Starting phenix.real_space_refine on Sun Sep 29 22:41:16 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8v40_42962/09_2024/8v40_42962.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8v40_42962/09_2024/8v40_42962.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8v40_42962/09_2024/8v40_42962.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8v40_42962/09_2024/8v40_42962.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8v40_42962/09_2024/8v40_42962.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8v40_42962/09_2024/8v40_42962.cif" } resolution = 3.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.007 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 300 5.16 5 C 48846 2.51 5 N 12378 2.21 5 O 14898 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 32 residue(s): 0.16s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 76422 Number of models: 1 Model: "" Number of chains: 42 Chain: "h" Number of atoms: 1081 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1081 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 3, 'TRANS': 132} Chain: "d" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "i" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "C" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "F" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "I" Number of atoms: 1205 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1205 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 3, 'TRANS': 143} Chain: "B" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "k" Number of atoms: 1081 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1081 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 3, 'TRANS': 132} Chain: "f" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "n" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "P" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "U" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "Z" Number of atoms: 1205 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1205 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 3, 'TRANS': 143} Chain: "M" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "l" Number of atoms: 1081 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1081 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 3, 'TRANS': 132} Chain: "g" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "o" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "Q" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "V" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "a" Number of atoms: 1205 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1205 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 3, 'TRANS': 143} Chain: "N" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "J" Number of atoms: 1081 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1081 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 3, 'TRANS': 132} Chain: "H" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "K" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "D" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "E" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "G" Number of atoms: 1205 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1205 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 3, 'TRANS': 143} Chain: "A" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "m" Number of atoms: 1081 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1081 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 3, 'TRANS': 132} Chain: "j" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "p" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "R" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "W" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "b" Number of atoms: 1205 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1205 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 3, 'TRANS': 143} Chain: "O" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "c" Number of atoms: 1081 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1081 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 3, 'TRANS': 132} Chain: "Y" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "e" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "S" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "T" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "X" Number of atoms: 1205 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1205 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 3, 'TRANS': 143} Chain: "L" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Time building chain proxies: 32.74, per 1000 atoms: 0.43 Number of scatterers: 76422 At special positions: 0 Unit cell: (225.5, 225.5, 181.5, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 300 16.00 O 14898 8.00 N 12378 7.00 C 48846 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: 13.31 Conformation dependent library (CDL) restraints added in 7.3 seconds 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 18312 Finding SS restraints... Secondary structure from input PDB file: 240 helices and 97 sheets defined 31.8% alpha, 20.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.51 Creating SS restraints... Processing helix chain 'h' and resid 69 through 82 removed outlier: 3.705A pdb=" N LYS h 73 " --> pdb=" O SER h 69 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N LEU h 74 " --> pdb=" O ARG h 70 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ILE h 75 " --> pdb=" O MET h 71 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N GLU h 77 " --> pdb=" O LYS h 73 " (cutoff:3.500A) removed outlier: 5.400A pdb=" N LYS h 78 " --> pdb=" O LEU h 74 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N LYS h 80 " --> pdb=" O GLY h 76 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ARG h 81 " --> pdb=" O GLU h 77 " (cutoff:3.500A) Processing helix chain 'd' and resid 5 through 9 Processing helix chain 'd' and resid 11 through 13 No H-bonds generated for 'chain 'd' and resid 11 through 13' Processing helix chain 'd' and resid 69 through 82 removed outlier: 4.030A pdb=" N LYS d 73 " --> pdb=" O SER d 69 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LEU d 74 " --> pdb=" O ARG d 70 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ILE d 75 " --> pdb=" O MET d 71 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N GLU d 77 " --> pdb=" O LYS d 73 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N LYS d 78 " --> pdb=" O LEU d 74 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS d 80 " --> pdb=" O GLY d 76 " (cutoff:3.500A) Processing helix chain 'i' and resid 5 through 9 Processing helix chain 'i' and resid 11 through 13 No H-bonds generated for 'chain 'i' and resid 11 through 13' Processing helix chain 'i' and resid 69 through 82 removed outlier: 3.586A pdb=" N ILE i 75 " --> pdb=" O MET i 71 " (cutoff:3.500A) removed outlier: 6.085A pdb=" N GLU i 77 " --> pdb=" O LYS i 73 " (cutoff:3.500A) removed outlier: 5.826A pdb=" N LYS i 78 " --> pdb=" O LEU i 74 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LYS i 80 " --> pdb=" O GLY i 76 " (cutoff:3.500A) Processing helix chain 'C' and resid 54 through 66 Processing helix chain 'C' and resid 86 through 96 Processing helix chain 'C' and resid 107 through 125 removed outlier: 3.730A pdb=" N ASP C 123 " --> pdb=" O ILE C 119 " (cutoff:3.500A) Processing helix chain 'C' and resid 163 through 174 removed outlier: 3.502A pdb=" N THR C 174 " --> pdb=" O LEU C 170 " (cutoff:3.500A) Processing helix chain 'C' and resid 195 through 205 Processing helix chain 'C' and resid 234 through 238 Processing helix chain 'C' and resid 239 through 261 removed outlier: 3.621A pdb=" N VAL C 243 " --> pdb=" O LYS C 239 " (cutoff:3.500A) Processing helix chain 'C' and resid 268 through 288 removed outlier: 3.640A pdb=" N LYS C 288 " --> pdb=" O GLU C 284 " (cutoff:3.500A) Processing helix chain 'C' and resid 301 through 313 Processing helix chain 'C' and resid 320 through 327 removed outlier: 3.720A pdb=" N LYS C 325 " --> pdb=" O LEU C 321 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLU C 326 " --> pdb=" O GLN C 322 " (cutoff:3.500A) Processing helix chain 'F' and resid 54 through 66 removed outlier: 4.007A pdb=" N MET F 66 " --> pdb=" O ASN F 62 " (cutoff:3.500A) Processing helix chain 'F' and resid 85 through 96 removed outlier: 4.646A pdb=" N ALA F 89 " --> pdb=" O ASP F 85 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N LEU F 90 " --> pdb=" O ILE F 86 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N THR F 95 " --> pdb=" O ASP F 91 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LYS F 96 " --> pdb=" O PHE F 92 " (cutoff:3.500A) Processing helix chain 'F' and resid 107 through 124 removed outlier: 4.325A pdb=" N THR F 112 " --> pdb=" O GLU F 108 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N ALA F 113 " --> pdb=" O ALA F 109 " (cutoff:3.500A) Processing helix chain 'F' and resid 159 through 174 removed outlier: 3.982A pdb=" N SER F 165 " --> pdb=" O ASP F 161 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ARG F 166 " --> pdb=" O GLU F 162 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N THR F 174 " --> pdb=" O LEU F 170 " (cutoff:3.500A) Processing helix chain 'F' and resid 195 through 206 removed outlier: 3.755A pdb=" N LYS F 205 " --> pdb=" O SER F 201 " (cutoff:3.500A) Processing helix chain 'F' and resid 235 through 238 Processing helix chain 'F' and resid 239 through 261 removed outlier: 3.633A pdb=" N ASP F 260 " --> pdb=" O VAL F 256 " (cutoff:3.500A) Processing helix chain 'F' and resid 268 through 289 removed outlier: 3.731A pdb=" N SER F 289 " --> pdb=" O GLU F 285 " (cutoff:3.500A) Processing helix chain 'F' and resid 301 through 312 Processing helix chain 'F' and resid 320 through 326 Processing helix chain 'I' and resid 3 through 19 removed outlier: 3.819A pdb=" N ILE I 7 " --> pdb=" O LYS I 3 " (cutoff:3.500A) Processing helix chain 'I' and resid 26 through 33 removed outlier: 3.681A pdb=" N VAL I 30 " --> pdb=" O ASP I 26 " (cutoff:3.500A) Processing helix chain 'I' and resid 72 through 87 removed outlier: 3.627A pdb=" N MET I 76 " --> pdb=" O LYS I 72 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N TYR I 77 " --> pdb=" O SER I 73 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N LYS I 85 " --> pdb=" O ASP I 81 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N LEU I 86 " --> pdb=" O GLU I 82 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N PHE I 87 " --> pdb=" O LEU I 83 " (cutoff:3.500A) Processing helix chain 'B' and resid 54 through 66 Processing helix chain 'B' and resid 86 through 96 removed outlier: 3.663A pdb=" N PHE B 92 " --> pdb=" O THR B 88 " (cutoff:3.500A) Processing helix chain 'B' and resid 107 through 125 removed outlier: 3.641A pdb=" N ASP B 123 " --> pdb=" O ILE B 119 " (cutoff:3.500A) Processing helix chain 'B' and resid 159 through 174 removed outlier: 4.104A pdb=" N SER B 165 " --> pdb=" O ASP B 161 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N ARG B 166 " --> pdb=" O GLU B 162 " (cutoff:3.500A) Processing helix chain 'B' and resid 195 through 205 Processing helix chain 'B' and resid 234 through 238 Processing helix chain 'B' and resid 239 through 261 Processing helix chain 'B' and resid 268 through 289 Processing helix chain 'B' and resid 301 through 312 removed outlier: 3.758A pdb=" N GLN B 305 " --> pdb=" O ASP B 301 " (cutoff:3.500A) Processing helix chain 'B' and resid 320 through 327 Processing helix chain 'k' and resid 69 through 82 removed outlier: 3.707A pdb=" N LYS k 73 " --> pdb=" O SER k 69 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N LEU k 74 " --> pdb=" O ARG k 70 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ILE k 75 " --> pdb=" O MET k 71 " (cutoff:3.500A) removed outlier: 5.589A pdb=" N GLU k 77 " --> pdb=" O LYS k 73 " (cutoff:3.500A) removed outlier: 5.399A pdb=" N LYS k 78 " --> pdb=" O LEU k 74 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LYS k 80 " --> pdb=" O GLY k 76 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG k 81 " --> pdb=" O GLU k 77 " (cutoff:3.500A) Processing helix chain 'f' and resid 5 through 9 Processing helix chain 'f' and resid 11 through 13 No H-bonds generated for 'chain 'f' and resid 11 through 13' Processing helix chain 'f' and resid 69 through 82 removed outlier: 4.012A pdb=" N LYS f 73 " --> pdb=" O SER f 69 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU f 74 " --> pdb=" O ARG f 70 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ILE f 75 " --> pdb=" O MET f 71 " (cutoff:3.500A) removed outlier: 5.969A pdb=" N GLU f 77 " --> pdb=" O LYS f 73 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N LYS f 78 " --> pdb=" O LEU f 74 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LYS f 80 " --> pdb=" O GLY f 76 " (cutoff:3.500A) Processing helix chain 'n' and resid 5 through 9 Processing helix chain 'n' and resid 11 through 13 No H-bonds generated for 'chain 'n' and resid 11 through 13' Processing helix chain 'n' and resid 69 through 82 removed outlier: 3.596A pdb=" N ILE n 75 " --> pdb=" O MET n 71 " (cutoff:3.500A) removed outlier: 6.086A pdb=" N GLU n 77 " --> pdb=" O LYS n 73 " (cutoff:3.500A) removed outlier: 5.827A pdb=" N LYS n 78 " --> pdb=" O LEU n 74 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LYS n 80 " --> pdb=" O GLY n 76 " (cutoff:3.500A) Processing helix chain 'P' and resid 54 through 66 Processing helix chain 'P' and resid 86 through 96 Processing helix chain 'P' and resid 107 through 125 removed outlier: 3.726A pdb=" N ASP P 123 " --> pdb=" O ILE P 119 " (cutoff:3.500A) Processing helix chain 'P' and resid 163 through 174 Processing helix chain 'P' and resid 195 through 205 Processing helix chain 'P' and resid 234 through 238 Processing helix chain 'P' and resid 239 through 261 removed outlier: 3.622A pdb=" N VAL P 243 " --> pdb=" O LYS P 239 " (cutoff:3.500A) Processing helix chain 'P' and resid 268 through 288 removed outlier: 3.637A pdb=" N LYS P 288 " --> pdb=" O GLU P 284 " (cutoff:3.500A) Processing helix chain 'P' and resid 301 through 313 Processing helix chain 'P' and resid 320 through 327 removed outlier: 3.705A pdb=" N LYS P 325 " --> pdb=" O LEU P 321 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLU P 326 " --> pdb=" O GLN P 322 " (cutoff:3.500A) Processing helix chain 'U' and resid 54 through 66 removed outlier: 4.008A pdb=" N MET U 66 " --> pdb=" O ASN U 62 " (cutoff:3.500A) Processing helix chain 'U' and resid 85 through 96 removed outlier: 4.648A pdb=" N ALA U 89 " --> pdb=" O ASP U 85 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N LEU U 90 " --> pdb=" O ILE U 86 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N THR U 95 " --> pdb=" O ASP U 91 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N LYS U 96 " --> pdb=" O PHE U 92 " (cutoff:3.500A) Processing helix chain 'U' and resid 107 through 124 removed outlier: 4.319A pdb=" N THR U 112 " --> pdb=" O GLU U 108 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N ALA U 113 " --> pdb=" O ALA U 109 " (cutoff:3.500A) Processing helix chain 'U' and resid 159 through 174 removed outlier: 3.952A pdb=" N SER U 165 " --> pdb=" O ASP U 161 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ARG U 166 " --> pdb=" O GLU U 162 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N THR U 174 " --> pdb=" O LEU U 170 " (cutoff:3.500A) Processing helix chain 'U' and resid 195 through 206 removed outlier: 3.757A pdb=" N LYS U 205 " --> pdb=" O SER U 201 " (cutoff:3.500A) Processing helix chain 'U' and resid 235 through 238 Processing helix chain 'U' and resid 239 through 261 removed outlier: 3.635A pdb=" N ASP U 260 " --> pdb=" O VAL U 256 " (cutoff:3.500A) Processing helix chain 'U' and resid 268 through 289 removed outlier: 3.733A pdb=" N SER U 289 " --> pdb=" O GLU U 285 " (cutoff:3.500A) Processing helix chain 'U' and resid 301 through 312 Processing helix chain 'U' and resid 320 through 326 Processing helix chain 'Z' and resid 3 through 19 removed outlier: 3.832A pdb=" N ILE Z 7 " --> pdb=" O LYS Z 3 " (cutoff:3.500A) Processing helix chain 'Z' and resid 26 through 33 removed outlier: 3.684A pdb=" N VAL Z 30 " --> pdb=" O ASP Z 26 " (cutoff:3.500A) Processing helix chain 'Z' and resid 72 through 87 removed outlier: 3.643A pdb=" N MET Z 76 " --> pdb=" O LYS Z 72 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N TYR Z 77 " --> pdb=" O SER Z 73 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N LYS Z 85 " --> pdb=" O ASP Z 81 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N LEU Z 86 " --> pdb=" O GLU Z 82 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N PHE Z 87 " --> pdb=" O LEU Z 83 " (cutoff:3.500A) Processing helix chain 'M' and resid 54 through 66 Processing helix chain 'M' and resid 84 through 96 removed outlier: 4.519A pdb=" N THR M 88 " --> pdb=" O ALA M 84 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N ALA M 89 " --> pdb=" O ASP M 85 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N PHE M 92 " --> pdb=" O THR M 88 " (cutoff:3.500A) Processing helix chain 'M' and resid 107 through 125 removed outlier: 3.633A pdb=" N ASP M 123 " --> pdb=" O ILE M 119 " (cutoff:3.500A) Processing helix chain 'M' and resid 159 through 174 removed outlier: 4.098A pdb=" N SER M 165 " --> pdb=" O ASP M 161 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N ARG M 166 " --> pdb=" O GLU M 162 " (cutoff:3.500A) Processing helix chain 'M' and resid 195 through 205 Processing helix chain 'M' and resid 234 through 238 Processing helix chain 'M' and resid 239 through 261 Processing helix chain 'M' and resid 268 through 289 Processing helix chain 'M' and resid 301 through 312 removed outlier: 3.751A pdb=" N GLN M 305 " --> pdb=" O ASP M 301 " (cutoff:3.500A) Processing helix chain 'M' and resid 320 through 327 Processing helix chain 'l' and resid 69 through 82 removed outlier: 3.706A pdb=" N LYS l 73 " --> pdb=" O SER l 69 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LEU l 74 " --> pdb=" O ARG l 70 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ILE l 75 " --> pdb=" O MET l 71 " (cutoff:3.500A) removed outlier: 5.603A pdb=" N GLU l 77 " --> pdb=" O LYS l 73 " (cutoff:3.500A) removed outlier: 5.416A pdb=" N LYS l 78 " --> pdb=" O LEU l 74 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LYS l 80 " --> pdb=" O GLY l 76 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ARG l 81 " --> pdb=" O GLU l 77 " (cutoff:3.500A) Processing helix chain 'g' and resid 5 through 9 Processing helix chain 'g' and resid 11 through 13 No H-bonds generated for 'chain 'g' and resid 11 through 13' Processing helix chain 'g' and resid 69 through 82 removed outlier: 4.012A pdb=" N LYS g 73 " --> pdb=" O SER g 69 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LEU g 74 " --> pdb=" O ARG g 70 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ILE g 75 " --> pdb=" O MET g 71 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N GLU g 77 " --> pdb=" O LYS g 73 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N LYS g 78 " --> pdb=" O LEU g 74 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N LYS g 80 " --> pdb=" O GLY g 76 " (cutoff:3.500A) Processing helix chain 'o' and resid 5 through 9 Processing helix chain 'o' and resid 11 through 13 No H-bonds generated for 'chain 'o' and resid 11 through 13' Processing helix chain 'o' and resid 69 through 82 removed outlier: 3.598A pdb=" N ILE o 75 " --> pdb=" O MET o 71 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N GLU o 77 " --> pdb=" O LYS o 73 " (cutoff:3.500A) removed outlier: 5.818A pdb=" N LYS o 78 " --> pdb=" O LEU o 74 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LYS o 80 " --> pdb=" O GLY o 76 " (cutoff:3.500A) Processing helix chain 'Q' and resid 54 through 66 Processing helix chain 'Q' and resid 86 through 96 Processing helix chain 'Q' and resid 107 through 125 removed outlier: 3.724A pdb=" N ASP Q 123 " --> pdb=" O ILE Q 119 " (cutoff:3.500A) Processing helix chain 'Q' and resid 163 through 174 removed outlier: 3.507A pdb=" N THR Q 174 " --> pdb=" O LEU Q 170 " (cutoff:3.500A) Processing helix chain 'Q' and resid 195 through 205 Processing helix chain 'Q' and resid 234 through 238 Processing helix chain 'Q' and resid 239 through 261 removed outlier: 3.628A pdb=" N VAL Q 243 " --> pdb=" O LYS Q 239 " (cutoff:3.500A) Processing helix chain 'Q' and resid 268 through 288 removed outlier: 3.640A pdb=" N LYS Q 288 " --> pdb=" O GLU Q 284 " (cutoff:3.500A) Processing helix chain 'Q' and resid 301 through 313 Processing helix chain 'Q' and resid 320 through 327 removed outlier: 3.710A pdb=" N LYS Q 325 " --> pdb=" O LEU Q 321 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU Q 326 " --> pdb=" O GLN Q 322 " (cutoff:3.500A) Processing helix chain 'V' and resid 54 through 66 removed outlier: 3.995A pdb=" N MET V 66 " --> pdb=" O ASN V 62 " (cutoff:3.500A) Processing helix chain 'V' and resid 85 through 96 removed outlier: 4.639A pdb=" N ALA V 89 " --> pdb=" O ASP V 85 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N LEU V 90 " --> pdb=" O ILE V 86 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N THR V 95 " --> pdb=" O ASP V 91 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N LYS V 96 " --> pdb=" O PHE V 92 " (cutoff:3.500A) Processing helix chain 'V' and resid 107 through 124 removed outlier: 4.317A pdb=" N THR V 112 " --> pdb=" O GLU V 108 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N ALA V 113 " --> pdb=" O ALA V 109 " (cutoff:3.500A) Processing helix chain 'V' and resid 159 through 174 removed outlier: 3.961A pdb=" N SER V 165 " --> pdb=" O ASP V 161 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ARG V 166 " --> pdb=" O GLU V 162 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N THR V 174 " --> pdb=" O LEU V 170 " (cutoff:3.500A) Processing helix chain 'V' and resid 195 through 206 removed outlier: 3.760A pdb=" N LYS V 205 " --> pdb=" O SER V 201 " (cutoff:3.500A) Processing helix chain 'V' and resid 235 through 238 Processing helix chain 'V' and resid 239 through 261 removed outlier: 3.633A pdb=" N ASP V 260 " --> pdb=" O VAL V 256 " (cutoff:3.500A) Processing helix chain 'V' and resid 268 through 289 removed outlier: 3.738A pdb=" N SER V 289 " --> pdb=" O GLU V 285 " (cutoff:3.500A) Processing helix chain 'V' and resid 301 through 312 Processing helix chain 'V' and resid 320 through 326 Processing helix chain 'a' and resid 3 through 19 removed outlier: 3.831A pdb=" N ILE a 7 " --> pdb=" O LYS a 3 " (cutoff:3.500A) Processing helix chain 'a' and resid 26 through 33 removed outlier: 3.684A pdb=" N VAL a 30 " --> pdb=" O ASP a 26 " (cutoff:3.500A) Processing helix chain 'a' and resid 72 through 87 removed outlier: 3.641A pdb=" N MET a 76 " --> pdb=" O LYS a 72 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N TYR a 77 " --> pdb=" O SER a 73 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N LYS a 85 " --> pdb=" O ASP a 81 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU a 86 " --> pdb=" O GLU a 82 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N PHE a 87 " --> pdb=" O LEU a 83 " (cutoff:3.500A) Processing helix chain 'N' and resid 54 through 66 Processing helix chain 'N' and resid 84 through 96 removed outlier: 4.522A pdb=" N THR N 88 " --> pdb=" O ALA N 84 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N ALA N 89 " --> pdb=" O ASP N 85 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N PHE N 92 " --> pdb=" O THR N 88 " (cutoff:3.500A) Processing helix chain 'N' and resid 107 through 125 removed outlier: 3.629A pdb=" N ASP N 123 " --> pdb=" O ILE N 119 " (cutoff:3.500A) Processing helix chain 'N' and resid 159 through 174 removed outlier: 4.107A pdb=" N SER N 165 " --> pdb=" O ASP N 161 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ARG N 166 " --> pdb=" O GLU N 162 " (cutoff:3.500A) Processing helix chain 'N' and resid 195 through 205 Processing helix chain 'N' and resid 234 through 238 Processing helix chain 'N' and resid 239 through 261 Processing helix chain 'N' and resid 268 through 289 Processing helix chain 'N' and resid 301 through 312 removed outlier: 3.756A pdb=" N GLN N 305 " --> pdb=" O ASP N 301 " (cutoff:3.500A) Processing helix chain 'N' and resid 320 through 327 Processing helix chain 'J' and resid 69 through 82 removed outlier: 3.707A pdb=" N LYS J 73 " --> pdb=" O SER J 69 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N LEU J 74 " --> pdb=" O ARG J 70 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ILE J 75 " --> pdb=" O MET J 71 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N GLU J 77 " --> pdb=" O LYS J 73 " (cutoff:3.500A) removed outlier: 5.401A pdb=" N LYS J 78 " --> pdb=" O LEU J 74 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LYS J 80 " --> pdb=" O GLY J 76 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ARG J 81 " --> pdb=" O GLU J 77 " (cutoff:3.500A) Processing helix chain 'H' and resid 5 through 9 Processing helix chain 'H' and resid 11 through 13 No H-bonds generated for 'chain 'H' and resid 11 through 13' Processing helix chain 'H' and resid 69 through 82 removed outlier: 4.032A pdb=" N LYS H 73 " --> pdb=" O SER H 69 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LEU H 74 " --> pdb=" O ARG H 70 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ILE H 75 " --> pdb=" O MET H 71 " (cutoff:3.500A) removed outlier: 5.967A pdb=" N GLU H 77 " --> pdb=" O LYS H 73 " (cutoff:3.500A) removed outlier: 5.559A pdb=" N LYS H 78 " --> pdb=" O LEU H 74 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N LYS H 80 " --> pdb=" O GLY H 76 " (cutoff:3.500A) Processing helix chain 'K' and resid 5 through 9 Processing helix chain 'K' and resid 11 through 13 No H-bonds generated for 'chain 'K' and resid 11 through 13' Processing helix chain 'K' and resid 69 through 82 removed outlier: 3.587A pdb=" N ILE K 75 " --> pdb=" O MET K 71 " (cutoff:3.500A) removed outlier: 6.083A pdb=" N GLU K 77 " --> pdb=" O LYS K 73 " (cutoff:3.500A) removed outlier: 5.826A pdb=" N LYS K 78 " --> pdb=" O LEU K 74 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LYS K 80 " --> pdb=" O GLY K 76 " (cutoff:3.500A) Processing helix chain 'D' and resid 54 through 66 Processing helix chain 'D' and resid 86 through 96 Processing helix chain 'D' and resid 107 through 125 removed outlier: 3.729A pdb=" N ASP D 123 " --> pdb=" O ILE D 119 " (cutoff:3.500A) Processing helix chain 'D' and resid 163 through 174 Processing helix chain 'D' and resid 195 through 205 Processing helix chain 'D' and resid 234 through 238 Processing helix chain 'D' and resid 239 through 261 removed outlier: 3.621A pdb=" N VAL D 243 " --> pdb=" O LYS D 239 " (cutoff:3.500A) Processing helix chain 'D' and resid 268 through 288 removed outlier: 3.639A pdb=" N LYS D 288 " --> pdb=" O GLU D 284 " (cutoff:3.500A) Processing helix chain 'D' and resid 301 through 313 Processing helix chain 'D' and resid 320 through 327 removed outlier: 3.717A pdb=" N LYS D 325 " --> pdb=" O LEU D 321 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLU D 326 " --> pdb=" O GLN D 322 " (cutoff:3.500A) Processing helix chain 'E' and resid 54 through 66 removed outlier: 4.006A pdb=" N MET E 66 " --> pdb=" O ASN E 62 " (cutoff:3.500A) Processing helix chain 'E' and resid 85 through 96 removed outlier: 4.648A pdb=" N ALA E 89 " --> pdb=" O ASP E 85 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N LEU E 90 " --> pdb=" O ILE E 86 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N THR E 95 " --> pdb=" O ASP E 91 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N LYS E 96 " --> pdb=" O PHE E 92 " (cutoff:3.500A) Processing helix chain 'E' and resid 107 through 124 removed outlier: 4.325A pdb=" N THR E 112 " --> pdb=" O GLU E 108 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N ALA E 113 " --> pdb=" O ALA E 109 " (cutoff:3.500A) Processing helix chain 'E' and resid 159 through 174 removed outlier: 3.982A pdb=" N SER E 165 " --> pdb=" O ASP E 161 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ARG E 166 " --> pdb=" O GLU E 162 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N THR E 174 " --> pdb=" O LEU E 170 " (cutoff:3.500A) Processing helix chain 'E' and resid 195 through 206 removed outlier: 3.755A pdb=" N LYS E 205 " --> pdb=" O SER E 201 " (cutoff:3.500A) Processing helix chain 'E' and resid 235 through 238 Processing helix chain 'E' and resid 239 through 261 removed outlier: 3.632A pdb=" N ASP E 260 " --> pdb=" O VAL E 256 " (cutoff:3.500A) Processing helix chain 'E' and resid 268 through 289 removed outlier: 3.732A pdb=" N SER E 289 " --> pdb=" O GLU E 285 " (cutoff:3.500A) Processing helix chain 'E' and resid 301 through 312 Processing helix chain 'E' and resid 320 through 326 Processing helix chain 'G' and resid 3 through 19 removed outlier: 3.820A pdb=" N ILE G 7 " --> pdb=" O LYS G 3 " (cutoff:3.500A) Processing helix chain 'G' and resid 26 through 33 removed outlier: 3.679A pdb=" N VAL G 30 " --> pdb=" O ASP G 26 " (cutoff:3.500A) Processing helix chain 'G' and resid 72 through 87 removed outlier: 3.635A pdb=" N MET G 76 " --> pdb=" O LYS G 72 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N TYR G 77 " --> pdb=" O SER G 73 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N LYS G 85 " --> pdb=" O ASP G 81 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N LEU G 86 " --> pdb=" O GLU G 82 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N PHE G 87 " --> pdb=" O LEU G 83 " (cutoff:3.500A) Processing helix chain 'A' and resid 54 through 66 Processing helix chain 'A' and resid 86 through 96 removed outlier: 3.662A pdb=" N PHE A 92 " --> pdb=" O THR A 88 " (cutoff:3.500A) Processing helix chain 'A' and resid 107 through 125 removed outlier: 3.640A pdb=" N ASP A 123 " --> pdb=" O ILE A 119 " (cutoff:3.500A) Processing helix chain 'A' and resid 159 through 174 removed outlier: 4.103A pdb=" N SER A 165 " --> pdb=" O ASP A 161 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ARG A 166 " --> pdb=" O GLU A 162 " (cutoff:3.500A) Processing helix chain 'A' and resid 195 through 205 Processing helix chain 'A' and resid 234 through 238 Processing helix chain 'A' and resid 239 through 261 Processing helix chain 'A' and resid 268 through 289 Processing helix chain 'A' and resid 301 through 312 removed outlier: 3.756A pdb=" N GLN A 305 " --> pdb=" O ASP A 301 " (cutoff:3.500A) Processing helix chain 'A' and resid 320 through 327 Processing helix chain 'm' and resid 69 through 82 removed outlier: 3.704A pdb=" N LYS m 73 " --> pdb=" O SER m 69 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LEU m 74 " --> pdb=" O ARG m 70 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ILE m 75 " --> pdb=" O MET m 71 " (cutoff:3.500A) removed outlier: 5.585A pdb=" N GLU m 77 " --> pdb=" O LYS m 73 " (cutoff:3.500A) removed outlier: 5.399A pdb=" N LYS m 78 " --> pdb=" O LEU m 74 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LYS m 80 " --> pdb=" O GLY m 76 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ARG m 81 " --> pdb=" O GLU m 77 " (cutoff:3.500A) Processing helix chain 'j' and resid 5 through 9 Processing helix chain 'j' and resid 11 through 13 No H-bonds generated for 'chain 'j' and resid 11 through 13' Processing helix chain 'j' and resid 69 through 82 removed outlier: 4.010A pdb=" N LYS j 73 " --> pdb=" O SER j 69 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU j 74 " --> pdb=" O ARG j 70 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ILE j 75 " --> pdb=" O MET j 71 " (cutoff:3.500A) removed outlier: 5.965A pdb=" N GLU j 77 " --> pdb=" O LYS j 73 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N LYS j 78 " --> pdb=" O LEU j 74 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LYS j 80 " --> pdb=" O GLY j 76 " (cutoff:3.500A) Processing helix chain 'p' and resid 5 through 9 Processing helix chain 'p' and resid 11 through 13 No H-bonds generated for 'chain 'p' and resid 11 through 13' Processing helix chain 'p' and resid 69 through 82 removed outlier: 3.596A pdb=" N ILE p 75 " --> pdb=" O MET p 71 " (cutoff:3.500A) removed outlier: 6.085A pdb=" N GLU p 77 " --> pdb=" O LYS p 73 " (cutoff:3.500A) removed outlier: 5.827A pdb=" N LYS p 78 " --> pdb=" O LEU p 74 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LYS p 80 " --> pdb=" O GLY p 76 " (cutoff:3.500A) Processing helix chain 'R' and resid 54 through 66 Processing helix chain 'R' and resid 86 through 96 Processing helix chain 'R' and resid 107 through 125 removed outlier: 3.727A pdb=" N ASP R 123 " --> pdb=" O ILE R 119 " (cutoff:3.500A) Processing helix chain 'R' and resid 163 through 174 Processing helix chain 'R' and resid 195 through 205 Processing helix chain 'R' and resid 234 through 238 Processing helix chain 'R' and resid 239 through 261 removed outlier: 3.622A pdb=" N VAL R 243 " --> pdb=" O LYS R 239 " (cutoff:3.500A) Processing helix chain 'R' and resid 268 through 288 removed outlier: 3.634A pdb=" N LYS R 288 " --> pdb=" O GLU R 284 " (cutoff:3.500A) Processing helix chain 'R' and resid 301 through 313 Processing helix chain 'R' and resid 320 through 327 removed outlier: 3.705A pdb=" N LYS R 325 " --> pdb=" O LEU R 321 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLU R 326 " --> pdb=" O GLN R 322 " (cutoff:3.500A) Processing helix chain 'W' and resid 54 through 66 removed outlier: 3.989A pdb=" N MET W 66 " --> pdb=" O ASN W 62 " (cutoff:3.500A) Processing helix chain 'W' and resid 85 through 96 removed outlier: 4.651A pdb=" N ALA W 89 " --> pdb=" O ASP W 85 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU W 90 " --> pdb=" O ILE W 86 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N THR W 95 " --> pdb=" O ASP W 91 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LYS W 96 " --> pdb=" O PHE W 92 " (cutoff:3.500A) Processing helix chain 'W' and resid 107 through 124 removed outlier: 4.324A pdb=" N THR W 112 " --> pdb=" O GLU W 108 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N ALA W 113 " --> pdb=" O ALA W 109 " (cutoff:3.500A) Processing helix chain 'W' and resid 159 through 174 removed outlier: 3.952A pdb=" N SER W 165 " --> pdb=" O ASP W 161 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N ARG W 166 " --> pdb=" O GLU W 162 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N THR W 174 " --> pdb=" O LEU W 170 " (cutoff:3.500A) Processing helix chain 'W' and resid 195 through 206 removed outlier: 3.756A pdb=" N LYS W 205 " --> pdb=" O SER W 201 " (cutoff:3.500A) Processing helix chain 'W' and resid 235 through 238 Processing helix chain 'W' and resid 239 through 261 removed outlier: 3.637A pdb=" N ASP W 260 " --> pdb=" O VAL W 256 " (cutoff:3.500A) Processing helix chain 'W' and resid 268 through 289 removed outlier: 3.733A pdb=" N SER W 289 " --> pdb=" O GLU W 285 " (cutoff:3.500A) Processing helix chain 'W' and resid 301 through 312 Processing helix chain 'W' and resid 320 through 326 Processing helix chain 'b' and resid 3 through 19 removed outlier: 3.831A pdb=" N ILE b 7 " --> pdb=" O LYS b 3 " (cutoff:3.500A) Processing helix chain 'b' and resid 26 through 33 removed outlier: 3.687A pdb=" N VAL b 30 " --> pdb=" O ASP b 26 " (cutoff:3.500A) Processing helix chain 'b' and resid 72 through 87 removed outlier: 3.637A pdb=" N MET b 76 " --> pdb=" O LYS b 72 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N TYR b 77 " --> pdb=" O SER b 73 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N LYS b 85 " --> pdb=" O ASP b 81 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N LEU b 86 " --> pdb=" O GLU b 82 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N PHE b 87 " --> pdb=" O LEU b 83 " (cutoff:3.500A) Processing helix chain 'O' and resid 54 through 66 Processing helix chain 'O' and resid 84 through 96 removed outlier: 4.519A pdb=" N THR O 88 " --> pdb=" O ALA O 84 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N ALA O 89 " --> pdb=" O ASP O 85 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N PHE O 92 " --> pdb=" O THR O 88 " (cutoff:3.500A) Processing helix chain 'O' and resid 107 through 125 removed outlier: 3.634A pdb=" N ASP O 123 " --> pdb=" O ILE O 119 " (cutoff:3.500A) Processing helix chain 'O' and resid 159 through 174 removed outlier: 4.097A pdb=" N SER O 165 " --> pdb=" O ASP O 161 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N ARG O 166 " --> pdb=" O GLU O 162 " (cutoff:3.500A) Processing helix chain 'O' and resid 195 through 205 Processing helix chain 'O' and resid 234 through 238 Processing helix chain 'O' and resid 239 through 261 Processing helix chain 'O' and resid 268 through 289 Processing helix chain 'O' and resid 301 through 312 removed outlier: 3.751A pdb=" N GLN O 305 " --> pdb=" O ASP O 301 " (cutoff:3.500A) Processing helix chain 'O' and resid 320 through 327 Processing helix chain 'c' and resid 69 through 82 removed outlier: 3.708A pdb=" N LYS c 73 " --> pdb=" O SER c 69 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU c 74 " --> pdb=" O ARG c 70 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ILE c 75 " --> pdb=" O MET c 71 " (cutoff:3.500A) removed outlier: 5.598A pdb=" N GLU c 77 " --> pdb=" O LYS c 73 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N LYS c 78 " --> pdb=" O LEU c 74 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LYS c 80 " --> pdb=" O GLY c 76 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ARG c 81 " --> pdb=" O GLU c 77 " (cutoff:3.500A) Processing helix chain 'Y' and resid 5 through 9 Processing helix chain 'Y' and resid 11 through 13 No H-bonds generated for 'chain 'Y' and resid 11 through 13' Processing helix chain 'Y' and resid 69 through 82 removed outlier: 4.011A pdb=" N LYS Y 73 " --> pdb=" O SER Y 69 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LEU Y 74 " --> pdb=" O ARG Y 70 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ILE Y 75 " --> pdb=" O MET Y 71 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N GLU Y 77 " --> pdb=" O LYS Y 73 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N LYS Y 78 " --> pdb=" O LEU Y 74 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N LYS Y 80 " --> pdb=" O GLY Y 76 " (cutoff:3.500A) Processing helix chain 'e' and resid 5 through 9 Processing helix chain 'e' and resid 11 through 13 No H-bonds generated for 'chain 'e' and resid 11 through 13' Processing helix chain 'e' and resid 69 through 82 removed outlier: 3.599A pdb=" N ILE e 75 " --> pdb=" O MET e 71 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N GLU e 77 " --> pdb=" O LYS e 73 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N LYS e 78 " --> pdb=" O LEU e 74 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LYS e 80 " --> pdb=" O GLY e 76 " (cutoff:3.500A) Processing helix chain 'S' and resid 54 through 66 Processing helix chain 'S' and resid 86 through 96 Processing helix chain 'S' and resid 107 through 125 removed outlier: 3.721A pdb=" N ASP S 123 " --> pdb=" O ILE S 119 " (cutoff:3.500A) Processing helix chain 'S' and resid 163 through 174 removed outlier: 3.505A pdb=" N THR S 174 " --> pdb=" O LEU S 170 " (cutoff:3.500A) Processing helix chain 'S' and resid 195 through 205 Processing helix chain 'S' and resid 234 through 238 Processing helix chain 'S' and resid 239 through 261 removed outlier: 3.646A pdb=" N VAL S 243 " --> pdb=" O LYS S 239 " (cutoff:3.500A) Processing helix chain 'S' and resid 268 through 288 removed outlier: 3.641A pdb=" N LYS S 288 " --> pdb=" O GLU S 284 " (cutoff:3.500A) Processing helix chain 'S' and resid 301 through 313 Processing helix chain 'S' and resid 320 through 327 removed outlier: 3.712A pdb=" N LYS S 325 " --> pdb=" O LEU S 321 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLU S 326 " --> pdb=" O GLN S 322 " (cutoff:3.500A) Processing helix chain 'T' and resid 54 through 66 removed outlier: 3.994A pdb=" N MET T 66 " --> pdb=" O ASN T 62 " (cutoff:3.500A) Processing helix chain 'T' and resid 85 through 96 removed outlier: 4.644A pdb=" N ALA T 89 " --> pdb=" O ASP T 85 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N LEU T 90 " --> pdb=" O ILE T 86 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N THR T 95 " --> pdb=" O ASP T 91 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N LYS T 96 " --> pdb=" O PHE T 92 " (cutoff:3.500A) Processing helix chain 'T' and resid 107 through 124 removed outlier: 4.324A pdb=" N THR T 112 " --> pdb=" O GLU T 108 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N ALA T 113 " --> pdb=" O ALA T 109 " (cutoff:3.500A) Processing helix chain 'T' and resid 159 through 174 removed outlier: 3.960A pdb=" N SER T 165 " --> pdb=" O ASP T 161 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ARG T 166 " --> pdb=" O GLU T 162 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N THR T 174 " --> pdb=" O LEU T 170 " (cutoff:3.500A) Processing helix chain 'T' and resid 195 through 206 removed outlier: 3.761A pdb=" N LYS T 205 " --> pdb=" O SER T 201 " (cutoff:3.500A) Processing helix chain 'T' and resid 235 through 238 Processing helix chain 'T' and resid 239 through 261 removed outlier: 3.632A pdb=" N ASP T 260 " --> pdb=" O VAL T 256 " (cutoff:3.500A) Processing helix chain 'T' and resid 268 through 289 removed outlier: 3.738A pdb=" N SER T 289 " --> pdb=" O GLU T 285 " (cutoff:3.500A) Processing helix chain 'T' and resid 301 through 312 Processing helix chain 'T' and resid 320 through 326 Processing helix chain 'X' and resid 3 through 19 removed outlier: 3.832A pdb=" N ILE X 7 " --> pdb=" O LYS X 3 " (cutoff:3.500A) Processing helix chain 'X' and resid 26 through 33 removed outlier: 3.683A pdb=" N VAL X 30 " --> pdb=" O ASP X 26 " (cutoff:3.500A) Processing helix chain 'X' and resid 72 through 87 removed outlier: 3.648A pdb=" N MET X 76 " --> pdb=" O LYS X 72 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N TYR X 77 " --> pdb=" O SER X 73 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N LYS X 85 " --> pdb=" O ASP X 81 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N LEU X 86 " --> pdb=" O GLU X 82 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N PHE X 87 " --> pdb=" O LEU X 83 " (cutoff:3.500A) Processing helix chain 'L' and resid 54 through 66 Processing helix chain 'L' and resid 84 through 96 removed outlier: 4.522A pdb=" N THR L 88 " --> pdb=" O ALA L 84 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N ALA L 89 " --> pdb=" O ASP L 85 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N PHE L 92 " --> pdb=" O THR L 88 " (cutoff:3.500A) Processing helix chain 'L' and resid 107 through 125 removed outlier: 3.628A pdb=" N ASP L 123 " --> pdb=" O ILE L 119 " (cutoff:3.500A) Processing helix chain 'L' and resid 159 through 174 removed outlier: 4.105A pdb=" N SER L 165 " --> pdb=" O ASP L 161 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N ARG L 166 " --> pdb=" O GLU L 162 " (cutoff:3.500A) Processing helix chain 'L' and resid 195 through 205 Processing helix chain 'L' and resid 234 through 238 Processing helix chain 'L' and resid 239 through 261 Processing helix chain 'L' and resid 268 through 289 Processing helix chain 'L' and resid 301 through 312 removed outlier: 3.754A pdb=" N GLN L 305 " --> pdb=" O ASP L 301 " (cutoff:3.500A) Processing helix chain 'L' and resid 320 through 327 Processing sheet with id=AA1, first strand: chain 'h' and resid 22 through 23 removed outlier: 5.778A pdb=" N PHE h 87 " --> pdb=" O ASN h 108 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N GLU h 135 " --> pdb=" O LYS h 107 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N ILE h 109 " --> pdb=" O PHE h 133 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N PHE h 133 " --> pdb=" O ILE h 109 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N PHE h 111 " --> pdb=" O PHE h 131 " (cutoff:3.500A) removed outlier: 6.471A pdb=" N PHE h 131 " --> pdb=" O PHE h 111 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N PHE h 133 " --> pdb=" O GLY h 58 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N GLY h 58 " --> pdb=" O PHE h 133 " (cutoff:3.500A) removed outlier: 8.528A pdb=" N GLU h 135 " --> pdb=" O TYR h 56 " (cutoff:3.500A) removed outlier: 12.317A pdb=" N TYR h 56 " --> pdb=" O GLU h 135 " (cutoff:3.500A) removed outlier: 18.850A pdb=" N ASP h 137 " --> pdb=" O MET h 54 " (cutoff:3.500A) removed outlier: 21.938A pdb=" N MET h 54 " --> pdb=" O ASP h 137 " (cutoff:3.500A) removed outlier: 27.053A pdb=" N LEU h 139 " --> pdb=" O LYS h 52 " (cutoff:3.500A) removed outlier: 30.249A pdb=" N LYS h 52 " --> pdb=" O LEU h 139 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N THR h 51 " --> pdb=" O ILE h 41 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N ILE h 41 " --> pdb=" O THR h 51 " (cutoff:3.500A) removed outlier: 5.943A pdb=" N TYR h 53 " --> pdb=" O GLU h 39 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N GLU h 39 " --> pdb=" O TYR h 53 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLY h 55 " --> pdb=" O THR h 37 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ALA k 117 " --> pdb=" O ALA h 32 " (cutoff:3.500A) removed outlier: 7.143A pdb=" N MET h 34 " --> pdb=" O THR k 115 " (cutoff:3.500A) removed outlier: 5.472A pdb=" N THR k 115 " --> pdb=" O MET h 34 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N PHE h 36 " --> pdb=" O ASP k 113 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N ASP k 113 " --> pdb=" O PHE h 36 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'h' and resid 113 through 120 removed outlier: 6.330A pdb=" N ASP h 113 " --> pdb=" O PHE c 36 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N PHE c 36 " --> pdb=" O ASP h 113 " (cutoff:3.500A) removed outlier: 5.443A pdb=" N THR h 115 " --> pdb=" O MET c 34 " (cutoff:3.500A) removed outlier: 7.113A pdb=" N MET c 34 " --> pdb=" O THR h 115 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ALA h 117 " --> pdb=" O ALA c 32 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N PHE c 30 " --> pdb=" O TRP h 119 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N GLY c 55 " --> pdb=" O THR c 37 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N GLU c 39 " --> pdb=" O TYR c 53 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N TYR c 53 " --> pdb=" O GLU c 39 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N ILE c 41 " --> pdb=" O THR c 51 " (cutoff:3.500A) removed outlier: 5.031A pdb=" N THR c 51 " --> pdb=" O ILE c 41 " (cutoff:3.500A) removed outlier: 30.244A pdb=" N LYS c 52 " --> pdb=" O LEU c 139 " (cutoff:3.500A) removed outlier: 27.044A pdb=" N LEU c 139 " --> pdb=" O LYS c 52 " (cutoff:3.500A) removed outlier: 21.911A pdb=" N MET c 54 " --> pdb=" O ASP c 137 " (cutoff:3.500A) removed outlier: 18.873A pdb=" N ASP c 137 " --> pdb=" O MET c 54 " (cutoff:3.500A) removed outlier: 12.321A pdb=" N TYR c 56 " --> pdb=" O GLU c 135 " (cutoff:3.500A) removed outlier: 8.504A pdb=" N GLU c 135 " --> pdb=" O TYR c 56 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLY c 58 " --> pdb=" O PHE c 133 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N PHE c 133 " --> pdb=" O GLY c 58 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N PHE c 131 " --> pdb=" O PHE c 111 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N PHE c 111 " --> pdb=" O PHE c 131 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N PHE c 133 " --> pdb=" O ILE c 109 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ILE c 109 " --> pdb=" O PHE c 133 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N GLU c 135 " --> pdb=" O LYS c 107 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU c 102 " --> pdb=" O LEU c 93 " (cutoff:3.500A) removed outlier: 5.804A pdb=" N PHE c 87 " --> pdb=" O ASN c 108 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'd' and resid 15 through 19 removed outlier: 4.617A pdb=" N LEU d 17 " --> pdb=" O VAL d 24 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'd' and resid 22 through 24 current: chain 'd' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'd' and resid 50 through 65 current: chain 'd' and resid 102 through 111 Processing sheet with id=AA4, first strand: chain 'd' and resid 113 through 120 WARNING: can't find start of bonding for strands! previous: chain 'd' and resid 113 through 120 current: chain 'Y' and resid 22 through 24 WARNING: can't find start of bonding for strands! previous: chain 'Y' and resid 22 through 24 current: chain 'Y' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'Y' and resid 50 through 65 current: chain 'Y' and resid 102 through 111 Processing sheet with id=AA5, first strand: chain 'i' and resid 15 through 19 removed outlier: 4.416A pdb=" N LEU i 17 " --> pdb=" O VAL i 24 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'i' and resid 22 through 24 current: chain 'i' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'i' and resid 50 through 65 current: chain 'i' and resid 102 through 111 Processing sheet with id=AA6, first strand: chain 'i' and resid 113 through 120 WARNING: can't find start of bonding for strands! previous: chain 'i' and resid 113 through 120 current: chain 'e' and resid 22 through 24 WARNING: can't find start of bonding for strands! previous: chain 'e' and resid 22 through 24 current: chain 'e' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'e' and resid 50 through 65 current: chain 'e' and resid 102 through 111 Processing sheet with id=AA7, first strand: chain 'C' and resid 8 through 13 removed outlier: 3.515A pdb=" N ASN C 9 " --> pdb=" O ILE S 348 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR L 297 " --> pdb=" O LYS L 338 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 39 through 40 removed outlier: 3.553A pdb=" N TYR C 100 " --> pdb=" O ILE C 27 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N CYS C 102 " --> pdb=" O ALA C 29 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N VAL C 31 " --> pdb=" O CYS C 102 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 131 through 133 Processing sheet with id=AB1, first strand: chain 'C' and resid 157 through 158 removed outlier: 7.449A pdb=" N LEU C 152 " --> pdb=" O VAL C 189 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 210 through 213 removed outlier: 3.634A pdb=" N ILE C 211 " --> pdb=" O ARG C 218 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLU C 213 " --> pdb=" O ALA C 216 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ALA C 216 " --> pdb=" O GLU C 213 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 297 through 300 removed outlier: 6.278A pdb=" N VAL C 333 " --> pdb=" O ASP F 349 " (cutoff:3.500A) removed outlier: 8.185A pdb=" N SER F 351 " --> pdb=" O VAL C 333 " (cutoff:3.500A) removed outlier: 7.009A pdb=" N LEU C 335 " --> pdb=" O SER F 351 " (cutoff:3.500A) removed outlier: 8.840A pdb=" N GLU F 353 " --> pdb=" O LEU C 335 " (cutoff:3.500A) removed outlier: 7.479A pdb=" N ALA C 337 " --> pdb=" O GLU F 353 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN U 9 " --> pdb=" O ILE F 348 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 297 through 299 removed outlier: 3.570A pdb=" N THR B 297 " --> pdb=" O LYS B 338 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ILE C 348 " --> pdb=" O ASN P 9 " (cutoff:3.500A) removed outlier: 8.156A pdb=" N SER P 11 " --> pdb=" O ILE C 348 " (cutoff:3.500A) removed outlier: 7.110A pdb=" N LEU C 350 " --> pdb=" O SER P 11 " (cutoff:3.500A) removed outlier: 7.929A pdb=" N LYS P 13 " --> pdb=" O LEU C 350 " (cutoff:3.500A) removed outlier: 5.922A pdb=" N ILE C 352 " --> pdb=" O LYS P 13 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'F' and resid 8 through 13 removed outlier: 6.189A pdb=" N ASN F 9 " --> pdb=" O LEU T 350 " (cutoff:3.500A) removed outlier: 7.720A pdb=" N ILE T 352 " --> pdb=" O ASN F 9 " (cutoff:3.500A) removed outlier: 5.951A pdb=" N SER F 11 " --> pdb=" O ILE T 352 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N VAL S 333 " --> pdb=" O ASP T 349 " (cutoff:3.500A) removed outlier: 8.192A pdb=" N SER T 351 " --> pdb=" O VAL S 333 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU S 335 " --> pdb=" O SER T 351 " (cutoff:3.500A) removed outlier: 8.839A pdb=" N GLU T 353 " --> pdb=" O LEU S 335 " (cutoff:3.500A) removed outlier: 7.471A pdb=" N ALA S 337 " --> pdb=" O GLU T 353 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'F' and resid 39 through 40 removed outlier: 5.975A pdb=" N ILE F 28 " --> pdb=" O LEU F 76 " (cutoff:3.500A) removed outlier: 7.425A pdb=" N TYR F 78 " --> pdb=" O ILE F 28 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N MET F 30 " --> pdb=" O TYR F 78 " (cutoff:3.500A) removed outlier: 7.203A pdb=" N ILE F 80 " --> pdb=" O MET F 30 " (cutoff:3.500A) removed outlier: 5.836A pdb=" N LEU F 32 " --> pdb=" O ILE F 80 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N VAL F 31 " --> pdb=" O CYS F 102 " (cutoff:3.500A) removed outlier: 6.791A pdb=" N LEU F 101 " --> pdb=" O VAL F 132 " (cutoff:3.500A) removed outlier: 6.034A pdb=" N ALA F 131 " --> pdb=" O ILE F 144 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'F' and resid 209 through 213 removed outlier: 4.790A pdb=" N ILE F 209 " --> pdb=" O ALA F 220 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ALA F 220 " --> pdb=" O ILE F 209 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLU F 213 " --> pdb=" O ALA F 216 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ALA F 216 " --> pdb=" O GLU F 213 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 297 through 300 removed outlier: 6.826A pdb=" N LEU F 335 " --> pdb=" O ASN I 144 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'I' and resid 23 through 24 removed outlier: 3.534A pdb=" N VAL I 40 " --> pdb=" O PHE I 24 " (cutoff:3.500A) removed outlier: 6.199A pdb=" N PHE I 38 " --> pdb=" O LEU I 66 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N LEU I 66 " --> pdb=" O PHE I 38 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N VAL I 40 " --> pdb=" O LYS I 64 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N LYS I 64 " --> pdb=" O VAL I 40 " (cutoff:3.500A) removed outlier: 5.490A pdb=" N ILE I 42 " --> pdb=" O SER I 62 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N SER I 62 " --> pdb=" O ILE I 42 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N SER I 44 " --> pdb=" O VAL I 60 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 54 through 66 current: chain 'I' and resid 96 through 110 removed outlier: 14.042A pdb=" N ARG I 96 " --> pdb=" O SER I 127 " (cutoff:3.500A) removed outlier: 12.744A pdb=" N SER I 127 " --> pdb=" O ARG I 96 " (cutoff:3.500A) removed outlier: 9.764A pdb=" N LEU I 98 " --> pdb=" O LEU I 125 " (cutoff:3.500A) removed outlier: 9.922A pdb=" N LEU I 125 " --> pdb=" O LEU I 98 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N ILE I 100 " --> pdb=" O ASN I 123 " (cutoff:3.500A) removed outlier: 7.276A pdb=" N ASN I 123 " --> pdb=" O ILE I 100 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N LYS I 102 " --> pdb=" O THR I 121 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LYS I 108 " --> pdb=" O VAL I 115 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 113 through 127 current: chain 'Z' and resid 37 through 49 removed outlier: 6.200A pdb=" N PHE Z 38 " --> pdb=" O LEU Z 66 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N LEU Z 66 " --> pdb=" O PHE Z 38 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N VAL Z 40 " --> pdb=" O LYS Z 64 " (cutoff:3.500A) removed outlier: 7.428A pdb=" N LYS Z 64 " --> pdb=" O VAL Z 40 " (cutoff:3.500A) removed outlier: 5.485A pdb=" N ILE Z 42 " --> pdb=" O SER Z 62 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N SER Z 62 " --> pdb=" O ILE Z 42 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N SER Z 44 " --> pdb=" O VAL Z 60 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'Z' and resid 54 through 66 current: chain 'Z' and resid 96 through 110 removed outlier: 14.041A pdb=" N ARG Z 96 " --> pdb=" O SER Z 127 " (cutoff:3.500A) removed outlier: 12.724A pdb=" N SER Z 127 " --> pdb=" O ARG Z 96 " (cutoff:3.500A) removed outlier: 9.754A pdb=" N LEU Z 98 " --> pdb=" O LEU Z 125 " (cutoff:3.500A) removed outlier: 9.901A pdb=" N LEU Z 125 " --> pdb=" O LEU Z 98 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N ILE Z 100 " --> pdb=" O ASN Z 123 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N ASN Z 123 " --> pdb=" O ILE Z 100 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N LYS Z 102 " --> pdb=" O THR Z 121 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS Z 108 " --> pdb=" O VAL Z 115 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'Z' and resid 113 through 127 current: chain 'a' and resid 37 through 49 removed outlier: 6.194A pdb=" N PHE a 38 " --> pdb=" O LEU a 66 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N LEU a 66 " --> pdb=" O PHE a 38 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N VAL a 40 " --> pdb=" O LYS a 64 " (cutoff:3.500A) removed outlier: 7.435A pdb=" N LYS a 64 " --> pdb=" O VAL a 40 " (cutoff:3.500A) removed outlier: 5.495A pdb=" N ILE a 42 " --> pdb=" O SER a 62 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N SER a 62 " --> pdb=" O ILE a 42 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N SER a 44 " --> pdb=" O VAL a 60 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'a' and resid 54 through 66 current: chain 'a' and resid 96 through 110 removed outlier: 14.048A pdb=" N ARG a 96 " --> pdb=" O SER a 127 " (cutoff:3.500A) removed outlier: 12.738A pdb=" N SER a 127 " --> pdb=" O ARG a 96 " (cutoff:3.500A) removed outlier: 9.764A pdb=" N LEU a 98 " --> pdb=" O LEU a 125 " (cutoff:3.500A) removed outlier: 9.916A pdb=" N LEU a 125 " --> pdb=" O LEU a 98 " (cutoff:3.500A) removed outlier: 6.087A pdb=" N ILE a 100 " --> pdb=" O ASN a 123 " (cutoff:3.500A) removed outlier: 7.297A pdb=" N ASN a 123 " --> pdb=" O ILE a 100 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N LYS a 102 " --> pdb=" O THR a 121 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LYS a 108 " --> pdb=" O VAL a 115 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'a' and resid 113 through 127 current: chain 'G' and resid 37 through 49 removed outlier: 6.197A pdb=" N PHE G 38 " --> pdb=" O LEU G 66 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N LEU G 66 " --> pdb=" O PHE G 38 " (cutoff:3.500A) removed outlier: 5.543A pdb=" N VAL G 40 " --> pdb=" O LYS G 64 " (cutoff:3.500A) removed outlier: 7.439A pdb=" N LYS G 64 " --> pdb=" O VAL G 40 " (cutoff:3.500A) removed outlier: 5.492A pdb=" N ILE G 42 " --> pdb=" O SER G 62 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N SER G 62 " --> pdb=" O ILE G 42 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N SER G 44 " --> pdb=" O VAL G 60 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 54 through 66 current: chain 'G' and resid 96 through 110 removed outlier: 14.041A pdb=" N ARG G 96 " --> pdb=" O SER G 127 " (cutoff:3.500A) removed outlier: 12.741A pdb=" N SER G 127 " --> pdb=" O ARG G 96 " (cutoff:3.500A) removed outlier: 9.759A pdb=" N LEU G 98 " --> pdb=" O LEU G 125 " (cutoff:3.500A) removed outlier: 9.918A pdb=" N LEU G 125 " --> pdb=" O LEU G 98 " (cutoff:3.500A) removed outlier: 6.083A pdb=" N ILE G 100 " --> pdb=" O ASN G 123 " (cutoff:3.500A) removed outlier: 7.276A pdb=" N ASN G 123 " --> pdb=" O ILE G 100 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N LYS G 102 " --> pdb=" O THR G 121 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LYS G 108 " --> pdb=" O VAL G 115 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 113 through 127 current: chain 'b' and resid 37 through 49 removed outlier: 6.201A pdb=" N PHE b 38 " --> pdb=" O LEU b 66 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N LEU b 66 " --> pdb=" O PHE b 38 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N VAL b 40 " --> pdb=" O LYS b 64 " (cutoff:3.500A) removed outlier: 7.428A pdb=" N LYS b 64 " --> pdb=" O VAL b 40 " (cutoff:3.500A) removed outlier: 5.485A pdb=" N ILE b 42 " --> pdb=" O SER b 62 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N SER b 62 " --> pdb=" O ILE b 42 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER b 44 " --> pdb=" O VAL b 60 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'b' and resid 54 through 66 current: chain 'b' and resid 96 through 110 removed outlier: 14.039A pdb=" N ARG b 96 " --> pdb=" O SER b 127 " (cutoff:3.500A) removed outlier: 12.722A pdb=" N SER b 127 " --> pdb=" O ARG b 96 " (cutoff:3.500A) removed outlier: 9.757A pdb=" N LEU b 98 " --> pdb=" O LEU b 125 " (cutoff:3.500A) removed outlier: 9.901A pdb=" N LEU b 125 " --> pdb=" O LEU b 98 " (cutoff:3.500A) removed outlier: 6.076A pdb=" N ILE b 100 " --> pdb=" O ASN b 123 " (cutoff:3.500A) removed outlier: 7.289A pdb=" N ASN b 123 " --> pdb=" O ILE b 100 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N LYS b 102 " --> pdb=" O THR b 121 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS b 108 " --> pdb=" O VAL b 115 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'b' and resid 113 through 127 current: chain 'X' and resid 37 through 49 removed outlier: 6.192A pdb=" N PHE X 38 " --> pdb=" O LEU X 66 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N LEU X 66 " --> pdb=" O PHE X 38 " (cutoff:3.500A) removed outlier: 5.543A pdb=" N VAL X 40 " --> pdb=" O LYS X 64 " (cutoff:3.500A) removed outlier: 7.433A pdb=" N LYS X 64 " --> pdb=" O VAL X 40 " (cutoff:3.500A) removed outlier: 5.494A pdb=" N ILE X 42 " --> pdb=" O SER X 62 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N SER X 62 " --> pdb=" O ILE X 42 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N SER X 44 " --> pdb=" O VAL X 60 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'X' and resid 54 through 66 current: chain 'X' and resid 96 through 110 removed outlier: 14.045A pdb=" N ARG X 96 " --> pdb=" O SER X 127 " (cutoff:3.500A) removed outlier: 12.733A pdb=" N SER X 127 " --> pdb=" O ARG X 96 " (cutoff:3.500A) removed outlier: 9.760A pdb=" N LEU X 98 " --> pdb=" O LEU X 125 " (cutoff:3.500A) removed outlier: 9.912A pdb=" N LEU X 125 " --> pdb=" O LEU X 98 " (cutoff:3.500A) removed outlier: 6.086A pdb=" N ILE X 100 " --> pdb=" O ASN X 123 " (cutoff:3.500A) removed outlier: 7.294A pdb=" N ASN X 123 " --> pdb=" O ILE X 100 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N LYS X 102 " --> pdb=" O THR X 121 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LYS X 108 " --> pdb=" O VAL X 115 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 8 through 13 removed outlier: 6.309A pdb=" N ASN B 9 " --> pdb=" O LEU L 350 " (cutoff:3.500A) removed outlier: 7.695A pdb=" N ILE L 352 " --> pdb=" O ASN B 9 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N SER B 11 " --> pdb=" O ILE L 352 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC1 Processing sheet with id=AC2, first strand: chain 'B' and resid 39 through 40 removed outlier: 3.706A pdb=" N TYR B 100 " --> pdb=" O ILE B 27 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N CYS B 102 " --> pdb=" O ALA B 29 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N LEU B 101 " --> pdb=" O VAL B 132 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N ALA B 131 " --> pdb=" O ILE B 144 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 157 through 158 removed outlier: 3.549A pdb=" N VAL B 151 " --> pdb=" O TYR B 158 " (cutoff:3.500A) removed outlier: 7.583A pdb=" N LEU B 152 " --> pdb=" O VAL B 189 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 210 through 212 removed outlier: 3.565A pdb=" N ILE B 211 " --> pdb=" O ARG B 218 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 348 through 353 removed outlier: 3.689A pdb=" N ASN M 9 " --> pdb=" O ILE B 348 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU B 350 " --> pdb=" O ASN M 9 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'k' and resid 22 through 23 removed outlier: 5.786A pdb=" N PHE k 87 " --> pdb=" O ASN k 108 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLU k 102 " --> pdb=" O LEU k 93 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLU k 135 " --> pdb=" O LYS k 107 " (cutoff:3.500A) removed outlier: 7.119A pdb=" N ILE k 109 " --> pdb=" O PHE k 133 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N PHE k 133 " --> pdb=" O ILE k 109 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N PHE k 111 " --> pdb=" O PHE k 131 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N PHE k 131 " --> pdb=" O PHE k 111 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N PHE k 133 " --> pdb=" O GLY k 58 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLY k 58 " --> pdb=" O PHE k 133 " (cutoff:3.500A) removed outlier: 8.494A pdb=" N GLU k 135 " --> pdb=" O TYR k 56 " (cutoff:3.500A) removed outlier: 12.304A pdb=" N TYR k 56 " --> pdb=" O GLU k 135 " (cutoff:3.500A) removed outlier: 18.832A pdb=" N ASP k 137 " --> pdb=" O MET k 54 " (cutoff:3.500A) removed outlier: 21.905A pdb=" N MET k 54 " --> pdb=" O ASP k 137 " (cutoff:3.500A) removed outlier: 27.044A pdb=" N LEU k 139 " --> pdb=" O LYS k 52 " (cutoff:3.500A) removed outlier: 30.243A pdb=" N LYS k 52 " --> pdb=" O LEU k 139 " (cutoff:3.500A) removed outlier: 5.021A pdb=" N THR k 51 " --> pdb=" O ILE k 41 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N ILE k 41 " --> pdb=" O THR k 51 " (cutoff:3.500A) removed outlier: 5.935A pdb=" N TYR k 53 " --> pdb=" O GLU k 39 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N GLU k 39 " --> pdb=" O TYR k 53 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLY k 55 " --> pdb=" O THR k 37 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ALA l 117 " --> pdb=" O ALA k 32 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N MET k 34 " --> pdb=" O THR l 115 " (cutoff:3.500A) removed outlier: 5.439A pdb=" N THR l 115 " --> pdb=" O MET k 34 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N PHE k 36 " --> pdb=" O ASP l 113 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N ASP l 113 " --> pdb=" O PHE k 36 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'f' and resid 15 through 19 removed outlier: 4.617A pdb=" N LEU f 17 " --> pdb=" O VAL f 24 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'f' and resid 22 through 24 current: chain 'f' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'f' and resid 50 through 65 current: chain 'f' and resid 102 through 111 Processing sheet with id=AC8, first strand: chain 'n' and resid 15 through 19 removed outlier: 4.434A pdb=" N LEU n 17 " --> pdb=" O VAL n 24 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'n' and resid 22 through 24 current: chain 'n' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'n' and resid 50 through 65 current: chain 'n' and resid 102 through 111 Processing sheet with id=AC9, first strand: chain 'P' and resid 39 through 40 removed outlier: 3.556A pdb=" N TYR P 100 " --> pdb=" O ILE P 27 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N CYS P 102 " --> pdb=" O ALA P 29 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N VAL P 31 " --> pdb=" O CYS P 102 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'P' and resid 131 through 133 Processing sheet with id=AD2, first strand: chain 'P' and resid 157 through 158 removed outlier: 7.417A pdb=" N LEU P 152 " --> pdb=" O VAL P 189 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'P' and resid 210 through 213 removed outlier: 3.637A pdb=" N ILE P 211 " --> pdb=" O ARG P 218 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLU P 213 " --> pdb=" O ALA P 216 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ALA P 216 " --> pdb=" O GLU P 213 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'P' and resid 297 through 300 removed outlier: 6.279A pdb=" N VAL P 333 " --> pdb=" O ASP U 349 " (cutoff:3.500A) removed outlier: 8.186A pdb=" N SER U 351 " --> pdb=" O VAL P 333 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N LEU P 335 " --> pdb=" O SER U 351 " (cutoff:3.500A) removed outlier: 8.825A pdb=" N GLU U 353 " --> pdb=" O LEU P 335 " (cutoff:3.500A) removed outlier: 7.470A pdb=" N ALA P 337 " --> pdb=" O GLU U 353 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ASN V 9 " --> pdb=" O ILE U 348 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'M' and resid 297 through 300 removed outlier: 3.572A pdb=" N THR M 297 " --> pdb=" O LYS M 338 " (cutoff:3.500A) removed outlier: 6.915A pdb=" N ILE P 348 " --> pdb=" O ASN Q 9 " (cutoff:3.500A) removed outlier: 8.189A pdb=" N SER Q 11 " --> pdb=" O ILE P 348 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N LEU P 350 " --> pdb=" O SER Q 11 " (cutoff:3.500A) removed outlier: 7.968A pdb=" N LYS Q 13 " --> pdb=" O LEU P 350 " (cutoff:3.500A) removed outlier: 5.954A