Starting phenix.real_space_refine on Thu Mar 21 11:56:54 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5wvk_6694/03_2024/5wvk_6694.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5wvk_6694/03_2024/5wvk_6694.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5wvk_6694/03_2024/5wvk_6694.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5wvk_6694/03_2024/5wvk_6694.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5wvk_6694/03_2024/5wvk_6694.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5wvk_6694/03_2024/5wvk_6694.pdb" } resolution = 4.2 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= 0.008 sd= 0.082 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 388 5.16 5 C 66663 2.51 5 N 17838 2.21 5 O 20372 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "3 PHE 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 228": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 47": "NH1" <-> "NH2" Residue "D TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 132": "NH1" <-> "NH2" Residue "F ARG 3": "NH1" <-> "NH2" Residue "j PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 574": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 105261 Number of models: 1 Model: "" Number of chains: 47 Chain: "1" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 196, 1512 Classifications: {'peptide': 196} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 191} Chain: "2" Number of atoms: 1692 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1692 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 6, 'TRANS': 216} Chain: "3" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1581 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 196} Chain: "4" Number of atoms: 1585 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1585 Classifications: {'peptide': 198} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 190} Chain: "5" Number of atoms: 1644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 212, 1644 Classifications: {'peptide': 212} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 209} Chain: "6" Number of atoms: 1757 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1757 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain: "7" Number of atoms: 1824 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1824 Classifications: {'peptide': 233} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 224} Chain: "b" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 196, 1512 Classifications: {'peptide': 196} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 191} Chain: "i" Number of atoms: 1692 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1692 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 6, 'TRANS': 216} Chain: "h" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1581 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 196} Chain: "g" Number of atoms: 1585 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1585 Classifications: {'peptide': 198} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 190} Chain: "f" Number of atoms: 1644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 212, 1644 Classifications: {'peptide': 212} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 209} Chain: "e" Number of atoms: 1757 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1757 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain: "a" Number of atoms: 1824 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1824 Classifications: {'peptide': 233} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 224} Chain: "A" Number of atoms: 1921 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1921 Classifications: {'peptide': 243} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 232} Chain: "B" Number of atoms: 1915 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1915 Classifications: {'peptide': 250} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 237} Chain: "C" Number of atoms: 1904 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1904 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 5, 'TRANS': 238} Chain: "D" Number of atoms: 1890 Number of conformers: 1 Conformer: "" Number of residues, atoms: 241, 1890 Classifications: {'peptide': 241} Link IDs: {'PTRANS': 10, 'TRANS': 230} Chain: "E" Number of atoms: 1861 Number of conformers: 1 Conformer: "" Number of residues, atoms: 242, 1861 Classifications: {'peptide': 242} Link IDs: {'PTRANS': 4, 'TRANS': 237} Chain: "F" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 226} Chain: "G" Number of atoms: 1896 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1896 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 9, 'TRANS': 234} Chain: "c" Number of atoms: 1921 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1921 Classifications: {'peptide': 243} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 232} Chain: "j" Number of atoms: 1915 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1915 Classifications: {'peptide': 250} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 237} Chain: "d" Number of atoms: 1904 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1904 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 5, 'TRANS': 238} Chain: "n" Number of atoms: 1890 Number of conformers: 1 Conformer: "" Number of residues, atoms: 241, 1890 Classifications: {'peptide': 241} Link IDs: {'PTRANS': 10, 'TRANS': 230} Chain: "m" Number of atoms: 1861 Number of conformers: 1 Conformer: "" Number of residues, atoms: 242, 1861 Classifications: {'peptide': 242} Link IDs: {'PTRANS': 4, 'TRANS': 237} Chain: "l" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 226} Chain: "k" Number of atoms: 1896 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1896 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 9, 'TRANS': 234} Chain: "H" Number of atoms: 2792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 359, 2792 Classifications: {'peptide': 359} Link IDs: {'PTRANS': 19, 'TRANS': 339} Chain breaks: 2 Chain: "I" Number of atoms: 2822 Number of conformers: 1 Conformer: "" Number of residues, atoms: 362, 2822 Classifications: {'peptide': 362} Link IDs: {'PTRANS': 17, 'TRANS': 344} Chain: "J" Number of atoms: 2928 Number of conformers: 1 Conformer: "" Number of residues, atoms: 373, 2928 Classifications: {'peptide': 373} Link IDs: {'PTRANS': 15, 'TRANS': 357} Chain: "K" Number of atoms: 3019 Number of conformers: 1 Conformer: "" Number of residues, atoms: 381, 3019 Classifications: {'peptide': 381} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 363} Chain: "L" Number of atoms: 2853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 361, 2853 Classifications: {'peptide': 361} Link IDs: {'PTRANS': 17, 'TRANS': 343} Chain: "M" Number of atoms: 2866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 367, 2866 Classifications: {'peptide': 367} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 15, 'TRANS': 351} Chain breaks: 1 Chain: "N" Number of atoms: 6562 Number of conformers: 1 Conformer: "" Number of residues, atoms: 849, 6562 Classifications: {'peptide': 849} Link IDs: {'PTRANS': 23, 'TRANS': 825} Chain breaks: 2 Chain: "O" Number of atoms: 3182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 387, 3182 Classifications: {'peptide': 387} Link IDs: {'PTRANS': 9, 'TRANS': 377} Chain: "P" Number of atoms: 3545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3545 Classifications: {'peptide': 432} Link IDs: {'PTRANS': 8, 'TRANS': 423} Chain: "Q" Number of atoms: 3471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3471 Classifications: {'peptide': 431} Link IDs: {'PTRANS': 7, 'TRANS': 423} Chain: "R" Number of atoms: 3218 Number of conformers: 1 Conformer: "" Number of residues, atoms: 400, 3218 Classifications: {'peptide': 400} Link IDs: {'PTRANS': 6, 'TRANS': 393} Chain: "S" Number of atoms: 2893 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2893 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "T" Number of atoms: 2235 Number of conformers: 1 Conformer: "" Number of residues, atoms: 272, 2235 Classifications: {'peptide': 272} Link IDs: {'PTRANS': 8, 'TRANS': 263} Chain: "U" Number of atoms: 2061 Number of conformers: 1 Conformer: "" Number of residues, atoms: 255, 2061 Classifications: {'peptide': 255} Link IDs: {'PTRANS': 6, 'TRANS': 248} Chain breaks: 4 Chain: "V" Number of atoms: 2236 Number of conformers: 1 Conformer: "" Number of residues, atoms: 284, 2236 Classifications: {'peptide': 284} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 277} Chain: "W" Number of atoms: 1534 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1534 Classifications: {'peptide': 197} Link IDs: {'PTRANS': 8, 'TRANS': 188} Chain: "X" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1032 Classifications: {'peptide': 127} Link IDs: {'PTRANS': 9, 'TRANS': 117} Chain: "Y" Number of atoms: 168 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 168 Classifications: {'peptide': 19} Modifications used: {'COO': 1} Link IDs: {'TRANS': 18} Chain: "Z" Number of atoms: 6290 Number of conformers: 1 Conformer: "" Number of residues, atoms: 813, 6290 Classifications: {'peptide': 813} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 27, 'TRANS': 785} Chain breaks: 2 Time building chain proxies: 39.91, per 1000 atoms: 0.38 Number of scatterers: 105261 At special positions: 0 Unit cell: (212.198, 345.316, 183.202, 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 388 16.00 O 20372 8.00 N 17838 7.00 C 66663 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 31.27 Conformation dependent library (CDL) restraints added in 14.7 seconds 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25008 Finding SS restraints... Secondary structure from input PDB file: 527 helices and 96 sheets defined 48.4% alpha, 11.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.65 Creating SS restraints... Processing helix chain '1' and resid 67 through 89 Processing helix chain '1' and resid 93 through 108 removed outlier: 3.514A pdb=" N SER 1 99 " --> pdb=" O GLU 1 95 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N VAL 1 100 " --> pdb=" O THR 1 96 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N PHE 1 101 " --> pdb=" O ALA 1 97 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LYS 1 102 " --> pdb=" O ALA 1 98 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLU 1 107 " --> pdb=" O GLU 1 103 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ASN 1 108 " --> pdb=" O LEU 1 104 " (cutoff:3.500A) Processing helix chain '1' and resid 148 through 152 removed outlier: 3.874A pdb=" N PHE 1 152 " --> pdb=" O GLY 1 149 " (cutoff:3.500A) Processing helix chain '1' and resid 153 through 160 removed outlier: 3.797A pdb=" N CYS 1 157 " --> pdb=" O ILE 1 153 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ASP 1 158 " --> pdb=" O TYR 1 154 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LYS 1 159 " --> pdb=" O GLY 1 155 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ASN 1 160 " --> pdb=" O TYR 1 156 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 153 through 160' Processing helix chain '1' and resid 166 through 184 removed outlier: 3.548A pdb=" N GLN 1 180 " --> pdb=" O HIS 1 176 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA 1 181 " --> pdb=" O SER 1 177 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ILE 1 182 " --> pdb=" O LEU 1 178 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LYS 1 183 " --> pdb=" O SER 1 179 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N TRP 1 184 " --> pdb=" O GLN 1 180 " (cutoff:3.500A) Processing helix chain '1' and resid 208 through 213 removed outlier: 3.731A pdb=" N TYR 1 212 " --> pdb=" O TYR 1 208 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLU 1 213 " --> pdb=" O PRO 1 209 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 208 through 213' Processing helix chain '2' and resid 79 through 99 removed outlier: 3.585A pdb=" N ALA 2 83 " --> pdb=" O ALA 2 79 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N THR 2 85 " --> pdb=" O THR 2 81 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ASN 2 91 " --> pdb=" O LEU 2 87 " (cutoff:3.500A) Processing helix chain '2' and resid 106 through 119 removed outlier: 4.616A pdb=" N GLN 2 110 " --> pdb=" O VAL 2 106 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N MET 2 111 " --> pdb=" O SER 2 107 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU 2 112 " --> pdb=" O ALA 2 108 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU 2 116 " --> pdb=" O LEU 2 112 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N TYR 2 119 " --> pdb=" O HIS 2 115 " (cutoff:3.500A) Processing helix chain '2' and resid 159 through 168 removed outlier: 3.901A pdb=" N ALA 2 165 " --> pdb=" O LEU 2 161 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N VAL 2 166 " --> pdb=" O ALA 2 162 " (cutoff:3.500A) Processing helix chain '2' and resid 176 through 195 removed outlier: 3.518A pdb=" N LYS 2 182 " --> pdb=" O GLU 2 178 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY 2 191 " --> pdb=" O ALA 2 187 " (cutoff:3.500A) Processing helix chain '3' and resid 3 through 9 removed outlier: 3.606A pdb=" N ILE 3 7 " --> pdb=" O ASP 3 3 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ASN 3 8 " --> pdb=" O PRO 3 4 " (cutoff:3.500A) Processing helix chain '3' and resid 57 through 79 removed outlier: 4.016A pdb=" N THR 3 61 " --> pdb=" O ALA 3 57 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR 3 62 " --> pdb=" O THR 3 58 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LYS 3 70 " --> pdb=" O MET 3 66 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU 3 73 " --> pdb=" O TYR 3 69 " (cutoff:3.500A) Processing helix chain '3' and resid 83 through 96 removed outlier: 3.711A pdb=" N GLN 3 89 " --> pdb=" O GLU 3 85 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N SER 3 94 " --> pdb=" O LEU 3 90 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LEU 3 95 " --> pdb=" O VAL 3 91 " (cutoff:3.500A) Processing helix chain '3' and resid 140 through 144 removed outlier: 3.551A pdb=" N SER 3 143 " --> pdb=" O GLY 3 140 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N ASP 3 144 " --> pdb=" O THR 3 141 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 140 through 144' Processing helix chain '3' and resid 145 through 153 removed outlier: 4.451A pdb=" N MET 3 149 " --> pdb=" O GLN 3 145 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLU 3 151 " --> pdb=" O PHE 3 147 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N SER 3 152 " --> pdb=" O GLY 3 148 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N LEU 3 153 " --> pdb=" O MET 3 149 " (cutoff:3.500A) Processing helix chain '3' and resid 159 through 170 Processing helix chain '3' and resid 171 through 178 removed outlier: 3.911A pdb=" N ARG 3 177 " --> pdb=" O ASN 3 173 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ASP 3 178 " --> pdb=" O ALA 3 174 " (cutoff:3.500A) Processing helix chain '4' and resid 49 through 72 removed outlier: 3.978A pdb=" N VAL 4 54 " --> pdb=" O ALA 4 50 " (cutoff:3.500A) removed outlier: 5.583A pdb=" N GLN 4 55 " --> pdb=" O GLY 4 51 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLU 4 58 " --> pdb=" O VAL 4 54 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ASN 4 63 " --> pdb=" O TYR 4 59 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLN 4 65 " --> pdb=" O GLN 4 61 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N LEU 4 66 " --> pdb=" O ALA 4 62 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ILE 4 69 " --> pdb=" O GLN 4 65 " (cutoff:3.500A) Processing helix chain '4' and resid 76 through 91 removed outlier: 3.537A pdb=" N SER 4 82 " --> pdb=" O GLN 4 78 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N SER 4 91 " --> pdb=" O GLU 4 87 " (cutoff:3.500A) Processing helix chain '4' and resid 136 through 145 removed outlier: 3.730A pdb=" N THR 4 140 " --> pdb=" O SER 4 136 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N SER 4 142 " --> pdb=" O PHE 4 138 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N LEU 4 143 " --> pdb=" O TYR 4 139 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LEU 4 144 " --> pdb=" O THR 4 140 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ASP 4 145 " --> pdb=" O PHE 4 141 " (cutoff:3.500A) Processing helix chain '4' and resid 153 through 171 removed outlier: 3.811A pdb=" N ASP 4 159 " --> pdb=" O GLU 4 155 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU 4 160 " --> pdb=" O GLU 4 156 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N CYS 4 164 " --> pdb=" O LEU 4 160 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLN 4 166 " --> pdb=" O LYS 4 162 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLU 4 167 " --> pdb=" O LEU 4 163 " (cutoff:3.500A) Processing helix chain '5' and resid 124 through 146 removed outlier: 3.907A pdb=" N PHE 5 129 " --> pdb=" O ALA 5 125 " (cutoff:3.500A) removed outlier: 4.801A pdb=" N TRP 5 130 " --> pdb=" O ASP 5 126 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N SER 5 136 " --> pdb=" O THR 5 132 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU 5 140 " --> pdb=" O SER 5 136 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N HIS 5 141 " --> pdb=" O GLN 5 137 " (cutoff:3.500A) Processing helix chain '5' and resid 150 through 165 removed outlier: 3.662A pdb=" N LYS 5 156 " --> pdb=" O ALA 5 152 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LEU 5 158 " --> pdb=" O ALA 5 154 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N SER 5 159 " --> pdb=" O SER 5 155 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LEU 5 161 " --> pdb=" O ILE 5 157 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N VAL 5 162 " --> pdb=" O LEU 5 158 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLN 5 164 " --> pdb=" O ASN 5 160 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N TYR 5 165 " --> pdb=" O LEU 5 161 " (cutoff:3.500A) Processing helix chain '5' and resid 207 through 218 removed outlier: 3.697A pdb=" N ALA 5 211 " --> pdb=" O GLY 5 207 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N TYR 5 212 " --> pdb=" O GLN 5 208 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N GLY 5 213 " --> pdb=" O THR 5 209 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N VAL 5 214 " --> pdb=" O PHE 5 210 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU 5 215 " --> pdb=" O ALA 5 211 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N ASN 5 218 " --> pdb=" O VAL 5 214 " (cutoff:3.500A) Processing helix chain '5' and resid 224 through 241 removed outlier: 3.555A pdb=" N ILE 5 236 " --> pdb=" O GLY 5 232 " (cutoff:3.500A) Processing helix chain '5' and resid 268 through 277 removed outlier: 4.336A pdb=" N TRP 5 273 " --> pdb=" O GLY 5 269 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LYS 5 274 " --> pdb=" O GLU 5 270 " (cutoff:3.500A) Processing helix chain '6' and resid 76 through 98 removed outlier: 3.532A pdb=" N ASN 6 89 " --> pdb=" O LYS 6 85 " (cutoff:3.500A) Processing helix chain '6' and resid 104 through 118 removed outlier: 3.761A pdb=" N ARG 6 110 " --> pdb=" O ASN 6 106 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ASN 6 111 " --> pdb=" O SER 6 107 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ILE 6 112 " --> pdb=" O ALA 6 108 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLN 6 113 " --> pdb=" O ALA 6 109 " (cutoff:3.500A) Processing helix chain '6' and resid 161 through 164 Processing helix chain '6' and resid 165 through 173 removed outlier: 4.406A pdb=" N ASN 6 171 " --> pdb=" O PRO 6 167 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N GLN 6 172 " --> pdb=" O PHE 6 168 " (cutoff:3.500A) Processing helix chain '6' and resid 195 through 214 removed outlier: 4.386A pdb=" N GLU 6 212 " --> pdb=" O THR 6 208 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ARG 6 213 " --> pdb=" O SER 6 209 " (cutoff:3.500A) Processing helix chain '7' and resid 92 through 108 Processing helix chain '7' and resid 121 through 139 removed outlier: 3.536A pdb=" N VAL 7 132 " --> pdb=" O TYR 7 128 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG 7 137 " --> pdb=" O MET 7 133 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER 7 138 " --> pdb=" O TYR 7 134 " (cutoff:3.500A) Processing helix chain '7' and resid 177 through 182 Processing helix chain '7' and resid 183 through 192 removed outlier: 3.624A pdb=" N LEU 7 187 " --> pdb=" O MET 7 183 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LYS 7 190 " --> pdb=" O PRO 7 186 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N VAL 7 191 " --> pdb=" O LEU 7 187 " (cutoff:3.500A) Processing helix chain '7' and resid 196 through 201 removed outlier: 3.919A pdb=" N LYS 7 200 " --> pdb=" O SER 7 196 " (cutoff:3.500A) Processing helix chain '7' and resid 202 through 221 removed outlier: 3.667A pdb=" N ILE 7 210 " --> pdb=" O ALA 7 206 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG 7 215 " --> pdb=" O VAL 7 211 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N TYR 7 219 " --> pdb=" O ARG 7 215 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ARG 7 220 " --> pdb=" O VAL 7 216 " (cutoff:3.500A) Processing helix chain '7' and resid 252 through 256 Processing helix chain 'b' and resid 68 through 89 Processing helix chain 'b' and resid 93 through 99 removed outlier: 3.800A pdb=" N SER b 99 " --> pdb=" O GLU b 95 " (cutoff:3.500A) Processing helix chain 'b' and resid 99 through 105 removed outlier: 3.744A pdb=" N LEU b 104 " --> pdb=" O VAL b 100 " (cutoff:3.500A) Processing helix chain 'b' and resid 148 through 152 removed outlier: 3.574A pdb=" N THR b 151 " --> pdb=" O SER b 148 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N PHE b 152 " --> pdb=" O GLY b 149 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 148 through 152' Processing helix chain 'b' and resid 153 through 161 removed outlier: 4.095A pdb=" N CYS b 157 " --> pdb=" O ILE b 153 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N ASP b 158 " --> pdb=" O TYR b 154 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N LYS b 159 " --> pdb=" O GLY b 155 " (cutoff:3.500A) Processing helix chain 'b' and resid 166 through 184 removed outlier: 3.968A pdb=" N GLN b 180 " --> pdb=" O HIS b 176 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ALA b 181 " --> pdb=" O SER b 177 " (cutoff:3.500A) Processing helix chain 'b' and resid 208 through 213 removed outlier: 3.944A pdb=" N TYR b 212 " --> pdb=" O TYR b 208 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU b 213 " --> pdb=" O PRO b 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 208 through 213' Processing helix chain 'i' and resid 79 through 100 removed outlier: 3.507A pdb=" N VAL i 84 " --> pdb=" O ASP i 80 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N THR i 85 " --> pdb=" O THR i 81 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N ASN i 91 " --> pdb=" O LEU i 87 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLU i 93 " --> pdb=" O GLY i 89 " (cutoff:3.500A) Processing helix chain 'i' and resid 104 through 118 removed outlier: 3.778A pdb=" N ALA i 108 " --> pdb=" O ARG i 104 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N GLN i 110 " --> pdb=" O VAL i 106 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N MET i 111 " --> pdb=" O SER i 107 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LEU i 112 " --> pdb=" O ALA i 108 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS i 118 " --> pdb=" O GLN i 114 " (cutoff:3.500A) Processing helix chain 'i' and resid 159 through 168 removed outlier: 3.808A pdb=" N ALA i 165 " --> pdb=" O LEU i 161 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N VAL i 166 " --> pdb=" O ALA i 162 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LEU i 167 " --> pdb=" O ALA i 163 " (cutoff:3.500A) Processing helix chain 'i' and resid 176 through 193 Processing helix chain 'h' and resid 3 through 9 removed outlier: 4.078A pdb=" N ASN h 8 " --> pdb=" O PRO h 4 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLY h 9 " --> pdb=" O SER h 5 " (cutoff:3.500A) Processing helix chain 'h' and resid 57 through 79 removed outlier: 3.863A pdb=" N THR h 61 " --> pdb=" O ALA h 57 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LYS h 70 " --> pdb=" O MET h 66 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU h 73 " --> pdb=" O TYR h 69 " (cutoff:3.500A) Processing helix chain 'h' and resid 83 through 96 removed outlier: 4.092A pdb=" N GLN h 89 " --> pdb=" O GLU h 85 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N SER h 92 " --> pdb=" O THR h 88 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N SER h 94 " --> pdb=" O LEU h 90 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N LEU h 95 " --> pdb=" O VAL h 91 " (cutoff:3.500A) Processing helix chain 'h' and resid 142 through 150 removed outlier: 3.610A pdb=" N PHE h 147 " --> pdb=" O SER h 143 " (cutoff:3.500A) removed outlier: 5.246A pdb=" N GLY h 148 " --> pdb=" O ASP h 144 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N MET h 149 " --> pdb=" O GLN h 145 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N CYS h 150 " --> pdb=" O LEU h 146 " (cutoff:3.500A) Processing helix chain 'h' and resid 159 through 176 removed outlier: 4.088A pdb=" N ASN h 173 " --> pdb=" O GLN h 169 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALA h 174 " --> pdb=" O ALA h 170 " (cutoff:3.500A) Processing helix chain 'g' and resid 49 through 72 removed outlier: 3.797A pdb=" N VAL g 54 " --> pdb=" O ALA g 50 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N GLN g 55 " --> pdb=" O GLY g 51 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N GLU g 58 " --> pdb=" O VAL g 54 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLN g 61 " --> pdb=" O ALA g 57 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA g 62 " --> pdb=" O GLU g 58 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ASN g 63 " --> pdb=" O TYR g 59 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N LEU g 66 " --> pdb=" O ALA g 62 " (cutoff:3.500A) Processing helix chain 'g' and resid 76 through 90 removed outlier: 3.673A pdb=" N LYS g 90 " --> pdb=" O GLN g 86 " (cutoff:3.500A) Processing helix chain 'g' and resid 139 through 145 removed outlier: 4.484A pdb=" N LEU g 143 " --> pdb=" O TYR g 139 " (cutoff:3.500A) Processing helix chain 'g' and resid 153 through 169 removed outlier: 3.748A pdb=" N ASP g 159 " --> pdb=" O GLU g 155 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LEU g 163 " --> pdb=" O ASP g 159 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N CYS g 164 " --> pdb=" O LEU g 160 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLN g 166 " --> pdb=" O LYS g 162 " (cutoff:3.500A) Processing helix chain 'f' and resid 124 through 127 Processing helix chain 'f' and resid 128 through 146 removed outlier: 3.629A pdb=" N GLN f 137 " --> pdb=" O TRP f 133 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG f 139 " --> pdb=" O GLY f 135 " (cutoff:3.500A) Processing helix chain 'f' and resid 150 through 165 removed outlier: 3.869A pdb=" N LYS f 156 " --> pdb=" O ALA f 152 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N ILE f 157 " --> pdb=" O ALA f 153 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N LEU f 158 " --> pdb=" O ALA f 154 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N SER f 159 " --> pdb=" O SER f 155 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL f 162 " --> pdb=" O LEU f 158 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N GLN f 164 " --> pdb=" O ASN f 160 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N TYR f 165 " --> pdb=" O LEU f 161 " (cutoff:3.500A) Processing helix chain 'f' and resid 207 through 210 Processing helix chain 'f' and resid 211 through 219 removed outlier: 3.771A pdb=" N LEU f 215 " --> pdb=" O ALA f 211 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N SER f 217 " --> pdb=" O GLY f 213 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN f 218 " --> pdb=" O VAL f 214 " (cutoff:3.500A) Processing helix chain 'f' and resid 224 through 241 Processing helix chain 'f' and resid 267 through 277 removed outlier: 4.306A pdb=" N TRP f 273 " --> pdb=" O GLY f 269 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LYS f 274 " --> pdb=" O GLU f 270 " (cutoff:3.500A) Processing helix chain 'e' and resid 76 through 98 removed outlier: 3.502A pdb=" N PHE e 96 " --> pdb=" O LYS e 92 " (cutoff:3.500A) Processing helix chain 'e' and resid 104 through 117 removed outlier: 3.683A pdb=" N ARG e 110 " --> pdb=" O ASN e 106 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASN e 111 " --> pdb=" O SER e 107 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N LEU e 115 " --> pdb=" O ASN e 111 " (cutoff:3.500A) Processing helix chain 'e' and resid 159 through 164 removed outlier: 4.192A pdb=" N SER e 163 " --> pdb=" O ALA e 160 " (cutoff:3.500A) Processing helix chain 'e' and resid 165 through 173 removed outlier: 3.577A pdb=" N ASN e 171 " --> pdb=" O PRO e 167 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N GLN e 172 " --> pdb=" O PHE e 168 " (cutoff:3.500A) Processing helix chain 'e' and resid 195 through 212 removed outlier: 3.605A pdb=" N LEU e 202 " --> pdb=" O GLU e 198 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N GLU e 212 " --> pdb=" O THR e 208 " (cutoff:3.500A) Processing helix chain 'a' and resid 89 through 109 removed outlier: 3.517A pdb=" N HIS a 95 " --> pdb=" O SER a 91 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N TYR a 109 " --> pdb=" O THR a 105 " (cutoff:3.500A) Processing helix chain 'a' and resid 111 through 115 removed outlier: 4.332A pdb=" N ASP a 115 " --> pdb=" O PRO a 112 " (cutoff:3.500A) Processing helix chain 'a' and resid 121 through 138 removed outlier: 3.553A pdb=" N SER a 138 " --> pdb=" O TYR a 134 " (cutoff:3.500A) Processing helix chain 'a' and resid 177 through 182 removed outlier: 3.693A pdb=" N HIS a 182 " --> pdb=" O PHE a 179 " (cutoff:3.500A) Processing helix chain 'a' and resid 184 through 192 removed outlier: 4.245A pdb=" N VAL a 191 " --> pdb=" O LEU a 187 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N VAL a 192 " --> pdb=" O LEU a 188 " (cutoff:3.500A) Processing helix chain 'a' and resid 194 through 198 Processing helix chain 'a' and resid 202 through 221 removed outlier: 3.502A pdb=" N ARG a 215 " --> pdb=" O VAL a 211 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL a 216 " --> pdb=" O ASN a 212 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N TYR a 219 " --> pdb=" O ARG a 215 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ARG a 220 " --> pdb=" O VAL a 216 " (cutoff:3.500A) Processing helix chain 'a' and resid 252 through 256 removed outlier: 3.531A pdb=" N ALA a 255 " --> pdb=" O TRP a 252 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS a 256 " --> pdb=" O ASP a 253 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 252 through 256' Processing helix chain 'A' and resid 25 through 34 removed outlier: 3.807A pdb=" N ALA A 31 " --> pdb=" O GLN A 27 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N PHE A 32 " --> pdb=" O VAL A 28 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N LYS A 33 " --> pdb=" O GLU A 29 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA A 34 " --> pdb=" O TYR A 30 " (cutoff:3.500A) Processing helix chain 'A' and resid 35 through 37 No H-bonds generated for 'chain 'A' and resid 35 through 37' Processing helix chain 'A' and resid 86 through 108 removed outlier: 3.708A pdb=" N ALA A 93 " --> pdb=" O ASP A 89 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ARG A 96 " --> pdb=" O ASN A 92 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ARG A 105 " --> pdb=" O ALA A 101 " (cutoff:3.500A) Processing helix chain 'A' and resid 113 through 131 removed outlier: 3.936A pdb=" N LEU A 117 " --> pdb=" O PRO A 113 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA A 118 " --> pdb=" O CYS A 114 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LEU A 124 " --> pdb=" O ARG A 120 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N TYR A 128 " --> pdb=" O LEU A 124 " (cutoff:3.500A) Processing helix chain 'A' and resid 174 through 190 removed outlier: 3.517A pdb=" N ASN A 184 " --> pdb=" O THR A 180 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N HIS A 185 " --> pdb=" O ASN A 181 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N PHE A 186 " --> pdb=" O LEU A 182 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N LYS A 188 " --> pdb=" O ASN A 184 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N SER A 189 " --> pdb=" O HIS A 185 " (cutoff:3.500A) Processing helix chain 'A' and resid 199 through 215 removed outlier: 3.743A pdb=" N VAL A 203 " --> pdb=" O TRP A 199 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLU A 204 " --> pdb=" O GLU A 200 " (cutoff:3.500A) Processing helix chain 'A' and resid 237 through 250 removed outlier: 3.685A pdb=" N GLU A 250 " --> pdb=" O VAL A 246 " (cutoff:3.500A) Processing helix chain 'B' and resid 18 through 30 removed outlier: 4.040A pdb=" N THR B 26 " --> pdb=" O ASP B 22 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ALA B 27 " --> pdb=" O TYR B 23 " (cutoff:3.500A) Processing helix chain 'B' and resid 78 through 93 removed outlier: 3.696A pdb=" N LEU B 85 " --> pdb=" O ASP B 81 " (cutoff:3.500A) Processing helix chain 'B' and resid 106 through 124 removed outlier: 3.573A pdb=" N SER B 112 " --> pdb=" O LYS B 108 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLU B 113 " --> pdb=" O LEU B 109 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLN B 119 " --> pdb=" O ALA B 115 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ALA B 121 " --> pdb=" O ILE B 117 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N THR B 122 " --> pdb=" O MET B 118 " (cutoff:3.500A) Processing helix chain 'B' and resid 167 through 176 removed outlier: 4.508A pdb=" N THR B 173 " --> pdb=" O VAL B 169 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N PHE B 174 " --> pdb=" O ALA B 170 " (cutoff:3.500A) Processing helix chain 'B' and resid 186 through 198 removed outlier: 3.509A pdb=" N HIS B 190 " --> pdb=" O GLU B 186 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ILE B 191 " --> pdb=" O ASP B 187 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N GLU B 198 " --> pdb=" O LEU B 194 " (cutoff:3.500A) Processing helix chain 'B' and resid 239 through 246 removed outlier: 3.529A pdb=" N ILE B 243 " --> pdb=" O THR B 239 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASN B 244 " --> pdb=" O SER B 240 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ARG B 246 " --> pdb=" O GLU B 242 " (cutoff:3.500A) Processing helix chain 'C' and resid 19 through 31 removed outlier: 3.621A pdb=" N GLU C 27 " --> pdb=" O GLU C 23 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N SER C 28 " --> pdb=" O TYR C 24 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ILE C 29 " --> pdb=" O ALA C 25 " (cutoff:3.500A) Processing helix chain 'C' and resid 80 through 102 removed outlier: 3.863A pdb=" N ALA C 84 " --> pdb=" O LEU C 80 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N ILE C 86 " --> pdb=" O ALA C 82 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N LEU C 87 " --> pdb=" O ASP C 83 " (cutoff:3.500A) Processing helix chain 'C' and resid 107 through 125 removed outlier: 4.283A pdb=" N LEU C 111 " --> pdb=" O PRO C 107 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ILE C 118 " --> pdb=" O ARG C 114 " (cutoff:3.500A) Processing helix chain 'C' and resid 168 through 179 removed outlier: 3.999A pdb=" N LEU C 175 " --> pdb=" O ALA C 171 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ASP C 179 " --> pdb=" O LEU C 175 " (cutoff:3.500A) Processing helix chain 'C' and resid 185 through 200 removed outlier: 4.147A pdb=" N GLU C 191 " --> pdb=" O ASP C 187 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N LEU C 192 " --> pdb=" O ASP C 188 " (cutoff:3.500A) Processing helix chain 'C' and resid 231 through 242 removed outlier: 3.656A pdb=" N ASP C 237 " --> pdb=" O GLN C 233 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU C 239 " --> pdb=" O ILE C 235 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N VAL C 240 " --> pdb=" O LYS C 236 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N THR C 242 " --> pdb=" O ILE C 238 " (cutoff:3.500A) Processing helix chain 'D' and resid 17 through 29 removed outlier: 3.590A pdb=" N GLU D 25 " --> pdb=" O GLU D 21 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ALA D 26 " --> pdb=" O TYR D 22 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N VAL D 27 " --> pdb=" O ALA D 23 " (cutoff:3.500A) Processing helix chain 'D' and resid 78 through 100 removed outlier: 3.504A pdb=" N ILE D 84 " --> pdb=" O ALA D 80 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU D 85 " --> pdb=" O ASP D 81 " (cutoff:3.500A) Processing helix chain 'D' and resid 105 through 123 Processing helix chain 'D' and resid 167 through 178 removed outlier: 4.113A pdb=" N GLU D 173 " --> pdb=" O LYS D 169 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N PHE D 174 " --> pdb=" O THR D 170 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU D 175 " --> pdb=" O VAL D 171 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU D 176 " --> pdb=" O ARG D 172 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N LYS D 177 " --> pdb=" O GLU D 173 " (cutoff:3.500A) Processing helix chain 'D' and resid 187 through 200 removed outlier: 3.625A pdb=" N VAL D 192 " --> pdb=" O VAL D 188 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N SER D 198 " --> pdb=" O LEU D 194 " (cutoff:3.500A) Processing helix chain 'D' and resid 225 through 241 removed outlier: 3.929A pdb=" N TYR D 232 " --> pdb=" O GLU D 228 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLN D 241 " --> pdb=" O GLU D 237 " (cutoff:3.500A) Processing helix chain 'E' and resid 21 through 28 Processing helix chain 'E' and resid 28 through 33 removed outlier: 3.654A pdb=" N LYS E 32 " --> pdb=" O LEU E 28 " (cutoff:3.500A) Processing helix chain 'E' and resid 84 through 98 removed outlier: 3.843A pdb=" N MET E 88 " --> pdb=" O ASP E 84 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLU E 90 " --> pdb=" O ARG E 86 " (cutoff:3.500A) Processing helix chain 'E' and resid 98 through 103 Processing helix chain 'E' and resid 108 through 119 removed outlier: 3.540A pdb=" N