0.013 0.001 TYR f 124 ARG 0.009 0.000 ARG C 121 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1352 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 597 poor density : 755 time to evaluate : 6.707 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: V 38 ARG cc_start: 0.9398 (OUTLIER) cc_final: 0.8823 (ttt-90) REVERT: M 88 LYS cc_start: 0.8869 (OUTLIER) cc_final: 0.8245 (mmmm) REVERT: J 287 MET cc_start: 0.8719 (OUTLIER) cc_final: 0.8456 (mtm) REVERT: J 536 GLN cc_start: 0.8871 (OUTLIER) cc_final: 0.8616 (mp10) REVERT: J 675 GLU cc_start: 0.8606 (OUTLIER) cc_final: 0.7929 (mm-30) REVERT: J 726 TYR cc_start: 0.7913 (t80) cc_final: 0.7611 (t80) REVERT: m 59 GLU cc_start: 0.8567 (OUTLIER) cc_final: 0.8231 (mt-10) REVERT: L 124 TYR cc_start: 0.8619 (OUTLIER) cc_final: 0.8058 (m-80) REVERT: L 136 ARG cc_start: 0.8519 (OUTLIER) cc_final: 0.8282 (mtt-85) REVERT: H 844 ASP cc_start: 0.8399 (m-30) cc_final: 0.8075 (m-30) REVERT: B 202 LYS cc_start: 0.6240 (OUTLIER) cc_final: 0.5634 (tptt) REVERT: b 102 GLU cc_start: 0.8316 (OUTLIER) cc_final: 0.8115 (pm20) REVERT: b 230 SER cc_start: 0.5839 (OUTLIER) cc_final: 0.5446 (m) REVERT: a 185 PHE cc_start: 0.4049 (OUTLIER) cc_final: 0.3504 (t80) REVERT: C 79 ASP cc_start: 0.8210 (m-30) cc_final: 0.7719 (p0) REVERT: c 84 LEU cc_start: 0.7960 (OUTLIER) cc_final: 0.7640 (pt) REVERT: c 90 GLU cc_start: 0.8626 (OUTLIER) cc_final: 0.8320 (pp20) REVERT: c 91 GLN cc_start: 0.8715 (OUTLIER) cc_final: 0.8124 (pm20) REVERT: c 212 MET cc_start: 0.2075 (OUTLIER) cc_final: 0.1590 (tpt) REVERT: D 8 MET cc_start: 0.9096 (mmm) cc_final: 0.8891 (mmp) REVERT: E 78 GLU cc_start: 0.8733 (OUTLIER) cc_final: 0.8257 (mm-30) REVERT: F 134 GLU cc_start: 0.7075 (tm-30) cc_final: 0.6645 (tm-30) REVERT: F 320 GLU cc_start: 0.9012 (OUTLIER) cc_final: 0.8752 (pt0) REVERT: F 329 LEU cc_start: 0.9302 (OUTLIER) cc_final: 0.8991 (mt) REVERT: F 458 GLU cc_start: 0.8711 (OUTLIER) cc_final: 0.7966 (mp0) REVERT: F 719 ARG cc_start: 0.7612 (OUTLIER) cc_final: 0.6383 (ptp-170) REVERT: O 844 ASP cc_start: 0.8133 (m-30) cc_final: 0.7832 (m-30) REVERT: O 848 PHE cc_start: 0.8526 (m-80) cc_final: 0.8264 (m-10) REVERT: P 160 ARG cc_start: 0.8058 (mpt90) cc_final: 0.7819 (mpt90) REVERT: Q 31 LEU cc_start: 0.8623 (OUTLIER) cc_final: 0.8327 (mm) REVERT: Q 45 LEU cc_start: 0.9076 (OUTLIER) cc_final: 0.8855 (tp) REVERT: Q 64 ASP cc_start: 0.7830 (OUTLIER) cc_final: 0.7587 (p0) REVERT: Q 90 GLU cc_start: 0.7956 (tm-30) cc_final: 0.7733 (tm-30) REVERT: S 111 ARG cc_start: 0.8934 (mtp180) cc_final: 0.8730 (mtp180) REVERT: T 90 GLU cc_start: 0.8253 (OUTLIER) cc_final: 0.7939 (pt0) REVERT: T 240 GLU cc_start: 0.0859 (OUTLIER) cc_final: 0.0483 (mm-30) REVERT: W 84 LEU cc_start: 0.8318 (OUTLIER) cc_final: 0.7933 (pp) REVERT: Y 7 LYS cc_start: 0.9079 (OUTLIER) cc_final: 0.8818 (mtmm) REVERT: Y 88 LYS cc_start: 0.8789 (OUTLIER) cc_final: 0.8253 (mmmm) REVERT: Z 187 ASP cc_start: 0.8794 (OUTLIER) cc_final: 0.8513 (m-30) REVERT: Z 458 GLU cc_start: 0.8636 (OUTLIER) cc_final: 0.7705 (mp0) REVERT: Z 536 GLN cc_start: 0.8760 (OUTLIER) cc_final: 0.8434 (mp10) REVERT: Z 675 GLU cc_start: 0.8639 (OUTLIER) cc_final: 0.7698 (mm-30) REVERT: d 96 LEU cc_start: 0.9237 (OUTLIER) cc_final: 0.8807 (tp) REVERT: e 78 GLU cc_start: 0.8818 (OUTLIER) cc_final: 0.8398 (mt-10) REVERT: f 95 MET cc_start: 0.8937 (OUTLIER) cc_final: 0.8539 (mmp) REVERT: g 844 ASP cc_start: 0.8646 (m-30) cc_final: 0.8310 (m-30) REVERT: i 64 ASP cc_start: 0.7705 (OUTLIER) cc_final: 0.7169 (p0) REVERT: i 90 GLU cc_start: 0.8118 (tm-30) cc_final: 0.7873 (tm-30) REVERT: i 202 LYS cc_start: 0.5135 (OUTLIER) cc_final: 0.4072 (ptpp) REVERT: k 55 TYR cc_start: 0.8590 (t80) cc_final: 0.8371 (t80) REVERT: k 111 ARG cc_start: 0.9100 (mtp180) cc_final: 0.8780 (mtp180) REVERT: l 57 ASP cc_start: 0.8410 (t0) cc_final: 0.7887 (t0) REVERT: l 185 PHE cc_start: 0.2923 (OUTLIER) cc_final: 0.2421 (t80) REVERT: o 84 LEU cc_start: 0.7959 (OUTLIER) cc_final: 0.7747 (pp) REVERT: o 164 MET cc_start: 0.0253 (mmm) cc_final: 0.0048 (mmm) outliers start: 597 outliers final: 333 residues processed: 1238 average time/residue: 1.4245 time to fit residues: 2415.3621 Evaluate side-chains 1089 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 373 poor density : 716 time to evaluate : 6.599 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 23 SER Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain V residue 38 ARG Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 119 VAL Chi-restraints excluded: chain V residue 208 SER Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 109 ASN Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 167 VAL Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 257 SER Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 287 MET Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 397 ASN Chi-restraints excluded: chain J residue 469 GLU Chi-restraints excluded: chain J residue 507 LEU Chi-restraints excluded: chain J residue 521 ILE Chi-restraints excluded: chain J residue 531 VAL Chi-restraints excluded: chain J residue 536 GLN Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 555 GLU Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 675 GLU Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 794 THR Chi-restraints excluded: chain v residue 8 MET Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 90 GLU Chi-restraints excluded: chain v residue 97 LEU Chi-restraints excluded: chain v residue 125 SER Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 157 THR Chi-restraints excluded: chain v residue 190 VAL Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 46 VAL Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 59 GLU Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 88 LYS Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain L residue 124 TYR Chi-restraints excluded: chain L residue 136 ARG Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain I residue 102 VAL Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 177 SER Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain I residue 209 THR Chi-restraints excluded: chain B residue 10 VAL Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 81 SER Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 141 VAL Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 97 LEU Chi-restraints excluded: chain b residue 102 GLU Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 230 SER Chi-restraints excluded: chain A residue 10 VAL Chi-restraints excluded: chain A residue 31 LEU Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 70 THR Chi-restraints excluded: chain A residue 90 GLU Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 191 THR Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain A residue 242 THR Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 79 ASP Chi-restraints excluded: chain a residue 83 THR Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 97 LEU Chi-restraints excluded: chain a residue 119 VAL Chi-restraints excluded: chain a residue 136 VAL Chi-restraints excluded: chain a residue 146 VAL Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 186 GLN Chi-restraints excluded: chain a residue 191 THR Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 39 LEU Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 54 SER Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 110 ILE Chi-restraints excluded: chain C residue 117 VAL Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 126 SER Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 207 VAL Chi-restraints excluded: chain C residue 213 THR Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 90 GLU Chi-restraints excluded: chain c residue 91 GLN Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 209 VAL Chi-restraints excluded: chain c residue 212 MET Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 56 ASP Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 97 LEU Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 THR Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain E residue 78 GLU Chi-restraints excluded: chain E residue 91 SER Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 109 ASN Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 42 LEU Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 122 VAL Chi-restraints excluded: chain F residue 138 LEU Chi-restraints excluded: chain F residue 153 ILE Chi-restraints excluded: chain F residue 168 VAL Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 197 THR Chi-restraints excluded: chain F residue 217 LEU Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 320 GLU Chi-restraints excluded: chain F residue 324 THR Chi-restraints excluded: chain F residue 325 CYS Chi-restraints excluded: chain F residue 329 LEU Chi-restraints excluded: chain F residue 458 GLU Chi-restraints excluded: chain F residue 531 VAL Chi-restraints excluded: chain F residue 539 THR Chi-restraints excluded: chain F residue 555 GLU Chi-restraints excluded: chain F residue 621 VAL Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 651 SER Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 675 GLU Chi-restraints excluded: chain F residue 695 VAL Chi-restraints excluded: chain F residue 719 ARG Chi-restraints excluded: chain F residue 792 VAL Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 81 SER Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 90 GLU Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain G residue 125 SER Chi-restraints excluded: chain G residue 132 THR Chi-restraints excluded: chain G residue 157 THR Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 98 VAL Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 124 TYR Chi-restraints excluded: chain N residue 159 ASP Chi-restraints excluded: chain N residue 201 THR Chi-restraints excluded: chain P residue 102 VAL Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 175 TYR Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain P residue 204 SER Chi-restraints excluded: chain P residue 209 THR Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 31 LEU Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 64 ASP Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 84 LEU Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain R residue 66 ASP Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 183 VAL Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 141 VAL Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 190 VAL Chi-restraints excluded: chain S residue 191 THR Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 212 MET Chi-restraints excluded: chain S residue 232 ASN Chi-restraints excluded: chain T residue 53 GLU Chi-restraints excluded: chain T residue 79 ASP Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 90 GLU Chi-restraints excluded: chain T residue 97 LEU Chi-restraints excluded: chain T residue 132 THR Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 146 VAL Chi-restraints excluded: chain T residue 179 THR Chi-restraints excluded: chain T residue 190 VAL Chi-restraints excluded: chain T residue 191 THR Chi-restraints excluded: chain T residue 192 ASP Chi-restraints excluded: chain T residue 240 GLU Chi-restraints excluded: chain U residue 70 THR Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 97 LEU Chi-restraints excluded: chain U residue 110 ILE Chi-restraints excluded: chain U residue 119 VAL Chi-restraints excluded: chain U residue 131 VAL Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 148 ARG Chi-restraints excluded: chain U residue 156 SER Chi-restraints excluded: chain U residue 165 THR Chi-restraints excluded: chain U residue 213 THR Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 84 LEU Chi-restraints excluded: chain W residue 97 LEU Chi-restraints excluded: chain W residue 101 ASN Chi-restraints excluded: chain W residue 167 THR Chi-restraints excluded: chain W residue 209 VAL Chi-restraints excluded: chain W residue 238 VAL Chi-restraints excluded: chain W residue 240 GLU Chi-restraints excluded: chain X residue 51 THR Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 97 LEU Chi-restraints excluded: chain X residue 117 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain Y residue 7 LYS Chi-restraints excluded: chain Y residue 47 THR Chi-restraints excluded: chain Y residue 63 GLU Chi-restraints excluded: chain Y residue 88 LYS Chi-restraints excluded: chain Y residue 108 VAL Chi-restraints excluded: chain Y residue 109 ASN Chi-restraints excluded: chain Z residue 10 THR Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 40 ASP Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 88 THR Chi-restraints excluded: chain Z residue 122 VAL Chi-restraints excluded: chain Z residue 153 ILE Chi-restraints excluded: chain Z residue 168 VAL Chi-restraints excluded: chain Z residue 187 ASP Chi-restraints excluded: chain Z residue 215 THR Chi-restraints excluded: chain Z residue 261 ASP Chi-restraints excluded: chain Z residue 325 CYS Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain Z residue 397 ASN Chi-restraints excluded: chain Z residue 426 TYR Chi-restraints excluded: chain Z residue 458 GLU Chi-restraints excluded: chain Z residue 469 GLU Chi-restraints excluded: chain Z residue 507 LEU Chi-restraints excluded: chain Z residue 511 ILE Chi-restraints excluded: chain Z residue 536 GLN Chi-restraints excluded: chain Z residue 555 GLU Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 651 SER Chi-restraints excluded: chain Z residue 675 GLU Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 770 LEU Chi-restraints excluded: chain d residue 81 SER Chi-restraints excluded: chain d residue 90 GLU Chi-restraints excluded: chain d residue 96 LEU Chi-restraints excluded: chain d residue 125 SER Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 135 GLU Chi-restraints excluded: chain d residue 157 THR Chi-restraints excluded: chain d residue 183 VAL Chi-restraints excluded: chain d residue 190 VAL Chi-restraints excluded: chain e residue 47 THR Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 78 GLU Chi-restraints excluded: chain e residue 85 THR Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 98 VAL Chi-restraints excluded: chain e residue 101 SER Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain f residue 95 MET Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 142 GLU Chi-restraints excluded: chain f residue 159 ASP Chi-restraints excluded: chain f residue 201 THR Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 105 ILE Chi-restraints excluded: chain h residue 148 LEU Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain i residue 10 VAL Chi-restraints excluded: chain i residue 15 THR Chi-restraints excluded: chain i residue 64 ASP Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 87 MET Chi-restraints excluded: chain i residue 136 VAL Chi-restraints excluded: chain i residue 146 VAL Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 202 LYS Chi-restraints excluded: chain i residue 217 ASN Chi-restraints excluded: chain j residue 3 VAL Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 51 THR Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 244 THR Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 70 THR Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 135 GLU Chi-restraints excluded: chain k residue 141 VAL Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 190 VAL Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain l residue 79 ASP Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 90 GLU Chi-restraints excluded: chain l residue 96 LEU Chi-restraints excluded: chain l residue 97 LEU Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 136 VAL Chi-restraints excluded: chain l residue 180 THR Chi-restraints excluded: chain l residue 185 PHE Chi-restraints excluded: chain l residue 219 VAL Chi-restraints excluded: chain n residue 64 ASP Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 131 VAL Chi-restraints excluded: chain n residue 165 THR Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain n residue 198 VAL Chi-restraints excluded: chain n residue 206 THR Chi-restraints excluded: chain n residue 213 THR Chi-restraints excluded: chain o residue 66 ASP Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 84 LEU Chi-restraints excluded: chain o residue 97 LEU Chi-restraints excluded: chain o residue 101 ASN Chi-restraints excluded: chain o residue 132 THR Chi-restraints excluded: chain o residue 165 THR Chi-restraints excluded: chain o residue 167 THR Chi-restraints excluded: chain o residue 209 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 811 optimal weight: 10.0000 chunk 553 optimal weight: 7.9990 chunk 14 optimal weight: 2.9990 chunk 725 optimal weight: 0.5980 chunk 402 optimal weight: 3.9990 chunk 831 optimal weight: 1.9990 chunk 673 optimal weight: 4.9990 chunk 1 optimal weight: 4.9990 chunk 497 optimal weight: 3.9990 chunk 874 optimal weight: 6.9990 chunk 245 optimal weight: 6.9990 overall best weight: 2.7188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 235 ASN J 372 ASN I 104 GLN b 29 ASN b 101 ASN a 101 ASN c 74 GLN D 91 GLN F 372 ASN F 687 ASN P 181 ASN P 187 ASN P 217 GLN Q 29 ASN R 29 ASN R 101 ASN ** R 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 29 ASN U 91 GLN ** W 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 194 GLN Z 536 GLN Z 687 ASN e 38 ASN h 181 ASN h 217 GLN i 29 ASN ** i 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 29 ASN j 101 ASN ** j 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 101 ASN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8527 moved from start: 0.1094 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.086 78954 Z= 0.368 Angle : 0.638 10.030 107580 Z= 0.332 Chirality : 0.048 0.315 12384 Planarity : 0.005 0.096 13893 Dihedral : 7.235 59.903 11172 Min Nonbonded Distance : 2.362 Molprobity Statistics. All-atom Clashscore : 8.14 Ramachandran Plot: Outliers : 0.48 % Allowed : 7.70 % Favored : 91.81 % Rotamer: Outliers : 7.94 % Allowed : 27.92 % Favored : 64.