pdb=" N ILE P 352 " --> pdb=" O LYS Q 13 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'U' and resid 39 through 40 removed outlier: 5.971A pdb=" N ILE U 28 " --> pdb=" O LEU U 76 " (cutoff:3.500A) removed outlier: 7.426A pdb=" N TYR U 78 " --> pdb=" O ILE U 28 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N MET U 30 " --> pdb=" O TYR U 78 " (cutoff:3.500A) removed outlier: 7.218A pdb=" N ILE U 80 " --> pdb=" O MET U 30 " (cutoff:3.500A) removed outlier: 5.873A pdb=" N LEU U 32 " --> pdb=" O ILE U 80 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL U 31 " --> pdb=" O CYS U 102 " (cutoff:3.500A) removed outlier: 6.779A pdb=" N LEU U 101 " --> pdb=" O VAL U 132 " (cutoff:3.500A) removed outlier: 6.033A pdb=" N ALA U 131 " --> pdb=" O ILE U 144 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'U' and resid 209 through 213 removed outlier: 4.783A pdb=" N ILE U 209 " --> pdb=" O ALA U 220 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALA U 220 " --> pdb=" O ILE U 209 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N GLU U 213 " --> pdb=" O ALA U 216 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ALA U 216 " --> pdb=" O GLU U 213 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'U' and resid 297 through 300 removed outlier: 6.817A pdb=" N LEU U 335 " --> pdb=" O ASN Z 144 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'M' and resid 39 through 40 removed outlier: 3.708A pdb=" N TYR M 100 " --> pdb=" O ILE M 27 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS M 102 " --> pdb=" O ALA M 29 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N LEU M 101 " --> pdb=" O VAL M 132 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N ALA M 131 " --> pdb=" O ILE M 144 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'M' and resid 157 through 158 removed outlier: 3.582A pdb=" N VAL M 151 " --> pdb=" O TYR M 158 " (cutoff:3.500A) removed outlier: 7.577A pdb=" N LEU M 152 " --> pdb=" O VAL M 189 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'M' and resid 183 through 184 removed outlier: 3.796A pdb=" N THR M 183 " --> pdb=" O ILE M 219 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG M 218 " --> pdb=" O ILE M 211 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ILE M 211 " --> pdb=" O ARG M 218 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'M' and resid 348 through 353 removed outlier: 3.713A pdb=" N ASN N 9 " --> pdb=" O ILE M 348 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LEU M 350 " --> pdb=" O ASN N 9 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'l' and resid 22 through 23 removed outlier: 5.799A pdb=" N PHE l 87 " --> pdb=" O ASN l 108 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLU l 102 " --> pdb=" O LEU l 93 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N GLU l 135 " --> pdb=" O LYS l 107 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N ILE l 109 " --> pdb=" O PHE l 133 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N PHE l 133 " --> pdb=" O ILE l 109 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N PHE l 111 " --> pdb=" O PHE l 131 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N PHE l 131 " --> pdb=" O PHE l 111 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N PHE l 133 " --> pdb=" O GLY l 58 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLY l 58 " --> pdb=" O PHE l 133 " (cutoff:3.500A) removed outlier: 8.517A pdb=" N GLU l 135 " --> pdb=" O TYR l 56 " (cutoff:3.500A) removed outlier: 12.320A pdb=" N TYR l 56 " --> pdb=" O GLU l 135 " (cutoff:3.500A) removed outlier: 18.881A pdb=" N ASP l 137 " --> pdb=" O MET l 54 " (cutoff:3.500A) removed outlier: 21.915A pdb=" N MET l 54 " --> pdb=" O ASP l 137 " (cutoff:3.500A) removed outlier: 27.037A pdb=" N LEU l 139 " --> pdb=" O LYS l 52 " (cutoff:3.500A) removed outlier: 30.235A pdb=" N LYS l 52 " --> pdb=" O LEU l 139 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N THR l 51 " --> pdb=" O ILE l 41 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N ILE l 41 " --> pdb=" O THR l 51 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N TYR l 53 " --> pdb=" O GLU l 39 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N GLU l 39 " --> pdb=" O TYR l 53 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLY l 55 " --> pdb=" O THR l 37 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N PHE l 30 " --> pdb=" O TRP J 119 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA J 117 " --> pdb=" O ALA l 32 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N MET l 34 " --> pdb=" O THR J 115 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N THR J 115 " --> pdb=" O MET l 34 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N PHE l 36 " --> pdb=" O ASP J 113 " (cutoff:3.500A) removed outlier: 6.367A pdb=" N ASP J 113 " --> pdb=" O PHE l 36 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'g' and resid 15 through 19 removed outlier: 4.630A pdb=" N LEU g 17 " --> pdb=" O VAL g 24 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'g' and resid 22 through 24 current: chain 'g' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'g' and resid 50 through 65 current: chain 'g' and resid 102 through 111 Processing sheet with id=AE6, first strand: chain 'o' and resid 15 through 19 removed outlier: 4.411A pdb=" N LEU o 17 " --> pdb=" O VAL o 24 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'o' and resid 22 through 24 current: chain 'o' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'o' and resid 50 through 65 current: chain 'o' and resid 102 through 111 Processing sheet with id=AE7, first strand: chain 'Q' and resid 39 through 40 removed outlier: 3.558A pdb=" N TYR Q 100 " --> pdb=" O ILE Q 27 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N CYS Q 102 " --> pdb=" O ALA Q 29 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N VAL Q 31 " --> pdb=" O CYS Q 102 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'Q' and resid 131 through 133 Processing sheet with id=AE9, first strand: chain 'Q' and resid 157 through 158 removed outlier: 7.402A pdb=" N LEU Q 152 " --> pdb=" O VAL Q 189 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL Q 189 " --> pdb=" O LEU Q 152 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'Q' and resid 210 through 213 removed outlier: 3.637A pdb=" N ILE Q 211 " --> pdb=" O ARG Q 218 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLU Q 213 " --> pdb=" O ALA Q 216 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ALA Q 216 " --> pdb=" O GLU Q 213 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'Q' and resid 297 through 300 removed outlier: 6.281A pdb=" N VAL Q 333 " --> pdb=" O ASP V 349 " (cutoff:3.500A) removed outlier: 8.190A pdb=" N SER V 351 " --> pdb=" O VAL Q 333 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU Q 335 " --> pdb=" O SER V 351 " (cutoff:3.500A) removed outlier: 8.840A pdb=" N GLU V 353 " --> pdb=" O LEU Q 335 " (cutoff:3.500A) removed outlier: 7.472A pdb=" N ALA Q 337 " --> pdb=" O GLU V 353 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ASN E 9 " --> pdb=" O ILE V 348 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'N' and resid 297 through 300 removed outlier: 3.584A pdb=" N THR N 297 " --> pdb=" O LYS N 338 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N ILE Q 348 " --> pdb=" O ASN D 9 " (cutoff:3.500A) removed outlier: 8.166A pdb=" N SER D 11 " --> pdb=" O ILE Q 348 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N LEU Q 350 " --> pdb=" O SER D 11 " (cutoff:3.500A) removed outlier: 7.938A pdb=" N LYS D 13 " --> pdb=" O LEU Q 350 " (cutoff:3.500A) removed outlier: 5.924A pdb=" N ILE Q 352 " --> pdb=" O LYS D 13 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'V' and resid 39 through 40 removed outlier: 5.981A pdb=" N ILE V 28 " --> pdb=" O LEU V 76 " (cutoff:3.500A) removed outlier: 7.434A pdb=" N TYR V 78 " --> pdb=" O ILE V 28 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N MET V 30 " --> pdb=" O TYR V 78 " (cutoff:3.500A) removed outlier: 7.229A pdb=" N ILE V 80 " --> pdb=" O MET V 30 " (cutoff:3.500A) removed outlier: 5.860A pdb=" N LEU V 32 " --> pdb=" O ILE V 80 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N VAL V 31 " --> pdb=" O CYS V 102 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N LEU V 101 " --> pdb=" O VAL V 132 " (cutoff:3.500A) removed outlier: 6.029A pdb=" N ALA V 131 " --> pdb=" O ILE V 144 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'V' and resid 209 through 213 removed outlier: 4.784A pdb=" N ILE V 209 " --> pdb=" O ALA V 220 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ALA V 220 " --> pdb=" O ILE V 209 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLU V 213 " --> pdb=" O ALA V 216 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA V 216 " --> pdb=" O GLU V 213 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'V' and resid 297 through 300 removed outlier: 6.816A pdb=" N LEU V 335 " --> pdb=" O ASN a 144 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'N' and resid 39 through 40 removed outlier: 3.704A pdb=" N TYR N 100 " --> pdb=" O ILE N 27 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N CYS N 102 " --> pdb=" O ALA N 29 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N LEU N 101 " --> pdb=" O VAL N 132 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N ALA N 131 " --> pdb=" O ILE N 144 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'N' and resid 157 through 158 removed outlier: 3.559A pdb=" N VAL N 151 " --> pdb=" O TYR N 158 " (cutoff:3.500A) removed outlier: 7.582A pdb=" N LEU N 152 " --> pdb=" O VAL N 189 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'N' and resid 183 through 184 removed outlier: 3.797A pdb=" N THR N 183 " --> pdb=" O ILE N 219 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ARG N 218 " --> pdb=" O ILE N 211 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ILE N 211 " --> pdb=" O ARG N 218 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'N' and resid 348 through 353 removed outlier: 3.686A pdb=" N ASN A 9 " --> pdb=" O ILE N 348 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU N 350 " --> pdb=" O ASN A 9 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'J' and resid 22 through 23 removed outlier: 5.786A pdb=" N PHE J 87 " --> pdb=" O ASN J 108 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLU J 135 " --> pdb=" O LYS J 107 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N ILE J 109 " --> pdb=" O PHE J 133 " (cutoff:3.500A) removed outlier: 6.920A pdb=" N PHE J 133 " --> pdb=" O ILE J 109 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N PHE J 111 " --> pdb=" O PHE J 131 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N PHE J 131 " --> pdb=" O PHE J 111 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N PHE J 133 " --> pdb=" O GLY J 58 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLY J 58 " --> pdb=" O PHE J 133 " (cutoff:3.500A) removed outlier: 8.466A pdb=" N GLU J 135 " --> pdb=" O TYR J 56 " (cutoff:3.500A) removed outlier: 12.297A pdb=" N TYR J 56 " --> pdb=" O GLU J 135 " (cutoff:3.500A) removed outlier: 18.838A pdb=" N ASP J 137 " --> pdb=" O MET J 54 " (cutoff:3.500A) removed outlier: 21.933A pdb=" N MET J 54 " --> pdb=" O ASP J 137 " (cutoff:3.500A) removed outlier: 27.055A pdb=" N LEU J 139 " --> pdb=" O LYS J 52 " (cutoff:3.500A) removed outlier: 30.246A pdb=" N LYS J 52 " --> pdb=" O LEU J 139 " (cutoff:3.500A) removed outlier: 5.021A pdb=" N THR J 51 " --> pdb=" O ILE J 41 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N ILE J 41 " --> pdb=" O THR J 51 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N TYR J 53 " --> pdb=" O GLU J 39 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N GLU J 39 " --> pdb=" O TYR J 53 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N GLY J 55 " --> pdb=" O THR J 37 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ALA m 117 " --> pdb=" O ALA J 32 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N MET J 34 " --> pdb=" O THR m 115 " (cutoff:3.500A) removed outlier: 5.453A pdb=" N THR m 115 " --> pdb=" O MET J 34 " (cutoff:3.500A) removed outlier: 6.837A pdb=" N PHE J 36 " --> pdb=" O ASP m 113 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N ASP m 113 " --> pdb=" O PHE J 36 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'H' and resid 15 through 19 removed outlier: 4.612A pdb=" N LEU H 17 " --> pdb=" O VAL H 24 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 22 through 24 current: chain 'H' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 50 through 65 current: chain 'H' and resid 102 through 111 Processing sheet with id=AG4, first strand: chain 'K' and resid 15 through 19 removed outlier: 4.435A pdb=" N LEU K 17 " --> pdb=" O VAL K 24 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 22 through 24 current: chain 'K' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 50 through 65 current: chain 'K' and resid 102 through 111 Processing sheet with id=AG5, first strand: chain 'D' and resid 39 through 40 removed outlier: 3.552A pdb=" N TYR D 100 " --> pdb=" O ILE D 27 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N CYS D 102 " --> pdb=" O ALA D 29 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N VAL D 31 " --> pdb=" O CYS D 102 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'D' and resid 131 through 133 Processing sheet with id=AG7, first strand: chain 'D' and resid 157 through 158 removed outlier: 7.451A pdb=" N LEU D 152 " --> pdb=" O VAL D 189 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'D' and resid 210 through 213 removed outlier: 3.633A pdb=" N ILE D 211 " --> pdb=" O ARG D 218 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU D 213 " --> pdb=" O ALA D 216 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ALA D 216 " --> pdb=" O GLU D 213 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'D' and resid 297 through 300 removed outlier: 6.279A pdb=" N VAL D 333 " --> pdb=" O ASP E 349 " (cutoff:3.500A) removed outlier: 8.184A pdb=" N SER E 351 " --> pdb=" O VAL D 333 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N LEU D 335 " --> pdb=" O SER E 351 " (cutoff:3.500A) removed outlier: 8.840A pdb=" N GLU E 353 " --> pdb=" O LEU D 335 " (cutoff:3.500A) removed outlier: 7.481A pdb=" N ALA D 337 " --> pdb=" O GLU E 353 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ASN W 9 " --> pdb=" O ILE E 348 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'A' and resid 297 through 299 removed outlier: 3.576A pdb=" N THR A 297 " --> pdb=" O LYS A 338 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N ILE D 348 " --> pdb=" O ASN R 9 " (cutoff:3.500A) removed outlier: 8.186A pdb=" N SER R 11 " --> pdb=" O ILE D 348 " (cutoff:3.500A) removed outlier: 7.140A pdb=" N LEU D 350 " --> pdb=" O SER R 11 " (cutoff:3.500A) removed outlier: 7.957A pdb=" N LYS R 13 " --> pdb=" O LEU D 350 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N ILE D 352 " --> pdb=" O LYS R 13 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'E' and resid 39 through 40 removed outlier: 5.974A pdb=" N ILE E 28 " --> pdb=" O LEU E 76 " (cutoff:3.500A) removed outlier: 7.426A pdb=" N TYR E 78 " --> pdb=" O ILE E 28 " (cutoff:3.500A) removed outlier: 6.310A pdb=" N MET E 30 " --> pdb=" O TYR E 78 " (cutoff:3.500A) removed outlier: 7.203A pdb=" N ILE E 80 " --> pdb=" O MET E 30 " (cutoff:3.500A) removed outlier: 5.837A pdb=" N LEU E 32 " --> pdb=" O ILE E 80 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL E 31 " --> pdb=" O CYS E 102 " (cutoff:3.500A) removed outlier: 6.790A pdb=" N LEU E 101 " --> pdb=" O VAL E 132 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N ALA E 131 " --> pdb=" O ILE E 144 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'E' and resid 209 through 213 removed outlier: 4.788A pdb=" N ILE E 209 " --> pdb=" O ALA E 220 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ALA E 220 " --> pdb=" O ILE E 209 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N GLU E 213 " --> pdb=" O ALA E 216 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA E 216 " --> pdb=" O GLU E 213 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'E' and resid 297 through 300 removed outlier: 6.831A pdb=" N LEU E 335 " --> pdb=" O ASN G 144 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'A' and resid 39 through 40 removed outlier: 3.703A pdb=" N TYR A 100 " --> pdb=" O ILE A 27 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N CYS A 102 " --> pdb=" O ALA A 29 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N LEU A 101 " --> pdb=" O VAL A 132 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N ALA A 131 " --> pdb=" O ILE A 144 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'A' and resid 157 through 158 removed outlier: 3.551A pdb=" N VAL A 151 " --> pdb=" O TYR A 158 " (cutoff:3.500A) removed outlier: 7.584A pdb=" N LEU A 152 " --> pdb=" O VAL A 189 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'A' and resid 210 through 212 removed outlier: 3.566A pdb=" N ILE A 211 " --> pdb=" O ARG A 218 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ARG A 218 " --> pdb=" O ILE A 211 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH7 Processing sheet with id=AH8, first strand: chain 'A' and resid 348 through 353 removed outlier: 3.712A pdb=" N ASN O 9 " --> pdb=" O ILE A 348 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LEU A 350 " --> pdb=" O ASN O 9 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'm' and resid 22 through 23 removed outlier: 5.784A pdb=" N PHE m 87 " --> pdb=" O ASN m 108 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N GLU m 102 " --> pdb=" O LEU m 93 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLU m 135 " --> pdb=" O LYS m 107 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N ILE m 109 " --> pdb=" O PHE m 133 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N PHE m 133 " --> pdb=" O ILE m 109 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N PHE m 111 " --> pdb=" O PHE m 131 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N PHE m 131 " --> pdb=" O PHE m 111 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N PHE m 133 " --> pdb=" O GLY m 58 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLY m 58 " --> pdb=" O PHE m 133 " (cutoff:3.500A) removed outlier: 8.493A pdb=" N GLU m 135 " --> pdb=" O TYR m 56 " (cutoff:3.500A) removed outlier: 12.302A pdb=" N TYR m 56 " --> pdb=" O GLU m 135 " (cutoff:3.500A) removed outlier: 18.831A pdb=" N ASP m 137 " --> pdb=" O MET m 54 " (cutoff:3.500A) removed outlier: 21.906A pdb=" N MET m 54 " --> pdb=" O ASP m 137 " (cutoff:3.500A) removed outlier: 27.039A pdb=" N LEU m 139 " --> pdb=" O LYS m 52 " (cutoff:3.500A) removed outlier: 30.242A pdb=" N LYS m 52 " --> pdb=" O LEU m 139 " (cutoff:3.500A) removed outlier: 5.020A pdb=" N THR m 51 " --> pdb=" O ILE m 41 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N ILE m 41 " --> pdb=" O THR m 51 " (cutoff:3.500A) removed outlier: 5.937A pdb=" N TYR m 53 " --> pdb=" O GLU m 39 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLU m 39 " --> pdb=" O TYR m 53 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N GLY m 55 " --> pdb=" O THR m 37 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ALA c 117 " --> pdb=" O ALA m 32 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N MET m 34 " --> pdb=" O THR c 115 " (cutoff:3.500A) removed outlier: 5.466A pdb=" N THR c 115 " --> pdb=" O MET m 34 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N PHE m 36 " --> pdb=" O ASP c 113 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N ASP c 113 " --> pdb=" O PHE m 36 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'j' and resid 15 through 19 removed outlier: 4.615A pdb=" N LEU j 17 " --> pdb=" O VAL j 24 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'j' and resid 22 through 24 current: chain 'j' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'j' and resid 50 through 65 current: chain 'j' and resid 102 through 111 Processing sheet with id=AI2, first strand: chain 'p' and resid 15 through 19 removed outlier: 4.432A pdb=" N LEU p 17 " --> pdb=" O VAL p 24 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'p' and resid 22 through 24 current: chain 'p' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'p' and resid 50 through 65 current: chain 'p' and resid 102 through 111 Processing sheet with id=AI3, first strand: chain 'R' and resid 39 through 40 removed outlier: 3.559A pdb=" N TYR R 100 " --> pdb=" O ILE R 27 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N CYS R 102 " --> pdb=" O ALA R 29 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N VAL R 31 " --> pdb=" O CYS R 102 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'R' and resid 131 through 133 Processing sheet with id=AI5, first strand: chain 'R' and resid 157 through 158 removed outlier: 7.418A pdb=" N LEU R 152 " --> pdb=" O VAL R 189 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'R' and resid 210 through 213 removed outlier: 3.642A pdb=" N ILE R 211 " --> pdb=" O ARG R 218 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU R 213 " --> pdb=" O ALA R 216 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ALA R 216 " --> pdb=" O GLU R 213 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'R' and resid 297 through 300 removed outlier: 6.280A pdb=" N VAL R 333 " --> pdb=" O ASP W 349 " (cutoff:3.500A) removed outlier: 8.185A pdb=" N SER W 351 " --> pdb=" O VAL R 333 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N LEU R 335 " --> pdb=" O SER W 351 " (cutoff:3.500A) removed outlier: 8.826A pdb=" N GLU W 353 " --> pdb=" O LEU R 335 " (cutoff:3.500A) removed outlier: 7.473A pdb=" N ALA R 337 " --> pdb=" O GLU W 353 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ASN T 9 " --> pdb=" O ILE W 348 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'O' and resid 297 through 299 removed outlier: 3.573A pdb=" N THR O 297 " --> pdb=" O LYS O 338 " (cutoff:3.500A) removed outlier: 6.881A pdb=" N ILE R 348 " --> pdb=" O ASN S 9 " (cutoff:3.500A) removed outlier: 8.152A pdb=" N SER S 11 " --> pdb=" O ILE R 348 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N LEU R 350 " --> pdb=" O SER S 11 " (cutoff:3.500A) removed outlier: 7.937A pdb=" N LYS S 13 " --> pdb=" O LEU R 350 " (cutoff:3.500A) removed outlier: 5.927A pdb=" N ILE R 352 " --> pdb=" O LYS S 13 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'W' and resid 39 through 40 removed outlier: 5.969A pdb=" N ILE W 28 " --> pdb=" O LEU W 76 " (cutoff:3.500A) removed outlier: 7.425A pdb=" N TYR W 78 " --> pdb=" O ILE W 28 " (cutoff:3.500A) removed outlier: 6.321A pdb=" N MET W 30 " --> pdb=" O TYR W 78 " (cutoff:3.500A) removed outlier: 7.211A pdb=" N ILE W 80 " --> pdb=" O MET W 30 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N LEU W 32 " --> pdb=" O ILE W 80 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N VAL W 31 " --> pdb=" O CYS W 102 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N LEU W 101 " --> pdb=" O VAL W 132 " (cutoff:3.500A) removed outlier: 6.033A pdb=" N ALA W 131 " --> pdb=" O ILE W 144 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'W' and resid 209 through 213 removed outlier: 4.788A pdb=" N ILE W 209 " --> pdb=" O ALA W 220 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ALA W 220 " --> pdb=" O ILE W 209 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLU W 213 " --> pdb=" O ALA W 216 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ALA W 216 " --> pdb=" O GLU W 213 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'W' and resid 297 through 300 removed outlier: 6.819A pdb=" N LEU W 335 " --> pdb=" O ASN b 144 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'O' and resid 39 through 40 removed outlier: 3.707A pdb=" N TYR O 100 " --> pdb=" O ILE O 27 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N CYS O 102 " --> pdb=" O ALA O 29 " (cutoff:3.500A) removed outlier: 6.755A pdb=" N LEU O 101 " --> pdb=" O VAL O 132 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N ALA O 131 " --> pdb=" O ILE O 144 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'O' and resid 157 through 158 removed outlier: 3.575A pdb=" N VAL O 151 " --> pdb=" O TYR O 158 " (cutoff:3.500A) removed outlier: 7.577A pdb=" N LEU O 152 " --> pdb=" O VAL O 189 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'O' and resid 183 through 184 removed outlier: 3.792A pdb=" N THR O 183 " --> pdb=" O ILE O 219 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG O 218 " --> pdb=" O ILE O 211 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ILE O 211 " --> pdb=" O ARG O 218 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'O' and resid 348 through 353 removed outlier: 3.685A pdb=" N ASN L 9 " --> pdb=" O ILE O 348 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU O 350 " --> pdb=" O ASN L 9 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'S' and resid 39 through 40 removed outlier: 3.555A pdb=" N TYR S 100 " --> pdb=" O ILE S 27 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N CYS S 102 " --> pdb=" O ALA S 29 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N VAL S 31 " --> pdb=" O CYS S 102 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'S' and resid 131 through 133 Processing sheet with id=AJ9, first strand: chain 'S' and resid 157 through 158 removed outlier: 7.402A pdb=" N LEU S 152 " --> pdb=" O VAL S 189 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL S 189 " --> pdb=" O LEU S 152 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'S' and resid 210 through 213 removed outlier: 3.657A pdb=" N ILE S 211 " --> pdb=" O ARG S 218 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLU S 213 " --> pdb=" O ALA S 216 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA S 216 " --> pdb=" O GLU S 213 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'T' and resid 39 through 40 removed outlier: 5.974A pdb=" N ILE T 28 " --> pdb=" O LEU T 76 " (cutoff:3.500A) removed outlier: 7.423A pdb=" N TYR T 78 " --> pdb=" O ILE T 28 " (cutoff:3.500A) removed outlier: 6.311A pdb=" N MET T 30 " --> pdb=" O TYR T 78 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N ILE T 80 " --> pdb=" O MET T 30 " (cutoff:3.500A) removed outlier: 5.877A pdb=" N LEU T 32 " --> pdb=" O ILE T 80 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL T 31 " --> pdb=" O CYS T 102 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N LEU T 101 " --> pdb=" O VAL T 132 " (cutoff:3.500A) removed outlier: 6.028A pdb=" N ALA T 131 " --> pdb=" O ILE T 144 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'T' and resid 209 through 213 removed outlier: 4.785A pdb=" N ILE T 209 " --> pdb=" O ALA T 220 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ALA T 220 " --> pdb=" O ILE T 209 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N GLU T 213 " --> pdb=" O ALA T 216 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA T 216 " --> pdb=" O GLU T 213 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'T' and resid 297 through 300 removed outlier: 6.815A pdb=" N LEU T 335 " --> pdb=" O ASN X 144 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'L' and resid 39 through 40 removed outlier: 3.697A pdb=" N TYR L 100 " --> pdb=" O ILE L 27 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N CYS L 102 " --> pdb=" O ALA L 29 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N LEU L 101 " --> pdb=" O VAL L 132 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N ALA L 131 " --> pdb=" O ILE L 144 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'L' and resid 157 through 158 removed outlier: 3.560A pdb=" N VAL L 151 " --> pdb=" O TYR L 158 " (cutoff:3.500A) removed outlier: 7.582A pdb=" N LEU L 152 " --> pdb=" O VAL L 189 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'L' and resid 183 through 184 removed outlier: 3.803A pdb=" N THR L 183 " --> pdb=" O ILE L 219 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ARG L 218 " --> pdb=" O ILE L 211 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ILE L 211 " --> pdb=" O ARG L 218 " (cutoff:3.500A) 2566 hydrogen bonds defined for protein. 7344 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: 33.92 Time building geometry restraints manager: 16.19 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 24654 1.34 - 1.46: 15385 1.46 - 1.58: 36827 1.58 - 1.70: 0 1.70 - 1.81: 552 Bond restraints: 77418 Sorted by residual: bond pdb=" N ARG F 22 " pdb=" CA ARG F 22 " ideal model delta sigma weight residual 1.457 1.477 -0.019 1.29e-02 6.01e+03 2.28e+00 bond pdb=" N ARG U 22 " pdb=" CA ARG U 22 " ideal model delta sigma weight residual 1.457 1.477 -0.019 1.29e-02 6.01e+03 2.22e+00 bond pdb=" N ARG E 22 " pdb=" CA ARG E 22 " ideal model delta sigma weight residual 1.457 1.476 -0.019 1.29e-02 6.01e+03 2.13e+00 bond pdb=" N ARG W 22 " pdb=" CA ARG W 22 " ideal model delta sigma weight residual 1.457 1.476 -0.019 1.29e-02 6.01e+03 2.06e+00 bond pdb=" N ARG V 22 " pdb=" CA ARG V 22 " ideal model delta sigma weight residual 1.457 1.476 -0.018 1.29e-02 6.01e+03 2.03e+00 ... (remaining 77413 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.80: 102922 1.80 - 3.59: 1145 3.59 - 5.39: 154 5.39 - 7.19: 39 7.19 - 8.99: 8 Bond angle restraints: 104268 Sorted by residual: angle pdb=" N VAL O 137 " pdb=" CA VAL O 137 " pdb=" C VAL O 137 " ideal model delta sigma weight residual 111.88 107.11 4.77 1.06e+00 8.90e-01 2.03e+01 angle pdb=" N VAL M 137 " pdb=" CA VAL M 137 " pdb=" C VAL M 137 " ideal model delta sigma weight residual 111.88 107.13 4.75 1.06e+00 8.90e-01 2.01e+01 angle pdb=" C LYS F 20 " pdb=" N GLU F 21 " pdb=" CA GLU F 21 " ideal model delta sigma weight residual 121.54 129.06 -7.52 1.91e+00 2.74e-01 1.55e+01 angle pdb=" C LYS W 20 " pdb=" N GLU W 21 " pdb=" CA GLU W 21 " ideal model delta sigma weight residual 121.54 129.06 -7.52 1.91e+00 2.74e-01 1.55e+01 angle pdb=" C LYS E 20 " pdb=" N GLU E 21 " pdb=" CA GLU E 21 " ideal model delta sigma weight residual 121.54 129.03 -7.49 1.91e+00 2.74e-01 1.54e+01 ... (remaining 104263 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.07: 43049 15.07 - 30.15: 3618 30.15 - 45.22: 836 45.22 - 60.30: 107 60.30 - 75.37: 54 Dihedral angle restraints: 47664 sinusoidal: 19350 harmonic: 28314 Sorted by residual: dihedral pdb=" CA ASP Q 260 " pdb=" C ASP Q 260 " pdb=" N TYR Q 261 " pdb=" CA TYR Q 261 " ideal model delta harmonic sigma weight residual -180.00 -159.45 -20.55 0 5.00e+00 4.00e-02 1.69e+01 dihedral pdb=" CA ASP S 260 " pdb=" C ASP S 260 " pdb=" N TYR S 261 " pdb=" CA TYR S 261 " ideal model delta harmonic sigma weight residual -180.00 -159.51 -20.49 0 5.00e+00 4.00e-02 1.68e+01 dihedral pdb=" CA ASP C 260 " pdb=" C ASP C 260 " pdb=" N TYR C 261 " pdb=" CA TYR C 261 " ideal model delta harmonic sigma weight residual -180.00 -159.58 -20.42 0 5.00e+00 4.00e-02 1.67e+01 ... (remaining 47661 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.036: 8724 0.036 - 0.071: 2243 0.071 - 0.107: 949 0.107 - 0.143: 399 0.143 - 0.178: 27 Chirality restraints: 12342 Sorted by residual: chirality pdb=" CA ARG W 22 " pdb=" N ARG W 22 " pdb=" C ARG W 22 " pdb=" CB ARG W 22 " both_signs ideal model delta sigma weight residual False 2.51 2.33 0.18 2.00e-01 2.50e+01 7.95e-01 chirality pdb=" CA ARG V 22 " pdb=" N ARG V 22 " pdb=" C ARG V 22 " pdb=" CB ARG V 22 " both_signs ideal model delta sigma weight residual False 2.51 2.33 0.18 2.00e-01 2.50e+01 7.90e-01 chirality pdb=" CA ARG E 22 " pdb=" N ARG E 22 " pdb=" C ARG E 22 " pdb=" CB ARG E 22 " both_signs ideal model delta sigma weight residual False 2.51 2.34 0.18 2.00e-01 2.50e+01 7.69e-01 ... (remaining 12339 not shown) Planarity restraints: 13056 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ASP e 140 " 0.008 2.00e-02 2.50e+03 1.70e-02 2.89e+00 pdb=" C ASP e 140 " -0.029 2.00e-02 2.50e+03 pdb=" O ASP e 140 " 0.011 2.00e-02 2.50e+03 pdb=" N ILE e 141 " 0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASP o 140 " -0.008 2.00e-02 2.50e+03 1.67e-02 2.78e+00 pdb=" C ASP o 140 " 0.029 2.00e-02 2.50e+03 pdb=" O ASP o 140 " -0.011 2.00e-02 2.50e+03 pdb=" N ILE o 141 " -0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ILE N 191 " -0.026 5.00e-02 4.00e+02 3.99e-02 2.55e+00 pdb=" N PRO N 192 " 0.069 5.00e-02 4.00e+02 pdb=" CA PRO N 192 " -0.021 5.00e-02 4.00e+02 pdb=" CD PRO N 192 " -0.022 5.00e-02 4.00e+02 ... (remaining 13053 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 5780 2.74 - 3.28: 77331 3.28 - 3.82: 117801 3.82 - 4.36: 134692 4.36 - 4.90: 241384 Nonbonded interactions: 576988 Sorted by model distance: nonbonded pdb=" ND2 ASN M 267 " pdb=" O GLY M 330 " model vdw 2.202 3.120 nonbonded pdb=" O GLY C 4 " pdb=" NH1 ARG S 221 " model vdw 2.203 3.120 nonbonded pdb=" ND2 ASN L 267 " pdb=" O GLY L 330 " model vdw 2.205 3.120 nonbonded pdb=" ND2 ASN N 267 " pdb=" O GLY N 330 " model vdw 2.206 3.120 nonbonded pdb=" O ASP A 161 " pdb=" OG1 THR A 164 " model vdw 2.210 3.040 ... (remaining 576983 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' } ncs_group { reference = chain 'G' selection = chain 'I' selection = chain 'X' selection = chain 'Z' selection = chain 'a' selection = chain 'b' } ncs_group { reference = (chain 'H' and resid 7 through 142) selection = chain 'J' selection = (chain 'K' and resid 7 through 142) selection = (chain 'Y' and resid 7 through 142) selection = chain 'c' selection = (chain 'd' and resid 7 through 142) selection = (chain 'e' and resid 7 through 142) selection = (chain 'f' and resid 7 through 142) selection = (chain 'g' and resid 7 through 142) selection = chain 'h' selection = (chain 'i' and resid 7 through 142) selection = (chain 'j' and resid 7 through 142) selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = (chain 'n' and resid 7 through 142) selection = (chain 'o' and resid 7 through 142) selection = (chain 'p' and resid 7 through 142) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.370 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: 0.090 Extract box with map and model: 2.160 Check model and map are aligned: 0.440 Set scattering table: 0.530 Process input model: 134.220 Find NCS groups from input model: 2.530 Set up NCS constraints: 0.650 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:2.630 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 144.640 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7609 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 0.032 77418 Z= 0.169 Angle : 0.514 8.987 104268 Z= 0.278 Chirality : 0.042 0.178 12342 Planarity : 0.003 0.040 13056 Dihedral : 11.989 75.370 29352 Min Nonbonded Distance : 2.202 Molprobity Statistics. All-atom Clashscore : 8.