LEU E 119 " --> pdb=" O SER E 115 " (cutoff:3.500A) Processing helix chain 'E' and resid 175 through 183 removed outlier: 3.593A pdb=" N GLN E 180 " --> pdb=" O SER E 176 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA E 181 " --> pdb=" O GLU E 177 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N GLU E 182 " --> pdb=" O GLY E 178 " (cutoff:3.500A) Processing helix chain 'E' and resid 192 through 208 Processing helix chain 'E' and resid 232 through 247 removed outlier: 3.756A pdb=" N LEU E 239 " --> pdb=" O LYS E 235 " (cutoff:3.500A) Processing helix chain 'F' and resid 2 through 7 Processing helix chain 'F' and resid 19 through 31 removed outlier: 3.864A pdb=" N ALA F 25 " --> pdb=" O GLN F 21 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N LEU F 26 " --> pdb=" O VAL F 22 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N GLU F 27 " --> pdb=" O GLU F 23 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ALA F 28 " --> pdb=" O TYR F 24 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ILE F 29 " --> pdb=" O ALA F 25 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS F 30 " --> pdb=" O LEU F 26 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 98 removed outlier: 3.889A pdb=" N ARG F 82 " --> pdb=" O ALA F 78 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N VAL F 83 " --> pdb=" O PRO F 79 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N LEU F 84 " --> pdb=" O ASP F 80 " (cutoff:3.500A) Processing helix chain 'F' and resid 104 through 120 removed outlier: 3.728A pdb=" N HIS F 110 " --> pdb=" O GLU F 106 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU F 111 " --> pdb=" O ARG F 107 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ASP F 114 " --> pdb=" O HIS F 110 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N LYS F 115 " --> pdb=" O LEU F 111 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ALA F 116 " --> pdb=" O LEU F 112 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LYS F 118 " --> pdb=" O ASP F 114 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ASN F 119 " --> pdb=" O LYS F 115 " (cutoff:3.500A) Processing helix chain 'F' and resid 164 through 175 removed outlier: 3.704A pdb=" N ALA F 168 " --> pdb=" O ARG F 164 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N TYR F 171 " --> pdb=" O GLY F 167 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU F 172 " --> pdb=" O ALA F 168 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG F 174 " --> pdb=" O THR F 170 " (cutoff:3.500A) Processing helix chain 'F' and resid 175 through 180 removed outlier: 4.126A pdb=" N ILE F 180 " --> pdb=" O LEU F 176 " (cutoff:3.500A) Processing helix chain 'F' and resid 185 through 199 removed outlier: 3.640A pdb=" N GLY F 193 " --> pdb=" O LEU F 189 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N GLN F 199 " --> pdb=" O GLU F 195 " (cutoff:3.500A) Processing helix chain 'F' and resid 226 through 231 removed outlier: 3.801A pdb=" N VAL F 230 " --> pdb=" O GLY F 227 " (cutoff:3.500A) Processing helix chain 'G' and resid 7 through 11 removed outlier: 4.052A pdb=" N SER G 11 " --> pdb=" O TYR G 8 " (cutoff:3.500A) Processing helix chain 'G' and resid 21 through 33 removed outlier: 3.503A pdb=" N VAL G 28 " --> pdb=" O VAL G 24 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LYS G 29 " --> pdb=" O GLU G 25 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL G 31 " --> pdb=" O ALA G 27 " (cutoff:3.500A) Processing helix chain 'G' and resid 81 through 103 removed outlier: 3.540A pdb=" N LEU G 88 " --> pdb=" O ASP G 84 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N VAL G 89 " --> pdb=" O GLY G 85 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N SER G 98 " --> pdb=" O GLU G 94 " (cutoff:3.500A) Processing helix chain 'G' and resid 108 through 126 removed outlier: 3.614A pdb=" N ASP G 114 " --> pdb=" O PRO G 110 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU G 116 " --> pdb=" O PHE G 112 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLN G 118 " --> pdb=" O ASP G 114 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N TYR G 119 " --> pdb=" O ARG G 115 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N VAL G 120 " --> pdb=" O LEU G 116 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N THR G 124 " --> pdb=" O VAL G 120 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LEU G 125 " --> pdb=" O GLN G 121 " (cutoff:3.500A) Processing helix chain 'G' and resid 168 through 183 removed outlier: 4.054A pdb=" N ALA G 174 " --> pdb=" O GLN G 170 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLU G 175 " --> pdb=" O SER G 171 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VAL G 180 " --> pdb=" O LEU G 176 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASP G 181 " --> pdb=" O GLU G 177 " (cutoff:3.500A) Processing helix chain 'G' and resid 188 through 203 removed outlier: 3.663A pdb=" N LYS G 194 " --> pdb=" O ARG G 190 " (cutoff:3.500A) Processing helix chain 'G' and resid 204 through 206 No H-bonds generated for 'chain 'G' and resid 204 through 206' Processing helix chain 'G' and resid 233 through 248 removed outlier: 3.600A pdb=" N GLN G 237 " --> pdb=" O GLY G 233 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LYS G 245 " --> pdb=" O ASP G 241 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLU G 246 " --> pdb=" O PHE G 242 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASN G 248 " --> pdb=" O GLN G 244 " (cutoff:3.500A) Processing helix chain 'c' and resid 10 through 15 removed outlier: 4.358A pdb=" N ARG c 14 " --> pdb=" O GLY c 11 " (cutoff:3.500A) Processing helix chain 'c' and resid 25 through 32 removed outlier: 3.876A pdb=" N PHE c 32 " --> pdb=" O VAL c 28 " (cutoff:3.500A) Processing helix chain 'c' and resid 33 through 37 removed outlier: 3.539A pdb=" N ASN c 36 " --> pdb=" O LYS c 33 " (cutoff:3.500A) Processing helix chain 'c' and resid 87 through 108 removed outlier: 3.615A pdb=" N ALA c 93 " --> pdb=" O ASP c 89 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARG c 96 " --> pdb=" O ASN c 92 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ARG c 105 " --> pdb=" O ALA c 101 " (cutoff:3.500A) Processing helix chain 'c' and resid 113 through 131 removed outlier: 3.756A pdb=" N LEU c 117 " --> pdb=" O PRO c 113 " (cutoff:3.500A) Processing helix chain 'c' and resid 174 through 190 removed outlier: 4.275A pdb=" N ILE c 178 " --> pdb=" O LYS c 174 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ASN c 181 " --> pdb=" O GLU c 177 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASN c 184 " --> pdb=" O THR c 180 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N HIS c 185 " --> pdb=" O ASN c 181 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N PHE c 186 " --> pdb=" O LEU c 182 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N SER c 189 " --> pdb=" O HIS c 185 " (cutoff:3.500A) Processing helix chain 'c' and resid 198 through 215 removed outlier: 3.651A pdb=" N VAL c 202 " --> pdb=" O SER c 198 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N VAL c 203 " --> pdb=" O TRP c 199 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU c 204 " --> pdb=" O GLU c 200 " (cutoff:3.500A) Processing helix chain 'c' and resid 237 through 248 removed outlier: 3.531A pdb=" N LEU c 245 " --> pdb=" O ILE c 241 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N VAL c 246 " --> pdb=" O GLU c 242 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ALA c 247 " --> pdb=" O GLU c 243 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ILE c 248 " --> pdb=" O ARG c 244 " (cutoff:3.500A) Processing helix chain 'j' and resid 18 through 25 Processing helix chain 'j' and resid 25 through 30 removed outlier: 3.953A pdb=" N LYS j 29 " --> pdb=" O LEU j 25 " (cutoff:3.500A) Processing helix chain 'j' and resid 78 through 95 removed outlier: 3.660A pdb=" N TYR j 82 " --> pdb=" O MET j 78 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N LEU j 85 " --> pdb=" O ASP j 81 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LYS j 91 " --> pdb=" O ASP j 87 " (cutoff:3.500A) Processing helix chain 'j' and resid 97 through 102 Processing helix chain 'j' and resid 106 through 124 removed outlier: 3.609A pdb=" N VAL j 111 " --> pdb=" O THR j 107 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N SER j 112 " --> pdb=" O LYS j 108 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N GLU j 113 " --> pdb=" O LEU j 109 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N MET j 118 " --> pdb=" O VAL j 114 " (cutoff:3.500A) Processing helix chain 'j' and resid 167 through 175 removed outlier: 4.092A pdb=" N THR j 173 " --> pdb=" O VAL j 169 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N PHE j 174 " --> pdb=" O ALA j 170 " (cutoff:3.500A) Processing helix chain 'j' and resid 184 through 200 removed outlier: 3.658A pdb=" N GLU j 198 " --> pdb=" O LEU j 194 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N SER j 199 " --> pdb=" O THR j 195 " (cutoff:3.500A) Processing helix chain 'j' and resid 239 through 249 removed outlier: 3.552A pdb=" N ILE j 243 " --> pdb=" O THR j 239 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ASN j 244 " --> pdb=" O SER j 240 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ARG j 246 " --> pdb=" O GLU j 242 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA j 249 " --> pdb=" O ASP j 245 " (cutoff:3.500A) Processing helix chain 'd' and resid 19 through 31 removed outlier: 3.578A pdb=" N LEU d 26 " --> pdb=" O VAL d 22 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLU d 27 " --> pdb=" O GLU d 23 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N SER d 28 " --> pdb=" O TYR d 24 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ILE d 29 " --> pdb=" O ALA d 25 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N SER d 30 " --> pdb=" O LEU d 26 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N HIS d 31 " --> pdb=" O GLU d 27 " (cutoff:3.500A) Processing helix chain 'd' and resid 80 through 102 removed outlier: 3.821A pdb=" N ALA d 84 " --> pdb=" O LEU d 80 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU d 87 " --> pdb=" O ASP d 83 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N TYR d 98 " --> pdb=" O HIS d 94 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU d 99 " --> pdb=" O ALA d 95 " (cutoff:3.500A) Processing helix chain 'd' and resid 107 through 125 removed outlier: 4.171A pdb=" N LEU d 111 " --> pdb=" O PRO d 107 " (cutoff:3.500A) Processing helix chain 'd' and resid 168 through 177 removed outlier: 3.738A pdb=" N LEU d 175 " --> pdb=" O ALA d 171 " (cutoff:3.500A) Processing helix chain 'd' and resid 185 through 200 removed outlier: 3.760A pdb=" N GLU d 191 " --> pdb=" O ASP d 187 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N LEU d 192 " --> pdb=" O ASP d 188 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU d 197 " --> pdb=" O ALA d 193 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N SER d 198 " --> pdb=" O LEU d 194 " (cutoff:3.500A) Processing helix chain 'd' and resid 231 through 242 removed outlier: 3.509A pdb=" N LEU d 239 " --> pdb=" O ILE d 235 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N VAL d 240 " --> pdb=" O LYS d 236 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LYS d 241 " --> pdb=" O ASP d 237 " (cutoff:3.500A) Processing helix chain 'n' and resid 17 through 28 removed outlier: 3.733A pdb=" N ALA n 23 " --> pdb=" O GLN n 19 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU n 25 " --> pdb=" O GLU n 21 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ALA n 26 " --> pdb=" O TYR n 22 " (cutoff:3.500A) Processing helix chain 'n' and resid 79 through 99 removed outlier: 3.549A pdb=" N ARG n 83 " --> pdb=" O ASN n 79 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ILE n 84 " --> pdb=" O ALA n 80 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N LEU n 85 " --> pdb=" O ASP n 81 " (cutoff:3.500A) Processing helix chain 'n' and resid 105 through 123 removed outlier: 3.545A pdb=" N TYR n 120 " --> pdb=" O VAL n 116 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N THR n 121 " --> pdb=" O GLN n 117 " (cutoff:3.500A) Processing helix chain 'n' and resid 167 through 176 removed outlier: 4.207A pdb=" N GLU n 173 " --> pdb=" O LYS n 169 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N PHE n 174 " --> pdb=" O THR n 170 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N LEU n 175 " --> pdb=" O VAL n 171 " (cutoff:3.500A) Processing helix chain 'n' and resid 187 through 198 removed outlier: 3.752A pdb=" N THR n 195 " --> pdb=" O CYS n 191 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N VAL n 196 " --> pdb=" O VAL n 192 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ARG n 197 " --> pdb=" O LYS n 193 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N SER n 198 " --> pdb=" O LEU n 194 " (cutoff:3.500A) Processing helix chain 'n' and resid 199 through 202 Processing helix chain 'n' and resid 225 through 241 removed outlier: 3.895A pdb=" N TYR n 232 " --> pdb=" O GLU n 228 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLU n 239 " --> pdb=" O GLN n 235 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLN n 241 " --> pdb=" O GLU n 237 " (cutoff:3.500A) Processing helix chain 'm' and resid 21 through 33 removed outlier: 3.809A pdb=" N GLU m 29 " --> pdb=" O GLU m 25 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N ALA m 30 " --> pdb=" O TYR m 26 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ILE m 31 " --> pdb=" O SER m 27 " (cutoff:3.500A) Processing helix chain 'm' and resid 82 through 104 removed outlier: 4.436A pdb=" N SER m 87 " --> pdb=" O ALA m 83 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N MET m 88 " --> pdb=" O ASP m 84 " (cutoff:3.500A) Processing helix chain 'm' and resid 108 through 118 removed outlier: 3.509A pdb=" N SER m 115 " --> pdb=" O SER m 111 " (cutoff:3.500A) Processing helix chain 'm' and resid 175 through 186 removed outlier: 3.930A pdb=" N ALA m 181 " --> pdb=" O GLU m 177 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLU m 182 " --> pdb=" O GLY m 178 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N LEU m 184 " --> pdb=" O GLN m 180 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N ASN m 185 " --> pdb=" O ALA m 181 " (cutoff:3.500A) Processing helix chain 'm' and resid 192 through 208 removed outlier: 3.529A pdb=" N LYS m 205 " --> pdb=" O LEU m 201 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLN m 206 " --> pdb=" O LYS m 202 " (cutoff:3.500A) Processing helix chain 'm' and resid 232 through 250 removed outlier: 3.575A pdb=" N ALA m 237 " --> pdb=" O ASN m 233 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU m 238 " --> pdb=" O GLU m 234 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU m 239 " --> pdb=" O LYS m 235 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU m 250 " --> pdb=" O LYS m 246 " (cutoff:3.500A) Processing helix chain 'l' and resid 19 through 32 removed outlier: 3.569A pdb=" N LEU l 26 " --> pdb=" O VAL l 22 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLU l 27 " --> pdb=" O GLU l 23 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ALA l 28 " --> pdb=" O TYR l 24 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE l 29 " --> pdb=" O ALA l 25 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N LYS l 30 " --> pdb=" O LEU l 26 " (cutoff:3.500A) Processing helix chain 'l' and resid 77 through 98 removed outlier: 3.879A pdb=" N ALA l 81 " --> pdb=" O LEU l 77 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N VAL l 83 " --> pdb=" O PRO l 79 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N LEU l 84 " --> pdb=" O ASP l 80 " (cutoff:3.500A) Processing helix chain 'l' and resid 104 through 122 removed outlier: 3.683A pdb=" N HIS l 110 " --> pdb=" O GLU l 106 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU l 111 " --> pdb=" O ARG l 107 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ASP l 114 " --> pdb=" O HIS l 110 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS l 115 " --> pdb=" O LEU l 111 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ALA l 116 " --> pdb=" O LEU l 112 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N LYS l 118 " --> pdb=" O ASP l 114 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N ASN l 119 " --> pdb=" O LYS l 115 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N THR l 120 " --> pdb=" O ALA l 116 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLN l 121 " --> pdb=" O GLN l 117 " (cutoff:3.500A) Processing helix chain 'l' and resid 164 through 175 removed outlier: 4.215A pdb=" N ALA l 168 " --> pdb=" O ARG l 164 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N TYR l 171 " --> pdb=" O GLY l 167 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ARG l 174 " --> pdb=" O THR l 170 " (cutoff:3.500A) Processing helix chain 'l' and resid 175 through 180 removed outlier: 3.652A pdb=" N PHE l 179 " --> pdb=" O THR l 175 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ILE l 180 " --> pdb=" O LEU l 176 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 175 through 180' Processing helix chain 'l' and resid 185 through 191 Processing helix chain 'l' and resid 193 through 198 removed outlier: 3.597A pdb=" N ILE l 197 " --> pdb=" O GLY l 193 " (cutoff:3.500A) Processing helix chain 'l' and resid 199 through 201 No H-bonds generated for 'chain 'l' and resid 199 through 201' Processing helix chain 'l' and resid 226 through 234 removed outlier: 3.858A pdb=" N VAL l 230 " --> pdb=" O GLY l 227 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N LYS l 232 " --> pdb=" O ALA l 229 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ILE l 234 " --> pdb=" O ALA l 231 " (cutoff:3.500A) Processing helix chain 'k' and resid 7 through 11 removed outlier: 4.208A pdb=" N SER k 11 " --> pdb=" O TYR k 8 " (cutoff:3.500A) Processing helix chain 'k' and resid 21 through 32 removed outlier: 3.706A pdb=" N LYS k 29 " --> pdb=" O GLU k 25 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALA k 30 " --> pdb=" O TYR k 26 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N VAL k 31 " --> pdb=" O ALA k 27 " (cutoff:3.500A) Processing helix chain 'k' and resid 81 through 103 removed outlier: 4.327A pdb=" N LEU k 88 " --> pdb=" O ASP k 84 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N VAL k 89 " --> pdb=" O GLY k 85 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASN k 90 " --> pdb=" O ARG k 86 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ARG k 91 " --> pdb=" O HIS k 87 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LYS k 101 " --> pdb=" O ALA k 97 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU k 102 " --> pdb=" O SER k 98 " (cutoff:3.500A) Processing helix chain 'k' and resid 108 through 126 removed outlier: 3.566A pdb=" N ARG k 115 " --> pdb=" O ALA k 111 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LEU k 116 " --> pdb=" O PHE k 112 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N TYR k 119 " --> pdb=" O ARG k 115 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ALA k 122 " --> pdb=" O GLN k 118 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N THR k 124 " --> pdb=" O VAL k 120 " (cutoff:3.500A) Processing helix chain 'k' and resid 168 through 183 removed outlier: 3.803A pdb=" N ALA k 174 " --> pdb=" O GLN k 170 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU k 175 " --> pdb=" O SER k 171 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LYS k 178 " --> pdb=" O ALA k 174 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU k 179 " --> pdb=" O GLU k 175 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N VAL k 180 " --> pdb=" O LEU k 176 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP k 181 " --> pdb=" O GLU k 177 " (cutoff:3.500A) Processing helix chain 'k' and resid 190 through 203 removed outlier: 4.053A pdb=" N LYS k 194 " --> pdb=" O ARG k 190 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ILE k 199 " --> pdb=" O GLN k 195 " (cutoff:3.500A) Processing helix chain 'k' and resid 233 through 248 removed outlier: 3.672A pdb=" N GLN k 237 " --> pdb=" O GLY k 233 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALA k 243 " --> pdb=" O ALA k 239 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLU k 246 " --> pdb=" O PHE k 242 " (cutoff:3.500A) Processing helix chain 'H' and resid 50 through 73 removed outlier: 3.635A pdb=" N ASP H 55 " --> pdb=" O GLN H 51 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N LYS H 57 " --> pdb=" O GLU H 53 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N ASP H 58 " --> pdb=" O ASN H 54 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ALA H 61 " --> pdb=" O LYS H 57 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N ARG H 62 " --> pdb=" O ASP H 58 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILE H 63 " --> pdb=" O ILE H 59 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LYS H 64 " --> pdb=" O GLU H 60 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ALA H 67 " --> pdb=" O ILE H 63 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LYS H 70 " --> pdb=" O LYS H 66 " (cutoff:3.500A) Processing helix chain 'H' and resid 194 through 198 removed outlier: 4.264A pdb=" N MET H 198 " --> pdb=" O VAL H 195 " (cutoff:3.500A) Processing helix chain 'H' and resid 215 through 224 removed outlier: 3.535A pdb=" N LYS H 220 " --> pdb=" O ASP H 216 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LEU H 221 " --> pdb=" O GLN H 217 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N GLU H 223 " --> pdb=" O GLU H 219 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N VAL H 224 " --> pdb=" O LYS H 220 " (cutoff:3.500A) Processing helix chain 'H' and resid 232 through 239 removed outlier: 3.626A pdb=" N ALA H 236 " --> pdb=" O PRO H 232 " (cutoff:3.500A) Processing helix chain 'H' and resid 255 through 268 removed outlier: 3.940A pdb=" N ALA H 260 " --> pdb=" O LYS H 256 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ARG H 261 " --> pdb=" O THR H 257 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N VAL H 263 " --> pdb=" O CYS H 259 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N ARG H 266 " --> pdb=" O ALA H 262 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N THR H 267 " --> pdb=" O VAL H 263 " (cutoff:3.500A) Processing helix chain 'H' and resid 275 through 280 Processing helix chain 'H' and resid 285 through 299 removed outlier: 3.860A pdb=" N ARG H 289 " --> pdb=" O GLY H 285 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N PHE H 295 " --> pdb=" O VAL H 291 " (cutoff:3.500A) Processing helix chain 'H' and resid 328 through 342 removed outlier: 3.638A pdb=" N GLN H 339 " --> pdb=" O GLU H 335 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LEU H 340 " --> pdb=" O LEU H 336 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLY H 342 " --> pdb=" O THR H 338 " (cutoff:3.500A) Processing helix chain 'H' and resid 357 through 361 removed outlier: 3.919A pdb=" N LEU H 361 " --> pdb=" O PRO H 358 " (cutoff:3.500A) Processing helix chain 'H' and resid 362 through 367 removed outlier: 3.575A pdb=" N LEU H 366 " --> pdb=" O ASP H 362 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ARG H 367 " --> pdb=" O PRO H 363 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 362 through 367' Processing helix chain 'H' and resid 385 through 396 removed outlier: 3.605A pdb=" N PHE H 389 " --> pdb=" O ARG H 385 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N ARG H 390 " --> pdb=" O ALA H 386 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N SER H 395 " --> pdb=" O ILE H 391 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N MET H 396 " --> pdb=" O HIS H 392 " (cutoff:3.500A) Processing helix chain 'H' and resid 403 through 411 removed outlier: 3.925A pdb=" N ILE H 407 " --> pdb=" O ARG H 403 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N CYS H 411 " --> pdb=" O ILE H 407 " (cutoff:3.500A) Processing helix chain 'H' and resid 415 through 433 removed outlier: 3.713A pdb=" N LEU H 419 " --> pdb=" O THR H 415 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ARG H 420 " --> pdb=" O GLY H 416 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N SER H 421 " --> pdb=" O ALA H 417 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N VAL H 422 " --> pdb=" O GLU H 418 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N CYS H 423 " --> pdb=" O LEU H 419 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N THR H 424 " --> pdb=" O ARG H 420 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N GLY H 427 " --> pdb=" O CYS H 423 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N MET H 428 " --> pdb=" O THR H 424 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N PHE H 429 " --> pdb=" O GLU H 425 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ALA H 430 " --> pdb=" O ALA H 426 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N ILE H 431 " --> pdb=" O GLY H 427 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ARG H 432 " --> pdb=" O MET H 428 " (cutoff:3.500A) Processing helix chain 'H' and resid 441 through 455 removed outlier: 3.836A pdb=" N LYS H 445 " --> pdb=" O LYS H 441 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N VAL H 450 " --> pdb=" O ALA H 446 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N SER H 452 " --> pdb=" O ASP H 448 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY H 453 " --> pdb=" O LYS H 449 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N TYR H 454 " --> pdb=" O VAL H 450 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N LYS H 455 " --> pdb=" O ILE H 451 " (cutoff:3.500A) Processing helix chain 'I' and resid 76 through 80 removed outlier: 3.961A pdb=" N GLU I 80 " --> pdb=" O VAL I 76 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 76 through 80' Processing helix chain 'I' and resid 81 through 89 Processing helix chain 'I' and resid 89 through 101 removed outlier: 3.576A pdb=" N GLN I 95 " --> pdb=" O GLU I 91 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ILE I 99 " --> pdb=" O GLN I 95 " (cutoff:3.500A) Processing helix chain 'I' and resid 137 through 141 Processing helix chain 'I' and resid 187 through 198 removed outlier: 4.171A pdb=" N GLU I 193 " --> pdb=" O SER I 189 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU I 196 " --> pdb=" O GLN I 192 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER I 197 " --> pdb=" O GLU I 193 " (cutoff:3.500A) Processing helix chain 'I' and resid 198 through 204 Processing helix chain 'I' and resid 205 through 212 removed outlier: 3.695A pdb=" N GLU I 209 " --> pdb=" O PRO I 205 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLU I 210 " --> pdb=" O GLU I 206 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N MET I 211 " --> pdb=" O LEU I 207 " (cutoff:3.500A) Processing helix chain 'I' and resid 227 through 240 removed outlier: 3.525A pdb=" N LEU I 231 " --> pdb=" O THR I 227 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N LYS I 234 " --> pdb=" O THR I 230 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N ALA I 237 " --> pdb=" O ALA I 233 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ASN I 238 " --> pdb=" O LYS I 234 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N GLN I 239 " --> pdb=" O ALA I 235 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N THR I 240 " --> pdb=" O VAL I 236 " (cutoff:3.500A) Processing helix chain 'I' and resid 250 through 252 No H-bonds generated for 'chain 'I' and resid 250 through 252' Processing helix chain 'I' and resid 259 through 271 removed outlier: 3.577A pdb=" N CYS I 264 " --> pdb=" O GLY I 260 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG I 265 " --> pdb=" O PRO I 261 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N PHE I 268 " --> pdb=" O CYS I 264 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ALA I 271 " --> pdb=" O ILE I 267 " (cutoff:3.500A) Processing helix chain 'I' and resid 299 through 316 removed outlier: 4.206A pdb=" N GLN I 303 " --> pdb=" O GLU I 299 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR I 305 " --> pdb=" O GLU I 301 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASN I 311 " --> pdb=" O LEU I 307 " (cutoff:3.500A) Processing helix chain 'I' and resid 335 through 340 removed outlier: 3.713A pdb=" N ARG I 340 " --> pdb=" O PRO I 336 " (cutoff:3.500A) Processing helix chain 'I' and resid 354 through 369 removed outlier: 3.671A pdb=" N ILE I 364 " --> pdb=" O LYS I 360 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N HIS I 365 " --> pdb=" O ILE I 361 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N LYS I 368 " --> pdb=" O ILE I 364 " (cutoff:3.500A) Processing helix chain 'I' and resid 376 through 383 removed outlier: 3.851A pdb=" N LEU I 380 " --> pdb=" O ASN I 376 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N VAL I 381 " --> pdb=" O LEU I 377 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N THR I 383 " --> pdb=" O THR I 379 " (cutoff:3.500A) Processing helix chain 'I' and resid 388 through 406 removed outlier: 3.532A pdb=" N CYS I 396 " --> pdb=" O ILE I 392 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU I 401 " --> pdb=" O THR I 397 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU I 402 " --> pdb=" O GLU I 398 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N ALA I 403 " --> pdb=" O ALA I 399 " (cutoff:3.500A) Processing helix chain 'I' and resid 412 through 426 removed outlier: 4.126A pdb=" N PHE I 416 " --> pdb=" O THR I 412 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LYS I 417 " --> pdb=" O ALA I 413 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ARG I 422 " --> pdb=" O GLN I 418 " (cutoff:3.500A) Processing helix chain 'J' and resid 25 through 34 removed outlier: 3.684A pdb=" N GLU J 31 " --> pdb=" O ILE J 27 " (cutoff:3.500A) Processing helix chain 'J' and resid 36 through 65 removed outlier: 4.198A pdb=" N ASN J 40 " --> pdb=" O SER J 36 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LEU J 44 " --> pdb=" O ASN J 40 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU J 51 " --> pdb=" O GLN J 47 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ASP J 53 " --> pdb=" O ASN J 49 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N LYS J 54 " --> pdb=" O ALA J 50 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ARG J 63 " --> pdb=" O LYS J 59 " (cutoff:3.500A) Processing helix chain 'J' and resid 103 through 107 removed outlier: 3.533A pdb=" N ASP J 106 " --> pdb=" O ASN J 103 " (cutoff:3.500A) Processing helix chain 'J' and resid 153 through 162 removed outlier: 3.712A pdb=" N ILE J 157 " --> pdb=" O LEU J 153 " (cutoff:3.500A) Processing helix chain 'J' and resid 164 through 170 removed outlier: 3.898A pdb=" N VAL J 168 " --> pdb=" O ILE J 164 " (cutoff:3.500A) Processing helix chain 'J' and resid 171 through 178 removed outlier: 3.904A pdb=" N GLU J 175 " --> pdb=" O PRO J 171 " (cutoff:3.500A) Processing helix chain 'J' and resid 194 through 206 removed outlier: 4.085A pdb=" N LEU J 198 " --> pdb=" O GLY J 194 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N ARG J 200 " --> pdb=" O THR J 196 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ALA J 201 " --> pdb=" O LEU J 197 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N ALA J 203 " --> pdb=" O ALA J 199 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N THR J 206 " --> pdb=" O VAL J 202 " (cutoff:3.500A) Processing helix chain 'J' and resid 227 through 240 removed outlier: 3.846A pdb=" N LEU J 233 " --> pdb=" O MET J 229 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N PHE J 234 " --> pdb=" O VAL J 230 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ARG J 238 " --> pdb=" O PHE J 234 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLU J 239 " --> pdb=" O VAL J 235 " (cutoff:3.500A) Processing helix chain 'J' and resid 267 through 270 removed outlier: 3.626A pdb=" N ARG J 270 " --> pdb=" O GLU J 267 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 267 through 270' Processing helix chain 'J' and resid 271 through 282 removed outlier: 3.778A pdb=" N ASP J 280 " --> pdb=" O LEU J 276 " (cutoff:3.500A) Processing helix chain 'J' and resid 301 through 306 removed outlier: 4.100A pdb=" N LEU J 305 " --> pdb=" O PRO J 302 " (cutoff:3.500A) Processing helix chain 'J' and resid 320 through 332 removed outlier: 3.900A pdb=" N GLU J 326 " --> pdb=" O ALA J 322 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ILE J 327 " --> pdb=" O ALA J 323 " (cutoff:3.500A) Processing helix chain 'J' and resid 343 through 349 removed outlier: 3.864A pdb=" N ALA J 347 " --> pdb=" O LEU J 343 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU J 348 " --> pdb=" O ARG J 344 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS J 349 " --> pdb=" O LYS J 345 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 343 through 349' Processing helix chain 'J' and resid 354 through 360 removed outlier: 3.559A pdb=" N VAL J 358 " --> pdb=" O SER J 354 " (cutoff:3.500A) Processing helix chain 'J' and resid 360 through 372 removed outlier: 3.628A pdb=" N GLU J 364 " --> pdb=" O GLY J 360 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N MET J 367 " --> pdb=" O THR J 363 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N TYR J 368 " --> pdb=" O GLU J 364 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ALA J 369 " --> pdb=" O ALA J 365 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU J 372 " --> pdb=" O TYR J 368 " (cutoff:3.500A) Processing helix chain 'J' and resid 378 through 391 removed outlier: 3.763A pdb=" N PHE J 382 " --> pdb=" O THR J 378 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLU J 383 " --> pdb=" O GLN J 379 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LEU J 384 " --> pdb=" O GLU J 380 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LYS J 388 " --> pdb=" O LEU J 384 " (cutoff:3.500A) Processing helix chain 'K' and resid 49 through 91 removed outlier: 3.559A pdb=" N TYR K 58 " --> pdb=" O LEU K 54 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N LEU K 63 " --> pdb=" O GLU K 59 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ASP K 66 " --> pdb=" O THR K 62 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LYS K 69 " --> pdb=" O GLU K 65 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ASP K 70 " --> pdb=" O ASP K 66 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LYS K 76 " --> pdb=" O GLN K 72 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ARG K 77 " --> pdb=" O ARG K 73 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N GLN K 90 " --> pdb=" O VAL K 86 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N SER K 91 " --> pdb=" O LYS K 87 " (cutoff:3.500A) Processing helix chain 'K' and resid 177 through 188 removed outlier: 3.780A pdb=" N GLU K 183 " --> pdb=" O MET K 179 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU K 186 " --> pdb=" O GLN K 182 " (cutoff:3.500A) Processing helix chain 'K' and resid 188 through 194 removed outlier: 3.528A pdb=" N GLN K 194 " --> pdb=" O LEU K 190 " (cutoff:3.500A) Processing helix chain 'K' and resid 195 through 202 removed outlier: 4.223A pdb=" N GLU K 199 " --> pdb=" O ALA K 195 " (cutoff:3.500A) Processing helix chain 'K' and resid 219 through 231 removed outlier: 4.018A pdb=" N ALA K 227 " --> pdb=" O VAL K 223 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N ASN K 228 " --> pdb=" O LYS K 224 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N SER K 229 " --> pdb=" O ALA K 225 " (cutoff:3.500A) Processing helix chain 'K' and resid 248 through 264 removed outlier: 3.790A pdb=" N VAL K 254 " --> pdb=" O GLY K 250 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ARG K 255 " --> pdb=" O PRO K 251 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N PHE K 258 " --> pdb=" O VAL K 254 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLU K 263 " --> pdb=" O ARG K 259 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ASN K 264 " --> pdb=" O LEU K 260 " (cutoff:3.500A) Processing helix chain 'K' and resid 295 through 302 removed outlier: 3.746A pdb=" N LEU K 299 " --> pdb=" O ILE K 295 " (cutoff:3.500A) Processing helix chain 'K' and resid 345 through 357 removed outlier: 4.231A pdb=" N ILE K 352 " --> pdb=" O GLU K 348 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N THR K 355 " --> pdb=" O LEU K 351 " (cutoff:3.500A) Processing helix chain 'K' and resid 358 through 360 No H-bonds generated for 'chain 'K' and resid 358 through 360' Processing helix chain 'K' and resid 369 through 374 removed outlier: 3.699A pdb=" N ILE K 373 " --> pdb=" O ASP K 369 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N ARG K 374 " --> pdb=" O SER K 370 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 369 through 374' Processing helix chain 'K' and resid 379 through 397 removed outlier: 3.500A pdb=" N ILE K 383 " --> pdb=" O SER K 379 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N MET K 387 " --> pdb=" O ILE K 383 " (cutoff:3.500A) Processing helix chain 'K' and resid 403 through 415 removed outlier: 3.625A pdb=" N LEU K 407 " --> pdb=" O LEU K 403 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ALA K 412 " --> pdb=" O GLU K 408 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N THR K 413 " --> pdb=" O GLU K 409 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N GLN K 414 " --> pdb=" O ALA K 410 " (cutoff:3.500A) Processing helix chain 'L' and resid 68 through 97 removed outlier: 3.665A pdb=" N GLN L 73 " --> pdb=" O ARG L 69 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LYS L 86 " --> pdb=" O ARG L 82 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N LEU L 87 " --> pdb=" O ASP L 83 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LYS L 96 " --> pdb=" O GLU L 92 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA L 97 " --> pdb=" O ASN L 93 " (cutoff:3.500A) Processing helix chain 'L' and resid 186 through 197 removed outlier: 3.968A pdb=" N GLU L 192 " --> pdb=" O GLU L 188 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLU L 195 " --> pdb=" O ARG L 191 " (cutoff:3.500A) Processing helix chain 'L' and resid 197 through 203 Processing helix chain 'L' and resid 204 through 211 removed outlier: 3.978A pdb=" N GLN L 208 " --> pdb=" O PRO L 204 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ARG L 209 " --> pdb=" O GLU L 205 