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 0.63 % 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: -1.60 (0.08), residues: 10164 helix: 0.32 (0.17), residues: 927 sheet: -0.50 (0.08), residues: 4011 loop : -1.79 (0.08), residues: 5226 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP m 89 HIS 0.005 0.001 HIS Z 9 PHE 0.015 0.002 PHE I 117 TYR 0.048 0.002 TYR P 175 ARG 0.011 0.001 ARG C 121 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1399 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 663 poor density : 736 time to evaluate : 6.640 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: M 78 GLU cc_start: 0.8744 (OUTLIER) cc_final: 0.8155 (mm-30) REVERT: J 675 GLU cc_start: 0.8633 (OUTLIER) cc_final: 0.7878 (mm-30) REVERT: J 726 TYR cc_start: 0.8013 (t80) cc_final: 0.7759 (t80) REVERT: v 84 LEU cc_start: 0.9451 (OUTLIER) cc_final: 0.9237 (pp) REVERT: v 96 LEU cc_start: 0.9340 (OUTLIER) cc_final: 0.9095 (tp) REVERT: L 95 MET cc_start: 0.9013 (OUTLIER) cc_final: 0.8067 (mmm) REVERT: L 124 TYR cc_start: 0.8698 (OUTLIER) cc_final: 0.8102 (m-80) REVERT: L 136 ARG cc_start: 0.8588 (OUTLIER) cc_final: 0.8371 (mtt-85) REVERT: H 844 ASP cc_start: 0.8597 (m-30) cc_final: 0.8298 (m-30) REVERT: B 38 ARG cc_start: 0.8738 (OUTLIER) cc_final: 0.6990 (tpt90) REVERT: B 202 LYS cc_start: 0.6153 (OUTLIER) cc_final: 0.5563 (tptt) REVERT: b 57 ASP cc_start: 0.8428 (t70) cc_final: 0.7991 (t0) REVERT: a 185 PHE cc_start: 0.4055 (OUTLIER) cc_final: 0.3502 (t80) REVERT: a 240 GLU cc_start: 0.0721 (OUTLIER) cc_final: 0.0371 (mm-30) REVERT: C 35 ASP cc_start: 0.7945 (OUTLIER) cc_final: 0.7414 (t0) REVERT: C 148 ARG cc_start: 0.8445 (OUTLIER) cc_final: 0.7840 (tpt90) REVERT: c 84 LEU cc_start: 0.7972 (OUTLIER) cc_final: 0.7651 (pt) REVERT: c 90 GLU cc_start: 0.8641 (OUTLIER) cc_final: 0.8332 (pp20) REVERT: c 91 GLN cc_start: 0.8769 (OUTLIER) cc_final: 0.8156 (pm20) REVERT: c 212 MET cc_start: 0.2282 (OUTLIER) cc_final: 0.1802 (tpt) REVERT: D 38 ARG cc_start: 0.9285 (OUTLIER) cc_final: 0.8827 (ttt90) REVERT: E 24 ARG cc_start: 0.8641 (ttm-80) cc_final: 0.8331 (ttm110) REVERT: E 78 GLU cc_start: 0.8804 (OUTLIER) cc_final: 0.8348 (mm-30) REVERT: F 134 GLU cc_start: 0.7243 (tm-30) cc_final: 0.6799 (tm-30) REVERT: F 320 GLU cc_start: 0.9075 (OUTLIER) cc_final: 0.8817 (pt0) REVERT: F 329 LEU cc_start: 0.9328 (OUTLIER) cc_final: 0.9045 (mt) REVERT: F 456 LEU cc_start: 0.8799 (OUTLIER) cc_final: 0.8570 (tp) REVERT: F 458 GLU cc_start: 0.8819 (OUTLIER) cc_final: 0.7630 (mp0) REVERT: F 507 LEU cc_start: 0.7894 (OUTLIER) cc_final: 0.7317 (mt) REVERT: F 719 ARG cc_start: 0.7532 (OUTLIER) cc_final: 0.6310 (ptp-170) REVERT: K 58 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.9012 (tp) REVERT: N 95 MET cc_start: 0.8979 (OUTLIER) cc_final: 0.8563 (mmt) REVERT: O 848 PHE cc_start: 0.8667 (m-80) cc_final: 0.8379 (m-10) REVERT: Q 31 LEU cc_start: 0.8645 (OUTLIER) cc_final: 0.8322 (mm) REVERT: Q 64 ASP cc_start: 0.7859 (OUTLIER) cc_final: 0.7639 (p0) REVERT: T 212 MET cc_start: 0.3441 (tpt) cc_final: 0.3163 (tpp) REVERT: T 240 GLU cc_start: 0.0958 (OUTLIER) cc_final: 0.0564 (mm-30) REVERT: U 196 ARG cc_start: 0.2519 (OUTLIER) cc_final: 0.1945 (ptm160) REVERT: Y 7 LYS cc_start: 0.9175 (OUTLIER) cc_final: 0.8657 (mtmm) REVERT: Y 13 ASP cc_start: 0.8148 (m-30) cc_final: 0.7835 (m-30) REVERT: Y 48 LEU cc_start: 0.8936 (OUTLIER) cc_final: 0.8703 (mm) REVERT: Y 78 GLU cc_start: 0.8802 (OUTLIER) cc_final: 0.8121 (mm-30) REVERT: Y 88 LYS cc_start: 0.8883 (OUTLIER) cc_final: 0.8604 (mmmm) REVERT: Z 458 GLU cc_start: 0.8845 (OUTLIER) cc_final: 0.7764 (mp0) REVERT: Z 675 GLU cc_start: 0.8650 (OUTLIER) cc_final: 0.7708 (mm-30) REVERT: d 96 LEU cc_start: 0.9291 (OUTLIER) cc_final: 0.8882 (tp) REVERT: e 78 GLU cc_start: 0.8836 (OUTLIER) cc_final: 0.8460 (mt-10) REVERT: g 844 ASP cc_start: 0.8721 (m-30) cc_final: 0.8399 (m-30) REVERT: i 64 ASP cc_start: 0.7799 (OUTLIER) cc_final: 0.7272 (p0) REVERT: i 90 GLU cc_start: 0.8142 (tm-30) cc_final: 0.7926 (tm-30) REVERT: i 202 LYS cc_start: 0.5142 (OUTLIER) cc_final: 0.4034 (ptpp) REVERT: l 185 PHE cc_start: 0.2960 (OUTLIER) cc_final: 0.2367 (t80) REVERT: l 191 THR cc_start: 0.2552 (OUTLIER) cc_final: 0.2008 (m) REVERT: n 148 ARG cc_start: 0.8507 (OUTLIER) cc_final: 0.7579 (tpp80) REVERT: o 84 LEU cc_start: 0.8018 (OUTLIER) cc_final: 0.7794 (pp) outliers start: 663 outliers final: 425 residues processed: 1279 average time/residue: 1.3961 time to fit residues: 2459.2797 Evaluate side-chains 1175 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 470 poor density : 705 time to evaluate : 6.642 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 23 SER Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 119 VAL Chi-restraints excluded: chain V residue 127 ILE Chi-restraints excluded: chain V residue 132 THR Chi-restraints excluded: chain V residue 208 SER Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 78 GLU Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 103 GLU Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 47 LEU Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 155 ILE Chi-restraints excluded: chain J residue 167 VAL Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 245 VAL Chi-restraints excluded: chain J residue 257 SER Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 330 THR Chi-restraints excluded: chain J residue 397 ASN Chi-restraints excluded: chain J residue 404 ILE Chi-restraints excluded: chain J residue 469 GLU Chi-restraints excluded: chain J residue 504 THR Chi-restraints excluded: chain J residue 521 ILE Chi-restraints excluded: chain J residue 531 VAL Chi-restraints excluded: chain J residue 536 GLN Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 540 ASP Chi-restraints excluded: chain J residue 555 GLU Chi-restraints excluded: chain J residue 596 GLU Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 675 GLU Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 735 LEU Chi-restraints excluded: chain v residue 8 MET Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 90 GLU Chi-restraints excluded: chain v residue 91 GLN Chi-restraints excluded: chain v residue 96 LEU Chi-restraints excluded: chain v residue 97 LEU Chi-restraints excluded: chain v residue 125 SER Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 157 THR Chi-restraints excluded: chain v residue 190 VAL Chi-restraints excluded: chain v residue 219 VAL Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 46 VAL Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain L residue 95 MET Chi-restraints excluded: chain L residue 124 TYR Chi-restraints excluded: chain L residue 136 ARG Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain I residue 102 VAL Chi-restraints excluded: chain I residue 105 ILE Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 177 SER Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain I residue 209 THR Chi-restraints excluded: chain B residue 10 VAL Chi-restraints excluded: chain B residue 38 ARG Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 81 SER Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 127 ILE Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 141 VAL Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 191 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain B residue 232 ASN Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain b residue 64 ASP Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 117 VAL Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 177 GLN Chi-restraints excluded: chain A residue 10 VAL Chi-restraints excluded: chain A residue 37 SER Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 70 THR Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 90 GLU Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 174 VAL Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 191 THR Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 79 ASP Chi-restraints excluded: chain a residue 83 THR Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 136 VAL Chi-restraints excluded: chain a residue 146 VAL Chi-restraints excluded: chain a residue 182 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 186 GLN Chi-restraints excluded: chain a residue 190 VAL Chi-restraints excluded: chain a residue 191 THR Chi-restraints excluded: chain a residue 219 VAL Chi-restraints excluded: chain a residue 240 GLU Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 35 ASP Chi-restraints excluded: chain C residue 39 LEU Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 46 THR Chi-restraints excluded: chain C residue 54 SER Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 110 ILE Chi-restraints excluded: chain C residue 117 VAL Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 126 SER Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 148 ARG Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 180 THR Chi-restraints excluded: chain C residue 198 VAL Chi-restraints excluded: chain C residue 207 VAL Chi-restraints excluded: chain C residue 213 THR Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 90 GLU Chi-restraints excluded: chain c residue 91 GLN Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 146 VAL Chi-restraints excluded: chain c residue 165 THR Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 209 VAL Chi-restraints excluded: chain c residue 212 MET Chi-restraints excluded: chain D residue 23 SER Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 38 ARG Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 56 ASP Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 97 LEU Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 THR Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain E residue 63 GLU Chi-restraints excluded: chain E residue 78 GLU Chi-restraints excluded: chain E residue 80 ARG Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 109 ASN Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 42 LEU Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 76 THR Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 122 VAL Chi-restraints excluded: chain F residue 137 LEU Chi-restraints excluded: chain F residue 153 ILE Chi-restraints excluded: chain F residue 168 VAL Chi-restraints excluded: chain F residue 197 THR Chi-restraints excluded: chain F residue 217 LEU Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 320 GLU Chi-restraints excluded: chain F residue 325 CYS Chi-restraints excluded: chain F residue 329 LEU Chi-restraints excluded: chain F residue 330 THR Chi-restraints excluded: chain F residue 456 LEU Chi-restraints excluded: chain F residue 458 GLU Chi-restraints excluded: chain F residue 507 LEU Chi-restraints excluded: chain F residue 516 SER Chi-restraints excluded: chain F residue 529 ASN Chi-restraints excluded: chain F residue 531 VAL Chi-restraints excluded: chain F residue 535 VAL Chi-restraints excluded: chain F residue 539 THR Chi-restraints excluded: chain F residue 555 GLU Chi-restraints excluded: chain F residue 621 VAL Chi-restraints excluded: chain F residue 651 SER Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 695 VAL Chi-restraints excluded: chain F residue 719 ARG Chi-restraints excluded: chain F residue 735 LEU Chi-restraints excluded: chain F residue 792 VAL Chi-restraints excluded: chain G residue 68 THR Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 90 GLU Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain G residue 125 SER Chi-restraints excluded: chain G residue 132 THR Chi-restraints excluded: chain G residue 157 THR Chi-restraints excluded: chain G residue 183 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 91 SER Chi-restraints excluded: chain K residue 98 VAL Chi-restraints excluded: chain N residue 18 SER Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 95 MET Chi-restraints excluded: chain N residue 124 TYR Chi-restraints excluded: chain N residue 159 ASP Chi-restraints excluded: chain N residue 201 THR Chi-restraints excluded: chain P residue 102 VAL Chi-restraints excluded: chain P residue 105 ILE Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 180 ASP Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain P residue 204 SER Chi-restraints excluded: chain P residue 209 THR Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 19 VAL Chi-restraints excluded: chain Q residue 31 LEU Chi-restraints excluded: chain Q residue 64 ASP Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 81 SER Chi-restraints excluded: chain Q residue 84 LEU Chi-restraints excluded: chain Q residue 132 THR Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 210 SER Chi-restraints excluded: chain Q residue 243 VAL Chi-restraints excluded: chain R residue 51 THR Chi-restraints excluded: chain R residue 66 ASP Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 146 VAL Chi-restraints excluded: chain R residue 183 VAL Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 70 THR Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 141 VAL Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 164 MET Chi-restraints excluded: chain S residue 190 VAL Chi-restraints excluded: chain S residue 191 THR Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 212 MET Chi-restraints excluded: chain T residue 53 GLU Chi-restraints excluded: chain T residue 79 ASP Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 90 GLU Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 132 THR Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 146 VAL Chi-restraints excluded: chain T residue 179 THR Chi-restraints excluded: chain T residue 190 VAL Chi-restraints excluded: chain T residue 191 THR Chi-restraints excluded: chain T residue 192 ASP Chi-restraints excluded: chain T residue 240 GLU Chi-restraints excluded: chain U residue 23 SER Chi-restraints excluded: chain U residue 70 THR Chi-restraints excluded: chain U residue 97 LEU Chi-restraints excluded: chain U residue 110 ILE Chi-restraints excluded: chain U residue 119 VAL Chi-restraints excluded: chain U residue 131 VAL Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 148 ARG Chi-restraints excluded: chain U residue 156 SER Chi-restraints excluded: chain U residue 165 THR Chi-restraints excluded: chain U residue 196 ARG Chi-restraints excluded: chain U residue 213 THR Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 87 MET Chi-restraints excluded: chain W residue 97 LEU Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 146 VAL Chi-restraints excluded: chain W residue 167 THR Chi-restraints excluded: chain W residue 209 VAL Chi-restraints excluded: chain W residue 238 VAL Chi-restraints excluded: chain X residue 31 LEU Chi-restraints excluded: chain X residue 51 THR Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 117 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 127 ILE Chi-restraints excluded: chain X residue 132 THR Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 174 VAL Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain Y residue 7 LYS Chi-restraints excluded: chain Y residue 12 MET Chi-restraints excluded: chain Y residue 47 THR Chi-restraints excluded: chain Y residue 48 LEU Chi-restraints excluded: chain Y residue 50 VAL Chi-restraints excluded: chain Y residue 63 GLU Chi-restraints excluded: chain Y residue 78 GLU Chi-restraints excluded: chain Y residue 88 LYS Chi-restraints excluded: chain Y residue 108 VAL Chi-restraints excluded: chain Y residue 109 ASN Chi-restraints excluded: chain Z residue 10 THR Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 40 ASP Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 88 THR Chi-restraints excluded: chain Z residue 122 VAL Chi-restraints excluded: chain Z residue 153 ILE Chi-restraints excluded: chain Z residue 168 VAL Chi-restraints excluded: chain Z residue 215 THR Chi-restraints excluded: chain Z residue 261 ASP Chi-restraints excluded: chain Z residue 325 CYS Chi-restraints excluded: chain Z residue 357 LEU Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain Z residue 397 ASN Chi-restraints excluded: chain Z residue 426 TYR Chi-restraints excluded: chain Z residue 458 GLU Chi-restraints excluded: chain Z residue 469 GLU Chi-restraints excluded: chain Z residue 507 LEU Chi-restraints excluded: chain Z residue 511 ILE Chi-restraints excluded: chain Z residue 555 GLU Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 622 GLN Chi-restraints excluded: chain Z residue 651 SER Chi-restraints excluded: chain Z residue 654 LEU Chi-restraints excluded: chain Z residue 675 GLU Chi-restraints excluded: chain Z residue 685 LEU Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 770 LEU Chi-restraints excluded: chain d residue 10 VAL Chi-restraints excluded: chain d residue 51 THR Chi-restraints excluded: chain d residue 81 SER Chi-restraints excluded: chain d residue 83 THR Chi-restraints excluded: chain d residue 90 GLU Chi-restraints excluded: chain d residue 96 LEU Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 135 GLU Chi-restraints excluded: chain d residue 