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.90 % Favored : 97.10 % Rotamer: Outliers : 0.00 % Allowed : 0.35 % Favored : 99.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.49 (0.08), residues: 9648 helix: 2.13 (0.10), residues: 2454 sheet: 0.73 (0.12), residues: 1914 loop : -0.72 (0.08), residues: 5280 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP W 117 HIS 0.003 0.001 HIS H 66 PHE 0.014 0.001 PHE M 92 TYR 0.012 0.001 TYR E 78 ARG 0.006 0.000 ARG U 25 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1551 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1551 time to evaluate : 6.695 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: h 31 GLN cc_start: 0.7428 (tt0) cc_final: 0.7142 (tt0) REVERT: h 54 MET cc_start: 0.8792 (mmm) cc_final: 0.8266 (mmt) REVERT: i 47 MET cc_start: 0.8556 (mmp) cc_final: 0.8266 (mmm) REVERT: i 81 ARG cc_start: 0.7135 (mtm-85) cc_final: 0.6733 (mtm110) REVERT: i 140 ASP cc_start: 0.8027 (t70) cc_final: 0.7715 (t0) REVERT: C 5 LEU cc_start: 0.7825 (pp) cc_final: 0.7368 (tt) REVERT: C 27 ILE cc_start: 0.7890 (tt) cc_final: 0.7508 (mt) REVERT: C 56 GLU cc_start: 0.6969 (tt0) cc_final: 0.5216 (tp30) REVERT: C 66 MET cc_start: 0.7140 (ptt) cc_final: 0.6826 (ptp) REVERT: C 103 MET cc_start: 0.3032 (tpt) cc_final: 0.2428 (mmm) REVERT: C 126 LYS cc_start: 0.6723 (mmtm) cc_final: 0.5885 (ptpp) REVERT: C 135 LYS cc_start: 0.7445 (tptp) cc_final: 0.6844 (mmtp) REVERT: C 152 LEU cc_start: 0.7077 (tt) cc_final: 0.6361 (mt) REVERT: C 161 ASP cc_start: 0.6765 (m-30) cc_final: 0.5745 (t0) REVERT: C 247 ASP cc_start: 0.8689 (m-30) cc_final: 0.8323 (m-30) REVERT: C 318 TYR cc_start: 0.6229 (m-80) cc_final: 0.4997 (m-80) REVERT: F 22 ARG cc_start: 0.6310 (mtt90) cc_final: 0.5724 (mtm-85) REVERT: F 59 GLU cc_start: 0.6804 (mm-30) cc_final: 0.6254 (tt0) REVERT: F 103 MET cc_start: 0.4587 (tmm) cc_final: 0.4102 (tpp) REVERT: F 135 LYS cc_start: 0.7598 (mmmm) cc_final: 0.7147 (mptt) REVERT: F 145 ASN cc_start: 0.5551 (p0) cc_final: 0.4277 (p0) REVERT: F 156 LYS cc_start: 0.6134 (ptpp) cc_final: 0.5897 (tptm) REVERT: F 158 TYR cc_start: 0.6850 (m-80) cc_final: 0.5465 (m-80) REVERT: F 293 GLU cc_start: 0.6859 (tp30) cc_final: 0.5894 (tm-30) REVERT: F 319 MET cc_start: 0.6582 (mmm) cc_final: 0.6029 (ttt) REVERT: B 60 TYR cc_start: 0.6320 (m-80) cc_final: 0.5922 (m-80) REVERT: B 101 LEU cc_start: 0.8047 (tp) cc_final: 0.7800 (mt) REVERT: B 178 GLN cc_start: 0.3672 (tp40) cc_final: 0.3167 (mp10) REVERT: k 31 GLN cc_start: 0.7736 (tt0) cc_final: 0.7394 (tt0) REVERT: f 4 MET cc_start: 0.7214 (tpt) cc_final: 0.6909 (tpt) REVERT: n 81 ARG cc_start: 0.7245 (mtm-85) cc_final: 0.6689 (mtm110) REVERT: n 140 ASP cc_start: 0.8112 (t70) cc_final: 0.7787 (t0) REVERT: P 20 LYS cc_start: 0.7413 (tttp) cc_final: 0.7169 (tptp) REVERT: P 27 ILE cc_start: 0.7896 (tt) cc_final: 0.7472 (mt) REVERT: P 56 GLU cc_start: 0.6903 (tt0) cc_final: 0.5186 (tp30) REVERT: P 66 MET cc_start: 0.6856 (ptt) cc_final: 0.6388 (ptt) REVERT: P 126 LYS cc_start: 0.6627 (mmtm) cc_final: 0.5729 (ptpt) REVERT: P 135 LYS cc_start: 0.7721 (tptp) cc_final: 0.7077 (mmtp) REVERT: P 152 LEU cc_start: 0.6909 (tt) cc_final: 0.6232 (mm) REVERT: P 161 ASP cc_start: 0.6658 (m-30) cc_final: 0.5572 (t0) REVERT: U 22 ARG cc_start: 0.6226 (mtt90) cc_final: 0.5261 (mtm-85) REVERT: U 103 MET cc_start: 0.4582 (tmm) cc_final: 0.4373 (tmm) REVERT: U 158 TYR cc_start: 0.6201 (m-80) cc_final: 0.4587 (m-80) REVERT: U 205 LYS cc_start: 0.7562 (tppp) cc_final: 0.7357 (ptmt) REVERT: U 306 LYS cc_start: 0.8158 (tttt) cc_final: 0.7885 (ttmt) REVERT: M 5 LEU cc_start: 0.8439 (tt) cc_final: 0.8219 (tt) REVERT: M 98 PHE cc_start: 0.7355 (p90) cc_final: 0.7100 (p90) REVERT: M 135 LYS cc_start: 0.7984 (tptp) cc_final: 0.7452 (ttpt) REVERT: M 158 TYR cc_start: 0.7487 (m-80) cc_final: 0.7225 (m-80) REVERT: M 160 VAL cc_start: 0.4240 (p) cc_final: 0.3893 (p) REVERT: M 163 PHE cc_start: 0.5971 (t80) cc_final: 0.5477 (t80) REVERT: l 33 LYS cc_start: 0.7775 (tttt) cc_final: 0.7417 (tttt) REVERT: o 81 ARG cc_start: 0.7097 (mtm-85) cc_final: 0.6626 (mtm110) REVERT: Q 20 LYS cc_start: 0.7253 (tttp) cc_final: 0.6929 (tptt) REVERT: Q 27 ILE cc_start: 0.7888 (tt) cc_final: 0.7490 (mt) REVERT: Q 56 GLU cc_start: 0.6693 (tt0) cc_final: 0.5069 (tp30) REVERT: Q 126 LYS cc_start: 0.6701 (mmtm) cc_final: 0.5891 (ptpt) REVERT: Q 152 LEU cc_start: 0.7352 (tt) cc_final: 0.6709 (mm) REVERT: Q 161 ASP cc_start: 0.6806 (m-30) cc_final: 0.5851 (t0) REVERT: V 20 LYS cc_start: 0.5512 (mmtt) cc_final: 0.5209 (tppt) REVERT: V 22 ARG cc_start: 0.6541 (mtt90) cc_final: 0.6010 (mtm-85) REVERT: V 59 GLU cc_start: 0.6910 (mm-30) cc_final: 0.6587 (mm-30) REVERT: V 117 TRP cc_start: 0.6746 (t60) cc_final: 0.6458 (t60) REVERT: V 135 LYS cc_start: 0.7523 (mmmm) cc_final: 0.7030 (mptt) REVERT: V 146 PHE cc_start: 0.6747 (t80) cc_final: 0.6519 (t80) REVERT: V 156 LYS cc_start: 0.5919 (ptpp) cc_final: 0.5376 (tptm) REVERT: V 158 TYR cc_start: 0.6386 (m-80) cc_final: 0.4831 (m-80) REVERT: V 205 LYS cc_start: 0.7470 (tppp) cc_final: 0.7251 (ptpt) REVERT: V 306 LYS cc_start: 0.8231 (tttt) cc_final: 0.7881 (ttpt) REVERT: V 319 MET cc_start: 0.6019 (tpt) cc_final: 0.5514 (ttt) REVERT: a 51 MET cc_start: 0.7722 (mtt) cc_final: 0.7391 (mtt) REVERT: a 93 VAL cc_start: 0.8151 (p) cc_final: 0.7839 (m) REVERT: N 41 ASN cc_start: 0.7380 (m110) cc_final: 0.7171 (m-40) REVERT: N 98 PHE cc_start: 0.7416 (p90) cc_final: 0.7160 (p90) REVERT: N 101 LEU cc_start: 0.7758 (tp) cc_final: 0.7511 (mt) REVERT: N 103 MET cc_start: 0.6440 (ptm) cc_final: 0.6208 (ptp) REVERT: N 135 LYS cc_start: 0.7830 (tptp) cc_final: 0.7428 (tttp) REVERT: N 247 ASP cc_start: 0.7027 (m-30) cc_final: 0.6696 (m-30) REVERT: J 31 GLN cc_start: 0.7528 (tt0) cc_final: 0.7240 (tt0) REVERT: J 54 MET cc_start: 0.8785 (mmm) cc_final: 0.8251 (mmt) REVERT: K 81 ARG cc_start: 0.7222 (mtm-85) cc_final: 0.6836 (mtm110) REVERT: K 123 VAL cc_start: 0.8525 (t) cc_final: 0.8308 (m) REVERT: K 140 ASP cc_start: 0.8077 (t70) cc_final: 0.7744 (t0) REVERT: D 5 LEU cc_start: 0.7564 (pp) cc_final: 0.7356 (tt) REVERT: D 27 ILE cc_start: 0.7819 (tt) cc_final: 0.7452 (mt) REVERT: D 56 GLU cc_start: 0.6812 (tt0) cc_final: 0.4985 (tp30) REVERT: D 66 MET cc_start: 0.6823 (ptt) cc_final: 0.6593 (ptt) REVERT: D 103 MET cc_start: 0.3095 (tpt) cc_final: 0.2460 (mmm) REVERT: D 126 LYS cc_start: 0.6701 (mmtm) cc_final: 0.5853 (ptpp) REVERT: D 135 LYS cc_start: 0.7329 (tptp) cc_final: 0.6713 (mmtp) REVERT: D 152 LEU cc_start: 0.7062 (tt) cc_final: 0.6305 (mt) REVERT: D 161 ASP cc_start: 0.6947 (m-30) cc_final: 0.5858 (t0) REVERT: D 247 ASP cc_start: 0.8642 (m-30) cc_final: 0.8262 (m-30) REVERT: D 318 TYR cc_start: 0.6249 (m-80) cc_final: 0.5021 (m-80) REVERT: E 22 ARG cc_start: 0.6318 (mtt90) cc_final: 0.5730 (mtm-85) REVERT: E 59 GLU cc_start: 0.6949 (mm-30) cc_final: 0.6468 (tt0) REVERT: E 103 MET cc_start: 0.4708 (tmm) cc_final: 0.4201 (tpp) REVERT: E 135 LYS cc_start: 0.7606 (mmmm) cc_final: 0.7216 (mptt) REVERT: E 158 TYR cc_start: 0.6814 (m-80) cc_final: 0.5393 (m-80) REVERT: E 293 GLU cc_start: 0.6847 (tp30) cc_final: 0.5993 (tm-30) REVERT: E 319 MET cc_start: 0.5820 (tpt) cc_final: 0.5259 (ttt) REVERT: G 95 ASP cc_start: 0.5399 (m-30) cc_final: 0.5089 (m-30) REVERT: A 60 TYR cc_start: 0.6397 (m-80) cc_final: 0.6003 (m-80) REVERT: A 101 LEU cc_start: 0.8102 (tp) cc_final: 0.7875 (mt) REVERT: A 135 LYS cc_start: 0.7724 (tptp) cc_final: 0.7472 (ttpt) REVERT: A 178 GLN cc_start: 0.3721 (tp40) cc_final: 0.3230 (mp10) REVERT: m 31 GLN cc_start: 0.7723 (tt0) cc_final: 0.7352 (tt0) REVERT: j 4 MET cc_start: 0.7230 (tpt) cc_final: 0.6906 (tpt) REVERT: p 81 ARG cc_start: 0.7249 (mtm-85) cc_final: 0.6736 (mtm110) REVERT: R 27 ILE cc_start: 0.7927 (tt) cc_final: 0.7504 (mt) REVERT: R 56 GLU cc_start: 0.6868 (tt0) cc_final: 0.5187 (tp30) REVERT: R 66 MET cc_start: 0.6886 (ptt) cc_final: 0.6479 (ptt) REVERT: R 126 LYS cc_start: 0.6625 (mmtm) cc_final: 0.5709 (ptpt) REVERT: R 135 LYS cc_start: 0.7711 (tptp) cc_final: 0.7115 (mmtp) REVERT: R 152 LEU cc_start: 0.6914 (tt) cc_final: 0.6230 (mm) REVERT: R 161 ASP cc_start: 0.6655 (m-30) cc_final: 0.5561 (t0) REVERT: W 20 LYS cc_start: 0.5922 (mmtt) cc_final: 0.5649 (tptt) REVERT: W 22 ARG cc_start: 0.6209 (mtt90) cc_final: 0.5220 (mtm-85) REVERT: W 103 MET cc_start: 0.4476 (tmm) cc_final: 0.4047 (tpp) REVERT: W 158 TYR cc_start: 0.6157 (m-80) cc_final: 0.4534 (m-80) REVERT: W 306 LYS cc_start: 0.8094 (tttt) cc_final: 0.7807 (ttmt) REVERT: O 5 LEU cc_start: 0.8423 (tt) cc_final: 0.8202 (tt) REVERT: O 41 ASN cc_start: 0.7449 (m110) cc_final: 0.7221 (m-40) REVERT: O 98 PHE cc_start: 0.7374 (p90) cc_final: 0.7109 (p90) REVERT: O 135 LYS cc_start: 0.7999 (tptp) cc_final: 0.7481 (ttpt) REVERT: O 163 PHE cc_start: 0.5955 (t80) cc_final: 0.5473 (t80) REVERT: O 353 GLU cc_start: 0.7028 (mt-10) cc_final: 0.6777 (pm20) REVERT: c 31 GLN cc_start: 0.7517 (tt0) cc_final: 0.7268 (tt0) REVERT: Y 54 MET cc_start: 0.8142 (mmm) cc_final: 0.7681 (mmm) REVERT: e 81 ARG cc_start: 0.7031 (mtm-85) cc_final: 0.6577 (mtm110) REVERT: S 20 LYS cc_start: 0.7295 (tttp) cc_final: 0.6938 (tptt) REVERT: S 27 ILE cc_start: 0.7766 (tt) cc_final: 0.7404 (mt) REVERT: S 56 GLU cc_start: 0.6644 (tt0) cc_final: 0.5062 (tp30) REVERT: S 126 LYS cc_start: 0.6688 (mmtm) cc_final: 0.5926 (ptpt) REVERT: S 152 LEU cc_start: 0.7278 (tt) cc_final: 0.6667 (mm) REVERT: S 161 ASP cc_start: 0.6796 (m-30) cc_final: 0.5819 (t0) REVERT: T 20 LYS cc_start: 0.5510 (mmtt) cc_final: 0.5197 (tppt) REVERT: T 22 ARG cc_start: 0.6585 (mtt90) cc_final: 0.6047 (mtm-85) REVERT: T 59 GLU cc_start: 0.6944 (mm-30) cc_final: 0.6590 (mm-30) REVERT: T 103 MET cc_start: 0.4692 (tmm) cc_final: 0.3987 (tpp) REVERT: T 117 TRP cc_start: 0.6780 (t60) cc_final: 0.6482 (t60) REVERT: T 135 LYS cc_start: 0.7501 (mmmm) cc_final: 0.7000 (mptt) REVERT: T 146 PHE cc_start: 0.6752 (t80) cc_final: 0.6531 (t80) REVERT: T 156 LYS cc_start: 0.6041 (ptpp) cc_final: 0.5538 (tptm) REVERT: T 158 TYR cc_start: 0.6588 (m-80) cc_final: 0.5126 (m-80) REVERT: T 205 LYS cc_start: 0.7495 (tppp) cc_final: 0.7261 (ptpt) REVERT: T 306 LYS cc_start: 0.8224 (tttt) cc_final: 0.7887 (ttpt) REVERT: X 51 MET cc_start: 0.7822 (mtt) cc_final: 0.7499 (mtt) REVERT: X 93 VAL cc_start: 0.8136 (p) cc_final: 0.7842 (m) REVERT: L 98 PHE cc_start: 0.7418 (p90) cc_final: 0.7149 (p90) REVERT: L 101 LEU cc_start: 0.7738 (tp) cc_final: 0.7484 (mt) REVERT: L 135 LYS cc_start: 0.7836 (tptp) cc_final: 0.7473 (tttp) REVERT: L 184 LYS cc_start: 0.7293 (ptpt) cc_final: 0.7079 (ptmt) REVERT: L 247 ASP cc_start: 0.7008 (m-30) cc_final: 0.6713 (m-30) outliers start: 0 outliers final: 0 residues processed: 1551 average time/residue: 0.6941 time to fit residues: 1849.0548 Evaluate side-chains 825 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 825 time to evaluate : 6.765 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 810 optimal weight: 6.9990 chunk 727 optimal weight: 20.0000 chunk 403 optimal weight: 40.0000 chunk 248 optimal weight: 6.9990 chunk 490 optimal weight: 7.9990 chunk 388 optimal weight: 10.0000 chunk 752 optimal weight: 8.9990 chunk 291 optimal weight: 0.9990 chunk 457 optimal weight: 7.9990 chunk 560 optimal weight: 6.9990 chunk 871 optimal weight: 9.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 99 ASN f 66 HIS ** P 250 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 99 ASN g 66 HIS ** V 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 99 ASN ** A 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 99 ASN j 66 HIS ** R 250 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 328 ASN ** O 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 99 ASN O 140 HIS c 8 ASN ** S 250 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 99 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7703 moved from start: 0.2065 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 77418 Z= 0.322 Angle : 0.633 9.466 104268 Z= 0.336 Chirality : 0.047 0.187 12342 Planarity : 0.004 0.047 13056 Dihedral : 4.733 22.846 10254 Min Nonbonded Distance : 2.435 Molprobity Statistics. All-atom Clashscore : 7.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.76 % Favored : 96.24 % Rotamer: Outliers : 1.81 % Allowed : 10.48 % Favored : 87.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.11 (0.08), residues: 9648 helix: 1.94 (0.10), residues: 2448 sheet: 0.20 (0.11), residues: 2106 loop : -0.94 (0.08), residues: 5094 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP A 117 HIS 0.008 0.001 HIS V 140 PHE 0.027 0.002 PHE O 92 TYR 0.032 0.002 TYR M 60 ARG 0.007 0.001 ARG O 221 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 974 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 154 poor density : 820 time to evaluate : 6.836 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: d 50 ASP cc_start: 0.8124 (t0) cc_final: 0.7912 (t0) REVERT: i 140 ASP cc_start: 0.8013 (t70) cc_final: 0.7686 (t0) REVERT: C 5 LEU cc_start: 0.8080 (pp) cc_final: 0.7803 (tt) REVERT: C 27 ILE cc_start: 0.7661 (tt) cc_final: 0.7288 (mt) REVERT: C 30 MET cc_start: 0.4264 (tpp) cc_final: 0.4047 (tpp) REVERT: C 126 LYS cc_start: 0.6657 (mmtm) cc_final: 0.5787 (ptpp) REVERT: C 152 LEU cc_start: 0.6959 (tt) cc_final: 0.6439 (mm) REVERT: C 161 ASP cc_start: 0.6971 (m-30) cc_final: 0.6107 (t0) REVERT: C 217 ILE cc_start: 0.7073 (mm) cc_final: 0.6779 (tp) REVERT: C 247 ASP cc_start: 0.8558 (m-30) cc_final: 0.8127 (m-30) REVERT: C 318 TYR cc_start: 0.6355 (m-80) cc_final: 0.5146 (m-80) REVERT: F 59 GLU cc_start: 0.7025 (mm-30) cc_final: 0.6382 (tt0) REVERT: F 156 LYS cc_start: 0.6314 (ptpp) cc_final: 0.5887 (tptm) REVERT: F 158 TYR cc_start: 0.5776 (m-80) cc_final: 0.5501 (m-80) REVERT: F 318 TYR cc_start: 0.5933 (p90) cc_final: 0.5699 (p90) REVERT: F 319 MET cc_start: 0.6612 (mmm) cc_final: 0.6314 (ttt) REVERT: B 146 PHE cc_start: 0.5707 (t80) cc_final: 0.5483 (t80) REVERT: k 31 GLN cc_start: 0.7477 (tt0) cc_final: 0.7065 (tt0) REVERT: f 4 MET cc_start: 0.7184 (tpt) cc_final: 0.6876 (tpt) REVERT: n 127 ILE cc_start: 0.8782 (mt) cc_final: 0.8415 (tt) REVERT: n 140 ASP cc_start: 0.8196 (t70) cc_final: 0.7849 (t0) REVERT: P 20 LYS cc_start: 0.7447 (tttp) cc_final: 0.7234 (tttp) REVERT: P 27 ILE cc_start: 0.7888 (tt) cc_final: 0.7420 (mt) REVERT: P 126 LYS cc_start: 0.6663 (mmtm) cc_final: 0.5659 (ptpp) REVERT: P 135 LYS cc_start: 0.7783 (tptp) cc_final: 0.7260 (mmtp) REVERT: P 152 LEU cc_start: 0.6591 (tt) cc_final: 0.6024 (mm) REVERT: P 345 MET cc_start: 0.7228 (ptp) cc_final: 0.6706 (ptp) REVERT: U 30 MET cc_start: 0.5806 (tmm) cc_final: 0.5577 (mtm) REVERT: U 103 MET cc_start: 0.4718 (tmm) cc_final: 0.4260 (tpp) REVERT: U 194 MET cc_start: 0.4826 (ttm) cc_final: 0.4548 (ttp) REVERT: U 306 LYS cc_start: 0.8119 (tttt) cc_final: 0.7873 (ttpt) REVERT: U 319 MET cc_start: 0.5876 (OUTLIER) cc_final: 0.5528 (ttp) REVERT: Z 79 ILE cc_start: 0.8495 (mt) cc_final: 0.8285 (mm) REVERT: Z 94 THR cc_start: 0.7367 (m) cc_final: 0.7134 (p) REVERT: M 135 LYS cc_start: 0.8016 (tptp) cc_final: 0.7475 (ttpt) REVERT: M 146 PHE cc_start: 0.5706 (t80) cc_final: 0.5435 (t80) REVERT: M 160 VAL cc_start: 0.4081 (p) cc_final: 0.3258 (p) REVERT: M 345 MET cc_start: 0.6430 (mtm) cc_final: 0.6068 (mtm) REVERT: g 4 MET cc_start: 0.7275 (tpt) cc_final: 0.6903 (tpt) REVERT: g 54 MET cc_start: 0.8624 (mmm) cc_final: 0.8322 (mmt) REVERT: Q 20 LYS cc_start: 0.7418 (tttp) cc_final: 0.7086 (tptt) REVERT: Q 25 ARG cc_start: 0.5064 (ptt180) cc_final: 0.4784 (ptt180) REVERT: Q 56 GLU cc_start: 0.6799 (tt0) cc_final: 0.5271 (tp30) REVERT: Q 126 LYS cc_start: 0.6837 (mmtm) cc_final: 0.6123 (ptpt) REVERT: Q 152 LEU cc_start: 0.7649 (tt) cc_final: 0.7088 (mm) REVERT: Q 161 ASP cc_start: 0.7006 (m-30) cc_final: 0.6046 (t0) REVERT: V 20 LYS cc_start: 0.5844 (mmtt) cc_final: 0.5562 (tppt) REVERT: V 30 MET cc_start: 0.5885 (tmm) cc_final: 0.5584 (mtp) REVERT: V 59 GLU cc_start: 0.6990 (mm-30) cc_final: 0.6631 (mm-30) REVERT: V 141 GLU cc_start: 0.6375 (pm20) cc_final: 0.6109 (pm20) REVERT: V 145 ASN cc_start: 0.5445 (OUTLIER) cc_final: 0.4554 (p0) REVERT: V 146 PHE cc_start: 0.6883 (t80) cc_final: 0.6615 (t80) REVERT: V 205 LYS cc_start: 0.7574 (tppp) cc_final: 0.7357 (ptpt) REVERT: V 306 LYS cc_start: 0.8384 (tttt) cc_final: 0.8179 (ttpt) REVERT: V 319 MET cc_start: 0.5920 (tpt) cc_final: 0.5609 (ttt) REVERT: N 135 LYS cc_start: 0.7833 (tptp) cc_final: 0.7582 (tttp) REVERT: N 178 GLN cc_start: 0.3900 (tp40) cc_final: 0.3432 (tp40) REVERT: N 247 ASP cc_start: 0.7055 (m-30) cc_final: 0.6804 (m-30) REVERT: K 140 ASP cc_start: 0.8067 (t70) cc_final: 0.7700 (t0) REVERT: D 27 ILE cc_start: 0.7618 (tt) cc_final: 0.7234 (mt) REVERT: D 30 MET cc_start: 0.4372 (tpp) cc_final: 0.4092 (tpp) REVERT: D 126 LYS cc_start: 0.6789 (mmtm) cc_final: 0.5884 (ptpp) REVERT: D 152 LEU cc_start: 0.6918 (tt) cc_final: 0.6419 (mm) REVERT: D 161 ASP cc_start: 0.7007 (m-30) cc_final: 0.6084 (t0) REVERT: D 217 ILE cc_start: 0.7055 (mm) cc_final: 0.6627 (tp) REVERT: D 247 ASP cc_start: 0.8569 (m-30) cc_final: 0.8138 (m-30) REVERT: D 318 TYR cc_start: 0.6397 (m-80) cc_final: 0.5195 (m-80) REVERT: E 59 GLU cc_start: 0.7092 (mm-30) cc_final: 0.6526 (tt0) REVERT: E 156 LYS cc_start: 0.6308 (ptpp) cc_final: 0.5956 (tptm) REVERT: E 318 TYR cc_start: 0.5779 (p90) cc_final: 0.5563 (p90) REVERT: E 319 MET cc_start: 0.6113 (tpt) cc_final: 0.5740 (ttt) REVERT: A 146 PHE cc_start: 0.5697 (t80) cc_final: 0.5386 (t80) REVERT: m 31 GLN cc_start: 0.7322 (tt0) cc_final: 0.7006 (tt0) REVERT: j 4 MET cc_start: 0.7187 (tpt) cc_final: 0.6873 (tpt) REVERT: p 127 ILE cc_start: 0.8789 (mt) cc_final: 0.8417 (tt) REVERT: R 10 ILE cc_start: 0.8693 (mm) cc_final: 0.8397 (mm) REVERT: R 20 LYS cc_start: 0.7444 (tttp) cc_final: 0.7234 (tttp) REVERT: R 27 ILE cc_start: 0.7906 (tt) cc_final: 0.7432 (mt) REVERT: R 126 LYS cc_start: 0.6653 (mmtm) cc_final: 0.5635 (ptpp) REVERT: R 135 LYS cc_start: 0.7779 (tptp) cc_final: 0.7278 (mmtp) REVERT: R 152 LEU cc_start: 0.6605 (tt) cc_final: 0.6043 (mm) REVERT: W 20 LYS cc_start: 0.5769 (mmtt) cc_final: 0.5474 (tptt) REVERT: W 30 MET cc_start: 0.5708 (tmm) cc_final: 0.5480 (mtm) REVERT: W 103 MET cc_start: 0.4588 (tmm) cc_final: 0.4126 (tpp) REVERT: W 194 MET cc_start: 0.4722 (ttm) cc_final: 0.4447 (ttp) REVERT: W 306 LYS cc_start: 0.8128 (tttt) cc_final: 0.7888 (ttpt) REVERT: W 319 MET cc_start: 0.6068 (OUTLIER) cc_final: 0.5714 (ttp) REVERT: b 79 ILE cc_start: 0.8501 (mt) cc_final: 0.8301 (mm) REVERT: b 84 ASN cc_start: 0.8378 (t0) cc_final: 0.8134 (t0) REVERT: b 94 THR cc_start: 0.7375 (m) cc_final: 0.7143 (p) REVERT: O 135 LYS cc_start: 0.8005 (tptp) cc_final: 0.7500 (tttp) REVERT: O 146 PHE cc_start: 0.5746 (t80) cc_final: 0.5348 (t80) REVERT: O 345 MET cc_start: 0.6446 (mtm) cc_final: 0.6085 (mtm) REVERT: O 353 GLU cc_start: 0.7206 (mt-10) cc_final: 0.6853 (pm20) REVERT: Y 4 MET cc_start: 0.7372 (tpt) cc_final: 0.7015 (tpt) REVERT: Y 54 MET cc_start: 0.8633 (mmm) cc_final: 0.8254 (mmm) REVERT: e 47 MET cc_start: 0.8387 (mmp) cc_final: 0.8167 (mmm) REVERT: S 20 LYS cc_start: 0.7372 (tttp) cc_final: 0.7044 (tptt) REVERT: S 30 MET cc_start: 0.4082 (tpp) cc_final: 0.3753 (tpp) REVERT: S 56 GLU cc_start: 0.6795 (tt0) cc_final: 0.5263 (tp30) REVERT: S 126 LYS cc_start: 0.6845 (mmtm) cc_final: 0.6113 (ptpt) REVERT: S 152 LEU cc_start: 0.7630 (tt) cc_final: 0.7027 (mm) REVERT: S 161 ASP cc_start: 0.7006 (m-30) cc_final: 0.6033 (t0) REVERT: T 20 LYS cc_start: 0.5832 (mmtt) cc_final: 0.5545 (tppt) REVERT: T 59 GLU cc_start: 0.6969 (mm-30) cc_final: 0.6630 (mm-30) REVERT: T 141 GLU cc_start: 0.6401 (pm20) cc_final: 0.6055 (pm20) REVERT: T 146 PHE cc_start: 0.6778 (t80) cc_final: 0.6453 (t80) REVERT: T 205 LYS cc_start: 0.7638 (tppp) cc_final: 0.7379 (ptpt) REVERT: T 306 LYS cc_start: 0.8381 (tttt) cc_final: 0.8167 (ttpt) REVERT: T 349 ASP cc_start: 0.7672 (m-30) cc_final: 0.7191 (t0) REVERT: L 98 PHE cc_start: 0.7460 (p90) cc_final: 0.7193 (p90) REVERT: L 178 GLN cc_start: 0.3909 (tp40) cc_final: 0.3438 (tp40) REVERT: L 184 LYS cc_start: 0.7393 (ptpt) cc_final: 0.7054 (ptmt) REVERT: L 247 ASP cc_start: 0.7106 (m-30) cc_final: 0.6883 (m-30) outliers start: 154 outliers final: 117 residues processed: 950 average time/residue: 0.6706 time to fit residues: 1122.4482 Evaluate side-chains 794 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 674 time to evaluate : 6.663 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain i residue 27 VAL Chi-restraints excluded: chain i residue 69 SER Chi-restraints excluded: chain i residue 135 GLU Chi-restraints excluded: chain C residue 17 THR Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 69 VAL Chi-restraints excluded: chain F residue 86 ILE Chi-restraints excluded: chain F residue 223 VAL Chi-restraints excluded: chain F residue 297 THR Chi-restraints excluded: chain I residue 30 VAL Chi-restraints excluded: chain I residue 127 SER Chi-restraints excluded: chain B residue 71 THR Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 137 VAL Chi-restraints excluded: chain B residue 191 ILE Chi-restraints excluded: chain B residue 202 ARG Chi-restraints excluded: chain B residue 219 ILE Chi-restraints excluded: chain k residue 139 LEU Chi-restraints excluded: chain n residue 27 VAL Chi-restraints excluded: chain n residue 40 ASP Chi-restraints excluded: chain n residue 69 SER Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 51 VAL Chi-restraints excluded: chain P residue 69 VAL Chi-restraints excluded: chain P residue 318 TYR Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 151 VAL Chi-restraints excluded: chain U residue 181 THR Chi-restraints excluded: chain U residue 223 VAL Chi-restraints excluded: chain U residue 297 THR Chi-restraints excluded: chain U residue 319 MET Chi-restraints excluded: chain Z residue 30 VAL Chi-restraints excluded: chain Z residue 95 ASP Chi-restraints excluded: chain Z residue 127 SER Chi-restraints excluded: chain M residue 61 ILE Chi-restraints excluded: chain M residue 132 VAL Chi-restraints excluded: chain M residue 137 VAL Chi-restraints excluded: chain l residue 139 LEU Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 69 SER Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 69 VAL Chi-restraints excluded: chain Q residue 338 LYS Chi-restraints excluded: chain V residue 86 ILE Chi-restraints excluded: chain V residue 145 ASN Chi-restraints excluded: chain V residue 151 VAL Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain V residue 285 GLU Chi-restraints excluded: chain V residue 297 THR Chi-restraints excluded: chain a residue 20 THR Chi-restraints excluded: chain a residue 30 VAL Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 127 SER Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 132 VAL Chi-restraints excluded: chain N residue 160 VAL Chi-restraints excluded: chain N residue 191 ILE Chi-restraints excluded: chain N residue 265 VAL Chi-restraints excluded: chain K residue 27 VAL Chi-restraints excluded: chain K residue 69 SER Chi-restraints excluded: chain D residue 17 THR Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 69 VAL Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 223 VAL Chi-restraints excluded: chain E residue 297 THR Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 127 SER Chi-restraints excluded: chain A residue 71 THR Chi-restraints excluded: chain A residue 77 VAL Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 202 ARG Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain m residue 139 LEU Chi-restraints excluded: chain p residue 27 VAL Chi-restraints excluded: chain p residue 40 ASP Chi-restraints excluded: chain p residue 69 SER Chi-restraints excluded: chain p residue 77 GLU Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 69 VAL Chi-restraints excluded: chain R residue 318 TYR Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 151 VAL Chi-restraints excluded: chain W residue 181 THR Chi-restraints excluded: chain W residue 223 VAL Chi-restraints excluded: chain W residue 297 THR Chi-restraints excluded: chain W residue 319 MET Chi-restraints excluded: chain b residue 30 VAL Chi-restraints excluded: chain b residue 95 ASP Chi-restraints excluded: chain b residue 127 SER Chi-restraints excluded: chain O residue 77 VAL Chi-restraints excluded: chain O residue 132 VAL Chi-restraints excluded: chain O residue 137 VAL Chi-restraints excluded: chain O residue 160 VAL Chi-restraints excluded: chain c residue 139 LEU Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 69 VAL Chi-restraints excluded: chain S residue 338 LYS Chi-restraints excluded: chain T residue 86 ILE Chi-restraints excluded: chain T residue 93 LEU Chi-restraints excluded: chain T residue 151 VAL Chi-restraints excluded: chain T residue 223 VAL Chi-restraints excluded: chain T residue 285 GLU Chi-restraints excluded: chain T residue 297 THR Chi-restraints excluded: chain X residue 30 VAL Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain X residue 127 SER Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 77 VAL Chi-restraints excluded: chain L residue 132 VAL Chi-restraints excluded: chain L residue 160 VAL Chi-restraints excluded: chain L residue 191 ILE Chi-restraints excluded: chain L residue 265 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 484 optimal weight: 9.9990 chunk 270 optimal weight: 7.9990 chunk 725 optimal weight: 10.0000 chunk 593 optimal weight: 10.0000 chunk 240 optimal weight: 2.9990 chunk 873 optimal weight: 10.0000 chunk 943 optimal weight: 5.9990 chunk 777 optimal weight: 20.0000 chunk 866 optimal weight: 20.0000 chunk 297 optimal weight: 20.0000 chunk 700 optimal weight: 20.0000 overall best weight: 7.3992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 328 ASN I 123 ASN B 68 ASN B 116 ASN ** P 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 328 ASN Z 123 ASN M 41 ASN M 68 ASN M 140 HIS V 328 ASN E 328 ASN A 41 ASN A 68 ASN ** R 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 123 ASN O 68 ASN Y 66 HIS T 328 ASN L 41 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7737 moved from start: 0.2846 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.045 77418 Z= 0.368 Angle : 0.650 11.041 104268 Z= 0.346 Chirality : 0.048 0.172 12342 Planarity : 0.004 0.049 13056 Dihedral : 5.057 24.073 10254 Min Nonbonded Distance : 2.500 Molprobity Statistics. All-atom Clashscore : 8.56 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.07 % Favored : 95.89 % Rotamer: Outliers : 2.73 % Allowed : 14.98 % Favored : 82.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.52 (0.08), residues: 9648 helix: 1.47 (0.10), residues: 2460 sheet: -0.33 (0.11), residues: 2106 loop : -1.29 (0.08), residues: 5082 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP T 117 HIS 0.007 0.002 HIS F 140 PHE 0.031 0.002 PHE B 92 TYR 0.024 0.002 TYR M 60 ARG 0.005 0.001 ARG N 221 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 968 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 232 poor density : 736 time to evaluate : 6.769 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: i 140 ASP cc_start: 0.8104 (t70) cc_final: 0.7737 (t0) REVERT: C 5 LEU cc_start: 0.8046 (pp) cc_final: 0.7775 (tt) REVERT: C 27 ILE cc_start: 0.7815 (tt) cc_final: 0.7482 (mt) REVERT: C 30 MET cc_start: 0.4264 (tpp) cc_final: 0.3985 (tpp) REVERT: C 66 MET cc_start: 0.7975 (ptt) cc_final: 0.7743 (ptp) REVERT: C 126 LYS cc_start: 0.6736 (mmtm) cc_final: 0.5902 (ptpp) REVERT: C 152 LEU cc_start: 0.7490 (OUTLIER) cc_final: 0.6835 (mm) REVERT: C 247 ASP cc_start: 0.8587 (m-30) cc_final: 0.8138 (m-30) REVERT: C 318 TYR cc_start: 0.6519 (m-80) cc_final: 0.5470 (m-80) REVERT: F 30 MET cc_start: 0.6363 (tpp) cc_final: 0.6081 (tpp) REVERT: F 59 GLU cc_start: 0.7002 (mm-30) cc_final: 0.6292 (tt0) REVERT: F 102 CYS cc_start: 0.8020 (t) cc_final: 0.7759 (t) REVERT: F 141 GLU cc_start: 0.6308 (pm20) cc_final: 0.5993 (pm20) REVERT: F 156 LYS cc_start: 0.6445 (ptpp) cc_final: 0.5971 (tptm) REVERT: F 158 TYR cc_start: 0.5772 (m-80) cc_final: 0.5353 (m-80) REVERT: B 45 GLU cc_start: 0.5589 (tp30) cc_final: 0.5276 (mm-30) REVERT: B 226 LEU cc_start: 0.7552 (OUTLIER) cc_final: 0.7195 (pt) REVERT: n 140 ASP cc_start: 0.8315 (t70) cc_final: 0.8000 (t0) REVERT: P 20 LYS cc_start: 0.7534 (tttp) cc_final: 0.7243 (tttp) REVERT: P 27 ILE cc_start: 0.7899 (tt) cc_final: 0.7677 (tp) REVERT: P 126 LYS cc_start: 0.6739 (mmtm) cc_final: 0.5884 (ptpt) REVERT: P 152 LEU cc_start: 0.7122 (OUTLIER) cc_final: 0.6532 (mm) REVERT: P 345 MET cc_start: 0.7211 (ptp) cc_final: 0.6430 (ptp) REVERT: U 98 PHE cc_start: 0.4894 (p90) cc_final: 0.4629 (p90) REVERT: U 103 MET cc_start: 0.4653 (tmm) cc_final: 0.4402 (tpp) REVERT: U 194 MET cc_start: 0.4733 (ttm) cc_final: 0.4463 (ttp) REVERT: U 319 MET cc_start: 0.6246 (OUTLIER) cc_final: 0.6030 (ttp) REVERT: Z 79 ILE cc_start: 0.8504 (mt) cc_final: 0.8275 (mm) REVERT: Z 94 THR cc_start: 0.7278 (m) cc_final: 0.7043 (p) REVERT: M 135 LYS cc_start: 0.7823 (tptp) cc_final: 0.7571 (tttp) REVERT: M 146 PHE cc_start: 0.5579 (t80) cc_final: 0.5196 (t80) REVERT: M 158 TYR cc_start: 0.6689 (m-80) cc_final: 0.6107 (m-80) REVERT: M 226 LEU cc_start: 0.7886 (OUTLIER) cc_final: 0.7136 (pt) REVERT: M 261 TYR cc_start: 0.7450 (m-10) cc_final: 0.6995 (m-80) REVERT: g 54 MET cc_start: 0.8802 (mmm) cc_final: 0.8564 (mmt) REVERT: Q 56 GLU cc_start: 0.6905 (tt0) cc_final: 0.5160 (tp30) REVERT: Q 126 LYS cc_start: 0.6520 (mmtm) cc_final: 0.5874 (ptpt) REVERT: Q 152 LEU cc_start: 0.7841 (tt) cc_final: 0.7318 (mm) REVERT: V 146 PHE cc_start: 0.6867 (t80) cc_final: 0.6648 (t80) REVERT: V 158 TYR cc_start: 0.5578 (m-80) cc_final: 0.5068 (m-80) REVERT: V 284 GLU cc_start: 0.7160 (OUTLIER) cc_final: 0.6815 (mm-30) REVERT: V 306 LYS cc_start: 0.8445 (tttt) cc_final: 0.8208 (ttpt) REVERT: V 318 TYR cc_start: 0.6049 (OUTLIER) cc_final: 0.5678 (p90) REVERT: V 319 MET cc_start: 0.6537 (tpt) cc_final: 0.6223 (ttt) REVERT: K 140 ASP cc_start: 0.8076 (t70) cc_final: 0.7709 (t0) REVERT: D 27 ILE cc_start: 0.7805 (tt) cc_final: 0.7473 (mt) REVERT: D 30 MET cc_start: 0.4389 (tpp) cc_final: 0.4140 (tpp) REVERT: D 126 LYS cc_start: 0.6807 (mmtm) cc_final: 0.5939 (ptpp) REVERT: D 152 LEU cc_start: 0.7273 (OUTLIER) cc_final: 0.6508 (mm) REVERT: D 247 ASP cc_start: 0.8575 (m-30) cc_final: 0.8130 (m-30) REVERT: D 318 TYR cc_start: 0.6566 (m-80) cc_final: 0.5520 (m-80) REVERT: E 59 GLU cc_start: 0.7034 (mm-30) cc_final: 0.6629 (mm-30) REVERT: E 102 CYS cc_start: 0.7542 (t) cc_final: 0.6666 (t) REVERT: E 319 MET cc_start: 0.6432 (tpt) cc_final: 0.6045 (ttt) REVERT: A 45 GLU cc_start: 0.5635 (tp30) cc_final: 0.5325 (mm-30) REVERT: A 146 PHE cc_start: 0.5721 (t80) cc_final: 0.5170 (t80) REVERT: A 226 LEU cc_start: 0.7767 (OUTLIER) cc_final: 0.7334 (pt) REVERT: R 20 LYS cc_start: 0.7527 (tttp) cc_final: 0.7233 (tttp) REVERT: R 27 ILE cc_start: 0.7905 (tt) cc_final: 0.7683 (tp) REVERT: R 126 LYS cc_start: 0.6733 (mmtm) cc_final: 0.5869 (ptpt) REVERT: R 152 LEU cc_start: 0.7252 (OUTLIER) cc_final: 0.6670 (mm) REVERT: W 98 PHE cc_start: 0.5107 (p90) cc_final: 0.4786 (p90) REVERT: W 103 MET cc_start: 0.4546 (tmm) cc_final: 0.4279 (tpp) REVERT: W 194 MET cc_start: 0.4665 (ttm) cc_final: 0.4387 (ttp) REVERT: W 306 LYS cc_start: 0.8136 (tttt) cc_final: 0.7852 (ttmt) REVERT: W 319 MET cc_start: 0.6234 (OUTLIER) cc_final: 0.6016 (ttp) REVERT: b 79 ILE cc_start: 0.8508 (mt) cc_final: 0.8288 (mm) REVERT: b 94 THR cc_start: 0.7278 (m) cc_final: 0.7042 (p) REVERT: O 53 LEU cc_start: 0.3143 (OUTLIER) cc_final: 0.2637 (pt) REVERT: O 135 LYS cc_start: 0.7802 (tptp) cc_final: 0.7590 (tttp) REVERT: O 146 PHE cc_start: 0.5592 (t80) cc_final: 0.5160 (t80) REVERT: O 226 LEU cc_start: 0.7859 (OUTLIER) cc_final: 0.7112 (pt) REVERT: S 56 GLU cc_start: 0.6909 (tt0) cc_final: 0.5201 (tp30) REVERT: S 126 LYS cc_start: 0.6527 (mmtm) cc_final: 0.5866 (ptpt) REVERT: S 152 LEU cc_start: 0.7762 (tt) cc_final: 0.7254 (mm) REVERT: T 59 GLU cc_start: 0.6950 (mm-30) cc_final: 0.6629 (mm-30) REVERT: T 146 PHE cc_start: 0.6688 (t80) cc_final: 0.6440 (t80) REVERT: T 158 TYR cc_start: 0.5651 (m-80) cc_final: 0.5185 (m-80) REVERT: T 284 GLU cc_start: 0.7178 (OUTLIER) cc_final: 0.6839 (mm-30) REVERT: T 306 LYS cc_start: 0.8419 (tttt) cc_final: 0.8179 (ttpt) REVERT: T 349 ASP cc_start: 0.7910 (m-30) cc_final: 0.7394 (t0) REVERT: L 45 GLU cc_start: 0.5836 (tp30) cc_final: 0.5561 (mm-30) REVERT: L 184 LYS cc_start: 0.7399 (ptpt) cc_final: 0.7138 (ptmt) outliers start: 232 outliers final: 162 residues processed: 936 average time/residue: 0.6611 time to fit residues: 1097.5185 Evaluate side-chains 803 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 627 time to evaluate : 6.772 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain h residue 51 THR Chi-restraints excluded: chain h residue 79 ILE Chi-restraints excluded: chain h residue 112 ASP Chi-restraints excluded: chain h residue 139 LEU Chi-restraints excluded: chain i residue 69 SER Chi-restraints excluded: chain i residue 135 GLU Chi-restraints excluded: chain C residue 17 THR Chi-restraints excluded: chain C residue 25 ARG Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 56 GLU Chi-restraints excluded: chain C residue 69 VAL Chi-restraints excluded: chain C residue 152 LEU Chi-restraints excluded: chain F residue 86 ILE Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 145 ASN Chi-restraints excluded: chain F residue 208 LEU Chi-restraints excluded: chain F residue 223 VAL Chi-restraints excluded: chain F residue 297 THR Chi-restraints excluded: chain I residue 30 VAL Chi-restraints excluded: chain I residue 127 SER Chi-restraints excluded: chain B residue 71 THR Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 191 ILE Chi-restraints excluded: chain B residue 202 ARG Chi-restraints excluded: chain B residue 219 ILE Chi-restraints excluded: chain B residue 226 LEU Chi-restraints excluded: chain B residue 235 GLU Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 139 LEU Chi-restraints