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N VAL L 210 " --> pdb=" O ILE L 206 " (cutoff:3.500A) Processing helix chain 'L' and resid 227 through 238 removed outlier: 3.515A pdb=" N LYS L 233 " --> pdb=" O THR L 229 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N ALA L 236 " --> pdb=" O ALA L 232 " (cutoff:3.500A) Processing helix chain 'L' and resid 248 through 252 removed outlier: 3.972A pdb=" N VAL L 252 " --> pdb=" O ALA L 248 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 248 through 252' Processing helix chain 'L' and resid 257 through 273 Processing helix chain 'L' and resid 298 through 314 removed outlier: 3.714A pdb=" N GLN L 302 " --> pdb=" O ASP L 298 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N GLU L 307 " --> pdb=" O ARG L 303 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N MET L 312 " --> pdb=" O LEU L 308 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ASP L 313 " --> pdb=" O LEU L 309 " (cutoff:3.500A) Processing helix chain 'L' and resid 334 through 339 removed outlier: 3.705A pdb=" N LEU L 338 " --> pdb=" O ASP L 334 " (cutoff:3.500A) Processing helix chain 'L' and resid 356 through 362 removed outlier: 4.025A pdb=" N ILE L 360 " --> pdb=" O GLY L 356 " (cutoff:3.500A) Processing helix chain 'L' and resid 363 through 368 removed outlier: 3.571A pdb=" N LYS L 367 " --> pdb=" O ILE L 363 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N VAL L 368 " --> pdb=" O HIS L 364 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 363 through 368' Processing helix chain 'L' and resid 376 through 383 removed outlier: 4.489A pdb=" N VAL L 380 " --> pdb=" O PHE L 376 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N LYS L 381 " --> pdb=" O GLU L 377 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N MET L 382 " --> pdb=" O ALA L 378 " (cutoff:3.500A) Processing helix chain 'L' and resid 387 through 405 removed outlier: 3.686A pdb=" N ARG L 392 " --> pdb=" O GLY L 388 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ASN L 393 " --> pdb=" O ALA L 389 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N CYS L 394 " --> pdb=" O ASP L 390 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ALA L 402 " --> pdb=" O ALA L 398 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N ILE L 403 " --> pdb=" O GLY L 399 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N ARG L 404 " --> pdb=" O PHE L 400 " (cutoff:3.500A) Processing helix chain 'L' and resid 412 through 426 removed outlier: 4.073A pdb=" N MET L 416 " --> pdb=" O PRO L 412 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N VAL L 425 " --> pdb=" O LYS L 421 " (cutoff:3.500A) Processing helix chain 'M' and resid 42 through 72 removed outlier: 3.532A pdb=" N HIS M 53 " --> pdb=" O GLN M 49 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASN M 56 " --> pdb=" O SER M 52 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LYS M 61 " --> pdb=" O VAL M 57 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ILE M 62 " --> pdb=" O MET M 58 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N ASP M 64 " --> pdb=" O GLU M 60 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLU M 67 " --> pdb=" O LYS M 63 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ASN M 71 " --> pdb=" O GLU M 67 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ASN M 72 " --> pdb=" O LYS M 68 " (cutoff:3.500A) Processing helix chain 'M' and resid 179 through 183 removed outlier: 3.878A pdb=" N VAL M 183 " --> pdb=" O TYR M 180 " (cutoff:3.500A) Processing helix chain 'M' and resid 186 through 197 removed outlier: 3.872A pdb=" N GLU M 192 " --> pdb=" O LYS M 188 " (cutoff:3.500A) Processing helix chain 'M' and resid 197 through 203 removed outlier: 3.517A pdb=" N MET M 201 " --> pdb=" O ILE M 197 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ARG M 203 " --> pdb=" O LEU M 199 " (cutoff:3.500A) Processing helix chain 'M' and resid 203 through 210 removed outlier: 4.565A pdb=" N PHE M 207 " --> pdb=" O ARG M 203 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N MET M 210 " --> pdb=" O LYS M 206 " (cutoff:3.500A) Processing helix chain 'M' and resid 231 through 239 removed outlier: 3.539A pdb=" N CYS M 235 " --> pdb=" O LEU M 231 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ALA M 236 " --> pdb=" O ALA M 232 " (cutoff:3.500A) Processing helix chain 'M' and resid 247 through 252 removed outlier: 3.543A pdb=" N LEU M 251 " --> pdb=" O ALA M 247 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N VAL M 252 " --> pdb=" O ALA M 248 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 247 through 252' Processing helix chain 'M' and resid 257 through 273 removed outlier: 4.565A pdb=" N LYS M 261 " --> pdb=" O GLY M 257 " (cutoff:3.500A) Processing helix chain 'M' and resid 282 through 287 removed outlier: 4.073A pdb=" N ILE M 286 " --> pdb=" O GLU M 282 " (cutoff:3.500A) Processing helix chain 'M' and resid 293 through 297 removed outlier: 4.239A pdb=" N SER M 296 " --> pdb=" O SER M 293 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLY M 297 " --> pdb=" O GLU M 294 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 293 through 297' Processing helix chain 'M' and resid 298 through 315 removed outlier: 3.506A pdb=" N ARG M 303 " --> pdb=" O ARG M 299 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N MET M 305 " --> pdb=" O VAL M 301 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ASP M 313 " --> pdb=" O LEU M 309 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N PHE M 315 " --> pdb=" O GLN M 311 " (cutoff:3.500A) Processing helix chain 'M' and resid 353 through 368 removed outlier: 3.532A pdb=" N ALA M 358 " --> pdb=" O GLU M 354 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG M 366 " --> pdb=" O GLN M 362 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N LYS M 367 " --> pdb=" O ILE M 363 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N MET M 368 " --> pdb=" O HIS M 364 " (cutoff:3.500A) Processing helix chain 'M' and resid 375 through 382 removed outlier: 3.517A pdb=" N LEU M 379 " --> pdb=" O ASN M 375 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG M 381 " --> pdb=" O GLN M 377 " (cutoff:3.500A) Processing helix chain 'M' and resid 387 through 405 removed outlier: 3.564A pdb=" N THR M 395 " --> pdb=" O LEU M 391 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N ALA M 402 " --> pdb=" O ALA M 398 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N LEU M 403 " --> pdb=" O GLY M 399 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ARG M 404 " --> pdb=" O MET M 400 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ASN M 405 " --> pdb=" O ILE M 401 " (cutoff:3.500A) Processing helix chain 'M' and resid 411 through 421 removed outlier: 3.735A pdb=" N PHE M 415 " --> pdb=" O LYS M 411 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N VAL M 416 " --> pdb=" O HIS M 412 " (cutoff:3.500A) Processing helix chain 'N' and resid 6 through 12 removed outlier: 4.281A pdb=" N LEU N 12 " --> pdb=" O PRO N 8 " (cutoff:3.500A) Processing helix chain 'N' and resid 13 through 15 No H-bonds generated for 'chain 'N' and resid 13 through 15' Processing helix chain 'N' and resid 17 through 40 removed outlier: 3.729A pdb=" N LYS N 21 " --> pdb=" O GLN N 17 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N TYR N 23 " --> pdb=" O SER N 19 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLU N 26 " --> pdb=" O THR N 22 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ASN N 30 " --> pdb=" O GLU N 26 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N VAL N 31 " --> pdb=" O SER N 27 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N ASP N 33 " --> pdb=" O ASN N 29 " (cutoff:3.500A) removed outlier: 5.416A pdb=" N GLN N 34 " --> pdb=" O ASN N 30 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N SER N 37 " --> pdb=" O ASP N 33 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N GLU N 38 " --> pdb=" O GLN N 34 " (cutoff:3.500A) Processing helix chain 'N' and resid 42 through 49 removed outlier: 3.650A pdb=" N LEU N 49 " --> pdb=" O ASP N 45 " (cutoff:3.500A) Processing helix chain 'N' and resid 50 through 52 No H-bonds generated for 'chain 'N' and resid 50 through 52' Processing helix chain 'N' and resid 57 through 73 removed outlier: 3.511A pdb=" N ALA N 61 " --> pdb=" O ASP N 57 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N LEU N 63 " --> pdb=" O GLU N 59 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N VAL N 68 " --> pdb=" O ILE N 64 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N TYR N 69 " --> pdb=" O ALA N 65 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASN N 71 " --> pdb=" O LYS N 67 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLY N 73 " --> pdb=" O TYR N 69 " (cutoff:3.500A) Processing helix chain 'N' and resid 75 through 86 removed outlier: 3.642A pdb=" N VAL N 79 " --> pdb=" O TYR N 75 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LYS N 80 " --> pdb=" O GLU N 76 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N TYR N 81 " --> pdb=" O SER N 77 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA N 82 " --> pdb=" O ALA N 78 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ALA N 84 " --> pdb=" O LYS N 80 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ALA N 85 " --> pdb=" O TYR N 81 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LYS N 86 " --> pdb=" O ALA N 82 " (cutoff:3.500A) Processing helix chain 'N' and resid 97 through 117 removed outlier: 4.004A pdb=" N SER N 105 " --> pdb=" O ILE N 101 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N ILE N 106 " --> pdb=" O VAL N 102 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N GLU N 107 " --> pdb=" O SER N 103 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N MET N 108 " --> pdb=" O LYS N 104 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS N 115 " --> pdb=" O GLN N 111 " (cutoff:3.500A) Processing helix chain 'N' and resid 122 through 126 Processing helix chain 'N' and resid 130 through 147 removed outlier: 3.723A pdb=" N ILE N 136 " --> pdb=" O LYS N 132 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ILE N 141 " --> pdb=" O PHE N 137 " (cutoff:3.500A) Processing helix chain 'N' and resid 149 through 160 removed outlier: 3.937A pdb=" N ALA N 153 " --> pdb=" O GLU N 149 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLU N 159 " --> pdb=" O GLY N 155 " (cutoff:3.500A) Processing helix chain 'N' and resid 162 through 172 removed outlier: 4.267A pdb=" N ILE N 166 " --> pdb=" O ARG N 162 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLU N 167 " --> pdb=" O LEU N 163 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N SER N 172 " --> pdb=" O SER N 168 " (cutoff:3.500A) Processing helix chain 'N' and resid 180 through 195 removed outlier: 3.840A pdb=" N LYS N 184 " --> pdb=" O SER N 180 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASN N 187 " --> pdb=" O VAL N 183 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LEU N 189 " --> pdb=" O ILE N 185 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ILE N 194 " --> pdb=" O LEU N 190 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N THR N 195 " --> pdb=" O THR N 191 " (cutoff:3.500A) Processing helix chain 'N' and resid 199 through 214 removed outlier: 3.621A pdb=" N ARG N 203 " --> pdb=" O ASN N 199 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N SER N 205 " --> pdb=" O LYS N 201 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ILE N 206 " --> pdb=" O PHE N 202 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N PHE N 211 " --> pdb=" O LEU N 207 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ASP N 212 " --> pdb=" O ARG N 208 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N PHE N 213 " --> pdb=" O LYS N 209 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N LEU N 214 " --> pdb=" O SER N 210 " (cutoff:3.500A) Processing helix chain 'N' and resid 221 through 233 removed outlier: 4.002A pdb=" N LEU N 225 " --> pdb=" O ASP N 221 " (cutoff:3.500A) Processing helix chain 'N' and resid 234 through 248 removed outlier: 3.566A pdb=" N LEU N 241 " --> pdb=" O LEU N 237 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N PHE N 242 " --> pdb=" O ALA N 238 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU N 245 " --> pdb=" O LEU N 241 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLU N 247 " --> pdb=" O LYS N 243 " (cutoff:3.500A) Processing helix chain 'N' and resid 250 through 265 removed outlier: 3.534A pdb=" N ALA N 258 " --> pdb=" O SER N 254 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASP N 260 " --> pdb=" O GLN N 256 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N SER N 263 " --> pdb=" O PHE N 259 " (cutoff:3.500A) Processing helix chain 'N' and resid 266 through 281 removed outlier: 3.578A pdb=" N ILE N 272 " --> pdb=" O GLN N 268 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N THR N 278 " --> pdb=" O VAL N 274 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ALA N 279 " --> pdb=" O THR N 275 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N GLN N 280 " --> pdb=" O GLU N 276 " (cutoff:3.500A) Processing helix chain 'N' and resid 283 through 291 removed outlier: 4.526A pdb=" N ASN N 288 " --> pdb=" O PRO N 284 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N ILE N 289 " --> pdb=" O ALA N 285 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU N 290 " --> pdb=" O LEU N 286 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N SER N 291 " --> pdb=" O LEU N 287 " (cutoff:3.500A) Processing helix chain 'N' and resid 292 through 306 removed outlier: 3.555A pdb=" N ASP N 297 " --> pdb=" O LEU N 293 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ASN N 300 " --> pdb=" O CYS N 296 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LEU N 303 " --> pdb=" O TYR N 299 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ASN N 305 " --> pdb=" O THR N 301 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ASN N 306 " --> pdb=" O PHE N 302 " (cutoff:3.500A) Processing helix chain 'N' and resid 310 through 319 removed outlier: 3.875A pdb=" N LEU N 314 " --> pdb=" O ASP N 310 " (cutoff:3.500A) Processing helix chain 'N' and resid 326 through 340 removed outlier: 3.621A pdb=" N ALA N 335 " --> pdb=" O ALA N 331 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N PHE N 338 " --> pdb=" O VAL N 334 " (cutoff:3.500A) Processing helix chain 'N' and resid 346 through 352 removed outlier: 3.727A pdb=" N ASN N 352 " --> pdb=" O PHE N 348 " (cutoff:3.500A) Processing helix chain 'N' and resid 353 through 358 removed outlier: 3.632A pdb=" N GLY N 357 " --> pdb=" O LEU N 353 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LYS N 358 " --> pdb=" O PRO N 354 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 353 through 358' Processing helix chain 'N' and resid 360 through 375 removed outlier: 3.839A pdb=" N LEU N 371 " --> pdb=" O ALA N 367 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N GLY N 372 " --> pdb=" O THR N 368 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N VAL N 373 " --> pdb=" O ALA N 369 " (cutoff:3.500A) Processing helix chain 'N' and resid 381 through 386 removed outlier: 3.550A pdb=" N VAL N 385 " --> pdb=" O GLU N 381 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N MET N 386 " --> pdb=" O GLY N 382 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 381 through 386' Processing helix chain 'N' and resid 387 through 390 Processing helix chain 'N' and resid 397 through 413 removed outlier: 3.624A pdb=" N GLY N 402 " --> pdb=" O ARG N 398 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLY N 403 " --> pdb=" O PHE N 399 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N SER N 404 " --> pdb=" O ILE N 400 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N LEU N 405 " --> pdb=" O LYS N 401 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N TYR N 406 " --> pdb=" O GLY N 402 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ILE N 411 " --> pdb=" O GLY N 407 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N TYR N 412 " --> pdb=" O LEU N 408 " (cutoff:3.500A) Processing helix chain 'N' and resid 416 through 431 removed outlier: 3.771A pdb=" N ASP N 421 " --> pdb=" O ARG N 417 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N ASN N 425 " --> pdb=" O ASP N 421 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N ILE N 426 " --> pdb=" O TYR N 422 " (cutoff:3.500A) Processing helix chain 'N' and resid 437 through 454 Processing helix chain 'N' and resid 459 through 472 removed outlier: 3.692A pdb=" N GLU N 468 " --> pdb=" O GLU N 464 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N VAL N 469 " --> pdb=" O ALA N 465 " (cutoff:3.500A) Processing helix chain 'N' and resid 476 through 489 removed outlier: 3.981A pdb=" N ALA N 480 " --> pdb=" O THR N 476 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA N 482 " --> pdb=" O GLY N 478 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLY N 486 " --> pdb=" O ALA N 482 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU N 487 " --> pdb=" O LEU N 483 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N CYS N 488 " --> pdb=" O GLY N 484 " (cutoff:3.500A) Processing helix chain 'N' and resid 494 through 508 removed outlier: 3.725A pdb=" N ILE N 498 " --> pdb=" O LYS N 494 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N HIS N 499 " --> pdb=" O PRO N 495 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N SER N 505 " --> pdb=" O MET N 501 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN N 506 " --> pdb=" O PHE N 502 " (cutoff:3.500A) Processing helix chain 'N' and resid 510 through 524 Processing helix chain 'N' and resid 528 through 531 Processing helix chain 'N' and resid 532 through 542 removed outlier: 3.622A pdb=" N LYS N 538 " --> pdb=" O ASP N 534 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER N 542 " --> pdb=" O LYS N 538 " (cutoff:3.500A) Processing helix chain 'N' and resid 544 through 550 removed outlier: 3.745A pdb=" N GLY N 550 " --> pdb=" O LEU N 546 " (cutoff:3.500A) Processing helix chain 'N' and resid 550 through 559 Processing helix chain 'N' and resid 564 through 578 removed outlier: 3.789A pdb=" N ALA N 575 " --> pdb=" O LEU N 571 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N VAL N 576 " --> pdb=" O LEU N 572 " (cutoff:3.500A) Processing helix chain 'N' and resid 580 through 595 removed outlier: 3.559A pdb=" N VAL N 588 " --> pdb=" O ARG N 584 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA N 590 " --> pdb=" O ALA N 586 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N LEU N 591 " --> pdb=" O ALA N 587 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N GLY N 592 " --> pdb=" O VAL N 588 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N PHE N 593 " --> pdb=" O ILE N 589 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N VAL N 594 " --> pdb=" O ALA N 590 " (cutoff:3.500A) Processing helix chain 'N' and resid 601 through 610 removed outlier: 4.187A pdb=" N LEU N 608 " --> pdb=" O ARG N 604 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU N 609 " --> pdb=" O ILE N 605 " (cutoff:3.500A) Processing helix chain 'N' and resid 616 through 630 removed outlier: 3.726A pdb=" N GLY N 620 " --> pdb=" O HIS N 616 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N THR N 621 " --> pdb=" O VAL N 617 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ALA N 622 " --> pdb=" O ARG N 618 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N PHE N 623 " --> pdb=" O CYS N 619 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N ALA N 628 " --> pdb=" O ALA N 624 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N CYS N 629 " --> pdb=" O LEU N 625 " (cutoff:3.500A) Processing helix chain 'N' and resid 635 through 642 removed outlier: 4.094A pdb=" N ASP N 639 " --> pdb=" O GLN N 635 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N VAL N 640 " --> pdb=" O SER N 636 " (cutoff:3.500A) Processing helix chain 'N' and resid 643 through 647 removed outlier: 3.516A pdb=" N ASP N 647 " --> pdb=" O LEU N 644 " (cutoff:3.500A) Processing helix chain 'N' and resid 649 through 664 removed outlier: 3.583A pdb=" N MET N 662 " --> pdb=" O ILE N 658 " (cutoff:3.500A) Processing helix chain 'N' and resid 674 through 688 removed outlier: 3.546A pdb=" N PHE N 682 " --> pdb=" O ILE N 678 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N LEU N 683 " --> pdb=" O ASN N 679 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ILE N 686 " --> pdb=" O PHE N 682 " (cutoff:3.500A) Processing helix chain 'N' and resid 692 through 707 removed outlier: 3.595A pdb=" N ALA N 699 " --> pdb=" O ALA N 695 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N CYS N 700 " --> pdb=" O LYS N 696 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N MET N 706 " --> pdb=" O ALA N 702 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ASN N 707 " --> pdb=" O GLN N 703 " (cutoff:3.500A) Processing helix chain 'N' and resid 726 through 736 Processing helix chain 'N' and resid 745 through 751 removed outlier: 3.603A pdb=" N SER N 750 " --> pdb=" O HIS N 747 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU N 751 " --> pdb=" O PHE N 748 " (cutoff:3.500A) Processing helix chain 'N' and resid 877 through 882 removed outlier: 3.633A pdb=" N ARG N 880 " --> pdb=" O GLN N 877 " (cutoff:3.500A) Processing helix chain 'N' and resid 919 through 923 removed outlier: 3.826A pdb=" N GLN N 922 " --> pdb=" O THR N 919 " (cutoff:3.500A) Processing helix chain 'O' and resid 2 through 15 removed outlier: 4.135A pdb=" N ASP O 8 " --> pdb=" O ASN O 4 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N THR O 9 " --> pdb=" O HIS O 5 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N SER O 12 " --> pdb=" O ASP O 8 " (cutoff:3.500A) Processing helix chain 'O' and resid 29 through 34 removed outlier: 3.667A pdb=" N PHE O 32 " --> pdb=" O PHE O 29 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N TYR O 33 " --> pdb=" O GLU O 30 " (cutoff:3.500A) Processing helix chain 'O' and resid 44 through 50 removed outlier: 4.269A pdb=" N PHE O 49 " --> pdb=" O LEU O 45 " (cutoff:3.500A) Processing helix chain 'O' and resid 61 through 64 Processing helix chain 'O' and resid 65 through 73 removed outlier: 4.365A pdb=" N ASP O 71 " --> pdb=" O SER O 67 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE O 73 " --> pdb=" O PHE O 69 " (cutoff:3.500A) Processing helix chain 'O' and resid 76 through 81 Processing helix chain 'O' and resid 82 through 90 removed outlier: 4.249A pdb=" N LYS O 87 " --> pdb=" O ALA O 84 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS O 90 " --> pdb=" O LYS O 87 " (cutoff:3.500A) Processing helix chain 'O' and resid 98 through 113 removed outlier: 3.952A pdb=" N GLN O 105 " --> pdb=" O ASP O 101 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N PHE O 106 " --> pdb=" O LEU O 102 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N LYS O 113 " --> pdb=" O LEU O 109 " (cutoff:3.500A) Processing helix chain 'O' and resid 126 through 138 removed outlier: 4.108A pdb=" N ASP O 130 " --> pdb=" O ILE O 126 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N GLU O 132 " --> pdb=" O LEU O 128 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ILE O 133 " --> pdb=" O ILE O 129 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N ALA O 134 " --> pdb=" O ASP O 130 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N ARG O 135 " --> pdb=" O SER O 131 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR O 137 " --> pdb=" O ILE O 133 " (cutoff:3.500A) Processing helix chain 'O' and resid 142 through 160 removed outlier: 3.682A pdb=" N ASP O 148 " --> pdb=" O VAL O 144 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N LEU O 149 " --> pdb=" O LYS O 145 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N ASP O 152 " --> pdb=" O ASP O 148 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LEU O 153 " --> pdb=" O LEU O 149 " (cutoff:3.500A) Processing helix chain 'O' and resid 165 through 182 removed outlier: 3.827A pdb=" N THR O 174 " --> pdb=" O SER O 170 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N GLN O 177 " --> pdb=" O SER O 173 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE O 179 " --> pdb=" O ASN O 175 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LYS O 182 " --> pdb=" O TYR O 178 " (cutoff:3.500A) Processing helix chain 'O' and resid 184 through 194 removed outlier: 4.034A pdb=" N PHE O 188 " --> pdb=" O ASP O 184 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LEU O 194 " --> pdb=" O TYR O 190 " (cutoff:3.500A) Processing helix chain 'O' and resid 206 through 224 removed outlier: 3.694A pdb=" N GLN O 211 " --> pdb=" O LEU O 207 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLN O 212 " --> pdb=" O ALA O 208 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ASP O 216 " --> pdb=" O GLN O 212 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALA O 221 " --> pdb=" O LEU O 217 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N LEU O 223 " --> pdb=" O ILE O 219 " (cutoff:3.500A) Processing helix chain 'O' and resid 230 through 236 Processing helix chain 'O' and resid 238 through 242 Processing helix chain 'O' and resid 249 through 258 removed outlier: 3.959A pdb=" N ASN O 256 " --> pdb=" O PHE O 252 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU O 258 " --> pdb=" O LEU O 254 " (cutoff:3.500A) Processing helix chain 'O' and resid 263 through 270 removed outlier: 3.816A pdb=" N LEU O 269 " --> pdb=" O LYS O 265 " (cutoff:3.500A) Processing helix chain 'O' and resid 271 through 276 removed outlier: 4.060A pdb=" N SER O 275 " --> pdb=" O LYS O 271 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS O 276 " --> pdb=" O VAL O 272 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 271 through 276' Processing helix chain 'O' and resid 277 through 294 removed outlier: 4.337A pdb=" N ALA O 281 " --> pdb=" O ILE O 277 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N SER O 285 " --> pdb=" O ALA O 281 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N PHE O 286 " --> pdb=" O GLN O 282 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU O 287 " --> pdb=" O HIS O 283 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG O 288 " --> pdb=" O GLU O 284 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE O 291 " --> pdb=" O LEU O 287 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N CYS O 292 " --> pdb=" O ARG O 288 " (cutoff:3.500A) Processing helix chain 'O' and resid 309 through 318 removed outlier: 3.586A pdb=" N ILE O 313 " --> pdb=" O SER O 309 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ALA O 316 " --> pdb=" O ASP O 312 " (cutoff:3.500A) Processing helix chain 'O' and resid 320 through 334 removed outlier: 3.702A pdb=" N GLU O 325 " --> pdb=" O LYS O 321 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N HIS O 326 " --> pdb=" O ASP O 322 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N MET O 329 " --> pdb=" O GLU O 325 " (cutoff:3.500A) Processing helix chain 'O' and resid 361 through 379 removed outlier: 4.347A pdb=" N LYS O 365 " --> pdb=" O ASP O 361 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASP O 368 " --> pdb=" O THR O 364 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ARG O 369 " --> pdb=" O LYS O 365 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N GLN O 376 " --> pdb=" O GLU O 372 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL O 377 " --> pdb=" O TRP O 373 " (cutoff:3.500A) Processing helix chain 'O' and resid 379 through 386 Processing helix chain 'P' and resid 13 through 18 removed outlier: 3.549A pdb=" N LEU P 17 " --> pdb=" O TYR P 13 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N LYS P 18 " --> pdb=" O SER P 14 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 13 through 18' Processing helix chain 'P' and resid 19 through 25 removed outlier: 3.795A pdb=" N LYS P 23 " --> pdb=" O GLU P 19 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ILE P 24 " --> pdb=" O GLU P 20 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N ASP P 25 " --> pdb=" O PHE P 21 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 19 through 25' Processing helix chain 'P' and resid 32 through 37 removed outlier: 3.544A pdb=" N ASP P 37 " --> pdb=" O ASN P 33 " (cutoff:3.500A) Processing helix chain 'P' and resid 37 through 42 removed outlier: 4.059A pdb=" N VAL P 41 " --> pdb=" O ASP P 37 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU P 42 " --> pdb=" O GLN P 38 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 37 through 42' Processing helix chain 'P' and resid 57 through 67 removed outlier: 3.661A pdb=" N VAL P 63 " --> pdb=" O LEU P 59 " (cutoff:3.500A) Processing helix chain 'P' and resid 71 through 85 removed outlier: 3.744A pdb=" N LEU P 75 " --> pdb=" O LYS P 71 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N THR P 80 " --> pdb=" O ASN P 76 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU P 81 " --> pdb=" O GLU P 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU P 82 " --> pdb=" O GLN P 78 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N SER P 83 " --> pdb=" O LEU P 79 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS P 85 " --> pdb=" O LEU P 81 " (cutoff:3.500A) Processing helix chain 'P' and resid 89 through 108 removed outlier: 3.617A pdb=" N MET P 96 " --> pdb=" O SER P 92 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLU P 102 " --> pdb=" O GLN P 98 " (cutoff:3.500A) Processing helix chain 'P' and resid 109 through 112 removed outlier: 3.818A pdb=" N LEU P 112 " --> pdb=" O SER P 109 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 109 through 112' Processing helix chain 'P' and resid 113 through 122 removed outlier: 3.717A pdb=" N ILE P 119 " --> pdb=" O ARG P 115 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU P 120 " --> pdb=" O ILE P 116 " (cutoff:3.500A) Processing helix chain 'P' and resid 122 through 127 removed outlier: 3.688A pdb=" N THR P 126 " --> pdb=" O ILE P 122 " (cutoff:3.500A) Processing helix chain 'P' and resid 133 through 151 removed outlier: 3.533A pdb=" N ALA P 137 " --> pdb=" O GLU P 133 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N THR P 140 " --> pdb=" O ARG P 136 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ASP P 142 " --> pdb=" O ARG P 138 " (cutoff:3.500A) Processing helix chain 'P' and resid 153 through 162 Processing helix chain 'P' and resid 163 through 168 removed outlier: 3.697A pdb=" N TYR P 168 " --> pdb=" O GLN P 164 " (cutoff:3.500A) Processing helix chain 'P' and resid 172 through 191 removed outlier: 3.863A pdb=" N LYS P 176 " --> pdb=" O GLU P 172 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N GLN P 178 " --> pdb=" O SER P 174 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU P 181 " --> pdb=" O ILE P 177 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N GLU P 182 " --> pdb=" O GLN P 178 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N SER P 187 " --> pdb=" O GLN P 183 " (cutoff:3.500A) Processing helix chain 'P' and resid 192 through 200 removed outlier: 3.585A pdb=" N ALA P 196 " --> pdb=" O ASP P 192 " (cutoff:3.500A) Processing helix chain 'P' and resid 202 through 210 removed outlier: 3.831A pdb=" N LYS P 206 " --> pdb=" O LYS P 202 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N PHE P 208 " --> pdb=" O LEU P 204 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N LYS P 209 " --> pdb=" O LYS P 205 " (cutoff:3.500A) Processing helix chain 'P' and resid 213 through 227 removed outlier: 3.571A pdb=" N LYS P 217 " --> pdb=" O TYR P 213 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N VAL P 225 " --> pdb=" O TYR P 221 " (cutoff:3.500A) Processing helix chain 'P' and resid 227 through 232 removed outlier: 4.025A pdb=" N LYS P 231 " --> pdb=" O ILE P 227 " (cutoff:3.500A) Processing helix chain 'P' and resid 233 through 241 removed outlier: 3.502A pdb=" N VAL P 237 " --> pdb=" O GLU P 233 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLN P 239 " --> pdb=" O LEU P 235 " (cutoff:3.500A) Processing helix chain 'P' and resid 241 through 248 removed outlier: 3.930A pdb=" N GLN P 246 " --> pdb=" O GLN P 242 " (cutoff:3.500A) Processing helix chain 'P' and resid 253 through 270 Proline residue: P 259 - end of helix Processing helix chain 'P' and resid 278 through 283 removed outlier: 4.521A pdb=" N HIS P 282 " --> pdb=" O ASN P 278 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LYS P 283 " --> pdb=" O ASP P 279 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 278 through 283' Processing helix chain 'P' and resid 290 through 306 removed outlier: 3.563A pdb=" N SER P 295 " --> pdb=" O LYS P 291 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LYS P 301 " --> pdb=" O GLU P 297 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N PHE P 303 " --> pdb=" O LEU P 299 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N THR P 304 " --> pdb=" O VAL P 300 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N THR P 305 " --> pdb=" O LYS P 301 " (cutoff:3.500A) Processing helix chain 'P' and resid 310 through 318 removed outlier: 3.727A pdb=" N LYS P 316 " --> pdb=" O PRO P 312 " (cutoff:3.500A) Processing helix chain 'P' and resid 334 through 356 removed outlier: 3.660A pdb=" N ARG P 344 " --> pdb=" O ASP P 340 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N GLU P 355 " --> pdb=" O ARG P 351 " (cutoff:3.500A) Processing helix chain 'P' and resid 362 through 369 removed outlier: 3.876A pdb=" N GLU P 367 " --> pdb=" O LEU P 363 " (cutoff:3.500A) Processing helix chain 'P' and resid 372 through 386 removed outlier: 3.976A pdb=" N GLU P 377 " --> pdb=" O GLU P 373 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR P 378 " --> pdb=" O SER P 374 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N TYR P 379 " --> pdb=" O GLN P 375 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE P 380 " --> pdb=" O THR P 376 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASP P 382 " --> pdb=" O THR P 378 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU P 383 " --> pdb=" O TYR P 379 " (cutoff:3.500A) Processing helix chain 'P' and resid 410 through 415 removed outlier: 3.892A pdb=" N TRP P 415 " --> pdb=" O LEU P 411 " (cutoff:3.500A) Processing helix chain 'P' and resid 416 through 418 No H-bonds generated for 'chain 'P' and resid 416 through 418' Processing helix chain 'P' and resid 424 through 442 removed outlier: 4.333A pdb=" N THR P 434 " --> pdb=" O GLY P 430 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLU P 437 " --> pdb=" O ILE P 433 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N MET P 439 " --> pdb=" O LYS P 435 " (cutoff:3.500A) Processing helix chain 'Q' and resid 5 through 11 removed outlier: 3.555A pdb=" N GLU Q 9 " --> pdb=" O GLY Q 5 " (cutoff:3.500A) Processing helix chain 'Q' and resid 13 through 18 Processing helix chain 'Q' and resid 19 through 33 removed outlier: 3.857A pdb=" N ALA Q 23 " --> pdb=" O GLN Q 19 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLN Q 25 " --> pdb=" O ASN Q 21 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N VAL Q 26 " --> pdb=" O GLU Q 22 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N TYR Q 27 " --> pdb=" O ALA Q 23 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU Q 31 " --> pdb=" O TYR Q 27 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASP Q 32 " --> pdb=" O LEU Q 28 " (cutoff:3.500A) Processing helix chain 'Q' and resid 50 through 69 removed outlier: 3.854A pdb=" N THR Q 56 " --> pdb=" O ASN Q 52 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLU Q 60 " --> pdb=" O THR Q 56 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLN Q 63 " --> pdb=" O LEU Q 59 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LEU Q 64 " --> pdb=" O GLU Q 60 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL Q 66 " --> pdb=" O GLY Q 62 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N THR Q 67 " --> pdb=" O GLN Q 63 " (cutoff:3.500A) Processing helix chain 'Q' and resid 70 through 78 removed outlier: 4.480A pdb=" N GLU Q 76 " --> pdb=" O ASP Q 72 " (cutoff:3.500A) Processing helix chain 'Q' and resid 81 through 86 removed outlier: 3.590A pdb=" N MET Q 86 " --> pdb=" O THR Q 82 " (cutoff:3.500A) Processing helix chain 'Q' and resid 92 through 107 removed outlier: 4.477A pdb=" N VAL Q 96 " --> pdb=" O LYS Q 92 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS Q 98 " --> pdb=" O VAL Q 94 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N THR Q 99 " --> pdb=" O LYS Q 95 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N PHE Q 104 " --> pdb=" O LEU Q 100 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLU Q 105 " --> pdb=" O ILE Q 101 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N GLN Q 106 " --> pdb=" O GLU Q 102 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL Q 107 " --> pdb=" O LYS Q 103 " (cutoff:3.500A) Processing helix chain 'Q' and resid 110 through 119 removed outlier: 3.675A pdb=" N GLN Q 114 " --> pdb=" O SER Q 110 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N CYS Q 118 " --> pdb=" O GLN Q 114 " (cutoff:3.500A) Processing helix chain 'Q' and resid 120 through 128 removed outlier: 3.537A pdb=" N PHE Q 124 " --> pdb=" O SER Q 121 " (cutoff:3.500A) removed outlier: 5.708A pdb=" N ALA Q 125 " --> pdb=" O ILE Q 122 " (cutoff:3.500A) removed outlier: 6.097A pdb=" N LYS Q 126 " --> pdb=" O GLU Q 123 " (cutoff:3.500A) Processing helix chain 'Q' and resid 129 through 134 removed outlier: 4.384A pdb=" N LEU Q 133 " --> pdb=" O LYS Q 129 " (cutoff:3.500A) Processing helix chain 'Q' and resid 134 through 148 removed outlier: 3.534A pdb=" N LYS Q 140 " --> pdb=" O SER Q 136 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N TYR Q 146 " --> pdb=" O ALA Q 142 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N GLN Q 147 " --> pdb=" O THR Q 143 " (cutoff:3.500A) Processing helix chain 'Q' and resid 151 through 162 removed outlier: 3.531A pdb=" N LEU Q 157 " --> pdb=" O ASP Q 153 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP Q 160 " --> pdb=" O ALA Q 156 " (cutoff:3.500A) Processing helix chain 'Q' and resid 163 through 165 No H-bonds generated for 'chain 'Q' and resid 163 through 165' Processing helix chain 'Q' and resid 173 through 188 removed outlier: 3.916A pdb=" N LYS Q 187 " --> pdb=" O LYS Q 183 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LEU Q 188 " --> pdb=" O VAL Q 184 " (cutoff:3.500A) Processing helix chain 'Q' and resid 190 through 205 removed outlier: 3.662A pdb=" N SER Q 194 " --> pdb=" O ASN Q 190 " (cutoff:3.500A) Processing helix chain 'Q' and resid 211 through 226 removed outlier: 3.698A pdb=" N ASP Q 219 " --> pdb=" O VAL Q 215 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU Q 225 " --> pdb=" O MET Q 221 " (cutoff:3.500A) Processing helix chain 'Q' and resid 234 through 248 removed outlier: 3.923A pdb=" N TYR Q 238 " --> pdb=" O THR Q 234 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N PHE Q 239 " --> pdb=" O ALA Q 235 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N SER Q 242 " --> pdb=" O TYR Q 238 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLU Q 244 " --> pdb=" O PHE Q 240 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASN Q 248 " --> pdb=" O GLU Q 244 " (cutoff:3.500A) Processing helix chain 'Q' and resid 249 through 253 Processing helix chain 'Q' and resid 254 through 273 removed outlier: 3.732A pdb=" N MET Q 265 " --> pdb=" O VAL Q 261 " (cutoff:3.500A) Processing helix chain 'Q' and resid 274 through 284 removed outlier: 3.870A pdb=" N VAL Q 278 " --> pdb=" O LEU Q 274 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ILE Q 281 " --> pdb=" O ASP Q 277 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU Q 282 " --> pdb=" O VAL Q 278 " (cutoff:3.500A) Processing helix chain 'Q' and resid 284 through 289 Processing helix chain 'Q' and resid 293 through 309 removed outlier: 3.610A pdb=" N MET Q 299 " --> pdb=" O GLY Q 295 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LYS Q 300 " --> pdb=" O ILE Q 296 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASN Q 307 " --> pdb=" O ALA Q 303 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ASN Q 308 " --> pdb=" O GLU Q 304 " (cutoff:3.500A) Processing helix chain 'Q' and resid 310 through 321 removed outlier: 3.762A pdb=" N PHE Q 314 " --> pdb=" O SER Q 310 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ALA Q 317 " --> pdb=" O ASP Q 313 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N LEU Q 318 " --> pdb=" O PHE Q 314 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LYS Q 319 " --> pdb=" O ASN Q 315 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N GLN Q 320 " --> pdb=" O THR Q 316 " (cutoff:3.500A) Processing helix chain 'Q' and resid 321 through 326 Processing helix chain 'Q' and resid 328 through 352 removed outlier: 3.756A pdb=" N ASN Q 336 " --> pdb=" O ARG Q 332 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ALA Q 337 " --> pdb=" O SER Q 333 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LYS Q 349 " --> pdb=" O SER Q 345 " (cutoff:3.500A) Processing helix chain 'Q' and resid 358 through 367 Processing helix chain 'Q' and resid 369 through 383 Processing helix chain 'Q' and resid 409 through 420 removed outlier: 3.904A pdb=" N GLU Q 414 " --> pdb=" O ASP Q 410 " (cutoff:3.500A) Processing helix chain 'Q' and resid 421 through 431 removed outlier: 3.932A pdb=" N PHE Q 427 " --> pdb=" O VAL Q 423 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLU Q 428 " --> pdb=" O ASP Q 424 " (cutoff:3.500A) Processing helix chain 'R' and resid 24 through 30 Processing helix chain 'R' and resid 31 through 34 Processing helix chain 'R' and resid 40 through 57 removed outlier: 3.586A pdb=" N LYS R 44 " --> pdb=" O ILE R 40 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N PHE R 49 " --> pdb=" O GLU R 45 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N LYS R 55 " --> pdb=" O LEU R 51 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N GLU R 56 " --> pdb=" O ALA R 52 " (cutoff:3.500A) Processing helix chain 'R' and resid 59 through 70 removed outlier: 4.752A pdb=" N CYS R 67 " --> pdb=" O TYR R 63 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU R 68 " --> pdb=" O LYS R 64 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N TYR R 70 " --> pdb=" O LEU R 66 " (cutoff:3.500A) Processing helix chain 'R' and resid 95 through 110 Processing helix chain 'R' and resid 110 through 124 removed outlier: 3.563A pdb=" N GLU R 115 " --> pdb=" O LYS R 111 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N LYS R 116 " --> pdb=" O GLU R 112 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLU R 122 " --> pdb=" O GLN R 118 " (cutoff:3.500A) Processing helix chain 'R' and resid 127 through 145 removed outlier: 3.509A pdb=" N TYR R 140 " --> pdb=" O ASN R 136 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ALA R 142 " --> pdb=" O GLY R 138 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N GLN R 143 " --> pdb=" O GLU R 139 " (cutoff:3.500A) Processing helix chain 'R' and resid 147 through 159 removed outlier: 3.925A pdb=" N SER R 159 " --> pdb=" O GLY R 155 " (cutoff:3.500A) Processing helix chain 'R' and resid 163 through 181 removed outlier: 3.563A pdb=" N LYS R 167 " --> pdb=" O SER R 163 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ILE R 168 " --> pdb=" O THR R 164 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N ASP R 169 " --> pdb=" O GLY R 165 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ILE R 174 " --> pdb=" O VAL R 170 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU R 177 " --> pdb=" O THR R 173 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLY R 178 " --> pdb=" O ILE R 174 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N PHE R 179 " --> pdb=" O ALA R 175 " (cutoff:3.500A) Processing helix chain 'R' and resid 187 through 198 removed outlier: 3.920A pdb=" N ILE R 198 " --> pdb=" O VAL R 194 " (cutoff:3.500A) Processing helix chain 'R' and resid 203 through 218 removed outlier: 3.719A pdb=" N ARG R 207 " --> pdb=" O ASP R 203 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N ARG R 209 " --> pdb=" O GLU R 205 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N TYR R 210 " --> pdb=" O ARG R 206 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N TYR R 213 " --> pdb=" O ARG R 209 " (cutoff:3.500A) Processing helix chain 'R' and resid 223 through 226 Processing helix chain 'R' and resid 227 through 233 removed outlier: 3.966A pdb=" N LEU R 231 " --> pdb=" O ALA R 227 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N ASP R 233 " --> pdb=" O LYS R 229 " (cutoff:3.500A) Processing helix chain 'R' and resid 245 through 261 removed outlier: 3.614A pdb=" N ILE R 249 " --> pdb=" O SER R 245 " (cutoff:3.500A) Processing helix chain 'R' and resid 262 through 267 Processing helix chain 'R' and resid 273 through 281 removed outlier: 3.594A pdb=" N SER R 278 " --> pdb=" O PRO R 274 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N SER R 281 " --> pdb=" O LEU R 277 " (cutoff:3.500A) Processing helix chain 'R' and resid 290 through 298 Processing helix chain 'R' and resid 303 through 315 removed outlier: 3.801A pdb=" N TYR R 307 " --> pdb=" O SER R 303 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N LEU R 308 " --> pdb=" O TYR R 304 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU R 309 " --> pdb=" O PHE R 305 " (cutoff:3.500A) Processing helix chain 'R' and resid 320 through 325 removed outlier: 3.674A pdb=" N ARG R 324 " --> pdb=" O TYR R 321 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N HIS R 325 " --> pdb=" O LEU R 322 " (cutoff:3.500A) Processing helix chain 'R' and resid 326 through 343 removed outlier: 4.384A pdb=" N VAL R 330 " --> pdb=" O ALA R 326 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLU R 332 " --> pdb=" O PHE R 328 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ARG R 335 " --> pdb=" O ARG R 331 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N TYR R 338 " --> pdb=" O ARG R 334 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ALA R 339 " --> pdb=" O ARG R 335 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU R 341 " --> pdb=" O VAL R 337 " (cutoff:3.500A) Processing helix chain 'R' and resid 349 through 354 Processing helix chain 'R' and resid 360 through 372 removed outlier: 3.939A pdb=" N LYS R 370 " --> pdb=" O ASN R 366 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N PHE R 371 " --> pdb=" O ASP R 367 " (cutoff:3.500A) Processing helix chain 'R' and resid 401 through 420 removed outlier: 3.531A pdb=" N LEU R 411 " --> pdb=" O GLY R 407 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N TYR R 417 " --> pdb=" O LYS R 413 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLY R 418 " --> pdb=" O LEU R 414 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA R 420 " --> pdb=" O LYS R 416 " (cutoff:3.500A) Processing helix chain 'S' and resid 127 through 145 removed outlier: 3.669A pdb=" N CYS S 136 " --> pdb=" O ALA S 132 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N HIS S 139 " --> pdb=" O ASN S 135 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LEU S 140 " --> pdb=" O CYS S 136 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N GLN S 143 " --> pdb=" O HIS S 139 " (cutoff:3.500A) Processing helix chain 'S' and resid 153 through 162 removed outlier: 3.719A pdb=" N GLU S 157 " --> pdb=" O GLU S 153 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ARG S 160 " --> pdb=" O VAL S 156 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYS S 161 " --> pdb=" O GLU S 157 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL S 162 " --> pdb=" O PHE S 158 " (cutoff:3.500A) Processing helix chain 'S' and resid 180 through 184 Processing helix chain 'S' and resid 187 through 193 removed outlier: 3.692A pdb=" N HIS S 191 " --> pdb=" O ILE S 187 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N THR S 193 " --> pdb=" O LEU S 189 " (cutoff:3.500A) Processing helix chain 'S' and resid 204 through 220 removed outlier: 3.524A pdb=" N LEU S 218 " --> pdb=" O MET S 214 " (cutoff:3.500A) Processing helix chain 'S' and resid 227 through 244 removed outlier: 3.860A pdb=" N ALA S 231 " --> pdb=" O ASN S 227 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N LEU S 233 " --> pdb=" O THR S 229 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ILE S 234 " --> pdb=" O LYS S 230 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASN S 235 " --> pdb=" O ALA S 231 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N LEU S 236 " --> pdb=" O MET S 232 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ILE S 237 " --> pdb=" O LEU S 233 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N PHE S 241 " --> pdb=" O ILE S 237 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASN S 243 " --> pdb=" O ARG S 239 " (cutoff:3.500A) Processing helix chain 'S' and resid 249 through 258 removed outlier: 3.868A pdb=" N PHE S 253 " --> pdb=" O SER S 249 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N SER S 255 " --> pdb=" O SER S 251 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS S 256 " --> pdb=" O ASP S 252 " (cutoff:3.500A) Processing helix chain 'S' and resid 265 through 283 removed outlier: 3.967A pdb=" N ALA S 270 " --> pdb=" O SER S 266 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N ARG S 271 " --> pdb=" O SER S 267 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LEU S 276 " --> pdb=" O TYR S 272 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ASN S 280 " --> pdb=" O LEU S 276 " (cutoff:3.500A) Processing helix chain 'S' and resid 287 through 298 removed outlier: 4.187A pdb=" N GLU S 291 " --> pdb=" O SER S 287 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N TYR S 292 " --> pdb=" O THR S 288 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ALA S 295 " --> pdb=" O GLU S 291 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ILE S 297 " --> pdb=" O ILE S 293 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ARG S 298 " --> pdb=" O ILE S 294 " (cutoff:3.500A) Processing helix chain 'S' and resid 302 through 325 removed outlier: 3.790A pdb=" N PHE S 309 " --> pdb=" O LYS S 305 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N LEU S 310 " --> pdb=" O SER S 306 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN S 321 " --> pdb=" O HIS S 317 " (cutoff:3.500A) Processing helix chain 'S' and resid 331 through 337 removed outlier: 4.697A pdb=" N GLN S 335 " --> pdb=" O SER S 331 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ASN S 337 " --> pdb=" O PHE S 333 " (cutoff:3.500A) Processing helix chain 'S' and resid 338 through 355 removed outlier: 3.838A pdb=" N LEU S 342 " --> pdb=" O MET S 338 " (cutoff:3.500A) Proline residue: S 344 - end of helix Processing helix chain 'S' and resid 356 through 367 removed outlier: 3.534A pdb=" N ILE S 364 " --> pdb=" O PHE S 360 " (cutoff:3.500A) Processing helix chain 'S' and resid 367 through 374 removed outlier: 4.013A pdb=" N LYS S 373 " --> pdb=" O GLN S 369 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ASP S 374 " --> pdb=" O LEU S 370 " (cutoff:3.500A) Processing helix chain 'S' and resid 376 through 380 Processing helix chain 'S' and resid 381 through 395 removed outlier: 4.045A pdb=" N ILE S 388 " --> pdb=" O ARG S 384 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ARG S 393 " --> pdb=" O LYS S 389 " (cutoff:3.500A) Processing helix chain 'S' and resid 404 through 410 Processing helix chain 'S' and resid 413 through 418 removed outlier: 3.966A pdb=" N GLN S 417 " --> pdb=" O LEU S 413 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N THR S 418 " --> pdb=" O ASP S 414 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 413 through 418' Processing helix chain 'S' and resid 419 through 429 removed outlier: 3.677A pdb=" N ALA S 426 " --> pdb=" O MET S 422 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ARG S 428 " --> pdb=" O SER S 424 " (cutoff:3.500A) Processing helix chain 'S' and resid 458 through 470 removed outlier: 3.913A pdb=" N ASP S 462 " --> pdb=" O GLN S 458 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLU S 463 " --> pdb=" O GLN S 459 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N GLN S 470 " --> pdb=" O LYS S 466 " (cutoff:3.500A) Processing helix chain 'S' and resid 473 through 478 Processing helix chain 'T' and resid 6 through 17 removed outlier: 3.729A pdb=" N GLU T 16 " --> pdb=" O SER T 12 " (cutoff:3.500A) Processing helix chain 'T' and resid 19 through 24 removed outlier: 3.506A pdb=" N GLU T 24 " --> pdb=" O TYR T 20 " (cutoff:3.500A) Processing helix chain 'T' and resid 26 through 37 removed outlier: 3.812A pdb=" N ILE T 30 " --> pdb=" O LEU T 26 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLU T 33 " --> pdb=" O PRO T 29 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N LYS T 36 " --> pdb=" O ILE T 32 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ASN T 37 " --> pdb=" O GLU T 33 " (cutoff:3.500A) Processing helix chain 'T' and resid 54 through 70 removed outlier: 3.651A pdb=" N LYS T 59 " --> pdb=" O LEU T 55 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ARG T 60 " --> pdb=" O MET T 56 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ILE T 70 " --> pdb=" O ALA T 66 " (cutoff:3.500A) Processing helix chain 'T' and resid 74 through 86 removed outlier: 3.747A pdb=" N PHE T 78 " --> pdb=" O ASN T 74 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N GLU T 79 " --> pdb=" O PHE T 75 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ASN T 80 " --> pdb=" O ASP T 76 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLN T 84 " --> pdb=" O ASN T 80 " (cutoff:3.500A) Processing helix chain 'T' and resid 103 through 114 removed outlier: 3.516A pdb=" N SER T 107 " --> pdb=" O SER T 103 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N TYR T 109 " --> pdb=" O LEU T 105 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N LEU T 110 " --> pdb=" O ILE T 106 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N LEU T 114 " --> pdb=" O LEU T 110 " (cutoff:3.500A) Processing helix chain 'T' and resid 115 through 117 No H-bonds generated for 'chain 'T' and resid 115 through 117' Processing helix chain 'T' and resid 119 through 129 removed outlier: 4.126A pdb=" N HIS T 123 " --> pdb=" O THR T 119 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N SER T 124 " --> pdb=" O THR T 120 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLU T 125 " --> pdb=" O LYS T 121 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LEU T 126 " --> pdb=" O PHE T 122 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN T 127 " --> pdb=" O HIS T 123 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N TYR T 128 " --> pdb=" O SER T 124 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU T 129 " --> pdb=" O GLU T 125 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 119 through 129' Processing helix chain 'T' and resid 134 through 139 removed outlier: 3.507A pdb=" N ASP T 138 " --> pdb=" O LYS T 134 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ASP T 139 " --> pdb=" O ASN T 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 134 through 139' Processing helix chain 'T' and resid 143 through 155 removed outlier: 3.536A pdb=" N TRP T 151 " --> pdb=" O LYS T 147 " (cutoff:3.500A) Processing helix chain 'T' and resid 156 through 163 removed outlier: 4.014A pdb=" N ALA T 160 " --> pdb=" O SER T 156 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LEU T 163 " --> pdb=" O LYS T 159 " (cutoff:3.500A) Processing helix chain 'T' and resid 167 through 171 removed outlier: 3.944A pdb=" N ASN T 170 " --> pdb=" O GLY T 167 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ILE T 171 " --> pdb=" O SER T 168 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 167 through 171' Processing helix chain 'T' and resid 174 through 197 removed outlier: 4.077A pdb=" N ASP T 179 " --> pdb=" O ASP T 175 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N ILE T 180 " --> pdb=" O SER T 176 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN T 192 " --> pdb=" O GLU T 188 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLU T 194 " --> pdb=" O ALA T 190 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N LEU T 195 " --> pdb=" O LYS T 191 " (cutoff:3.500A) Processing helix chain 'T' and resid 201 through 209 removed outlier: 3.846A pdb=" N ILE T 205 " --> pdb=" O PRO T 201 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LYS T 206 " --> pdb=" O LEU T 202 " (cutoff:3.500A) Processing helix chain 'T' and resid 213 through 224 removed outlier: 3.665A pdb=" N GLU T 223 " --> pdb=" O LYS T 219 " (cutoff:3.500A) Processing helix chain 'T' and resid 255 through 272 removed outlier: 3.512A pdb=" N ILE T 260 " --> pdb=" O LYS T 256 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLU T 261 " --> pdb=" O THR T 257 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N MET T 264 " --> pdb=" O ILE T 260 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N ALA T 267 " --> pdb=" O ALA T 263 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE T 268 " --> pdb=" O MET T 264 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N SER T 269 " --> pdb=" O ASP T 265 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU T 271 " --> pdb=" O ALA T 267 " (cutoff:3.500A) Processing helix chain 'U' and resid 11 through 25 removed outlier: 3.591A pdb=" N LEU U 19 " --> pdb=" O LEU U 15 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N HIS U 21 " --> pdb=" O SER U 17 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N TYR U 22 " --> pdb=" O ALA U 18 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N GLU U 23 " --> pdb=" O LEU U 19 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N THR U 25 " --> pdb=" O HIS U 21 " (cutoff:3.500A) Processing helix chain 'U' and resid 69 through 80 removed outlier: 3.716A pdb=" N ILE U 73 " --> pdb=" O ASP U 69 " (cutoff:3.500A) Processing helix chain 'U' and resid 81 through 83 No H-bonds generated for 'chain 'U' and resid 81 through 83' Processing helix chain 'U' and resid 100 through 106 removed outlier: 3.976A pdb=" N LEU U 104 " --> pdb=" O ARG U 100 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LYS U 105 " --> pdb=" O ALA U 101 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ILE U 106 " --> pdb=" O SER U 102 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 100 through 106' Processing helix chain 'U' and resid 164 through 175 removed outlier: 3.612A pdb=" N VAL U 171 " --> pdb=" O GLU U 167 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLU U 172 " --> pdb=" O GLU U 168 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU U 174 " --> pdb=" O GLY U 170 " (cutoff:3.500A) Processing helix chain 'U' and resid 189 through 215 removed outlier: 4.059A pdb=" N LEU U 200 " --> pdb=" O SER U 196 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLN U 201 " --> pdb=" O LEU U 197 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ILE U 215 " --> pdb=" O LEU U 211 " (cutoff:3.500A) Processing helix chain 'U' and resid 224 through 235 removed outlier: 3.689A pdb=" N LYS U 228 " --> pdb=" O THR U 224 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LEU U 229 " --> pdb=" O ILE U 225 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VAL U 232 " --> pdb=" O LYS U 228 " (cutoff:3.500A) Processing helix chain 'U' and resid 262 through 308 removed outlier: 4.314A pdb=" N VAL U 267 " --> pdb=" O LYS U 263 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N LYS U 268 " --> pdb=" O ALA U 264 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ASP U 271 " --> pdb=" O VAL U 267 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL U 275 " --> pdb=" O ASP U 271 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASP U 290 " --> pdb=" O ILE U 286 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LEU U 291 " --> pdb=" O ALA U 287 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE U 301 " --> pdb=" O GLN U 297 " (cutoff:3.500A) Processing helix chain 'V' and resid 30 through 41 removed outlier: 3.725A pdb=" N LEU V 34 " --> pdb=" O SER V 30 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEU V 35 " --> pdb=" O SER V 31 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N MET V 37 " --> pdb=" O ALA V 33 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LEU V 38 " --> pdb=" O LEU V 34 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLY V 41 " --> pdb=" O MET V 37 " (cutoff:3.500A) Processing helix chain 'V' and resid 84 through 98 removed outlier: 4.215A pdb=" N MET V 94 " --> pdb=" O LYS V 90 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU V 95 " --> pdb=" O MET V 91 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N LYS V 96 " --> pdb=" O MET V 92 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N GLN V 97 " --> pdb=" O ASP V 93 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N THR V 98 " --> pdb=" O MET V 94 " (cutoff:3.500A) Processing helix chain 'V' and resid 123 through 133 removed outlier: 4.577A pdb=" N LYS V 127 " --> pdb=" O VAL V 123 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N SER V 128 " --> pdb=" O ASN V 124 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N GLN V 131 " --> pdb=" O LYS V 127 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N LEU V 132 " --> pdb=" O SER V 128 " (cutoff:3.500A) Processing helix chain 'V' and resid 206 through 217 removed outlier: 3.538A pdb=" N MET V 212 " --> pdb=" O LYS V 208 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LEU V 213 " --> pdb=" O GLU V 209 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N MET V 214 " --> pdb=" O THR V 210 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N ASN V 215 " --> pdb=" O LYS V 211 " (cutoff:3.500A) Processing helix chain 'V' and resid 230 through 237 removed outlier: 3.627A pdb=" N ASN V 237 " --> pdb=" O LYS V 233 " (cutoff:3.500A) Processing helix chain 'V' and resid 237 through 262 removed outlier: 3.652A pdb=" N SER V 243 " --> pdb=" O ALA V 239 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LYS V 246 " --> pdb=" O LYS V 242 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ILE V 247 " --> pdb=" O SER V 243 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ALA V 248 " --> pdb=" O MET V 244 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N LYS V 253 " --> pdb=" O GLU V 249 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N ARG V 254 " --> pdb=" O GLN V 250 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ILE V 255 " --> pdb=" O TYR V 251 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLU V 256 " --> pdb=" O SER V 252 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N THR V 262 " --> pdb=" O GLU V 258 " (cutoff:3.500A) Processing helix chain 'V' and resid 275 through 293 removed outlier: 3.956A pdb=" N HIS V 279 " --> pdb=" O ASP V 275 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N GLU V 286 " --> pdb=" O GLU V 282 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N THR V 287 " --> pdb=" O THR V 283 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ILE V 292 " --> pdb=" O LEU V 288 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL V 293 " --> pdb=" O GLU V 289 " (cutoff:3.500A) Processing helix chain 'V' and resid 295 through 302 removed outlier: 4.003A pdb=" N VAL V 300 " --> pdb=" O LEU V 296 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N SER V 302 " --> pdb=" O ALA V 298 " (cutoff:3.500A) Processing helix chain 'W' and resid 13 through 18 removed outlier: 3.919A pdb=" N ARG W 17 " --> pdb=" O GLU W 14 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ASN W 18 " --> pdb=" O TYR W 15 " (cutoff:3.500A) Processing helix chain 'W' and resid 26 through 39 removed outlier: 3.717A pdb=" N ILE W 30 " --> pdb=" O PHE W 26 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLU W 34 " --> pdb=" O ILE W 30 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N PHE W 35 " --> pdb=" O ASP W 31 " (cutoff:3.500A) Processing helix chain 'W' and resid 69 through 77 Processing helix chain 'W' and resid 86 through 100 removed outlier: 4.097A pdb=" N ALA W 90 " --> pdb=" O HIS W 86 " (cutoff:3.500A) Processing helix chain 'W' and resid 122 through 135 removed outlier: 3.528A pdb=" N ARG W 127 " --> pdb=" O ASP W 123 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LYS W 134 " --> pdb=" O LYS W 130 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ASN W 135 " --> pdb=" O THR W 131 " (cutoff:3.500A) Processing helix chain 'W' and resid 152 through 160 Processing helix chain 'W' and resid 180 through 187 removed outlier: 3.636A pdb=" N ASN W 184 " --> pdb=" O LEU W 180 " (cutoff:3.500A) Processing helix chain 'X' and resid 118 through 131 removed outlier: 3.586A pdb=" N LYS X 124 " --> pdb=" O GLU X 120 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLY X 127 " --> pdb=" O ASN X 123 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N VAL X 128 " --> pdb=" O LYS X 124 " (cutoff:3.500A) Processing helix chain 'Y' and resid 72 through 87 removed outlier: 3.594A pdb=" N LYS Y 85 " --> pdb=" O LEU Y 81 " (cutoff:3.500A) Processing helix chain 'Z' and resid 53 through 57 removed outlier: 3.635A pdb=" N LYS Z 57 " --> pdb=" O GLU Z 54 " (cutoff:3.500A) Processing helix chain 'Z' and resid 62 through 75 removed outlier: 3.718A pdb=" N ALA Z 66 " --> pdb=" O SER Z 62 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ALA Z 70 " --> pdb=" O ALA Z 66 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LEU Z 71 " --> pdb=" O SER Z 67 " (cutoff:3.500A) Processing helix chain 'Z' and resid 87 through 92 removed outlier: 3.800A pdb=" N PHE Z 91 " --> pdb=" O LYS Z 87 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LEU Z 92 " --> pdb=" O PRO Z 88 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 87 through 92' Processing helix chain 'Z' and resid 95 through 100 Processing helix chain 'Z' and resid 114 through 127 removed outlier: 4.041A pdb=" N VAL Z 118 " --> pdb=" O SER Z 114 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N LEU Z 119 " --> pdb=" O LEU Z 115 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N TYR Z 126 " --> pdb=" O LEU Z 122 " (cutoff:3.500A) Processing helix chain 'Z' and resid 133 through 139 removed outlier: 3.696A pdb=" N TYR Z 137 " --> pdb=" O ASP Z 133 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N LEU Z 139 " --> pdb=" O LEU Z 135 " (cutoff:3.500A) Processing helix chain 'Z' and resid 151 through 175 removed outlier: 4.255A pdb=" N ARG Z 155 " --> pdb=" O HIS Z 151 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N LEU Z 157 " --> pdb=" O TYR Z 153 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ALA Z 158 " --> pdb=" O ILE Z 154 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLU Z 160 " --> pdb=" O HIS Z 156 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ILE Z 161 " --> pdb=" O LEU Z 157 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLU Z 163 " --> pdb=" O LEU Z 159 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N VAL Z 164 " --> pdb=" O GLU Z 160 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ASP Z 175 " --> pdb=" O LYS Z 171 " (cutoff:3.500A) Processing helix chain 'Z' and resid 200 through 206 removed outlier: 3.951A pdb=" N CYS Z 204 " --> pdb=" O THR Z 200 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LEU Z 205 " --> pdb=" O LEU Z 201 " (cutoff:3.500A) Processing helix chain 'Z' and resid 207 through 215 removed outlier: 3.517A pdb=" N PHE Z 211 " --> pdb=" O ILE Z 207 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N LYS Z 213 " --> pdb=" O PRO Z 209 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N HIS Z 214 " --> pdb=" O TYR Z 210 " (cutoff:3.500A) Processing helix chain 'Z' and resid 216 through 228 removed outlier: 4.183A pdb=" N ASP Z 222 " --> pdb=" O GLU Z 218 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LEU Z 223 " --> pdb=" O ASP Z 219 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLU Z 226 " --> pdb=" O ASP Z 222 " (cutoff:3.500A) Processing helix chain 'Z' and resid 231 through 237 removed outlier: 3.919A pdb=" N GLN Z 235 " --> pdb=" O ASP Z 231 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N VAL Z 237 " --> pdb=" O LEU Z 233 " (cutoff:3.500A) Processing helix chain 'Z' and resid 243 through 253 removed outlier: 3.868A pdb=" N MET Z 249 " --> pdb=" O VAL Z 245 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL Z 250 " --> pdb=" O CYS Z 246 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N ALA Z 251 " --> pdb=" O GLN Z 247 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N CYS Z 252 " --> pdb=" O TYR Z 248 " (cutoff:3.500A) Processing helix chain 'Z' and resid 263 through 268 removed outlier: 3.971A pdb=" N THR Z 267 " --> pdb=" O ALA Z 263 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ALA Z 268 " --> pdb=" O PHE Z 264 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 263 through 268' Processing helix chain 'Z' and resid 268 through 273 removed outlier: 3.584A pdb=" N TYR Z 272 " --> pdb=" O ALA Z 268 " (cutoff:3.500A) Processing helix chain 'Z' and resid 290 through 300 removed outlier: 3.624A pdb=" N ARG Z 295 " --> pdb=" O GLU Z 291 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N VAL Z 297 " --> pdb=" O MET Z 293 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N PHE Z 298 " --> pdb=" O ILE Z 294 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ASP Z 299 " --> pdb=" O ARG Z 295 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N ALA Z 300 " --> pdb=" O SER Z 296 " (cutoff:3.500A) Processing helix chain 'Z' and resid 303 through 316 removed outlier: 3.554A pdb=" N HIS Z 307 " --> pdb=" O ASP Z 303 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LYS Z 308 " --> pdb=" O PRO Z 304 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLN Z 309 " --> pdb=" O VAL Z 305 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ALA Z 311 " --> pdb=" O HIS Z 307 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N TYR Z 312 " --> pdb=" O LYS Z 308 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ILE Z 313 " --> pdb=" O GLN Z 309 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LEU Z 314 " --> pdb=" O LEU Z 310 " (cutoff:3.500A) Processing helix chain 'Z' and resid 342 through 350 removed outlier: 3.816A pdb=" N ASN Z 347 " --> pdb=" O ALA Z 343 " (cutoff:3.500A) Processing helix chain 'Z' and resid 352 through 366 removed outlier: 3.876A pdb=" N ASP Z 356 " --> pdb=" O LYS Z 352 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N ASP Z 363 " --> pdb=" O LYS Z 359 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N ASN Z 364 " --> pdb=" O SER Z 360 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N SER Z 365 " --> pdb=" O HIS Z 361 " (cutoff:3.500A) Processing helix chain 'Z' and resid 376 through 391 removed outlier: 4.524A pdb=" N ALA Z 382 " --> pdb=" O GLN Z 378 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N VAL Z 386 " --> pdb=" O ALA Z 382 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N ASN Z 387 " --> pdb=" O SER Z 383 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLY Z 388 " --> pdb=" O SER Z 384 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N PHE Z 389 " --> pdb=" O PHE Z 385 " (cutoff:3.500A) Processing helix chain 'Z' and resid 397 through 403 removed outlier: 3.777A pdb=" N ASN Z 403 " --> pdb=" O LEU Z 399 " (cutoff:3.500A) Processing helix chain 'Z' and resid 404 through 409 removed outlier: 3.791A pdb=" N TYR Z 408 " --> pdb=" O ASP Z 404 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LYS Z 409 " --> pdb=" O ASN Z 405 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 404 through 409' Processing helix chain 'Z' and resid 412 through 424 removed outlier: 4.163A pdb=" N THR Z 416 " --> pdb=" O GLY Z 412 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N SER Z 417 " --> pdb=" O ASP Z 413 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N SER Z 421 " --> pdb=" O SER Z 417 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ILE Z 422 " --> pdb=" O ALA Z 418 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N SER Z 424 " --> pdb=" O ALA Z 420 " (cutoff:3.500A) Processing helix chain 'Z' and resid 434 through 438 removed outlier: 4.064A pdb=" N LYS Z 438 " --> pdb=" O GLN Z 435 " (cutoff:3.500A) Processing helix chain 'Z' and resid 444 through 459 removed outlier: 3.972A pdb=" N GLY Z 450 " --> pdb=" O GLU Z 446 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N ALA Z 451 " --> pdb=" O VAL Z 447 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N LEU Z 452 " --> pdb=" O LYS Z 448 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N LEU Z 453 " --> pdb=" O ALA Z 449 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE Z 457 " --> pdb=" O LEU Z 453 " (cutoff:3.500A) Processing helix chain 'Z' and resid 470 through 476 removed outlier: 4.223A pdb=" N LEU Z 474 " --> pdb=" O ALA Z 470 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ASP Z 476 " --> pdb=" O LEU Z 472 " (cutoff:3.500A) Processing helix chain 'Z' and resid 483 through 497 removed outlier: 4.215A pdb=" N ILE Z 495 " --> pdb=" O LEU Z 491 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ALA Z 496 " --> pdb=" O GLY Z 492 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N PHE Z 497 " --> pdb=" O LEU Z 493 " (cutoff:3.500A) Processing helix chain 'Z' and resid 502 through 516 removed outlier: 3.955A pdb=" N LEU Z 506 " --> pdb=" O ASN Z 502 " (cutoff:3.500A) Proline residue: Z 511 - end of helix removed outlier: 4.289A pdb=" N SER Z 515 " --> pdb=" O PRO Z 511 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N THR Z 516 " --> pdb=" O ILE Z 512 " (cutoff:3.500A) Processing helix chain 'Z' and resid 525 through 535 Processing helix chain 'Z' and resid 540 through 553 Processing helix chain 'Z' and resid 559 through 570 removed outlier: 3.634A pdb=" N VAL Z 563 " --> pdb=" O LYS Z 559 " (cutoff:3.500A) Processing helix chain 'Z' and resid 581 through 589 removed outlier: 3.802A pdb=" N GLU Z 586 " --> pdb=" O ASP Z 582 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N THR Z 587 " --> pdb=" O ASP Z 583 " (cutoff:3.500A) Processing helix chain 'Z' and resid 598 through 608 removed outlier: 3.517A pdb=" N LEU Z 602 " --> pdb=" O ALA Z 598 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N GLY Z 604 " --> pdb=" O GLU Z 600 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SER Z 605 " --> pdb=" O VAL Z 601 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N CYS Z 606 " --> pdb=" O LEU Z 602 " (cutoff:3.500A) Processing helix chain 'Z' and resid 613 through 616 Processing helix chain 'Z' and resid 617 through 625 removed outlier: 3.506A pdb=" N LEU Z 621 " --> pdb=" O ILE Z 617 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ARG Z 623 " --> pdb=" O ASP Z 619 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU Z 624 " --> pdb=" O LEU Z 620 " (cutoff:3.500A) Processing helix chain 'Z' and resid 737 through 748 removed outlier: 3.753A pdb=" N LEU Z 741 " --> pdb=" O ALA Z 737 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ILE Z 743 " --> pdb=" O ALA Z 739 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ALA Z 744 " --> pdb=" O VAL Z 740 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N LEU Z 745 " --> pdb=" O LEU Z 741 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LEU Z 748 " --> pdb=" O ALA Z 744 " (cutoff:3.500A) Processing helix chain 'Z' and resid 752 through 764 removed outlier: 4.033A pdb=" N MET Z 756 " --> pdb=" O ILE Z 752 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N LEU Z 758 " --> pdb=" O LYS Z 754 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N ARG Z 759 " --> pdb=" O GLU Z 755 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N HIS Z 760 " --> pdb=" O MET Z 756 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N GLY Z 762 " --> pdb=" O LEU Z 758 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N HIS Z 763 " --> pdb=" O ARG Z 759 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU Z 764 " --> pdb=" O HIS Z 760 " (cutoff:3.500A) Processing helix chain 'Z' and resid 769 through 784 removed outlier: 4.086A pdb=" N ARG Z 773 " --> pdb=" O ASN Z 769 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N VAL Z 776 " --> pdb=" O ILE Z 772 " (cutoff:3.500A) Proline residue: Z 777 - end of helix removed outlier: 4.142A pdb=" N ILE Z 782 " --> pdb=" O LEU Z 778 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N VAL Z 783 " --> pdb=" O ALA Z 779 " (cutoff:3.500A) Processing helix chain 'Z' and resid 789 through 799 removed outlier: 3.974A pdb=" N PHE Z 793 " --> pdb=" O GLN Z 789 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N THR Z 795 " --> pdb=" O LYS Z 791 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LEU Z 796 " --> pdb=" O VAL Z 792 