157 THR Chi-restraints excluded: chain d residue 183 VAL Chi-restraints excluded: chain d residue 190 VAL Chi-restraints excluded: chain e residue 47 THR Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 74 THR Chi-restraints excluded: chain e residue 78 GLU Chi-restraints excluded: chain e residue 85 THR Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 98 VAL Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain f residue 95 MET Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 142 GLU Chi-restraints excluded: chain f residue 154 THR Chi-restraints excluded: chain f residue 159 ASP Chi-restraints excluded: chain f residue 201 THR Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 105 ILE Chi-restraints excluded: chain h residue 148 LEU Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 177 SER Chi-restraints excluded: chain h residue 180 ASP Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain i residue 10 VAL Chi-restraints excluded: chain i residue 15 THR Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 64 ASP Chi-restraints excluded: chain i residue 70 THR Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 87 MET Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain i residue 146 VAL Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 202 LYS Chi-restraints excluded: chain i residue 217 ASN Chi-restraints excluded: chain i residue 232 ASN Chi-restraints excluded: chain j residue 3 VAL Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 51 THR Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain j residue 101 ASN Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 146 VAL Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 244 THR Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 53 GLU Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 70 THR Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 190 VAL Chi-restraints excluded: chain k residue 191 THR Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 242 THR Chi-restraints excluded: chain l residue 79 ASP Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 90 GLU Chi-restraints excluded: chain l residue 96 LEU Chi-restraints excluded: chain l residue 97 LEU Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 136 VAL Chi-restraints excluded: chain l residue 146 VAL Chi-restraints excluded: chain l residue 165 THR Chi-restraints excluded: chain l residue 185 PHE Chi-restraints excluded: chain l residue 191 THR Chi-restraints excluded: chain l residue 219 VAL Chi-restraints excluded: chain n residue 49 GLU Chi-restraints excluded: chain n residue 54 SER Chi-restraints excluded: chain n residue 64 ASP Chi-restraints excluded: chain n residue 70 THR Chi-restraints excluded: chain n residue 75 LYS Chi-restraints excluded: chain n residue 96 LEU Chi-restraints excluded: chain n residue 97 LEU Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 131 VAL Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 148 ARG Chi-restraints excluded: chain n residue 165 THR Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain n residue 198 VAL Chi-restraints excluded: chain n residue 206 THR Chi-restraints excluded: chain n residue 213 THR Chi-restraints excluded: chain n residue 219 VAL Chi-restraints excluded: chain o residue 39 LEU Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 84 LEU Chi-restraints excluded: chain o residue 97 LEU Chi-restraints excluded: chain o residue 101 ASN Chi-restraints excluded: chain o residue 132 THR Chi-restraints excluded: chain o residue 165 THR Chi-restraints excluded: chain o residue 167 THR Chi-restraints excluded: chain o residue 209 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 327 optimal weight: 3.9990 chunk 877 optimal weight: 2.9990 chunk 192 optimal weight: 6.9990 chunk 572 optimal weight: 7.9990 chunk 240 optimal weight: 0.7980 chunk 975 optimal weight: 9.9990 chunk 809 optimal weight: 20.0000 chunk 451 optimal weight: 6.9990 chunk 81 optimal weight: 0.8980 chunk 322 optimal weight: 6.9990 chunk 512 optimal weight: 0.6980 overall best weight: 1.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 235 ASN J 332 GLN J 372 ASN J 579 ASN I 187 ASN B 29 ASN b 29 ASN b 101 ASN ** b 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 217 ASN a 101 ASN c 74 GLN D 91 GLN F 372 ASN F 397 ASN P 187 ASN P 217 GLN R 29 ASN R 101 ASN ** R 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 101 ASN U 91 GLN ** W 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 372 ASN Z 536 GLN Z 687 ASN h 217 GLN i 29 ASN j 29 ASN ** j 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 101 ASN n 94 GLN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8511 moved from start: 0.1136 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 78954 Z= 0.274 Angle : 0.616 12.308 107580 Z= 0.319 Chirality : 0.046 0.284 12384 Planarity : 0.005 0.071 13893 Dihedral : 7.031 59.997 11156 Min Nonbonded Distance : 2.365 Molprobity Statistics. All-atom Clashscore : 7.84 Ramachandran Plot: Outliers : 0.47 % Allowed : 7.41 % Favored : 92.12 % Rotamer: Outliers : 7.45 % Allowed : 28.59 % Favored : 63.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 0.63 % 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: -1.56 (0.08), residues: 10164 helix: 0.59 (0.18), residues: 885 sheet: -0.51 (0.08), residues: 3999 loop : -1.76 (0.08), residues: 5280 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.001 TRP m 89 HIS 0.004 0.001 HIS F 9 PHE 0.016 0.001 PHE j 100 TYR 0.016 0.001 TYR Z 426 ARG 0.014 0.000 ARG B 121 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1355 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 622 poor density : 733 time to evaluate : 6.828 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: V 38 ARG cc_start: 0.9421 (OUTLIER) cc_final: 0.8792 (ttt-90) REVERT: M 78 GLU cc_start: 0.8728 (OUTLIER) cc_final: 0.8143 (mm-30) REVERT: M 88 LYS cc_start: 0.8912 (OUTLIER) cc_final: 0.8315 (mmmm) REVERT: J 675 GLU cc_start: 0.8644 (OUTLIER) cc_final: 0.7871 (mm-30) REVERT: J 726 TYR cc_start: 0.7967 (t80) cc_final: 0.7710 (t80) REVERT: v 84 LEU cc_start: 0.9437 (OUTLIER) cc_final: 0.9227 (pp) REVERT: v 96 LEU cc_start: 0.9328 (OUTLIER) cc_final: 0.9080 (tp) REVERT: L 124 TYR cc_start: 0.8687 (OUTLIER) cc_final: 0.8136 (m-80) REVERT: L 136 ARG cc_start: 0.8571 (OUTLIER) cc_final: 0.8351 (mtt-85) REVERT: H 844 ASP cc_start: 0.8540 (m-30) cc_final: 0.8235 (m-30) REVERT: B 202 LYS cc_start: 0.6108 (OUTLIER) cc_final: 0.5506 (tptt) REVERT: b 57 ASP cc_start: 0.8400 (t70) cc_final: 0.7987 (t0) REVERT: a 57 ASP cc_start: 0.8525 (t0) cc_final: 0.8170 (t0) REVERT: a 185 PHE cc_start: 0.4068 (OUTLIER) cc_final: 0.3508 (t80) REVERT: a 240 GLU cc_start: 0.0726 (OUTLIER) cc_final: 0.0374 (mm-30) REVERT: C 20 TYR cc_start: 0.8531 (t80) cc_final: 0.8253 (t80) REVERT: C 35 ASP cc_start: 0.7962 (OUTLIER) cc_final: 0.7460 (t0) REVERT: C 148 ARG cc_start: 0.8429 (OUTLIER) cc_final: 0.7832 (tpt90) REVERT: c 84 LEU cc_start: 0.7925 (OUTLIER) cc_final: 0.7590 (pt) REVERT: c 90 GLU cc_start: 0.8628 (OUTLIER) cc_final: 0.8318 (pp20) REVERT: c 91 GLN cc_start: 0.8739 (OUTLIER) cc_final: 0.8132 (pm20) REVERT: c 110 ILE cc_start: 0.9462 (mt) cc_final: 0.9190 (pp) REVERT: c 212 MET cc_start: 0.2139 (OUTLIER) cc_final: 0.1618 (tpt) REVERT: E 24 ARG cc_start: 0.8595 (ttm-80) cc_final: 0.8345 (ttm110) REVERT: E 78 GLU cc_start: 0.8789 (OUTLIER) cc_final: 0.8335 (mm-30) REVERT: F 134 GLU cc_start: 0.7189 (tm-30) cc_final: 0.6726 (tm-30) REVERT: F 320 GLU cc_start: 0.9050 (OUTLIER) cc_final: 0.8804 (pt0) REVERT: F 329 LEU cc_start: 0.9326 (OUTLIER) cc_final: 0.9007 (mt) REVERT: F 458 GLU cc_start: 0.8772 (OUTLIER) cc_final: 0.7630 (mp0) REVERT: F 507 LEU cc_start: 0.7860 (OUTLIER) cc_final: 0.7290 (mt) REVERT: F 719 ARG cc_start: 0.7556 (OUTLIER) cc_final: 0.6346 (ptp-170) REVERT: N 95 MET cc_start: 0.8959 (OUTLIER) cc_final: 0.8465 (mmt) REVERT: O 848 PHE cc_start: 0.8654 (m-80) cc_final: 0.8382 (m-10) REVERT: Q 45 LEU cc_start: 0.9137 (OUTLIER) cc_final: 0.8900 (tp) REVERT: Q 64 ASP cc_start: 0.7791 (OUTLIER) cc_final: 0.7542 (p0) REVERT: T 90 GLU cc_start: 0.8461 (OUTLIER) cc_final: 0.8036 (pt0) REVERT: T 212 MET cc_start: 0.3050 (tpt) cc_final: 0.2831 (tpp) REVERT: T 240 GLU cc_start: 0.0955 (OUTLIER) cc_final: 0.0567 (mm-30) REVERT: U 20 TYR cc_start: 0.8529 (t80) cc_final: 0.8201 (t80) REVERT: U 196 ARG cc_start: 0.2505 (OUTLIER) cc_final: 0.1927 (ptm160) REVERT: W 84 LEU cc_start: 0.8310 (OUTLIER) cc_final: 0.8008 (pp) REVERT: W 102 GLU cc_start: 0.8375 (pp20) cc_final: 0.8093 (pp20) REVERT: W 212 MET cc_start: 0.2203 (tpp) cc_final: 0.1993 (tpt) REVERT: Y 7 LYS cc_start: 0.9155 (OUTLIER) cc_final: 0.8638 (mtmm) REVERT: Y 13 ASP cc_start: 0.8080 (m-30) cc_final: 0.7836 (m-30) REVERT: Y 48 LEU cc_start: 0.8854 (OUTLIER) cc_final: 0.8643 (mm) REVERT: Y 78 GLU cc_start: 0.8780 (OUTLIER) cc_final: 0.8090 (mm-30) REVERT: Y 88 LYS cc_start: 0.8843 (OUTLIER) cc_final: 0.8516 (mmmm) REVERT: Z 184 MET cc_start: 0.7910 (mmp) cc_final: 0.7658 (mmp) REVERT: Z 378 MET cc_start: 0.9375 (OUTLIER) cc_final: 0.9013 (tpt) REVERT: Z 458 GLU cc_start: 0.8766 (OUTLIER) cc_final: 0.7738 (mp0) REVERT: Z 675 GLU cc_start: 0.8693 (OUTLIER) cc_final: 0.7720 (mm-30) REVERT: d 96 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.8866 (tp) REVERT: d 101 ASN cc_start: 0.9101 (OUTLIER) cc_final: 0.8779 (m-40) REVERT: e 78 GLU cc_start: 0.8828 (OUTLIER) cc_final: 0.8456 (mt-10) REVERT: f 95 MET cc_start: 0.8973 (OUTLIER) cc_final: 0.8605 (mmp) REVERT: g 844 ASP cc_start: 0.8681 (m-30) cc_final: 0.8321 (m-30) REVERT: i 64 ASP cc_start: 0.7763 (OUTLIER) cc_final: 0.7223 (p0) REVERT: i 90 GLU cc_start: 0.8174 (tm-30) cc_final: 0.7871 (tm-30) REVERT: i 151 MET cc_start: 0.8838 (OUTLIER) cc_final: 0.8636 (mmm) REVERT: i 202 LYS cc_start: 0.5113 (OUTLIER) cc_final: 0.4111 (ptpp) REVERT: l 53 GLU cc_start: 0.8631 (OUTLIER) cc_final: 0.8407 (pt0) REVERT: l 185 PHE cc_start: 0.2942 (OUTLIER) cc_final: 0.2354 (t80) REVERT: l 191 THR cc_start: 0.2746 (OUTLIER) cc_final: 0.2242 (m) REVERT: n 148 ARG cc_start: 0.8504 (OUTLIER) cc_final: 0.7536 (tpp80) REVERT: o 84 LEU cc_start: 0.8025 (OUTLIER) cc_final: 0.7780 (pp) outliers start: 622 outliers final: 417 residues processed: 1245 average time/residue: 1.4060 time to fit residues: 2403.7292 Evaluate side-chains 1166 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 466 poor density : 700 time to evaluate : 6.669 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 23 SER Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain V residue 38 ARG Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 119 VAL Chi-restraints excluded: chain V residue 127 ILE Chi-restraints excluded: chain V residue 132 THR Chi-restraints excluded: chain V residue 208 SER Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 78 GLU Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 167 VAL Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 197 THR Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 241 ARG Chi-restraints excluded: chain J residue 257 SER Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 397 ASN Chi-restraints excluded: chain J residue 469 GLU Chi-restraints excluded: chain J residue 504 THR Chi-restraints excluded: chain J residue 521 ILE Chi-restraints excluded: chain J residue 531 VAL Chi-restraints excluded: chain J residue 536 GLN Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 540 ASP Chi-restraints excluded: chain J residue 555 GLU Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 650 VAL Chi-restraints excluded: chain J residue 675 GLU Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 735 LEU Chi-restraints excluded: chain J residue 794 THR Chi-restraints excluded: chain v residue 8 MET Chi-restraints excluded: chain v residue 31 LEU Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 90 GLU Chi-restraints excluded: chain v residue 91 GLN Chi-restraints excluded: chain v residue 96 LEU Chi-restraints excluded: chain v residue 97 LEU Chi-restraints excluded: chain v residue 125 SER Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 157 THR Chi-restraints excluded: chain v residue 190 VAL Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 46 VAL Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 88 LYS Chi-restraints excluded: chain m residue 91 SER Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain L residue 124 TYR Chi-restraints excluded: chain L residue 136 ARG Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain I residue 102 VAL Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 177 SER Chi-restraints excluded: chain I residue 180 ASP Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain I residue 209 THR Chi-restraints excluded: chain B residue 10 VAL Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 81 SER Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 127 ILE Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 141 VAL Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 191 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain B residue 232 ASN Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 97 LEU Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain A residue 10 VAL Chi-restraints excluded: chain A residue 31 LEU Chi-restraints excluded: chain A residue 37 SER Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 70 THR Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 90 GLU Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 182 THR Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain A residue 242 THR Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 83 THR Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 136 VAL Chi-restraints excluded: chain a residue 146 VAL Chi-restraints excluded: chain a residue 182 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 186 GLN Chi-restraints excluded: chain a residue 190 VAL Chi-restraints excluded: chain a residue 191 THR Chi-restraints excluded: chain a residue 192 ASP Chi-restraints excluded: chain a residue 219 VAL Chi-restraints excluded: chain a residue 240 GLU Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 23 SER Chi-restraints excluded: chain C residue 35 ASP Chi-restraints excluded: chain C residue 39 LEU Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 54 SER Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 110 ILE Chi-restraints excluded: chain C residue 117 VAL Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 126 SER Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 148 ARG Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 207 VAL Chi-restraints excluded: chain C residue 213 THR Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain c residue 45 LEU Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 90 GLU Chi-restraints excluded: chain c residue 91 GLN Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 146 VAL Chi-restraints excluded: chain c residue 165 THR Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 209 VAL Chi-restraints excluded: chain c residue 212 MET Chi-restraints excluded: chain D residue 23 SER Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 56 ASP Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 97 LEU Chi-restraints excluded: chain D residue 117 VAL Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 132 THR Chi-restraints excluded: chain D residue 174 VAL Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 THR Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain E residue 63 GLU Chi-restraints excluded: chain E residue 78 GLU Chi-restraints excluded: chain E residue 80 ARG Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 109 ASN Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 42 LEU Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 115 THR Chi-restraints excluded: chain F residue 122 VAL Chi-restraints excluded: chain F residue 137 LEU Chi-restraints excluded: chain F residue 153 ILE Chi-restraints excluded: chain F residue 168 VAL Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 197 THR Chi-restraints excluded: chain F residue 217 LEU Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 320 GLU Chi-restraints excluded: chain F residue 325 CYS Chi-restraints excluded: chain F residue 329 LEU Chi-restraints excluded: chain F residue 380 ASP Chi-restraints excluded: chain F residue 458 GLU Chi-restraints excluded: chain F residue 507 LEU Chi-restraints excluded: chain F residue 531 VAL Chi-restraints excluded: chain F residue 539 THR Chi-restraints excluded: chain F residue 555 GLU Chi-restraints excluded: chain F residue 621 VAL Chi-restraints excluded: chain F residue 651 SER Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 675 GLU Chi-restraints excluded: chain F residue 695 VAL Chi-restraints excluded: chain F residue 719 ARG Chi-restraints excluded: chain F residue 735 LEU Chi-restraints excluded: chain F residue 792 VAL Chi-restraints excluded: chain F residue 794 THR Chi-restraints excluded: chain G residue 81 SER Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 90 GLU Chi-restraints excluded: chain G residue 91 GLN Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain G residue 125 SER Chi-restraints excluded: chain G residue 132 THR Chi-restraints excluded: chain G residue 157 THR Chi-restraints excluded: chain G residue 183 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 91 SER Chi-restraints excluded: chain K residue 98 VAL Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 95 MET Chi-restraints excluded: chain N residue 124 