excluded: chain n residue 40 ASP Chi-restraints excluded: chain n residue 69 SER Chi-restraints excluded: chain n residue 77 GLU Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 51 VAL Chi-restraints excluded: chain P residue 137 VAL Chi-restraints excluded: chain P residue 152 LEU Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain P residue 203 VAL Chi-restraints excluded: chain P residue 314 VAL Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 88 THR Chi-restraints excluded: chain U residue 145 ASN Chi-restraints excluded: chain U residue 151 VAL Chi-restraints excluded: chain U residue 223 VAL Chi-restraints excluded: chain U residue 228 GLU Chi-restraints excluded: chain U residue 297 THR Chi-restraints excluded: chain U residue 319 MET Chi-restraints excluded: chain Z residue 30 VAL Chi-restraints excluded: chain Z residue 81 ASP Chi-restraints excluded: chain Z residue 95 ASP Chi-restraints excluded: chain Z residue 127 SER Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 61 ILE Chi-restraints excluded: chain M residue 132 VAL Chi-restraints excluded: chain M residue 226 LEU Chi-restraints excluded: chain l residue 19 LEU Chi-restraints excluded: chain l residue 51 THR Chi-restraints excluded: chain l residue 79 ILE Chi-restraints excluded: chain l residue 139 LEU Chi-restraints excluded: chain o residue 69 SER Chi-restraints excluded: chain o residue 71 MET Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 69 VAL Chi-restraints excluded: chain Q residue 338 LYS Chi-restraints excluded: chain V residue 86 ILE Chi-restraints excluded: chain V residue 133 LEU Chi-restraints excluded: chain V residue 145 ASN Chi-restraints excluded: chain V residue 151 VAL Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain V residue 284 GLU Chi-restraints excluded: chain V residue 285 GLU Chi-restraints excluded: chain V residue 297 THR Chi-restraints excluded: chain V residue 318 TYR Chi-restraints excluded: chain a residue 20 THR Chi-restraints excluded: chain a residue 30 VAL Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 108 LYS Chi-restraints excluded: chain a residue 127 SER Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 114 ILE Chi-restraints excluded: chain N residue 132 VAL Chi-restraints excluded: chain N residue 191 ILE Chi-restraints excluded: chain N residue 265 VAL Chi-restraints excluded: chain J residue 51 THR Chi-restraints excluded: chain J residue 79 ILE Chi-restraints excluded: chain J residue 112 ASP Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain K residue 27 VAL Chi-restraints excluded: chain K residue 69 SER Chi-restraints excluded: chain K residue 77 GLU Chi-restraints excluded: chain D residue 17 THR Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 56 GLU Chi-restraints excluded: chain D residue 69 VAL Chi-restraints excluded: chain D residue 152 LEU Chi-restraints excluded: chain D residue 188 VAL Chi-restraints excluded: chain D residue 203 VAL Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 88 THR Chi-restraints excluded: chain E residue 223 VAL Chi-restraints excluded: chain E residue 297 THR Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 127 SER Chi-restraints excluded: chain A residue 71 THR Chi-restraints excluded: chain A residue 77 VAL Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 202 ARG Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain m residue 79 ILE Chi-restraints excluded: chain m residue 139 LEU Chi-restraints excluded: chain p residue 40 ASP Chi-restraints excluded: chain p residue 64 LEU Chi-restraints excluded: chain p residue 69 SER Chi-restraints excluded: chain p residue 77 GLU Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 137 VAL Chi-restraints excluded: chain R residue 152 LEU Chi-restraints excluded: chain R residue 188 VAL Chi-restraints excluded: chain R residue 203 VAL Chi-restraints excluded: chain R residue 314 VAL Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 88 THR Chi-restraints excluded: chain W residue 145 ASN Chi-restraints excluded: chain W residue 151 VAL Chi-restraints excluded: chain W residue 181 THR Chi-restraints excluded: chain W residue 223 VAL Chi-restraints excluded: chain W residue 228 GLU Chi-restraints excluded: chain W residue 297 THR Chi-restraints excluded: chain W residue 319 MET Chi-restraints excluded: chain b residue 30 VAL Chi-restraints excluded: chain b residue 81 ASP Chi-restraints excluded: chain b residue 95 ASP Chi-restraints excluded: chain b residue 127 SER Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 53 LEU Chi-restraints excluded: chain O residue 77 VAL Chi-restraints excluded: chain O residue 132 VAL Chi-restraints excluded: chain O residue 160 VAL Chi-restraints excluded: chain O residue 226 LEU Chi-restraints excluded: chain c residue 51 THR Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 139 LEU Chi-restraints excluded: chain e residue 40 ASP Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 69 VAL Chi-restraints excluded: chain S residue 338 LYS Chi-restraints excluded: chain S residue 352 ILE Chi-restraints excluded: chain T residue 86 ILE Chi-restraints excluded: chain T residue 88 THR Chi-restraints excluded: chain T residue 93 LEU Chi-restraints excluded: chain T residue 133 LEU Chi-restraints excluded: chain T residue 151 VAL Chi-restraints excluded: chain T residue 223 VAL Chi-restraints excluded: chain T residue 284 GLU Chi-restraints excluded: chain T residue 285 GLU Chi-restraints excluded: chain T residue 297 THR Chi-restraints excluded: chain T residue 350 LEU Chi-restraints excluded: chain X residue 30 VAL Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain X residue 108 LYS Chi-restraints excluded: chain X residue 127 SER Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 77 VAL Chi-restraints excluded: chain L residue 86 ILE Chi-restraints excluded: chain L residue 114 ILE Chi-restraints excluded: chain L residue 125 ASP Chi-restraints excluded: chain L residue 132 VAL Chi-restraints excluded: chain L residue 191 ILE Chi-restraints excluded: chain L residue 265 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 862 optimal weight: 20.0000 chunk 656 optimal weight: 6.9990 chunk 453 optimal weight: 20.0000 chunk 96 optimal weight: 20.0000 chunk 416 optimal weight: 7.9990 chunk 586 optimal weight: 20.0000 chunk 876 optimal weight: 10.0000 chunk 927 optimal weight: 7.9990 chunk 457 optimal weight: 0.6980 chunk 830 optimal weight: 5.9990 chunk 250 optimal weight: 8.9990 overall best weight: 5.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 105 GLN B 68 ASN ** P 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 68 ASN N 41 ASN G 105 GLN A 68 ASN ** R 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 68 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7733 moved from start: 0.3111 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 77418 Z= 0.300 Angle : 0.584 11.578 104268 Z= 0.313 Chirality : 0.045 0.170 12342 Planarity : 0.004 0.052 13056 Dihedral : 4.873 23.896 10254 Min Nonbonded Distance : 2.514 Molprobity Statistics. All-atom Clashscore : 8.01 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.11 % Favored : 95.85 % Rotamer: Outliers : 3.51 % Allowed : 16.88 % Favored : 79.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.69 (0.08), residues: 9648 helix: 1.41 (0.10), residues: 2496 sheet: -0.48 (0.11), residues: 2112 loop : -1.45 (0.08), residues: 5040 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP U 117 HIS 0.004 0.001 HIS f 66 PHE 0.022 0.002 PHE R 163 TYR 0.018 0.002 TYR M 60 ARG 0.010 0.000 ARG V 22 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 966 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 298 poor density : 668 time to evaluate : 6.747 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: i 140 ASP cc_start: 0.8076 (t70) cc_final: 0.7722 (t0) REVERT: C 27 ILE cc_start: 0.7827 (tt) cc_final: 0.7516 (mt) REVERT: C 68 ASN cc_start: 0.7702 (p0) cc_final: 0.7424 (p0) REVERT: C 126 LYS cc_start: 0.6715 (mmtm) cc_final: 0.5857 (ptpp) REVERT: C 152 LEU cc_start: 0.7527 (OUTLIER) cc_final: 0.6805 (mm) REVERT: C 247 ASP cc_start: 0.8568 (m-30) cc_final: 0.8248 (m-30) REVERT: F 30 MET cc_start: 0.6580 (tpp) cc_final: 0.6294 (tpp) REVERT: F 59 GLU cc_start: 0.7045 (mm-30) cc_final: 0.6287 (tt0) REVERT: F 102 CYS cc_start: 0.7946 (t) cc_final: 0.7663 (t) REVERT: F 156 LYS cc_start: 0.6411 (ptpp) cc_final: 0.5876 (tptm) REVERT: F 158 TYR cc_start: 0.5885 (m-80) cc_final: 0.5222 (m-80) REVERT: I 70 GLN cc_start: 0.7009 (OUTLIER) cc_final: 0.6763 (mt0) REVERT: B 45 GLU cc_start: 0.5695 (tp30) cc_final: 0.5354 (mm-30) REVERT: f 40 ASP cc_start: 0.8948 (OUTLIER) cc_final: 0.8723 (t0) REVERT: n 140 ASP cc_start: 0.8281 (t70) cc_final: 0.7994 (t0) REVERT: P 20 LYS cc_start: 0.7477 (tttp) cc_final: 0.7171 (tttp) REVERT: P 27 ILE cc_start: 0.7903 (tt) cc_final: 0.7670 (tp) REVERT: P 126 LYS cc_start: 0.6750 (mmtm) cc_final: 0.5923 (ptpt) REVERT: P 152 LEU cc_start: 0.7413 (OUTLIER) cc_final: 0.6856 (mm) REVERT: P 345 MET cc_start: 0.7257 (ptp) cc_final: 0.6784 (ptp) REVERT: U 98 PHE cc_start: 0.4854 (p90) cc_final: 0.4628 (p90) REVERT: U 103 MET cc_start: 0.4956 (tmm) cc_final: 0.4526 (tpp) REVERT: U 207 GLU cc_start: 0.5434 (OUTLIER) cc_final: 0.5199 (mp0) REVERT: U 319 MET cc_start: 0.6376 (OUTLIER) cc_final: 0.6158 (ttp) REVERT: Z 70 GLN cc_start: 0.6895 (OUTLIER) cc_final: 0.6509 (tt0) REVERT: Z 79 ILE cc_start: 0.8510 (mt) cc_final: 0.8306 (mm) REVERT: Z 94 THR cc_start: 0.7465 (OUTLIER) cc_final: 0.7142 (p) REVERT: M 53 LEU cc_start: 0.3177 (OUTLIER) cc_final: 0.2703 (pt) REVERT: M 140 HIS cc_start: 0.7742 (OUTLIER) cc_final: 0.7202 (t-170) REVERT: M 146 PHE cc_start: 0.5489 (t80) cc_final: 0.5043 (t80) REVERT: g 54 MET cc_start: 0.8767 (mmm) cc_final: 0.8540 (mmt) REVERT: Q 56 GLU cc_start: 0.6964 (tt0) cc_final: 0.5267 (tp30) REVERT: Q 126 LYS cc_start: 0.6472 (mmtm) cc_final: 0.5841 (ptpt) REVERT: Q 152 LEU cc_start: 0.7851 (tt) cc_final: 0.7329 (mm) REVERT: Q 312 LYS cc_start: 0.7013 (mmtp) cc_final: 0.6796 (mmtp) REVERT: V 146 PHE cc_start: 0.6911 (t80) cc_final: 0.6664 (t80) REVERT: V 158 TYR cc_start: 0.5610 (m-80) cc_final: 0.5144 (m-80) REVERT: V 284 GLU cc_start: 0.7184 (OUTLIER) cc_final: 0.6794 (mm-30) REVERT: V 306 LYS cc_start: 0.8421 (tttt) cc_final: 0.8138 (ttpt) REVERT: V 318 TYR cc_start: 0.6392 (OUTLIER) cc_final: 0.5974 (p90) REVERT: a 70 GLN cc_start: 0.6997 (OUTLIER) cc_final: 0.6554 (tt0) REVERT: N 45 GLU cc_start: 0.5995 (tp30) cc_final: 0.5662 (mm-30) REVERT: K 140 ASP cc_start: 0.8064 (t70) cc_final: 0.7702 (t0) REVERT: D 27 ILE cc_start: 0.7813 (tt) cc_final: 0.7486 (mt) REVERT: D 30 MET cc_start: 0.4421 (tpp) cc_final: 0.4142 (tpp) REVERT: D 126 LYS cc_start: 0.6723 (mmtm) cc_final: 0.5860 (ptpp) REVERT: D 152 LEU cc_start: 0.7332 (OUTLIER) cc_final: 0.6566 (mm) REVERT: D 247 ASP cc_start: 0.8569 (m-30) cc_final: 0.8248 (m-30) REVERT: E 30 MET cc_start: 0.6416 (tpp) cc_final: 0.6062 (tpp) REVERT: E 59 GLU cc_start: 0.6908 (mm-30) cc_final: 0.6591 (mm-30) REVERT: E 102 CYS cc_start: 0.8049 (t) cc_final: 0.7799 (t) REVERT: E 319 MET cc_start: 0.6627 (tpt) cc_final: 0.6270 (ttp) REVERT: G 70 GLN cc_start: 0.6998 (OUTLIER) cc_final: 0.6757 (mt0) REVERT: A 45 GLU cc_start: 0.5872 (tp30) cc_final: 0.5468 (mm-30) REVERT: A 146 PHE cc_start: 0.5750 (t80) cc_final: 0.5363 (t80) REVERT: A 226 LEU cc_start: 0.7716 (OUTLIER) cc_final: 0.7501 (pt) REVERT: p 47 MET cc_start: 0.8284 (mmp) cc_final: 0.8075 (mmp) REVERT: R 20 LYS cc_start: 0.7459 (tttp) cc_final: 0.7162 (tttp) REVERT: R 126 LYS cc_start: 0.6622 (mmtm) cc_final: 0.5820 (ptpt) REVERT: R 152 LEU cc_start: 0.7421 (OUTLIER) cc_final: 0.6860 (mm) REVERT: W 98 PHE cc_start: 0.4863 (p90) cc_final: 0.4617 (p90) REVERT: W 103 MET cc_start: 0.4917 (OUTLIER) cc_final: 0.4485 (tpp) REVERT: W 319 MET cc_start: 0.6390 (OUTLIER) cc_final: 0.6171 (ttp) REVERT: b 70 GLN cc_start: 0.6895 (OUTLIER) cc_final: 0.6504 (tt0) REVERT: b 94 THR cc_start: 0.7441 (OUTLIER) cc_final: 0.7137 (p) REVERT: O 146 PHE cc_start: 0.5549 (t80) cc_final: 0.5054 (t80) REVERT: c 8 ASN cc_start: 0.7048 (t0) cc_final: 0.6839 (t0) REVERT: S 56 GLU cc_start: 0.6915 (tt0) cc_final: 0.5222 (tp30) REVERT: S 126 LYS cc_start: 0.6486 (mmtm) cc_final: 0.5840 (ptpt) REVERT: S 152 LEU cc_start: 0.7856 (tt) cc_final: 0.7382 (mm) REVERT: S 312 LYS cc_start: 0.6973 (mmtp) cc_final: 0.6745 (mmtp) REVERT: T 59 GLU cc_start: 0.7028 (mm-30) cc_final: 0.6722 (mm-30) REVERT: T 146 PHE cc_start: 0.6735 (t80) cc_final: 0.6468 (t80) REVERT: T 158 TYR cc_start: 0.5515 (m-80) cc_final: 0.5027 (m-80) REVERT: T 284 GLU cc_start: 0.7169 (OUTLIER) cc_final: 0.6786 (mm-30) REVERT: T 306 LYS cc_start: 0.8399 (tttt) cc_final: 0.8126 (ttpt) REVERT: T 349 ASP cc_start: 0.7945 (m-30) cc_final: 0.7425 (t0) REVERT: X 70 GLN cc_start: 0.7001 (OUTLIER) cc_final: 0.6544 (tt0) REVERT: L 184 LYS cc_start: 0.7490 (ptpt) cc_final: 0.7176 (ptmt) outliers start: 298 outliers final: 185 residues processed: 917 average time/residue: 0.6461 time to fit residues: 1057.2396 Evaluate side-chains 825 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 208 poor density : 617 time to evaluate : 6.767 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain h residue 79 ILE Chi-restraints excluded: chain h residue 112 ASP Chi-restraints excluded: chain h residue 139 LEU Chi-restraints excluded: chain i residue 27 VAL Chi-restraints excluded: chain i residue 69 SER Chi-restraints excluded: chain i residue 71 MET Chi-restraints excluded: chain i residue 77 GLU Chi-restraints excluded: chain i residue 135 GLU Chi-restraints excluded: chain C residue 17 THR Chi-restraints excluded: chain C residue 25 ARG Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 69 VAL Chi-restraints excluded: chain C residue 152 LEU Chi-restraints excluded: chain C residue 203 VAL Chi-restraints excluded: chain F residue 86 ILE Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 136 VAL Chi-restraints excluded: chain F residue 145 ASN Chi-restraints excluded: chain F residue 208 LEU Chi-restraints excluded: chain F residue 223 VAL Chi-restraints excluded: chain F residue 297 THR Chi-restraints excluded: chain I residue 30 VAL Chi-restraints excluded: chain I residue 50 VAL Chi-restraints excluded: chain I residue 54 THR Chi-restraints excluded: chain I residue 70 GLN Chi-restraints excluded: chain I residue 127 SER Chi-restraints excluded: chain B residue 71 THR Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 191 ILE Chi-restraints excluded: chain B residue 202 ARG Chi-restraints excluded: chain B residue 235 GLU Chi-restraints excluded: chain B residue 236 MET Chi-restraints excluded: chain k residue 51 THR Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 139 LEU Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain n residue 40 ASP Chi-restraints excluded: chain n residue 64 LEU Chi-restraints excluded: chain n residue 69 SER Chi-restraints excluded: chain n residue 77 GLU Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 51 VAL Chi-restraints excluded: chain P residue 56 GLU Chi-restraints excluded: chain P residue 137 VAL Chi-restraints excluded: chain P residue 152 LEU Chi-restraints excluded: chain P residue 203 VAL Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 88 THR Chi-restraints excluded: chain U residue 136 VAL Chi-restraints excluded: chain U residue 151 VAL Chi-restraints excluded: chain U residue 160 VAL Chi-restraints excluded: chain U residue 181 THR Chi-restraints excluded: chain U residue 207 GLU Chi-restraints excluded: chain U residue 223 VAL Chi-restraints excluded: chain U residue 297 THR Chi-restraints excluded: chain U residue 319 MET Chi-restraints excluded: chain Z residue 30 VAL Chi-restraints excluded: chain Z residue 50 VAL Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 70 GLN Chi-restraints excluded: chain Z residue 81 ASP Chi-restraints excluded: chain Z residue 94 THR Chi-restraints excluded: chain Z residue 95 ASP Chi-restraints excluded: chain Z residue 127 SER Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 53 LEU Chi-restraints excluded: chain M residue 86 ILE Chi-restraints excluded: chain M residue 132 VAL Chi-restraints excluded: chain M residue 140 HIS Chi-restraints excluded: chain M residue 160 VAL Chi-restraints excluded: chain l residue 19 LEU Chi-restraints excluded: chain l residue 51 THR Chi-restraints excluded: chain l residue 62 ILE Chi-restraints excluded: chain l residue 79 ILE Chi-restraints excluded: chain l residue 139 LEU Chi-restraints excluded: chain o residue 69 SER Chi-restraints excluded: chain o residue 71 MET Chi-restraints excluded: chain o residue 142 ILE Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 127 VAL Chi-restraints excluded: chain Q residue 141 GLU Chi-restraints excluded: chain Q residue 338 LYS Chi-restraints excluded: chain V residue 86 ILE Chi-restraints excluded: chain V residue 88 THR Chi-restraints excluded: chain V residue 133 LEU Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 145 ASN Chi-restraints excluded: chain V residue 151 VAL Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain V residue 284 GLU Chi-restraints excluded: chain V residue 285 GLU Chi-restraints excluded: chain V residue 286 LEU Chi-restraints excluded: chain V residue 297 THR Chi-restraints excluded: chain V residue 318 TYR Chi-restraints excluded: chain a residue 20 THR Chi-restraints excluded: chain a residue 30 VAL Chi-restraints excluded: chain a residue 50 VAL Chi-restraints excluded: chain a residue 54 THR Chi-restraints excluded: chain a residue 70 GLN Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 108 LYS Chi-restraints excluded: chain a residue 127 SER Chi-restraints excluded: chain N residue 28 ILE Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 132 VAL Chi-restraints excluded: chain N residue 191 ILE Chi-restraints excluded: chain J residue 79 ILE Chi-restraints excluded: chain J residue 112 ASP Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain K residue 27 VAL Chi-restraints excluded: chain K residue 69 SER Chi-restraints excluded: chain K residue 77 GLU Chi-restraints excluded: chain D residue 17 THR Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 69 VAL Chi-restraints excluded: chain D residue 152 LEU Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 88 THR Chi-restraints excluded: chain E residue 140 HIS Chi-restraints excluded: chain E residue 208 LEU Chi-restraints excluded: chain E residue 223 VAL Chi-restraints excluded: chain E residue 297 THR Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 54 THR Chi-restraints excluded: chain G residue 70 GLN Chi-restraints excluded: chain G residue 127 SER Chi-restraints excluded: chain A residue 71 THR Chi-restraints excluded: chain A residue 77 VAL Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 202 ARG Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain m residue 51 THR Chi-restraints excluded: chain m residue 79 ILE Chi-restraints excluded: chain m residue 139 LEU Chi-restraints excluded: chain p residue 40 ASP Chi-restraints excluded: chain p residue 69 SER Chi-restraints excluded: chain p residue 71 MET Chi-restraints excluded: chain p residue 77 GLU Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 56 GLU Chi-restraints excluded: chain R residue 137 VAL Chi-restraints excluded: chain R residue 152 LEU Chi-restraints excluded: chain R residue 203 VAL Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 88 THR Chi-restraints excluded: chain W residue 103 MET Chi-restraints excluded: chain W residue 136 VAL Chi-restraints excluded: chain W residue 151 VAL Chi-restraints excluded: chain W residue 160 VAL Chi-restraints excluded: chain W residue 181 THR Chi-restraints excluded: chain W residue 223 VAL Chi-restraints excluded: chain W residue 297 THR Chi-restraints excluded: chain W residue 319 MET Chi-restraints excluded: chain b residue 30 VAL Chi-restraints excluded: chain b residue 50 VAL Chi-restraints excluded: chain b residue 54 THR Chi-restraints excluded: chain b residue 70 GLN Chi-restraints excluded: chain b residue 81 ASP Chi-restraints excluded: chain b residue 94 THR Chi-restraints excluded: chain b residue 95 ASP Chi-restraints excluded: chain b residue 127 SER Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 77 VAL Chi-restraints excluded: chain O residue 132 VAL Chi-restraints excluded: chain O residue 152 LEU Chi-restraints excluded: chain c residue 51 THR Chi-restraints excluded: chain c residue 62 ILE Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 139 LEU Chi-restraints excluded: chain e residue 40 ASP Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain e residue 142 ILE Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 127 VAL Chi-restraints excluded: chain S residue 141 GLU Chi-restraints excluded: chain S residue 338 LYS Chi-restraints excluded: chain S residue 352 ILE Chi-restraints excluded: chain T residue 86 ILE Chi-restraints excluded: chain T residue 88 THR Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 151 VAL Chi-restraints excluded: chain T residue 223 VAL Chi-restraints excluded: chain T residue 279 ILE Chi-restraints excluded: chain T residue 284 GLU Chi-restraints excluded: chain T residue 285 GLU Chi-restraints excluded: chain T residue 286 LEU Chi-restraints excluded: chain T residue 297 THR Chi-restraints excluded: chain X residue 30 VAL Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 54 THR Chi-restraints excluded: chain X residue 70 GLN Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain X residue 108 LYS Chi-restraints excluded: chain X residue 127 SER Chi-restraints excluded: chain X residue 138 MET Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 77 VAL Chi-restraints excluded: chain L residue 125 ASP Chi-restraints excluded: chain L residue 132 VAL Chi-restraints excluded: chain L residue 191 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 772 optimal weight: 20.0000 chunk 526 optimal weight: 9.9990 chunk 13 optimal weight: 9.9990 chunk 690 optimal weight: 20.0000 chunk 382 optimal weight: 0.0670 chunk 791 optimal weight: 5.9990 chunk 641 optimal weight: 0.0050 chunk 1 optimal weight: 0.9990 chunk 473 optimal weight: 5.9990 chunk 832 optimal weight: 10.0000 chunk 234 optimal weight: 20.0000 overall best weight: 2.6138 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 68 ASN ** P 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 68 ASN ** D 250 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 68 ASN ** R 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 68 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7698 moved from start: 0.3166 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 77418 Z= 0.165 Angle : 0.504 9.954 104268 Z= 0.270 Chirality : 0.043 0.166 12342 Planarity : 0.003 0.054 13056 Dihedral : 4.451 22.663 10254 Min Nonbonded Distance : 2.563 Molprobity Statistics. All-atom Clashscore : 7.08 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.74 % Favored : 96.25 % Rotamer: Outliers : 2.77 % Allowed : 18.50 % Favored : 78.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.48 (0.08), residues: 9648 helix: 1.70 (0.10), residues: 2502 sheet: -0.42 (0.11), residues: 2124 loop : -1.36 (0.08), residues: 5022 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP W 117 HIS 0.003 0.001 HIS S 250 PHE 0.020 0.001 PHE A 92 TYR 0.017 0.001 TYR M 60 ARG 0.003 0.000 ARG T 22 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 949 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 235 poor density : 714 time to evaluate : 6.669 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: h 54 MET cc_start: 0.8917 (mmm) cc_final: 0.8306 (mmt) REVERT: h 137 ASP cc_start: 0.8316 (m-30) cc_final: 0.8038 (m-30) REVERT: i 140 ASP cc_start: 0.7975 (t70) cc_final: 0.7676 (t0) REVERT: C 27 ILE cc_start: 0.7869 (tt) cc_final: 0.7543 (mt) REVERT: C 68 ASN cc_start: 0.7680 (p0) cc_final: 0.7348 (p0) REVERT: C 126 LYS cc_start: 0.6630 (mmtm) cc_final: 0.5941 (ptpt) REVERT: C 152 LEU cc_start: 0.7527 (OUTLIER) cc_final: 0.6846 (mm) REVERT: C 247 ASP cc_start: 0.8570 (m-30) cc_final: 0.8131 (m-30) REVERT: F 59 GLU cc_start: 0.7061 (mm-30) cc_final: 0.6613 (mm-30) REVERT: I 70 GLN cc_start: 0.6924 (OUTLIER) cc_final: 0.6718 (mt0) REVERT: B 45 GLU cc_start: 0.5834 (tp30) cc_final: 0.5452 (mm-30) REVERT: B 226 LEU cc_start: 0.7485 (OUTLIER) cc_final: 0.7112 (pt) REVERT: n 40 ASP cc_start: 0.8318 (OUTLIER) cc_final: 0.7936 (t0) REVERT: n 140 ASP cc_start: 0.8174 (t70) cc_final: 0.7960 (t0) REVERT: P 20 LYS cc_start: 0.7638 (tttp) cc_final: 0.7336 (tttp) REVERT: P 126 LYS cc_start: 0.6529 (mmtm) cc_final: 0.5819 (ptpt) REVERT: P 152 LEU cc_start: 0.7525 (OUTLIER) cc_final: 0.7020 (mm) REVERT: P 293 GLU cc_start: 0.6726 (tp30) cc_final: 0.6451 (mt-10) REVERT: P 320 THR cc_start: 0.5746 (OUTLIER) cc_final: 0.5413 (t) REVERT: P 345 MET cc_start: 0.7249 (ptp) cc_final: 0.6796 (ptp) REVERT: U 98 PHE cc_start: 0.4745 (p90) cc_final: 0.4531 (p90) REVERT: U 103 MET cc_start: 0.4844 (OUTLIER) cc_final: 0.4292 (tpp) REVERT: U 133 LEU cc_start: 0.6071 (mm) cc_final: 0.5824 (mt) REVERT: U 318 TYR cc_start: 0.5452 (OUTLIER) cc_final: 0.5239 (p90) REVERT: Z 70 GLN cc_start: 0.6907 (OUTLIER) cc_final: 0.6544 (tt0) REVERT: M 146 PHE cc_start: 0.5294 (t80) cc_final: 0.4980 (t80) REVERT: M 226 LEU cc_start: 0.7818 (OUTLIER) cc_final: 0.7220 (pt) REVERT: g 54 MET cc_start: 0.8687 (mmm) cc_final: 0.8476 (mmt) REVERT: Q 56 GLU cc_start: 0.6832 (tt0) cc_final: 0.5349 (tp30) REVERT: Q 66 MET cc_start: 0.7485 (ptm) cc_final: 0.7093 (ttp) REVERT: Q 126 LYS cc_start: 0.6489 (mmtm) cc_final: 0.5823 (ptpt) REVERT: Q 152 LEU cc_start: 0.7932 (tt) cc_final: 0.7429 (mm) REVERT: Q 163 PHE cc_start: 0.6543 (OUTLIER) cc_final: 0.6236 (t80) REVERT: Q 293 GLU cc_start: 0.7303 (tp30) cc_final: 0.6889 (mt-10) REVERT: Q 312 LYS cc_start: 0.7126 (mmtp) cc_final: 0.6886 (mmtp) REVERT: V 66 MET cc_start: 0.5744 (mtm) cc_final: 0.5540 (ptp) REVERT: V 68 ASN cc_start: 0.7581 (t0) cc_final: 0.7197 (m-40) REVERT: V 140 HIS cc_start: 0.5471 (t70) cc_final: 0.5265 (t70) REVERT: V 146 PHE cc_start: 0.6969 (t80) cc_final: 0.6709 (t80) REVERT: V 158 TYR cc_start: 0.5719 (m-80) cc_final: 0.5182 (m-80) REVERT: V 284 GLU cc_start: 0.7158 (OUTLIER) cc_final: 0.6773 (mm-30) REVERT: V 306 LYS cc_start: 0.8451 (tttt) cc_final: 0.8197 (ttpt) REVERT: V 318 TYR cc_start: 0.6166 (OUTLIER) cc_final: 0.5871 (p90) REVERT: V 319 MET cc_start: 0.6212 (OUTLIER) cc_final: 0.5750 (mtp) REVERT: a 70 GLN cc_start: 0.6993 (OUTLIER) cc_final: 0.6583 (tt0) REVERT: N 45 GLU cc_start: 0.5884 (tp30) cc_final: 0.5538 (mm-30) REVERT: J 54 MET cc_start: 0.8855 (mmm) cc_final: 0.8125 (mmt) REVERT: J 137 ASP cc_start: 0.8341 (m-30) cc_final: 0.8062 (m-30) REVERT: K 140 ASP cc_start: 0.8061 (t70) cc_final: 0.7719 (t0) REVERT: D 27 ILE cc_start: 0.7858 (tt) cc_final: 0.7507 (mt) REVERT: D 30 MET cc_start: 0.4386 (tpp) cc_final: 0.4079 (tpp) REVERT: D 126 LYS cc_start: 0.6580 (mmtm) cc_final: 0.5807 (ptpp) REVERT: D 152 LEU cc_start: 0.7552 (OUTLIER) cc_final: 0.6848 (mm) REVERT: D 247 ASP cc_start: 0.8549 (m-30) cc_final: 0.8116 (m-30) REVERT: D 293 GLU cc_start: 0.7208 (tp30) cc_final: 0.6765 (mt-10) REVERT: E 59 GLU cc_start: 0.6999 (mm-30) cc_final: 0.6668 (mm-30) REVERT: E 145 ASN cc_start: 0.5671 (p0) cc_final: 0.4277 (p0) REVERT: E 319 MET cc_start: 0.6585 (tpt) cc_final: 0.6125 (mtp) REVERT: G 70 GLN cc_start: 0.6980 (OUTLIER) cc_final: 0.6707 (mt0) REVERT: A 45 GLU cc_start: 0.5899 (tp30) cc_final: 0.5485 (mm-30) REVERT: A 146 PHE cc_start: 0.5639 (t80) cc_final: 0.4936 (t80) REVERT: p 40 ASP cc_start: 0.8307 (OUTLIER) cc_final: 0.7921 (t0) REVERT: R 20 LYS cc_start: 0.7619 (tttp) cc_final: 0.7308 (tttp) REVERT: R 126 LYS cc_start: 0.6518 (mmtm) cc_final: 0.5802 (ptpt) REVERT: R 152 LEU cc_start: 0.7526 (OUTLIER) cc_final: 0.7027 (mm) REVERT: R 320 THR cc_start: 0.5807 (OUTLIER) cc_final: 0.5475 (t) REVERT: W 30 MET cc_start: 0.6388 (ttp) cc_final: 0.5740 (mtm) REVERT: W 103 MET cc_start: 0.5162 (OUTLIER) cc_final: 0.4639 (tpp) REVERT: W 133 LEU cc_start: 0.6125 (mm) cc_final: 0.5913 (mt) REVERT: b 70 GLN cc_start: 0.6937 (OUTLIER) cc_final: 0.6592 (tt0) REVERT: O 30 MET cc_start: 0.6707 (ttp) cc_final: 0.6104 (tmm) REVERT: O 146 PHE cc_start: 0.5457 (t80) cc_final: 0.5001 (t80) REVERT: O 226 LEU cc_start: 0.7792 (OUTLIER) cc_final: 0.7186 (pt) REVERT: S 56 GLU cc_start: 0.6830 (tt0) cc_final: 0.5350 (tp30) REVERT: S 126 LYS cc_start: 0.6505 (mmtm) cc_final: 0.5819 (ptpt) REVERT: S 152 LEU cc_start: 0.7841 (tt) cc_final: 0.7390 (mm) REVERT: S 312 LYS cc_start: 0.7047 (mmtp) cc_final: 0.6674 (mmtp) REVERT: T 59 GLU cc_start: 0.6831 (mm-30) cc_final: 0.6590 (mm-30) REVERT: T 66 MET cc_start: 0.5993 (mtm) cc_final: 0.5774 (ptp) REVERT: T 68 ASN cc_start: 0.7566 (t0) cc_final: 0.7176 (m-40) REVERT: T 140 HIS cc_start: 0.5256 (t70) cc_final: 0.5047 (t70) REVERT: T 146 PHE cc_start: 0.6730 (t80) cc_final: 0.6495 (t80) REVERT: T 158 TYR cc_start: 0.5584 (m-80) cc_final: 0.5127 (m-80) REVERT: T 284 GLU cc_start: 0.7151 (OUTLIER) cc_final: 0.6765 (mm-30) REVERT: T 306 LYS cc_start: 0.8438 (tttt) cc_final: 0.8190 (ttpt) REVERT: T 349 ASP cc_start: 0.7816 (m-30) cc_final: 0.7402 (t0) REVERT: X 70 GLN cc_start: 0.6984 (OUTLIER) cc_final: 0.6582 (tt0) REVERT: L 184 LYS cc_start: 0.7365 (ptpt) cc_final: 0.7036 (ptmt) REVERT: L 247 ASP cc_start: 0.7079 (m-30) cc_final: 0.6846 (m-30) outliers start: 235 outliers final: 147 residues processed: 900 average time/residue: 0.6232 time to fit residues: 1000.6370 Evaluate side-chains 805 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 172 poor density : 633 time to evaluate : 6.614 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain h residue 51 THR Chi-restraints excluded: chain h residue 79 ILE Chi-restraints excluded: chain h residue 112 ASP Chi-restraints excluded: chain i residue 69 SER Chi-restraints excluded: chain i residue 77 GLU Chi-restraints excluded: chain i residue 135 GLU Chi-restraints excluded: chain C residue 17 THR Chi-restraints excluded: chain C residue 56 GLU Chi-restraints excluded: chain C residue 69 VAL Chi-restraints excluded: chain C residue 152 LEU Chi-restraints excluded: chain F residue 86 ILE Chi-restraints excluded: chain F residue 145 ASN Chi-restraints excluded: chain F residue 208 LEU Chi-restraints excluded: chain F residue 223 VAL Chi-restraints excluded: chain F residue 297 THR Chi-restraints excluded: chain I residue 30 VAL Chi-restraints excluded: chain I residue 70 GLN Chi-restraints excluded: chain I residue 127 SER Chi-restraints excluded: chain B residue 28 ILE Chi-restraints excluded: chain B residue 71 THR Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 191 ILE Chi-restraints excluded: chain B residue 226 LEU Chi-restraints excluded: chain B residue 320 THR Chi-restraints excluded: chain k residue 51 THR Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain n residue 40 ASP Chi-restraints excluded: chain n residue 64 LEU Chi-restraints excluded: chain n residue 69 SER Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 56 GLU Chi-restraints excluded: chain P residue 137 VAL Chi-restraints excluded: chain P residue 152 LEU Chi-restraints excluded: chain P residue 211 ILE Chi-restraints excluded: chain P residue 314 VAL Chi-restraints excluded: chain P residue 318 TYR Chi-restraints excluded: chain P residue 320 THR Chi-restraints excluded: chain U residue 28 ILE Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 103 MET Chi-restraints excluded: chain U residue 181 THR Chi-restraints excluded: chain U residue 223 VAL Chi-restraints excluded: chain U residue 228 GLU Chi-restraints excluded: chain U residue 297 THR Chi-restraints excluded: chain U residue 318 TYR Chi-restraints excluded: chain U residue 319 MET Chi-restraints excluded: chain Z residue 30 VAL Chi-restraints excluded: chain Z residue 70 GLN Chi-restraints excluded: chain Z residue 81 ASP Chi-restraints excluded: chain Z residue 94 THR Chi-restraints excluded: chain Z residue 95 ASP Chi-restraints excluded: chain Z residue 127 SER Chi-restraints excluded: chain M residue 86 ILE Chi-restraints excluded: chain M residue 132 VAL Chi-restraints excluded: chain M residue 160 VAL Chi-restraints excluded: chain M residue 226 LEU Chi-restraints excluded: chain l residue 62 ILE Chi-restraints excluded: chain l residue 79 ILE Chi-restraints excluded: chain l residue 139 LEU Chi-restraints excluded: chain o residue 64 LEU Chi-restraints excluded: chain o residue 69 SER Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 141 GLU Chi-restraints excluded: chain Q residue 163 PHE Chi-restraints excluded: chain Q residue 258 ILE Chi-restraints excluded: chain Q residue 338 LYS Chi-restraints excluded: chain V residue 86 ILE Chi-restraints excluded: chain V residue 133 LEU Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 145 ASN Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain V residue 253 ILE Chi-restraints excluded: chain V residue 284 GLU Chi-restraints excluded: chain V residue 286 LEU Chi-restraints excluded: chain V residue 297 THR Chi-restraints excluded: chain V residue 318 TYR Chi-restraints excluded: chain V residue 319 MET Chi-restraints excluded: chain a residue 30 VAL Chi-restraints excluded: chain a residue 54 THR Chi-restraints excluded: chain a residue 70 GLN Chi-restraints excluded: chain a residue 108 LYS Chi-restraints excluded: chain a residue 127 SER Chi-restraints excluded: chain N residue 28 ILE Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 114 ILE Chi-restraints excluded: chain N residue 132 VAL Chi-restraints excluded: chain N residue 191 ILE Chi-restraints excluded: chain N residue 265 VAL Chi-restraints excluded: chain J residue 51 THR Chi-restraints excluded: chain J residue 79 ILE Chi-restraints excluded: chain K residue 69 SER Chi-restraints excluded: chain K residue 77 GLU Chi-restraints excluded: chain D residue 17 THR Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 56 GLU Chi-restraints excluded: chain D residue 69 VAL Chi-restraints excluded: chain D residue 152 LEU Chi-restraints excluded: chain D residue 203 VAL Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 140 HIS Chi-restraints excluded: chain E residue 223 VAL Chi-restraints excluded: chain E residue 297 THR Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 70 GLN Chi-restraints excluded: chain G residue 127 SER Chi-restraints excluded: chain A residue 71 THR Chi-restraints excluded: chain A residue 77 VAL Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 320 THR Chi-restraints excluded: chain m residue 51 THR Chi-restraints excluded: chain m residue 79 ILE Chi-restraints excluded: chain p residue 40 ASP Chi-restraints excluded: chain p residue 64 LEU Chi-restraints excluded: chain p residue 69 SER Chi-restraints excluded: chain p residue 77 GLU Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 56 GLU Chi-restraints excluded: chain R residue 69 VAL Chi-restraints excluded: chain R residue 137 VAL Chi-restraints excluded: chain R residue 152 LEU Chi-restraints excluded: chain R residue 211 ILE Chi-restraints excluded: chain R residue 314 VAL Chi-restraints excluded: chain R residue 320 THR Chi-restraints excluded: chain W residue 28 ILE Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 103 MET Chi-restraints excluded: chain W residue 160 VAL Chi-restraints excluded: chain W residue 223 VAL Chi-restraints excluded: chain W residue 297 THR Chi-restraints excluded: chain W residue 319 MET Chi-restraints excluded: chain b residue 30 VAL Chi-restraints excluded: chain b residue 70 GLN Chi-restraints excluded: chain b residue 81 ASP Chi-restraints excluded: chain b residue 94 THR Chi-restraints excluded: chain b residue 95 ASP Chi-restraints excluded: chain b residue 127 SER Chi-restraints excluded: chain O residue 77 VAL Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 152 LEU Chi-restraints excluded: chain O residue 171 ILE Chi-restraints excluded: chain O residue 226 LEU Chi-restraints excluded: chain c residue 62 ILE Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 139 LEU Chi-restraints excluded: chain e residue 40 ASP Chi-restraints excluded: chain e residue 64 LEU Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 141 GLU Chi-restraints excluded: chain S residue 258 ILE Chi-restraints excluded: chain S residue 338 LYS Chi-restraints excluded: chain S residue 352 ILE Chi-restraints excluded: chain T residue 86 ILE Chi-restraints excluded: chain T residue 102 CYS Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 223 VAL Chi-restraints excluded: chain T residue 284 GLU Chi-restraints excluded: chain T residue 297 THR Chi-restraints excluded: chain X residue 30 VAL Chi-restraints excluded: chain X residue 54 THR Chi-restraints excluded: chain X residue 70 GLN Chi-restraints excluded: chain X residue 127 SER Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 77 VAL Chi-restraints excluded: chain L residue 114 ILE Chi-restraints excluded: chain L residue 132 VAL Chi-restraints excluded: chain L residue 191 ILE Chi-restraints excluded: chain L residue 265 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 312 optimal weight: 8.9990 chunk 835 optimal weight: 10.0000 chunk 183 optimal weight: 8.9990 chunk 544 optimal weight: 8.9990 chunk 229 optimal weight: 0.1980 chunk 928 optimal weight: 30.0000 chunk 771 optimal weight: 20.0000 chunk 430 optimal weight: 20.0000 chunk 77 optimal weight: 20.0000 chunk 307 optimal weight: 30.0000 chunk 487 optimal weight: 0.6980 overall best weight: 5.