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N THR Z 797 " --> pdb=" O PHE Z 793 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N ARG Z 798 " --> pdb=" O ASP Z 794 " (cutoff:3.500A) Processing helix chain 'Z' and resid 804 through 818 removed outlier: 3.712A pdb=" N SER Z 808 " --> pdb=" O ASP Z 804 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ILE Z 812 " --> pdb=" O SER Z 808 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N PHE Z 813 " --> pdb=" O MET Z 809 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLY Z 816 " --> pdb=" O ILE Z 812 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N CYS Z 818 " --> pdb=" O ALA Z 814 " (cutoff:3.500A) Processing helix chain 'Z' and resid 824 through 826 No H-bonds generated for 'chain 'Z' and resid 824 through 826' Processing helix chain 'Z' and resid 827 through 835 removed outlier: 3.695A pdb=" N ARG Z 832 " --> pdb=" O ALA Z 828 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N GLN Z 833 " --> pdb=" O GLN Z 829 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LEU Z 834 " --> pdb=" O LEU Z 830 " (cutoff:3.500A) Processing helix chain 'Z' and resid 841 through 856 removed outlier: 4.050A pdb=" N PHE Z 846 " --> pdb=" O GLN Z 842 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ARG Z 849 " --> pdb=" O LEU Z 845 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU Z 850 " --> pdb=" O PHE Z 846 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ALA Z 851 " --> pdb=" O ILE Z 847 " (cutoff:3.500A) Processing helix chain 'Z' and resid 874 through 887 removed outlier: 3.586A pdb=" N ILE Z 881 " --> pdb=" O THR Z 877 " (cutoff:3.500A) Processing helix chain 'Z' and resid 897 through 907 removed outlier: 3.792A pdb=" N LEU Z 900 " --> pdb=" O HIS Z 897 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N PHE Z 901 " --> pdb=" O HIS Z 898 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N TYR Z 902 " --> pdb=" O GLN Z 899 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N LEU Z 904 " --> pdb=" O PHE Z 901 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain '1' and resid 143 through 146 removed outlier: 3.672A pdb=" N VAL 1 25 " --> pdb=" O ILE 1 32 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL 1 31 " --> pdb=" O LEU 1 197 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU 1 197 " --> pdb=" O VAL 1 31 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain '1' and resid 61 through 62 removed outlier: 3.959A pdb=" N GLY 1 115 " --> pdb=" O SER 1 65 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N SER 1 65 " --> pdb=" O GLY 1 115 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain '1' and resid 61 through 62 removed outlier: 3.726A pdb=" N GLY 1 120 " --> pdb=" O GLU 1 128 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N GLU 1 128 " --> pdb=" O GLY 1 120 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N VAL 1 129 " --> pdb=" O LEU 1 141 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain '2' and resid 156 through 157 removed outlier: 3.561A pdb=" N ILE 2 32 " --> pdb=" O LEU 2 156 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N THR 2 31 " --> pdb=" O ASP 2 46 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ASN 2 201 " --> pdb=" O THR 2 47 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain '2' and resid 49 through 51 removed outlier: 5.846A pdb=" N GLN 2 51 " --> pdb=" O VAL 2 55 " (cutoff:3.500A) removed outlier: 5.107A pdb=" N VAL 2 55 " --> pdb=" O GLN 2 51 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain '2' and resid 63 through 67 removed outlier: 6.828A pdb=" N LEU 2 63 " --> pdb=" O GLY 2 74 " (cutoff:3.500A) removed outlier: 7.411A pdb=" N GLY 2 74 " --> pdb=" O LEU 2 63 " (cutoff:3.500A) removed outlier: 5.754A pdb=" N ARG 2 65 " --> pdb=" O CYS 2 72 " (cutoff:3.500A) removed outlier: 7.105A pdb=" N CYS 2 72 " --> pdb=" O ARG 2 65 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N TYR 2 126 " --> pdb=" O ALA 2 75 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLY 2 131 " --> pdb=" O HIS 2 138 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N HIS 2 138 " --> pdb=" O GLY 2 131 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N SER 2 141 " --> pdb=" O ASP 2 149 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain '2' and resid 241 through 248 removed outlier: 4.994A pdb=" N LYS 2 243 " --> pdb=" O TYR 3 199 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ALA 3 185 " --> pdb=" O LEU 3 200 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N VAL 3 186 " --> pdb=" O CYS 3 25 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N CYS 3 25 " --> pdb=" O VAL 3 186 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ALA 3 14 " --> pdb=" O ILE 3 137 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain '3' and resid 29 through 31 removed outlier: 7.125A pdb=" N LEU 3 29 " --> pdb=" O VAL 3 36 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain '3' and resid 43 through 45 removed outlier: 3.712A pdb=" N PHE 3 44 " --> pdb=" O LEU 3 51 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N LEU 3 51 " --> pdb=" O PHE 3 44 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ALA 3 110 " --> pdb=" O PHE 3 50 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N GLY 3 106 " --> pdb=" O THR 3 54 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain '4' and resid 4 through 8 removed outlier: 3.545A pdb=" N VAL 4 13 " --> pdb=" O VAL 4 184 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N SER 4 17 " --> pdb=" O ILE 4 180 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG 4 190 " --> pdb=" O ILE 4 183 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain '4' and resid 36 through 39 removed outlier: 3.696A pdb=" N LEU 4 38 " --> pdb=" O THR 4 42 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N THR 4 42 " --> pdb=" O LEU 4 38 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER 4 45 " --> pdb=" O LEU 4 103 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain '5' and resid 202 through 205 removed outlier: 6.065A pdb=" N THR 5 77 " --> pdb=" O ASP 5 92 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ILE 5 88 " --> pdb=" O PHE 5 81 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ILE 5 87 " --> pdb=" O VAL 5 255 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL 5 89 " --> pdb=" O TYR 5 253 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N TYR 5 253 " --> pdb=" O VAL 5 89 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL 5 91 " --> pdb=" O ASN 5 251 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL 5 250 " --> pdb=" O ASN 5 265 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N ASN 5 265 " --> pdb=" O VAL 5 250 " (cutoff:3.500A) removed outlier: 6.196A pdb=" N LEU 5 252 " --> pdb=" O HIS 5 263 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain '5' and resid 95 through 96 removed outlier: 7.200A pdb=" N ALA 5 95 " --> pdb=" O ALA 5 102 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain '5' and resid 117 through 118 removed outlier: 3.780A pdb=" N CYS 5 177 " --> pdb=" O LEU 5 117 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLY 5 178 " --> pdb=" O THR 5 186 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N THR 5 186 " --> pdb=" O GLY 5 178 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain '5' and resid 117 through 118 removed outlier: 3.780A pdb=" N CYS 5 177 " --> pdb=" O LEU 5 117 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLY 5 178 " --> pdb=" O THR 5 186 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N THR 5 186 " --> pdb=" O GLY 5 178 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N ILE 5 187 " --> pdb=" O GLY 5 199 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLY 5 199 " --> pdb=" O ILE 5 187 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR 5 189 " --> pdb=" O LEU 5 197 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N LEU 5 197 " --> pdb=" O TYR 5 189 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain '6' and resid 155 through 157 removed outlier: 3.726A pdb=" N ARG 6 156 " --> pdb=" O GLY 6 33 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain '6' and resid 48 through 50 removed outlier: 6.911A pdb=" N ASN 6 48 " --> pdb=" O ASN 6 55 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain '6' and resid 62 through 64 removed outlier: 3.592A pdb=" N MET 6 71 " --> pdb=" O PHE 6 63 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N VAL 6 70 " --> pdb=" O ALA 6 131 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER 6 72 " --> pdb=" O ILE 6 129 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ILE 6 129 " --> pdb=" O SER 6 72 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N THR 6 128 " --> pdb=" O PHE 6 144 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N GLY 6 132 " --> pdb=" O ALA 6 140 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ALA 6 140 " --> pdb=" O GLY 6 132 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain '7' and resid 39 through 40 Processing sheet with id=AC2, first strand: chain '7' and resid 45 through 48 removed outlier: 3.671A pdb=" N ILE 7 45 " --> pdb=" O ALA 7 56 " (cutoff:3.500A) removed outlier: 5.414A pdb=" N PHE 7 228 " --> pdb=" O ASN 7 244 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain '7' and resid 75 through 77 removed outlier: 3.512A pdb=" N ALA 7 150 " --> pdb=" O VAL 7 83 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N VAL 7 149 " --> pdb=" O ARG 7 161 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ARG 7 161 " --> pdb=" O VAL 7 149 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N TYR 7 162 " --> pdb=" O TYR 7 170 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N TYR 7 170 " --> pdb=" O TYR 7 162 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'b' and resid 143 through 146 removed outlier: 3.603A pdb=" N VAL b 25 " --> pdb=" O ILE b 32 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE b 32 " --> pdb=" O VAL b 25 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL b 31 " --> pdb=" O LEU b 197 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ILE b 192 " --> pdb=" O PHE b 207 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'b' and resid 39 through 41 removed outlier: 3.720A pdb=" N ASN b 47 " --> pdb=" O THR b 39 " (cutoff:3.500A) removed outlier: 6.195A pdb=" N THR b 41 " --> pdb=" O ILE b 45 " (cutoff:3.500A) removed outlier: 4.840A pdb=" N ILE b 45 " --> pdb=" O THR b 41 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'b' and resid 53 through 54 removed outlier: 3.857A pdb=" N THR b 54 " --> pdb=" O CYS b 62 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N CYS b 62 " --> pdb=" O THR b 54 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N SER b 65 " --> pdb=" O GLY b 115 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N GLY b 115 " --> pdb=" O SER b 65 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLY b 120 " --> pdb=" O GLU b 128 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N THR b 131 " --> pdb=" O HIS b 139 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N HIS b 139 " --> pdb=" O THR b 131 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'i' and resid 156 through 157 removed outlier: 3.690A pdb=" N ILE i 32 " --> pdb=" O LEU i 156 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N THR i 31 " --> pdb=" O ASP i 46 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N VAL i 202 " --> pdb=" O ASN i 218 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ASN i 218 " --> pdb=" O VAL i 202 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'i' and resid 49 through 51 removed outlier: 5.873A pdb=" N GLN i 51 " --> pdb=" O VAL i 55 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N VAL i 55 " --> pdb=" O GLN i 51 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'i' and resid 64 through 67 removed outlier: 3.694A pdb=" N ILE i 66 " --> pdb=" O ILE i 70 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N ILE i 70 " --> pdb=" O ILE i 66 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ALA i 73 " --> pdb=" O ILE i 128 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N TYR i 126 " --> pdb=" O ALA i 75 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N SER i 141 " --> pdb=" O ASP i 149 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'i' and resid 245 through 247 removed outlier: 3.526A pdb=" N ALA h 22 " --> pdb=" O MET h 15 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'h' and resid 29 through 31 removed outlier: 6.982A pdb=" N LEU h 29 " --> pdb=" O VAL h 36 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'h' and resid 43 through 45 removed outlier: 4.285A pdb=" N PHE h 44 " --> pdb=" O LEU h 51 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N LEU h 51 " --> pdb=" O PHE h 44 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLY h 106 " --> pdb=" O THR h 54 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'g' and resid 4 through 8 removed outlier: 3.538A pdb=" N VAL g 13 " --> pdb=" O VAL g 184 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LEU g 15 " --> pdb=" O LYS g 182 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N VAL g 181 " --> pdb=" O VAL g 192 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'g' and resid 35 through 39 removed outlier: 3.705A pdb=" N LEU g 38 " --> pdb=" O THR g 42 " (cutoff:3.500A) removed outlier: 6.865A pdb=" N THR g 42 " --> pdb=" O LEU g 38 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N LEU g 103 " --> pdb=" O SER g 45 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'g' and resid 35 through 39 removed outlier: 3.705A pdb=" N LEU g 38 " --> pdb=" O THR g 42 " (cutoff:3.500A) removed outlier: 6.865A pdb=" N THR g 42 " --> pdb=" O LEU g 38 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N LEU g 103 " --> pdb=" O SER g 45 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'f' and resid 202 through 205 removed outlier: 3.950A pdb=" N VAL f 91 " --> pdb=" O ASN f 251 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASN f 251 " --> pdb=" O VAL f 91 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N LEU f 252 " --> pdb=" O GLY f 264 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N GLY f 264 " --> pdb=" O LEU f 252 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N HIS f 254 " --> pdb=" O TYR f 262 " (cutoff:3.500A) removed outlier: 5.747A pdb=" N TYR f 262 " --> pdb=" O HIS f 254 " (cutoff:3.500A) removed outlier: 5.845A pdb=" N THR f 256 " --> pdb=" O TRP f 260 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N TRP f 260 " --> pdb=" O THR f 256 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'f' and resid 116 through 118 removed outlier: 4.214A pdb=" N ILE f 187 " --> pdb=" O GLY f 199 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N TYR f 189 " --> pdb=" O LEU f 197 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N LEU f 197 " --> pdb=" O TYR f 189 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'e' and resid 155 through 157 Processing sheet with id=AE1, first strand: chain 'e' and resid 48 through 50 removed outlier: 7.213A pdb=" N ASN e 48 " --> pdb=" O ASN e 55 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'e' and resid 62 through 64 removed outlier: 3.588A pdb=" N THR e 128 " --> pdb=" O PHE e 144 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N TYR e 142 " --> pdb=" O ILE e 130 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLY e 132 " --> pdb=" O ALA e 140 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N VAL e 141 " --> pdb=" O GLU e 153 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'a' and resid 39 through 40 Processing sheet with id=AE4, first strand: chain 'a' and resid 45 through 48 removed outlier: 3.533A pdb=" N ILE a 45 " --> pdb=" O ALA a 56 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'a' and resid 75 through 78 removed outlier: 3.690A pdb=" N THR a 82 " --> pdb=" O VAL a 78 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N TYR a 170 " --> pdb=" O TYR a 162 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'A' and resid 169 through 170 removed outlier: 3.690A pdb=" N THR A 169 " --> pdb=" O ALA A 44 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL A 227 " --> pdb=" O PHE A 234 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LYS A 232 " --> pdb=" O THR A 229 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'A' and resid 72 through 74 removed outlier: 3.516A pdb=" N MET A 81 " --> pdb=" O PHE A 73 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N VAL A 144 " --> pdb=" O GLY A 80 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N SER A 145 " --> pdb=" O SER A 153 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N ILE A 154 " --> pdb=" O TYR A 166 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLY A 165 " --> pdb=" O MET B 57 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'B' and resid 161 through 162 Processing sheet with id=AE9, first strand: chain 'B' and resid 64 through 66 removed outlier: 3.502A pdb=" N SER B 65 " --> pdb=" O ALA B 73 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N ALA B 73 " --> pdb=" O SER B 65 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'C' and resid 162 through 165 removed outlier: 3.899A pdb=" N THR C 215 " --> pdb=" O LYS C 228 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N LYS C 228 " --> pdb=" O THR C 215 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'C' and resid 66 through 68 removed outlier: 3.524A pdb=" N ALA C 78 " --> pdb=" O SER C 134 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'D' and resid 35 through 37 removed outlier: 3.955A pdb=" N VAL D 42 " --> pdb=" O VAL D 215 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'D' and resid 65 through 66 removed outlier: 3.859A pdb=" N SER D 132 " --> pdb=" O SER D 76 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER D 157 " --> pdb=" O GLN D 149 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'E' and resid 169 through 173 removed outlier: 4.675A pdb=" N THR E 36 " --> pdb=" O GLU E 51 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLU E 51 " --> pdb=" O THR E 36 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL E 46 " --> pdb=" O ILE E 222 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLN E 218 " --> pdb=" O VAL E 50 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N CYS E 221 " --> pdb=" O LYS E 229 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LYS E 229 " --> pdb=" O CYS E 221 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'E' and resid 67 through 69 removed outlier: 3.868A pdb=" N CYS E 76 " --> pdb=" O VAL E 68 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLY E 75 " --> pdb=" O ALA E 145 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'F' and resid 160 through 161 removed outlier: 3.548A pdb=" N VAL F 216 " --> pdb=" O ALA F 44 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ILE F 213 " --> pdb=" O TYR F 225 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'F' and resid 70 through 76 removed outlier: 3.584A pdb=" N LEU F 132 " --> pdb=" O PHE F 147 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ILE F 134 " --> pdb=" O LEU F 145 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N LEU F 144 " --> pdb=" O LEU F 156 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'G' and resid 162 through 165 removed outlier: 3.894A pdb=" N ILE G 54 " --> pdb=" O ASP G 211 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP G 211 " --> pdb=" O ILE G 54 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LYS G 229 " --> pdb=" O TRP G 218 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'G' and resid 67 through 70 Processing sheet with id=AG2, first strand: chain 'c' and resid 169 through 171 removed outlier: 3.685A pdb=" N THR c 169 " --> pdb=" O ALA c 44 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLY c 226 " --> pdb=" O VAL c 53 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LYS c 232 " --> pdb=" O THR c 229 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'c' and resid 72 through 74 removed outlier: 3.513A pdb=" N GLY c 80 " --> pdb=" O VAL c 144 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N SER c 145 " --> pdb=" O SER c 153 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N LYS c 156 " --> pdb=" O VAL c 164 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N VAL c 164 " --> pdb=" O LYS c 156 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'j' and resid 163 through 164 removed outlier: 3.522A pdb=" N VAL j 43 " --> pdb=" O ILE j 214 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLU j 210 " --> pdb=" O THR j 47 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ILE j 213 " --> pdb=" O ARG j 236 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG j 236 " --> pdb=" O ILE j 213 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'j' and resid 66 through 68 removed outlier: 6.198A pdb=" N LEU j 66 " --> pdb=" O ALA j 73 " (cutoff:3.500A) removed outlier: 7.788A pdb=" N ALA j 73 " --> pdb=" O LEU j 66 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N THR j 68 " --> pdb=" O ILE j 71 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N SER j 133 " --> pdb=" O SER j 76 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'd' and resid 44 through 46 Processing sheet with id=AG7, first strand: chain 'd' and resid 67 through 70 removed outlier: 5.615A pdb=" N LYS d 68 " --> pdb=" O VAL d 75 " (cutoff:3.500A) removed outlier: 7.267A pdb=" N VAL d 75 " --> pdb=" O LYS d 68 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'n' and resid 162 through 164 removed outlier: 3.549A pdb=" N VAL n 42 " --> pdb=" O VAL n 215 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N LEU n 44 " --> pdb=" O THR n 213 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N THR n 213 " --> pdb=" O LEU n 44 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'n' and resid 64 through 65 removed outlier: 3.539A pdb=" N SER n 132 " --> pdb=" O SER n 76 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ILE n 135 " --> pdb=" O TYR n 148 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'm' and resid 169 through 172 removed outlier: 3.812A pdb=" N GLN m 218 " --> pdb=" O VAL m 50 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'm' and resid 67 through 69 removed outlier: 3.606A pdb=" N CYS m 76 " --> pdb=" O VAL m 68 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N ALA m 141 " --> pdb=" O SER m 79 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N TYR m 165 " --> pdb=" O HIS m 157 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'l' and resid 158 through 161 Processing sheet with id=AH4, first strand: chain 'l' and resid 63 through 64 removed outlier: 3.651A pdb=" N ILE l 64 " --> pdb=" O LEU l 72 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU l 72 " --> pdb=" O ILE l 64 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N SER l 73 " --> pdb=" O LEU l 133 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU l 132 " --> pdb=" O PHE l 147 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N THR l 154 " --> pdb=" O GLU l 146 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'k' and resid 37 through 41 removed outlier: 3.648A pdb=" N ALA k 49 " --> pdb=" O ILE k 38 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N TRP k 218 " --> pdb=" O LYS k 229 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS k 229 " --> pdb=" O TRP k 218 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'k' and resid 67 through 70 removed outlier: 3.501A pdb=" N GLY k 75 " --> pdb=" O GLY k 139 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLY k 139 " --> pdb=" O GLY k 75 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'H' and resid 199 through 202 removed outlier: 3.670A pdb=" N THR H 199 " --> pdb=" O ARG H 273 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N THR H 270 " --> pdb=" O ILE H 305 " (cutoff:3.500A) removed outlier: 7.098A pdb=" N PHE H 307 " --> pdb=" O THR H 270 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N ILE H 272 " --> pdb=" O PHE H 307 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LYS H 350 " --> pdb=" O CYS H 304 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'H' and resid 246 through 249 removed outlier: 3.781A pdb=" N TYR H 249 " --> pdb=" O VAL H 375 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'I' and resid 104 through 106 removed outlier: 3.802A pdb=" N GLY I 158 " --> pdb=" O LEU I 148 " (cutoff:3.500A) removed outlier: 7.056A pdb=" N HIS I 150 " --> pdb=" O ILE I 156 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N ILE I 156 " --> pdb=" O HIS I 150 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'I' and resid 117 through 120 Processing sheet with id=AI2, first strand: chain 'I' and resid 173 through 175 removed outlier: 6.124A pdb=" N THR I 243 " --> pdb=" O ILE I 278 " (cutoff:3.500A) removed outlier: 7.052A pdb=" N PHE I 280 " --> pdb=" O THR I 243 " (cutoff:3.500A) removed outlier: 6.274A pdb=" N LEU I 245 " --> pdb=" O PHE I 280 " (cutoff:3.500A) removed outlier: 7.815A pdb=" N ASP I 282 " --> pdb=" O LEU I 245 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N ILE I 247 " --> pdb=" O ASP I 282 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LYS I 323 " --> pdb=" O SER I 277 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEU I 221 " --> pdb=" O MET I 326 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'J' and resid 93 through 97 removed outlier: 7.480A pdb=" N LYS J 83 " --> pdb=" O ILE J 78 " (cutoff:3.500A) removed outlier: 5.792A pdb=" N ILE J 78 " --> pdb=" O LYS J 83 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU J 85 " --> pdb=" O ILE J 76 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLY J 73 " --> pdb=" O VAL J 113 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N GLN J 111 " --> pdb=" O VAL J 75 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'J' and resid 209 through 213 removed outlier: 3.777A pdb=" N ILE J 244 " --> pdb=" O LYS J 209 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N ILE J 211 " --> pdb=" O ILE J 244 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LYS J 289 " --> pdb=" O SER J 243 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N ALA J 293 " --> pdb=" O MET J 247 " (cutoff:3.500A) removed outlier: 5.499A pdb=" N VAL J 185 " --> pdb=" O MET J 292 " (cutoff:3.500A) removed outlier: 6.166A pdb=" N ILE J 186 " --> pdb=" O ILE J 314 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'K' and resid 119 through 120 removed outlier: 7.366A pdb=" N ILE K 109 " --> pdb=" O LEU K 100 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N LEU K 94 " --> pdb=" O ILE L 128 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N TYR L 127 " --> pdb=" O VAL L 119 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VAL L 119 " --> pdb=" O TYR L 127 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N ILE L 118 " --> pdb=" O MET L 109 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG L 145 " --> pdb=" O ILE L 158 " (cutoff:3.500A) removed outlier: 6.125A pdb=" N ILE L 158 " --> pdb=" O ARG L 145 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N THR L 147 " --> pdb=" O MET L 156 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'K' and resid 146 through 149 removed outlier: 3.500A pdb=" N ASP K 148 " --> pdb=" O ALA K 138 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N LEU K 94 " --> pdb=" O ILE L 128 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N TYR L 127 " --> pdb=" O VAL L 119 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VAL L 119 " --> pdb=" O TYR L 127 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N ILE L 118 " --> pdb=" O MET L 109 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ILE L 105 " --> pdb=" O THR M 126 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N THR M 126 " --> pdb=" O ILE L 105 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N VAL M 127 " --> pdb=" O VAL M 119 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL M 119 " --> pdb=" O VAL M 127 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU M 129 " --> pdb=" O ALA M 117 " (cutoff:3.500A) removed outlier: 6.815A pdb=" N VAL M 118 " --> pdb=" O VAL M 83 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'K' and resid 162 through 163 removed outlier: 6.030A pdb=" N ALA K 233 " --> pdb=" O ILE K 268 " (cutoff:3.500A) removed outlier: 7.323A pdb=" N PHE K 270 " --> pdb=" O ALA K 233 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N ILE K 235 " --> pdb=" O PHE K 270 " (cutoff:3.500A) removed outlier: 7.504A pdb=" N ASP K 272 " --> pdb=" O ILE K 235 " (cutoff:3.500A) removed outlier: 7.583A pdb=" N VAL K 237 " --> pdb=" O ASP K 272 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N MET K 316 " --> pdb=" O VAL K 209 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'L' and resid 171 through 174 removed outlier: 3.630A pdb=" N THR L 171 " --> pdb=" O PHE L 245 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N ASP L 281 " --> pdb=" O SER L 246 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N LYS L 322 " --> pdb=" O CYS L 276 " (cutoff:3.500A) removed outlier: 6.866A pdb=" N GLY L 217 " --> pdb=" O LEU L 343 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ARG L 345 " --> pdb=" O GLY L 217 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N TYR L 221 " --> pdb=" O VAL L 347 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'M' and resid 172 through 174 removed outlier: 6.237A pdb=" N THR M 242 " --> pdb=" O ILE M 277 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N PHE M 279 " --> pdb=" O THR M 242 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N LEU M 244 " --> pdb=" O PHE M 279 " (cutoff:3.500A) removed outlier: 7.792A pdb=" N ASP M 281 " --> pdb=" O LEU M 244 " (cutoff:3.500A) removed outlier: 7.222A pdb=" N LEU M 246 " --> pdb=" O ASP M 281 " (cutoff:3.500A) removed outlier: 7.547A pdb=" N ALA M 218 " --> pdb=" O ALA M 325 " (cutoff:3.500A) removed outlier: 8.529A pdb=" N THR M 327 " --> pdb=" O ALA M 218 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N MET M 220 " --> pdb=" O THR M 327 " (cutoff:3.500A) removed outlier: 8.334A pdb=" N GLY M 217 " --> pdb=" O ARG M 345 " (cutoff:3.500A) removed outlier: 9.190A pdb=" N ILE M 347 " --> pdb=" O GLY M 217 " (cutoff:3.500A) removed outlier: 7.096A pdb=" N LEU M 219 " --> pdb=" O ILE M 347 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'N' and resid 714 through 715 Processing sheet with id=AJ2, first strand: chain 'O' and resid 347 through 349 removed outlier: 6.364A pdb=" N ILE O 341 " --> pdb=" O ARG P 359 " (cutoff:3.500A) removed outlier: 8.416A pdb=" N THR P 361 " --> pdb=" O ILE O 341 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'Q' and resid 389 through 390 removed outlier: 3.857A pdb=" N VAL Q 389 " --> pdb=" O TYR Q 398 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'R' and resid 379 through 380 Processing sheet with id=AJ5, first strand: chain 'S' and resid 401 through 403 removed outlier: 4.239A pdb=" N GLU S 433 " --> pdb=" O THR S 446 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'T' and resid 199 through 200 Processing sheet with id=AJ7, first strand: chain 'U' and resid 88 through 89 removed outlier: 3.594A pdb=" N ILE U 37 " --> pdb=" O GLY U 91 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N GLY U 91 " --> pdb=" O ILE U 37 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEU U 155 " --> pdb=" O VAL U 138 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'U' and resid 88 through 89 removed outlier: 3.500A pdb=" N PHE U 52 " --> pdb=" O VAL U 36 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ASN U 50 " --> pdb=" O LEU U 38 " (cutoff:3.500A) removed outlier: 7.929A pdb=" N ASP U 40 " --> pdb=" O VAL U 48 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N VAL U 48 " --> pdb=" O ASP U 40 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'U' and resid 57 through 58 Processing sheet with id=AK1, first strand: chain 'V' and resid 27 through 29 Processing sheet with id=AK2, first strand: chain 'V' and resid 68 through 70 removed outlier: 3.836A pdb=" N PHE V 69 " --> pdb=" O LEU V 52 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N VAL V 49 " --> pdb=" O SER V 110 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N GLY V 106 " --> pdb=" O MET V 53 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N VAL V 139 " --> pdb=" O TRP V 107 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N VAL V 141 " --> pdb=" O HIS V 109 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ALA V 138 " --> pdb=" O PHE V 156 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'W' and resid 60 through 63 removed outlier: 5.011A pdb=" N VAL W 61 " --> pdb=" O SER W 53 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N SER W 53 " --> pdb=" O VAL W 61 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N THR W 6 " --> pdb=" O THR W 48 " (cutoff:3.500A) removed outlier: 6.237A pdb=" N ALA W 5 " --> pdb=" O ARG W 109 " (cutoff:3.500A) removed outlier: 7.625A pdb=" N VAL W 111 " --> pdb=" O ALA W 5 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL W 7 " --> pdb=" O VAL W 111 " (cutoff:3.500A) removed outlier: 8.102A pdb=" N PHE W 113 " --> pdb=" O VAL W 7 " (cutoff:3.500A) removed outlier: 7.667A pdb=" N VAL W 9 " --> pdb=" O PHE W 113 " (cutoff:3.500A) removed outlier: 6.960A pdb=" N GLN W 108 " --> pdb=" O ALA W 138 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N ASP W 140 " --> pdb=" O GLN W 108 " (cutoff:3.500A) removed outlier: 6.431A pdb=" N ILE W 110 " --> pdb=" O ASP W 140 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE W 142 " --> pdb=" O ILE W 110 " (cutoff:3.500A) removed outlier: 7.188A pdb=" N ALA W 112 " --> pdb=" O ILE W 142 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU W 172 " --> pdb=" O ILE W 141 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'W' and resid 55 through 56 Processing sheet with id=AK5, first strand: chain 'X' and resid 9 through 10 removed outlier: 4.424A pdb=" N GLU X 32 " --> pdb=" O ARG X 51 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'X' and resid 74 through 75 removed outlier: 4.093A pdb=" N TYR X 97 " --> pdb=" O LEU X 89 " (cutoff:3.500A) 4014 hydrogen bonds defined for protein. 11469 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: 47.32 Time building geometry restraints manager: 34.65 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: 34829 1.34 - 1.46: 22533 1.46 - 1.58: 49044 1.58 - 1.69: 1 1.69 - 1.81: 646 Bond restraints: 107053 Sorted by residual: bond pdb=" C ASN I 102 " pdb=" N PRO I 103 " ideal model delta sigma weight residual 1.334 1.586 -0.252 2.34e-02 1.83e+03 1.16e+02 bond pdb=" C ALA M 274 " pdb=" N PRO M 275 " ideal model delta sigma weight residual 1.334 1.540 -0.206 2.34e-02 1.83e+03 7.75e+01 bond pdb=" C LEU M 75 " pdb=" N PRO M 76 " ideal model delta sigma weight residual 1.334 1.513 -0.179 2.34e-02 1.83e+03 5.85e+01 bond pdb=" C MET N 217 " pdb=" N PRO N 218 " ideal model delta sigma weight residual 1.334 1.477 -0.143 2.34e-02 1.83e+03 3.76e+01 bond pdb=" C GLU Z 468 " pdb=" N PRO Z 469 " ideal model delta sigma weight residual 1.334 1.469 -0.135 2.34e-02 1.83e+03 3.34e+01 ... (remaining 107048 not shown) Histogram of bond angle deviations from ideal: 100.37 - 108.03: 3139 108.03 - 115.68: 66014 115.68 - 123.34: 72649 123.34 - 130.99: 2493 130.99 - 138.65: 337 Bond angle restraints: 144632 Sorted by residual: angle pdb=" C VAL S 163 " pdb=" N ILE S 164 " pdb=" CA ILE S 164 " ideal model delta sigma weight residual 120.43 124.96 -4.53 9.60e-01 1.09e+00 2.23e+01 angle pdb=" C VAL K 92 " pdb=" N PRO K 93 " pdb=" CA PRO K 93 " ideal model delta sigma weight residual 119.84 114.19 5.65 1.25e+00 6.40e-01 2.05e+01 angle pdb=" C ASP H 177 " pdb=" CA ASP H 177 " pdb=" CB ASP H 177 " ideal model delta sigma weight residual 116.63 111.63 5.00 1.16e+00 7.43e-01 1.85e+01 angle pdb=" C ILE S 164 " pdb=" CA ILE S 164 " pdb=" CB ILE S 164 " ideal model delta sigma weight residual 113.70 110.07 3.63 9.50e-01 1.11e+00 1.46e+01 angle pdb=" CA LEU I 432 " pdb=" CB LEU I 432 " pdb=" CG LEU I 432 " ideal model delta sigma weight residual 116.30 128.84 -12.54 3.50e+00 8.16e-02 1.28e+01 ... (remaining 144627 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.54: 63948 17.54 - 35.07: 742 35.07 - 52.61: 341 52.61 - 70.15: 51 70.15 - 87.69: 15 Dihedral angle restraints: 65097 sinusoidal: 26214 harmonic: 38883 Sorted by residual: dihedral pdb=" CA TYR V 61 " pdb=" C TYR V 61 " pdb=" N THR V 62 " pdb=" CA THR V 62 " ideal model delta harmonic sigma weight residual -180.00 -139.06 -40.94 0 5.00e+00 4.00e-02 6.70e+01 dihedral pdb=" CA LEU Z 255 " pdb=" C LEU Z 255 " pdb=" N LEU Z 256 " pdb=" CA LEU Z 256 " ideal model delta harmonic sigma weight residual 180.00 145.21 34.79 0 5.00e+00 4.00e-02 4.84e+01 dihedral pdb=" CA GLN I 254 " pdb=" C GLN I 254 " pdb=" N LYS I 255 " pdb=" CA LYS I 255 " ideal model delta harmonic sigma weight residual 180.00 146.77 33.23 0 5.00e+00 4.00e-02 4.42e+01 ... (remaining 65094 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.050: 13678 0.050 - 0.099: 2173 0.099 - 0.149: 583 0.149 - 0.198: 12 0.198 - 0.248: 1 Chirality restraints: 16447 Sorted by residual: chirality pdb=" CB VAL U 130 " pdb=" CA VAL U 130 " pdb=" CG1 VAL U 130 " pdb=" CG2 VAL U 130 " both_signs ideal model delta sigma weight residual False -2.63 -2.38 -0.25 2.00e-01 2.50e+01 1.54e+00 chirality pdb=" CB ILE V 144 " pdb=" CA ILE V 144 " pdb=" CG1 ILE V 144 " pdb=" CG2 ILE V 144 " both_signs ideal model delta sigma weight residual False 2.64 2.46 0.18 2.00e-01 2.50e+01 8.36e-01 chirality pdb=" CB ILE W 147 " pdb=" CA ILE W 147 " pdb=" CG1 ILE W 147 " pdb=" CG2 ILE W 147 " both_signs ideal model delta sigma weight residual False 2.64 2.82 -0.17 2.00e-01 2.50e+01 7.49e-01 ... (remaining 16444 not shown) Planarity restraints: 18629 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP O 19 " -0.062 5.00e-02 4.00e+02 9.42e-02 1.42e+01 pdb=" N PRO O 20 " 0.163 5.00e-02 4.00e+02 pdb=" CA PRO O 20 " -0.051 5.00e-02 4.00e+02 pdb=" CD PRO O 20 " -0.050 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASN f 113 " 0.051 5.00e-02 4.00e+02 7.73e-02 9.56e+00 pdb=" N PRO f 114 " -0.134 5.00e-02 4.00e+02 pdb=" CA PRO f 114 " 0.039 5.00e-02 4.00e+02 pdb=" CD PRO f 114 " 0.044 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY h 106 " -0.048 5.00e-02 4.00e+02 7.27e-02 8.45e+00 pdb=" N PRO h 107 " 0.126 5.00e-02 4.00e+02 pdb=" CA PRO h 107 " -0.038 5.00e-02 4.00e+02 pdb=" CD PRO h 107 " -0.039 5.00e-02 4.00e+02 ... (remaining 18626 not shown) Histogram of nonbonded interaction distances: 2.15 - 2.70: 2273 2.70 - 3.25: 101012 3.25 - 3.80: 153051 3.80 - 4.35: 211552 4.35 - 4.90: 343205 Nonbonded interactions: 811093 Sorted by model distance: nonbonded pdb=" OG1 THR 1 41 " pdb=" O TYR 1 44 " model vdw 2.151 2.440 nonbonded pdb=" OG1 THR 2 47 " pdb=" OD1 ASN 2 59 " model vdw 2.176 2.440 nonbonded pdb=" O LEU N 192 " pdb=" OG1 THR N 196 " model vdw 2.192 2.440 nonbonded pdb=" O VAL V 293 " pdb=" OG1 THR V 297 " model vdw 2.199 2.440 nonbonded pdb=" O PHE L 361 " pdb=" OG1 THR L 365 " model vdw 2.201 2.440 ... (remaining 811088 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '1' selection = chain 'b' } ncs_group { reference = chain '2' selection = chain 'i' } ncs_group { reference = chain '3' selection = chain 'h' } ncs_group { reference = chain '4' selection = chain 'g' } ncs_group { reference = chain '5' selection = chain 'f' } ncs_group { reference = chain '6' selection = chain 'e' } ncs_group { reference = chain '7' selection = chain 'a' } ncs_group { reference = chain 'A' selection = chain 'c' } ncs_group { reference = chain 'B' selection = chain 'j' } ncs_group { reference = chain 'C' selection = chain 'd' } ncs_group { reference = chain 'D' selection = chain 'n' } ncs_group { reference = chain 'E' selection = chain 'm' } ncs_group { reference = chain 'F' selection = chain 'l' } ncs_group { reference = chain 'G' selection = chain 'k' } 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: 2.340 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: 13.250 Check model and map are aligned: 1.190 Set scattering table: 0.710 Process input model: 215.910 Find NCS groups from input model: 6.320 Set up NCS constraints: 0.530 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: 0.010 Load rotamer database and sin/cos tables:3.280 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 243.630 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7575 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 : 0.002 0.252 107053 Z= 0.122 Angle : 0.433 13.649 144632 Z= 0.240 Chirality : 0.039 0.248 16447 Planarity : 0.003 0.094 18629 Dihedral : 7.381 87.687 40089 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 7.53 Ramachandran Plot: Outliers : 0.18 % Allowed : 6.57 % Favored : 93.25 % Rotamer: Outliers : 0.01 % Allowed : 0.11 % Favored : 99.