TYR Chi-restraints excluded: chain N residue 159 ASP Chi-restraints excluded: chain N residue 201 THR Chi-restraints excluded: chain P residue 102 VAL Chi-restraints excluded: chain P residue 105 ILE Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 180 ASP Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain P residue 204 SER Chi-restraints excluded: chain P residue 209 THR Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 32 SER Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 64 ASP Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 84 LEU Chi-restraints excluded: chain Q residue 132 THR Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain Q residue 180 THR Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 210 SER Chi-restraints excluded: chain R residue 51 THR Chi-restraints excluded: chain R residue 66 ASP Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 183 VAL Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 70 THR Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 141 VAL Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 190 VAL Chi-restraints excluded: chain S residue 191 THR Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 212 MET Chi-restraints excluded: chain T residue 53 GLU Chi-restraints excluded: chain T residue 79 ASP Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 90 GLU Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 132 THR Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 146 VAL Chi-restraints excluded: chain T residue 179 THR Chi-restraints excluded: chain T residue 190 VAL Chi-restraints excluded: chain T residue 192 ASP Chi-restraints excluded: chain T residue 219 VAL Chi-restraints excluded: chain T residue 240 GLU Chi-restraints excluded: chain U residue 23 SER Chi-restraints excluded: chain U residue 41 LYS Chi-restraints excluded: chain U residue 70 THR Chi-restraints excluded: chain U residue 97 LEU Chi-restraints excluded: chain U residue 110 ILE Chi-restraints excluded: chain U residue 119 VAL Chi-restraints excluded: chain U residue 131 VAL Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 148 ARG Chi-restraints excluded: chain U residue 165 THR Chi-restraints excluded: chain U residue 174 VAL Chi-restraints excluded: chain U residue 196 ARG Chi-restraints excluded: chain U residue 213 THR Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 76 SER Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 84 LEU Chi-restraints excluded: chain W residue 97 LEU Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 209 VAL Chi-restraints excluded: chain W residue 238 VAL Chi-restraints excluded: chain X residue 31 LEU Chi-restraints excluded: chain X residue 51 THR Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 117 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 132 THR Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain Y residue 7 LYS Chi-restraints excluded: chain Y residue 12 MET Chi-restraints excluded: chain Y residue 47 THR Chi-restraints excluded: chain Y residue 48 LEU Chi-restraints excluded: chain Y residue 50 VAL Chi-restraints excluded: chain Y residue 63 GLU Chi-restraints excluded: chain Y residue 78 GLU Chi-restraints excluded: chain Y residue 84 VAL Chi-restraints excluded: chain Y residue 88 LYS Chi-restraints excluded: chain Y residue 108 VAL Chi-restraints excluded: chain Y residue 109 ASN Chi-restraints excluded: chain Z residue 10 THR Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 30 ILE Chi-restraints excluded: chain Z residue 40 ASP Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 88 THR Chi-restraints excluded: chain Z residue 122 VAL Chi-restraints excluded: chain Z residue 153 ILE Chi-restraints excluded: chain Z residue 168 VAL Chi-restraints excluded: chain Z residue 215 THR Chi-restraints excluded: chain Z residue 261 ASP Chi-restraints excluded: chain Z residue 325 CYS Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain Z residue 378 MET Chi-restraints excluded: chain Z residue 397 ASN Chi-restraints excluded: chain Z residue 426 TYR Chi-restraints excluded: chain Z residue 458 GLU Chi-restraints excluded: chain Z residue 469 GLU Chi-restraints excluded: chain Z residue 507 LEU Chi-restraints excluded: chain Z residue 511 ILE Chi-restraints excluded: chain Z residue 535 VAL Chi-restraints excluded: chain Z residue 555 GLU Chi-restraints excluded: chain Z residue 596 GLU Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 628 VAL Chi-restraints excluded: chain Z residue 646 VAL Chi-restraints excluded: chain Z residue 651 SER Chi-restraints excluded: chain Z residue 675 GLU Chi-restraints excluded: chain Z residue 685 LEU Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 770 LEU Chi-restraints excluded: chain d residue 81 SER Chi-restraints excluded: chain d residue 90 GLU Chi-restraints excluded: chain d residue 96 LEU Chi-restraints excluded: chain d residue 101 ASN Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 135 GLU Chi-restraints excluded: chain d residue 157 THR Chi-restraints excluded: chain d residue 183 VAL Chi-restraints excluded: chain d residue 190 VAL Chi-restraints excluded: chain e residue 20 VAL Chi-restraints excluded: chain e residue 46 VAL Chi-restraints excluded: chain e residue 47 THR Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 74 THR Chi-restraints excluded: chain e residue 78 GLU Chi-restraints excluded: chain e residue 85 THR Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 98 VAL Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain f residue 95 MET Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 142 GLU Chi-restraints excluded: chain f residue 159 ASP Chi-restraints excluded: chain f residue 201 THR Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 105 ILE Chi-restraints excluded: chain h residue 148 LEU Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 177 SER Chi-restraints excluded: chain h residue 180 ASP Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain i residue 10 VAL Chi-restraints excluded: chain i residue 15 THR Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 64 ASP Chi-restraints excluded: chain i residue 70 THR Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 87 MET Chi-restraints excluded: chain i residue 126 SER Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain i residue 136 VAL Chi-restraints excluded: chain i residue 146 VAL Chi-restraints excluded: chain i residue 151 MET Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 202 LYS Chi-restraints excluded: chain i residue 232 ASN Chi-restraints excluded: chain j residue 3 VAL Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 51 THR Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 244 THR Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 37 SER Chi-restraints excluded: chain k residue 53 GLU Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 70 THR Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 190 VAL Chi-restraints excluded: chain k residue 191 THR Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 242 THR Chi-restraints excluded: chain l residue 53 GLU Chi-restraints excluded: chain l residue 79 ASP Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 90 GLU Chi-restraints excluded: chain l residue 96 LEU Chi-restraints excluded: chain l residue 97 LEU Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 136 VAL Chi-restraints excluded: chain l residue 146 VAL Chi-restraints excluded: chain l residue 165 THR Chi-restraints excluded: chain l residue 180 THR Chi-restraints excluded: chain l residue 185 PHE Chi-restraints excluded: chain l residue 190 VAL Chi-restraints excluded: chain l residue 191 THR Chi-restraints excluded: chain l residue 219 VAL Chi-restraints excluded: chain n residue 49 GLU Chi-restraints excluded: chain n residue 54 SER Chi-restraints excluded: chain n residue 64 ASP Chi-restraints excluded: chain n residue 70 THR Chi-restraints excluded: chain n residue 75 LYS Chi-restraints excluded: chain n residue 97 LEU Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 131 VAL Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 148 ARG Chi-restraints excluded: chain n residue 165 THR Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain n residue 198 VAL Chi-restraints excluded: chain n residue 206 THR Chi-restraints excluded: chain n residue 213 THR Chi-restraints excluded: chain n residue 219 VAL Chi-restraints excluded: chain o residue 39 LEU Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 84 LEU Chi-restraints excluded: chain o residue 97 LEU Chi-restraints excluded: chain o residue 101 ASN Chi-restraints excluded: chain o residue 132 THR Chi-restraints excluded: chain o residue 165 THR Chi-restraints excluded: chain o residue 167 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 940 optimal weight: 0.4980 chunk 109 optimal weight: 0.9990 chunk 555 optimal weight: 1.9990 chunk 712 optimal weight: 0.0980 chunk 551 optimal weight: 30.0000 chunk 820 optimal weight: 0.8980 chunk 544 optimal weight: 4.9990 chunk 971 optimal weight: 0.8980 chunk 608 optimal weight: 0.0000 chunk 592 optimal weight: 8.9990 chunk 448 optimal weight: 9.9990 overall best weight: 0.4784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 235 ASN J 372 ASN v 101 ASN B 29 ASN b 29 ASN b 101 ASN ** b 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 217 ASN a 101 ASN c 74 GLN D 91 GLN F 372 ASN P 187 ASN P 217 GLN R 29 ASN R 101 ASN ** R 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 91 GLN ** W 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 372 ASN Z 536 GLN h 217 GLN i 29 ASN j 29 ASN j 101 ASN ** j 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 101 ASN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8463 moved from start: 0.1239 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 78954 Z= 0.167 Angle : 0.588 12.765 107580 Z= 0.302 Chirality : 0.045 0.237 12384 Planarity : 0.004 0.060 13893 Dihedral : 6.600 59.900 11150 Min Nonbonded Distance : 2.362 Molprobity Statistics. All-atom Clashscore : 7.66 Ramachandran Plot: Outliers : 0.43 % Allowed : 6.90 % Favored : 92.67 % Rotamer: Outliers : 5.99 % Allowed : 29.92 % Favored : 64.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 0.63 % 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: -1.43 (0.08), residues: 10164 helix: 0.80 (0.18), residues: 873 sheet: -0.42 (0.08), residues: 4017 loop : -1.69 (0.08), residues: 5274 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP M 89 HIS 0.003 0.000 HIS J 9 PHE 0.013 0.001 PHE Z 817 TYR 0.014 0.001 TYR K 77 ARG 0.012 0.000 ARG C 121 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1246 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 500 poor density : 746 time to evaluate : 6.880 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: V 38 ARG cc_start: 0.9391 (OUTLIER) cc_final: 0.8834 (ttt-90) REVERT: V 63 GLU cc_start: 0.7775 (mp0) cc_final: 0.7548 (mp0) REVERT: M 88 LYS cc_start: 0.8841 (OUTLIER) cc_final: 0.8188 (mmmm) REVERT: J 287 MET cc_start: 0.8754 (OUTLIER) cc_final: 0.8531 (mtm) REVERT: J 537 SER cc_start: 0.8764 (p) cc_final: 0.8520 (t) REVERT: J 675 GLU cc_start: 0.8597 (OUTLIER) cc_final: 0.7900 (mm-30) REVERT: J 726 TYR cc_start: 0.8001 (t80) cc_final: 0.7766 (t80) REVERT: v 84 LEU cc_start: 0.9418 (OUTLIER) cc_final: 0.9189 (pp) REVERT: v 96 LEU cc_start: 0.9323 (OUTLIER) cc_final: 0.8927 (tt) REVERT: L 124 TYR cc_start: 0.8630 (OUTLIER) cc_final: 0.8092 (m-80) REVERT: L 136 ARG cc_start: 0.8573 (OUTLIER) cc_final: 0.8338 (mtt-85) REVERT: H 844 ASP cc_start: 0.8512 (m-30) cc_final: 0.8199 (m-30) REVERT: B 202 LYS cc_start: 0.6054 (OUTLIER) cc_final: 0.5431 (tptt) REVERT: b 57 ASP cc_start: 0.8354 (t70) cc_final: 0.7939 (t0) REVERT: a 57 ASP cc_start: 0.8401 (t0) cc_final: 0.8036 (t0) REVERT: a 96 LEU cc_start: 0.8957 (OUTLIER) cc_final: 0.8687 (tt) REVERT: a 185 PHE cc_start: 0.4045 (OUTLIER) cc_final: 0.3495 (t80) REVERT: a 240 GLU cc_start: 0.0706 (OUTLIER) cc_final: 0.0362 (mm-30) REVERT: C 20 TYR cc_start: 0.8552 (t80) cc_final: 0.8220 (t80) REVERT: C 79 ASP cc_start: 0.8119 (m-30) cc_final: 0.7614 (p0) REVERT: C 148 ARG cc_start: 0.8422 (OUTLIER) cc_final: 0.7663 (tpp80) REVERT: c 84 LEU cc_start: 0.7823 (OUTLIER) cc_final: 0.7508 (pt) REVERT: c 90 GLU cc_start: 0.8520 (OUTLIER) cc_final: 0.8229 (pp20) REVERT: c 91 GLN cc_start: 0.8638 (OUTLIER) cc_final: 0.8057 (pm20) REVERT: c 110 ILE cc_start: 0.9470 (mt) cc_final: 0.9238 (pp) REVERT: c 212 MET cc_start: 0.2294 (OUTLIER) cc_final: 0.1820 (tpt) REVERT: E 24 ARG cc_start: 0.8530 (ttm-80) cc_final: 0.8276 (ttm110) REVERT: E 78 GLU cc_start: 0.8769 (OUTLIER) cc_final: 0.8319 (mm-30) REVERT: F 134 GLU cc_start: 0.7126 (tm-30) cc_final: 0.6695 (tm-30) REVERT: F 137 LEU cc_start: 0.8765 (OUTLIER) cc_final: 0.8559 (mp) REVERT: F 329 LEU cc_start: 0.9250 (OUTLIER) cc_final: 0.8939 (mt) REVERT: F 507 LEU cc_start: 0.7843 (OUTLIER) cc_final: 0.7379 (mt) REVERT: F 770 LEU cc_start: 0.8207 (OUTLIER) cc_final: 0.7901 (tt) REVERT: K 1 MET cc_start: 0.6239 (mmm) cc_final: 0.5876 (tmm) REVERT: O 848 PHE cc_start: 0.8417 (m-80) cc_final: 0.8124 (m-10) REVERT: Q 31 LEU cc_start: 0.8628 (OUTLIER) cc_final: 0.8354 (mm) REVERT: Q 64 ASP cc_start: 0.7694 (OUTLIER) cc_final: 0.7442 (p0) REVERT: S 111 ARG cc_start: 0.8918 (mtp180) cc_final: 0.8710 (mtp180) REVERT: T 90 GLU cc_start: 0.8231 (OUTLIER) cc_final: 0.7896 (pt0) REVERT: T 240 GLU cc_start: 0.0903 (OUTLIER) cc_final: 0.0532 (mm-30) REVERT: U 20 TYR cc_start: 0.8510 (t80) cc_final: 0.8254 (t80) REVERT: U 196 ARG cc_start: 0.2442 (OUTLIER) cc_final: 0.1849 (ptm160) REVERT: W 84 LEU cc_start: 0.8228 (OUTLIER) cc_final: 0.7974 (pp) REVERT: W 102 GLU cc_start: 0.8411 (pp20) cc_final: 0.8135 (pp20) REVERT: W 212 MET cc_start: 0.2673 (tpp) cc_final: 0.2427 (tpt) REVERT: Y 7 LYS cc_start: 0.9092 (OUTLIER) cc_final: 0.8771 (mtmm) REVERT: Y 88 LYS cc_start: 0.8800 (OUTLIER) cc_final: 0.8288 (mmmm) REVERT: Z 187 ASP cc_start: 0.8783 (OUTLIER) cc_final: 0.8475 (m-30) REVERT: Z 675 GLU cc_start: 0.8681 (OUTLIER) cc_final: 0.7797 (mm-30) REVERT: d 96 LEU cc_start: 0.9221 (OUTLIER) cc_final: 0.8800 (tp) REVERT: d 101 ASN cc_start: 0.9075 (OUTLIER) cc_final: 0.8763 (m-40) REVERT: e 78 GLU cc_start: 0.8832 (OUTLIER) cc_final: 0.8430 (mt-10) REVERT: f 95 MET cc_start: 0.8933 (OUTLIER) cc_final: 0.8469 (mmp) REVERT: g 844 ASP cc_start: 0.8613 (m-30) cc_final: 0.8312 (m-30) REVERT: i 64 ASP cc_start: 0.7690 (OUTLIER) cc_final: 0.7132 (p0) REVERT: i 90 GLU cc_start: 0.8216 (tm-30) cc_final: 0.7968 (tm-30) REVERT: i 202 LYS cc_start: 0.5148 (OUTLIER) cc_final: 0.4044 (ptpp) REVERT: l 53 GLU cc_start: 0.8499 (OUTLIER) cc_final: 0.8291 (pt0) REVERT: l 57 ASP cc_start: 0.8422 (t0) cc_final: 0.7955 (t0) REVERT: l 185 PHE cc_start: 0.2892 (OUTLIER) cc_final: 0.2329 (t80) REVERT: l 191 THR cc_start: 0.2771 (OUTLIER) cc_final: 0.2277 (m) REVERT: o 84 LEU cc_start: 0.7984 (OUTLIER) cc_final: 0.7742 (pp) outliers start: 500 outliers final: 310 residues processed: 1146 average time/residue: 1.4795 time to fit residues: 2312.7429 Evaluate side-chains 1063 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 352 poor density : 711 time to evaluate : 6.580 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 23 SER Chi-restraints excluded: chain V residue 38 ARG Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 119 VAL Chi-restraints excluded: chain V residue 127 ILE Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 109 ASN Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 167 VAL Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 179 ILE Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 257 SER Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 287 MET Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 397 ASN Chi-restraints excluded: chain J residue 469 GLU Chi-restraints excluded: chain J residue 507 LEU Chi-restraints excluded: chain J residue 531 VAL Chi-restraints excluded: chain J residue 555 GLU Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 675 GLU Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 794 THR Chi-restraints excluded: chain v residue 8 MET Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 90 GLU Chi-restraints excluded: chain v residue 91 GLN Chi-restraints excluded: chain v residue 96 LEU Chi-restraints excluded: chain v residue 97 LEU Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 157 THR Chi-restraints excluded: chain v residue 190 VAL Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 46 VAL Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 88 LYS Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain L residue 124 TYR Chi-restraints excluded: chain L residue 136 ARG Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain I residue 102 VAL Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 177 SER Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 204 SER Chi-restraints excluded: chain I residue 209 THR Chi-restraints excluded: chain B residue 10 VAL Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 81 SER Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 141 VAL Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain b residue 84 LEU Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain A residue 10 VAL Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 191 THR Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 83 THR Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 96 LEU Chi-restraints excluded: chain a residue 97 LEU Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 