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 140 HIS P 68 ASN a 105 GLN G 123 ASN A 68 ASN R 68 ASN X 105 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7733 moved from start: 0.3417 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 77418 Z= 0.286 Angle : 0.564 7.759 104268 Z= 0.302 Chirality : 0.045 0.168 12342 Planarity : 0.004 0.054 13056 Dihedral : 4.685 22.698 10254 Min Nonbonded Distance : 2.522 Molprobity Statistics. All-atom Clashscore : 7.34 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.43 % Favored : 95.56 % Rotamer: Outliers : 3.95 % Allowed : 18.74 % Favored : 77.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.68 (0.08), residues: 9648 helix: 1.55 (0.10), residues: 2496 sheet: -0.58 (0.11), residues: 2124 loop : -1.46 (0.08), residues: 5028 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP T 117 HIS 0.004 0.001 HIS O 44 PHE 0.014 0.001 PHE V 98 TYR 0.017 0.002 TYR i 99 ARG 0.005 0.000 ARG P 166 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 968 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 336 poor density : 632 time to evaluate : 6.772 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: h 54 MET cc_start: 0.8943 (mmm) cc_final: 0.8291 (mmt) REVERT: i 140 ASP cc_start: 0.8025 (t70) cc_final: 0.7707 (t0) REVERT: C 68 ASN cc_start: 0.7697 (p0) cc_final: 0.7372 (p0) REVERT: C 126 LYS cc_start: 0.6530 (mmtm) cc_final: 0.5900 (ptpt) REVERT: C 152 LEU cc_start: 0.7526 (OUTLIER) cc_final: 0.6846 (mm) REVERT: C 247 ASP cc_start: 0.8540 (m-30) cc_final: 0.8224 (m-30) REVERT: F 59 GLU cc_start: 0.7020 (mm-30) cc_final: 0.6673 (mm-30) REVERT: F 97 GLU cc_start: 0.6159 (OUTLIER) cc_final: 0.5880 (pt0) REVERT: F 141 GLU cc_start: 0.6527 (pm20) cc_final: 0.6206 (pp20) REVERT: F 319 MET cc_start: 0.6646 (mtp) cc_final: 0.6059 (mtm) REVERT: I 70 GLN cc_start: 0.6982 (OUTLIER) cc_final: 0.6742 (mt0) REVERT: B 226 LEU cc_start: 0.7476 (OUTLIER) cc_final: 0.7067 (pt) REVERT: f 40 ASP cc_start: 0.8946 (OUTLIER) cc_final: 0.8723 (t0) REVERT: n 47 MET cc_start: 0.8353 (mmp) cc_final: 0.8093 (mmp) REVERT: P 83 GLU cc_start: 0.5461 (OUTLIER) cc_final: 0.4670 (pm20) REVERT: P 126 LYS cc_start: 0.6540 (mmtm) cc_final: 0.5848 (ptpt) REVERT: P 152 LEU cc_start: 0.7514 (OUTLIER) cc_final: 0.7019 (mm) REVERT: P 320 THR cc_start: 0.6023 (OUTLIER) cc_final: 0.5672 (t) REVERT: P 345 MET cc_start: 0.7276 (ptp) cc_final: 0.6818 (ptp) REVERT: U 98 PHE cc_start: 0.4668 (p90) cc_final: 0.4445 (p90) REVERT: U 103 MET cc_start: 0.4758 (tmm) cc_final: 0.4270 (tpp) REVERT: U 133 LEU cc_start: 0.6043 (mm) cc_final: 0.5792 (mt) REVERT: U 140 HIS cc_start: 0.6801 (t-90) cc_final: 0.6471 (t-90) REVERT: U 207 GLU cc_start: 0.5308 (OUTLIER) cc_final: 0.5064 (mp0) REVERT: U 319 MET cc_start: 0.6457 (OUTLIER) cc_final: 0.6169 (mtp) REVERT: Z 70 GLN cc_start: 0.6913 (OUTLIER) cc_final: 0.6568 (tt0) REVERT: Z 94 THR cc_start: 0.7475 (OUTLIER) cc_final: 0.7221 (p) REVERT: M 146 PHE cc_start: 0.5129 (t80) cc_final: 0.4618 (t80) REVERT: M 226 LEU cc_start: 0.7795 (OUTLIER) cc_final: 0.7177 (pt) REVERT: g 54 MET cc_start: 0.8792 (mmm) cc_final: 0.8562 (mmt) REVERT: Q 56 GLU cc_start: 0.6919 (tt0) cc_final: 0.5295 (tp30) REVERT: Q 152 LEU cc_start: 0.7900 (tt) cc_final: 0.7423 (mm) REVERT: Q 163 PHE cc_start: 0.6550 (OUTLIER) cc_final: 0.6227 (t80) REVERT: Q 293 GLU cc_start: 0.7592 (tp30) cc_final: 0.7218 (tt0) REVERT: Q 312 LYS cc_start: 0.7151 (mmtp) cc_final: 0.6905 (mmtp) REVERT: V 146 PHE cc_start: 0.7004 (t80) cc_final: 0.6764 (t80) REVERT: V 158 TYR cc_start: 0.5284 (m-80) cc_final: 0.4716 (m-80) REVERT: V 284 GLU cc_start: 0.7194 (OUTLIER) cc_final: 0.6724 (mm-30) REVERT: V 306 LYS cc_start: 0.8402 (tttt) cc_final: 0.8145 (ttpt) REVERT: V 318 TYR cc_start: 0.6460 (OUTLIER) cc_final: 0.6001 (p90) REVERT: V 319 MET cc_start: 0.6482 (mtp) cc_final: 0.6036 (mtp) REVERT: a 70 GLN cc_start: 0.7016 (OUTLIER) cc_final: 0.6598 (tt0) REVERT: J 54 MET cc_start: 0.8924 (mmm) cc_final: 0.8274 (mmt) REVERT: K 70 ARG cc_start: 0.8584 (OUTLIER) cc_final: 0.8279 (ttm-80) REVERT: K 140 ASP cc_start: 0.8005 (t70) cc_final: 0.7688 (t0) REVERT: D 27 ILE cc_start: 0.7822 (tt) cc_final: 0.7483 (mt) REVERT: D 30 MET cc_start: 0.4346 (tpp) cc_final: 0.4027 (tpp) REVERT: D 126 LYS cc_start: 0.6601 (mmtm) cc_final: 0.5842 (ptpp) REVERT: D 152 LEU cc_start: 0.7572 (OUTLIER) cc_final: 0.6882 (mm) REVERT: D 247 ASP cc_start: 0.8534 (m-30) cc_final: 0.8219 (m-30) REVERT: D 293 GLU cc_start: 0.7745 (tp30) cc_final: 0.7148 (tt0) REVERT: E 59 GLU cc_start: 0.6992 (mm-30) cc_final: 0.6650 (mm-30) REVERT: E 97 GLU cc_start: 0.6146 (OUTLIER) cc_final: 0.5822 (pt0) REVERT: E 319 MET cc_start: 0.6716 (tpt) cc_final: 0.6312 (mtp) REVERT: G 70 GLN cc_start: 0.6975 (OUTLIER) cc_final: 0.6736 (mt0) REVERT: A 146 PHE cc_start: 0.5774 (t80) cc_final: 0.5425 (t80) REVERT: A 226 LEU cc_start: 0.8006 (OUTLIER) cc_final: 0.7561 (pt) REVERT: R 20 LYS cc_start: 0.7581 (tttp) cc_final: 0.7273 (tttp) REVERT: R 83 GLU cc_start: 0.5469 (OUTLIER) cc_final: 0.4682 (pm20) REVERT: R 126 LYS cc_start: 0.6531 (mmtm) cc_final: 0.5838 (ptpt) REVERT: R 152 LEU cc_start: 0.7521 (OUTLIER) cc_final: 0.7022 (mm) REVERT: W 30 MET cc_start: 0.6138 (ttp) cc_final: 0.5473 (mtp) REVERT: W 103 MET cc_start: 0.4801 (OUTLIER) cc_final: 0.4316 (tpp) REVERT: W 133 LEU cc_start: 0.6110 (mm) cc_final: 0.5870 (mt) REVERT: b 70 GLN cc_start: 0.6978 (OUTLIER) cc_final: 0.6619 (tt0) REVERT: b 94 THR cc_start: 0.7446 (OUTLIER) cc_final: 0.7189 (p) REVERT: O 30 MET cc_start: 0.6596 (ttp) cc_final: 0.6085 (tmm) REVERT: O 226 LEU cc_start: 0.7771 (OUTLIER) cc_final: 0.7164 (pt) REVERT: S 56 GLU cc_start: 0.6913 (tt0) cc_final: 0.5294 (tp30) REVERT: S 152 LEU cc_start: 0.7955 (tt) cc_final: 0.7546 (mm) REVERT: S 293 GLU cc_start: 0.7394 (tp30) cc_final: 0.7157 (mt-10) REVERT: S 312 LYS cc_start: 0.7002 (mmtp) cc_final: 0.6752 (mmtp) REVERT: T 59 GLU cc_start: 0.6910 (mm-30) cc_final: 0.6685 (mm-30) REVERT: T 146 PHE cc_start: 0.6755 (t80) cc_final: 0.6536 (t80) REVERT: T 158 TYR cc_start: 0.5279 (m-80) cc_final: 0.4765 (m-80) REVERT: T 284 GLU cc_start: 0.7216 (OUTLIER) cc_final: 0.6732 (mm-30) REVERT: T 306 LYS cc_start: 0.8399 (tttt) cc_final: 0.8145 (ttpt) REVERT: T 349 ASP cc_start: 0.8016 (m-30) cc_final: 0.7489 (t0) REVERT: X 70 GLN cc_start: 0.7020 (OUTLIER) cc_final: 0.6581 (tt0) REVERT: L 184 LYS cc_start: 0.7367 (ptpt) cc_final: 0.7041 (ptmt) outliers start: 336 outliers final: 221 residues processed: 917 average time/residue: 0.6284 time to fit residues: 1025.7598 Evaluate side-chains 840 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 251 poor density : 589 time to evaluate : 6.628 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain h residue 51 THR Chi-restraints excluded: chain h residue 79 ILE Chi-restraints excluded: chain h residue 112 ASP Chi-restraints excluded: chain h residue 115 THR Chi-restraints excluded: chain i residue 69 SER Chi-restraints excluded: chain i residue 71 MET Chi-restraints excluded: chain i residue 77 GLU Chi-restraints excluded: chain i residue 135 GLU Chi-restraints excluded: chain C residue 17 THR Chi-restraints excluded: chain C residue 25 ARG Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 56 GLU Chi-restraints excluded: chain C residue 69 VAL Chi-restraints excluded: chain C residue 152 LEU Chi-restraints excluded: chain C residue 203 VAL Chi-restraints excluded: chain C residue 258 ILE Chi-restraints excluded: chain F residue 86 ILE Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 97 GLU Chi-restraints excluded: chain F residue 108 GLU Chi-restraints excluded: chain F residue 145 ASN Chi-restraints excluded: chain F residue 208 LEU Chi-restraints excluded: chain F residue 223 VAL Chi-restraints excluded: chain F residue 296 SER Chi-restraints excluded: chain F residue 297 THR Chi-restraints excluded: chain I residue 30 VAL Chi-restraints excluded: chain I residue 50 VAL Chi-restraints excluded: chain I residue 54 THR Chi-restraints excluded: chain I residue 70 GLN Chi-restraints excluded: chain I residue 127 SER Chi-restraints excluded: chain B residue 71 THR Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 191 ILE Chi-restraints excluded: chain B residue 226 LEU Chi-restraints excluded: chain B residue 235 GLU Chi-restraints excluded: chain B residue 320 THR Chi-restraints excluded: chain k residue 51 THR Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 115 THR Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain f residue 97 ASP Chi-restraints excluded: chain n residue 40 ASP Chi-restraints excluded: chain n residue 64 LEU Chi-restraints excluded: chain n residue 69 SER Chi-restraints excluded: chain n residue 77 GLU Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 51 VAL Chi-restraints excluded: chain P residue 56 GLU Chi-restraints excluded: chain P residue 69 VAL Chi-restraints excluded: chain P residue 83 GLU Chi-restraints excluded: chain P residue 137 VAL Chi-restraints excluded: chain P residue 152 LEU Chi-restraints excluded: chain P residue 211 ILE Chi-restraints excluded: chain P residue 314 VAL Chi-restraints excluded: chain P residue 320 THR Chi-restraints excluded: chain U residue 28 ILE Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 88 THR Chi-restraints excluded: chain U residue 160 VAL Chi-restraints excluded: chain U residue 181 THR Chi-restraints excluded: chain U residue 207 GLU Chi-restraints excluded: chain U residue 223 VAL Chi-restraints excluded: chain U residue 228 GLU Chi-restraints excluded: chain U residue 297 THR Chi-restraints excluded: chain U residue 319 MET Chi-restraints excluded: chain Z residue 30 VAL Chi-restraints excluded: chain Z residue 50 VAL Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 70 GLN Chi-restraints excluded: chain Z residue 81 ASP Chi-restraints excluded: chain Z residue 94 THR Chi-restraints excluded: chain Z residue 95 ASP Chi-restraints excluded: chain Z residue 127 SER Chi-restraints excluded: chain Z residue 138 MET Chi-restraints excluded: chain M residue 86 ILE Chi-restraints excluded: chain M residue 132 VAL Chi-restraints excluded: chain M residue 160 VAL Chi-restraints excluded: chain M residue 171 ILE Chi-restraints excluded: chain M residue 226 LEU Chi-restraints excluded: chain l residue 62 ILE Chi-restraints excluded: chain l residue 79 ILE Chi-restraints excluded: chain l residue 139 LEU Chi-restraints excluded: chain o residue 64 LEU Chi-restraints excluded: chain o residue 69 SER Chi-restraints excluded: chain o residue 71 MET Chi-restraints excluded: chain o residue 142 ILE Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 141 GLU Chi-restraints excluded: chain Q residue 163 PHE Chi-restraints excluded: chain Q residue 258 ILE Chi-restraints excluded: chain Q residue 338 LYS Chi-restraints excluded: chain V residue 86 ILE Chi-restraints excluded: chain V residue 88 THR Chi-restraints excluded: chain V residue 102 CYS Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 145 ASN Chi-restraints excluded: chain V residue 160 VAL Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain V residue 253 ILE Chi-restraints excluded: chain V residue 279 ILE Chi-restraints excluded: chain V residue 284 GLU Chi-restraints excluded: chain V residue 297 THR Chi-restraints excluded: chain V residue 318 TYR Chi-restraints excluded: chain a residue 20 THR Chi-restraints excluded: chain a residue 30 VAL Chi-restraints excluded: chain a residue 50 VAL Chi-restraints excluded: chain a residue 54 THR Chi-restraints excluded: chain a residue 70 GLN Chi-restraints excluded: chain a residue 105 GLN Chi-restraints excluded: chain a residue 108 LYS Chi-restraints excluded: chain a residue 127 SER Chi-restraints excluded: chain a residue 138 MET Chi-restraints excluded: chain N residue 28 ILE Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 114 ILE Chi-restraints excluded: chain N residue 132 VAL Chi-restraints excluded: chain N residue 191 ILE Chi-restraints excluded: chain N residue 265 VAL Chi-restraints excluded: chain N residue 320 THR Chi-restraints excluded: chain J residue 51 THR Chi-restraints excluded: chain J residue 79 ILE Chi-restraints excluded: chain J residue 112 ASP Chi-restraints excluded: chain J residue 115 THR Chi-restraints excluded: chain K residue 57 LYS Chi-restraints excluded: chain K residue 69 SER Chi-restraints excluded: chain K residue 70 ARG Chi-restraints excluded: chain K residue 77 GLU Chi-restraints excluded: chain D residue 17 THR Chi-restraints excluded: chain D residue 31 VAL Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 56 GLU Chi-restraints excluded: chain D residue 69 VAL Chi-restraints excluded: chain D residue 152 LEU Chi-restraints excluded: chain D residue 203 VAL Chi-restraints excluded: chain D residue 258 ILE Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 88 THR Chi-restraints excluded: chain E residue 97 GLU Chi-restraints excluded: chain E residue 108 GLU Chi-restraints excluded: chain E residue 136 VAL Chi-restraints excluded: chain E residue 140 HIS Chi-restraints excluded: chain E residue 160 VAL Chi-restraints excluded: chain E residue 208 LEU Chi-restraints excluded: chain E residue 223 VAL Chi-restraints excluded: chain E residue 253 ILE Chi-restraints excluded: chain E residue 279 ILE Chi-restraints excluded: chain E residue 284 GLU Chi-restraints excluded: chain E residue 297 THR Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 54 THR Chi-restraints excluded: chain G residue 70 GLN Chi-restraints excluded: chain G residue 127 SER Chi-restraints excluded: chain A residue 28 ILE Chi-restraints excluded: chain A residue 71 THR Chi-restraints excluded: chain A residue 77 VAL Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 160 VAL Chi-restraints excluded: chain A residue 170 LEU Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 236 MET Chi-restraints excluded: chain A residue 320 THR Chi-restraints excluded: chain m residue 51 THR Chi-restraints excluded: chain m residue 79 ILE Chi-restraints excluded: chain m residue 115 THR Chi-restraints excluded: chain j residue 97 ASP Chi-restraints excluded: chain p residue 40 ASP Chi-restraints excluded: chain p residue 64 LEU Chi-restraints excluded: chain p residue 69 SER Chi-restraints excluded: chain p residue 71 MET Chi-restraints excluded: chain p residue 77 GLU Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 31 VAL Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 56 GLU Chi-restraints excluded: chain R residue 69 VAL Chi-restraints excluded: chain R residue 83 GLU Chi-restraints excluded: chain R residue 137 VAL Chi-restraints excluded: chain R residue 152 LEU Chi-restraints excluded: chain R residue 211 ILE Chi-restraints excluded: chain R residue 314 VAL Chi-restraints excluded: chain W residue 28 ILE Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 88 THR Chi-restraints excluded: chain W residue 103 MET Chi-restraints excluded: chain W residue 145 ASN Chi-restraints excluded: chain W residue 160 VAL Chi-restraints excluded: chain W residue 181 THR Chi-restraints excluded: chain W residue 223 VAL Chi-restraints excluded: chain W residue 297 THR Chi-restraints excluded: chain W residue 319 MET Chi-restraints excluded: chain b residue 30 VAL Chi-restraints excluded: chain b residue 50 VAL Chi-restraints excluded: chain b residue 54 THR Chi-restraints excluded: chain b residue 70 GLN Chi-restraints excluded: chain b residue 81 ASP Chi-restraints excluded: chain b residue 94 THR Chi-restraints excluded: chain b residue 127 SER Chi-restraints excluded: chain b residue 138 MET Chi-restraints excluded: chain O residue 77 VAL Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 132 VAL Chi-restraints excluded: chain O residue 170 LEU Chi-restraints excluded: chain O residue 171 ILE Chi-restraints excluded: chain O residue 226 LEU Chi-restraints excluded: chain c residue 62 ILE Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 112 ASP Chi-restraints excluded: chain c residue 139 LEU Chi-restraints excluded: chain e residue 40 ASP Chi-restraints excluded: chain e residue 64 LEU Chi-restraints excluded: chain e residue 142 ILE Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 141 GLU Chi-restraints excluded: chain S residue 258 ILE Chi-restraints excluded: chain S residue 338 LYS Chi-restraints excluded: chain S residue 352 ILE Chi-restraints excluded: chain T residue 86 ILE Chi-restraints excluded: chain T residue 88 THR Chi-restraints excluded: chain T residue 102 CYS Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 160 VAL Chi-restraints excluded: chain T residue 223 VAL Chi-restraints excluded: chain T residue 253 ILE Chi-restraints excluded: chain T residue 284 GLU Chi-restraints excluded: chain T residue 286 LEU Chi-restraints excluded: chain T residue 297 THR Chi-restraints excluded: chain X residue 30 VAL Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 54 THR Chi-restraints excluded: chain X residue 70 GLN Chi-restraints excluded: chain X residue 105 GLN Chi-restraints excluded: chain X residue 108 LYS Chi-restraints excluded: chain X residue 127 SER Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 77 VAL Chi-restraints excluded: chain L residue 114 ILE Chi-restraints excluded: chain L residue 132 VAL Chi-restraints excluded: chain L residue 171 ILE Chi-restraints excluded: chain L residue 191 ILE Chi-restraints excluded: chain L residue 194 MET Chi-restraints excluded: chain L residue 265 VAL Chi-restraints excluded: chain L residue 320 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 895 optimal weight: 4.9990 chunk 104 optimal weight: 10.0000 chunk 529 optimal weight: 3.9990 chunk 678 optimal weight: 6.9990 chunk 525 optimal weight: 6.9990 chunk 781 optimal weight: 10.0000 chunk 518 optimal weight: 3.9990 chunk 925 optimal weight: 30.0000 chunk 579 optimal weight: 5.9990 chunk 564 optimal weight: 20.0000 chunk 427 optimal weight: 0.8980 overall best weight: 3.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 105 GLN D 99 ASN ** D 250 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 41 ASN ** S 250 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 105 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7719 moved from start: 0.3513 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 77418 Z= 0.215 Angle : 0.530 13.821 104268 Z= 0.283 Chirality : 0.044 0.164 12342 Planarity : 0.004 0.055 13056 Dihedral : 4.534 22.388 10254 Min Nonbonded Distance : 2.550 Molprobity Statistics. All-atom Clashscore : 7.19 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.80 % Favored : 96.19 % Rotamer: Outliers : 3.55 % Allowed : 19.63 % Favored : 76.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.67 (0.08), residues: 9648 helix: 1.58 (0.10), residues: 2502 sheet: -0.61 (0.11), residues: 2136 loop : -1.46 (0.08), residues: 5010 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP T 117 HIS 0.005 0.001 HIS U 140 PHE 0.013 0.001 PHE V 98 TYR 0.015 0.001 TYR M 60 ARG 0.002 0.000 ARG T 22 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 933 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 302 poor density : 631 time to evaluate : 6.874 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: h 54 MET cc_start: 0.8935 (mmm) cc_final: 0.8261 (mmt) REVERT: i 140 ASP cc_start: 0.7959 (t70) cc_final: 0.7684 (t0) REVERT: C 68 ASN cc_start: 0.7737 (p0) cc_final: 0.7357 (p0) REVERT: C 126 LYS cc_start: 0.6574 (mmtm) cc_final: 0.5926 (ptpt) REVERT: C 152 LEU cc_start: 0.7512 (OUTLIER) cc_final: 0.6830 (mm) REVERT: C 247 ASP cc_start: 0.8598 (m-30) cc_final: 0.8282 (m-30) REVERT: C 320 THR cc_start: 0.5984 (OUTLIER) cc_final: 0.5514 (t) REVERT: F 59 GLU cc_start: 0.7025 (mm-30) cc_final: 0.6674 (mm-30) REVERT: F 103 MET cc_start: 0.5312 (tpp) cc_final: 0.5099 (tpt) REVERT: F 146 PHE cc_start: 0.6414 (OUTLIER) cc_final: 0.6079 (t80) REVERT: F 319 MET cc_start: 0.6769 (mtp) cc_final: 0.6166 (mtm) REVERT: I 70 GLN cc_start: 0.6937 (OUTLIER) cc_final: 0.6720 (mt0) REVERT: B 101 LEU cc_start: 0.8240 (mt) cc_final: 0.8036 (mt) REVERT: B 226 LEU cc_start: 0.7470 (OUTLIER) cc_final: 0.7058 (pt) REVERT: P 83 GLU cc_start: 0.5657 (OUTLIER) cc_final: 0.4920 (pm20) REVERT: P 126 LYS cc_start: 0.6457 (mmtm) cc_final: 0.5813 (ptpt) REVERT: P 152 LEU cc_start: 0.7726 (OUTLIER) cc_final: 0.7251 (mm) REVERT: P 320 THR cc_start: 0.5894 (OUTLIER) cc_final: 0.5531 (t) REVERT: P 345 MET cc_start: 0.7279 (ptp) cc_final: 0.6807 (ptp) REVERT: U 98 PHE cc_start: 0.4738 (p90) cc_final: 0.4517 (p90) REVERT: U 103 MET cc_start: 0.4984 (tmm) cc_final: 0.4475 (tpp) REVERT: U 133 LEU cc_start: 0.6028 (mm) cc_final: 0.5765 (mt) REVERT: U 207 GLU cc_start: 0.5275 (OUTLIER) cc_final: 0.5057 (mp0) REVERT: U 319 MET cc_start: 0.6413 (OUTLIER) cc_final: 0.6154 (mtp) REVERT: Z 70 GLN cc_start: 0.6960 (OUTLIER) cc_final: 0.6616 (tt0) REVERT: Z 94 THR cc_start: 0.7537 (OUTLIER) cc_final: 0.7260 (p) REVERT: M 140 HIS cc_start: 0.7704 (OUTLIER) cc_final: 0.7098 (t-170) REVERT: M 146 PHE cc_start: 0.5200 (t80) cc_final: 0.4724 (t80) REVERT: M 202 ARG cc_start: 0.6272 (OUTLIER) cc_final: 0.5709 (mtm-85) REVERT: M 226 LEU cc_start: 0.7793 (OUTLIER) cc_final: 0.7185 (pt) REVERT: Q 34 ASP cc_start: 0.1724 (OUTLIER) cc_final: 0.1373 (t70) REVERT: Q 56 GLU cc_start: 0.6854 (tt0) cc_final: 0.5375 (tp30) REVERT: Q 66 MET cc_start: 0.7339 (ptm) cc_final: 0.7035 (ttp) REVERT: Q 152 LEU cc_start: 0.8012 (tt) cc_final: 0.7565 (mm) REVERT: Q 163 PHE cc_start: 0.6519 (OUTLIER) cc_final: 0.6189 (t80) REVERT: Q 293 GLU cc_start: 0.7770 (tp30) cc_final: 0.7380 (tt0) REVERT: Q 312 LYS cc_start: 0.7166 (mmtp) cc_final: 0.6914 (mmtp) REVERT: V 158 TYR cc_start: 0.5462 (m-80) cc_final: 0.4944 (m-80) REVERT: V 284 GLU cc_start: 0.7226 (OUTLIER) cc_final: 0.6835 (mm-30) REVERT: V 318 TYR cc_start: 0.6416 (OUTLIER) cc_final: 0.5946 (p90) REVERT: V 319 MET cc_start: 0.6490 (OUTLIER) cc_final: 0.6058 (mtp) REVERT: a 70 GLN cc_start: 0.7010 (OUTLIER) cc_final: 0.6596 (tt0) REVERT: J 54 MET cc_start: 0.8907 (mmm) cc_final: 0.8243 (mmt) REVERT: K 70 ARG cc_start: 0.8587 (OUTLIER) cc_final: 0.8261 (ttm-80) REVERT: K 140 ASP cc_start: 0.7984 (t70) cc_final: 0.7720 (t0) REVERT: D 27 ILE cc_start: 0.7858 (tt) cc_final: 0.7550 (mt) REVERT: D 30 MET cc_start: 0.4382 (tpp) cc_final: 0.4041 (tpp) REVERT: D 126 LYS cc_start: 0.6468 (mmtm) cc_final: 0.5923 (ptpt) REVERT: D 152 LEU cc_start: 0.7576 (OUTLIER) cc_final: 0.6891 (mm) REVERT: D 247 ASP cc_start: 0.8593 (m-30) cc_final: 0.8151 (m-30) REVERT: D 293 GLU cc_start: 0.7914 (tp30) cc_final: 0.7296 (tt0) REVERT: D 320 THR cc_start: 0.5960 (OUTLIER) cc_final: 0.5474 (t) REVERT: E 59 GLU cc_start: 0.7085 (mm-30) cc_final: 0.6736 (mm-30) REVERT: G 70 GLN cc_start: 0.6997 (OUTLIER) cc_final: 0.6732 (mt0) REVERT: A 101 LEU cc_start: 0.8352 (mt) cc_final: 0.8081 (mt) REVERT: A 146 PHE cc_start: 0.5735 (t80) cc_final: 0.5412 (t80) REVERT: A 226 LEU cc_start: 0.7983 (OUTLIER) cc_final: 0.7509 (pt) REVERT: R 83 GLU cc_start: 0.5673 (OUTLIER) cc_final: 0.4930 (pm20) REVERT: R 126 LYS cc_start: 0.6452 (mmtm) cc_final: 0.5796 (ptpt) REVERT: R 152 LEU cc_start: 0.7612 (OUTLIER) cc_final: 0.7134 (mm) REVERT: W 30 MET cc_start: 0.6137 (ttp) cc_final: 0.5491 (mtp) REVERT: W 133 LEU cc_start: 0.6101 (mm) cc_final: 0.5844 (mt) REVERT: W 319 MET cc_start: 0.6465 (OUTLIER) cc_final: 0.6255 (ttp) REVERT: b 70 GLN cc_start: 0.6994 (OUTLIER) cc_final: 0.6667 (tt0) REVERT: b 94 THR cc_start: 0.7355 (OUTLIER) cc_final: 0.7037 (p) REVERT: O 30 MET cc_start: 0.6556 (ttp) cc_final: 0.6056 (tmm) REVERT: O 226 LEU cc_start: 0.7760 (OUTLIER) cc_final: 0.7158 (pt) REVERT: S 34 ASP cc_start: 0.1610 (OUTLIER) cc_final: 0.1255 (t70) REVERT: S 56 GLU cc_start: 0.6845 (tt0) cc_final: 0.5367 (tp30) REVERT: S 152 LEU cc_start: 0.8073 (tt) cc_final: 0.7655 (mm) REVERT: S 293 GLU cc_start: 0.7632 (tp30) cc_final: 0.7296 (mt-10) REVERT: S 312 LYS cc_start: 0.7154 (mmtp) cc_final: 0.6911 (mmtp) REVERT: T 59 GLU cc_start: 0.6825 (mm-30) cc_final: 0.6495 (mm-30) REVERT: T 140 HIS cc_start: 0.5367 (t70) cc_final: 0.5129 (t70) REVERT: T 146 PHE cc_start: 0.6666 (t80) cc_final: 0.6059 (t80) REVERT: T 158 TYR cc_start: 0.5337 (m-80) cc_final: 0.4862 (m-80) REVERT: T 319 MET cc_start: 0.6501 (ttt) cc_final: 0.6122 (mtp) REVERT: T 349 ASP cc_start: 0.8006 (m-30) cc_final: 0.7531 (t0) REVERT: X 70 GLN cc_start: 0.7006 (OUTLIER) cc_final: 0.6602 (tt0) REVERT: X 143 LEU cc_start: 0.7991 (OUTLIER) cc_final: 0.7791 (pt) REVERT: L 184 LYS cc_start: 0.7353 (ptpt) cc_final: 0.7034 (ptmt) outliers start: 302 outliers final: 222 residues processed: 889 average time/residue: 0.6211 time to fit residues: 991.2101 Evaluate side-chains 850 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 257 poor density : 593 time to evaluate : 6.797 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain h residue 51 THR Chi-restraints excluded: chain h residue 79 ILE Chi-restraints excluded: chain h residue 91 SER Chi-restraints excluded: chain h residue 112 ASP Chi-restraints excluded: chain h residue 115 THR Chi-restraints excluded: chain i residue 69 SER Chi-restraints excluded: chain i residue 71 MET Chi-restraints excluded: chain i residue 77 GLU Chi-restraints excluded: chain i residue 135 GLU Chi-restraints excluded: chain i residue 142 ILE Chi-restraints excluded: chain C residue 17 THR Chi-restraints excluded: chain C residue 25 ARG Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 56 GLU Chi-restraints excluded: chain C residue 69 VAL Chi-restraints excluded: chain C residue 152 LEU Chi-restraints excluded: chain C residue 203 VAL Chi-restraints excluded: chain C residue 258 ILE Chi-restraints excluded: chain C residue 320 THR Chi-restraints excluded: chain F residue 86 ILE Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 108 GLU Chi-restraints excluded: chain F residue 145 ASN Chi-restraints excluded: chain F residue 146 PHE Chi-restraints excluded: chain F residue 208 LEU Chi-restraints excluded: chain F residue 223 VAL Chi-restraints excluded: chain F residue 253 ILE Chi-restraints excluded: chain F residue 296 SER Chi-restraints excluded: chain F residue 297 THR Chi-restraints excluded: chain I residue 30 VAL Chi-restraints excluded: chain I residue 50 VAL Chi-restraints excluded: chain I residue 54 THR Chi-restraints excluded: chain I residue 70 GLN Chi-restraints excluded: chain I residue 127 SER Chi-restraints excluded: chain B residue 5 LEU Chi-restraints excluded: chain B residue 28 ILE Chi-restraints excluded: chain B residue 71 THR Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 160 VAL Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 191 ILE Chi-restraints excluded: chain B residue 226 LEU Chi-restraints excluded: chain B residue 235 GLU Chi-restraints excluded: chain B residue 320 THR Chi-restraints excluded: chain k residue 51 THR Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 115 THR Chi-restraints excluded: chain k residue 139 LEU Chi-restraints excluded: chain n residue 40 ASP Chi-restraints excluded: chain n residue 64 LEU Chi-restraints excluded: chain n residue 69 SER Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 51 VAL Chi-restraints excluded: chain P residue 56 GLU Chi-restraints excluded: chain P residue 69 VAL Chi-restraints excluded: chain P residue 83 GLU Chi-restraints excluded: chain P residue 137 VAL Chi-restraints excluded: chain P residue 152 LEU Chi-restraints excluded: chain P residue 203 VAL Chi-restraints excluded: chain P residue 211 ILE Chi-restraints excluded: chain P residue 258 ILE Chi-restraints excluded: chain P residue 314 VAL Chi-restraints excluded: chain P residue 320 THR Chi-restraints excluded: chain U residue 28 ILE Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 88 THR Chi-restraints excluded: chain U residue 160 VAL Chi-restraints excluded: chain U residue 181 THR Chi-restraints excluded: chain U residue 207 GLU Chi-restraints excluded: chain U residue 223 VAL Chi-restraints excluded: chain U residue 228 GLU Chi-restraints excluded: chain U residue 297 THR Chi-restraints excluded: chain U residue 319 MET Chi-restraints excluded: chain Z residue 30 VAL Chi-restraints excluded: chain Z residue 50 VAL Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 70 GLN Chi-restraints excluded: chain Z residue 81 ASP Chi-restraints excluded: chain Z residue 94 THR Chi-restraints excluded: chain Z residue 127 SER Chi-restraints excluded: chain M residue 86 ILE Chi-restraints excluded: chain M residue 132 VAL Chi-restraints excluded: chain M residue 140 HIS Chi-restraints excluded: chain M residue 160 VAL Chi-restraints excluded: chain M residue 171 ILE Chi-restraints excluded: chain M residue 202 ARG Chi-restraints excluded: chain M residue 226 LEU Chi-restraints excluded: chain M residue 320 THR Chi-restraints excluded: chain l residue 51 THR Chi-restraints excluded: chain l residue 62 ILE Chi-restraints excluded: chain l residue 79 ILE Chi-restraints excluded: chain l residue 91 SER Chi-restraints excluded: chain l residue 115 THR Chi-restraints excluded: chain l residue 139 LEU Chi-restraints excluded: chain o residue 64 LEU Chi-restraints excluded: chain o residue 142 ILE Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 31 VAL Chi-restraints excluded: chain Q residue 34 ASP Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 141 GLU Chi-restraints excluded: chain Q residue 163 PHE Chi-restraints excluded: chain Q residue 258 ILE Chi-restraints excluded: chain Q residue 338 LYS Chi-restraints excluded: chain V residue 86 ILE Chi-restraints excluded: chain V residue 88 THR Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 145 ASN Chi-restraints excluded: chain V residue 160 VAL Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain V residue 253 ILE Chi-restraints excluded: chain V residue 284 GLU Chi-restraints excluded: chain V residue 297 THR Chi-restraints excluded: chain V residue 318 TYR Chi-restraints excluded: chain V residue 319 MET Chi-restraints excluded: chain a residue 30 VAL Chi-restraints excluded: chain a residue 50 VAL Chi-restraints excluded: chain a residue 54 THR Chi-restraints excluded: chain a residue 62 SER Chi-restraints excluded: chain a residue 70 GLN Chi-restraints excluded: chain a residue 108 LYS Chi-restraints excluded: chain a residue 127 SER Chi-restraints excluded: chain a residue 138 MET Chi-restraints excluded: chain N residue 28 ILE Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 114 ILE Chi-restraints excluded: chain N residue 132 VAL Chi-restraints excluded: chain N residue 171 ILE Chi-restraints excluded: chain N residue 191 ILE Chi-restraints excluded: chain N residue 265 VAL Chi-restraints excluded: chain N residue 320 THR Chi-restraints excluded: chain J residue 51 THR Chi-restraints excluded: chain J residue 79 ILE Chi-restraints excluded: chain J residue 91 SER Chi-restraints excluded: chain J residue 112 ASP Chi-restraints excluded: chain J residue 115 THR Chi-restraints excluded: chain K residue 57 LYS Chi-restraints