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.24 % Twisted General : 0.05 % 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: -3.70 (0.06), residues: 13276 helix: -3.56 (0.04), residues: 5181 sheet: -1.11 (0.11), residues: 1845 loop : -1.72 (0.07), residues: 6250 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP N 742 HIS 0.005 0.000 HIS i 145 PHE 0.015 0.001 PHE M 432 TYR 0.021 0.001 TYR O 228 ARG 0.005 0.000 ARG H 173 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4207 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 4206 time to evaluate : 9.531 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 22 ILE cc_start: 0.8922 (pt) cc_final: 0.8043 (pt) REVERT: 1 44 TYR cc_start: 0.6258 (m-80) cc_final: 0.5695 (m-80) REVERT: 1 60 ILE cc_start: 0.8304 (mt) cc_final: 0.8084 (mm) REVERT: 1 112 LEU cc_start: 0.9083 (mt) cc_final: 0.8866 (mt) REVERT: 1 157 CYS cc_start: 0.7320 (m) cc_final: 0.6356 (m) REVERT: 1 194 MET cc_start: 0.8450 (mtp) cc_final: 0.8168 (mtt) REVERT: 1 203 GLU cc_start: 0.8924 (tt0) cc_final: 0.8637 (tm-30) REVERT: 2 35 VAL cc_start: 0.8757 (t) cc_final: 0.8460 (m) REVERT: 2 42 VAL cc_start: 0.9016 (t) cc_final: 0.8726 (p) REVERT: 2 80 ASP cc_start: 0.9048 (m-30) cc_final: 0.8734 (t0) REVERT: 2 109 LEU cc_start: 0.9013 (mt) cc_final: 0.8325 (tt) REVERT: 2 120 GLN cc_start: 0.9103 (mt0) cc_final: 0.8827 (mp10) REVERT: 2 140 PHE cc_start: 0.8798 (m-80) cc_final: 0.8497 (m-80) REVERT: 2 143 HIS cc_start: 0.8372 (m-70) cc_final: 0.8103 (m-70) REVERT: 2 147 SER cc_start: 0.8907 (t) cc_final: 0.6973 (t) REVERT: 2 149 ASP cc_start: 0.7503 (m-30) cc_final: 0.7133 (m-30) REVERT: 2 164 MET cc_start: 0.8542 (tpp) cc_final: 0.8067 (tpt) REVERT: 2 174 ASP cc_start: 0.7782 (t0) cc_final: 0.7560 (t0) REVERT: 2 176 THR cc_start: 0.8963 (p) cc_final: 0.8379 (p) REVERT: 3 3 ASP cc_start: 0.9101 (t0) cc_final: 0.8671 (t0) REVERT: 3 15 MET cc_start: 0.7813 (mtm) cc_final: 0.7530 (mpp) REVERT: 3 38 ASN cc_start: 0.7998 (p0) cc_final: 0.7416 (p0) REVERT: 3 43 ILE cc_start: 0.9000 (mt) cc_final: 0.7839 (mt) REVERT: 3 78 GLU cc_start: 0.8936 (mm-30) cc_final: 0.8615 (mm-30) REVERT: 3 91 VAL cc_start: 0.9610 (t) cc_final: 0.9390 (m) REVERT: 3 95 LEU cc_start: 0.9595 (mt) cc_final: 0.9311 (tt) REVERT: 3 97 GLU cc_start: 0.9030 (mt-10) cc_final: 0.8798 (pp20) REVERT: 3 129 CYS cc_start: 0.9160 (t) cc_final: 0.8739 (p) REVERT: 3 144 ASP cc_start: 0.9701 (m-30) cc_final: 0.9103 (p0) REVERT: 3 153 LEU cc_start: 0.7829 (mt) cc_final: 0.7594 (mp) REVERT: 4 31 SER cc_start: 0.9104 (m) cc_final: 0.8636 (t) REVERT: 4 56 PHE cc_start: 0.8950 (t80) cc_final: 0.8134 (t80) REVERT: 4 63 ASN cc_start: 0.9405 (m-40) cc_final: 0.8830 (m110) REVERT: 4 72 ASP cc_start: 0.8933 (t0) cc_final: 0.8362 (t0) REVERT: 4 88 LEU cc_start: 0.9326 (mt) cc_final: 0.9093 (tt) REVERT: 4 103 LEU cc_start: 0.9074 (mt) cc_final: 0.8140 (mt) REVERT: 4 109 LYS cc_start: 0.8931 (mmmt) cc_final: 0.8243 (pttm) REVERT: 4 120 ASP cc_start: 0.8883 (p0) cc_final: 0.8610 (p0) REVERT: 4 186 LYS cc_start: 0.9072 (pttt) cc_final: 0.8432 (tppt) REVERT: 5 107 LYS cc_start: 0.8978 (ttmt) cc_final: 0.8700 (mmtm) REVERT: 5 108 LYS cc_start: 0.9565 (mmtt) cc_final: 0.9038 (mmtp) REVERT: 5 131 GLU cc_start: 0.9446 (mm-30) cc_final: 0.8948 (tt0) REVERT: 5 160 ASN cc_start: 0.8883 (m-40) cc_final: 0.8341 (m110) REVERT: 5 166 LYS cc_start: 0.8248 (tttp) cc_final: 0.7999 (tttm) REVERT: 5 179 TYR cc_start: 0.7124 (t80) cc_final: 0.6823 (t80) REVERT: 5 272 PHE cc_start: 0.8582 (t80) cc_final: 0.8359 (t80) REVERT: 5 274 LYS cc_start: 0.9461 (tttt) cc_final: 0.8822 (ttmm) REVERT: 6 31 ILE cc_start: 0.8678 (pt) cc_final: 0.8451 (pt) REVERT: 6 49 ILE cc_start: 0.8840 (pp) cc_final: 0.8632 (pp) REVERT: 6 51 ASP cc_start: 0.8254 (m-30) cc_final: 0.7912 (t0) REVERT: 6 67 ASP cc_start: 0.8886 (m-30) cc_final: 0.8584 (m-30) REVERT: 6 93 TRP cc_start: 0.9256 (m100) cc_final: 0.8421 (m100) REVERT: 6 114 HIS cc_start: 0.8684 (m-70) cc_final: 0.8339 (m-70) REVERT: 6 166 MET cc_start: 0.8272 (mmm) cc_final: 0.7881 (mmm) REVERT: 6 169 LEU cc_start: 0.9382 (mt) cc_final: 0.9176 (pp) REVERT: 6 233 LYS cc_start: 0.9298 (tttt) cc_final: 0.8915 (tptp) REVERT: 7 76 ILE cc_start: 0.9579 (mt) cc_final: 0.9209 (mm) REVERT: 7 93 MET cc_start: 0.8750 (ttp) cc_final: 0.8381 (tmm) REVERT: 7 153 GLN cc_start: 0.9068 (mt0) cc_final: 0.8858 (mm-40) REVERT: 7 208 GLU cc_start: 0.9253 (mt-10) cc_final: 0.8806 (tp30) REVERT: 7 250 MET cc_start: 0.7517 (mtm) cc_final: 0.7141 (mpp) REVERT: b 57 HIS cc_start: 0.8073 (t-90) cc_final: 0.7768 (t-90) REVERT: b 63 CYS cc_start: 0.8350 (m) cc_final: 0.7881 (m) REVERT: b 80 TYR cc_start: 0.9462 (t80) cc_final: 0.9078 (t80) REVERT: b 85 TYR cc_start: 0.9200 (t80) cc_final: 0.8526 (t80) REVERT: b 88 GLN cc_start: 0.9451 (tt0) cc_final: 0.8906 (tt0) REVERT: b 123 ASP cc_start: 0.8197 (m-30) cc_final: 0.7850 (p0) REVERT: b 165 MET cc_start: 0.8103 (mtm) cc_final: 0.5874 (mtm) REVERT: b 169 GLU cc_start: 0.9310 (mt-10) cc_final: 0.8983 (mt-10) REVERT: b 180 GLN cc_start: 0.8570 (mm-40) cc_final: 0.8296 (tp-100) REVERT: i 32 ILE cc_start: 0.9022 (pt) cc_final: 0.8724 (pt) REVERT: i 59 ASN cc_start: 0.8071 (t0) cc_final: 0.7831 (t0) REVERT: i 109 LEU cc_start: 0.9354 (mt) cc_final: 0.8956 (mt) REVERT: i 110 GLN cc_start: 0.8292 (mt0) cc_final: 0.8054 (mt0) REVERT: i 152 TYR cc_start: 0.7839 (m-80) cc_final: 0.7395 (m-10) REVERT: i 179 GLU cc_start: 0.9141 (mt-10) cc_final: 0.8882 (mm-30) REVERT: i 206 VAL cc_start: 0.8938 (t) cc_final: 0.8665 (t) REVERT: h 3 ASP cc_start: 0.7962 (t0) cc_final: 0.7528 (t0) REVERT: h 11 ILE cc_start: 0.8142 (pt) cc_final: 0.7753 (mp) REVERT: h 38 ASN cc_start: 0.8988 (p0) cc_final: 0.8617 (m-40) REVERT: h 39 LYS cc_start: 0.9192 (mttt) cc_final: 0.8928 (mttt) REVERT: h 63 LEU cc_start: 0.9571 (mt) cc_final: 0.9233 (mt) REVERT: h 66 MET cc_start: 0.9068 (ttm) cc_final: 0.8793 (tpt) REVERT: h 75 LYS cc_start: 0.9385 (tttt) cc_final: 0.9022 (ttmm) REVERT: h 129 CYS cc_start: 0.8999 (t) cc_final: 0.7960 (t) REVERT: h 134 LYS cc_start: 0.9235 (mttt) cc_final: 0.9014 (ptpp) REVERT: h 137 ILE cc_start: 0.8587 (mm) cc_final: 0.8377 (mm) REVERT: h 157 ASN cc_start: 0.9049 (m-40) cc_final: 0.8605 (m-40) REVERT: h 169 GLN cc_start: 0.8008 (mm110) cc_final: 0.7671 (mm-40) REVERT: h 172 LEU cc_start: 0.9159 (mt) cc_final: 0.8782 (mt) REVERT: h 191 LYS cc_start: 0.9372 (mtmt) cc_final: 0.8802 (mtmm) REVERT: h 197 LYS cc_start: 0.9127 (ttpt) cc_final: 0.8838 (ptpp) REVERT: g 42 THR cc_start: 0.7895 (m) cc_final: 0.7599 (m) REVERT: g 60 ILE cc_start: 0.9527 (mt) cc_final: 0.9301 (tp) REVERT: g 63 ASN cc_start: 0.9139 (m-40) cc_final: 0.8660 (m-40) REVERT: g 83 PHE cc_start: 0.8599 (t80) cc_final: 0.8256 (t80) REVERT: g 98 TYR cc_start: 0.6197 (m-10) cc_final: 0.5874 (m-80) REVERT: g 99 GLN cc_start: 0.8954 (mm-40) cc_final: 0.8509 (mp10) REVERT: g 153 THR cc_start: 0.9404 (p) cc_final: 0.8936 (t) REVERT: f 157 ILE cc_start: 0.9670 (mt) cc_final: 0.9449 (tp) REVERT: f 179 TYR cc_start: 0.7259 (t80) cc_final: 0.5877 (t80) REVERT: f 187 ILE cc_start: 0.8396 (mt) cc_final: 0.7995 (mp) REVERT: f 190 VAL cc_start: 0.9434 (t) cc_final: 0.9146 (t) REVERT: f 200 ASP cc_start: 0.7627 (p0) cc_final: 0.7385 (t0) REVERT: f 209 THR cc_start: 0.9075 (p) cc_final: 0.8664 (t) REVERT: f 220 LYS cc_start: 0.9149 (ptpt) cc_final: 0.8915 (ptpp) REVERT: f 271 LEU cc_start: 0.9018 (mt) cc_final: 0.8202 (mt) REVERT: e 87 PHE cc_start: 0.9333 (t80) cc_final: 0.9077 (t80) REVERT: e 88 LYS cc_start: 0.9610 (mttt) cc_final: 0.9162 (mmtt) REVERT: e 103 LEU cc_start: 0.8531 (tp) cc_final: 0.7694 (tp) REVERT: e 111 ASN cc_start: 0.9388 (m-40) cc_final: 0.9065 (m110) REVERT: e 112 ILE cc_start: 0.9708 (mt) cc_final: 0.9434 (mt) REVERT: e 141 VAL cc_start: 0.9046 (t) cc_final: 0.7778 (t) REVERT: e 184 ASN cc_start: 0.8954 (t0) cc_final: 0.8482 (m-40) REVERT: a 38 ILE cc_start: 0.9174 (mm) cc_final: 0.8941 (mm) REVERT: a 48 LYS cc_start: 0.7823 (mtpt) cc_final: 0.7587 (mtmt) REVERT: a 101 LYS cc_start: 0.9206 (mttt) cc_final: 0.8701 (pttt) REVERT: a 126 PHE cc_start: 0.8598 (t80) cc_final: 0.8366 (t80) REVERT: a 217 LEU cc_start: 0.9402 (mt) cc_final: 0.9177 (mt) REVERT: a 263 THR cc_start: 0.7714 (p) cc_final: 0.6656 (p) REVERT: A 54 ILE cc_start: 0.9247 (mt) cc_final: 0.9026 (mm) REVERT: A 55 SER cc_start: 0.9477 (t) cc_final: 0.9193 (t) REVERT: A 61 ASP cc_start: 0.8597 (t0) cc_final: 0.8159 (t70) REVERT: A 73 PHE cc_start: 0.9405 (m-80) cc_final: 0.9035 (m-80) REVERT: A 89 ASP cc_start: 0.9158 (m-30) cc_final: 0.8778 (m-30) REVERT: A 114 CYS cc_start: 0.6002 (m) cc_final: 0.5771 (m) REVERT: A 119 LYS cc_start: 0.9325 (tttt) cc_final: 0.8875 (tppt) REVERT: A 140 ILE cc_start: 0.9374 (mt) cc_final: 0.8998 (mp) REVERT: A 174 LYS cc_start: 0.9646 (mttt) cc_final: 0.9391 (mtpt) REVERT: A 188 LYS cc_start: 0.9571 (mttt) cc_final: 0.9152 (ptpt) REVERT: A 201 LYS cc_start: 0.9503 (mmtt) cc_final: 0.9288 (mmmt) REVERT: B 22 ASP cc_start: 0.9234 (m-30) cc_final: 0.9030 (m-30) REVERT: B 38 LYS cc_start: 0.8281 (ttpp) cc_final: 0.7746 (tppt) REVERT: B 44 VAL cc_start: 0.8543 (p) cc_final: 0.8309 (m) REVERT: B 78 MET cc_start: 0.8416 (mmt) cc_final: 0.7792 (ttt) REVERT: B 112 SER cc_start: 0.9357 (t) cc_final: 0.9129 (p) REVERT: B 113 GLU cc_start: 0.9504 (mm-30) cc_final: 0.9283 (mm-30) REVERT: B 124 SER cc_start: 0.9295 (t) cc_final: 0.9049 (p) REVERT: B 132 VAL cc_start: 0.8636 (p) cc_final: 0.8296 (p) REVERT: B 149 GLN cc_start: 0.8602 (tt0) cc_final: 0.8111 (tm-30) REVERT: B 150 VAL cc_start: 0.8842 (t) cc_final: 0.8422 (t) REVERT: B 181 ASP cc_start: 0.9306 (m-30) cc_final: 0.8544 (p0) REVERT: B 185 LEU cc_start: 0.9553 (tp) cc_final: 0.9340 (tp) REVERT: B 209 ILE cc_start: 0.8883 (mm) cc_final: 0.8601 (pt) REVERT: C 5 ARG cc_start: 0.7478 (mtt180) cc_final: 0.6863 (ptm160) REVERT: C 24 TYR cc_start: 0.8387 (m-10) cc_final: 0.7558 (m-80) REVERT: C 65 LYS cc_start: 0.9019 (mmtt) cc_final: 0.8632 (mtmt) REVERT: C 70 ASN cc_start: 0.9044 (t0) cc_final: 0.8447 (t0) REVERT: C 86 ILE cc_start: 0.9493 (mt) cc_final: 0.8931 (mt) REVERT: C 93 ILE cc_start: 0.9259 (mt) cc_final: 0.8393 (mt) REVERT: C 97 ASN cc_start: 0.9192 (m-40) cc_final: 0.8002 (m-40) REVERT: C 114 ARG cc_start: 0.9269 (tpp-160) cc_final: 0.8638 (tpp80) REVERT: C 137 TYR cc_start: 0.9498 (m-80) cc_final: 0.8946 (m-80) REVERT: D 9 SER cc_start: 0.9012 (m) cc_final: 0.8413 (p) REVERT: D 21 GLU cc_start: 0.9308 (mt-10) cc_final: 0.8504 (pt0) REVERT: D 37 LYS cc_start: 0.8578 (pttp) cc_final: 0.8270 (pttt) REVERT: D 133 THR cc_start: 0.9553 (p) cc_final: 0.9329 (t) REVERT: D 155 ILE cc_start: 0.9066 (mt) cc_final: 0.8660 (pt) REVERT: D 216 LYS cc_start: 0.8814 (mtpt) cc_final: 0.8589 (mppt) REVERT: D 220 ASP cc_start: 0.8379 (t0) cc_final: 0.8071 (t0) REVERT: E 88 MET cc_start: 0.8834 (tpp) cc_final: 0.8104 (tpp) REVERT: E 101 LEU cc_start: 0.9587 (tp) cc_final: 0.9344 (tp) REVERT: E 103 TYR cc_start: 0.9382 (m-80) cc_final: 0.9169 (m-80) REVERT: E 104 ASP cc_start: 0.8617 (t0) cc_final: 0.8283 (p0) REVERT: E 113 THR cc_start: 0.9036 (m) cc_final: 0.8766 (p) REVERT: E 122 ARG cc_start: 0.9157 (mmm-85) cc_final: 0.8724 (tpm170) REVERT: E 151 ASP cc_start: 0.8746 (m-30) cc_final: 0.8504 (t70) REVERT: E 172 ILE cc_start: 0.9209 (pt) cc_final: 0.8640 (pt) REVERT: E 184 LEU cc_start: 0.8404 (mt) cc_final: 0.8106 (pp) REVERT: E 232 ASP cc_start: 0.9438 (p0) cc_final: 0.8496 (p0) REVERT: E 234 GLU cc_start: 0.9203 (mm-30) cc_final: 0.8842 (mp0) REVERT: F 12 THR cc_start: 0.8405 (m) cc_final: 0.8183 (p) REVERT: F 23 GLU cc_start: 0.9497 (mt-10) cc_final: 0.9121 (mm-30) REVERT: F 41 ASN cc_start: 0.8919 (m-40) cc_final: 0.8253 (m110) REVERT: F 62 LYS cc_start: 0.8971 (mmtt) cc_final: 0.8465 (mptt) REVERT: F 72 LEU cc_start: 0.8535 (pp) cc_final: 0.8063 (tt) REVERT: F 89 ARG cc_start: 0.9077 (mtt180) cc_final: 0.8662 (mtt90) REVERT: F 93 ASN cc_start: 0.9388 (m-40) cc_final: 0.8811 (m-40) REVERT: F 111 LEU cc_start: 0.9351 (mt) cc_final: 0.8943 (mm) REVERT: F 115 LYS cc_start: 0.9300 (mmtt) cc_final: 0.8153 (tmtt) REVERT: F 126 ARG cc_start: 0.8988 (ptt90) cc_final: 0.8300 (ptt90) REVERT: F 161 ILE cc_start: 0.8663 (pt) cc_final: 0.8414 (pt) REVERT: F 187 ASP cc_start: 0.9520 (m-30) cc_final: 0.9277 (m-30) REVERT: F 215 ILE cc_start: 0.8997 (tt) cc_final: 0.8468 (tt) REVERT: F 224 ILE cc_start: 0.8649 (mt) cc_final: 0.8384 (mm) REVERT: F 225 TYR cc_start: 0.8874 (m-10) cc_final: 0.8601 (m-80) REVERT: F 226 ASP cc_start: 0.8701 (t0) cc_final: 0.8470 (m-30) REVERT: G 25 GLU cc_start: 0.8840 (mt-10) cc_final: 0.8333 (mm-30) REVERT: G 125 LEU cc_start: 0.9497 (mt) cc_final: 0.9156 (tp) REVERT: G 151 LEU cc_start: 0.9386 (tp) cc_final: 0.8954 (tt) REVERT: G 202 LEU cc_start: 0.9074 (tp) cc_final: 0.8638 (mt) REVERT: G 242 PHE cc_start: 0.8560 (t80) cc_final: 0.8273 (t80) REVERT: G 244 GLN cc_start: 0.9489 (mt0) cc_final: 0.9201 (pp30) REVERT: G 248 ASN cc_start: 0.8133 (m-40) cc_final: 0.7720 (p0) REVERT: c 26 TYR cc_start: 0.8872 (m-80) cc_final: 0.8187 (m-80) REVERT: c 30 TYR cc_start: 0.8569 (m-10) cc_final: 0.8363 (m-10) REVERT: c 56 GLN cc_start: 0.9064 (mt0) cc_final: 0.8796 (mt0) REVERT: c 79 ILE cc_start: 0.8612 (mt) cc_final: 0.8319 (tp) REVERT: c 81 MET cc_start: 0.9118 (ttp) cc_final: 0.8902 (ttp) REVERT: c 89 ASP cc_start: 0.8955 (m-30) cc_final: 0.8738 (m-30) REVERT: c 92 ASN cc_start: 0.9747 (t0) cc_final: 0.9532 (t0) REVERT: c 103 GLU cc_start: 0.9342 (mt-10) cc_final: 0.8658 (tp30) REVERT: c 128 TYR cc_start: 0.9013 (m-10) cc_final: 0.8433 (m-80) REVERT: c 204 GLU cc_start: 0.8558 (mt-10) cc_final: 0.8351 (mt-10) REVERT: j 2 THR cc_start: 0.8456 (m) cc_final: 0.8059 (p) REVERT: j 84 VAL cc_start: 0.9113 (t) cc_final: 0.8091 (t) REVERT: j 87 ASP cc_start: 0.9365 (m-30) cc_final: 0.8970 (m-30) REVERT: j 142 PHE cc_start: 0.7481 (m-80) cc_final: 0.7193 (m-80) REVERT: j 157 PHE cc_start: 0.8201 (m-80) cc_final: 0.7845 (m-80) REVERT: j 239 THR cc_start: 0.8590 (p) cc_final: 0.8354 (p) REVERT: j 241 GLN cc_start: 0.9281 (tp40) cc_final: 0.9045 (tp-100) REVERT: d 105 ASP cc_start: 0.8951 (m-30) cc_final: 0.8744 (m-30) REVERT: d 195 LYS cc_start: 0.9058 (mttt) cc_final: 0.8652 (mmtm) REVERT: n 4 TYR cc_start: 0.8274 (t80) cc_final: 0.7700 (t80) REVERT: n 43 VAL cc_start: 0.9073 (t) cc_final: 0.8853 (p) REVERT: n 63 LYS cc_start: 0.9013 (mttm) cc_final: 0.8382 (mtpt) REVERT: n 102 ASP cc_start: 0.8845 (t0) cc_final: 0.8567 (p0) REVERT: n 108 TYR cc_start: 0.7524 (m-10) cc_final: 0.7036 (m-80) REVERT: n 134 LEU cc_start: 0.8965 (mt) cc_final: 0.8742 (mt) REVERT: n 227 GLU cc_start: 0.9609 (mt-10) cc_final: 0.9249 (mp0) REVERT: m 101 LEU cc_start: 0.9382 (tp) cc_final: 0.9141 (tp) REVERT: m 202 LYS cc_start: 0.9367 (tttt) cc_final: 0.8748 (tmtt) REVERT: m 226 ASP cc_start: 0.9044 (m-30) cc_final: 0.8040 (m-30) REVERT: m 232 ASP cc_start: 0.9087 (p0) cc_final: 0.8846 (p0) REVERT: l 9 ASP cc_start: 0.7981 (p0) cc_final: 0.7430 (p0) REVERT: l 27 GLU cc_start: 0.8548 (mm-30) cc_final: 0.8020 (mm-30) REVERT: l 115 LYS cc_start: 0.9309 (tttp) cc_final: 0.8985 (tptp) REVERT: l 171 TYR cc_start: 0.8109 (t80) cc_final: 0.7332 (t80) REVERT: l 187 ASP cc_start: 0.8486 (p0) cc_final: 0.7721 (m-30) REVERT: l 191 LYS cc_start: 0.9280 (mttt) cc_final: 0.8834 (tptp) REVERT: l 195 GLU cc_start: 0.9147 (mt-10) cc_final: 0.8896 (tm-30) REVERT: k 8 TYR cc_start: 0.7578 (m-80) cc_final: 0.6565 (m-10) REVERT: k 11 SER cc_start: 0.8162 (m) cc_final: 0.7852 (t) REVERT: k 18 ASP cc_start: 0.9545 (m-30) cc_final: 0.9271 (p0) REVERT: k 67 ILE cc_start: 0.9258 (mt) cc_final: 0.8981 (tt) REVERT: k 78 TYR cc_start: 0.8148 (p90) cc_final: 0.7170 (p90) REVERT: k 87 HIS cc_start: 0.9083 (t70) cc_final: 0.8455 (t70) REVERT: k 90 ASN cc_start: 0.9363 (m-40) cc_final: 0.8591 (p0) REVERT: k 147 HIS cc_start: 0.8535 (m90) cc_final: 0.8057 (m-70) REVERT: k 150 MET cc_start: 0.8806 (ttp) cc_final: 0.8097 (tmm) REVERT: k 181 ASP cc_start: 0.8857 (m-30) cc_final: 0.8166 (p0) REVERT: k 182 HIS cc_start: 0.8992 (m170) cc_final: 0.8438 (m90) REVERT: k 205 GLU cc_start: 0.9467 (mt-10) cc_final: 0.9260 (pm20) REVERT: k 227 LEU cc_start: 0.9423 (mt) cc_final: 0.9191 (mm) REVERT: H 294 LEU cc_start: 0.8969 (mt) cc_final: 0.8605 (mt) REVERT: H 396 MET cc_start: 0.4155 (ptp) cc_final: 0.3833 (ptp) REVERT: H 449 LYS cc_start: 0.9331 (tptt) cc_final: 0.8855 (tttt) REVERT: I 128 TYR cc_start: 0.9285 (m-80) cc_final: 0.8862 (m-80) REVERT: I 148 LEU cc_start: 0.9321 (mp) cc_final: 0.9082 (tp) REVERT: I 160 LEU cc_start: 0.8693 (tp) cc_final: 0.8402 (mm) REVERT: I 173 MET cc_start: 0.7240 (mtp) cc_final: 0.6554 (mpp) REVERT: I 378 GLU cc_start: 0.7969 (tt0) cc_final: 0.7765 (pm20) REVERT: J 71 TYR cc_start: 0.9432 (m-80) cc_final: 0.8599 (m-80) REVERT: J 87 LYS cc_start: 0.9609 (ttpt) cc_final: 0.9206 (tptp) REVERT: J 94 TYR cc_start: 0.9027 (m-80) cc_final: 0.8728 (m-80) REVERT: J 103 ASN cc_start: 0.9476 (m-40) cc_final: 0.9063 (p0) REVERT: J 115 LEU cc_start: 0.9575 (mp) cc_final: 0.9134 (tt) REVERT: J 159 GLU cc_start: 0.9199 (mt-10) cc_final: 0.8906 (tp30) REVERT: J 160 ILE cc_start: 0.9477 (mt) cc_final: 0.9034 (pt) REVERT: J 188 TYR cc_start: 0.8024 (m-80) cc_final: 0.7709 (m-80) REVERT: J 222 TYR cc_start: 0.7333 (m-80) cc_final: 0.7092 (m-80) REVERT: J 277 ASN cc_start: 0.9188 (t0) cc_final: 0.8908 (m-40) REVERT: J 287 ASN cc_start: 0.8170 (m-40) cc_final: 0.7680 (t0) REVERT: J 321 VAL cc_start: 0.8716 (t) cc_final: 0.8483 (t) REVERT: J 337 LEU cc_start: 0.8105 (mp) cc_final: 0.7778 (pp) REVERT: K 63 LEU cc_start: 0.9146 (mt) cc_final: 0.8825 (pp) REVERT: K 69 LYS cc_start: 0.9698 (mttt) cc_final: 0.9456 (ptpp) REVERT: K 84 GLU cc_start: 0.9312 (mt-10) cc_final: 0.9006 (pt0) REVERT: K 109 ILE cc_start: 0.9518 (mt) cc_final: 0.9238 (mm) REVERT: K 118 TYR cc_start: 0.9165 (m-80) cc_final: 0.8769 (m-80) REVERT: K 144 ASN cc_start: 0.8033 (t0) cc_final: 0.6710 (m-40) REVERT: K 184 ILE cc_start: 0.9608 (mm) cc_final: 0.9382 (pt) REVERT: K 210 LEU cc_start: 0.8558 (tp) cc_final: 0.8243 (mt) REVERT: K 400 TYR cc_start: 0.8711 (m-80) cc_final: 0.7271 (m-10) REVERT: L 265 GLU cc_start: 0.8249 (mm-30) cc_final: 0.7850 (tt0) REVERT: L 346 LYS cc_start: 0.8413 (tttt) cc_final: 0.7605 (mmtm) REVERT: M 118 VAL cc_start: 0.9024 (t) cc_final: 0.8599 (t) REVERT: M 131 MET cc_start: 0.4672 (mtp) cc_final: 0.3975 (mtp) REVERT: M 151 ASP cc_start: 0.9061 (m-30) cc_final: 0.8729 (m-30) REVERT: M 298 ASP cc_start: 0.9405 (m-30) cc_final: 0.9165 (t0) REVERT: M 368 MET cc_start: 0.7967 (tpp) cc_final: 0.7737 (tpp) REVERT: M 413 GLU cc_start: 0.9401 (mt-10) cc_final: 0.9100 (mm-30) REVERT: N 140 MET cc_start: 0.7962 (tpt) cc_final: 0.7571 (tpt) REVERT: N 190 LEU cc_start: 0.9254 (mt) cc_final: 0.8952 (pp) REVERT: N 217 MET cc_start: 0.8250 (ttp) cc_final: 0.7966 (mmt) REVERT: N 219 ASN cc_start: 0.8742 (m-40) cc_final: 0.8457 (t0) REVERT: N 408 LEU cc_start: 0.9216 (tp) cc_final: 0.8857 (tt) REVERT: N 425 ASN cc_start: 0.9682 (m-40) cc_final: 0.9294 (p0) REVERT: N 455 MET cc_start: 0.9018 (ttt) cc_final: 0.8715 (ppp) REVERT: N 503 THR cc_start: 0.9365 (m) cc_final: 0.8489 (p) REVERT: N 555 ILE cc_start: 0.9562 (mt) cc_final: 0.9264 (tt) REVERT: N 582 ASP cc_start: 0.9094 (m-30) cc_final: 0.8665 (p0) REVERT: N 739 PHE cc_start: 0.8198 (m-10) cc_final: 0.7746 (m-10) REVERT: O 16 MET cc_start: 0.0207 (mmm) cc_final: -0.0195 (mtm) REVERT: O 106 PHE cc_start: 0.6726 (m-10) cc_final: 0.6383 (m-10) REVERT: P 236 GLU cc_start: 0.9530 (tt0) cc_final: 0.9150 (tt0) REVERT: P 239 GLN cc_start: 0.9199 (mt0) cc_final: 0.8963 (mp10) REVERT: P 266 TYR cc_start: 0.8174 (t80) cc_final: 0.7847 (t80) REVERT: P 388 ILE cc_start: 0.9117 (mt) cc_final: 0.8872 (mm) REVERT: Q 1 MET cc_start: 0.4278 (mtm) cc_final: 0.3873 (ttm) REVERT: Q 112 ASP cc_start: 0.8568 (m-30) cc_final: 0.8188 (t0) REVERT: Q 151 TYR cc_start: 0.8084 (p90) cc_final: 0.7787 (p90) REVERT: Q 155 LEU cc_start: 0.6971 (tp) cc_final: 0.6708 (pp) REVERT: Q 292 GLN cc_start: 0.7728 (tt0) cc_final: 0.6796 (pm20) REVERT: Q 294 ARG cc_start: 0.9337 (mtp180) cc_final: 0.9011 (ttp-170) REVERT: Q 326 MET cc_start: 0.9116 (mmp) cc_final: 0.8602 (mmt) REVERT: R 148 ASP cc_start: 0.6954 (m-30) cc_final: 0.6447 (t70) REVERT: R 197 MET cc_start: 0.7310 (ttp) cc_final: 0.6970 (mmt) REVERT: R 265 ASP cc_start: 0.8820 (m-30) cc_final: 0.8443 (m-30) REVERT: R 267 LYS cc_start: 0.9111 (pttt) cc_final: 0.8730 (mmtt) REVERT: S 404 LEU cc_start: 0.9240 (mt) cc_final: 0.8693 (tp) REVERT: S 471 LEU cc_start: 0.8620 (mt) cc_final: 0.8097 (mp) REVERT: T 117 ASN cc_start: 0.9232 (t0) cc_final: 0.9014 (m-40) REVERT: T 177 PHE cc_start: 0.6247 (m-10) cc_final: 0.5274 (m-10) REVERT: T 180 ILE cc_start: 0.8766 (mt) cc_final: 0.8052 (tp) REVERT: T 199 PHE cc_start: 0.9143 (p90) cc_final: 0.8926 (p90) REVERT: U 74 GLU cc_start: 0.9417 (tt0) cc_final: 0.9135 (pp20) REVERT: U 119 LEU cc_start: 0.8959 (tp) cc_final: 0.8673 (tp) REVERT: U 155 LEU cc_start: 0.9304 (tp) cc_final: 0.9066 (tp) REVERT: U 172 GLU cc_start: 0.9105 (mt-10) cc_final: 0.8888 (pt0) REVERT: U 265 LEU cc_start: 0.8805 (mt) cc_final: 0.8252 (pp) REVERT: U 283 ARG cc_start: 0.9171 (mmt-90) cc_final: 0.8722 (mtp85) REVERT: U 294 ASN cc_start: 0.9698 (m-40) cc_final: 0.9427 (t0) REVERT: V 145 GLN cc_start: 0.8832 (tt0) cc_final: 0.8084 (tt0) REVERT: V 161 THR cc_start: 0.8337 (m) cc_final: 0.7913 (p) REVERT: V 214 MET cc_start: 0.8904 (mtt) cc_final: 0.8461 (mmt) REVERT: V 217 HIS cc_start: 0.7616 (t-90) cc_final: 0.7338 (t-90) REVERT: V 290 ASN cc_start: 0.8898 (m110) cc_final: 0.8520 (m110) REVERT: V 291 ASN cc_start: 0.9083 (p0) cc_final: 0.8847 (p0) REVERT: W 38 GLN cc_start: 0.9176 (mt0) cc_final: 0.8921 (mm-40) REVERT: W 61 VAL cc_start: 0.7035 (t) cc_final: 0.6744 (p) REVERT: W 78 ASP cc_start: 0.8084 (t0) cc_final: 0.7444 (t0) REVERT: W 183 GLU cc_start: 0.8290 (tp30) cc_final: 0.7258 (tm-30) REVERT: X 89 LEU cc_start: 0.7848 (mt) cc_final: 0.7338 (mt) REVERT: Z 203 LEU cc_start: 0.7306 (tp) cc_final: 0.7104 (pp) REVERT: Z 479 THR cc_start: 0.4132 (m) cc_final: 0.3912 (p) REVERT: Z 525 MET cc_start: 0.5442 (mmp) cc_final: 0.5190 (tpp) REVERT: Z 862 MET cc_start: 0.3345 (mmm) cc_final: 0.1389 (ptm) outliers start: 1 outliers final: 0 residues processed: 4207 average time/residue: 1.0463 time to fit residues: 7329.3289 Evaluate side-chains 2071 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2071 time to evaluate : 9.076 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1322 random chunks: chunk 1116 optimal weight: 20.0000 chunk 1002 optimal weight: 10.0000 chunk 555 optimal weight: 1.9990 chunk 342 optimal weight: 2.9990 chunk 675 optimal weight: 2.9990 chunk 535 optimal weight: 9.9990 chunk 1036 optimal weight: 0.0870 chunk 400 optimal weight: 0.0970 chunk 630 optimal weight: 20.0000 chunk 771 optimal weight: 20.0000 chunk 1200 optimal weight: 0.1980 overall best weight: 1.0760 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 115 HIS ** 2 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 122 HIS ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 63 ASN ** 4 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 147 HIS 4 166 GLN 5 104 GLN 6 55 ASN 6 89 ASN ** b 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 115 HIS ** i 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 229 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 48 HIS h 169 GLN g 37 GLN g 146 HIS g 191 GLN f 104 GLN e 55 ASN e 113 GLN ** e 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 135 GLN ** a 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 182 HIS a 246 GLN A 181 ASN ** B 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 168 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 55 GLN D 162 GLN ** F 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 93 ASN ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 23 GLN G 207 ASN ** c 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 94 HIS d 120 GLN n 16 HIS n 55 GLN n 94 GLN n 162 GLN n 241 GLN ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 110 HIS k 23 GLN ** k 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 265 ASN H 330 GLN ** I 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 151 HIS ** I 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 331 HIS J 336 ASN ** K 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 144 ASN ** L 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 364 HIS M 74 GLN N 17 GLN N 34 GLN ** N 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 240 GLN N 256 GLN N 329 HIS N 340 HIS ** N 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 703 GLN N 712 ASN O 354 GLN ** O 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 38 GLN P 195 GLN P 210 ASN P 277 GLN P 336 HIS P 386 GLN ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 186 HIS Q 320 GLN Q 334 HIS R 184 GLN S 172 ASN ** S 334 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 127 GLN ** T 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 230 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 270 ASN U 297 GLN ** V 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 167 ASN V 290 ASN W 77 HIS W 100 HIS W 136 ASN ** W 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 170 HIS Z 332 ASN Z 833 GLN ** Z 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 74 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7760 moved from start: 0.4164 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 107053 Z= 0.205 Angle : 0.651 16.458 144632 Z= 0.338 Chirality : 0.044 0.214 16447 Planarity : 0.005 0.117 18629 Dihedral : 4.094 86.949 14502 Min Nonbonded Distance : 2.004 Molprobity Statistics. All-atom Clashscore : 15.58 Ramachandran Plot: Outliers : 0.18 % Allowed : 4.00 % Favored : 95.82 % Rotamer: Outliers : 0.07 % Allowed : 1.93 % Favored : 98.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.11 (0.06), residues: 13276 helix: -1.44 (0.06), residues: 5380 sheet: -0.57 (0.11), residues: 1819 loop : -1.49 (0.07), residues: 6077 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP N 362 HIS 0.013 0.001 HIS V 195 PHE 0.035 0.002 PHE L 267 TYR 0.026 0.002 TYR P 240 ARG 0.025 0.001 ARG f 148 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2659 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 2651 time to evaluate : 9.088 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 44 TYR cc_start: 0.6430 (m-80) cc_final: 0.5357 (m-80) REVERT: 1 111 ASN cc_start: 0.9234 (p0) cc_final: 0.8889 (p0) REVERT: 1 151 THR cc_start: 0.8665 (p) cc_final: 0.8459 (p) REVERT: 1 157 CYS cc_start: 0.7516 (m) cc_final: 0.7230 (m) REVERT: 1 163 GLU cc_start: 0.7621 (mm-30) cc_final: 0.7320 (mm-30) REVERT: 1 184 TRP cc_start: 0.7877 (m100) cc_final: 0.7452 (m100) REVERT: 1 203 GLU cc_start: 0.9034 (tt0) cc_final: 0.8807 (tm-30) REVERT: 2 51 GLN cc_start: 0.9124 (tm-30) cc_final: 0.8877 (tm-30) REVERT: 2 143 HIS cc_start: 0.8484 (m-70) cc_final: 0.7407 (m-70) REVERT: 2 147 SER cc_start: 0.8994 (t) cc_final: 0.7376 (t) REVERT: 2 149 ASP cc_start: 0.7590 (m-30) cc_final: 0.7228 (m-30) REVERT: 2 161 LEU cc_start: 0.7996 (mt) cc_final: 0.7508 (mt) REVERT: 2 182 LYS cc_start: 0.9355 (tptp) cc_final: 0.9049 (tptp) REVERT: 2 186 ASP cc_start: 0.9410 (m-30) cc_final: 0.8856 (p0) REVERT: 2 193 TRP cc_start: 0.8291 (m100) cc_final: 0.7739 (m100) REVERT: 2 214 GLU cc_start: 0.7719 (tm-30) cc_final: 0.7429 (tm-30) REVERT: 3 3 ASP cc_start: 0.9106 (t0) cc_final: 0.8693 (t0) REVERT: 3 38 ASN cc_start: 0.7913 (p0) cc_final: 0.7686 (p0) REVERT: 3 69 TYR cc_start: 0.8422 (t80) cc_final: 0.7871 (t80) REVERT: 3 85 GLU cc_start: 0.8867 (mp0) cc_final: 0.8667 (mp0) REVERT: 3 89 GLN cc_start: 0.9213 (mp10) cc_final: 0.8997 (mp10) REVERT: 3 95 LEU cc_start: 0.9625 (mt) cc_final: 0.9315 (tt) REVERT: 3 97 GLU cc_start: 0.9153 (mt-10) cc_final: 0.8868 (pp20) REVERT: 3 144 ASP cc_start: 0.9722 (m-30) cc_final: 0.9166 (p0) REVERT: 3 176 ASP cc_start: 0.8344 (m-30) cc_final: 0.8064 (m-30) REVERT: 4 15 LEU cc_start: 0.9289 (mp) cc_final: 0.9071 (tt) REVERT: 4 43 LEU cc_start: 0.9097 (tp) cc_final: 0.8817 (tp) REVERT: 4 46 PHE cc_start: 0.9062 (p90) cc_final: 0.8354 (p90) REVERT: 4 63 ASN cc_start: 0.9364 (m110) cc_final: 0.9085 (m110) REVERT: 4 72 ASP cc_start: 0.9132 (t0) cc_final: 0.8814 (t0) REVERT: 4 127 GLU cc_start: 0.8874 (tp30) cc_final: 0.8112 (tp30) REVERT: 4 169 GLU cc_start: 0.8931 (mt-10) cc_final: 0.8666 (mm-30) REVERT: 4 174 MET cc_start: 0.8799 (mmm) cc_final: 0.7557 (mtm) REVERT: 4 186 LYS cc_start: 0.9114 (pttt) cc_final: 0.8844 (tmtt) REVERT: 5 107 LYS cc_start: 0.9102 (ttmt) cc_final: 0.8532 (mmtm) REVERT: 5 108 LYS cc_start: 0.9622 (mmtt) cc_final: 0.8908 (mmtp) REVERT: 5 110 ILE cc_start: 0.7697 (mt) cc_final: 0.6845 (mp) REVERT: 5 120 MET cc_start: 0.9003 (ttt) cc_final: 0.8706 (tmm) REVERT: 5 131 GLU cc_start: 0.9393 (mm-30) cc_final: 0.9080 (tt0) REVERT: 5 156 LYS cc_start: 0.9673 (ttmm) cc_final: 0.9404 (ttmm) REVERT: 5 160 ASN cc_start: 0.8798 (m-40) cc_final: 0.8247 (m110) REVERT: 5 177 CYS cc_start: 0.9112 (m) cc_final: 0.8441 (p) REVERT: 6 93 TRP cc_start: 0.9289 (m100) cc_final: 0.8634 (m100) REVERT: 6 151 GLU cc_start: 0.8774 (mm-30) cc_final: 0.8471 (pt0) REVERT: 6 169 LEU cc_start: 0.9530 (mt) cc_final: 0.9268 (pp) REVERT: 6 233 LYS cc_start: 0.9402 (tttt) cc_final: 0.9081 (tptp) REVERT: 7 38 ILE cc_start: 0.9281 (mm) cc_final: 0.9067 (mm) REVERT: 7 48 LYS cc_start: 0.8884 (ptmt) cc_final: 0.8533 (tttp) REVERT: 7 73 GLU cc_start: 0.8604 (tp30) cc_final: 0.8374 (tp30) REVERT: 7 93 MET cc_start: 0.8344 (ttp) cc_final: 0.7944 (tmm) REVERT: 7 97 GLU cc_start: 0.9104 (tt0) cc_final: 0.8816 (tp30) REVERT: 7 101 LYS cc_start: 0.9510 (mmpt) cc_final: 0.8992 (mmtt) REVERT: 7 126 PHE cc_start: 0.9568 (t80) cc_final: 0.9326 (t80) REVERT: 7 132 VAL cc_start: 0.9657 (m) cc_final: 0.9436 (m) REVERT: 7 133 MET cc_start: 0.7945 (tpt) cc_final: 0.7563 (tpt) REVERT: 7 135 GLN cc_start: 0.9697 (mt0) cc_final: 0.9411 (pt0) REVERT: 7 139 LYS cc_start: 0.9300 (mtmm) cc_final: 0.9073 (ptpp) REVERT: 7 161 ARG cc_start: 0.8720 (ttm-80) cc_final: 0.8260 (mmm-85) REVERT: 7 212 ASN cc_start: 0.9370 (p0) cc_final: 0.8833 (p0) REVERT: 7 221 ASP cc_start: 0.7601 (t0) cc_final: 0.7291 (t0) REVERT: b 47 ASN cc_start: 0.8229 (t0) cc_final: 0.7856 (t0) REVERT: b 57 HIS cc_start: 0.8258 (t-90) cc_final: 0.8023 (t70) REVERT: b 85 TYR cc_start: 0.9221 (t80) cc_final: 0.8760 (t80) REVERT: b 111 ASN cc_start: 0.9468 (p0) cc_final: 0.9171 (p0) REVERT: b 112 LEU cc_start: 0.8903 (mt) cc_final: 0.8654 (mt) REVERT: b 126 LYS cc_start: 0.9009 (mmpt) cc_final: 0.8781 (mmmm) REVERT: b 164 ASN cc_start: 0.8972 (m-40) cc_final: 0.8761 (m-40) REVERT: b 180 GLN cc_start: 0.8716 (mm-40) cc_final: 0.8515 (tp40) REVERT: i 71 TRP cc_start: 0.7426 (m100) cc_final: 0.6635 (m100) REVERT: i 153 TYR cc_start: 0.7855 (p90) cc_final: 0.7527 (p90) REVERT: i 154 LEU cc_start: 0.8182 (mt) cc_final: 0.7847 (mt) REVERT: i 183 LEU cc_start: 0.9185 (tp) cc_final: 0.8905 (pp) REVERT: i 189 GLN cc_start: 0.9122 (tp-100) cc_final: 0.8550 (tp-100) REVERT: h 11 ILE cc_start: 0.8138 (pt) cc_final: 0.7864 (mp) REVERT: h 41 GLU cc_start: 0.8616 (pp20) cc_final: 0.8412 (pp20) REVERT: h 63 LEU cc_start: 0.9553 (mt) cc_final: 0.9252 (mt) REVERT: h 85 GLU cc_start: 0.9338 (pm20) cc_final: 0.8914 (pm20) REVERT: h 129 CYS cc_start: 0.8751 (t) cc_final: 0.8268 (p) REVERT: h 161 GLU cc_start: 0.9099 (mm-30) cc_final: 0.8828 (tm-30) REVERT: h 169 GLN cc_start: 0.8379 (mm-40) cc_final: 0.7902 (mm-40) REVERT: h 191 LYS cc_start: 0.9118 (mtmt) cc_final: 0.8882 (mtmm) REVERT: h 202 MET cc_start: 0.8035 (pmm) cc_final: 0.7805 (pmm) REVERT: g 60 ILE cc_start: 0.9720 (mt) cc_final: 0.9475 (tp) REVERT: g 63 ASN cc_start: 0.9402 (m-40) cc_final: 0.8794 (m110) REVERT: g 101 ASN cc_start: 0.9221 (m-40) cc_final: 0.8933 (m-40) REVERT: g 113 LYS cc_start: 0.9012 (tmtt) cc_final: 0.8810 (tptt) REVERT: f 126 ASP cc_start: 0.6898 (m-30) cc_final: 0.6615 (t0) REVERT: f 163 TYR cc_start: 0.8527 (t80) cc_final: 0.7819 (t80) REVERT: f 181 ARG cc_start: 0.9120 (mmm160) cc_final: 0.8897 (mmp-170) REVERT: f 209 THR cc_start: 0.9264 (p) cc_final: 0.8803 (t) REVERT: f 267 ASP cc_start: 0.8760 (t0) cc_final: 0.8346 (t0) REVERT: e 59 GLU cc_start: 0.8942 (tp30) cc_final: 0.8574 (tm-30) REVERT: e 87 PHE cc_start: 0.9180 (t80) cc_final: 0.8868 (t80) REVERT: e 92 LYS cc_start: 0.8839 (tttt) cc_final: 0.8636 (ttpp) REVERT: e 111 ASN cc_start: 0.9419 (m-40) cc_final: 0.9151 (m-40) REVERT: e 112 ILE cc_start: 0.9685 (mt) cc_final: 0.9407 (mt) REVERT: e 149 SER cc_start: 0.8925 (p) cc_final: 0.8581 (p) REVERT: e 166 MET cc_start: 0.8289 (tpp) cc_final: 0.7707 (tpp) REVERT: a 97 GLU cc_start: 0.8199 (pp20) cc_final: 0.7910 (pp20) REVERT: a 103 LEU cc_start: 0.9545 (mt) cc_final: 0.9335 (mt) REVERT: a 124 TYR cc_start: 0.8174 (m-80) cc_final: 0.7813 (m-80) REVERT: a 127 GLU cc_start: 0.8743 (mt-10) cc_final: 0.8384 (mt-10) REVERT: a 128 TYR cc_start: 0.9546 (t80) cc_final: 0.9330 (t80) REVERT: a 135 GLN cc_start: 0.9239 (mt0) cc_final: 0.8967 (tm-30) REVERT: a 183 MET cc_start: 0.7936 (mmt) cc_final: 0.6659 (mmt) REVERT: a 212 ASN cc_start: 0.9016 (p0) cc_final: 0.8711 (p0) REVERT: A 61 ASP cc_start: 0.8639 (t0) cc_final: 0.8269 (t0) REVERT: A 73 PHE cc_start: 0.9417 (m-80) cc_final: 0.9048 (m-80) REVERT: A 89 ASP cc_start: 0.9045 (m-30) cc_final: 0.8835 (m-30) REVERT: A 106 TYR cc_start: 0.8728 (t80) cc_final: 0.7812 (t80) REVERT: A 111 ASP cc_start: 0.8249 (m-30) cc_final: 0.8007 (m-30) REVERT: A 225 VAL cc_start: 0.9353 (t) cc_final: 0.9021 (t) REVERT: B 37 ILE cc_start: 0.9382 (mt) cc_final: 0.9180 (mp) REVERT: B 88 LYS cc_start: 0.9342 (mttp) cc_final: 0.8856 (mtpt) REVERT: B 108 LYS cc_start: 0.9025 (mtmt) cc_final: 0.8668 (tppt) REVERT: B 117 ILE cc_start: 0.9369 (pt) cc_final: 0.9167 (pt) REVERT: B 136 ILE cc_start: 0.9761 (mm) cc_final: 0.9528 (tp) REVERT: B 149 GLN cc_start: 0.8486 (tt0) cc_final: 0.8176 (tm-30) REVERT: B 150 VAL cc_start: 0.9150 (t) cc_final: 0.8647 (t) REVERT: B 181 ASP cc_start: 0.9395 (m-30) cc_final: 0.8716 (p0) REVERT: B 209 ILE cc_start: 0.9004 (mm) cc_final: 0.8798 (pt) REVERT: C 5 ARG cc_start: 0.7638 (mtt180) cc_final: 0.7075 (ptm160) REVERT: C 71 ASP cc_start: 0.8691 (p0) cc_final: 0.8197 (p0) REVERT: C 83 ASP cc_start: 0.8841 (m-30) cc_final: 0.8492 (m-30) REVERT: C 97 ASN cc_start: 0.9032 (m-40) cc_final: 0.8648 (m-40) REVERT: C 114 ARG cc_start: 0.9322 (tpp-160) cc_final: 0.8710 (tpp80) REVERT: C 137 TYR cc_start: 0.9559 (m-80) cc_final: 0.9165 (m-80) REVERT: C 199 LYS cc_start: 0.9214 (mttt) cc_final: 0.8993 (mmtm) REVERT: C 233 GLN cc_start: 0.9559 (tm-30) cc_final: 0.9273 (tm-30) REVERT: D 9 SER cc_start: 0.8734 (m) cc_final: 0.8257 (p) REVERT: D 16 HIS cc_start: 0.9523 (m90) cc_final: 0.9247 (m90) REVERT: D 92 GLU cc_start: 0.9539 (tp30) cc_final: 0.9269 (tp30) REVERT: D 98 LEU cc_start: 0.9790 (tt) cc_final: 0.9554 (tt) REVERT: D 133 THR cc_start: 0.9549 (p) cc_final: 0.9348 (t) REVERT: D 173 GLU cc_start: 0.8877 (mp0) cc_final: 0.8546 (mp0) REVERT: D 216 LYS cc_start: 0.8883 (mtpt) cc_final: 0.8604 (mmtm) REVERT: E 66 LYS cc_start: 0.9444 (mmpt) cc_final: 0.9013 (mmmt) REVERT: E 69 GLU cc_start: 0.8741 (tt0) cc_final: 0.8460 (tt0) REVERT: E 78 MET cc_start: 0.8590 (ptp) cc_final: 0.8284 (ptp) REVERT: E 88 MET cc_start: 0.9508 (tpp) cc_final: 0.9245 (tpp) REVERT: E 103 TYR cc_start: 0.9454 (m-80) cc_final: 0.9121 (m-10) REVERT: E 104 ASP cc_start: 0.8583 (t0) cc_final: 0.8324 (p0) REVERT: E 113 THR cc_start: 0.8801 (m) cc_final: 0.8458 (p) REVERT: E 130 GLU cc_start: 0.5833 (tp30) cc_final: 0.5395 (pm20) REVERT: E 143 LEU cc_start: 0.9358 (mt) cc_final: 0.8843 (mt) REVERT: E 156 PHE cc_start: 0.9215 (m-80) cc_final: 0.8556 (m-10) REVERT: E 225 GLN cc_start: 0.9376 (pm20) cc_final: 0.8832 (pm20) REVERT: E 226 ASP cc_start: 0.9437 (m-30) cc_final: 0.8932 (m-30) REVERT: F 41 ASN cc_start: 0.8463 (m-40) cc_final: 