136 VAL Chi-restraints excluded: chain a residue 182 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 186 GLN Chi-restraints excluded: chain a residue 191 THR Chi-restraints excluded: chain a residue 240 GLU Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 39 LEU Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 46 THR Chi-restraints excluded: chain C residue 54 SER Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 110 ILE Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 148 ARG Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 213 THR Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain c residue 45 LEU Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 90 GLU Chi-restraints excluded: chain c residue 91 GLN Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 132 THR Chi-restraints excluded: chain c residue 165 THR Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 209 VAL Chi-restraints excluded: chain c residue 212 MET Chi-restraints excluded: chain D residue 23 SER Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 56 ASP Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 117 VAL Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 THR Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain E residue 78 GLU Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 109 ASN Chi-restraints excluded: chain F residue 42 LEU Chi-restraints excluded: chain F residue 76 THR Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 97 ASP Chi-restraints excluded: chain F residue 122 VAL Chi-restraints excluded: chain F residue 137 LEU Chi-restraints excluded: chain F residue 153 ILE Chi-restraints excluded: chain F residue 168 VAL Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 325 CYS Chi-restraints excluded: chain F residue 329 LEU Chi-restraints excluded: chain F residue 507 LEU Chi-restraints excluded: chain F residue 539 THR Chi-restraints excluded: chain F residue 555 GLU Chi-restraints excluded: chain F residue 651 SER Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 675 GLU Chi-restraints excluded: chain F residue 695 VAL Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 792 VAL Chi-restraints excluded: chain F residue 794 THR Chi-restraints excluded: chain G residue 68 THR Chi-restraints excluded: chain G residue 81 SER Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 90 GLU Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain G residue 132 THR Chi-restraints excluded: chain G residue 157 THR Chi-restraints excluded: chain G residue 183 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 91 SER Chi-restraints excluded: chain K residue 98 VAL Chi-restraints excluded: chain N residue 30 GLU Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 124 TYR Chi-restraints excluded: chain N residue 159 ASP Chi-restraints excluded: chain N residue 201 THR Chi-restraints excluded: chain P residue 102 VAL Chi-restraints excluded: chain P residue 105 ILE Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 31 LEU Chi-restraints excluded: chain Q residue 32 SER Chi-restraints excluded: chain Q residue 64 ASP Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 84 LEU Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain R residue 51 THR Chi-restraints excluded: chain R residue 66 ASP Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 141 VAL Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 190 VAL Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 212 MET Chi-restraints excluded: chain S residue 242 THR Chi-restraints excluded: chain T residue 79 ASP Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 90 GLU Chi-restraints excluded: chain T residue 97 LEU Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 179 THR Chi-restraints excluded: chain T residue 190 VAL Chi-restraints excluded: chain T residue 191 THR Chi-restraints excluded: chain T residue 192 ASP Chi-restraints excluded: chain T residue 240 GLU Chi-restraints excluded: chain U residue 70 THR Chi-restraints excluded: chain U residue 110 ILE Chi-restraints excluded: chain U residue 119 VAL Chi-restraints excluded: chain U residue 131 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 148 ARG Chi-restraints excluded: chain U residue 196 ARG Chi-restraints excluded: chain U residue 213 THR Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 76 SER Chi-restraints excluded: chain W residue 84 LEU Chi-restraints excluded: chain W residue 97 LEU Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain X residue 51 THR Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 97 LEU Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 131 VAL Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain Y residue 7 LYS Chi-restraints excluded: chain Y residue 47 THR Chi-restraints excluded: chain Y residue 63 GLU Chi-restraints excluded: chain Y residue 88 LYS Chi-restraints excluded: chain Y residue 109 ASN Chi-restraints excluded: chain Z residue 10 THR Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 40 ASP Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 122 VAL Chi-restraints excluded: chain Z residue 153 ILE Chi-restraints excluded: chain Z residue 168 VAL Chi-restraints excluded: chain Z residue 187 ASP Chi-restraints excluded: chain Z residue 215 THR Chi-restraints excluded: chain Z residue 245 VAL Chi-restraints excluded: chain Z residue 261 ASP Chi-restraints excluded: chain Z residue 325 CYS Chi-restraints excluded: chain Z residue 357 LEU Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain Z residue 397 ASN Chi-restraints excluded: chain Z residue 469 GLU Chi-restraints excluded: chain Z residue 555 GLU Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 651 SER Chi-restraints excluded: chain Z residue 675 GLU Chi-restraints excluded: chain Z residue 685 LEU Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain d residue 81 SER Chi-restraints excluded: chain d residue 90 GLU Chi-restraints excluded: chain d residue 96 LEU Chi-restraints excluded: chain d residue 101 ASN Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 135 GLU Chi-restraints excluded: chain d residue 157 THR Chi-restraints excluded: chain d residue 183 VAL Chi-restraints excluded: chain d residue 190 VAL Chi-restraints excluded: chain e residue 46 VAL Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 78 GLU Chi-restraints excluded: chain e residue 85 THR Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 98 VAL Chi-restraints excluded: chain f residue 95 MET Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 142 GLU Chi-restraints excluded: chain f residue 159 ASP Chi-restraints excluded: chain f residue 201 THR Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 105 ILE Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain i residue 10 VAL Chi-restraints excluded: chain i residue 15 THR Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 64 ASP Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 87 MET Chi-restraints excluded: chain i residue 126 SER Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain i residue 136 VAL Chi-restraints excluded: chain i residue 146 VAL Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 202 LYS Chi-restraints excluded: chain j residue 3 VAL Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 244 THR Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 37 SER Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 190 VAL Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 242 THR Chi-restraints excluded: chain l residue 53 GLU Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 90 GLU Chi-restraints excluded: chain l residue 96 LEU Chi-restraints excluded: chain l residue 97 LEU Chi-restraints excluded: chain l residue 136 VAL Chi-restraints excluded: chain l residue 146 VAL Chi-restraints excluded: chain l residue 165 THR Chi-restraints excluded: chain l residue 179 THR Chi-restraints excluded: chain l residue 180 THR Chi-restraints excluded: chain l residue 185 PHE Chi-restraints excluded: chain l residue 190 VAL Chi-restraints excluded: chain l residue 191 THR Chi-restraints excluded: chain l residue 219 VAL Chi-restraints excluded: chain n residue 49 GLU Chi-restraints excluded: chain n residue 54 SER Chi-restraints excluded: chain n residue 64 ASP Chi-restraints excluded: chain n residue 70 THR Chi-restraints excluded: chain n residue 97 LEU Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 131 VAL Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain n residue 198 VAL Chi-restraints excluded: chain n residue 206 THR Chi-restraints excluded: chain n residue 213 THR Chi-restraints excluded: chain n residue 219 VAL Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 84 LEU Chi-restraints excluded: chain o residue 97 LEU Chi-restraints excluded: chain o residue 101 ASN Chi-restraints excluded: chain o residue 132 THR Chi-restraints excluded: chain o residue 165 THR Chi-restraints excluded: chain o residue 167 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 601 optimal weight: 5.9990 chunk 387 optimal weight: 5.9990 chunk 580 optimal weight: 0.5980 chunk 292 optimal weight: 9.9990 chunk 190 optimal weight: 4.9990 chunk 188 optimal weight: 4.9990 chunk 617 optimal weight: 0.8980 chunk 661 optimal weight: 6.9990 chunk 480 optimal weight: 5.9990 chunk 90 optimal weight: 0.5980 chunk 763 optimal weight: 3.9990 overall best weight: 2.2184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 235 ASN J 372 ASN J 734 HIS B 29 ASN b 29 ASN b 101 ASN ** b 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 217 ASN a 101 ASN c 74 GLN D 91 GLN F 372 ASN F 734 HIS P 187 ASN P 217 GLN R 29 ASN R 101 ASN ** R 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 91 GLN ** W 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 536 GLN h 217 GLN i 29 ASN j 29 ASN j 101 ASN ** j 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 101 ASN ** o 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8512 moved from start: 0.1277 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.073 78954 Z= 0.313 Angle : 0.634 11.757 107580 Z= 0.325 Chirality : 0.047 0.264 12384 Planarity : 0.005 0.068 13893 Dihedral : 6.539 59.609 11108 Min Nonbonded Distance : 2.337 Molprobity Statistics. All-atom Clashscore : 7.99 Ramachandran Plot: Outliers : 0.43 % Allowed : 7.65 % Favored : 91.91 % Rotamer: Outliers : 6.18 % Allowed : 29.81 % Favored : 64.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 0.63 % 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: -1.51 (0.08), residues: 10164 helix: 0.67 (0.18), residues: 873 sheet: -0.45 (0.08), residues: 3975 loop : -1.75 (0.08), residues: 5316 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP m 89 HIS 0.004 0.001 HIS F 604 PHE 0.014 0.001 PHE I 176 TYR 0.016 0.001 TYR F 426 ARG 0.013 0.000 ARG C 121 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1237 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 516 poor density : 721 time to evaluate : 6.718 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: V 38 ARG cc_start: 0.9410 (OUTLIER) cc_final: 0.8787 (ttt-90) REVERT: V 63 GLU cc_start: 0.7843 (mp0) cc_final: 0.7620 (mp0) REVERT: M 88 LYS cc_start: 0.8920 (OUTLIER) cc_final: 0.8294 (mmmm) REVERT: J 287 MET cc_start: 0.8811 (mtp) cc_final: 0.8555 (mtm) REVERT: J 537 SER cc_start: 0.8782 (p) cc_final: 0.8515 (t) REVERT: J 675 GLU cc_start: 0.8616 (OUTLIER) cc_final: 0.7877 (mm-30) REVERT: J 726 TYR cc_start: 0.7984 (t80) cc_final: 0.7738 (t80) REVERT: v 84 LEU cc_start: 0.9425 (OUTLIER) cc_final: 0.9216 (pp) REVERT: v 96 LEU cc_start: 0.9338 (OUTLIER) cc_final: 0.9085 (tp) REVERT: L 124 TYR cc_start: 0.8684 (OUTLIER) cc_final: 0.8127 (m-80) REVERT: L 136 ARG cc_start: 0.8529 (OUTLIER) cc_final: 0.8307 (mtt-85) REVERT: H 844 ASP cc_start: 0.8561 (m-30) cc_final: 0.8259 (m-30) REVERT: B 202 LYS cc_start: 0.5900 (OUTLIER) cc_final: 0.5345 (tptt) REVERT: b 57 ASP cc_start: 0.8443 (t70) cc_final: 0.8038 (t0) REVERT: a 57 ASP cc_start: 0.8474 (t0) cc_final: 0.8152 (t0) REVERT: a 185 PHE cc_start: 0.4079 (OUTLIER) cc_final: 0.3556 (t80) REVERT: a 191 THR cc_start: 0.1183 (OUTLIER) cc_final: 0.0956 (m) REVERT: a 240 GLU cc_start: 0.0720 (OUTLIER) cc_final: 0.0372 (mm-30) REVERT: C 20 TYR cc_start: 0.8657 (t80) cc_final: 0.8409 (t80) REVERT: C 35 ASP cc_start: 0.7975 (OUTLIER) cc_final: 0.7484 (t0) REVERT: C 148 ARG cc_start: 0.8442 (OUTLIER) cc_final: 0.7828 (tpt90) REVERT: C 156 SER cc_start: 0.3947 (OUTLIER) cc_final: 0.3265 (t) REVERT: c 84 LEU cc_start: 0.7878 (OUTLIER) cc_final: 0.7545 (pt) REVERT: c 90 GLU cc_start: 0.8613 (OUTLIER) cc_final: 0.8282 (pp20) REVERT: c 91 GLN cc_start: 0.8735 (OUTLIER) cc_final: 0.8084 (pm20) REVERT: c 110 ILE cc_start: 0.9470 (mt) cc_final: 0.9225 (pp) REVERT: c 212 MET cc_start: 0.2135 (OUTLIER) cc_final: 0.1686 (tpt) REVERT: E 24 ARG cc_start: 0.8575 (ttm-80) cc_final: 0.8255 (ttm110) REVERT: E 78 GLU cc_start: 0.8774 (OUTLIER) cc_final: 0.8298 (mm-30) REVERT: F 134 GLU cc_start: 0.7218 (tm-30) cc_final: 0.6778 (tm-30) REVERT: F 329 LEU cc_start: 0.9316 (OUTLIER) cc_final: 0.9001 (mt) REVERT: F 507 LEU cc_start: 0.7858 (OUTLIER) cc_final: 0.7348 (mt) REVERT: K 1 MET cc_start: 0.6201 (mmm) cc_final: 0.5867 (tmm) REVERT: N 95 MET cc_start: 0.8965 (OUTLIER) cc_final: 0.8441 (mmt) REVERT: O 848 PHE cc_start: 0.8573 (m-80) cc_final: 0.8344 (m-10) REVERT: Q 64 ASP cc_start: 0.7824 (OUTLIER) cc_final: 0.7624 (p0) REVERT: T 240 GLU cc_start: 0.0673 (OUTLIER) cc_final: 0.0363 (mm-30) REVERT: U 20 TYR cc_start: 0.8593 (t80) cc_final: 0.8382 (t80) REVERT: U 196 ARG cc_start: 0.2465 (OUTLIER) cc_final: 0.1929 (ptm160) REVERT: W 84 LEU cc_start: 0.8337 (OUTLIER) cc_final: 0.8034 (pp) REVERT: W 102 GLU cc_start: 0.8411 (pp20) cc_final: 0.8109 (pp20) REVERT: Y 7 LYS cc_start: 0.9143 (OUTLIER) cc_final: 0.8625 (mtmm) REVERT: Y 48 LEU cc_start: 0.8809 (OUTLIER) cc_final: 0.8594 (mm) REVERT: Y 78 GLU cc_start: 0.8802 (OUTLIER) cc_final: 0.8107 (mm-30) REVERT: Y 88 LYS cc_start: 0.8870 (OUTLIER) cc_final: 0.8467 (mmmm) REVERT: Z 458 GLU cc_start: 0.8792 (OUTLIER) cc_final: 0.7830 (mp0) REVERT: Z 675 GLU cc_start: 0.8664 (OUTLIER) cc_final: 0.7757 (mm-30) REVERT: d 96 LEU cc_start: 0.9281 (OUTLIER) cc_final: 0.8865 (tp) REVERT: d 101 ASN cc_start: 0.9100 (OUTLIER) cc_final: 0.8785 (m-40) REVERT: f 95 MET cc_start: 0.8985 (OUTLIER) cc_final: 0.8605 (mmp) REVERT: g 844 ASP cc_start: 0.8712 (m-30) cc_final: 0.8354 (m-30) REVERT: h 185 GLN cc_start: 0.8631 (OUTLIER) cc_final: 0.8056 (tt0) REVERT: i 64 ASP cc_start: 0.7764 (OUTLIER) cc_final: 0.7215 (p0) REVERT: i 202 LYS cc_start: 0.5222 (OUTLIER) cc_final: 0.4196 (ptpp) REVERT: l 185 PHE cc_start: 0.2892 (OUTLIER) cc_final: 0.2309 (t80) REVERT: l 191 THR cc_start: 0.3190 (OUTLIER) cc_final: 0.2681 (m) REVERT: n 148 ARG cc_start: 0.8545 (OUTLIER) cc_final: 0.7560 (tpp80) REVERT: o 84 LEU cc_start: 0.8015 (OUTLIER) cc_final: 0.7759 (pp) outliers start: 516 outliers final: 370 residues processed: 1149 average time/residue: 1.4292 time to fit residues: 2239.9511 Evaluate side-chains 1116 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 412 poor density : 704 time to evaluate : 6.649 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 23 SER Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain V residue 38 ARG Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 119 VAL Chi-restraints excluded: chain V residue 127 ILE Chi-restraints excluded: chain V residue 132 THR Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 49 SER Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 167 VAL Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 257 SER Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 397 ASN Chi-restraints excluded: chain J residue 469 GLU Chi-restraints excluded: chain J residue 507 LEU Chi-restraints excluded: chain J residue 531 VAL Chi-restraints excluded: chain J residue 540 ASP Chi-restraints excluded: chain J residue 555 GLU Chi-restraints excluded: chain J residue 596 GLU Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 650 VAL Chi-restraints excluded: chain J residue 675 GLU Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 735 LEU Chi-restraints excluded: chain J residue 794 THR Chi-restraints excluded: chain v residue 8 MET Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 90 GLU Chi-restraints excluded: chain v residue 91 GLN Chi-restraints excluded: chain v residue 96 LEU Chi-restraints excluded: chain v residue 97 LEU Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 157 THR Chi-restraints excluded: chain v residue 190 VAL Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 46 VAL Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain L residue 124 TYR Chi-restraints excluded: chain L residue 136 ARG Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain I residue 102 VAL Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 177 SER Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 204 SER Chi-restraints excluded: chain I residue 209 THR Chi-restraints excluded: chain B residue 10 VAL Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 81 SER Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 127 ILE Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 141 VAL Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 117 VAL Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 135 GLU Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain A residue 10 VAL Chi-restraints excluded: chain A residue 37 SER Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 141 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 