excluded: chain K residue 69 SER Chi-restraints excluded: chain K residue 70 ARG Chi-restraints excluded: chain K residue 77 GLU Chi-restraints excluded: chain K residue 142 ILE Chi-restraints excluded: chain D residue 17 THR Chi-restraints excluded: chain D residue 31 VAL Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 56 GLU Chi-restraints excluded: chain D residue 152 LEU Chi-restraints excluded: chain D residue 203 VAL Chi-restraints excluded: chain D residue 258 ILE Chi-restraints excluded: chain D residue 320 THR Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 88 THR Chi-restraints excluded: chain E residue 108 GLU Chi-restraints excluded: chain E residue 140 HIS Chi-restraints excluded: chain E residue 160 VAL Chi-restraints excluded: chain E residue 208 LEU Chi-restraints excluded: chain E residue 223 VAL Chi-restraints excluded: chain E residue 279 ILE Chi-restraints excluded: chain E residue 297 THR Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 54 THR Chi-restraints excluded: chain G residue 70 GLN Chi-restraints excluded: chain G residue 127 SER Chi-restraints excluded: chain A residue 5 LEU Chi-restraints excluded: chain A residue 28 ILE Chi-restraints excluded: chain A residue 71 THR Chi-restraints excluded: chain A residue 77 VAL Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 170 LEU Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 320 THR Chi-restraints excluded: chain m residue 51 THR Chi-restraints excluded: chain m residue 79 ILE Chi-restraints excluded: chain m residue 115 THR Chi-restraints excluded: chain m residue 139 LEU Chi-restraints excluded: chain p residue 40 ASP Chi-restraints excluded: chain p residue 64 LEU Chi-restraints excluded: chain p residue 69 SER Chi-restraints excluded: chain p residue 77 GLU Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 31 VAL Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 56 GLU Chi-restraints excluded: chain R residue 83 GLU Chi-restraints excluded: chain R residue 137 VAL Chi-restraints excluded: chain R residue 152 LEU Chi-restraints excluded: chain R residue 203 VAL Chi-restraints excluded: chain R residue 211 ILE Chi-restraints excluded: chain R residue 258 ILE Chi-restraints excluded: chain R residue 314 VAL Chi-restraints excluded: chain W residue 28 ILE Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 88 THR Chi-restraints excluded: chain W residue 145 ASN Chi-restraints excluded: chain W residue 160 VAL Chi-restraints excluded: chain W residue 181 THR Chi-restraints excluded: chain W residue 223 VAL Chi-restraints excluded: chain W residue 297 THR Chi-restraints excluded: chain W residue 319 MET Chi-restraints excluded: chain b residue 30 VAL Chi-restraints excluded: chain b residue 50 VAL Chi-restraints excluded: chain b residue 54 THR Chi-restraints excluded: chain b residue 70 GLN Chi-restraints excluded: chain b residue 81 ASP Chi-restraints excluded: chain b residue 94 THR Chi-restraints excluded: chain b residue 127 SER Chi-restraints excluded: chain O residue 77 VAL Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 132 VAL Chi-restraints excluded: chain O residue 171 ILE Chi-restraints excluded: chain O residue 226 LEU Chi-restraints excluded: chain c residue 51 THR Chi-restraints excluded: chain c residue 62 ILE Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 112 ASP Chi-restraints excluded: chain c residue 115 THR Chi-restraints excluded: chain c residue 139 LEU Chi-restraints excluded: chain e residue 40 ASP Chi-restraints excluded: chain e residue 64 LEU Chi-restraints excluded: chain e residue 142 ILE Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 31 VAL Chi-restraints excluded: chain S residue 34 ASP Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 141 GLU Chi-restraints excluded: chain S residue 258 ILE Chi-restraints excluded: chain S residue 338 LYS Chi-restraints excluded: chain S residue 352 ILE Chi-restraints excluded: chain T residue 86 ILE Chi-restraints excluded: chain T residue 88 THR Chi-restraints excluded: chain T residue 102 CYS Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 160 VAL Chi-restraints excluded: chain T residue 223 VAL Chi-restraints excluded: chain T residue 253 ILE Chi-restraints excluded: chain T residue 297 THR Chi-restraints excluded: chain X residue 30 VAL Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 54 THR Chi-restraints excluded: chain X residue 70 GLN Chi-restraints excluded: chain X residue 108 LYS Chi-restraints excluded: chain X residue 127 SER Chi-restraints excluded: chain X residue 143 LEU Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 77 VAL Chi-restraints excluded: chain L residue 114 ILE Chi-restraints excluded: chain L residue 132 VAL Chi-restraints excluded: chain L residue 171 ILE Chi-restraints excluded: chain L residue 191 ILE Chi-restraints excluded: chain L residue 194 MET Chi-restraints excluded: chain L residue 265 VAL Chi-restraints excluded: chain L residue 320 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 572 optimal weight: 9.9990 chunk 369 optimal weight: 40.0000 chunk 552 optimal weight: 6.9990 chunk 278 optimal weight: 9.9990 chunk 181 optimal weight: 7.9990 chunk 179 optimal weight: 5.9990 chunk 588 optimal weight: 0.9980 chunk 630 optimal weight: 9.9990 chunk 457 optimal weight: 8.9990 chunk 86 optimal weight: 30.0000 chunk 727 optimal weight: 10.0000 overall best weight: 6.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** V 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 99 ASN ** O 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7742 moved from start: 0.3698 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.040 77418 Z= 0.310 Angle : 0.581 7.603 104268 Z= 0.310 Chirality : 0.045 0.180 12342 Planarity : 0.004 0.056 13056 Dihedral : 4.766 22.488 10254 Min Nonbonded Distance : 2.517 Molprobity Statistics. All-atom Clashscore : 7.83 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.74 % Favored : 95.25 % Rotamer: Outliers : 3.84 % Allowed : 19.81 % Favored : 76.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.88 (0.08), residues: 9648 helix: 1.38 (0.10), residues: 2496 sheet: -0.67 (0.11), residues: 2064 loop : -1.59 (0.08), residues: 5088 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP E 117 HIS 0.006 0.001 HIS l 66 PHE 0.018 0.002 PHE W 146 TYR 0.017 0.002 TYR i 99 ARG 0.004 0.000 ARG P 166 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 931 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 326 poor density : 605 time to evaluate : 6.710 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: h 54 MET cc_start: 0.8906 (mmm) cc_final: 0.8172 (mmt) REVERT: i 140 ASP cc_start: 0.8039 (t70) cc_final: 0.7741 (t0) REVERT: C 68 ASN cc_start: 0.7700 (p0) cc_final: 0.7345 (p0) REVERT: C 126 LYS cc_start: 0.6424 (mmtm) cc_final: 0.5945 (ptpt) REVERT: C 152 LEU cc_start: 0.7546 (OUTLIER) cc_final: 0.6866 (mm) REVERT: C 247 ASP cc_start: 0.8538 (m-30) cc_final: 0.8218 (m-30) REVERT: C 320 THR cc_start: 0.5895 (OUTLIER) cc_final: 0.5468 (t) REVERT: F 30 MET cc_start: 0.6401 (tpp) cc_final: 0.6125 (tpt) REVERT: F 59 GLU cc_start: 0.7040 (mm-30) cc_final: 0.6672 (mm-30) REVERT: F 103 MET cc_start: 0.5372 (tpp) cc_final: 0.5104 (tpt) REVERT: F 141 GLU cc_start: 0.6636 (pm20) cc_final: 0.6160 (pp20) REVERT: F 319 MET cc_start: 0.6771 (mtp) cc_final: 0.6042 (mtm) REVERT: I 70 GLN cc_start: 0.6985 (OUTLIER) cc_final: 0.6751 (mt0) REVERT: B 226 LEU cc_start: 0.7458 (OUTLIER) cc_final: 0.7035 (pt) REVERT: f 40 ASP cc_start: 0.8979 (OUTLIER) cc_final: 0.8755 (t0) REVERT: P 27 ILE cc_start: 0.8002 (tt) cc_final: 0.7761 (tp) REVERT: P 83 GLU cc_start: 0.5671 (OUTLIER) cc_final: 0.4914 (pm20) REVERT: P 126 LYS cc_start: 0.6465 (mmtm) cc_final: 0.5836 (ptpt) REVERT: P 152 LEU cc_start: 0.7756 (OUTLIER) cc_final: 0.7294 (mm) REVERT: P 293 GLU cc_start: 0.7687 (tp30) cc_final: 0.7056 (tt0) REVERT: P 345 MET cc_start: 0.7323 (ptp) cc_final: 0.6818 (ptp) REVERT: U 98 PHE cc_start: 0.4722 (p90) cc_final: 0.4504 (p90) REVERT: U 133 LEU cc_start: 0.6077 (mm) cc_final: 0.5840 (mt) REVERT: U 207 GLU cc_start: 0.5634 (OUTLIER) cc_final: 0.5366 (mp0) REVERT: U 349 ASP cc_start: 0.7835 (OUTLIER) cc_final: 0.7557 (t0) REVERT: Z 70 GLN cc_start: 0.6931 (OUTLIER) cc_final: 0.6591 (tt0) REVERT: Z 94 THR cc_start: 0.7542 (OUTLIER) cc_final: 0.7197 (p) REVERT: Z 95 ASP cc_start: 0.6659 (m-30) cc_final: 0.6376 (m-30) REVERT: M 140 HIS cc_start: 0.7609 (OUTLIER) cc_final: 0.7042 (t-170) REVERT: M 202 ARG cc_start: 0.6311 (OUTLIER) cc_final: 0.5796 (mtm-85) REVERT: M 212 LYS cc_start: 0.5482 (tptt) cc_final: 0.4444 (mtmt) REVERT: M 226 LEU cc_start: 0.7773 (OUTLIER) cc_final: 0.7168 (pt) REVERT: Q 34 ASP cc_start: 0.1430 (OUTLIER) cc_final: 0.1194 (t70) REVERT: Q 56 GLU cc_start: 0.6932 (tt0) cc_final: 0.5336 (tp30) REVERT: Q 66 MET cc_start: 0.7266 (ptm) cc_final: 0.6970 (ttp) REVERT: Q 152 LEU cc_start: 0.7868 (tt) cc_final: 0.7591 (mm) REVERT: Q 163 PHE cc_start: 0.6445 (OUTLIER) cc_final: 0.6048 (t80) REVERT: Q 293 GLU cc_start: 0.7921 (tp30) cc_final: 0.7648 (tt0) REVERT: Q 312 LYS cc_start: 0.7111 (mmtp) cc_final: 0.6879 (mmtp) REVERT: V 158 TYR cc_start: 0.5652 (m-80) cc_final: 0.5063 (m-80) REVERT: V 284 GLU cc_start: 0.7192 (OUTLIER) cc_final: 0.6782 (mm-30) REVERT: V 318 TYR cc_start: 0.6546 (OUTLIER) cc_final: 0.6017 (p90) REVERT: V 319 MET cc_start: 0.6771 (mtp) cc_final: 0.6343 (mtp) REVERT: a 70 GLN cc_start: 0.7032 (OUTLIER) cc_final: 0.6611 (tt0) REVERT: N 163 PHE cc_start: 0.5461 (t80) cc_final: 0.5207 (t80) REVERT: J 54 MET cc_start: 0.8875 (mmm) cc_final: 0.8152 (mmt) REVERT: K 70 ARG cc_start: 0.8609 (OUTLIER) cc_final: 0.8296 (ttm-80) REVERT: K 140 ASP cc_start: 0.8027 (t70) cc_final: 0.7725 (t0) REVERT: D 30 MET cc_start: 0.4380 (tpp) cc_final: 0.4053 (tpp) REVERT: D 126 LYS cc_start: 0.6416 (mmtm) cc_final: 0.5920 (ptpt) REVERT: D 152 LEU cc_start: 0.7605 (OUTLIER) cc_final: 0.6931 (mm) REVERT: D 247 ASP cc_start: 0.8627 (m-30) cc_final: 0.8275 (m-30) REVERT: D 293 GLU cc_start: 0.7947 (tp30) cc_final: 0.7511 (tt0) REVERT: D 320 THR cc_start: 0.5900 (OUTLIER) cc_final: 0.5484 (t) REVERT: E 30 MET cc_start: 0.6444 (tpp) cc_final: 0.6170 (tpt) REVERT: E 59 GLU cc_start: 0.7039 (mm-30) cc_final: 0.6687 (mm-30) REVERT: G 70 GLN cc_start: 0.6913 (OUTLIER) cc_final: 0.6683 (mt0) REVERT: A 101 LEU cc_start: 0.8251 (mt) cc_final: 0.8013 (mt) REVERT: A 146 PHE cc_start: 0.5515 (t80) cc_final: 0.5142 (t80) REVERT: A 226 LEU cc_start: 0.7951 (OUTLIER) cc_final: 0.7484 (pt) REVERT: R 27 ILE cc_start: 0.8016 (tt) cc_final: 0.7787 (tp) REVERT: R 83 GLU cc_start: 0.5676 (OUTLIER) cc_final: 0.4929 (pm20) REVERT: R 126 LYS cc_start: 0.6372 (mmtm) cc_final: 0.5822 (ptpt) REVERT: R 152 LEU cc_start: 0.7681 (OUTLIER) cc_final: 0.7223 (mm) REVERT: W 30 MET cc_start: 0.6093 (ttp) cc_final: 0.5497 (mtp) REVERT: W 133 LEU cc_start: 0.6035 (mm) cc_final: 0.5764 (mt) REVERT: b 70 GLN cc_start: 0.6927 (OUTLIER) cc_final: 0.6598 (tt0) REVERT: b 94 THR cc_start: 0.7562 (OUTLIER) cc_final: 0.7275 (p) REVERT: O 30 MET cc_start: 0.6552 (ttp) cc_final: 0.6056 (tmm) REVERT: O 202 ARG cc_start: 0.6304 (OUTLIER) cc_final: 0.5831 (mtm-85) REVERT: O 226 LEU cc_start: 0.7745 (OUTLIER) cc_final: 0.7135 (pt) REVERT: S 34 ASP cc_start: 0.1585 (OUTLIER) cc_final: 0.1307 (t70) REVERT: S 56 GLU cc_start: 0.6922 (tt0) cc_final: 0.5332 (tp30) REVERT: S 152 LEU cc_start: 0.8118 (tt) cc_final: 0.7745 (mm) REVERT: S 163 PHE cc_start: 0.6525 (OUTLIER) cc_final: 0.6200 (t80) REVERT: S 293 GLU cc_start: 0.7845 (tp30) cc_final: 0.7212 (tt0) REVERT: S 312 LYS cc_start: 0.7152 (mmtp) cc_final: 0.6898 (mmtp) REVERT: T 59 GLU cc_start: 0.6919 (mm-30) cc_final: 0.6624 (mm-30) REVERT: T 158 TYR cc_start: 0.5657 (m-80) cc_final: 0.5139 (m-80) REVERT: T 284 GLU cc_start: 0.7346 (OUTLIER) cc_final: 0.6856 (mm-30) REVERT: T 319 MET cc_start: 0.6548 (ttt) cc_final: 0.6166 (mtp) REVERT: T 349 ASP cc_start: 0.8068 (m-30) cc_final: 0.7612 (t0) REVERT: X 70 GLN cc_start: 0.7036 (OUTLIER) cc_final: 0.6596 (tt0) REVERT: L 163 PHE cc_start: 0.5434 (t80) cc_final: 0.5165 (t80) REVERT: L 184 LYS cc_start: 0.7179 (ptpt) cc_final: 0.6910 (ptmt) outliers start: 326 outliers final: 250 residues processed: 887 average time/residue: 0.6322 time to fit residues: 1008.8080 Evaluate side-chains 859 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 284 poor density : 575 time to evaluate : 7.243 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain h residue 51 THR Chi-restraints excluded: chain h residue 79 ILE Chi-restraints excluded: chain h residue 91 SER Chi-restraints excluded: chain h residue 112 ASP Chi-restraints excluded: chain h residue 115 THR Chi-restraints excluded: chain h residue 134 THR Chi-restraints excluded: chain i residue 27 VAL Chi-restraints excluded: chain i residue 57 LYS Chi-restraints excluded: chain i residue 69 SER Chi-restraints excluded: chain i residue 71 MET Chi-restraints excluded: chain i residue 77 GLU Chi-restraints excluded: chain i residue 135 GLU Chi-restraints excluded: chain i residue 142 ILE Chi-restraints excluded: chain C residue 11 SER Chi-restraints excluded: chain C residue 17 THR Chi-restraints excluded: chain C residue 25 ARG Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 56 GLU Chi-restraints excluded: chain C residue 69 VAL Chi-restraints excluded: chain C residue 152 LEU Chi-restraints excluded: chain C residue 203 VAL Chi-restraints excluded: chain C residue 258 ILE Chi-restraints excluded: chain C residue 320 THR Chi-restraints excluded: chain F residue 86 ILE Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 108 GLU Chi-restraints excluded: chain F residue 145 ASN Chi-restraints excluded: chain F residue 208 LEU Chi-restraints excluded: chain F residue 223 VAL Chi-restraints excluded: chain F residue 253 ILE Chi-restraints excluded: chain F residue 296 SER Chi-restraints excluded: chain F residue 297 THR Chi-restraints excluded: chain I residue 30 VAL Chi-restraints excluded: chain I residue 50 VAL Chi-restraints excluded: chain I residue 54 THR Chi-restraints excluded: chain I residue 70 GLN Chi-restraints excluded: chain I residue 127 SER Chi-restraints excluded: chain B residue 5 LEU Chi-restraints excluded: chain B residue 28 ILE Chi-restraints excluded: chain B residue 71 THR Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 160 VAL Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 191 ILE Chi-restraints excluded: chain B residue 226 LEU Chi-restraints excluded: chain B residue 235 GLU Chi-restraints excluded: chain B residue 320 THR Chi-restraints excluded: chain k residue 51 THR Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 91 SER Chi-restraints excluded: chain k residue 115 THR Chi-restraints excluded: chain k residue 139 LEU Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain n residue 40 ASP Chi-restraints excluded: chain n residue 64 LEU Chi-restraints excluded: chain n residue 69 SER Chi-restraints excluded: chain n residue 71 MET Chi-restraints excluded: chain n residue 77 GLU Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 51 VAL Chi-restraints excluded: chain P residue 56 GLU Chi-restraints excluded: chain P residue 69 VAL Chi-restraints excluded: chain P residue 83 GLU Chi-restraints excluded: chain P residue 137 VAL Chi-restraints excluded: chain P residue 152 LEU Chi-restraints excluded: chain P residue 203 VAL Chi-restraints excluded: chain P residue 211 ILE Chi-restraints excluded: chain P residue 258 ILE Chi-restraints excluded: chain P residue 314 VAL Chi-restraints excluded: chain U residue 28 ILE Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 88 THR Chi-restraints excluded: chain U residue 160 VAL Chi-restraints excluded: chain U residue 181 THR Chi-restraints excluded: chain U residue 207 GLU Chi-restraints excluded: chain U residue 223 VAL Chi-restraints excluded: chain U residue 297 THR Chi-restraints excluded: chain U residue 319 MET Chi-restraints excluded: chain U residue 349 ASP Chi-restraints excluded: chain Z residue 30 VAL Chi-restraints excluded: chain Z residue 50 VAL Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 62 SER Chi-restraints excluded: chain Z residue 70 GLN Chi-restraints excluded: chain Z residue 81 ASP Chi-restraints excluded: chain Z residue 94 THR Chi-restraints excluded: chain Z residue 127 SER Chi-restraints excluded: chain Z residue 138 MET Chi-restraints excluded: chain M residue 28 ILE Chi-restraints excluded: chain M residue 132 VAL Chi-restraints excluded: chain M residue 140 HIS Chi-restraints excluded: chain M residue 160 VAL Chi-restraints excluded: chain M residue 171 ILE Chi-restraints excluded: chain M residue 202 ARG Chi-restraints excluded: chain M residue 226 LEU Chi-restraints excluded: chain M residue 320 THR Chi-restraints excluded: chain l residue 51 THR Chi-restraints excluded: chain l residue 62 ILE Chi-restraints excluded: chain l residue 79 ILE Chi-restraints excluded: chain l residue 91 SER Chi-restraints excluded: chain l residue 115 THR Chi-restraints excluded: chain l residue 139 LEU Chi-restraints excluded: chain o residue 64 LEU Chi-restraints excluded: chain o residue 71 MET Chi-restraints excluded: chain o residue 142 ILE Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 31 VAL Chi-restraints excluded: chain Q residue 34 ASP Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 141 GLU Chi-restraints excluded: chain Q residue 163 PHE Chi-restraints excluded: chain Q residue 258 ILE Chi-restraints excluded: chain Q residue 338 LYS Chi-restraints excluded: chain V residue 86 ILE Chi-restraints excluded: chain V residue 88 THR Chi-restraints excluded: chain V residue 102 CYS Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 145 ASN Chi-restraints excluded: chain V residue 151 VAL Chi-restraints excluded: chain V residue 160 VAL Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain V residue 253 ILE Chi-restraints excluded: chain V residue 279 ILE Chi-restraints excluded: chain V residue 284 GLU Chi-restraints excluded: chain V residue 297 THR Chi-restraints excluded: chain V residue 318 TYR Chi-restraints excluded: chain a residue 30 VAL Chi-restraints excluded: chain a residue 50 VAL Chi-restraints excluded: chain a residue 54 THR Chi-restraints excluded: chain a residue 62 SER Chi-restraints excluded: chain a residue 70 GLN Chi-restraints excluded: chain a residue 108 LYS Chi-restraints excluded: chain a residue 127 SER Chi-restraints excluded: chain a residue 138 MET Chi-restraints excluded: chain N residue 28 ILE Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 86 ILE Chi-restraints excluded: chain N residue 114 ILE Chi-restraints excluded: chain N residue 132 VAL Chi-restraints excluded: chain N residue 171 ILE Chi-restraints excluded: chain N residue 191 ILE Chi-restraints excluded: chain N residue 265 VAL Chi-restraints excluded: chain N residue 320 THR Chi-restraints excluded: chain J residue 51 THR Chi-restraints excluded: chain J residue 79 ILE Chi-restraints excluded: chain J residue 91 SER Chi-restraints excluded: chain J residue 112 ASP Chi-restraints excluded: chain J residue 115 THR Chi-restraints excluded: chain J residue 134 THR Chi-restraints excluded: chain K residue 27 VAL Chi-restraints excluded: chain K residue 57 LYS Chi-restraints excluded: chain K residue 69 SER Chi-restraints excluded: chain K residue 70 ARG Chi-restraints excluded: chain K residue 77 GLU Chi-restraints excluded: chain K residue 142 ILE Chi-restraints excluded: chain D residue 17 THR Chi-restraints excluded: chain D residue 31 VAL Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 56 GLU Chi-restraints excluded: chain D residue 152 LEU Chi-restraints excluded: chain D residue 203 VAL Chi-restraints excluded: chain D residue 258 ILE Chi-restraints excluded: chain D residue 320 THR Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 88 THR Chi-restraints excluded: chain E residue 108 GLU Chi-restraints excluded: chain E residue 140 HIS Chi-restraints excluded: chain E residue 160 VAL Chi-restraints excluded: chain E residue 208 LEU Chi-restraints excluded: chain E residue 223 VAL Chi-restraints excluded: chain E residue 253 ILE Chi-restraints excluded: chain E residue 279 ILE Chi-restraints excluded: chain E residue 284 GLU Chi-restraints excluded: chain E residue 297 THR Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 54 THR Chi-restraints excluded: chain G residue 70 GLN Chi-restraints excluded: chain G residue 127 SER Chi-restraints excluded: chain A residue 5 LEU Chi-restraints excluded: chain A residue 28 ILE Chi-restraints excluded: chain A residue 71 THR Chi-restraints excluded: chain A residue 77 VAL Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 160 VAL Chi-restraints excluded: chain A residue 170 LEU Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 320 THR Chi-restraints excluded: chain m residue 51 THR Chi-restraints excluded: chain m residue 79 ILE Chi-restraints excluded: chain m residue 91 SER Chi-restraints excluded: chain m residue 115 THR Chi-restraints excluded: chain m residue 139 LEU Chi-restraints excluded: chain j residue 97 ASP Chi-restraints excluded: chain p residue 40 ASP Chi-restraints excluded: chain p residue 64 LEU Chi-restraints excluded: chain p residue 69 SER Chi-restraints excluded: chain p residue 77 GLU Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 31 VAL Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 56 GLU Chi-restraints excluded: chain R residue 83 GLU Chi-restraints excluded: chain R residue 137 VAL Chi-restraints excluded: chain R residue 152 LEU Chi-restraints excluded: chain R residue 203 VAL Chi-restraints excluded: chain R residue 211 ILE Chi-restraints excluded: chain R residue 258 ILE Chi-restraints excluded: chain R residue 314 VAL Chi-restraints excluded: chain W residue 28 ILE Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 88 THR Chi-restraints excluded: chain W residue 145 ASN Chi-restraints excluded: chain W residue 160 VAL Chi-restraints excluded: chain W residue 181 THR Chi-restraints excluded: chain W residue 223 VAL Chi-restraints excluded: chain W residue 253 ILE Chi-restraints excluded: chain W residue 297 THR Chi-restraints excluded: chain b residue 30 VAL Chi-restraints excluded: chain b residue 50 VAL Chi-restraints excluded: chain b residue 54 THR Chi-restraints excluded: chain b residue 62 SER Chi-restraints excluded: chain b residue 70 GLN Chi-restraints excluded: chain b residue 81 ASP Chi-restraints excluded: chain b residue 94 THR Chi-restraints excluded: chain b residue 127 SER Chi-restraints excluded: chain b residue 138 MET Chi-restraints excluded: chain O residue 77 VAL Chi-restraints excluded: chain O residue 132 VAL Chi-restraints excluded: chain O residue 171 ILE Chi-restraints excluded: chain O residue 202 ARG Chi-restraints excluded: chain O residue 226 LEU Chi-restraints excluded: chain O residue 320 THR Chi-restraints excluded: chain c residue 51 THR Chi-restraints excluded: chain c residue 62 ILE Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 91 SER Chi-restraints excluded: chain c residue 112 ASP Chi-restraints excluded: chain c residue 115 THR Chi-restraints excluded: chain c residue 139 LEU Chi-restraints excluded: chain e residue 40 ASP Chi-restraints excluded: chain e residue 64 LEU Chi-restraints excluded: chain e residue 142 ILE Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 31 VAL Chi-restraints excluded: chain S residue 34 ASP Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 141 GLU Chi-restraints excluded: chain S residue 163 PHE Chi-restraints excluded: chain S residue 258 ILE Chi-restraints excluded: chain S residue 338 LYS Chi-restraints excluded: chain S residue 352 ILE Chi-restraints excluded: chain T residue 86 ILE Chi-restraints excluded: chain T residue 88 THR Chi-restraints excluded: chain T residue 102 CYS Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 151 VAL Chi-restraints excluded: chain T residue 160 VAL Chi-restraints excluded: chain T residue 223 VAL Chi-restraints excluded: chain T residue 253 ILE Chi-restraints excluded: chain T residue 284 GLU Chi-restraints excluded: chain T residue 297 THR Chi-restraints excluded: chain X residue 30 VAL Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 54 THR Chi-restraints excluded: chain X residue 62 SER Chi-restraints excluded: chain X residue 70 GLN Chi-restraints excluded: chain X residue 108 LYS Chi-restraints excluded: chain X residue 127 SER Chi-restraints excluded: chain X residue 138 MET Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 77 VAL Chi-restraints excluded: chain L residue 114 ILE Chi-restraints excluded: chain L residue 132 VAL Chi-restraints excluded: chain L residue 171 ILE Chi-restraints excluded: chain L residue 191 ILE Chi-restraints excluded: chain L residue 194 MET Chi-restraints excluded: chain L residue 265 VAL Chi-restraints excluded: chain L residue 320 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 841 optimal weight: 9.9990 chunk 886 optimal weight: 6.9990 chunk 808 optimal weight: 8.9990 chunk 862 optimal weight: 5.9990 chunk 518 optimal weight: 9.9990 chunk 375 optimal weight: 1.9990 chunk 677 optimal weight: 6.9990 chunk 264 optimal weight: 10.0000 chunk 779 optimal weight: 20.0000 chunk 815 optimal weight: 6.9990 chunk 859 optimal weight: 8.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 99 ASN ** U 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 99 ASN ** O 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 140 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7740 moved from start: 0.3811 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 77418 Z= 0.292 Angle : 0.578 12.637 104268 Z= 0.308 Chirality : 0.045 0.175 12342 Planarity : 0.004 0.056 13056 Dihedral : 4.786 22.636 10254 Min Nonbonded Distance : 2.504 Molprobity Statistics. All-atom Clashscore : 7.73 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.55 % Favored : 95.44 % Rotamer: Outliers : 3.68 % Allowed : 20.26 % Favored : 76.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.93 (0.08), residues: 9648 helix: 1.32 (0.10), residues: 2496 sheet: -0.67 (0.11), residues: 2028 loop : -1.63 (0.08), residues: 5124 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP E 117 HIS 0.004 0.001 HIS f 66 PHE 0.023 0.002 PHE F 146 TYR 0.017 0.002 TYR O 60 ARG 0.003 0.000 ARG b 96 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 906 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 313 poor density : 593 time to evaluate : 6.761 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: h 54 MET cc_start: 0.8896 (mmm) cc_final: 0.8159 (mmt) REVERT: i 70 ARG cc_start: 0.8603 (OUTLIER) cc_final: 0.8355 (ttm-80) REVERT: i 140 ASP cc_start: 0.8032 (t70) cc_final: 0.7706 (t0) REVERT: C 68 ASN cc_start: 0.7590 (p0) cc_final: 0.7368 (p0) REVERT: C 126 LYS cc_start: 0.6373 (mmtm) cc_final: 0.5907 (ptpt) REVERT: C 152 LEU cc_start: 0.7557 (OUTLIER) cc_final: 0.6879 (mm) REVERT: C 247 ASP cc_start: 0.8543 (m-30) cc_final: 0.8218 (m-30) REVERT: C 320 THR cc_start: 0.6052 (OUTLIER) cc_final: 0.5646 (t) REVERT: F 30 MET cc_start: 0.6463 (tpp) cc_final: 0.6183 (tpt) REVERT: F 59 GLU cc_start: 0.7017 (mm-30) cc_final: 0.6705 (mm-30) REVERT: F 103 MET cc_start: 0.5222 (tpp) cc_final: 0.4965 (tpt) REVERT: F 141 GLU cc_start: 0.6654 (pm20) cc_final: 0.6100 (pp20) REVERT: F 319 MET cc_start: 0.6912 (mtp) cc_final: 0.6379 (mtm) REVERT: I 70 GLN cc_start: 0.7004 (OUTLIER) cc_final: 0.6774 (mt0) REVERT: I 143 LEU cc_start: 0.8218 (OUTLIER) cc_final: 0.7807 (pt) REVERT: B 226 LEU cc_start: 0.7442 (OUTLIER) cc_final: 0.7035 (pt) REVERT: f 40 ASP cc_start: 0.8968 (OUTLIER) cc_final: 0.8745 (t0) REVERT: n 40 ASP cc_start: 0.8402 (OUTLIER) cc_final: 0.7970 (t0) REVERT: n 57 LYS cc_start: 0.8170 (OUTLIER) cc_final: 0.7955 (mtpp) REVERT: P 83 GLU cc_start: 0.5966 (OUTLIER) cc_final: 0.5182 (pm20) REVERT: P 126 LYS cc_start: 0.6425 (mmtm) cc_final: 0.5800 (ptpt) REVERT: P 152 LEU cc_start: 0.7806 (tt) cc_final: 0.7348 (mm) REVERT: P 293 GLU cc_start: 0.7878 (tp30) cc_final: 0.7340 (tt0) REVERT: U 68 ASN cc_start: 0.7804 (m-40) cc_final: 0.7511 (m-40) REVERT: U 98 PHE cc_start: 0.4705 (p90) cc_final: 0.4431 (p90) REVERT: U 133 LEU cc_start: 0.6118 (mm) cc_final: 0.5892 (mt) REVERT: U 207 GLU cc_start: 0.5687 (OUTLIER) cc_final: 0.5440 (mp0) REVERT: U 319 MET cc_start: 0.6414 (OUTLIER) cc_final: 0.6145 (ttp) REVERT: Z 70 GLN cc_start: 0.6966 (OUTLIER) cc_final: 0.6595 (tt0) REVERT: Z 94 THR cc_start: 0.7638 (OUTLIER) cc_final: 0.7288 (p) REVERT: Z 95 ASP cc_start: 0.6586 (OUTLIER) cc_final: 0.6166 (m-30) REVERT: M 140 HIS cc_start: 0.7611 (OUTLIER) cc_final: 0.6994 (t-170) REVERT: M 146 PHE cc_start: 0.5213 (t80) cc_final: 0.4699 (t80) REVERT: M 202 ARG cc_start: 0.6351 (OUTLIER) cc_final: 0.5850 (mtm-85) REVERT: M 212 LYS cc_start: 0.5247 (tptt) cc_final: 0.4327 (mtmt) REVERT: M 226 LEU cc_start: 0.7766 (OUTLIER) cc_final: 0.7161 (pt) REVERT: Q 34 ASP cc_start: 0.1827 (OUTLIER) cc_final: 0.1451 (t70) REVERT: Q 56 GLU cc_start: 0.6971 (tt0) cc_final: 0.5523 (tp30) REVERT: Q 66 MET cc_start: 0.7265 (ptm) cc_final: 0.6957 (ttp) REVERT: Q 152 LEU cc_start: 0.7867 (tt) cc_final: 0.7592 (mm) REVERT: Q 163 PHE cc_start: 0.6475 (OUTLIER) cc_final: 0.6094 (t80) REVERT: Q 293 GLU cc_start: 0.8036 (tp30) cc_final: 0.7787 (tt0) REVERT: Q 312 LYS cc_start: 0.7113 (mmtp) cc_final: 0.6876 (mmtp) REVERT: V 158 TYR cc_start: 0.5590 (m-80) cc_final: 0.5025 (m-80) REVERT: V 284 GLU cc_start: 0.7158 (OUTLIER) cc_final: 0.6764 (mm-30) REVERT: V 318 TYR cc_start: 0.6529 (OUTLIER) cc_final: 0.5961 (p90) REVERT: V 319 MET cc_start: 0.6747 (mtp) cc_final: 0.6332 (mtp) REVERT: a 70 GLN cc_start: 0.7036 (OUTLIER) cc_final: 0.6596 (tt0) REVERT: N 163 PHE cc_start: 0.5628 (t80) cc_final: 0.5371 (t80) REVERT: K 70 ARG cc_start: 0.8599 (OUTLIER) cc_final: 0.8257 (ttm-80) REVERT: K 140 ASP cc_start: 0.8019 (t70) cc_final: 0.7711 (t0) REVERT: D 30 MET cc_start: 0.4387 (tpp) cc_final: 0.4071 (tpp) REVERT: D 83 GLU cc_start: 0.5947 (mp0) cc_final: 0.5532 (pm20) REVERT: D 126 LYS cc_start: 0.6365 (mmtm) cc_final: 0.5890 (ptpt) REVERT: D 152 LEU cc_start: 0.7696 (OUTLIER) cc_final: 0.7046 (mm) REVERT: D 247 ASP cc_start: 0.8633 (m-30) cc_final: 0.8272 (m-30) REVERT: D 293 GLU cc_start: 0.8097 (tp30) cc_final: 0.7383 (tt0) REVERT: D 320 THR cc_start: 0.6057 (OUTLIER) cc_final: 0.5643 (t) REVERT: E 59 GLU cc_start: 0.7007 (mm-30) cc_final: 0.6659 (mm-30) REVERT: E 117 TRP cc_start: 0.7160 (t60) cc_final: 0.6727 (t60) REVERT: E 319 MET cc_start: 0.6717 (mtp) cc_final: 0.6133 (mtm) REVERT: G 70 GLN cc_start: 0.6934 (OUTLIER) cc_final: 0.6711 (mt0) REVERT: G 143 LEU cc_start: 0.8203 (OUTLIER) cc_final: 0.7797 (pt) REVERT: A 101 LEU cc_start: 0.8250 (mt) cc_final: 0.8048 (mt) REVERT: A 146 PHE cc_start: 0.5566 (t80) cc_final: 0.5137 (t80) REVERT: A 194 MET cc_start: 0.5311 (ptm) cc_final: 0.5016 (ppp) REVERT: A 226 LEU cc_start: 0.7995 (OUTLIER) cc_final: 0.7540 (pt) REVERT: p 40 ASP cc_start: 0.8399 (OUTLIER) cc_final: 0.7971 (t0) REVERT: p 57 LYS cc_start: 0.8138 (OUTLIER) cc_final: 0.7919 (mtpp) REVERT: R 27 ILE cc_start: 0.8009 (tt) cc_final: 0.7765 (tp) REVERT: R 83 GLU cc_start: 0.5973 (OUTLIER) cc_final: 0.5199 (pm20) REVERT: R 126 LYS cc_start: 0.6493 (mmtm) cc_final: 0.5927 (ptpt) REVERT: R 152 LEU cc_start: 0.7719 (tt) cc_final: 0.7275 (mm) REVERT: W 30 MET cc_start: 0.6108 (ttp) cc_final: 0.5515 (mtp) REVERT: W 133 LEU cc_start: 0.5641 (mm) cc_final: 0.5421 (mt) REVERT: b 70 GLN cc_start: 0.6989 (OUTLIER) cc_final: 0.6643 (tt0) REVERT: b 94 THR cc_start: 0.7467 (OUTLIER) cc_final: 0.7089 (p) REVERT: b 95 ASP cc_start: 0.6724 (m-30) cc_final: 0.6427 (m-30) REVERT: O 30 MET cc_start: 0.6113 (ttp) cc_final: 0.5540 (tmm) REVERT: O 202 ARG cc_start: 0.6338 (OUTLIER) cc_final: 0.5862 (mtm-85) REVERT: O 226 LEU cc_start: 0.7739 (OUTLIER) cc_final: 0.7129 (pt) REVERT: S 34 ASP cc_start: 0.1823 (OUTLIER) cc_final: 0.1447 (t70) REVERT: S 56 GLU cc_start: 0.7077 (tt0) cc_final: 0.5645 (tp30) REVERT: S 152 LEU cc_start: 0.8127 (tt) cc_final: 0.7769 (mm) REVERT: S 163 PHE cc_start: 0.6454 (OUTLIER) cc_final: 0.6135 (t80) REVERT: S 293 GLU cc_start: 0.8065 (tp30) cc_final: 0.7101 (tt0) REVERT: S 312 LYS cc_start: 0.7132 (mmtp) cc_final: 0.6889 (mmtp) REVERT: T 59 GLU cc_start: 0.6923 (mm-30) cc_final: 0.6620 (mm-30) REVERT: T 146 PHE cc_start: 0.7128 (t80) cc_final: 0.6708 (t80) REVERT: T 158 TYR cc_start: 0.5583 (m-80) cc_final: 0.5092 (m-80) REVERT: T 284 GLU cc_start: 0.7297 (OUTLIER) cc_final: 0.6823 (mm-30) REVERT: T 319 MET cc_start: 0.6467 (ttt) cc_final: 0.6123 (mtp) REVERT: X 70 GLN cc_start: 0.7038 (OUTLIER) cc_final: 0.6613 (tt0) REVERT: L 163 PHE cc_start: 0.5619 (t80) cc_final: 0.5369 (t80) REVERT: L 184 LYS cc_start: 0.7231 (ptpt) cc_final: 0.6928 (ptmt) outliers start: 313 outliers final: 250 residues processed: 865 average time/residue: 0.6288 time to fit residues: 969.7271 Evaluate side-chains 857 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 290 poor density : 567 time to evaluate : 6.658 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain h residue 51 THR Chi-restraints excluded: chain h residue 79 ILE Chi-restraints excluded: chain h residue 91 SER Chi-restraints excluded: chain h residue 112 ASP Chi-restraints excluded: chain h residue 115 THR Chi-restraints excluded: chain h residue 134 THR Chi-restraints excluded: chain d residue 34 MET Chi-restraints excluded: chain d residue 79 ILE Chi-restraints excluded: chain i residue 27 VAL Chi-restraints excluded: chain i residue 57 LYS Chi-restraints excluded: chain i residue 69 SER Chi-restraints excluded: chain i residue 70 ARG Chi-restraints excluded: chain i residue 71 MET Chi-restraints excluded: chain i residue 77 GLU Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain i residue 135 GLU Chi-restraints excluded: chain i residue 142 ILE Chi-restraints excluded: chain C residue 11 SER Chi-restraints excluded: chain C residue 17 THR Chi-restraints excluded: chain C residue 25 ARG Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 56 GLU Chi-restraints excluded: chain C residue 69 VAL Chi-restraints excluded: chain C residue 152 LEU Chi-restraints excluded: chain C residue 203 VAL Chi-restraints excluded: chain C residue 258 ILE Chi-restraints excluded: chain C residue 320 THR Chi-restraints excluded: chain F residue 86 ILE Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 108 GLU Chi-restraints excluded: chain F residue 145 ASN Chi-restraints excluded: chain F residue 208 LEU Chi-restraints excluded: chain F residue 223 VAL Chi-restraints excluded: chain F residue 253 ILE Chi-restraints excluded: chain F residue 296 SER Chi-restraints excluded: chain F residue 297 THR Chi-restraints excluded: chain I residue 30 VAL Chi-restraints excluded: chain I residue 50 VAL Chi-restraints excluded: chain I residue 54 THR Chi-restraints excluded: chain I residue 70 GLN Chi-restraints excluded: chain I residue 127 SER Chi-restraints excluded: chain I residue 143 LEU Chi-restraints excluded: chain B residue 5 LEU Chi-restraints excluded: chain B residue 28 ILE Chi-restraints excluded: chain B residue 71 THR Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 160 VAL Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 191 ILE Chi-restraints excluded: chain B residue 202 ARG Chi-restraints excluded: chain B residue 226 LEU Chi-restraints excluded: chain B residue 235 GLU Chi-restraints excluded: chain B residue 320 THR Chi-restraints excluded: chain k residue 51 THR Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 91 SER Chi-restraints excluded: chain k residue 115 THR Chi-restraints excluded: chain k residue 139 LEU Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain f residue 97 ASP Chi-restraints excluded: chain n residue 40 ASP Chi-restraints excluded: chain n residue 57 LYS Chi-restraints excluded: chain n residue 64 LEU Chi-restraints excluded: chain n residue 69 SER Chi-restraints excluded: chain n residue 71 MET Chi-restraints excluded: chain n residue 77 GLU Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 51 VAL Chi-restraints excluded: chain P residue 56 GLU Chi-restraints excluded: chain P residue 83 GLU Chi-restraints excluded: chain P residue 137 VAL Chi-restraints excluded: chain P residue 203 VAL Chi-restraints excluded: chain P residue 211 ILE Chi-restraints excluded: chain P residue 258 ILE Chi-restraints excluded: chain P residue 314 VAL Chi-restraints excluded: chain U residue 28 ILE Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 88 THR Chi-restraints excluded: chain U residue 160 VAL Chi-restraints excluded: chain U residue 181 THR Chi-restraints excluded: chain U residue 207 GLU Chi-restraints excluded: chain U residue 223 VAL Chi-restraints excluded: chain U residue 253 ILE Chi-restraints excluded: chain U residue 297 THR Chi-restraints excluded: chain U residue 319 MET Chi-restraints excluded: chain Z residue 30 VAL Chi-restraints excluded: chain Z residue 50 VAL Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 62 SER Chi-restraints excluded: chain Z residue 70 GLN Chi-restraints excluded: chain Z residue 81 ASP Chi-restraints excluded: chain Z residue 94 THR Chi-restraints excluded: chain Z residue 95 ASP Chi-restraints excluded: chain Z residue 127 SER Chi-restraints excluded: chain Z residue 138 MET Chi-restraints excluded: chain M residue 28 ILE Chi-restraints excluded: chain M residue 132 VAL Chi-restraints excluded: chain M residue 140 HIS Chi-restraints excluded: chain M residue 160 VAL Chi-restraints excluded: chain M residue 171 ILE Chi-restraints excluded: chain M residue 202 ARG Chi-restraints excluded: chain M residue 226 LEU Chi-restraints excluded: chain M residue 320 THR Chi-restraints excluded: chain l residue 51 THR Chi-restraints excluded: chain l residue 62 ILE Chi-restraints excluded: chain l residue 79 ILE Chi-restraints excluded: chain l residue 91 SER Chi-restraints excluded: chain l residue 115 THR Chi-restraints excluded: chain l residue 139 LEU Chi-restraints excluded: chain o residue 64 LEU Chi-restraints excluded: chain o residue 71 MET Chi-restraints excluded: chain o residue 142 ILE Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 31 VAL Chi-restraints excluded: chain Q residue 34 ASP Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 141 GLU Chi-restraints excluded: chain Q residue 163 PHE Chi-restraints excluded: chain Q residue 258 ILE Chi-restraints excluded: chain Q residue 338 LYS Chi-restraints excluded: chain V residue 86 ILE Chi-restraints excluded: chain V residue 88 THR Chi-restraints excluded: chain V residue 102 CYS Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 145 ASN Chi-restraints excluded: chain V residue 160 VAL Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain V residue 253 ILE Chi-restraints excluded: chain V residue 279 ILE Chi-restraints excluded: chain V residue 284 GLU Chi-restraints excluded: chain V residue 297 THR Chi-restraints excluded: chain V residue 318 TYR Chi-restraints excluded: chain a residue 30 VAL Chi-restraints excluded: chain a residue 50 VAL Chi-restraints excluded: chain a residue 54 THR Chi-restraints excluded: chain a residue 62 SER Chi-restraints excluded: chain a residue 70 GLN Chi-restraints excluded: chain a residue 108 LYS Chi-restraints excluded: chain a residue 127 SER Chi-restraints excluded: chain a residue 138 MET Chi-restraints excluded: chain N residue 28 ILE Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 114 ILE Chi-restraints excluded: chain N residue 132 VAL Chi-restraints excluded: chain N residue 171 ILE Chi-restraints excluded: chain N residue 191 ILE Chi-restraints excluded: chain N residue 265 VAL Chi-restraints excluded: chain N residue 320 THR Chi-restraints excluded: chain J residue 51 THR Chi-restraints excluded: chain J residue 79 ILE Chi-restraints excluded: chain J residue 91 SER Chi-restraints excluded: chain J residue 112 ASP Chi-restraints excluded: chain J residue 115 THR Chi-restraints excluded: chain J residue 134 THR Chi-restraints excluded: chain H residue 34 MET Chi-restraints excluded: chain H residue 79 ILE Chi-restraints excluded: chain K residue 57 LYS Chi-restraints excluded: chain K residue 69 SER Chi-restraints excluded: chain K residue 70 ARG Chi-restraints excluded: chain K residue 77 GLU Chi-restraints excluded: chain K residue 142 ILE Chi-restraints excluded: chain D residue 17 THR Chi-restraints excluded: chain D residue 31 VAL Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 56 GLU Chi-restraints excluded: chain D residue 152 LEU Chi-restraints excluded: chain D residue 203 VAL Chi-restraints excluded: chain D residue 258 ILE Chi-restraints excluded: chain D residue 320 THR Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 88 THR Chi-restraints excluded: chain E residue 108 GLU Chi-restraints excluded: chain E residue 140 HIS Chi-restraints excluded: chain E residue 160 VAL Chi-restraints excluded: chain E residue 208 LEU Chi-restraints excluded: chain E residue 223 VAL Chi-restraints excluded: chain E residue 253 ILE Chi-restraints excluded: chain E residue 279 ILE Chi-restraints excluded: chain E residue 296 SER Chi-restraints excluded: chain E residue 297 THR Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 54 THR Chi-restraints excluded: chain G residue 70 GLN Chi-restraints excluded: chain G residue 127 SER Chi-restraints excluded: chain G residue 143 LEU Chi-restraints excluded: chain A residue 5 LEU Chi-restraints excluded: chain A residue 28 ILE Chi-restraints excluded: chain A residue 71 THR Chi-restraints excluded: chain A residue 77 VAL Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 160 VAL Chi-restraints excluded: chain A residue 170 LEU Chi-restraints excluded: chain A residue 202 ARG Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 236 MET Chi-restraints excluded: chain A residue 320 THR Chi-restraints excluded: chain m residue 51 THR Chi-restraints excluded: chain m residue 79 ILE Chi-restraints excluded: chain m residue 91 SER Chi-restraints excluded: chain m residue 115 THR Chi-restraints excluded: chain m residue 139 LEU Chi-restraints excluded: chain j residue 97 ASP Chi-restraints excluded: chain p residue 40 ASP Chi-restraints excluded: chain p residue 57 LYS Chi-restraints excluded: chain p residue 64 LEU Chi-restraints excluded: chain p residue 69 SER Chi-restraints excluded: chain p residue 71 MET Chi-restraints excluded: chain p residue 77 GLU Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 31 VAL Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 56 GLU Chi-restraints excluded: chain R residue 83 GLU Chi-restraints excluded: chain R residue 137 VAL Chi-restraints excluded: chain R residue 203 VAL Chi-restraints excluded: chain R residue 211 ILE Chi-restraints excluded: chain R residue 258 ILE Chi-restraints excluded: chain R residue 314 VAL Chi-restraints excluded: chain W residue 28 ILE Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 88 THR Chi-restraints excluded: chain W residue 145 ASN Chi-restraints excluded: chain W residue 160 VAL Chi-restraints excluded: chain W residue 223 VAL Chi-restraints excluded: chain W residue 253 ILE Chi-restraints excluded: chain W residue 297 THR Chi-restraints excluded: chain b residue 30 VAL Chi-restraints excluded: chain b residue 50 VAL Chi-restraints excluded: chain b residue 54 THR Chi-restraints excluded: chain b residue 62 SER Chi-restraints excluded: chain b residue 70 GLN Chi-restraints excluded: chain b residue 81 ASP Chi-restraints excluded: chain b residue 94 THR Chi-restraints excluded: chain b residue 127 SER Chi-restraints excluded: chain b residue 138 MET Chi-restraints excluded: chain O residue 77 VAL Chi-restraints excluded: chain O residue 132 VAL Chi-restraints excluded: chain O residue 171 ILE Chi-restraints excluded: chain O residue 202 ARG Chi-restraints excluded: chain O residue 226 LEU Chi-restraints excluded: chain O residue 320 THR Chi-restraints excluded: chain c residue 51 THR Chi-restraints excluded: chain c residue 62 ILE Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 91 SER Chi-restraints excluded: chain c residue 115 THR Chi-restraints excluded: chain c residue 139 LEU Chi-restraints excluded: chain e residue 40 ASP Chi-restraints excluded: chain e residue 64 LEU Chi-restraints excluded: chain e residue 142 ILE Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 31 VAL Chi-restraints excluded: chain S residue 34 ASP Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 141 GLU Chi-restraints excluded: chain S residue 163 PHE Chi-restraints excluded: chain S residue 258 ILE Chi-restraints excluded: chain S residue 338 LYS Chi-restraints excluded: chain S residue 352 ILE Chi-restraints excluded: chain T residue 86 ILE Chi-restraints excluded: chain T residue 88 THR Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 160 VAL Chi-restraints excluded: chain T residue 223 VAL Chi-restraints excluded: chain T residue 253 ILE Chi-restraints excluded: chain T residue 284 GLU Chi-restraints excluded: chain T residue 297 THR Chi-restraints excluded: chain X residue 30 VAL Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 54 THR Chi-restraints excluded: chain X residue 62 SER Chi-restraints excluded: chain X residue 70 GLN Chi-restraints excluded: chain X residue 108 LYS Chi-restraints excluded: chain X residue 127 SER Chi-restraints excluded: chain X residue 138 MET Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 77 VAL Chi-restraints excluded: chain L residue 114 ILE Chi-restraints excluded: chain L residue 132 VAL Chi-restraints excluded: chain L residue 171 ILE Chi-restraints excluded: chain L residue 191 ILE Chi-restraints excluded: chain L residue 194 MET Chi-restraints excluded: chain L residue 265 VAL Chi-restraints excluded: chain L residue 320 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 566 optimal weight: 8.9990 chunk 911 optimal weight: 7.9990 chunk 556 optimal weight: 0.9980 chunk 432 optimal weight: 1.9990 chunk 633 optimal weight: 9.9990 chunk 956 optimal weight: 10.0000 chunk 880 optimal weight: 6.9990 chunk 761 optimal weight: 7.9990 chunk 79 optimal weight: 9.9990 chunk 588 optimal weight: 9.9990 chunk 466 optimal weight: 5.9990 overall best weight: 4.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 99 ASN ** A 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 140 HIS ** W 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7733 moved from start: 0.3856 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 77418 Z= 0.251 Angle : 0.556 11.832 104268 Z= 0.296 Chirality : 0.044 0.168 12342 Planarity : 0.004 0.057 13056 Dihedral : 4.675 22.214 10254 Min Nonbonded Distance : 2.481 Molprobity Statistics. All-atom Clashscore : 7.65 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.60 % Favored : 95.39 % Rotamer: Outliers : 3.48 % Allowed : 20.57 % Favored : 75.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.91 (0.08), residues: 9648 helix: 1.31 (0.10), residues: 2526 sheet: -0.72 (0.11), residues: 2076 loop : -1.60 (0.08), residues: 5046 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP W 117 HIS 0.004 0.001 HIS j 66 PHE 0.032 0.001 PHE W 146 TYR 0.017 0.001 TYR M 60 ARG 0.004 0.000 ARG P 166 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19296 Ramachandran restraints generated. 9648 Oldfield, 0 Emsley, 9648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 890 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 296 poor density : 594 time to evaluate : 6.895 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: h 54 MET cc_start: 0.8894 (mmm) cc_final: 0.8160 (mmt) REVERT: d 54 MET cc_start: 0.8526 (mmm) cc_final: 0.8305 (mmm) REVERT: i 70 ARG cc_start: 0.8587 (OUTLIER) cc_final: 0.8338 (ttm-80) REVERT: i 140 ASP cc_start: 0.8007 (t70) cc_final: 0.7733 (t0) REVERT: C 68 ASN cc_start: 0.7602 (p0) cc_final: 0.7307 (p0) REVERT: C 126 LYS cc_start: 0.6311 (mmtm) cc_final: 0.5866 (ptpt) REVERT: C 152 LEU cc_start: 0.7629 (OUTLIER) cc_final: 0.6971 (mm) REVERT: C 247 ASP cc_start: 0.8642 (m-30) cc_final: 0.8278 (m-30) REVERT: C 320 THR cc_start: 0.5954 (OUTLIER) cc_final: 0.5548 (t) REVERT: F 59 GLU cc_start: 0.7052 (mm-30) cc_final: 0.6733 (mm-30) REVERT: F 141 GLU cc_start: 0.6604 (pm20) cc_final: 0.6124 (pp20) REVERT: F 319 MET cc_start: 0.6907 (mtp) cc_final: 0.6352 (mtm) REVERT: I 70 GLN cc_start: 0.6995 (OUTLIER) cc_final: 0.6761 (mt0) REVERT: I 143 LEU cc_start: 0.8202 (OUTLIER) cc_final: 0.7803 (pt) REVERT: B 226 LEU cc_start: 0.7451 (OUTLIER) cc_final: 0.7027 (pt) REVERT: f 40 ASP cc_start: 0.8975 (OUTLIER) cc_final: 0.8744 (t0) REVERT: n 40 ASP cc_start: 0.8394 (OUTLIER) cc_final: 0.7977 (t0) REVERT: n 57 LYS cc_start: 0.8165 (OUTLIER) cc_final: 0.7948 (mtpp) REVERT: P 66 MET cc_start: 0.7757 (ptt) cc_final: 0.7482 (ptt) REVERT: P 83 GLU cc_start: 0.6049 (OUTLIER) cc_final: 0.5252 (pm20) REVERT: P 126 LYS cc_start: 0.6431 (mmtm) cc_final: 0.5848 (ptpt) REVERT: P 152 LEU cc_start: 0.7805 (tt) cc_final: 0.7353 (mm) REVERT: P 166 ARG cc_start: 0.6480 (tpt170) cc_final: 0.6258 (tpt170) REVERT: P 293 GLU cc_start: 0.8042 (tp30) cc_final: 0.7165 (tt0) REVERT: U 98 PHE cc_start: 0.4944 (p90) cc_final: 0.4699 (p90) REVERT: U 207 GLU cc_start: 0.5781 (OUTLIER) cc_final: 0.5551 (mp0) REVERT: U 319 MET cc_start: 0.6541 (OUTLIER) cc_final: 0.6278 (ttp) REVERT: Z 70 GLN cc_start: 0.6985 (OUTLIER) cc_final: 0.6636 (tt0) REVERT: Z 94 THR cc_start: 0.7658 (OUTLIER) cc_final: 0.7270 (p) REVERT: Z 95 ASP cc_start: 0.6635 (m-30) cc_final: 0.6223 (m-30) REVERT: M 140 HIS cc_start: 0.7643 (OUTLIER) cc_final: 0.7035 (t-170) REVERT: M 146 PHE cc_start: 0.5213 (t80) cc_final: 0.4736 (t80) REVERT: M 202 ARG cc_start: 0.6337 (OUTLIER) cc_final: 0.5811 (mtm-85) REVERT: M 212 LYS cc_start: 0.5359 (tptt) cc_final: 0.4405 (mtmt) REVERT: M 226 LEU cc_start: 0.7761 (OUTLIER) cc_final: 0.7184 (pt) REVERT: Q 34 ASP cc_start: 0.1643 (OUTLIER) cc_final: 0.1419 (t70) REVERT: Q 56 GLU cc_start: 0.6942 (tt0) cc_final: 0.5468 (tp30) REVERT: Q 152 LEU cc_start: 0.7960 (tt) cc_final: 0.7674 (mm) REVERT: Q 163 PHE cc_start: 0.6468 (OUTLIER) cc_final: 0.6162 (t80) REVERT: Q 293 GLU cc_start: 0.7918 (tp30) cc_final: 0.7613 (tt0) REVERT: Q 312 LYS cc_start: 0.7131 (mmtp) cc_final: 0.6875 (mmtp) REVERT: V 158 TYR cc_start: 0.5725 (m-80) cc_final: 0.5183 (m-80) REVERT: V 284 GLU cc_start: 0.7181 (OUTLIER) cc_final: 0.6721 (mm-30) REVERT: V 318 TYR cc_start: 0.6506 (OUTLIER) cc_final: 0.5956 (p90) REVERT: V 319 MET cc_start: 0.6695 (mtp) cc_final: 0.6313 (mtp) REVERT: a 70 GLN cc_start: 0.7040 (OUTLIER) cc_final: 0.6606 (tt0) REVERT: N 163 PHE cc_start: 0.5477 (t80) cc_final: 0.5245 (t80) REVERT: H 54 MET cc_start: 0.8525 (mmm) cc_final: 0.8285 (mmm) REVERT: K 70 ARG cc_start: 0.8614 (OUTLIER) cc_final: 0.8268 (ttm-80) REVERT: K 140 ASP cc_start: 0.7994 (t70) cc_final: 0.7708 (t0) REVERT: D 30 MET cc_start: 0.4416 (tpp) cc_final: 0.4077 (tpp) REVERT: D 83 GLU cc_start: 0.5797 (mp0) cc_final: 0.5437 (pm20) REVERT: D 126 LYS cc_start: 0.6297 (mmtm) cc_final: 0.5875 (ptpt) REVERT: D 152 LEU cc_start: 0.7702 (OUTLIER) cc_final: 0.7057 (mm) REVERT: D 247 ASP cc_start: 0.8628 (m-30) cc_final: 0.8263 (m-30) REVERT: D 293 GLU cc_start: 0.8132 (tp30) cc_final: 0.7619 (tt0) REVERT: D 320 THR cc_start: 0.5847 (OUTLIER) cc_final: 0.5423 (t) REVERT: E 59 GLU cc_start: 0.7042 (mm-30) cc_final: 0.6716 (mm-30) REVERT: E 319 MET cc_start: 0.6654 (mtp) cc_final: 0.6033 (mtm) REVERT: G 70 GLN cc_start: 0.6922 (OUTLIER) cc_final: 0.6695 (mt0) REVERT: G 143 LEU cc_start: 0.8201 (OUTLIER) cc_final: 0.7808 (pt) REVERT: A 146 PHE cc_start: 0.5475 (t80) cc_final: 0.5056 (t80) REVERT: A 226 LEU cc_start: 0.8027 (OUTLIER) cc_final: 0.7574 (pt) REVERT: p 40 ASP cc_start: 0.8393 (OUTLIER) cc_final: 0.7977 (t0) REVERT: p 57 LYS cc_start: 0.8109 (OUTLIER) cc_final: 0.7889 (mtpp) REVERT: R 27 ILE cc_start: 0.7995 (tt) cc_final: 0.7767 (tp) REVERT: R 83 GLU cc_start: 0.5941 (OUTLIER) cc_final: 0.5172 (pm20) REVERT: R 126 LYS cc_start: 0.6322 (mmtm) cc_final: 0.5799 (ptpt) REVERT: R 152 LEU cc_start: 0.7724 (tt) cc_final: 0.7276 (mm) REVERT: W 30 MET cc_start: 0.6136 (ttp) cc_final: 0.5596 (mtp) REVERT: W 68 ASN cc_start: 0.7771 (m-40) cc_final: 0.7395 (m-40) REVERT: W 170 LEU cc_start: 0.7090 (tp) cc_final: 0.6867 (tp) REVERT: b 70 GLN cc_start: 0.6979 (OUTLIER) cc_final: 0.6648 (tt0) REVERT: b 94 THR cc_start: 0.7638 (OUTLIER) cc_final: 0.7238 (p) REVERT: b 95 ASP cc_start: 0.6729 (m-30) cc_final: 0.6377 (m-30) REVERT: O 30 MET cc_start: 0.6116 (ttp) cc_final: 0.5561 (tmm) REVERT: O 146 PHE cc_start: 0.5570 (t80) cc_final: 0.5129 (t80) REVERT: O 202 ARG cc_start: 0.6320 (OUTLIER) cc_final: 0.5830 (mtm-85) REVERT: O 226 LEU cc_start: 0.7733 (OUTLIER) cc_final: 0.7144 (pt) REVERT: S 34 ASP cc_start: 0.1900 (OUTLIER) cc_final: 0.1535 (t70) REVERT: S 56 GLU cc_start: 0.7051 (tt0) cc_final: 0.5597 (tp30) REVERT: S 152 LEU cc_start: 0.8207 (tt) cc_final: 0.7822 (mm) REVERT: S 163 PHE cc_start: 0.6449 (OUTLIER) cc_final: 0.6134 (t80) REVERT: S 293 GLU cc_start: 0.8060 (tp30) cc_final: 0.7634 (tt0) REVERT: S 312 LYS cc_start: 0.7142 (mmtp) cc_final: 0.6900 (mmtp) REVERT: T 59 GLU cc_start: 0.6916 (mm-30) cc_final: 0.6612 (mm-30) REVERT: T 146 PHE cc_start: 0.7131 (t80) cc_final: 0.6741 (t80) REVERT: T 158 TYR cc_start: 0.5545 (m-80) cc_final: 0.5107 (m-80) REVERT: T 284 GLU cc_start: 0.7295 (OUTLIER) cc_final: 0.6825 (mm-30) REVERT: T 319 MET cc_start: 0.6534 (ttt) cc_final: 0.6197 (mtp) REVERT: X 70 GLN cc_start: 0.7054 (OUTLIER) cc_final: 0.6637 (tt0) REVERT: L 163 PHE cc_start: 0.5519 (t80) cc_final: 0.5264 (t80) REVERT: L 184 LYS cc_start: 0.7230 (ptpt) cc_final: 0.6919 (ptmt) outliers start: 296 outliers final: 247 residues processed: 850 average time/residue: 0.6262 time to fit residues: 957.0155 Evaluate side-chains 854 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 286 poor density : 568 time to evaluate : 6.650 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain h residue 51 THR Chi-restraints excluded: chain h residue 79 ILE Chi-restraints excluded: chain h residue 91 SER Chi-restraints excluded: chain h residue 112 ASP Chi-restraints excluded: chain h residue 115 THR Chi-restraints excluded: chain h residue 134 THR Chi-restraints excluded: chain d residue 34 MET Chi-restraints excluded: chain d residue 79 ILE Chi-restraints excluded: chain i residue 27 VAL Chi-restraints excluded: chain i residue 57 LYS Chi-restraints excluded: chain i residue 69 SER Chi-restraints excluded: chain i residue 70 ARG Chi-restraints excluded: chain i residue 71 MET Chi-restraints excluded: chain i residue 77 GLU Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain i residue 135 GLU Chi-restraints excluded: chain i residue 142 ILE Chi-restraints excluded: chain C residue 17 THR Chi-restraints excluded: chain C residue 25 ARG Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 56 GLU Chi-restraints excluded: chain C residue 69 VAL Chi-restraints excluded: chain C residue 152 LEU Chi-restraints excluded: chain C residue 203 VAL Chi-restraints excluded: chain C residue 258 ILE Chi-restraints excluded: chain C residue 320 THR Chi-restraints excluded: chain F residue 86 ILE Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 108 GLU Chi-restraints excluded: chain F residue 145 ASN Chi-restraints excluded: chain F residue 208 LEU Chi-restraints excluded: chain F residue 223 VAL Chi-restraints excluded: chain F residue 253 ILE Chi-restraints excluded: chain F residue 296 SER Chi-restraints excluded: chain F residue 297 THR Chi-restraints excluded: chain I residue 30 VAL Chi-restraints excluded: chain I residue 50 VAL Chi-restraints excluded: chain I residue 54 THR Chi-restraints excluded: chain I residue 70 GLN Chi-restraints excluded: chain I residue 127 SER Chi-restraints excluded: chain I residue 143 LEU Chi-restraints excluded: chain B residue 5 LEU Chi-restraints excluded: chain B residue 28 ILE Chi-restraints excluded: chain B residue 71 THR Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 160 VAL Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 191 ILE Chi-restraints excluded: chain B residue 202 ARG Chi-restraints excluded: chain B residue 226 LEU Chi-restraints excluded: chain B residue 235 GLU Chi-restraints excluded: chain B residue 320 THR Chi-restraints excluded: chain k residue 51 THR Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 91 SER Chi-restraints excluded: chain k residue 115 THR Chi-restraints excluded: chain k residue 139 LEU Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain n residue 40 ASP Chi-restraints excluded: chain n residue 57 LYS Chi-restraints excluded: chain n residue 64 LEU Chi-restraints excluded: chain n residue 69 SER Chi-restraints excluded: chain n residue 77 GLU Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 51 VAL Chi-restraints excluded: chain P residue 56 GLU Chi-restraints excluded: chain P residue 83 GLU Chi-restraints excluded: chain P residue 137 VAL Chi-restraints excluded: chain P residue 203 VAL Chi-restraints excluded: chain P residue 211 ILE Chi-restraints excluded: chain P residue 258 ILE Chi-restraints excluded: chain P residue 314 VAL Chi-restraints excluded: chain U residue 28 ILE Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 88 THR Chi-restraints excluded: chain U residue 160 VAL Chi-restraints excluded: chain U residue 207 GLU Chi-restraints excluded: chain U residue 223 VAL Chi-restraints excluded: chain U residue 253 ILE Chi-restraints excluded: chain U residue 297 THR Chi-restraints excluded: chain U residue 319 MET Chi-restraints excluded: chain Z residue 30 VAL Chi-restraints excluded: chain Z residue 50 VAL Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 62 SER Chi-restraints excluded: chain Z residue 70 GLN Chi-restraints excluded: chain Z residue 81 ASP Chi-restraints excluded: chain Z residue 94 THR Chi-restraints excluded: chain Z residue 127 SER Chi-restraints excluded: chain Z residue 138 MET Chi-restraints excluded: chain M residue 28 ILE Chi-restraints excluded: chain M residue 140 HIS Chi-restraints excluded: chain M residue 160 VAL Chi-restraints excluded: chain M residue 171 ILE Chi-restraints excluded: chain M residue 202 ARG Chi-restraints excluded: chain M residue 226 LEU Chi-restraints excluded: chain M residue 320 THR Chi-restraints excluded: chain l residue 51 THR Chi-restraints excluded: chain l residue 62 ILE Chi-restraints excluded: chain l residue 79 ILE Chi-restraints excluded: chain l residue 91 SER Chi-restraints excluded: chain l residue 115 THR Chi-restraints excluded: chain l residue 139 LEU Chi-restraints excluded: chain o residue 64 LEU Chi-restraints excluded: chain o residue 71 MET Chi-restraints excluded: chain o residue 142 ILE Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 31 VAL Chi-restraints excluded: chain Q residue 34 ASP Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 141 GLU Chi-restraints excluded: chain Q residue 163 PHE Chi-restraints excluded: chain Q residue 258 ILE Chi-restraints excluded: chain Q residue 338 LYS Chi-restraints excluded: chain V residue 86 ILE Chi-restraints excluded: chain V residue 88 THR Chi-restraints excluded: chain V residue 102 CYS Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 145 ASN Chi-restraints excluded: chain V residue 151 VAL Chi-restraints excluded: chain V residue 160 VAL Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain V residue 253 ILE Chi-restraints excluded: chain V residue 279 ILE Chi-restraints excluded: chain V residue 284 GLU Chi-restraints excluded: chain V residue 297 THR Chi-restraints excluded: chain V residue 318 TYR Chi-restraints excluded: chain a residue 30 VAL Chi-restraints excluded: chain a residue 50 VAL Chi-restraints excluded: chain a residue 54 THR Chi-restraints excluded: chain a residue 62 SER Chi-restraints excluded: chain a residue 70 GLN Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 108 LYS Chi-restraints excluded: chain a residue 127 SER Chi-restraints excluded: chain a residue 138 MET Chi-restraints excluded: chain N residue 28 ILE Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 114 ILE Chi-restraints excluded: chain N residue 132 VAL Chi-restraints excluded: chain N residue 171 ILE Chi-restraints excluded: chain N residue 191 ILE Chi-restraints excluded: chain N residue 265 VAL Chi-restraints excluded: chain N residue 320 THR Chi-restraints excluded: chain J residue 51 THR Chi-restraints excluded: chain J residue 79 ILE Chi-restraints excluded: chain J residue 91 SER Chi-restraints excluded: chain J residue 112 ASP Chi-restraints excluded: chain J residue 115 THR Chi-restraints excluded: chain J residue 134 THR Chi-restraints excluded: chain H residue 34 MET Chi-restraints excluded: chain H residue 79 ILE Chi-restraints excluded: chain K residue 57 LYS Chi-restraints excluded: chain K residue 69 SER Chi-restraints excluded: chain K residue 70 ARG Chi-restraints excluded: chain K residue 77 GLU Chi-restraints excluded: chain K residue 142 ILE Chi-restraints excluded: chain D residue 17 THR Chi-restraints excluded: chain D residue 31 VAL Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 56 GLU Chi-restraints excluded: chain D residue 152 LEU Chi-restraints excluded: chain D residue 203 VAL Chi-restraints excluded: chain D residue 258 ILE Chi-restraints excluded: chain D residue 320 THR Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 88 THR Chi-restraints excluded: chain E residue 108 GLU Chi-restraints excluded: chain E residue 140 HIS Chi-restraints excluded: chain E residue 160 VAL Chi-restraints excluded: chain E residue 208 LEU Chi-restraints excluded: chain E residue 223 VAL Chi-restraints excluded: chain E residue 253 ILE Chi-restraints excluded: chain E residue 279 ILE Chi-restraints excluded: chain E residue 296 SER Chi-restraints excluded: chain E residue 297 THR Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 54 THR Chi-restraints excluded: chain G residue 70 GLN Chi-restraints excluded: chain G residue 127 SER Chi-restraints excluded: chain G residue 143 LEU Chi-restraints excluded: chain A residue 5 LEU Chi-restraints excluded: chain A residue 28 ILE Chi-restraints excluded: chain A residue 71 THR Chi-restraints excluded: chain A residue 77 VAL Chi-restraints excluded: chain A residue 160 VAL Chi-restraints excluded: chain A residue 170 LEU Chi-restraints excluded: chain A residue 202 ARG Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 236 MET Chi-restraints excluded: chain A residue 320 THR Chi-restraints excluded: chain m residue 51 THR Chi-restraints excluded: chain m residue 79 ILE Chi-restraints excluded: chain m residue 91 SER Chi-restraints excluded: chain m residue 115 THR Chi-restraints excluded: chain m residue 139 LEU Chi-restraints excluded: chain p residue 40 ASP Chi-restraints excluded: chain p residue 57 LYS Chi-restraints excluded: chain p residue 64 LEU Chi-restraints excluded: chain p residue 69 SER Chi-restraints excluded: chain p residue 71 MET Chi-restraints excluded: chain p residue 77 GLU Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 31 VAL Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 56 GLU Chi-restraints excluded: chain R residue 83 GLU Chi-restraints excluded: chain R residue 137 VAL Chi-restraints excluded: chain R residue 203 VAL Chi-restraints excluded: chain R residue 211 ILE Chi-restraints excluded: chain R residue 258 ILE Chi-restraints excluded: chain R residue 314 VAL Chi-restraints excluded: chain W residue 28 ILE Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 88 THR Chi-restraints excluded: chain W residue 145 ASN Chi-restraints excluded: chain W residue 160 VAL Chi-restraints excluded: chain W residue 223 VAL Chi-restraints excluded: chain W residue 253 ILE Chi-restraints excluded: chain W residue 297 THR Chi-restraints excluded: chain b residue 30 VAL Chi-restraints excluded: chain b residue 50 VAL Chi-restraints excluded: chain b residue 54 THR Chi-restraints excluded: chain b residue 62 SER Chi-restraints excluded: chain b residue 70 GLN Chi-restraints excluded: chain b residue 81 ASP Chi-restraints excluded: chain b residue 94 THR Chi-restraints excluded: chain b residue 127 SER Chi-restraints excluded: chain b residue 138 MET Chi-restraints excluded: chain O residue 77 VAL Chi-restraints excluded: chain O residue 132 VAL Chi-restraints excluded: chain O residue 171 ILE Chi-restraints excluded: chain O residue 202 ARG Chi-restraints excluded: chain O residue 226 LEU Chi-restraints excluded: chain O residue 320 THR Chi-restraints excluded: chain c residue 51 THR Chi-restraints excluded: chain c residue 62 ILE Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 91 SER Chi-restraints excluded: chain c residue 115 THR Chi-restraints excluded: chain c residue 139 LEU Chi-restraints excluded: chain e residue 40 ASP Chi-restraints excluded: chain e residue 64 LEU Chi-restraints excluded: chain e residue 142 ILE Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 31 VAL Chi-restraints excluded: chain S residue 34 ASP Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 141 GLU Chi-restraints excluded: chain S residue 163 PHE Chi-restraints excluded: chain S residue 258 ILE Chi-restraints excluded: chain S residue 338 LYS Chi-restraints excluded: chain S residue 352 ILE Chi-restraints excluded: chain T residue 86 ILE Chi-restraints excluded: chain T residue 88 THR Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 151 VAL Chi-restraints excluded: chain T residue 160 VAL Chi-restraints excluded: chain T residue 223 VAL Chi-restraints excluded: chain T residue 253 ILE Chi-restraints excluded: chain T residue 284 GLU Chi-restraints excluded: chain T residue 297 THR Chi-restraints excluded: chain X residue 30 VAL Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 54 THR Chi-restraints excluded: chain X residue 62 SER Chi-restraints excluded: chain X residue 70 GLN Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain X residue 108 LYS Chi-restraints excluded: chain X residue 127 SER Chi-restraints excluded: chain X residue 138 MET Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 77 VAL Chi-restraints excluded: chain L residue 114 ILE Chi-restraints excluded: chain L residue 132 VAL Chi-restraints excluded: chain L residue 171 ILE Chi-restraints excluded: chain L residue 191 ILE Chi-restraints excluded: chain L residue 194 MET Chi-restraints excluded: chain L residue 265 VAL Chi-restraints excluded: chain L residue 320 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 604 optimal weight: 7.9990 chunk 811 optimal weight: 7.9990 chunk 233 optimal weight: 8.9990 chunk 702 optimal weight: 6.9990 chunk 112 optimal weight: 0.9990 chunk 211 optimal weight: 7.9990 chunk 762 optimal weight: 9.9990 chunk 319 optimal weight: 0.0980 chunk 783 optimal weight: 20.0000 chunk 96 optimal weight: 2.9990 chunk 140 optimal weight: 20.0000 overall best weight: 3.8188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 99 ASN ** A 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3621 r_free = 0.3621 target = 0.115354 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 84)----------------| | r_work = 0.3265 r_free = 0.3265 target = 0.093544 restraints weight = 153878.219| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3240 r_free = 0.3240 target = 0.092437 restraints weight = 304397.057| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3247 r_free = 0.3247 target = 0.092873 restraints weight = 296791.650| |-----------------------------------------------------------------------------| r_work (final): 0.3229 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7617 moved from start: 0.3875 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 77418 Z= 0.211 Angle : 0.534 12.368 104268 Z= 0.284 Chirality : 0.044 0.185 12342 Planarity : 0.004 0.058 13056 Dihedral : 4.528 21.927 10254 Min Nonbonded Distance : 2.466 Molprobity Statistics. All-atom Clashscore : 7.21 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.33 % Favored : 95.66 % Rotamer: Outliers : 3.39 % Allowed : 20.77 % Favored : 75.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.82 (0.08), residues: 9648 helix: 1.43 (0.10), residues: 2526 sheet: -0.66 (0.11), residues: 2076 loop : -1.56 (0.08), residues: 5046 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP T 117 HIS 0.003 0.001 HIS l 66 PHE 0.030 0.001 PHE W 146 TYR 0.019 0.001 TYR O 60 ARG 0.003 0.000 ARG P 166 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 16313.59 seconds wall clock time: 284 minutes 28.97 seconds (17068.97 seconds total)