174 VAL Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 191 THR Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain A residue 242 THR Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 83 THR Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 136 VAL Chi-restraints excluded: chain a residue 182 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 186 GLN Chi-restraints excluded: chain a residue 190 VAL Chi-restraints excluded: chain a residue 191 THR Chi-restraints excluded: chain a residue 219 VAL Chi-restraints excluded: chain a residue 240 GLU Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 35 ASP Chi-restraints excluded: chain C residue 39 LEU Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 46 THR Chi-restraints excluded: chain C residue 54 SER Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 110 ILE Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 126 SER Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 148 ARG Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 213 THR Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain c residue 45 LEU Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 90 GLU Chi-restraints excluded: chain c residue 91 GLN Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 116 THR Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 132 THR Chi-restraints excluded: chain c residue 146 VAL Chi-restraints excluded: chain c residue 165 THR Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 209 VAL Chi-restraints excluded: chain c residue 212 MET Chi-restraints excluded: chain D residue 23 SER Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 56 ASP Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 97 LEU Chi-restraints excluded: chain D residue 117 VAL Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 THR Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain E residue 63 GLU Chi-restraints excluded: chain E residue 78 GLU Chi-restraints excluded: chain E residue 80 ARG Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 109 ASN Chi-restraints excluded: chain F residue 42 LEU Chi-restraints excluded: chain F residue 76 THR Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 122 VAL Chi-restraints excluded: chain F residue 153 ILE Chi-restraints excluded: chain F residue 168 VAL Chi-restraints excluded: chain F residue 185 THR Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 325 CYS Chi-restraints excluded: chain F residue 329 LEU Chi-restraints excluded: chain F residue 507 LEU Chi-restraints excluded: chain F residue 516 SER Chi-restraints excluded: chain F residue 529 ASN Chi-restraints excluded: chain F residue 539 THR Chi-restraints excluded: chain F residue 555 GLU Chi-restraints excluded: chain F residue 621 VAL Chi-restraints excluded: chain F residue 651 SER Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 675 GLU Chi-restraints excluded: chain F residue 695 VAL Chi-restraints excluded: chain F residue 732 THR Chi-restraints excluded: chain F residue 735 LEU Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 792 VAL Chi-restraints excluded: chain F residue 794 THR Chi-restraints excluded: chain G residue 68 THR Chi-restraints excluded: chain G residue 81 SER Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 90 GLU Chi-restraints excluded: chain G residue 91 GLN Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain G residue 132 THR Chi-restraints excluded: chain G residue 157 THR Chi-restraints excluded: chain G residue 183 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 91 SER Chi-restraints excluded: chain K residue 98 VAL Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 95 MET Chi-restraints excluded: chain N residue 124 TYR Chi-restraints excluded: chain N residue 159 ASP Chi-restraints excluded: chain N residue 201 THR Chi-restraints excluded: chain P residue 102 VAL Chi-restraints excluded: chain P residue 105 ILE Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 187 ASN Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain P residue 209 THR Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 32 SER Chi-restraints excluded: chain Q residue 64 ASP Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 81 SER Chi-restraints excluded: chain Q residue 84 LEU Chi-restraints excluded: chain Q residue 132 THR Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain R residue 51 THR Chi-restraints excluded: chain R residue 66 ASP Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 146 VAL Chi-restraints excluded: chain R residue 183 VAL Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 141 VAL Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 190 VAL Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 212 MET Chi-restraints excluded: chain S residue 242 THR Chi-restraints excluded: chain T residue 79 ASP Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 90 GLU Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 179 THR Chi-restraints excluded: chain T residue 190 VAL Chi-restraints excluded: chain T residue 191 THR Chi-restraints excluded: chain T residue 219 VAL Chi-restraints excluded: chain T residue 240 GLU Chi-restraints excluded: chain U residue 70 THR Chi-restraints excluded: chain U residue 97 LEU Chi-restraints excluded: chain U residue 110 ILE Chi-restraints excluded: chain U residue 119 VAL Chi-restraints excluded: chain U residue 131 VAL Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 148 ARG Chi-restraints excluded: chain U residue 174 VAL Chi-restraints excluded: chain U residue 191 THR Chi-restraints excluded: chain U residue 196 ARG Chi-restraints excluded: chain U residue 213 THR Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 76 SER Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 84 LEU Chi-restraints excluded: chain W residue 97 LEU Chi-restraints excluded: chain W residue 101 ASN Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 238 VAL Chi-restraints excluded: chain X residue 51 THR Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 97 LEU Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 127 ILE Chi-restraints excluded: chain X residue 132 THR Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain Y residue 7 LYS Chi-restraints excluded: chain Y residue 47 THR Chi-restraints excluded: chain Y residue 48 LEU Chi-restraints excluded: chain Y residue 50 VAL Chi-restraints excluded: chain Y residue 63 GLU Chi-restraints excluded: chain Y residue 78 GLU Chi-restraints excluded: chain Y residue 84 VAL Chi-restraints excluded: chain Y residue 88 LYS Chi-restraints excluded: chain Y residue 108 VAL Chi-restraints excluded: chain Y residue 109 ASN Chi-restraints excluded: chain Z residue 10 THR Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 40 ASP Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 88 THR Chi-restraints excluded: chain Z residue 122 VAL Chi-restraints excluded: chain Z residue 153 ILE Chi-restraints excluded: chain Z residue 168 VAL Chi-restraints excluded: chain Z residue 215 THR Chi-restraints excluded: chain Z residue 261 ASP Chi-restraints excluded: chain Z residue 325 CYS Chi-restraints excluded: chain Z residue 357 LEU Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain Z residue 397 ASN Chi-restraints excluded: chain Z residue 458 GLU Chi-restraints excluded: chain Z residue 469 GLU Chi-restraints excluded: chain Z residue 555 GLU Chi-restraints excluded: chain Z residue 596 GLU Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 651 SER Chi-restraints excluded: chain Z residue 675 GLU Chi-restraints excluded: chain Z residue 685 LEU Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 770 LEU Chi-restraints excluded: chain d residue 10 VAL Chi-restraints excluded: chain d residue 81 SER Chi-restraints excluded: chain d residue 83 THR Chi-restraints excluded: chain d residue 90 GLU Chi-restraints excluded: chain d residue 96 LEU Chi-restraints excluded: chain d residue 101 ASN Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 135 GLU Chi-restraints excluded: chain d residue 157 THR Chi-restraints excluded: chain d residue 183 VAL Chi-restraints excluded: chain d residue 190 VAL Chi-restraints excluded: chain e residue 46 VAL Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 85 THR Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 98 VAL Chi-restraints excluded: chain f residue 95 MET Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 142 GLU Chi-restraints excluded: chain f residue 159 ASP Chi-restraints excluded: chain f residue 201 THR Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 105 ILE Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 177 SER Chi-restraints excluded: chain h residue 185 GLN Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain i residue 10 VAL Chi-restraints excluded: chain i residue 15 THR Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 64 ASP Chi-restraints excluded: chain i residue 70 THR Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 87 MET Chi-restraints excluded: chain i residue 126 SER Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain i residue 136 VAL Chi-restraints excluded: chain i residue 146 VAL Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 202 LYS Chi-restraints excluded: chain i residue 232 ASN Chi-restraints excluded: chain j residue 3 VAL Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 146 VAL Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 244 THR Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 37 SER Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 190 VAL Chi-restraints excluded: chain k residue 191 THR Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 242 THR Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 90 GLU Chi-restraints excluded: chain l residue 96 LEU Chi-restraints excluded: chain l residue 97 LEU Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 136 VAL Chi-restraints excluded: chain l residue 146 VAL Chi-restraints excluded: chain l residue 165 THR Chi-restraints excluded: chain l residue 179 THR Chi-restraints excluded: chain l residue 180 THR Chi-restraints excluded: chain l residue 185 PHE Chi-restraints excluded: chain l residue 190 VAL Chi-restraints excluded: chain l residue 191 THR Chi-restraints excluded: chain l residue 219 VAL Chi-restraints excluded: chain n residue 49 GLU Chi-restraints excluded: chain n residue 54 SER Chi-restraints excluded: chain n residue 64 ASP Chi-restraints excluded: chain n residue 70 THR Chi-restraints excluded: chain n residue 97 LEU Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 131 VAL Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 148 ARG Chi-restraints excluded: chain n residue 165 THR Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain n residue 198 VAL Chi-restraints excluded: chain n residue 206 THR Chi-restraints excluded: chain n residue 213 THR Chi-restraints excluded: chain n residue 219 VAL Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 84 LEU Chi-restraints excluded: chain o residue 97 LEU Chi-restraints excluded: chain o residue 101 ASN Chi-restraints excluded: chain o residue 132 THR Chi-restraints excluded: chain o residue 146 VAL Chi-restraints excluded: chain o residue 165 THR Chi-restraints excluded: chain o residue 167 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 883 optimal weight: 10.0000 chunk 930 optimal weight: 10.0000 chunk 849 optimal weight: 0.8980 chunk 905 optimal weight: 1.9990 chunk 544 optimal weight: 7.9990 chunk 394 optimal weight: 2.9990 chunk 710 optimal weight: 2.9990 chunk 277 optimal weight: 0.8980 chunk 818 optimal weight: 0.6980 chunk 856 optimal weight: 6.9990 chunk 902 optimal weight: 0.7980 overall best weight: 1.0582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 235 ASN J 372 ASN B 29 ASN b 29 ASN b 101 ASN ** b 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 217 ASN a 101 ASN c 74 GLN D 91 GLN F 372 ASN P 187 ASN P 217 GLN R 101 ASN ** R 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 91 GLN ** W 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 536 GLN h 217 GLN i 29 ASN j 29 ASN j 101 ASN ** j 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 101 ASN ** o 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8482 moved from start: 0.1308 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 78954 Z= 0.201 Angle : 0.611 12.176 107580 Z= 0.313 Chirality : 0.045 0.216 12384 Planarity : 0.005 0.062 13893 Dihedral : 6.353 59.920 11107 Min Nonbonded Distance : 2.358 Molprobity Statistics. All-atom Clashscore : 7.73 Ramachandran Plot: Outliers : 0.42 % Allowed : 7.00 % Favored : 92.58 % Rotamer: Outliers : 5.39 % Allowed : 30.74 % Favored : 63.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 0.63 % 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: -1.45 (0.08), residues: 10164 helix: 0.76 (0.18), residues: 873 sheet: -0.43 (0.08), residues: 3999 loop : -1.70 (0.08), residues: 5292 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP m 89 HIS 0.003 0.001 HIS F 9 PHE 0.013 0.001 PHE F 748 TYR 0.018 0.001 TYR K 77 ARG 0.014 0.000 ARG C 121 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1174 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 450 poor density : 724 time to evaluate : 6.703 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: V 38 ARG cc_start: 0.9398 (OUTLIER) cc_final: 0.8877 (ttt-90) REVERT: M 88 LYS cc_start: 0.8863 (OUTLIER) cc_final: 0.8227 (mmmm) REVERT: J 537 SER cc_start: 0.8697 (p) cc_final: 0.8426 (t) REVERT: J 675 GLU cc_start: 0.8597 (OUTLIER) cc_final: 0.7845 (mm-30) REVERT: J 726 TYR cc_start: 0.7998 (t80) cc_final: 0.7679 (t80) REVERT: v 84 LEU cc_start: 0.9444 (OUTLIER) cc_final: 0.9199 (pp) REVERT: L 87 MET cc_start: 0.8726 (tmm) cc_final: 0.8492 (ttt) REVERT: L 124 TYR cc_start: 0.8651 (OUTLIER) cc_final: 0.8107 (m-80) REVERT: L 136 ARG cc_start: 0.8558 (OUTLIER) cc_final: 0.8337 (mtt-85) REVERT: H 844 ASP cc_start: 0.8491 (m-30) cc_final: 0.8180 (m-30) REVERT: I 153 GLN cc_start: 0.8446 (tp40) cc_final: 0.8243 (tp40) REVERT: B 202 LYS cc_start: 0.5932 (OUTLIER) cc_final: 0.5362 (tptt) REVERT: b 57 ASP cc_start: 0.8401 (t70) cc_final: 0.8029 (t0) REVERT: a 57 ASP cc_start: 0.8470 (t0) cc_final: 0.8130 (t0) REVERT: a 101 ASN cc_start: 0.8741 (OUTLIER) cc_final: 0.8343 (m-40) REVERT: a 185 PHE cc_start: 0.4057 (OUTLIER) cc_final: 0.3563 (t80) REVERT: C 20 TYR cc_start: 0.8643 (t80) cc_final: 0.8408 (t80) REVERT: C 79 ASP cc_start: 0.8139 (m-30) cc_final: 0.7623 (p0) REVERT: C 148 ARG cc_start: 0.8433 (OUTLIER) cc_final: 0.7660 (tpp80) REVERT: C 156 SER cc_start: 0.3934 (OUTLIER) cc_final: 0.3253 (t) REVERT: c 84 LEU cc_start: 0.7838 (OUTLIER) cc_final: 0.7516 (pt) REVERT: c 90 GLU cc_start: 0.8522 (OUTLIER) cc_final: 0.8228 (pp20) REVERT: c 91 GLN cc_start: 0.8698 (OUTLIER) cc_final: 0.8105 (pm20) REVERT: c 110 ILE cc_start: 0.9465 (mt) cc_final: 0.9236 (pp) REVERT: c 212 MET cc_start: 0.2184 (OUTLIER) cc_final: 0.1725 (tpt) REVERT: E 24 ARG cc_start: 0.8542 (ttm-80) cc_final: 0.8294 (ttm110) REVERT: E 78 GLU cc_start: 0.8773 (OUTLIER) cc_final: 0.8318 (mm-30) REVERT: F 134 GLU cc_start: 0.7204 (tm-30) cc_final: 0.6777 (tm-30) REVERT: F 181 MET cc_start: 0.7501 (ttm) cc_final: 0.7290 (ttm) REVERT: F 329 LEU cc_start: 0.9317 (OUTLIER) cc_final: 0.8976 (mt) REVERT: F 507 LEU cc_start: 0.7845 (OUTLIER) cc_final: 0.7349 (mt) REVERT: K 1 MET cc_start: 0.6173 (mmm) cc_final: 0.5896 (tmm) REVERT: K 92 ARG cc_start: 0.8383 (ttt90) cc_final: 0.8074 (ttt90) REVERT: O 848 PHE cc_start: 0.8442 (m-80) cc_final: 0.8215 (m-10) REVERT: Q 64 ASP cc_start: 0.7719 (OUTLIER) cc_final: 0.7459 (p0) REVERT: Q 202 LYS cc_start: 0.5010 (OUTLIER) cc_final: 0.4005 (pttt) REVERT: S 148 ARG cc_start: 0.8786 (ttt-90) cc_final: 0.8549 (ttt90) REVERT: T 90 GLU cc_start: 0.8259 (OUTLIER) cc_final: 0.7921 (pt0) REVERT: T 240 GLU cc_start: 0.0915 (OUTLIER) cc_final: 0.0539 (mm-30) REVERT: U 196 ARG cc_start: 0.2315 (OUTLIER) cc_final: 0.1741 (ptm160) REVERT: W 66 ASP cc_start: 0.8765 (OUTLIER) cc_final: 0.8546 (p0) REVERT: W 84 LEU cc_start: 0.8341 (OUTLIER) cc_final: 0.8031 (pp) REVERT: W 102 GLU cc_start: 0.8436 (pp20) cc_final: 0.8116 (pp20) REVERT: Y 7 LYS cc_start: 0.9123 (OUTLIER) cc_final: 0.8796 (mtmm) REVERT: Y 88 LYS cc_start: 0.8806 (OUTLIER) cc_final: 0.8342 (mmmm) REVERT: Z 187 ASP cc_start: 0.8715 (OUTLIER) cc_final: 0.8426 (m-30) REVERT: Z 675 GLU cc_start: 0.8696 (OUTLIER) cc_final: 0.7749 (mm-30) REVERT: d 96 LEU cc_start: 0.9247 (OUTLIER) cc_final: 0.8828 (tp) REVERT: d 101 ASN cc_start: 0.9089 (OUTLIER) cc_final: 0.8789 (m-40) REVERT: f 95 MET cc_start: 0.8969 (OUTLIER) cc_final: 0.8454 (mmp) REVERT: g 844 ASP cc_start: 0.8651 (m-30) cc_final: 0.8353 (m-30) REVERT: i 64 ASP cc_start: 0.7683 (OUTLIER) cc_final: 0.7143 (p0) REVERT: i 91 GLN cc_start: 0.9083 (tp-100) cc_final: 0.8870 (tp40) REVERT: i 202 LYS cc_start: 0.5102 (OUTLIER) cc_final: 0.4012 (ptpp) REVERT: l 185 PHE cc_start: 0.2889 (OUTLIER) cc_final: 0.2330 (t80) REVERT: l 191 THR cc_start: 0.3186 (OUTLIER) cc_final: 0.2722 (m) REVERT: n 17 LEU cc_start: 0.9114 (OUTLIER) cc_final: 0.8726 (tp) REVERT: n 148 ARG cc_start: 0.8534 (OUTLIER) cc_final: 0.7532 (tpp80) REVERT: o 84 LEU cc_start: 0.7954 (OUTLIER) cc_final: 0.7693 (pp) outliers start: 450 outliers final: 349 residues processed: 1096 average time/residue: 1.4753 time to fit residues: 2225.5541 Evaluate side-chains 1086 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 388 poor density : 698 time to evaluate : 6.670 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 23 SER Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain V residue 38 ARG Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 119 VAL Chi-restraints excluded: chain V residue 127 ILE Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain M residue 12 MET Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 49 SER Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 167 VAL Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 257 SER Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 397 ASN Chi-restraints excluded: chain J residue 469 GLU Chi-restraints excluded: chain J residue 507 LEU Chi-restraints excluded: chain J residue 531 VAL Chi-restraints excluded: chain J residue 555 GLU Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 650 VAL Chi-restraints excluded: chain J residue 675 GLU Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 735 LEU Chi-restraints excluded: chain J residue 794 THR Chi-restraints excluded: chain v residue 8 MET Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 90 GLU Chi-restraints excluded: chain v residue 91 GLN Chi-restraints excluded: chain v residue 97 LEU Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 157 THR Chi-restraints excluded: chain v residue 190 VAL Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 46 VAL Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain L residue 124 TYR Chi-restraints excluded: chain L residue 136 ARG Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain I residue 102 VAL Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 177 SER Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 204 SER Chi-restraints excluded: chain I residue 209 THR Chi-restraints excluded: chain B residue 10 VAL Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 81 SER Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 127 ILE Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 141 VAL Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 117 VAL Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain A residue 10 VAL Chi-restraints excluded: chain A residue 37 SER Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 141 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 191 THR Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain A residue 242 THR Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 83 THR Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 97 LEU Chi-restraints excluded: chain a residue 101 ASN Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 136 VAL Chi-restraints excluded: chain a residue 182 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 186 GLN Chi-restraints excluded: chain a residue 190 VAL Chi-restraints excluded: chain a residue 219 VAL Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 39 LEU Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 46 THR Chi-restraints excluded: chain C residue 54 SER Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 110 ILE Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 126 SER Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 148 ARG Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 213 THR Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain c residue 45 LEU Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 90 GLU Chi-restraints excluded: chain c residue 91 GLN Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 132 THR Chi-restraints excluded: chain c residue 146 VAL Chi-restraints excluded: chain c residue 165 THR Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 212 MET Chi-restraints excluded: chain D residue 23 SER Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 97 LEU Chi-restraints excluded: chain D residue 117 VAL Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 THR Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain E residue 63 GLU Chi-restraints excluded: chain E residue 78 GLU Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 109 ASN Chi-restraints excluded: chain F residue 42 LEU Chi-restraints excluded: chain F residue 76 THR Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 97 ASP Chi-restraints excluded: chain F residue 122 VAL Chi-restraints excluded: chain F residue 153 ILE Chi-restraints excluded: chain F residue 168 VAL Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 325 CYS Chi-restraints excluded: chain F residue 329 LEU Chi-restraints excluded: chain F residue 380 ASP Chi-restraints excluded: chain F residue 507 LEU Chi-restraints excluded: chain F residue 516 SER Chi-restraints excluded: chain F residue 535 VAL Chi-restraints excluded: chain F residue 555 GLU Chi-restraints excluded: chain F residue 621 VAL Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 651 SER Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 675 GLU Chi-restraints excluded: chain F residue 695 VAL Chi-restraints excluded: chain F residue 735 LEU Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 792 VAL Chi-restraints excluded: chain F residue 794 THR Chi-restraints excluded: chain G residue 68 THR Chi-restraints excluded: chain G residue 81 SER Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 90 GLU Chi-restraints excluded: chain G residue 91 GLN Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain G residue 132 THR Chi-restraints excluded: chain G residue 157 THR Chi-restraints excluded: chain G residue 183 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 91 SER Chi-restraints excluded: chain K residue 98 VAL Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 124 TYR Chi-restraints excluded: chain N residue 159 ASP Chi-restraints excluded: chain N residue 201 THR Chi-restraints excluded: chain P residue 102 VAL Chi-restraints excluded: chain P residue 105 ILE Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 64 ASP Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 81 SER Chi-restraints excluded: chain Q residue 84 LEU Chi-restraints excluded: chain Q residue 132 THR Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 202 LYS Chi-restraints excluded: chain R residue 51 THR Chi-restraints excluded: chain R residue 66 ASP Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 183 VAL Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 70 THR Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 141 VAL Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 182 THR Chi-restraints excluded: chain S residue 190 VAL Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 212 MET Chi-restraints excluded: chain S residue 242 THR Chi-restraints excluded: chain T residue 79 ASP Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 90 GLU Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 179 THR Chi-restraints excluded: chain T residue 190 VAL Chi-restraints excluded: chain T residue 191 THR Chi-restraints excluded: chain T residue 219 VAL Chi-restraints excluded: chain T residue 240 GLU Chi-restraints excluded: chain U residue 70 THR Chi-restraints excluded: chain U residue 97 LEU Chi-restraints excluded: chain U residue 110 ILE Chi-restraints excluded: chain U residue 119 VAL Chi-restraints excluded: chain U residue 131 VAL Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 148 ARG Chi-restraints excluded: chain U residue 174 VAL Chi-restraints excluded: chain U residue 196 ARG Chi-restraints excluded: chain U residue 213 THR Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 76 SER Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 84 LEU Chi-restraints excluded: chain W residue 97 LEU Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 238 VAL Chi-restraints excluded: chain X residue 51 THR Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 97 LEU Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain Y residue 7 LYS Chi-restraints excluded: chain Y residue 47 THR Chi-restraints excluded: chain Y residue 63 GLU Chi-restraints excluded: chain Y residue 88 LYS Chi-restraints excluded: chain Y residue 108 VAL Chi-restraints excluded: chain Y residue 109 ASN Chi-restraints excluded: chain Z residue 10 THR Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 40 ASP Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 122 VAL Chi-restraints excluded: chain Z residue 153 ILE Chi-restraints excluded: chain Z residue 168 VAL Chi-restraints excluded: chain Z residue 187 ASP Chi-restraints excluded: chain Z residue 190 THR Chi-restraints excluded: chain Z residue 215 THR Chi-restraints excluded: chain Z residue 261 ASP Chi-restraints excluded: chain Z residue 325 CYS Chi-restraints excluded: chain Z residue 357 LEU Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain Z residue 397 ASN Chi-restraints excluded: chain Z residue 469 GLU Chi-restraints excluded: chain Z residue 511 ILE Chi-restraints excluded: chain Z residue 555 GLU Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 628 VAL Chi-restraints excluded: chain Z residue 651 SER Chi-restraints excluded: chain Z residue 675 GLU Chi-restraints excluded: chain Z residue 685 LEU Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 770 LEU Chi-restraints excluded: chain Z residue 822 ILE Chi-restraints excluded: chain d residue 51 THR Chi-restraints excluded: chain d residue 81 SER Chi-restraints excluded: chain d residue 83 THR Chi-restraints excluded: chain d residue 90 GLU Chi-restraints excluded: chain d residue 96 LEU Chi-restraints excluded: chain d residue 101 ASN Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 135 GLU Chi-restraints excluded: chain d residue 157 THR Chi-restraints excluded: chain d residue 183 VAL Chi-restraints excluded: chain d residue 190 VAL Chi-restraints excluded: chain e residue 46 VAL Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 85 THR Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 98 VAL Chi-restraints excluded: chain f residue 95 MET Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 142 GLU Chi-restraints excluded: chain f residue 159 ASP Chi-restraints excluded: chain f residue 201 THR Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 105 ILE Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 177 SER Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain i residue 10 VAL Chi-restraints excluded: chain i residue 15 THR Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 64 ASP Chi-restraints excluded: chain i residue 70 THR Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 87 MET Chi-restraints excluded: chain i residue 126 SER Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain i residue 136 VAL Chi-restraints excluded: chain i residue 146 VAL Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 202 LYS Chi-restraints excluded: chain j residue 3 VAL Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 244 THR Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 37 SER Chi-restraints excluded: chain k residue 70 THR Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 190 VAL Chi-restraints excluded: chain k residue 191 THR Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 242 THR Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 90 GLU Chi-restraints excluded: chain l residue 96 LEU Chi-restraints excluded: chain l residue 97 LEU Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 136 VAL Chi-restraints excluded: chain l residue 146 VAL Chi-restraints excluded: chain l residue 165 THR Chi-restraints excluded: chain l residue 179 THR Chi-restraints excluded: chain l residue 180 THR Chi-restraints excluded: chain l residue 185 PHE Chi-restraints excluded: chain l residue 190 VAL Chi-restraints excluded: chain l residue 191 THR Chi-restraints excluded: chain l residue 219 VAL Chi-restraints excluded: chain n residue 17 LEU Chi-restraints excluded: chain n residue 49 GLU Chi-restraints excluded: chain n residue 54 SER Chi-restraints excluded: chain n residue 64 ASP Chi-restraints excluded: chain n residue 70 THR Chi-restraints excluded: chain n residue 97 LEU Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 131 VAL Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 148 ARG Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain n residue 198 VAL Chi-restraints excluded: chain n residue 206 THR Chi-restraints excluded: chain n residue 213 THR Chi-restraints excluded: chain n residue 219 VAL Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 84 LEU Chi-restraints excluded: chain o residue 97 LEU Chi-restraints excluded: chain o residue 101 ASN Chi-restraints excluded: chain o residue 132 THR Chi-restraints excluded: chain o residue 146 VAL Chi-restraints excluded: chain o residue 165 THR Chi-restraints excluded: chain o residue 167 THR Chi-restraints excluded: chain o residue 209 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 594 optimal weight: 3.9990 chunk 957 optimal weight: 5.9990 chunk 584 optimal weight: 3.9990 chunk 454 optimal weight: 7.9990 chunk 665 optimal weight: 5.9990 chunk 1004 optimal weight: 40.0000 chunk 924 optimal weight: 1.9990 chunk 799 optimal weight: 2.9990 chunk 83 optimal weight: 3.9990 chunk 617 optimal weight: 0.9980 chunk 490 optimal weight: 7.9990 overall best weight: 2.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 235 ASN J 372 ASN B 29 ASN b 29 ASN b 101 ASN ** b 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 217 ASN c 74 GLN D 91 GLN F 536 GLN O 839 GLN P 187 ASN P 217 GLN R 101 ASN ** R 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 91 GLN ** W 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 536 GLN h 217 GLN i 29 ASN j 29 ASN j 101 ASN ** j 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 101 ASN ** o 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8487 moved from start: 0.1328 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.122 78954 Z= 0.287 Angle : 0.721 59.190 107580 Z= 0.373 Chirality : 0.047 0.493 12384 Planarity : 0.005 0.068 13893 Dihedral : 6.310 59.949 11100 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 8.29 Ramachandran Plot: Outliers : 0.42 % Allowed : 7.01 % Favored : 92.56 % Rotamer: Outliers : 5.35 % Allowed : 30.87 % Favored : 63.78 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 0.63 % 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: -1.45 (0.08), residues: 10164 helix: 0.74 (0.18), residues: 873 sheet: -0.43 (0.08), residues: 3999 loop : -1.70 (0.08), residues: 5292 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP m 89 HIS 0.003 0.001 HIS F 9 PHE 0.012 0.001 PHE Z 817 TYR 0.015 0.001 TYR F 426 ARG 0.013 0.000 ARG C 121 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1147 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 447 poor density : 700 time to evaluate : 6.682 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: V 38 ARG cc_start: 0.9402 (OUTLIER) cc_final: 0.8885 (ttt-90) REVERT: M 88 LYS cc_start: 0.8863 (OUTLIER) cc_final: 0.8232 (mmmm) REVERT: J 537 SER cc_start: 0.8702 (p) cc_final: 0.8431 (t) REVERT: J 675 GLU cc_start: 0.8602 (OUTLIER) cc_final: 0.7852 (mm-30) REVERT: J 726 TYR cc_start: 0.7913 (t80) cc_final: 0.7682 (t80) REVERT: v 84 LEU cc_start: 0.9447 (OUTLIER) cc_final: 0.9203 (pp) REVERT: L 87 MET cc_start: 0.8735 (tmm) cc_final: 0.8500 (ttt) REVERT: L 124 TYR cc_start: 0.8655 (OUTLIER) cc_final: 0.8111 (m-80) REVERT: L 136 ARG cc_start: 0.8563 (OUTLIER) cc_final: 0.8342 (mtt-85) REVERT: H 844 ASP cc_start: 0.8498 (m-30) cc_final: 0.8191 (m-30) REVERT: I 153 GLN cc_start: 0.8436 (tp40) cc_final: 0.8233 (tp40) REVERT: B 202 LYS cc_start: 0.5931 (OUTLIER) cc_final: 0.5361 (tptt) REVERT: b 57 ASP cc_start: 0.8406 (t70) cc_final: 0.8034 (t0) REVERT: a 57 ASP cc_start: 0.8477 (t0) cc_final: 0.8162 (t0) REVERT: a 185 PHE cc_start: 0.4089 (OUTLIER) cc_final: 0.3563 (t80) REVERT: C 20 TYR cc_start: 0.8646 (t80) cc_final: 0.8403 (t80) REVERT: C 79 ASP cc_start: 0.8142 (m-30) cc_final: 0.7624 (p0) REVERT: C 148 ARG cc_start: 0.8435 (OUTLIER) cc_final: 0.7663 (tpp80) REVERT: C 156 SER cc_start: 0.3935 (OUTLIER) cc_final: 0.3254 (t) REVERT: c 84 LEU cc_start: 0.7850 (OUTLIER) cc_final: 0.7522 (pt) REVERT: c 90 GLU cc_start: 0.8512 (OUTLIER) cc_final: 0.8221 (pp20) REVERT: c 91 GLN cc_start: 0.8699 (OUTLIER) cc_final: 0.8107 (pm20) REVERT: c 110 ILE cc_start: 0.9466 (mt) cc_final: 0.9237 (pp) REVERT: c 212 MET cc_start: 0.2200 (OUTLIER) cc_final: 0.1726 (tpt) REVERT: E 24 ARG cc_start: 0.8549 (ttm-80) cc_final: 0.8301 (ttm110) REVERT: E 78 GLU cc_start: 0.8777 (OUTLIER) cc_final: 0.8323 (mm-30) REVERT: F 134 GLU cc_start: 0.7210 (tm-30) cc_final: 0.6781 (tm-30) REVERT: F 181 MET cc_start: 0.7507 (ttm) cc_final: 0.7300 (ttm) REVERT: F 329 LEU cc_start: 0.9319 (OUTLIER) cc_final: 0.8981 (mt) REVERT: F 507 LEU cc_start: 0.7852 (OUTLIER) cc_final: 0.7364 (mt) REVERT: K 1 MET cc_start: 0.6179 (mmm) cc_final: 0.5899 (tmm) REVERT: K 92 ARG cc_start: 0.8362 (ttt90) cc_final: 0.8049 (ttt90) REVERT: N 95 MET cc_start: 0.8934 (OUTLIER) cc_final: 0.8440 (mmt) REVERT: O 848 PHE cc_start: 0.8444 (m-80) cc_final: 0.8219 (m-10) REVERT: Q 64 ASP cc_start: 0.7725 (OUTLIER) cc_final: 0.7474 (p0) REVERT: Q 202 LYS cc_start: 0.5011 (OUTLIER) cc_final: 0.4006 (pttt) REVERT: T 90 GLU cc_start: 0.8269 (OUTLIER) cc_final: 0.7931 (pt0) REVERT: T 240 GLU cc_start: 0.0914 (OUTLIER) cc_final: 0.0538 (mm-30) REVERT: U 196 ARG cc_start: 0.2315 (OUTLIER) cc_final: 0.1742 (ptm160) REVERT: W 66 ASP cc_start: 0.8769 (OUTLIER) cc_final: 0.8550 (p0) REVERT: W 84 LEU cc_start: 0.8347 (OUTLIER) cc_final: 0.8035 (pp) REVERT: W 102 GLU cc_start: 0.8437 (pp20) cc_final: 0.8141 (pp20) REVERT: Y 7 LYS cc_start: 0.9127 (OUTLIER) cc_final: 0.8799 (mtmm) REVERT: Y 88 LYS cc_start: 0.8815 (OUTLIER) cc_final: 0.8341 (mmmm) REVERT: Z 675 GLU cc_start: 0.8700 (OUTLIER) cc_final: 0.7754 (mm-30) REVERT: d 96 LEU cc_start: 0.9253 (OUTLIER) cc_final: 0.8834 (tp) REVERT: d 101 ASN cc_start: 0.9092 (OUTLIER) cc_final: 0.8794 (m-40) REVERT: f 95 MET cc_start: 0.8975 (OUTLIER) cc_final: 0.8457 (mmp) REVERT: g 844 ASP cc_start: 0.8665 (m-30) cc_final: 0.8339 (m-30) REVERT: h 185 GLN cc_start: 0.8563 (OUTLIER) cc_final: 0.7936 (tt0) REVERT: i 64 ASP cc_start: 0.7692 (OUTLIER) cc_final: 0.7156 (p0) REVERT: i 202 LYS cc_start: 0.5104 (OUTLIER) cc_final: 0.4014 (ptpp) REVERT: l 185 PHE cc_start: 0.2892 (OUTLIER) cc_final: 0.2330 (t80) REVERT: l 191 THR cc_start: 0.3188 (OUTLIER) cc_final: 0.2722 (m) REVERT: n 17 LEU cc_start: 0.9114 (OUTLIER) cc_final: 0.8728 (tp) REVERT: n 148 ARG cc_start: 0.8539 (OUTLIER) cc_final: 0.7539 (tpp80) REVERT: o 84 LEU cc_start: 0.7963 (OUTLIER) cc_final: 0.7694 (pp) outliers start: 447 outliers final: 373 residues processed: 1076 average time/residue: 1.4349 time to fit residues: 2111.6580 Evaluate side-chains 1110 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 412 poor density : 698 time to evaluate : 6.608 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 23 SER Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain V residue 38 ARG Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 119 VAL Chi-restraints excluded: chain V residue 127 ILE Chi-restraints excluded: chain V residue 174 VAL Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain M residue 12 MET Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 49 SER Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 167 VAL Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 179 ILE Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 257 SER Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 397 ASN Chi-restraints excluded: chain J residue 469 GLU Chi-restraints excluded: chain J residue 507 LEU Chi-restraints excluded: chain J residue 521 ILE Chi-restraints excluded: chain J residue 531 VAL Chi-restraints excluded: chain J residue 540 ASP Chi-restraints excluded: chain J residue 555 GLU Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 650 VAL Chi-restraints excluded: chain J residue 675 GLU Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 735 LEU Chi-restraints excluded: chain J residue 770 LEU Chi-restraints excluded: chain J residue 794 THR Chi-restraints excluded: chain v residue 8 MET Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 90 GLU Chi-restraints excluded: chain v residue 91 GLN Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 157 THR Chi-restraints excluded: chain v residue 190 VAL Chi-restraints excluded: chain v residue 219 VAL Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 46 VAL Chi-restraints excluded: chain m residue 54 GLU Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 88 LYS Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain L residue 124 TYR Chi-restraints excluded: chain L residue 136 ARG Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain I residue 102 VAL Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 177 SER Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 204 SER Chi-restraints excluded: chain I residue 209 THR Chi-restraints excluded: chain B residue 10 VAL Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 81 SER Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 127 ILE Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 141 VAL Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 117 VAL Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain A residue 10 VAL Chi-restraints excluded: chain A residue 37 SER Chi-restraints excluded: chain A residue 70 THR Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 141 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 182 THR Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 191 THR Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain A residue 242 THR Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 83 THR Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 97 LEU Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 136 VAL Chi-restraints excluded: chain a residue 182 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 186 GLN Chi-restraints excluded: chain a residue 190 VAL Chi-restraints excluded: chain a residue 191 THR Chi-restraints excluded: chain a residue 219 VAL Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 39 LEU Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 46 THR Chi-restraints excluded: chain C residue 54 SER Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 110 ILE Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 126 SER Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 148 ARG Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 207 VAL Chi-restraints excluded: chain C residue 213 THR Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain c residue 45 LEU Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 90 GLU Chi-restraints excluded: chain c residue 91 GLN Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 132 THR Chi-restraints excluded: chain c residue 146 VAL Chi-restraints excluded: chain c residue 165 THR Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 212 MET Chi-restraints excluded: chain D residue 23 SER Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 97 LEU Chi-restraints excluded: chain D residue 117 VAL Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 THR Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain E residue 63 GLU Chi-restraints excluded: chain E residue 78 GLU Chi-restraints excluded: chain E residue 80 ARG Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 109 ASN Chi-restraints excluded: chain F residue 42 LEU Chi-restraints excluded: chain F residue 76 THR Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 97 ASP Chi-restraints excluded: chain F residue 115 THR Chi-restraints excluded: chain F residue 122 VAL Chi-restraints excluded: chain F residue 153 ILE Chi-restraints excluded: chain F residue 168 VAL Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 325 CYS Chi-restraints excluded: chain F residue 329 LEU Chi-restraints excluded: chain F residue 507 LEU Chi-restraints excluded: chain F residue 516 SER Chi-restraints excluded: chain F residue 535 VAL Chi-restraints excluded: chain F residue 555 GLU Chi-restraints excluded: chain F residue 621 VAL Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 651 SER Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 675 GLU Chi-restraints excluded: chain F residue 695 VAL Chi-restraints excluded: chain F residue 735 LEU Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 792 VAL Chi-restraints excluded: chain F residue 794 THR Chi-restraints excluded: chain G residue 68 THR Chi-restraints excluded: chain G residue 81 SER Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 90 GLU Chi-restraints excluded: chain G residue 91 GLN Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain G residue 132 THR Chi-restraints excluded: chain G residue 157 THR Chi-restraints excluded: chain G residue 183 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain K residue 12 MET Chi-restraints excluded: chain K residue 22 LYS Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 91 SER Chi-restraints excluded: chain K residue 98 VAL Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 95 MET Chi-restraints excluded: chain N residue 124 TYR Chi-restraints excluded: chain N residue 159 ASP Chi-restraints excluded: chain N residue 201 THR Chi-restraints excluded: chain P residue 102 VAL Chi-restraints excluded: chain P residue 105 ILE Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 32 SER Chi-restraints excluded: chain Q residue 64 ASP Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 81 SER Chi-restraints excluded: chain Q residue 84 LEU Chi-restraints excluded: chain Q residue 132 THR Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 202 LYS Chi-restraints excluded: chain R residue 51 THR Chi-restraints excluded: chain R residue 66 ASP Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 183 VAL Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 70 THR Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 141 VAL Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 180 THR Chi-restraints excluded: chain S residue 182 THR Chi-restraints excluded: chain S residue 190 VAL Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 212 MET Chi-restraints excluded: chain S residue 242 THR Chi-restraints excluded: chain T residue 79 ASP Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 90 GLU Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 179 THR Chi-restraints excluded: chain T residue 190 VAL Chi-restraints excluded: chain T residue 191 THR Chi-restraints excluded: chain T residue 219 VAL Chi-restraints excluded: chain T residue 240 GLU Chi-restraints excluded: chain U residue 70 THR Chi-restraints excluded: chain U residue 97 LEU Chi-restraints excluded: chain U residue 110 ILE Chi-restraints excluded: chain U residue 119 VAL Chi-restraints excluded: chain U residue 131 VAL Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 148 ARG Chi-restraints excluded: chain U residue 174 VAL Chi-restraints excluded: chain U residue 196 ARG Chi-restraints excluded: chain U residue 213 THR Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 76 SER Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 84 LEU Chi-restraints excluded: chain W residue 97 LEU Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 238 VAL Chi-restraints excluded: chain X residue 31 LEU Chi-restraints excluded: chain X residue 51 THR Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 97 LEU Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 131 VAL Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain Y residue 7 LYS Chi-restraints excluded: chain Y residue 47 THR Chi-restraints excluded: chain Y residue 63 GLU Chi-restraints excluded: chain Y residue 88 LYS Chi-restraints excluded: chain Y residue 108 VAL Chi-restraints excluded: chain Y residue 109 ASN Chi-restraints excluded: chain Z residue 10 THR Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 40 ASP Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 122 VAL Chi-restraints excluded: chain Z residue 153 ILE Chi-restraints excluded: chain Z residue 168 VAL Chi-restraints excluded: chain Z residue 190 THR Chi-restraints excluded: chain Z residue 215 THR Chi-restraints excluded: chain Z residue 245 VAL Chi-restraints excluded: chain Z residue 261 ASP Chi-restraints excluded: chain Z residue 325 CYS Chi-restraints excluded: chain Z residue 357 LEU Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain Z residue 397 ASN Chi-restraints excluded: chain Z residue 469 GLU Chi-restraints excluded: chain Z residue 511 ILE Chi-restraints excluded: chain Z residue 555 GLU Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 628 VAL Chi-restraints excluded: chain Z residue 646 VAL Chi-restraints excluded: chain Z residue 651 SER Chi-restraints excluded: chain Z residue 675 GLU Chi-restraints excluded: chain Z residue 685 LEU Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 770 LEU Chi-restraints excluded: chain Z residue 822 ILE Chi-restraints excluded: chain d residue 51 THR Chi-restraints excluded: chain d residue 81 SER Chi-restraints excluded: chain d residue 83 THR Chi-restraints excluded: chain d residue 90 GLU Chi-restraints excluded: chain d residue 96 LEU Chi-restraints excluded: chain d residue 101 ASN Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 135 GLU Chi-restraints excluded: chain d residue 157 THR Chi-restraints excluded: chain d residue 183 VAL Chi-restraints excluded: chain d residue 190 VAL Chi-restraints excluded: chain e residue 46 VAL Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 85 THR Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 98 VAL Chi-restraints excluded: chain f residue 95 MET Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 142 GLU Chi-restraints excluded: chain f residue 159 ASP Chi-restraints excluded: chain f residue 201 THR Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 105 ILE Chi-restraints excluded: chain h residue 148 LEU Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 177 SER Chi-restraints excluded: chain h residue 185 GLN Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain i residue 10 VAL Chi-restraints excluded: chain i residue 15 THR Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 64 ASP Chi-restraints excluded: chain i residue 70 THR Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 87 MET Chi-restraints excluded: chain i residue 126 SER Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain i residue 136 VAL Chi-restraints excluded: chain i residue 146 VAL Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 202 LYS Chi-restraints excluded: chain j residue 3 VAL Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain j residue 101 ASN Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 244 THR Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 37 SER Chi-restraints excluded: chain k residue 70 THR Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 182 THR Chi-restraints excluded: chain k residue 190 VAL Chi-restraints excluded: chain k residue 191 THR Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 242 THR Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 90 GLU Chi-restraints excluded: chain l residue 96 LEU Chi-restraints excluded: chain l residue 97 LEU Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 136 VAL Chi-restraints excluded: chain l residue 146 VAL Chi-restraints excluded: chain l residue 165 THR Chi-restraints excluded: chain l residue 179 THR Chi-restraints excluded: chain l residue 180 THR Chi-restraints excluded: chain l residue 185 PHE Chi-restraints excluded: chain l residue 190 VAL Chi-restraints excluded: chain l residue 191 THR Chi-restraints excluded: chain l residue 219 VAL Chi-restraints excluded: chain n residue 17 LEU Chi-restraints excluded: chain n residue 49 GLU Chi-restraints excluded: chain n residue 54 SER Chi-restraints excluded: chain n residue 64 ASP Chi-restraints excluded: chain n residue 70 THR Chi-restraints excluded: chain n residue 97 LEU Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 131 VAL Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 148 ARG Chi-restraints excluded: chain n residue 165 THR Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain n residue 198 VAL Chi-restraints excluded: chain n residue 206 THR Chi-restraints excluded: chain n residue 213 THR Chi-restraints excluded: chain n residue 219 VAL Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 84 LEU Chi-restraints excluded: chain o residue 97 LEU Chi-restraints excluded: chain o residue 101 ASN Chi-restraints excluded: chain o residue 132 THR Chi-restraints excluded: chain o residue 146 VAL Chi-restraints excluded: chain o residue 165 THR Chi-restraints excluded: chain o residue 167 THR Chi-restraints excluded: chain o residue 209 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 635 optimal weight: 1.9990 chunk 851 optimal weight: 0.7980 chunk 244 optimal weight: 6.9990 chunk 737 optimal weight: 2.9990 chunk 118 optimal weight: 9.9990 chunk 222 optimal weight: 4.9990 chunk 800 optimal weight: 0.9980 chunk 335 optimal weight: 7.9990 chunk 822 optimal weight: 0.6980 chunk 101 optimal weight: 5.9990 chunk 147 optimal weight: 0.1980 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 235 ASN J 372 ASN B 29 ASN b 29 ASN b 101 ASN ** b 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 217 ASN ** a 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 74 GLN D 91 GLN F 372 ASN F 536 GLN P 187 ASN P 217 GLN R 101 ASN ** R 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 91 GLN ** W 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 536 GLN h 217 GLN i 29 ASN j 101 ASN ** j 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 101 ASN ** o 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3977 r_free = 0.3977 target = 0.140841 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3205 r_free = 0.3205 target = 0.086570 restraints weight = 132996.178| |-----------------------------------------------------------------------------| r_work (start): 0.3138 rms_B_bonded: 2.75 r_work: 0.3015 rms_B_bonded: 2.97 restraints_weight: 0.5000 r_work: 0.2892 rms_B_bonded: 4.55 restraints_weight: 0.2500 r_work (final): 0.2892 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8502 moved from start: 0.1321 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.190 78954 Z= 0.244 Angle : 0.747 59.171 107580 Z= 0.396 Chirality : 0.046 0.364 12384 Planarity : 0.005 0.087 13893 Dihedral : 6.307 59.910 11100 Min Nonbonded Distance : 1.964 Molprobity Statistics. All-atom Clashscore : 8.45 Ramachandran Plot: Outliers : 0.42 % Allowed : 7.07 % Favored : 92.50 % Rotamer: Outliers : 5.41 % Allowed : 30.81 % Favored : 63.78 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 0.63 % 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: -1.45 (0.08), residues: 10164 helix: 0.74 (0.18), residues: 873 sheet: -0.43 (0.08), residues: 3999 loop : -1.70 (0.08), residues: 5292 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP m 89 HIS 0.003 0.001 HIS F 9 PHE 0.012 0.001 PHE Z 817 TYR 0.014 0.001 TYR F 426 ARG 0.013 0.000 ARG C 121 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 34698.60 seconds wall clock time: 592 minutes 49.89 seconds (35569.89 seconds total)