0.8104 (m110) REVERT: F 67 ASP cc_start: 0.9139 (t0) cc_final: 0.8335 (t70) REVERT: F 87 TYR cc_start: 0.9099 (t80) cc_final: 0.8881 (t80) REVERT: F 90 GLN cc_start: 0.9569 (mt0) cc_final: 0.9183 (tm-30) REVERT: F 93 ASN cc_start: 0.9395 (m110) cc_final: 0.8940 (m110) REVERT: F 107 ARG cc_start: 0.9011 (ttm110) cc_final: 0.8531 (tpp80) REVERT: F 111 LEU cc_start: 0.9574 (mt) cc_final: 0.9217 (mm) REVERT: F 115 LYS cc_start: 0.9254 (mmtt) cc_final: 0.8121 (tmtt) REVERT: F 139 LYS cc_start: 0.8756 (pttt) cc_final: 0.8155 (mtmm) REVERT: F 171 TYR cc_start: 0.8991 (t80) cc_final: 0.8709 (t80) REVERT: F 174 ARG cc_start: 0.8954 (ptt90) cc_final: 0.8745 (ptt90) REVERT: F 215 ILE cc_start: 0.8893 (tt) cc_final: 0.8611 (mp) REVERT: F 226 ASP cc_start: 0.8927 (t0) cc_final: 0.8624 (m-30) REVERT: G 104 LYS cc_start: 0.9178 (tmmt) cc_final: 0.8800 (pttt) REVERT: G 115 ARG cc_start: 0.8207 (tpp-160) cc_final: 0.7948 (mmm160) REVERT: G 132 PHE cc_start: 0.7548 (m-80) cc_final: 0.7184 (m-80) REVERT: G 242 PHE cc_start: 0.8816 (t80) cc_final: 0.8258 (t80) REVERT: G 248 ASN cc_start: 0.8231 (m-40) cc_final: 0.7656 (p0) REVERT: c 56 GLN cc_start: 0.9147 (mt0) cc_final: 0.8896 (mt0) REVERT: c 79 ILE cc_start: 0.8663 (mt) cc_final: 0.8428 (tp) REVERT: c 92 ASN cc_start: 0.9728 (t0) cc_final: 0.9485 (t0) REVERT: c 124 LEU cc_start: 0.9649 (tp) cc_final: 0.9304 (mm) REVERT: c 128 TYR cc_start: 0.9111 (m-10) cc_final: 0.8904 (m-80) REVERT: c 204 GLU cc_start: 0.8557 (mt-10) cc_final: 0.8280 (mm-30) REVERT: j 2 THR cc_start: 0.7499 (m) cc_final: 0.7041 (p) REVERT: j 4 ARG cc_start: 0.7223 (mmt180) cc_final: 0.5763 (mtt180) REVERT: j 84 VAL cc_start: 0.9305 (t) cc_final: 0.8810 (m) REVERT: j 88 LYS cc_start: 0.9376 (mppt) cc_final: 0.9151 (mmtm) REVERT: j 91 LYS cc_start: 0.9463 (mtmm) cc_final: 0.9175 (pttm) REVERT: j 94 HIS cc_start: 0.8585 (m90) cc_final: 0.8238 (m90) REVERT: j 130 PHE cc_start: 0.8610 (m-80) cc_final: 0.8348 (m-10) REVERT: j 151 ASP cc_start: 0.7436 (m-30) cc_final: 0.6677 (m-30) REVERT: j 241 GLN cc_start: 0.9119 (tp40) cc_final: 0.8913 (tp-100) REVERT: d 85 GLU cc_start: 0.9229 (mt-10) cc_final: 0.8703 (mp0) REVERT: d 89 ASN cc_start: 0.9168 (m110) cc_final: 0.8889 (m-40) REVERT: d 103 ASN cc_start: 0.9581 (t0) cc_final: 0.9227 (t0) REVERT: d 137 TYR cc_start: 0.8513 (m-80) cc_final: 0.7466 (m-10) REVERT: n 4 TYR cc_start: 0.8151 (t80) cc_final: 0.7464 (t80) REVERT: n 8 LEU cc_start: 0.9044 (mm) cc_final: 0.8637 (mm) REVERT: n 16 HIS cc_start: 0.8256 (m90) cc_final: 0.7995 (m-70) REVERT: n 21 GLU cc_start: 0.9315 (OUTLIER) cc_final: 0.8487 (pt0) REVERT: n 43 VAL cc_start: 0.8911 (t) cc_final: 0.8674 (p) REVERT: n 92 GLU cc_start: 0.9249 (tp30) cc_final: 0.8875 (tp30) REVERT: n 102 ASP cc_start: 0.9042 (t0) cc_final: 0.8796 (p0) REVERT: n 174 PHE cc_start: 0.8676 (m-80) cc_final: 0.8438 (m-80) REVERT: m 66 LYS cc_start: 0.8876 (mmpt) cc_final: 0.8242 (mmmt) REVERT: m 108 ASN cc_start: 0.8933 (m-40) cc_final: 0.8498 (m-40) REVERT: m 134 MET cc_start: 0.7077 (mtp) cc_final: 0.5405 (ttp) REVERT: m 202 LYS cc_start: 0.9497 (tttt) cc_final: 0.9141 (tmtt) REVERT: l 65 LYS cc_start: 0.8451 (tttm) cc_final: 0.8157 (tmtt) REVERT: l 115 LYS cc_start: 0.9308 (tttp) cc_final: 0.9074 (tptp) REVERT: k 8 TYR cc_start: 0.7511 (m-80) cc_final: 0.7021 (m-10) REVERT: k 18 ASP cc_start: 0.9599 (m-30) cc_final: 0.9249 (p0) REVERT: k 67 ILE cc_start: 0.9242 (mt) cc_final: 0.8920 (tt) REVERT: k 78 TYR cc_start: 0.7838 (p90) cc_final: 0.7399 (p90) REVERT: k 87 HIS cc_start: 0.8469 (t70) cc_final: 0.8225 (t70) REVERT: k 147 HIS cc_start: 0.8497 (m90) cc_final: 0.8145 (m90) REVERT: k 149 TYR cc_start: 0.8622 (m-80) cc_final: 0.8248 (m-80) REVERT: k 150 MET cc_start: 0.8681 (ttp) cc_final: 0.8439 (tmm) REVERT: k 152 GLU cc_start: 0.9577 (mt-10) cc_final: 0.9216 (mt-10) REVERT: k 178 LYS cc_start: 0.9501 (mttt) cc_final: 0.8944 (pttm) REVERT: k 181 ASP cc_start: 0.8988 (m-30) cc_final: 0.8301 (p0) REVERT: k 182 HIS cc_start: 0.8970 (m170) cc_final: 0.8462 (m170) REVERT: k 241 ASP cc_start: 0.9102 (m-30) cc_final: 0.8710 (m-30) REVERT: k 245 LYS cc_start: 0.9444 (mmpt) cc_final: 0.8945 (tptp) REVERT: H 352 MET cc_start: 0.8733 (ptt) cc_final: 0.8049 (ptt) REVERT: H 381 ASP cc_start: 0.9344 (p0) cc_final: 0.8715 (p0) REVERT: I 128 TYR cc_start: 0.9217 (m-80) cc_final: 0.8759 (m-80) REVERT: I 154 MET cc_start: 0.9102 (mmm) cc_final: 0.8597 (tpp) REVERT: I 173 MET cc_start: 0.6804 (mtp) cc_final: 0.6253 (mpp) REVERT: I 222 TYR cc_start: 0.9008 (m-80) cc_final: 0.8712 (m-80) REVERT: I 355 LEU cc_start: 0.8237 (mm) cc_final: 0.7744 (pt) REVERT: I 378 GLU cc_start: 0.7969 (tt0) cc_final: 0.7745 (pm20) REVERT: J 103 ASN cc_start: 0.9442 (m-40) cc_final: 0.9179 (p0) REVERT: J 124 LYS cc_start: 0.9665 (pttt) cc_final: 0.9445 (pttp) REVERT: J 188 TYR cc_start: 0.8102 (m-80) cc_final: 0.7682 (m-80) REVERT: J 222 TYR cc_start: 0.7537 (m-80) cc_final: 0.7328 (m-80) REVERT: J 287 ASN cc_start: 0.8274 (m-40) cc_final: 0.8038 (t0) REVERT: J 292 MET cc_start: 0.9008 (mtm) cc_final: 0.8802 (ptt) REVERT: K 84 GLU cc_start: 0.9138 (mt-10) cc_final: 0.8930 (mt-10) REVERT: K 135 MET cc_start: 0.6891 (tpt) cc_final: 0.6680 (tpt) REVERT: K 184 ILE cc_start: 0.9415 (mm) cc_final: 0.9162 (pt) REVERT: K 196 ASP cc_start: 0.8822 (p0) cc_final: 0.8482 (p0) REVERT: K 199 GLU cc_start: 0.9392 (mt-10) cc_final: 0.9149 (tm-30) REVERT: K 303 MET cc_start: 0.2622 (ptt) cc_final: 0.2405 (ptt) REVERT: K 398 ASN cc_start: 0.9370 (m-40) cc_final: 0.9060 (m-40) REVERT: K 400 TYR cc_start: 0.8578 (m-80) cc_final: 0.8189 (m-80) REVERT: L 133 ASN cc_start: 0.8832 (m-40) cc_final: 0.8503 (p0) REVERT: L 155 ILE cc_start: 0.8867 (mm) cc_final: 0.8462 (mm) REVERT: L 265 GLU cc_start: 0.8402 (mm-30) cc_final: 0.7882 (tt0) REVERT: L 306 MET cc_start: 0.8184 (mtp) cc_final: 0.7679 (ttt) REVERT: L 416 MET cc_start: 0.4051 (mmm) cc_final: 0.3731 (mmm) REVERT: M 131 MET cc_start: 0.4914 (mtp) cc_final: 0.3998 (mtp) REVERT: M 201 MET cc_start: 0.5951 (mtm) cc_final: 0.5536 (mtt) REVERT: M 368 MET cc_start: 0.7896 (tpp) cc_final: 0.7619 (tpp) REVERT: M 400 MET cc_start: 0.8181 (ttm) cc_final: 0.7834 (tpp) REVERT: N 140 MET cc_start: 0.8028 (tpt) cc_final: 0.7471 (tpt) REVERT: N 190 LEU cc_start: 0.9143 (mt) cc_final: 0.8705 (pp) REVERT: N 217 MET cc_start: 0.8287 (ttp) cc_final: 0.8064 (mmt) REVERT: N 425 ASN cc_start: 0.9768 (m-40) cc_final: 0.9553 (p0) REVERT: N 555 ILE cc_start: 0.9629 (mt) cc_final: 0.9298 (tt) REVERT: N 613 HIS cc_start: 0.8797 (p-80) cc_final: 0.8342 (p90) REVERT: N 739 PHE cc_start: 0.8566 (m-10) cc_final: 0.8179 (m-10) REVERT: O 16 MET cc_start: 0.0738 (mmm) cc_final: 0.0092 (mtm) REVERT: O 158 ASP cc_start: 0.8645 (p0) cc_final: 0.8199 (p0) REVERT: O 172 TYR cc_start: 0.9029 (m-80) cc_final: 0.8807 (m-80) REVERT: O 226 LYS cc_start: 0.8605 (mttt) cc_final: 0.8299 (pttp) REVERT: P 101 MET cc_start: 0.8993 (mmp) cc_final: 0.8686 (mmm) REVERT: P 171 MET cc_start: 0.1109 (ptm) cc_final: -0.0254 (pmm) REVERT: P 182 GLU cc_start: 0.9251 (mp0) cc_final: 0.9014 (pm20) REVERT: P 236 GLU cc_start: 0.9409 (tt0) cc_final: 0.9065 (tp30) REVERT: P 239 GLN cc_start: 0.9109 (mt0) cc_final: 0.8451 (mt0) REVERT: P 266 TYR cc_start: 0.8427 (t80) cc_final: 0.8167 (t80) REVERT: Q 112 ASP cc_start: 0.8548 (m-30) cc_final: 0.8069 (t0) REVERT: Q 213 GLN cc_start: 0.8768 (tt0) cc_final: 0.8271 (tp40) REVERT: Q 229 ASP cc_start: 0.9100 (m-30) cc_final: 0.8368 (p0) REVERT: Q 265 MET cc_start: 0.8934 (ptp) cc_final: 0.8563 (ptp) REVERT: Q 266 LEU cc_start: 0.8264 (mm) cc_final: 0.7583 (tp) REVERT: Q 271 MET cc_start: 0.8840 (mmt) cc_final: 0.8602 (mtp) REVERT: Q 292 GLN cc_start: 0.8099 (tt0) cc_final: 0.7830 (tp-100) REVERT: Q 299 MET cc_start: 0.8893 (mtt) cc_final: 0.7964 (mtt) REVERT: Q 304 GLU cc_start: 0.9369 (mt-10) cc_final: 0.9034 (mm-30) REVERT: Q 326 MET cc_start: 0.9199 (mmp) cc_final: 0.8981 (mmm) REVERT: Q 383 ASP cc_start: 0.9376 (m-30) cc_final: 0.9119 (m-30) REVERT: Q 385 ILE cc_start: 0.8975 (mt) cc_final: 0.8464 (mt) REVERT: Q 409 TYR cc_start: 0.9015 (t80) cc_final: 0.8793 (t80) REVERT: Q 424 ASP cc_start: 0.9735 (m-30) cc_final: 0.9421 (m-30) REVERT: R 24 TYR cc_start: 0.8447 (t80) cc_final: 0.8134 (t80) REVERT: R 119 LYS cc_start: 0.8079 (mttt) cc_final: 0.7686 (tmmt) REVERT: R 148 ASP cc_start: 0.6917 (m-30) cc_final: 0.6684 (p0) REVERT: R 197 MET cc_start: 0.7333 (ttp) cc_final: 0.6937 (mmt) REVERT: S 196 ARG cc_start: 0.5344 (ttt-90) cc_final: 0.4353 (mtm110) REVERT: S 345 TYR cc_start: 0.7871 (t80) cc_final: 0.7608 (t80) REVERT: S 471 LEU cc_start: 0.8666 (mt) cc_final: 0.8284 (mp) REVERT: T 20 TYR cc_start: 0.7483 (m-80) cc_final: 0.6982 (m-10) REVERT: T 117 ASN cc_start: 0.9281 (t0) cc_final: 0.8910 (m-40) REVERT: T 175 ASP cc_start: 0.9080 (t70) cc_final: 0.8867 (p0) REVERT: U 19 LEU cc_start: 0.9304 (mt) cc_final: 0.8906 (pp) REVERT: U 81 LYS cc_start: 0.9411 (mtmm) cc_final: 0.9074 (tmtt) REVERT: U 172 GLU cc_start: 0.9151 (mt-10) cc_final: 0.8913 (pt0) REVERT: U 194 LEU cc_start: 0.9178 (mt) cc_final: 0.8904 (pp) REVERT: U 265 LEU cc_start: 0.8685 (mt) cc_final: 0.8255 (pp) REVERT: U 283 ARG cc_start: 0.9200 (mmt-90) cc_final: 0.8624 (mmt180) REVERT: U 294 ASN cc_start: 0.9729 (m-40) cc_final: 0.9467 (t0) REVERT: V 36 LYS cc_start: 0.9321 (mmmt) cc_final: 0.9043 (mptt) REVERT: V 69 PHE cc_start: 0.9151 (t80) cc_final: 0.8714 (t80) REVERT: V 71 MET cc_start: 0.5983 (tpt) cc_final: 0.5313 (tpt) REVERT: V 94 MET cc_start: 0.8004 (mtm) cc_final: 0.6683 (ttt) REVERT: V 145 GLN cc_start: 0.8705 (tt0) cc_final: 0.8163 (tt0) REVERT: V 160 ASP cc_start: 0.6530 (t0) cc_final: 0.6253 (t0) REVERT: V 161 THR cc_start: 0.8059 (m) cc_final: 0.7670 (p) REVERT: V 214 MET cc_start: 0.8866 (mtt) cc_final: 0.8431 (mmt) REVERT: V 290 ASN cc_start: 0.8925 (m-40) cc_final: 0.8609 (m110) REVERT: W 44 ASN cc_start: 0.9409 (t0) cc_final: 0.9195 (m110) REVERT: W 61 VAL cc_start: 0.7119 (t) cc_final: 0.6878 (p) REVERT: W 183 GLU cc_start: 0.8359 (tp30) cc_final: 0.7386 (tm-30) REVERT: Z 203 LEU cc_start: 0.7121 (tp) cc_final: 0.6917 (pp) REVERT: Z 525 MET cc_start: 0.5641 (mmp) cc_final: 0.5344 (tpp) REVERT: Z 862 MET cc_start: 0.3336 (mmm) cc_final: 0.1130 (ptm) outliers start: 8 outliers final: 1 residues processed: 2655 average time/residue: 0.9693 time to fit residues: 4339.4999 Evaluate side-chains 1773 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1771 time to evaluate : 9.038 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1322 random chunks: chunk 667 optimal weight: 7.9990 chunk 372 optimal weight: 3.9990 chunk 999 optimal weight: 9.9990 chunk 817 optimal weight: 0.0010 chunk 331 optimal weight: 6.9990 chunk 1202 optimal weight: 7.9990 chunk 1299 optimal weight: 7.9990 chunk 1071 optimal weight: 4.9990 chunk 1192 optimal weight: 20.0000 chunk 410 optimal weight: 5.9990 chunk 964 optimal weight: 10.0000 overall best weight: 4.3994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 57 HIS 1 79 GLN 1 88 GLN 1 108 ASN 2 64 HIS ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 63 ASN ** 4 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 104 GLN 5 241 HIS ** 6 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 88 GLN b 108 ASN i 86 GLN i 143 HIS ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 229 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 104 GLN e 55 ASN ** e 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 175 GLN ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 185 HIS A 209 HIS ** B 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 139 HIS ** C 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 93 ASN ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 68 GLN G 195 GLN ** G 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 59 GLN d 120 GLN ** d 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 87 HIS ** k 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 265 ASN I 151 HIS ** I 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 254 GLN I 266 GLN ** I 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 418 GLN J 49 ASN ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 123 HIS ** J 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 74 HIS ** K 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 244 HIS ** L 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 310 ASN ** N 360 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 105 GLN O 122 HIS ** P 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 230 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 418 ASN Q 247 HIS ** Q 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 361 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 35 GLN ** R 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 172 ASN ** S 334 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 469 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 255 GLN ** T 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 172 GLN V 193 ASN ** V 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 290 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 100 HIS ** W 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 435 GLN ** Z 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8034 moved from start: 0.5903 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.179 107053 Z= 0.340 Angle : 0.748 15.372 144632 Z= 0.388 Chirality : 0.045 0.370 16447 Planarity : 0.005 0.094 18629 Dihedral : 4.601 74.823 14502 Min Nonbonded Distance : 2.009 Molprobity Statistics. All-atom Clashscore : 22.73 Ramachandran Plot: Outliers : 0.15 % Allowed : 4.93 % Favored : 94.92 % Rotamer: Outliers : 0.15 % Allowed : 2.70 % Favored : 97.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.48 (0.07), residues: 13276 helix: -0.61 (0.06), residues: 5519 sheet: -0.58 (0.11), residues: 1954 loop : -1.39 (0.08), residues: 5803 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP 5 273 HIS 0.015 0.002 HIS V 217 PHE 0.042 0.002 PHE k 242 TYR 0.030 0.002 TYR H 249 ARG 0.021 0.001 ARG H 390 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2182 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 2165 time to evaluate : 9.199 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 23 MET cc_start: 0.7706 (ttp) cc_final: 0.7455 (ttm) REVERT: 1 44 TYR cc_start: 0.6285 (m-80) cc_final: 0.4673 (m-80) REVERT: 1 47 ASN cc_start: 0.9310 (t0) cc_final: 0.8983 (t0) REVERT: 1 103 GLU cc_start: 0.9166 (mm-30) cc_final: 0.8894 (mm-30) REVERT: 1 164 ASN cc_start: 0.8604 (t0) cc_final: 0.8272 (t0) REVERT: 1 165 MET cc_start: 0.7550 (ttt) cc_final: 0.5006 (ttt) REVERT: 1 184 TRP cc_start: 0.8419 (m100) cc_final: 0.8087 (m100) REVERT: 1 207 PHE cc_start: 0.9138 (m-80) cc_final: 0.8884 (m-80) REVERT: 2 51 GLN cc_start: 0.9266 (tm-30) cc_final: 0.8943 (tm-30) REVERT: 2 143 HIS cc_start: 0.8740 (m-70) cc_final: 0.7748 (m-70) REVERT: 2 149 ASP cc_start: 0.8611 (m-30) cc_final: 0.8366 (m-30) REVERT: 2 161 LEU cc_start: 0.8175 (mt) cc_final: 0.7779 (mt) REVERT: 2 182 LYS cc_start: 0.9453 (tptp) cc_final: 0.9029 (tptp) REVERT: 3 3 ASP cc_start: 0.9244 (t0) cc_final: 0.8891 (t0) REVERT: 3 32 GLN cc_start: 0.9422 (mp10) cc_final: 0.9136 (mp10) REVERT: 3 38 ASN cc_start: 0.8253 (p0) cc_final: 0.7936 (p0) REVERT: 3 43 ILE cc_start: 0.9553 (tt) cc_final: 0.8475 (pt) REVERT: 3 69 TYR cc_start: 0.9108 (t80) cc_final: 0.8394 (t80) REVERT: 3 89 GLN cc_start: 0.9202 (mp10) cc_final: 0.8978 (mp10) REVERT: 3 115 LYS cc_start: 0.9357 (pptt) cc_final: 0.9091 (pptt) REVERT: 4 46 PHE cc_start: 0.9402 (p90) cc_final: 0.8833 (p90) REVERT: 4 58 GLU cc_start: 0.9385 (tt0) cc_final: 0.9079 (tp30) REVERT: 4 63 ASN cc_start: 0.9473 (m-40) cc_final: 0.9183 (m110) REVERT: 4 122 LEU cc_start: 0.9169 (mt) cc_final: 0.8705 (mt) REVERT: 4 174 MET cc_start: 0.8719 (mmm) cc_final: 0.7851 (mtm) REVERT: 4 186 LYS cc_start: 0.9255 (pttt) cc_final: 0.8869 (tmtt) REVERT: 5 104 GLN cc_start: 0.8314 (OUTLIER) cc_final: 0.7955 (tp40) REVERT: 5 107 LYS cc_start: 0.9424 (ttmt) cc_final: 0.8861 (mmtm) REVERT: 5 108 LYS cc_start: 0.9483 (mmtt) cc_final: 0.8700 (mmtp) REVERT: 5 110 ILE cc_start: 0.8734 (mt) cc_final: 0.8243 (tp) REVERT: 5 120 MET cc_start: 0.9036 (ttt) cc_final: 0.8792 (tmm) REVERT: 5 160 ASN cc_start: 0.9051 (m-40) cc_final: 0.8563 (m110) REVERT: 5 177 CYS cc_start: 0.9117 (m) cc_final: 0.8333 (p) REVERT: 5 179 TYR cc_start: 0.7620 (t80) cc_final: 0.7371 (t80) REVERT: 5 222 ASP cc_start: 0.9085 (p0) cc_final: 0.8775 (p0) REVERT: 5 226 GLU cc_start: 0.9354 (pm20) cc_final: 0.8698 (pm20) REVERT: 5 233 LYS cc_start: 0.9501 (ptpp) cc_final: 0.9211 (ptpp) REVERT: 5 274 LYS cc_start: 0.9423 (ttmm) cc_final: 0.8709 (tptp) REVERT: 5 277 GLU cc_start: 0.9380 (pp20) cc_final: 0.8926 (pp20) REVERT: 6 89 ASN cc_start: 0.9326 (m110) cc_final: 0.8753 (t0) REVERT: 6 93 TRP cc_start: 0.9423 (m100) cc_final: 0.8014 (m100) REVERT: 6 113 GLN cc_start: 0.9470 (tt0) cc_final: 0.9222 (tm-30) REVERT: 6 151 GLU cc_start: 0.9107 (mm-30) cc_final: 0.8539 (mt-10) REVERT: 6 233 LYS cc_start: 0.9516 (tttt) cc_final: 0.9285 (tptp) REVERT: 7 93 MET cc_start: 0.8634 (ttp) cc_final: 0.8055 (tmm) REVERT: 7 97 GLU cc_start: 0.9166 (tt0) cc_final: 0.8855 (tp30) REVERT: 7 101 LYS cc_start: 0.9537 (mmpt) cc_final: 0.8990 (mmtt) REVERT: 7 126 PHE cc_start: 0.9605 (t80) cc_final: 0.9053 (t80) REVERT: 7 132 VAL cc_start: 0.9643 (m) cc_final: 0.9358 (m) REVERT: 7 133 MET cc_start: 0.8625 (tpt) cc_final: 0.8390 (tpt) REVERT: 7 135 GLN cc_start: 0.9735 (mt0) cc_final: 0.9502 (mt0) REVERT: 7 139 LYS cc_start: 0.9543 (mtmm) cc_final: 0.9320 (mttp) REVERT: 7 161 ARG cc_start: 0.8743 (ttm-80) cc_final: 0.8389 (mmm-85) REVERT: 7 208 GLU cc_start: 0.9081 (tp30) cc_final: 0.8586 (tp30) REVERT: 7 212 ASN cc_start: 0.9427 (p0) cc_final: 0.8957 (p0) REVERT: 7 221 ASP cc_start: 0.7909 (t0) cc_final: 0.7598 (t0) REVERT: b 47 ASN cc_start: 0.8583 (t0) cc_final: 0.8234 (t0) REVERT: b 77 ILE cc_start: 0.9699 (mt) cc_final: 0.9337 (mm) REVERT: b 112 LEU cc_start: 0.9376 (mt) cc_final: 0.9091 (mt) REVERT: b 123 ASP cc_start: 0.8653 (m-30) cc_final: 0.8238 (p0) REVERT: b 157 CYS cc_start: 0.7844 (p) cc_final: 0.7111 (p) REVERT: b 164 ASN cc_start: 0.9407 (m-40) cc_final: 0.8924 (m110) REVERT: i 71 TRP cc_start: 0.7997 (m100) cc_final: 0.7302 (m100) REVERT: i 109 LEU cc_start: 0.9451 (mt) cc_final: 0.9213 (mm) REVERT: i 113 LYS cc_start: 0.9514 (ptpp) cc_final: 0.9244 (ptpp) REVERT: i 154 LEU cc_start: 0.8954 (mt) cc_final: 0.8689 (mp) REVERT: i 182 LYS cc_start: 0.9603 (ptpp) cc_final: 0.9342 (pttm) REVERT: i 186 ASP cc_start: 0.9157 (m-30) cc_final: 0.8876 (m-30) REVERT: i 225 ARG cc_start: 0.8481 (mmp-170) cc_final: 0.8197 (mmp-170) REVERT: h 3 ASP cc_start: 0.8075 (t0) cc_final: 0.7559 (t0) REVERT: h 11 ILE cc_start: 0.8542 (pt) cc_final: 0.7961 (mp) REVERT: h 19 ASP cc_start: 0.8849 (m-30) cc_final: 0.8523 (m-30) REVERT: h 38 ASN cc_start: 0.9096 (m-40) cc_final: 0.8524 (p0) REVERT: h 66 MET cc_start: 0.9304 (tpt) cc_final: 0.9015 (tpp) REVERT: h 69 TYR cc_start: 0.9292 (t80) cc_final: 0.9004 (t80) REVERT: h 94 SER cc_start: 0.9493 (m) cc_final: 0.9196 (t) REVERT: h 129 CYS cc_start: 0.8906 (t) cc_final: 0.8142 (t) REVERT: h 161 GLU cc_start: 0.9136 (mm-30) cc_final: 0.8661 (tm-30) REVERT: h 169 GLN cc_start: 0.8234 (mm-40) cc_final: 0.8018 (mm-40) REVERT: h 194 GLU cc_start: 0.7861 (pp20) cc_final: 0.7611 (pp20) REVERT: g 44 MET cc_start: 0.9218 (tmm) cc_final: 0.8941 (tmm) REVERT: g 63 ASN cc_start: 0.9519 (m-40) cc_final: 0.9132 (m110) REVERT: g 83 PHE cc_start: 0.9012 (t80) cc_final: 0.8790 (t80) REVERT: g 101 ASN cc_start: 0.9250 (m-40) cc_final: 0.8963 (m-40) REVERT: f 79 LEU cc_start: 0.9275 (pp) cc_final: 0.9022 (pp) REVERT: f 156 LYS cc_start: 0.9543 (ttmm) cc_final: 0.9338 (ttmm) REVERT: f 163 TYR cc_start: 0.8808 (t80) cc_final: 0.8542 (t80) REVERT: f 179 TYR cc_start: 0.8047 (t80) cc_final: 0.6745 (t80) REVERT: e 52 TYR cc_start: 0.8287 (m-80) cc_final: 0.8004 (m-10) REVERT: e 59 GLU cc_start: 0.9327 (tp30) cc_final: 0.8862 (mm-30) REVERT: e 71 MET cc_start: 0.9325 (ttm) cc_final: 0.9102 (tmm) REVERT: e 147 VAL cc_start: 0.8825 (m) cc_final: 0.8581 (p) REVERT: e 149 SER cc_start: 0.9607 (p) cc_final: 0.9296 (m) REVERT: e 168 PHE cc_start: 0.9073 (t80) cc_final: 0.8634 (t80) REVERT: e 175 PHE cc_start: 0.8760 (m-10) cc_final: 0.8482 (m-80) REVERT: a 127 GLU cc_start: 0.8610 (mt-10) cc_final: 0.8251 (mt-10) REVERT: a 135 GLN cc_start: 0.9278 (mt0) cc_final: 0.9044 (tm-30) REVERT: a 139 LYS cc_start: 0.9295 (mttt) cc_final: 0.8814 (pttp) REVERT: a 183 MET cc_start: 0.7955 (mmt) cc_final: 0.6279 (mmt) REVERT: a 212 ASN cc_start: 0.9160 (p0) cc_final: 0.8879 (p0) REVERT: A 73 PHE cc_start: 0.9469 (m-80) cc_final: 0.8853 (m-10) REVERT: A 89 ASP cc_start: 0.9160 (m-30) cc_final: 0.8903 (m-30) REVERT: A 92 ASN cc_start: 0.8759 (m-40) cc_final: 0.8525 (m-40) REVERT: A 103 GLU cc_start: 0.9381 (tm-30) cc_final: 0.9038 (tm-30) REVERT: A 106 TYR cc_start: 0.8656 (t80) cc_final: 0.8372 (t80) REVERT: A 141 LEU cc_start: 0.9686 (mm) cc_final: 0.9359 (mm) REVERT: B 4 ARG cc_start: 0.7959 (mtp85) cc_final: 0.6303 (ttt180) REVERT: B 12 PHE cc_start: 0.7890 (m-80) cc_final: 0.7515 (m-10) REVERT: B 22 ASP cc_start: 0.9299 (m-30) cc_final: 0.9085 (m-30) REVERT: B 78 MET cc_start: 0.8677 (mmp) cc_final: 0.7835 (ttt) REVERT: B 88 LYS cc_start: 0.9385 (mttp) cc_final: 0.8988 (mtpt) REVERT: B 120 GLU cc_start: 0.9505 (mt-10) cc_final: 0.9279 (mt-10) REVERT: B 149 GLN cc_start: 0.8564 (tt0) cc_final: 0.8280 (tm-30) REVERT: B 150 VAL cc_start: 0.9270 (t) cc_final: 0.8624 (t) REVERT: B 181 ASP cc_start: 0.9497 (m-30) cc_final: 0.9016 (p0) REVERT: B 185 LEU cc_start: 0.9604 (tp) cc_final: 0.9314 (tp) REVERT: C 5 ARG cc_start: 0.8369 (mtt180) cc_final: 0.7893 (ptm160) REVERT: C 83 ASP cc_start: 0.8903 (m-30) cc_final: 0.8640 (m-30) REVERT: C 85 GLU cc_start: 0.9469 (mm-30) cc_final: 0.9208 (mm-30) REVERT: C 97 ASN cc_start: 0.9237 (m-40) cc_final: 0.8775 (m-40) REVERT: C 114 ARG cc_start: 0.9330 (tpp-160) cc_final: 0.8941 (tpp80) REVERT: C 137 TYR cc_start: 0.9691 (m-80) cc_final: 0.9212 (m-80) REVERT: C 199 LYS cc_start: 0.9365 (mttt) cc_final: 0.9163 (mmmt) REVERT: D 9 SER cc_start: 0.8903 (m) cc_final: 0.8360 (p) REVERT: D 16 HIS cc_start: 0.9545 (m90) cc_final: 0.9324 (m90) REVERT: D 173 GLU cc_start: 0.9121 (mp0) cc_final: 0.8913 (mp0) REVERT: D 216 LYS cc_start: 0.9130 (mtpt) cc_final: 0.8678 (mtmm) REVERT: D 220 ASP cc_start: 0.8570 (t0) cc_final: 0.7852 (t0) REVERT: D 222 VAL cc_start: 0.9039 (t) cc_final: 0.7936 (t) REVERT: E 69 GLU cc_start: 0.8786 (tt0) cc_final: 0.8556 (tt0) REVERT: E 88 MET cc_start: 0.9282 (tpp) cc_final: 0.8947 (tpp) REVERT: E 91 HIS cc_start: 0.9553 (t-90) cc_final: 0.9172 (t-90) REVERT: E 114 GLN cc_start: 0.9392 (tp40) cc_final: 0.8836 (tp-100) REVERT: E 130 GLU cc_start: 0.5862 (tp30) cc_final: 0.5271 (pm20) REVERT: E 143 LEU cc_start: 0.9402 (mt) cc_final: 0.8931 (mt) REVERT: E 225 GLN cc_start: 0.9352 (pm20) cc_final: 0.8913 (pm20) REVERT: E 226 ASP cc_start: 0.9619 (m-30) cc_final: 0.9144 (m-30) REVERT: F 87 TYR cc_start: 0.9292 (t80) cc_final: 0.8819 (t80) REVERT: F 89 ARG cc_start: 0.9420 (mtt180) cc_final: 0.9130 (mtt90) REVERT: F 93 ASN cc_start: 0.9567 (m-40) cc_final: 0.8917 (m-40) REVERT: F 115 LYS cc_start: 0.9349 (mmtt) cc_final: 0.8157 (tmtt) REVERT: F 171 TYR cc_start: 0.9155 (t80) cc_final: 0.8586 (t80) REVERT: F 174 ARG cc_start: 0.9092 (ptt90) cc_final: 0.8751 (ptt90) REVERT: F 226 ASP cc_start: 0.9232 (t0) cc_final: 0.8947 (m-30) REVERT: G 20 ARG cc_start: 0.9410 (mmm-85) cc_final: 0.9037 (ptm160) REVERT: G 90 ASN cc_start: 0.9449 (t0) cc_final: 0.9055 (t0) REVERT: G 116 LEU cc_start: 0.9547 (mt) cc_final: 0.9321 (mt) REVERT: G 132 PHE cc_start: 0.7851 (m-80) cc_final: 0.7431 (m-80) REVERT: G 156 SER cc_start: 0.9753 (m) cc_final: 0.9360 (p) REVERT: G 248 ASN cc_start: 0.8284 (m-40) cc_final: 0.7873 (p0) REVERT: c 30 TYR cc_start: 0.9068 (m-80) cc_final: 0.8707 (m-80) REVERT: c 92 ASN cc_start: 0.9706 (t0) cc_final: 0.9342 (t0) REVERT: c 124 LEU cc_start: 0.9694 (tp) cc_final: 0.9407 (mt) REVERT: c 128 TYR cc_start: 0.9390 (m-80) cc_final: 0.9070 (m-80) REVERT: c 204 GLU cc_start: 0.8822 (mt-10) cc_final: 0.8188 (tt0) REVERT: j 4 ARG cc_start: 0.7815 (mmt180) cc_final: 0.6563 (mmp-170) REVERT: j 88 LYS cc_start: 0.9692 (mptt) cc_final: 0.9388 (mmtp) REVERT: j 91 LYS cc_start: 0.9501 (mtmm) cc_final: 0.9191 (pttm) REVERT: j 94 HIS cc_start: 0.8824 (m90) cc_final: 0.7928 (m90) REVERT: j 95 THR cc_start: 0.8994 (m) cc_final: 0.8369 (t) REVERT: j 96 SER cc_start: 0.9267 (m) cc_final: 0.8954 (t) REVERT: j 130 PHE cc_start: 0.8831 (m-80) cc_final: 0.8046 (m-10) REVERT: j 142 PHE cc_start: 0.8612 (m-10) cc_final: 0.8322 (m-10) REVERT: j 151 ASP cc_start: 0.7546 (m-30) cc_final: 0.7256 (m-30) REVERT: j 190 HIS cc_start: 0.9170 (m90) cc_final: 0.8840 (m90) REVERT: j 196 LEU cc_start: 0.9367 (tp) cc_final: 0.9157 (tp) REVERT: j 241 GLN cc_start: 0.9017 (tp40) cc_final: 0.8782 (tp-100) REVERT: d 39 MET cc_start: 0.8461 (tpt) cc_final: 0.8172 (tpp) REVERT: d 89 ASN cc_start: 0.9240 (m110) cc_final: 0.8859 (m110) REVERT: d 93 ILE cc_start: 0.9617 (mm) cc_final: 0.9300 (mm) REVERT: d 97 ASN cc_start: 0.9413 (m-40) cc_final: 0.8437 (m-40) REVERT: d 103 ASN cc_start: 0.9666 (t0) cc_final: 0.9391 (t0) REVERT: d 176 LEU cc_start: 0.9155 (mt) cc_final: 0.8835 (mt) REVERT: d 229 ILE cc_start: 0.8790 (tp) cc_final: 0.8587 (tp) REVERT: d 233 GLN cc_start: 0.9225 (mp10) cc_final: 0.9024 (mp10) REVERT: n 4 TYR cc_start: 0.8368 (t80) cc_final: 0.7224 (t80) REVERT: n 102 ASP cc_start: 0.9176 (t0) cc_final: 0.8769 (m-30) REVERT: n 169 LYS cc_start: 0.9454 (mmpt) cc_final: 0.9183 (mmmt) REVERT: m 66 LYS cc_start: 0.9276 (mmpt) cc_final: 0.8676 (mmmt) REVERT: m 108 ASN cc_start: 0.9070 (m-40) cc_final: 0.8685 (m-40) REVERT: m 134 MET cc_start: 0.8278 (mtp) cc_final: 0.6865 (ttm) REVERT: m 202 LYS cc_start: 0.9615 (tttt) cc_final: 0.9246 (tmtt) REVERT: m 208 MET cc_start: 0.8375 (tpt) cc_final: 0.6949 (tpp) REVERT: l 68 GLU cc_start: 0.9302 (pm20) cc_final: 0.9028 (pm20) REVERT: l 115 LYS cc_start: 0.9442 (tttp) cc_final: 0.9207 (tptp) REVERT: l 133 LEU cc_start: 0.8780 (mt) cc_final: 0.8471 (mt) REVERT: l 148 GLN cc_start: 0.9311 (mm110) cc_final: 0.9049 (mm-40) REVERT: l 185 ASN cc_start: 0.8397 (t0) cc_final: 0.8062 (t0) REVERT: l 187 ASP cc_start: 0.8880 (m-30) cc_final: 0.8334 (m-30) REVERT: k 8 TYR cc_start: 0.8047 (m-80) cc_final: 0.7665 (m-10) REVERT: k 78 TYR cc_start: 0.7976 (p90) cc_final: 0.7628 (p90) REVERT: k 121 GLN cc_start: 0.8501 (pt0) cc_final: 0.8060 (pt0) REVERT: k 138 PHE cc_start: 0.9650 (p90) cc_final: 0.9309 (p90) REVERT: k 147 HIS cc_start: 0.8166 (m90) cc_final: 0.7680 (m90) REVERT: k 149 TYR cc_start: 0.8953 (m-80) cc_final: 0.8605 (m-80) REVERT: k 150 MET cc_start: 0.8792 (ttp) cc_final: 0.8400 (tmm) REVERT: k 152 GLU cc_start: 0.9609 (mt-10) cc_final: 0.9256 (mt-10) REVERT: k 178 LYS cc_start: 0.9605 (mttt) cc_final: 0.9293 (pttp) REVERT: k 182 HIS cc_start: 0.9202 (m170) cc_final: 0.8949 (m-70) REVERT: k 245 LYS cc_start: 0.9562 (mmpt) cc_final: 0.9071 (tptp) REVERT: H 198 MET cc_start: 0.6013 (mmp) cc_final: 0.5707 (mmp) REVERT: H 290 MET cc_start: 0.7484 (mmp) cc_final: 0.7215 (mmm) REVERT: H 352 MET cc_start: 0.8912 (ptt) cc_final: 0.8173 (ptm) REVERT: I 90 GLU cc_start: 0.7935 (tp30) cc_final: 0.7719 (tp30) REVERT: I 128 TYR cc_start: 0.9357 (m-10) cc_final: 0.8982 (m-80) REVERT: I 154 MET cc_start: 0.9208 (mmm) cc_final: 0.8895 (tpp) REVERT: I 173 MET cc_start: 0.6340 (mtp) cc_final: 0.5620 (mpp) REVERT: I 222 TYR cc_start: 0.9042 (m-80) cc_final: 0.8758 (m-80) REVERT: I 395 MET cc_start: 0.7984 (ptp) cc_final: 0.7756 (ptp) REVERT: I 409 MET cc_start: 0.6321 (tpt) cc_final: 0.5932 (tmm) REVERT: J 71 TYR cc_start: 0.9242 (m-10) cc_final: 0.9039 (m-80) REVERT: J 103 ASN cc_start: 0.9450 (m-40) cc_final: 0.9179 (p0) REVERT: J 188 TYR cc_start: 0.7527 (m-80) cc_final: 0.7210 (m-80) REVERT: J 222 TYR cc_start: 0.7797 (m-80) cc_final: 0.7356 (m-80) REVERT: J 234 PHE cc_start: 0.8404 (t80) cc_final: 0.8135 (t80) REVERT: J 287 ASN cc_start: 0.8422 (m-40) cc_final: 0.7916 (t0) REVERT: J 292 MET cc_start: 0.8915 (mtm) cc_final: 0.8682 (ptt) REVERT: J 335 MET cc_start: 0.4906 (mpp) cc_final: 0.4640 (ppp) REVERT: J 350 MET cc_start: 0.3534 (mtm) cc_final: 0.3326 (mtm) REVERT: K 80 LYS cc_start: 0.8657 (pttp) cc_final: 0.8188 (pptt) REVERT: K 84 GLU cc_start: 0.9200 (mt-10) cc_final: 0.8858 (mp0) REVERT: K 184 ILE cc_start: 0.9393 (mm) cc_final: 0.9087 (pt) REVERT: K 199 GLU cc_start: 0.9377 (mt-10) cc_final: 0.9085 (tm-30) REVERT: K 387 MET cc_start: 0.9027 (mtm) cc_final: 0.8576 (mtt) REVERT: K 400 TYR cc_start: 0.8590 (m-80) cc_final: 0.8274 (m-80) REVERT: L 208 GLN cc_start: 0.8654 (mp-120) cc_final: 0.8432 (mp10) REVERT: L 265 GLU cc_start: 0.8570 (mm-30) cc_final: 0.7825 (tt0) REVERT: L 325 MET cc_start: 0.9133 (mmp) cc_final: 0.8849 (tmm) REVERT: L 381 LYS cc_start: 0.9069 (mttt) cc_final: 0.8734 (pptt) REVERT: M 124 ARG cc_start: 0.8924 (tmt170) cc_final: 0.8474 (tpt90) REVERT: M 131 MET cc_start: 0.5517 (mtp) cc_final: 0.4706 (mtp) REVERT: M 136 ASP cc_start: 0.9327 (m-30) cc_final: 0.9107 (m-30) REVERT: M 151 ASP cc_start: 0.9206 (m-30) cc_final: 0.8806 (m-30) REVERT: M 201 MET cc_start: 0.6068 (mtm) cc_final: 0.5505 (mtt) REVERT: M 286 ILE cc_start: 0.5440 (mp) cc_final: 0.4774 (mp) REVERT: M 305 MET cc_start: 0.8529 (mtp) cc_final: 0.8071 (mmm) REVERT: M 400 MET cc_start: 0.8379 (ttm) cc_final: 0.8061 (tpp) REVERT: N 23 TYR cc_start: 0.9058 (m-80) cc_final: 0.8815 (m-80) REVERT: N 108 MET cc_start: 0.8847 (mtm) cc_final: 0.8599 (mtp) REVERT: N 190 LEU cc_start: 0.9288 (mt) cc_final: 0.8756 (pp) REVERT: N 425 ASN cc_start: 0.9723 (m-40) cc_final: 0.9508 (p0) REVERT: N 539 MET cc_start: 0.8822 (tmm) cc_final: 0.8550 (tmm) REVERT: N 739 PHE cc_start: 0.8978 (m-10) cc_final: 0.8726 (m-10) REVERT: O 16 MET cc_start: 0.1106 (mmm) cc_final: -0.0519 (mpp) REVERT: P 101 MET cc_start: 0.9080 (mmp) cc_final: 0.8727 (mmm) REVERT: P 171 MET cc_start: 0.0989 (ptm) cc_final: -0.0454 (pmm) REVERT: P 182 GLU cc_start: 0.9342 (mp0) cc_final: 0.9111 (pm20) REVERT: P 236 GLU cc_start: 0.9577 (tt0) cc_final: 0.9197 (tp30) REVERT: P 239 GLN cc_start: 0.9141 (mt0) cc_final: 0.8690 (mt0) REVERT: P 402 PHE cc_start: 0.8059 (t80) cc_final: 0.7818 (t80) REVERT: Q 1 MET cc_start: 0.5356 (ttm) cc_final: 0.5141 (ttt) REVERT: Q 112 ASP cc_start: 0.8545 (m-30) cc_final: 0.8102 (t0) REVERT: Q 151 TYR cc_start: 0.9107 (p90) cc_final: 0.8727 (p90) REVERT: Q 229 ASP cc_start: 0.9123 (m-30) cc_final: 0.8421 (p0) REVERT: Q 265 MET cc_start: 0.9226 (ptp) cc_final: 0.8729 (ptp) REVERT: Q 292 GLN cc_start: 0.7481 (tt0) cc_final: 0.6886 (tm-30) REVERT: Q 299 MET cc_start: 0.9023 (mtt) cc_final: 0.8735 (mtp) REVERT: Q 304 GLU cc_start: 0.9444 (mt-10) cc_final: 0.9204 (mm-30) REVERT: Q 326 MET cc_start: 0.9173 (mmp) cc_final: 0.8956 (mmm) REVERT: R 119 LYS cc_start: 0.7860 (mttt) cc_final: 0.7453 (tmmt) REVERT: S 196 ARG cc_start: 0.5407 (ttt-90) cc_final: 0.4424 (mtm110) REVERT: S 338 MET cc_start: 0.9303 (mpp) cc_final: 0.9052 (mpp) REVERT: S 471 LEU cc_start: 0.9048 (mt) cc_final: 0.8692 (mp) REVERT: T 1 MET cc_start: 0.6119 (mpp) cc_final: 0.5736 (pmm) REVERT: T 71 GLN cc_start: 0.8935 (tm-30) cc_final: 0.8725 (pp30) REVERT: T 79 GLU cc_start: 0.9785 (mt-10) cc_final: 0.9548 (tm-30) REVERT: T 117 ASN cc_start: 0.9390 (t0) cc_final: 0.9053 (m-40) REVERT: T 175 ASP cc_start: 0.9136 (t70) cc_final: 0.8885 (p0) REVERT: T 226 TRP cc_start: 0.7832 (m-10) cc_final: 0.7283 (m-10) REVERT: T 256 LYS cc_start: 0.7788 (tttt) cc_final: 0.7505 (mmtt) REVERT: U 172 GLU cc_start: 0.9396 (mt-10) cc_final: 0.9083 (pt0) REVERT: U 205 LYS cc_start: 0.9580 (mttt) cc_final: 0.9359 (mptt) REVERT: U 294 ASN cc_start: 0.9720 (m-40) cc_final: 0.9498 (t0) REVERT: V 47 MET cc_start: 0.8678 (ttp) cc_final: 0.8406 (mpp) REVERT: V 69 PHE cc_start: 0.9182 (t80) cc_final: 0.8879 (t80) REVERT: V 71 MET cc_start: 0.7081 (tpt) cc_final: 0.6254 (tpt) REVERT: V 94 MET cc_start: 0.8564 (mtm) cc_final: 0.7527 (ttm) REVERT: V 145 GLN cc_start: 0.9168 (tt0) cc_final: 0.8569 (tt0) REVERT: V 161 THR cc_start: 0.8014 (m) cc_final: 0.7788 (p) REVERT: V 214 MET cc_start: 0.8912 (mtt) cc_final: 0.8422 (mmt) REVERT: V 265 GLU cc_start: 0.9164 (mt-10) cc_final: 0.8959 (mp0) REVERT: W 183 GLU cc_start: 0.8444 (tp30) cc_final: 0.7570 (tm-30) REVERT: Z 203 LEU cc_start: 0.7236 (tp) cc_final: 0.6993 (pp) REVERT: Z 525 MET cc_start: 0.5080 (mmp) cc_final: 0.4674 (tpt) outliers start: 17 outliers final: 5 residues processed: 2177 average time/residue: 0.9714 time to fit residues: 3576.5246 Evaluate side-chains 1502 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 1496 time to evaluate : 8.095 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1322 random chunks: chunk 1188 optimal weight: 0.8980 chunk 904 optimal weight: 9.9990 chunk 624 optimal weight: 0.0010 chunk 133 optimal weight: 3.9990 chunk 573 optimal weight: 7.9990 chunk 807 optimal weight: 5.9990 chunk 1207 optimal weight: 10.0000 chunk 1277 optimal weight: 40.0000 chunk 630 optimal weight: 7.9990 chunk 1143 optimal weight: 5.9990 chunk 344 optimal weight: 8.9990 overall best weight: 3.3792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 79 GLN 1 88 GLN ** 1 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 95 HIS ** 2 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 122 HIS ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 176 HIS ** b 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 173 GLN ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 229 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 86 GLN ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 153 GLN A 175 GLN ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 94 HIS ** B 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 120 GLN ** n 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 108 ASN ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 95 HIS H 265 ASN ** I 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 192 GLN J 52 ASN ** J 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 194 GLN ** L 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 250 GLN ** N 360 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 613 HIS ** N 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 747 HIS O 122 HIS ** P 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 230 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 263 HIS ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 247 HIS Q 320 GLN ** R 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 366 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 376 GLN ** R 406 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 321 GLN ** S 334 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 469 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 83 ASN ** T 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 217 HIS V 290 ASN ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 100 HIS ** W 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 435 GLN Z 852 GLN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8081 moved from start: 0.6684 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.139 107053 Z= 0.255 Angle : 0.642 13.719 144632 Z= 0.333 Chirality : 0.044 0.241 16447 Planarity : 0.004 0.083 18629 Dihedral : 4.537 64.724 14502 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 21.54 Ramachandran Plot: Outliers : 0.17 % Allowed : 4.42 % Favored : 95.41 % Rotamer: Outliers : 0.07 % Allowed : 2.33 % Favored : 97.60 % 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: -1.17 (0.07), residues: 13276 helix: -0.22 (0.07), residues: 5575 sheet: -0.50 (0.11), residues: 1991 loop : -1.35 (0.08), residues: 5710 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP O 38 HIS 0.020 0.001 HIS d 94 PHE 0.043 0.002 PHE k 242 TYR 0.025 0.002 TYR M 433 ARG 0.016 0.001 ARG j 99 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1971 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 1963 time to evaluate : 8.643 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 44 TYR cc_start: 0.6345 (m-80) cc_final: 0.4558 (m-80) REVERT: 1 83 GLU cc_start: 0.9399 (tm-30) cc_final: 0.9177 (tm-30) REVERT: 1 103 GLU cc_start: 0.9230 (mm-30) cc_final: 0.8865 (mm-30) REVERT: 2 49 SER cc_start: 0.9002 (t) cc_final: 0.8727 (p) REVERT: 2 51 GLN cc_start: 0.9250 (tm-30) cc_final: 0.8998 (tm-30) REVERT: 2 65 ARG cc_start: 0.8779 (ttp80) cc_final: 0.7662 (ttp80) REVERT: 2 109 LEU cc_start: 0.9163 (mp) cc_final: 0.8754 (tt) REVERT: 2 143 HIS cc_start: 0.8466 (m-70) cc_final: 0.7551 (m-70) REVERT: 2 149 ASP cc_start: 0.8399 (m-30) cc_final: 0.7834 (m-30) REVERT: 2 161 LEU cc_start: 0.8171 (mt) cc_final: 0.7805 (mt) REVERT: 2 182 LYS cc_start: 0.9458 (tptp) cc_final: 0.9050 (tptp) REVERT: 2 214 GLU cc_start: 0.8597 (pp20) cc_final: 0.8190 (pp20) REVERT: 2 244 GLU cc_start: 0.8876 (mp0) cc_final: 0.8596 (mp0) REVERT: 3 3 ASP cc_start: 0.9344 (t0) cc_final: 0.9047 (t0) REVERT: 3 15 MET cc_start: 0.7314 (mpp) cc_final: 0.6886 (mpp) REVERT: 3 32 GLN cc_start: 0.9354 (mp10) cc_final: 0.9004 (mp10) REVERT: 3 38 ASN cc_start: 0.8203 (p0) cc_final: 0.7849 (p0) REVERT: 3 69 TYR cc_start: 0.9250 (t80) cc_final: 0.8193 (t80) REVERT: 3 89 GLN cc_start: 0.9096 (mp10) cc_final: 0.8878 (mp10) REVERT: 3 149 MET cc_start: 0.7919 (mmm) cc_final: 0.7637 (mmm) REVERT: 3 176 ASP cc_start: 0.8525 (m-30) cc_final: 0.8321 (m-30) REVERT: 3 202 MET cc_start: 0.8482 (ppp) cc_final: 0.8253 (ppp) REVERT: 4 46 PHE cc_start: 0.9426 (p90) cc_final: 0.8821 (p90) REVERT: 4 58 GLU cc_start: 0.9385 (tt0) cc_final: 0.9037 (tp30) REVERT: 4 59 TYR cc_start: 0.9634 (t80) cc_final: 0.9308 (t80) REVERT: 4 63 ASN cc_start: 0.9526 (m-40) cc_final: 0.9109 (m110) REVERT: 4 75 LEU cc_start: 0.9007 (mp) cc_final: 0.8791 (mp) REVERT: 4 122 LEU cc_start: 0.9208 (mt) cc_final: 0.8714 (mt) REVERT: 4 174 MET cc_start: 0.8925 (mmm) cc_final: 0.8144 (mtm) REVERT: 4 186 LYS cc_start: 0.9336 (pttt) cc_final: 0.8968 (tmtt) REVERT: 5 104 GLN cc_start: 0.8717 (mm-40) cc_final: 0.8291 (tp40) REVERT: 5 107 LYS cc_start: 0.9423 (ttmt) cc_final: 0.8788 (mmtm) REVERT: 5 108 LYS cc_start: 0.9538 (mmtt) cc_final: 0.8733 (mmtp) REVERT: 5 120 MET cc_start: 0.9046 (ttt) cc_final: 0.8798 (tmm) REVERT: 5 137 GLN cc_start: 0.9032 (mp10) cc_final: 0.8799 (mp10) REVERT: 5 160 ASN cc_start: 0.9145 (m-40) cc_final: 0.8691 (m110) REVERT: 5 177 CYS cc_start: 0.9167 (m) cc_final: 0.8371 (p) REVERT: 5 226 GLU cc_start: 0.9293 (pm20) cc_final: 0.8933 (pm20) REVERT: 6 71 MET cc_start: 0.9688 (ttm) cc_final: 0.9373 (ttp) REVERT: 6 93 TRP cc_start: 0.9411 (m100) cc_final: 0.8695 (m100) REVERT: 6 113 GLN cc_start: 0.9466 (tt0) cc_final: 0.9215 (tm-30) REVERT: 6 204 ARG cc_start: 0.9296 (ttm-80) cc_final: 0.9082 (mtp85) REVERT: 6 233 LYS cc_start: 0.9538 (tttt) cc_final: 0.9230 (tptp) REVERT: 6 236 TYR cc_start: 0.8454 (m-80) cc_final: 0.8231 (m-80) REVERT: 7 97 GLU cc_start: 0.9193 (tt0) cc_final: 0.8791 (tp30) REVERT: 7 101 LYS cc_start: 0.9495 (mmpt) cc_final: 0.8928 (mmmt) REVERT: 7 113 LEU cc_start: 0.8732 (pt) cc_final: 0.8515 (pt) REVERT: 7 132 VAL cc_start: 0.9651 (m) cc_final: 0.9315 (p) REVERT: 7 133 MET cc_start: 0.8859 (tpt) cc_final: 0.8545 (tpt) REVERT: 7 208 GLU cc_start: 0.9145 (tp30) cc_final: 0.8710 (tp30) REVERT: 7 212 ASN cc_start: 0.9385 (p0) cc_final: 0.8952 (p0) REVERT: 7 221 ASP cc_start: 0.7876 (t0) cc_final: 0.7453 (t70) REVERT: b 47 ASN cc_start: 0.8801 (t0) cc_final: 0.8159 (t0) REVERT: b 112 LEU cc_start: 0.9278 (mt) cc_final: 0.9072 (mt) REVERT: b 154 TYR cc_start: 0.8499 (m-80) cc_final: 0.8237 (m-80) REVERT: b 157 CYS cc_start: 0.8095 (p) cc_final: 0.7666 (p) REVERT: b 164 ASN cc_start: 0.9337 (m-40) cc_final: 0.9081 (m-40) REVERT: i 71 TRP cc_start: 0.8528 (m100) cc_final: 0.7655 (m100) REVERT: i 154 LEU cc_start: 0.9142 (mt) cc_final: 0.8881 (mp) REVERT: i 186 ASP cc_start: 0.9247 (m-30) cc_final: 0.9014 (m-30) REVERT: i 225 ARG cc_start: 0.8568 (mmp-170) cc_final: 0.8287 (mmp-170) REVERT: i 236 ARG cc_start: 0.8140 (mtt-85) cc_final: 0.7618 (tmm160) REVERT: h 3 ASP cc_start: 0.8180 (t0) cc_final: 0.7614 (t0) REVERT: h 38 ASN cc_start: 0.9105 (m-40) cc_final: 0.8584 (p0) REVERT: h 66 MET cc_start: 0.9319 (tpt) cc_final: 0.9014 (tpp) REVERT: h 70 LYS cc_start: 0.9735 (mmtp) cc_final: 0.9514 (mmtp) REVERT: h 94 SER cc_start: 0.9483 (m) cc_final: 0.9246 (t) REVERT: h 129 CYS cc_start: 0.9097 (t) cc_final: 0.8251 (t) REVERT: h 131 ASP cc_start: 0.8470 (m-30) cc_final: 0.8221 (m-30) REVERT: h 161 GLU cc_start: 0.9262 (mm-30) cc_final: 0.8791 (tm-30) REVERT: h 202 MET cc_start: 0.8672 (pmm) cc_final: 0.8089 (pmm) REVERT: g 44 MET cc_start: 0.9187 (tmm) cc_final: 0.8901 (tmm) REVERT: g 63 ASN cc_start: 0.9594 (m-40) cc_final: 0.9293 (m110) REVERT: g 101 ASN cc_start: 0.9195 (m-40) cc_final: 0.8920 (m-40) REVERT: g 174 MET cc_start: 0.8567 (mmm) cc_final: 0.7668 (mmm) REVERT: f 110 ILE cc_start: 0.9274 (OUTLIER) cc_final: 0.8745 (tt) REVERT: f 120 MET cc_start: 0.6146 (mmp) cc_final: 0.5869 (tpp) REVERT: f 163 TYR cc_start: 0.8851 (t80) cc_final: 0.8475 (t80) REVERT: f 179 TYR cc_start: 0.7834 (t80) cc_final: 0.7216 (t80) REVERT: f 208 GLN cc_start: 0.9275 (pm20) cc_final: 0.8656 (pm20) REVERT: f 270 GLU cc_start: 0.9546 (mt-10) cc_final: 0.8914 (pp20) REVERT: e 59 GLU cc_start: 0.9427 (tp30) cc_final: 0.8964 (mm-30) REVERT: e 87 PHE cc_start: 0.9247 (t80) cc_final: 0.9041 (t80) REVERT: e 165 ILE cc_start: 0.9573 (mm) cc_final: 0.9317 (mm) REVERT: e 175 PHE cc_start: 0.8724 (m-10) cc_final: 0.8353 (m-10) REVERT: e 197 GLU cc_start: 0.9654 (mt-10) cc_final: 0.9406 (pm20) REVERT: a 127 GLU cc_start: 0.8633 (mt-10) cc_final: 0.8228 (mt-10) REVERT: a 133 MET cc_start: 0.9494 (mmp) cc_final: 0.8953 (mmm) REVERT: a 134 TYR cc_start: 0.8726 (t80) cc_final: 0.8506 (t80) REVERT: a 135 GLN cc_start: 0.9299 (mt0) cc_final: 0.8959 (tm-30) REVERT: a 162 TYR cc_start: 0.9408 (t80) cc_final: 0.9199 (t80) REVERT: a 179 PHE cc_start: 0.8524 (t80) cc_final: 0.8183 (t80) REVERT: a 183 MET cc_start: 0.8040 (mmt) cc_final: 0.6608 (mmt) REVERT: a 228 PHE cc_start: 0.8280 (p90) cc_final: 0.8032 (p90) REVERT: A 73 PHE cc_start: 0.9480 (m-80) cc_final: 0.8792 (m-10) REVERT: A 74 CYS cc_start: 0.8933 (p) cc_final: 0.8626 (p) REVERT: A 89 ASP cc_start: 0.9067 (m-30) cc_final: 0.8715 (m-30) REVERT: A 92 ASN cc_start: 0.8718 (m-40) cc_final: 0.8390 (m110) REVERT: A 103 GLU cc_start: 0.9460 (tm-30) cc_final: 0.9117 (tm-30) REVERT: A 106 TYR cc_start: 0.8786 (t80) cc_final: 0.8523 (t80) REVERT: A 107 LYS cc_start: 0.9124 (mtmt) cc_final: 0.8843 (mtpt) REVERT: B 4 ARG cc_start: 0.7713 (mtp85) cc_final: 0.7174 (ptt90) REVERT: B 12 PHE cc_start: 0.7749 (m-80) cc_final: 0.7302 (m-10) REVERT: B 22 ASP cc_start: 0.9379 (m-30) cc_final: 0.9161 (m-30) REVERT: B 63 LYS cc_start: 0.8947 (mmtt) cc_final: 0.8575 (tptt) REVERT: B 88 LYS cc_start: 0.9336 (mttp) cc_final: 0.9053 (mmtm) REVERT: B 143 ASN cc_start: 0.9458 (t0) cc_final: 0.9188 (t0) REVERT: B 149 GLN cc_start: 0.8622 (tt0) cc_final: 0.8346 (tm-30) REVERT: B 150 VAL cc_start: 0.9315 (t) cc_final: 0.8668 (t) REVERT: B 181 ASP cc_start: 0.9514 (m-30) cc_final: 0.9049 (p0) REVERT: B 185 LEU cc_start: 0.9585 (tp) cc_final: 0.9270 (tp) REVERT: B 190 HIS cc_start: 0.9375 (p90) cc_final: 0.9158 (p90) REVERT: B 241 GLN cc_start: 0.9242 (mp-120) cc_final: 0.9036 (pm20) REVERT: B 245 ASP cc_start: 0.9215 (m-30) cc_final: 0.9006 (m-30) REVERT: B 248 GLU cc_start: 0.8437 (mp0) cc_final: 0.8121 (pm20) REVERT: C 85 GLU cc_start: 0.9451 (mm-30) cc_final: 0.9173 (mm-30) REVERT: C 88 ILE cc_start: 0.9238 (mm) cc_final: 0.8989 (mm) REVERT: C 96 GLN cc_start: 0.9063 (mm-40) cc_final: 0.7905 (mm-40) REVERT: C 97 ASN cc_start: 0.9248 (m-40) cc_final: 0.8863 (m110) REVERT: C 100 LYS cc_start: 0.9588 (mtpp) cc_final: 0.9361 (mmmt) REVERT: C 114 ARG cc_start: 0.9313 (tpp-160) cc_final: 0.8993 (tpp80) REVERT: C 137 TYR cc_start: 0.9527 (m-80) cc_final: 0.9130 (m-80) REVERT: C 213 PHE cc_start: 0.7940 (t80) cc_final: 0.7363 (t80) REVERT: C 230 PHE cc_start: 0.8450 (m-80) cc_final: 0.8109 (m-80) REVERT: D 9 SER cc_start: 0.8858 (m) cc_final: 0.8177 (p) REVERT: D 16 HIS cc_start: 0.9525 (m90) cc_final: 0.9290 (m-70) REVERT: D 81 ASP cc_start: 0.9161 (m-30) cc_final: 0.8871 (m-30) REVERT: D 119 ARG cc_start: 0.9471 (ptp-110) cc_final: 0.9267 (ptp-110) REVERT: D 155 ILE cc_start: 0.9341 (mt) cc_final: 0.8896 (mp) REVERT: D 173 GLU cc_start: 0.9152 (mp0) cc_final: 0.8832 (mp0) REVERT: D 216 LYS cc_start: 0.9210 (mtpt) cc_final: 0.8884 (mtmm) REVERT: D 222 VAL cc_start: 0.9094 (t) cc_final: 0.8271 (t) REVERT: E 69 GLU cc_start: 0.8771 (tt0) cc_final: 0.8502 (tt0) REVERT: E 78 MET cc_start: 0.8603 (ptp) cc_final: 0.8153 (ptt) REVERT: E 81 LEU cc_start: 0.8741 (tp) cc_final: 0.8389 (tt) REVERT: E 91 HIS cc_start: 0.9658 (t-90) cc_final: 0.9442 (t-90) REVERT: E 114 GLN cc_start: 0.9452 (tp40) cc_final: 0.8775 (tp-100) REVERT: E 138 PHE cc_start: 0.8770 (m-80) cc_final: 0.8423 (m-10) REVERT: E 143 LEU cc_start: 0.9409 (mt) cc_final: 0.8890 (mt) REVERT: E 172 ILE cc_start: 0.9493 (pt) cc_final: 0.9207 (pt) REVERT: E 221 CYS cc_start: 0.8530 (m) cc_final: 0.7497 (m) REVERT: E 225 GLN cc_start: 0.9342 (pm20) cc_final: 0.8897 (pm20) REVERT: E 226 ASP cc_start: 0.9519 (m-30) cc_final: 0.8990 (m-30) REVERT: F 82 ARG cc_start: 0.9478 (ttm170) cc_final: 0.9211 (ttm170) REVERT: F 93 ASN cc_start: 0.9624 (m-40) cc_final: 0.9406 (m-40) REVERT: F 107 ARG cc_start: 0.9276 (tpp80) cc_final: 0.8821 (mtp85) REVERT: F 115 LYS cc_start: 0.9409 (mmtt) cc_final: 0.8375 (tmtt) REVERT: F 123 TYR cc_start: 0.9013 (t80) cc_final: 0.8548 (t80) REVERT: F 174 ARG cc_start: 0.9042 (ptt90) cc_final: 0.8784 (ptt90) REVERT: F 187 ASP cc_start: 0.9573 (m-30) cc_final: 0.9322 (m-30) REVERT: F 225 TYR cc_start: 0.9304 (m-80) cc_final: 0.9102 (m-80) REVERT: F 226 ASP cc_start: 0.9337 (t0) cc_final: 0.9039 (m-30) REVERT: G 20 ARG cc_start: 0.9234 (mmm-85) cc_final: 0.8960 (ptm160) REVERT: G 116 LEU cc_start: 0.9513 (mt) cc_final: 0.9267 (mt) REVERT: G 156 SER cc_start: 0.9779 (m) cc_final: 0.9551 (t) REVERT: G 242 PHE cc_start: 0.8608 (t80) cc_final: 0.8381 (t80) REVERT: G 248 ASN cc_start: 0.8234 (m-40) cc_final: 0.7834 (p0) REVERT: c 73 PHE cc_start: 0.9271 (m-80) cc_final: 0.9032 (m-80) REVERT: c 92 ASN cc_start: 0.9708 (t0) cc_final: 0.9500 (t0) REVERT: c 96 ARG cc_start: 0.9540 (mmm-85) cc_final: 0.9174 (mmm160) REVERT: j 88 LYS cc_start: 0.9772 (mptt) cc_final: 0.9348 (mmtm) REVERT: j 91 LYS cc_start: 0.9520 (mtmm) cc_final: 0.9275 (pttp) REVERT: j 94 HIS cc_start: 0.8719 (m90) cc_final: 0.7434 (m90) REVERT: j 95 THR cc_start: 0.8451 (m) cc_final: 0.7495 (m) REVERT: j 96 SER cc_start: 0.9363 (m) cc_final: 0.9134 (p) REVERT: j 99 ARG cc_start: 0.7545 (mtt90) cc_final: 0.7116 (mtt-85) REVERT: j 130 PHE cc_start: 0.8768 (m-80) cc_final: 0.8376 (m-10) REVERT: j 151 ASP cc_start: 0.7881 (m-30) cc_final: 0.7401 (m-30) REVERT: j 241 GLN cc_start: 0.9073 (tp40) cc_final: 0.8851 (tp-100) REVERT: d 39 MET cc_start: 0.8641 (tpt) cc_final: 0.8438 (tpp) REVERT: d 89 ASN cc_start: 0.9247 (m-40) cc_final: 0.8912 (m110) REVERT: d 93 ILE cc_start: 0.9605 (mm) cc_final: 0.9348 (mm) REVERT: d 97 ASN cc_start: 0.9422 (m-40) cc_final: 0.8634 (m110) REVERT: d 103 ASN cc_start: 0.9651 (t0) cc_final: 0.9421 (t0) REVERT: d 135 PHE cc_start: 0.8570 (m-80) cc_final: 0.8360 (m-80) REVERT: n 4 TYR cc_start: 0.8476 (t80) cc_final: 0.7540 (t80) REVERT: n 169 LYS cc_start: 0.9510 (mmpt) cc_final: 0.9232 (mmmt) REVERT: m 66 LYS cc_start: 0.9369 (mmpt) cc_final: 0.8576 (mmmm) REVERT: m 134 MET cc_start: 0.8363 (mtp) cc_final: 0.7196 (ttm) REVERT: m 202 LYS cc_start: 0.9592 (tttt) cc_final: 0.9315 (tptt) REVERT: l 2 PHE cc_start: 0.8052 (p90) cc_final: 0.7793 (p90) REVERT: l 115 LYS cc_start: 0.9465 (tttp) cc_final: 0.9236 (tptp) REVERT: l 185 ASN cc_start: 0.8619 (t0) cc_final: 0.8384 (t0) REVERT: k 8 TYR cc_start: 0.8244 (m-80) cc_final: 0.7622 (m-80) REVERT: k 40 ILE cc_start: 0.9525 (mt) cc_final: 0.9208 (mm) REVERT: k 78 TYR cc_start: 0.8192 (p90) cc_final: 0.7693 (p90) REVERT: k 149 TYR cc_start: 0.8981 (m-80) cc_final: 0.8622 (m-80) REVERT: k 151 LEU cc_start: 0.9354 (tp) cc_final: 0.8990 (tp) REVERT: k 178 LYS cc_start: 0.9626 (mttt) cc_final: 0.9300 (ptmt) REVERT: k 182 HIS cc_start: 0.9324 (m170) cc_final: 0.9007 (m-70) REVERT: H 198 MET cc_start: 0.6388 (mmp) cc_final: 0.5962 (mmt) REVERT: H 352 MET cc_start: 0.8665 (ptt) cc_final: 0.8143 (ptm) REVERT: I 128 TYR cc_start: 0.9446 (m-10) cc_final: 0.9047 (m-80) REVERT: I 172 LYS cc_start: 0.8028 (mttt) cc_final: 0.7496 (tptp) REVERT: I 173 MET cc_start: 0.6570 (mtp) cc_final: 0.5436 (mpp) REVERT: I 222 TYR cc_start: 0.9000 (m-80) cc_final: 0.8717 (m-80) REVERT: I 395 MET cc_start: 0.7903 (ptp) cc_final: 0.7675 (ptp) REVERT: I 409 MET cc_start: 0.6425 (tpt) cc_final: 0.5956 (tmm) REVERT: J 103 ASN cc_start: 0.9430 (m-40) cc_final: 0.9161 (p0) REVERT: J 121 MET cc_start: 0.8665 (ppp) cc_final: 0.8324 (ppp) REVERT: J 149 MET cc_start: 0.8327 (mtm) cc_final: 0.8086 (mtm) REVERT: J 188 TYR cc_start: 0.7626 (m-80) cc_final: 0.7238 (m-80) REVERT: J 222 TYR cc_start: 0.7619 (m-80) cc_final: 0.7151 (m-80) REVERT: J 234 PHE cc_start: 0.8437 (t80) cc_final: 0.8218 (t80) REVERT: J 287 ASN cc_start: 0.8492 (m-40) cc_final: 0.8053 (t0) REVERT: K 135 MET cc_start: 0.7345 (tpt) cc_final: 0.6998 (tpt) REVERT: K 184 ILE cc_start: 0.9319 (mm) cc_final: 0.8986 (pt) REVERT: K 199 GLU cc_start: 0.9346 (mt-10) cc_final: 0.9047 (tm-30) REVERT: K 400 TYR cc_start: 0.8540 (m-80) cc_final: 0.8190 (m-80) REVERT: L 141 LYS cc_start: 0.9629 (mppt) cc_final: 0.9416 (mmtm) REVERT: L 264 ARG cc_start: 0.9302 (mtt180) cc_final: 0.8951 (mtt90) REVERT: L 265 GLU cc_start: 0.8598 (mm-30) cc_final: 0.7832 (tt0) REVERT: L 381 LYS cc_start: 0.8970 (mttt) cc_final: 0.8686 (pttp) REVERT: M 68 LYS cc_start: 0.9324 (mttt) cc_final: 0.9101 (mtpt) REVERT: M 131 MET cc_start: 0.5580 (mtp) cc_final: 0.4569 (mtp) REVERT: M 136 ASP cc_start: 0.9378 (m-30) cc_final: 0.9165 (m-30) REVERT: M 201 MET cc_start: 0.6432 (mtm) cc_final: 0.5603 (mtt) REVERT: M 286 ILE cc_start: 0.5126 (mp) cc_final: 0.4509 (mp) REVERT: M 305 MET cc_start: 0.8532 (mtp) cc_final: 0.8081 (mmm) REVERT: M 368 MET cc_start: 0.8007 (tpt) cc_final: 0.7343 (tpt) REVERT: M 400 MET cc_start: 0.8394 (ttm) cc_final: 0.8060 (tpp) REVERT: N 23 TYR cc_start: 0.9078 (m-80) cc_final: 0.8842 (m-80) REVERT: N 555 ILE cc_start: 0.9703 (mt) cc_final: 0.9385 (tt) REVERT: N 571 LEU cc_start: 0.8774 (mt) cc_final: 0.8449 (mt) REVERT: N 739 PHE cc_start: 0.8674 (m-10) cc_final: 0.8447 (m-10) REVERT: O 16 MET cc_start: 0.1520 (mmm) cc_final: -0.0028 (mtm) REVERT: O 307 MET cc_start: 0.8489 (tmm) cc_final: 0.8280 (tmm) REVERT: O 375 ASP cc_start: 0.9348 (m-30) cc_final: 0.9008 (m-30) REVERT: P 101 MET cc_start: 0.9032 (mmp) cc_final: 0.8669 (mmm) REVERT: P 171 MET cc_start: 0.2305 (ptm) cc_final: 0.2036 (ptt) REVERT: P 182 GLU cc_start: 0.9398 (mp0) cc_final: 0.9195 (pm20) REVERT: P 235 LEU cc_start: 0.9434 (tp) cc_final: 0.8999 (tp) REVERT: P 239 GLN cc_start: 0.9100 (mt0) cc_final: 0.8742 (mp10) REVERT: P 402 PHE cc_start: 0.8070 (t80) cc_final: 0.7775 (t80) REVERT: Q 112 ASP cc_start: 0.8568 (m-30) cc_final: 0.8125 (t0) REVERT: Q 151 TYR cc_start: 0.9192 (p90) cc_final: 0.8853 (p90) REVERT: Q 229 ASP cc_start: 0.9210 (m-30) cc_final: 0.8648 (p0) REVERT: Q 265 MET cc_start: 0.9317 (ptp) cc_final: 0.8747 (ptp) REVERT: Q 292 GLN cc_start: 0.7636 (tt0) cc_final: 0.6926 (tm-30) REVERT: Q 299 MET cc_start: 0.9014 (mtt) cc_final: 0.8715 (mtp) REVERT: Q 304 GLU cc_start: 0.9449 (mt-10) cc_final: 0.9189 (mm-30) REVERT: Q 380 MET cc_start: 0.8650 (mtm) cc_final: 0.8269 (mtm) REVERT: Q 385 ILE cc_start: 0.9047 (mt) cc_final: 0.8753 (mt) REVERT: S 294 ILE cc_start: 0.9170 (mm) cc_final: 0.8923 (pt) REVERT: S 338 MET cc_start: 0.9263 (mpp) cc_final: 0.8943 (mpp) REVERT: S 422 MET cc_start: 0.9115 (tmm) cc_final: 0.8872 (tmm) REVERT: T 1 MET cc_start: 0.5087 (mpp) cc_final: 0.4564 (pmm) REVERT: T 79 GLU cc_start: 0.9780 (mt-10) cc_final: 0.9546 (tm-30) REVERT: T 117 ASN cc_start: 0.9351 (t0) cc_final: 0.9013 (m-40) REVERT: U 172 GLU cc_start: 0.9412 (mt-10) cc_final: 0.9119 (pt0) REVERT: V 28 TYR cc_start: 0.8364 (m-10) cc_final: 0.7624 (m-10) REVERT: V 69 PHE cc_start: 0.9263 (t80) cc_final: 0.8867 (t80) REVERT: V 94 MET cc_start: 0.8688 (mtm) cc_final: 0.7595 (ttp) REVERT: V 212 MET cc_start: 0.7792 (ptp) cc_final: 0.7311 (ptp) REVERT: V 214 MET cc_start: 0.8897 (mtt) cc_final: 0.8511 (mmt) REVERT: W 183 GLU cc_start: 0.8435 (tp30) cc_final: 0.7522 (tm-30) REVERT: Z 428 TRP cc_start: 0.3840 (m-10) cc_final: 0.3145 (m-90) REVERT: Z 525 MET cc_start: 0.4960 (mmp) cc_final: 0.4552 (tpt) REVERT: Z 862 MET cc_start: 0.3201 (mmm) cc_final: 0.0637 (ptm) outliers start: 8 outliers final: 3 residues processed: 1969 average time/residue: 0.8784 time to fit residues: 2946.4614 Evaluate side-chains 1426 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1422 time to evaluate : 8.608 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1322 random chunks: chunk 1064 optimal weight: 5.9990 chunk 725 optimal weight: 5.9990 chunk 18 optimal weight: 5.9990 chunk 951 optimal weight: 6.9990 chunk 527 optimal weight: 1.9990 chunk 1090 optimal weight: 0.0270 chunk 883 optimal weight: 8.9990 chunk 1 optimal weight: 8.9990 chunk 652 optimal weight: 6.9990 chunk 1146 optimal weight: 9.9990 chunk 322 optimal weight: 0.0970 overall best weight: 2.8242 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 81 HIS 1 88 GLN 2 115 HIS ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 266 HIS ** 6 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 107 ASN ** b 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 111 ASN a 59 ASN A 175 GLN ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 227 GLN ** D 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 185 HIS c 251 GLN ** j 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 120 GLN n 94 GLN m 114 GLN ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 170 GLN H 98 GLN H 265 ASN ** I 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 180 GLN L 320 GLN M 238 GLN M 250 GLN N 305 ASN ** N 360 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 122 HIS ** P 230 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 386 GLN ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 247 HIS ** Q 252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 366 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 406 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 321 GLN ** S 334 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 469 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 83 ASN ** U 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 102 GLN ** V 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 217 HIS V 290 ASN W 100 HIS ** W 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 810 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 852 GLN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8119 moved from start: 0.7287 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.138 107053 Z= 0.230 Angle : 0.624 12.250 144632 Z= 0.322 Chirality : 0.043 0.309 16447 Planarity : 0.004 0.130 18629 Dihedral : 4.548 74.319 14502 Min Nonbonded Distance : 2.026 Molprobity Statistics. All-atom Clashscore : 20.88 Ramachandran Plot: Outliers : 0.20 % Allowed : 5.18 % Favored : 94.62 % Rotamer: Outliers : 0.03 % Allowed : 2.33 % Favored : 97.63 % 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: -0.99 (0.07), residues: 13276 helix: -0.01 (0.07), residues: 5604 sheet: -0.50 (0.11), residues: 1969 loop : -1.29 (0.08), residues: 5703 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP b 184 HIS 0.014 0.001 HIS b 139 PHE 0.033 0.002 PHE k 242 TYR 0.045 0.002 TYR P 220 ARG 0.014 0.001 ARG G 169 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1860 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1856 time to evaluate : 8.041 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 44 TYR cc_start: 0.6204 (m-80) cc_final: 0.4376 (m-80) REVERT: 1 83 GLU cc_start: 0.9390 (tm-30) cc_final: 0.9152 (tm-30) REVERT: 1 151 THR cc_start: 0.8959 (p) cc_final: 0.8688 (p) REVERT: 1 162 ARG cc_start: 0.6393 (ppt170) cc_final: 0.6175 (ptt90) REVERT: 1 163 GLU cc_start: 0.8629 (mm-30) cc_final: 0.7932 (pm20) REVERT: 1 165 MET cc_start: 0.7654 (tpt) cc_final: 0.7086 (tpt) REVERT: 2 49 SER cc_start: 0.9154 (t) cc_final: 0.8919 (p) REVERT: 2 51 GLN cc_start: 0.9263 (tm-30) cc_final: 0.8994 (tm-30) REVERT: 2 109 LEU cc_start: 0.9194 (mp) cc_final: 0.8864 (tt) REVERT: 2 143 HIS cc_start: 0.8547 (m-70) cc_final: 0.7567 (m90) REVERT: 2 149 ASP cc_start: 0.8322 (m-30) cc_final: 0.7732 (m-30) REVERT: 2 161 LEU cc_start: 0.8054 (mt) cc_final: 0.7746 (mt) REVERT: 2 182 LYS cc_start: 0.9494 (tptp) cc_final: 0.9066 (tptp) REVERT: 2 225 ARG cc_start: 0.8260 (mmp-170) cc_final: 0.7995 (mmp-170) REVERT: 3 3 ASP cc_start: 0.9364 (t0) cc_final: 0.9077 (t0) REVERT: 3 32 GLN cc_start: 0.9408 (mp10) cc_final: 0.8972 (mp10) REVERT: 3 38 ASN cc_start: 0.8240 (p0) cc_final: 0.7981 (p0) REVERT: 3 41 GLU cc_start: 0.8326 (pp20) cc_final: 0.8074 (pp20) REVERT: 3 69 TYR cc_start: 0.9330 (t80) cc_final: 0.8621 (t80) REVERT: 3 98 ARG cc_start: 0.8862 (ptp90) cc_final: 0.8648 (ptp90) REVERT: 3 176 ASP cc_start: 0.8624 (m-30) cc_final: 0.8420 (m-30) REVERT: 3 188 TYR cc_start: 0.9387 (m-10) cc_final: 0.9161 (m-10) REVERT: 3 199 TYR cc_start: 0.9014 (m-80) cc_final: 0.8720 (m-80) REVERT: 3 202 MET cc_start: 0.8439 (ppp) cc_final: 0.8171 (ppp) REVERT: 4 43 LEU cc_start: 0.9253 (tp) cc_final: 0.8957 (tp) REVERT: 4 46 PHE cc_start: 0.9441 (p90) cc_final: 0.8940 (p90) REVERT: 4 56 PHE cc_start: 0.9398 (t80) cc_final: 0.8699 (t80) REVERT: 4 58 GLU cc_start: 0.9457 (tt0) cc_final: 0.9054 (tp30) REVERT: 4 59 TYR cc_start: 0.9651 (t80) cc_final: 0.9314 (t80) REVERT: 4 63 ASN cc_start: 0.9532 (m-40) cc_final: 0.9148 (m110) REVERT: 4 75 LEU cc_start: 0.9026 (mp) cc_final: 0.8780 (mp) REVERT: 4 122 LEU cc_start: 0.9257 (mt) cc_final: 0.8852 (mt) REVERT: 4 174 MET cc_start: 0.8925 (mmm) cc_final: 0.8079 (mtm) REVERT: 4 186 LYS cc_start: 0.9321 (pttt) cc_final: 0.8936 (tmtt) REVERT: 5 104 GLN cc_start: 0.8624 (mm-40) cc_final: 0.8416 (tp40) REVERT: 5 120 MET cc_start: 0.9076 (ttt) cc_final: 0.8795 (tmm) REVERT: 5 137 GLN cc_start: 0.9146 (mp10) cc_final: 0.8868 (mp10) REVERT: 5 160 ASN cc_start: 0.9034 (m-40) cc_final: 0.8544 (m110) REVERT: 5 177 CYS cc_start: 0.9107 (m) cc_final: 0.8390 (p) REVERT: 5 222 ASP cc_start: 0.9268 (p0) cc_final: 0.9001 (p0) REVERT: 5 274 LYS cc_start: 0.9484 (ttmm) cc_final: 0.9080 (mtmt) REVERT: 6 71 MET cc_start: 0.9733 (ttm) cc_final: 0.9382 (ttp) REVERT: 6 93 TRP cc_start: 0.9390 (m100) cc_final: 0.8515 (m100) REVERT: 6 152 ARG cc_start: 0.9476 (ttt180) cc_final: 0.9252 (ttt-90) REVERT: 6 169 LEU cc_start: 0.9567 (mt) cc_final: 0.9199 (pp) REVERT: 6 233 LYS cc_start: 0.9551 (tttt) cc_final: 0.9285 (tptp) REVERT: 7 97 GLU cc_start: 0.9221 (tt0) cc_final: 0.8911 (tp30) REVERT: 7 101 LYS cc_start: 0.9453 (mmpt) cc_final: 0.9171 (mmmt) REVERT: 7 132 VAL cc_start: 0.9635 (m) cc_final: 0.9349 (p) REVERT: 7 133 MET cc_start: 0.9090 (tpt) cc_final: 0.8765 (tpt) REVERT: 7 148 ILE cc_start: 0.9346 (mt) cc_final: 0.9062 (mp) REVERT: 7 179 PHE cc_start: 0.7693 (t80) cc_final: 0.7407 (t80) REVERT: 7 187 LEU cc_start: 0.9504 (mm) cc_final: 0.9053 (mm) REVERT: 7 190 LYS cc_start: 0.9265 (pttp) cc_final: 0.8981 (pttp) REVERT: 7 208 GLU cc_start: 0.9173 (tp30) cc_final: 0.8529 (tp30) REVERT: 7 212 ASN cc_start: 0.9354 (p0) cc_final: 0.8910 (p0) REVERT: b 76 ASP cc_start: 0.9297 (t0) cc_final: 0.9023 (t0) REVERT: b 123 ASP cc_start: 0.8447 (m-30) cc_final: 0.8127 (p0) REVERT: b 157 CYS cc_start: 0.8313 (p) cc_final: 0.7870 (p) REVERT: b 164 ASN cc_start: 0.9394 (m-40) cc_final: 0.9092 (m-40) REVERT: i 113 LYS cc_start: 0.9469 (ptpp) cc_final: 0.9242 (ptpt) REVERT: i 154 LEU cc_start: 0.9285 (mt) cc_final: 0.9060 (mp) REVERT: i 203 ASP cc_start: 0.7921 (m-30) cc_final: 0.7718 (m-30) REVERT: i 225 ARG cc_start: 0.8646 (mmp-170) cc_final: 0.8193 (mmp80) REVERT: h 3 ASP cc_start: 0.8234 (t0) cc_final: 0.7681 (t0) REVERT: h 38 ASN cc_start: 0.9117 (m-40) cc_final: 0.8601 (p0) REVERT: h 41 GLU cc_start: 0.9070 (pp20) cc_final: 0.8563 (pp20) REVERT: h 43 ILE cc_start: 0.9491 (mm) cc_final: 0.9223 (mm) REVERT: h 61 THR cc_start: 0.9752 (p) cc_final: 0.9525 (p) REVERT: h 66 MET cc_start: 0.9283 (tpt) cc_final: 0.8997 (tpp) REVERT: h 70 LYS cc_start: 0.9730 (mmtp) cc_final: 0.9507 (mmtp) REVERT: h 94 SER cc_start: 0.9477 (m) cc_final: 0.9269 (t) REVERT: h 131 ASP cc_start: 0.8398 (m-30) cc_final: 0.8131 (m-30) REVERT: h 161 GLU cc_start: 0.9238 (mm-30) cc_final: 0.8626 (pp20) REVERT: h 194 GLU cc_start: 0.7716 (pp20) cc_final: 0.7505 (pp20) REVERT: h 195 VAL cc_start: 0.8875 (t) cc_final: 0.8512 (t) REVERT: h 202 MET cc_start: 0.8623 (pmm) cc_final: 0.8129 (pmm) REVERT: g 36 ARG cc_start: 0.9033 (mmt-90) cc_final: 0.8763 (mmt-90) REVERT: g 44 MET cc_start: 0.9252 (tmm) cc_final: 0.8932 (tmm) REVERT: g 58 GLU cc_start: 0.9328 (mm-30) cc_final: 0.9035 (mm-30) REVERT: g 63 ASN cc_start: 0.9575 (m-40) cc_final: 0.9304 (m110) REVERT: g 83 PHE cc_start: 0.9263 (t80) cc_final: 0.9029 (t80) REVERT: g 101 ASN cc_start: 0.9156 (m-40) cc_final: 0.8912 (m-40) REVERT: g 151 ASP cc_start: 0.9473 (p0) cc_final: 0.9140 (t0) REVERT: f 107 LYS cc_start: 0.9160 (mtpt) cc_final: 0.8866 (mmmm) REVERT: f 270 GLU cc_start: 0.9574 (mt-10) cc_final: 0.8940 (pp20) REVERT: e 30 THR cc_start: 0.9031 (m) cc_final: 0.8813 (m) REVERT: e 59 GLU cc_start: 0.9525 (tp30) cc_final: 0.9078 (mm-30) REVERT: e 111 ASN cc_start: 0.9641 (m110) cc_final: 0.9337 (m110) REVERT: e 166 MET cc_start: 0.9058 (mmp) cc_final: 0.8754 (mmm) REVERT: e 197 GLU cc_start: 0.9655 (mt-10) cc_final: 0.9426 (pm20) REVERT: e 236 TYR cc_start: 0.8656 (m-10) cc_final: 0.8220 (m-10) REVERT: a 133 MET cc_start: 0.9499 (mmp) cc_final: 0.8930 (mmm) REVERT: a 139 LYS cc_start: 0.9454 (mttt) cc_final: 0.9030 (pttp) REVERT: a 179 PHE cc_start: 0.8556 (t80) cc_final: 0.8189 (t80) REVERT: a 183 MET cc_start: 0.8144 (mmt) cc_final: 0.6623 (mmt) REVERT: A 73 PHE cc_start: 0.9480 (m-80) cc_final: 0.8850 (m-10) REVERT: A 74 CYS cc_start: 0.8910 (p) cc_final: 0.8593 (p) REVERT: A 103 GLU cc_start: 0.9447 (tm-30) cc_final: 0.9247 (tm-30) REVERT: A 106 TYR cc_start: 0.8782 (t80) cc_final: 0.8572 (t80) REVERT: A 107 LYS cc_start: 0.9049 (mtmt) cc_final: 0.8818 (mtmt) REVERT: A 133 TYR cc_start: 0.8703 (p90) cc_final: 0.8312 (p90) REVERT: A 166 TYR cc_start: 0.8117 (m-80) cc_final: 0.7842 (m-80) REVERT: B 4 ARG cc_start: 0.7636 (mtp85) cc_final: 0.7158 (ptt90) REVERT: B 12 PHE cc_start: 0.8073 (m-80) cc_final: 0.7505 (m-10) REVERT: B 37 ILE cc_start: 0.9596 (mm) cc_final: 0.9384 (mm) REVERT: B 78 MET cc_start: 0.8550 (mmp) cc_final: 0.8219 (mmp) REVERT: B 88 LYS cc_start: 0.9390 (mttp) cc_final: 0.9103 (mmtm) REVERT: B 116 LYS cc_start: 0.9537 (ptpp) cc_final: 0.9169 (pttm) REVERT: B 143 ASN cc_start: 0.9460 (t0) cc_final: 0.9161 (t0) REVERT: B 150 VAL cc_start: 0.9362 (t) cc_final: 0.8809 (t) REVERT: B 157 PHE cc_start: 0.8871 (m-10) cc_final: 0.8642 (m-10) REVERT: B 181 ASP cc_start: 0.9506 (m-30) cc_final: 0.9087 (p0) REVERT: B 185 LEU cc_start: 0.9556 (tp) cc_final: 0.9176 (tp) REVERT: B 245 ASP cc_start: 0.9252 (m-30) cc_final: 0.9016 (m-30) REVERT: B 248 GLU cc_start: 0.8493 (mp0) cc_final: 0.8182 (pm20) REVERT: C 5 ARG cc_start: 0.8675 (mtt180) cc_final: 0.8152 (ptm160) REVERT: C 83 ASP cc_start: 0.8826 (m-30) cc_final: 0.8612 (m-30) REVERT: C 97 ASN cc_start: 0.9338 (m-40) cc_final: 0.8777 (m-40) REVERT: C 114 ARG cc_start: 0.9305 (tpp-160) cc_final: 0.8891 (tpp80) REVERT: C 149 TYR cc_start: 0.7991 (m-80) cc_final: 0.7706 (m-80) REVERT: C 213 PHE cc_start: 0.8036 (t80) cc_final: 0.7303 (t80) REVERT: C 230 PHE cc_start: 0.8724 (m-80) cc_final: 0.8028 (m-80) REVERT: D 9 SER cc_start: 0.8605 (m) cc_final: 0.7903 (p) REVERT: D 16 HIS cc_start: 0.9533 (m90) cc_final: 0.9303 (m-70) REVERT: D 173 GLU cc_start: 0.9264 (mp0) cc_final: 0.8963 (mp0) REVERT: D 201 GLU cc_start: 0.9400 (mm-30) cc_final: 0.9153 (tm-30) REVERT: D 216 LYS cc_start: 0.9197 (mtpt) cc_final: 0.8975 (mmmt) REVERT: D 222 VAL cc_start: 0.8890 (t) cc_final: 0.8632 (t) REVERT: E 47 VAL cc_start: 0.8830 (t) cc_final: 0.8590 (t) REVERT: E 69 GLU cc_start: 0.8774 (tt0) cc_final: 0.8512 (tt0) REVERT: E 78 MET cc_start: 0.9001 (ptt) cc_final: 0.8690 (ptt) REVERT: E 81 LEU cc_start: 0.8801 (tp) cc_final: 0.8457 (tt) REVERT: E 114 GLN cc_start: 0.9506 (tp40) cc_final: 0.9169 (tp40) REVERT: E 121 LEU cc_start: 0.8808 (pp) cc_final: 0.8531 (pp) REVERT: E 143 LEU cc_start: 0.9421 (mt) cc_final: 0.8883 (mt) REVERT: E 172 ILE cc_start: 0.9528 (pt) cc_final: 0.9186 (pt) REVERT: E 225 GLN cc_start: 0.9306 (pm20) cc_final: 0.8889 (pm20) REVERT: E 226 ASP cc_start: 0.9522 (m-30) cc_final: 0.9025 (m-30) REVERT: F 5 ASN cc_start: 0.7711 (m110) cc_final: 0.7438 (m110) REVERT: F 123 TYR cc_start: 0.9018 (t80) cc_final: 0.8449 (t80) REVERT: F 171 TYR cc_start: 0.9099 (t80) cc_final: 0.8754 (t80) REVERT: F 225 TYR cc_start: 0.9326 (m-80) cc_final: 0.8958 (m-80) REVERT: G 20 ARG cc_start: 0.9287 (mmm-85) cc_final: 0.8990 (ptm160) REVERT: G 90 ASN cc_start: 0.9631 (t0) cc_final: 0.9388 (t0) REVERT: G 116 LEU cc_start: 0.9546 (mt) cc_final: 0.9240 (mt) REVERT: G 119 TYR cc_start: 0.8478 (m-10) cc_final: 0.8098 (m-10) REVERT: G 150 MET cc_start: 0.8643 (tmm) cc_final: 0.8355 (tmm) REVERT: G 151 LEU cc_start: 0.9629 (tp) cc_final: 0.9384 (tp) REVERT: G 152 GLU cc_start: 0.9287 (mm-30) cc_final: 0.8777 (mm-30) REVERT: G 156 SER cc_start: 0.9798 (m) cc_final: 0.9394 (t) REVERT: G 248 ASN cc_start: 0.8545 (m-40) cc_final: 0.8183 (p0) REVERT: c 81 MET cc_start: 0.9567 (mtm) cc_final: 0.9352 (mmt) REVERT: c 92 ASN cc_start: 0.9703 (t0) cc_final: 0.9378 (t0) REVERT: c 100 GLU cc_start: 0.9510 (mm-30) cc_final: 0.8974 (mm-30) REVERT: c 120 ARG cc_start: 0.9379 (mmm-85) cc_final: 0.9170 (mmm-85) REVERT: c 156 LYS cc_start: 0.8971 (ttmt) cc_final: 0.8694 (ttpt) REVERT: c 157 THR cc_start: 0.9249 (m) cc_final: 0.8785 (p) REVERT: j 78 MET cc_start: 0.7452 (pmm) cc_final: 0.7118 (pmm) REVERT: j 88 LYS cc_start: 0.9768 (mptt) cc_final: 0.9541 (mmtp) REVERT: j 91 LYS cc_start: 0.9478 (mtmm) cc_final: 0.9210 (pttm) REVERT: j 95 THR cc_start: 0.8693 (m) cc_final: 0.8447 (m) REVERT: j 101 TYR cc_start: 0.9127 (m-80) cc_final: 0.8885 (m-80) REVERT: j 114 VAL cc_start: 0.9633 (p) cc_final: 0.9372 (p) REVERT: j 118 MET cc_start: 0.9310 (mpp) cc_final: 0.9097 (mpp) REVERT: j 130 PHE cc_start: 0.8768 (m-80) cc_final: 0.8395 (m-10) REVERT: j 151 ASP cc_start: 0.7975 (m-30) cc_final: 0.7603 (m-30) REVERT: d 39 MET cc_start: 0.8778 (tpt) cc_final: 0.8541 (tpp) REVERT: d 89 ASN cc_start: 0.9228 (m-40) cc_final: 0.8945 (m-40) REVERT: d 97 ASN cc_start: 0.9060 (m-40) cc_final: 0.8792 (m110) REVERT: d 103 ASN cc_start: 0.9699 (t0) cc_final: 0.9442 (t0) REVERT: d 135 PHE cc_start: 0.8500 (m-80) cc_final: 0.8267 (m-80) REVERT: n 4 TYR cc_start: 0.8437 (t80) cc_final: 0.7653 (t80) REVERT: n 169 LYS cc_start: 0.9430 (mmpt) cc_final: 0.9144 (mmmt) REVERT: m 66 LYS cc_start: 0.9468 (mmpt) cc_final: 0.8720 (mmmm) REVERT: m 78 MET cc_start: 0.8317 (ptp) cc_final: 0.7846 (ptp) REVERT: m 134 MET cc_start: 0.8374 (mtp) cc_final: 0.7327 (ttm) REVERT: l 2 PHE cc_start: 0.7983 (p90) cc_final: 0.7725 (p90) REVERT: l 20 PHE cc_start: 0.9033 (m-80) cc_final: 0.8427 (m-80) REVERT: l 148 GLN cc_start: 0.9221 (mm-40) cc_final: 0.9003 (mm110) REVERT: l 185 ASN cc_start: 0.8737 (t0) cc_final: 0.8450 (t0) REVERT: l 225 TYR cc_start: 0.9027 (m-80) cc_final: 0.8697 (m-80) REVERT: k 40 ILE cc_start: 0.9542 (mt) cc_final: 0.9269 (mm) REVERT: k 78 TYR cc_start: 0.8352 (p90) cc_final: 0.8022 (p90) REVERT: k 149 TYR cc_start: 0.8961 (m-80) cc_final: 0.8621 (m-80) REVERT: k 150 MET cc_start: 0.8453 (tmm) cc_final: 0.8073 (tmm) REVERT: k 178 LYS cc_start: 0.9623 (mttt) cc_final: 0.9299 (ptmt) REVERT: k 182 HIS cc_start: 0.9264 (m170) cc_final: 0.8991 (m90) REVERT: H 198 MET cc_start: 0.6798 (mmp) cc_final: 0.6541 (mmp) REVERT: H 352 MET cc_start: 0.8954 (ptt) cc_final: 0.8318 (ptt) REVERT: I 154 MET cc_start: 0.8802 (mmp) cc_final: 0.7847 (tpt) REVERT: I 173 MET cc_start: 0.6178 (mtp) cc_final: 0.5262 (mpp) REVERT: I 211 MET cc_start: 0.5983 (mmt) cc_final: 0.5708 (mmt) REVERT: I 222 TYR cc_start: 0.8939 (m-80) cc_final: 0.8693 (m-80) REVERT: I 395 MET cc_start: 0.7928 (ptp) cc_final: 0.7700 (ptp) REVERT: I 409 MET cc_start: 0.6421 (tpt) cc_final: 0.6089 (tmm) REVERT: J 103 ASN cc_start: 0.9478 (m-40) cc_final: 0.9198 (p0) REVERT: J 121 MET cc_start: 0.8597 (ppp) cc_final: 0.8275 (ppp) REVERT: J 149 MET cc_start: 0.8262 (mtm) cc_final: 0.8030 (mtm) REVERT: J 188 TYR cc_start: 0.7524 (m-80) cc_final: 0.7140 (m-80) REVERT: J 222 TYR cc_start: 0.7772 (m-80) cc_final: 0.7220 (m-80) REVERT: J 234 PHE cc_start: 0.8496 (t80) cc_final: 0.8238 (t80) REVERT: K 71 GLU cc_start: 0.9056 (tm-30) cc_final: 0.8793 (tm-30) REVERT: K 84 GLU cc_start: 0.9204 (mt-10) cc_final: 0.8942 (mp0) REVERT: K 135 MET cc_start: 0.7116 (tpt) cc_final: 0.6892 (tpt) REVERT: K 185 ARG cc_start: 0.9580 (mpp80) cc_final: 0.9351 (mtm-85) REVERT: K 199 GLU cc_start: 0.9359 (mt-10) cc_final: 0.9042 (tm-30) REVERT: K 400 TYR cc_start: 0.8456 (m-80) cc_final: 0.8199 (m-80) REVERT: L 208 GLN cc_start: 0.8606 (mp-120) cc_final: 0.8324 (pm20) REVERT: L 265 GLU cc_start: 0.8636 (mm-30) cc_final: 0.7810 (tt0) REVERT: L 280 MET cc_start: 0.8217 (ttt) cc_final: 0.7557 (tmm) REVERT: L 303 ARG cc_start: 0.8288 (ttp-170) cc_final: 0.7802 (ttt180) REVERT: L 306 MET cc_start: 0.8368 (ttt) cc_final: 0.7753 (ttt) REVERT: M 131 MET cc_start: 0.5762 (mtp) cc_final: 0.4857 (mtp) REVERT: M 201 MET cc_start: 0.5840 (mtm) cc_final: 0.5408 (mtt) REVERT: M 305 MET cc_start: 0.8552 (mtp) cc_final: 0.8153 (mmm) REVERT: M 368 MET cc_start: 0.8151 (tpt) cc_final: 0.7505 (tpt) REVERT: M 400 MET cc_start: 0.8508 (ttm) cc_final: 0.8063 (tpp) REVERT: N 23 TYR cc_start: 0.9180 (m-80) cc_final: 0.8881 (m-80) REVERT: N 190 LEU cc_start: 0.9298 (mt) cc_final: 0.8724 (pp) REVERT: N 535 LEU cc_start: 0.9358 (tp) cc_final: 0.9106 (pp) REVERT: N 555 ILE cc_start: 0.9710 (mt) cc_final: 0.9424 (tt) REVERT: N 571 LEU cc_start: 0.8858 (mt) cc_final: 0.8551 (mt) REVERT: N 706 MET cc_start: 0.6883 (mmp) cc_final: 0.6671 (mtp) REVERT: O 16 MET cc_start: 0.0699 (mmm) cc_final: -0.0269 (mtm) REVERT: O 307 MET cc_start: 0.8499 (tmm) cc_final: 0.8177 (tmm) REVERT: P 101 MET cc_start: 0.8957 (mmp) cc_final: 0.8539 (mmm) REVERT: P 266 TYR cc_start: 0.8895 (t80) cc_final: 0.8553 (t80) REVERT: P 338 TRP cc_start: 0.8572 (t-100) cc_final: 0.8318 (t-100) REVERT: P 402 PHE cc_start: 0.7960 (t80) cc_final: 0.7628 (t80) REVERT: Q 1 MET cc_start: 0.6687 (ttt) cc_final: 0.6221 (tpt) REVERT: Q 112 ASP cc_start: 0.8552 (m-30) cc_final: 0.8153 (t0) REVERT: Q 151 TYR cc_start: 0.9161 (p90) cc_final: 0.8800 (p90) REVERT: Q 221 MET cc_start: 0.6534 (tpt) cc_final: 0.6333 (tpp) REVERT: Q 229 ASP cc_start: 0.9175 (m-30) cc_final: 0.8713 (p0) REVERT: Q 265 MET cc_start: 0.9282 (ptp) cc_final: 0.8686 (ptp) REVERT: Q 266 LEU cc_start: 0.8589 (mm) cc_final: 0.8296 (mt) REVERT: Q 292 GLN cc_start: 0.7462 (tt0) cc_final: 0.6855 (tm-30) REVERT: Q 299 MET cc_start: 0.9009 (mtt) cc_final: 0.8665 (mtt) REVERT: Q 304 GLU cc_start: 0.9480 (mt-10) cc_final: 0.9211 (mm-30) REVERT: S 196 ARG cc_start: 0.5497 (ttt-90) cc_final: 0.4864 (mtm180) REVERT: S 294 ILE cc_start: 0.9181 (mm) cc_final: 0.8915 (pt) REVERT: S 338 MET cc_start: 0.9229 (mpp) cc_final: 0.8899 (mpp) REVERT: S 422 MET cc_start: 0.9141 (tmm) cc_final: 0.8851 (tmm) REVERT: T 1 MET cc_start: 0.5402 (mpp) cc_final: 0.4814 (pmm) REVERT: T 48 ASN cc_start: 0.7530 (t0) cc_final: 0.7027 (m110) REVERT: T 60 ARG cc_start: 0.9443 (mmp80) cc_final: 0.9231 (mmp-170) REVERT: T 79 GLU cc_start: 0.9761 (mt-10) cc_final: 0.9518 (tm-30) REVERT: T 117 ASN cc_start: 0.9449 (t0) cc_final: 0.9114 (m-40) REVERT: U 283 ARG cc_start: 0.9480 (mmt-90) cc_final: 0.8931 (tmt170) REVERT: V 69 PHE cc_start: 0.9158 (t80) cc_final: 0.8848 (t80) REVERT: V 71 MET cc_start: 0.6968 (tpt) cc_final: 0.6627 (tpt) REVERT: V 94 MET cc_start: 0.8503 (mtm) cc_final: 0.7652 (ttp) REVERT: V 203 TYR cc_start: 0.7469 (p90) cc_final: 0.7243 (p90) REVERT: V 214 MET cc_start: 0.8895 (mtt) cc_final: 0.8537 (mmt) REVERT: W 183 GLU cc_start: 0.8472 (tp30) cc_final: 0.7531 (tm-30) REVERT: Z 249 MET cc_start: -0.5971 (mmm) cc_final: -0.6271 (mmt) REVERT: Z 358 TYR cc_start: 0.4206 (t80) cc_final: 0.3955 (t80) REVERT: Z 428 TRP cc_start: 0.4023 (m-10) cc_final: 0.3393 (m-90) REVERT: Z 525 MET cc_start: 0.5116 (mmp) cc_final: 0.4702 (tpt) outliers start: 4 outliers final: 2 residues processed: 1858 average time/residue: 0.8626 time to fit residues: 2726.4338 Evaluate side-chains 1385 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1383 time to evaluate : 8.013 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1322 random chunks: chunk 429 optimal weight: 9.9990 chunk 1150 optimal weight: 10.0000 chunk 252 optimal weight: 5.9990 chunk 750 optimal weight: 10.0000 chunk 315 optimal weight: 0.5980 chunk 1279 optimal weight: 20.0000 chunk 1061 optimal weight: 4.9990 chunk 592 optimal weight: 0.9990 chunk 106 optimal weight: 6.9990 chunk 423 optimal weight: 10.0000 chunk 671 optimal weight: 3.9990 overall best weight: 3.3188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 81 HIS ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 99 ASN 5 266 HIS ** 6 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 95 HIS 7 107 ASN ** b 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 86 GLN ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 111 ASN A 175 GLN ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 55 GLN F 31 GLN ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 185 HIS ** c 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 241 GLN d 120 GLN ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 265 ASN ** I 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 342 ASN ** K 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 144 ASN K 302 GLN L 364 HIS M 250 GLN ** N 305 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 360 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 122 HIS ** O 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 230 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 386 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 247 HIS ** R 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 406 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 191 HIS S 321 GLN ** S 334 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 469 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 83 ASN ** T 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 102 GLN ** V 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 126 GLN ** V 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 217 HIS V 290 ASN W 100 HIS ** W 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 214 HIS ** Z 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 852 GLN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8165 moved from start: 0.7843 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.154 107053 Z= 0.255 Angle : 0.634 12.623 144632 Z= 0.329 Chirality : 0.043 0.282 16447 Planarity : 0.004 0.102 18629 Dihedral : 4.635 67.924 14502 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 23.10 Ramachandran Plot: Outliers : 0.21 % Allowed : 5.11 % Favored : 94.67 % Rotamer: Outliers : 0.04 % Allowed : 1.76 % Favored : 98.19 % 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: -0.94 (0.07), residues: 13276 helix: 0.06 (0.07), residues: 5623 sheet: -0.40 (0.11), residues: 1893 loop : -1.32 (0.08), residues: 5760 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.053 0.002 TRP T 226 HIS 0.020 0.001 HIS b 139 PHE 0.044 0.002 PHE k 242 TYR 0.030 0.002 TYR 5 230 ARG 0.019 0.001 ARG U 24 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1768 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 1763 time to evaluate : 8.388 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 44 TYR cc_start: 0.6566 (m-80) cc_final: 0.4594 (m-80) REVERT: 1 163 GLU cc_start: 0.8627 (mm-30) cc_final: 0.8123 (pm20) REVERT: 1 165 MET cc_start: 0.8026 (tpt) cc_final: 0.7572 (tpt) REVERT: 2 51 GLN cc_start: 0.9261 (tm-30) cc_final: 0.8956 (tm-30) REVERT: 2 65 ARG cc_start: 0.8488 (tpt90) cc_final: 0.8146 (tpt90) REVERT: 2 109 LEU cc_start: 0.9253 (mp) cc_final: 0.8975 (tt) REVERT: 2 143 HIS cc_start: 0.8571 (m-70) cc_final: 0.7593 (m90) REVERT: 2 149 ASP cc_start: 0.8464 (m-30) cc_final: 0.7939 (m-30) REVERT: 2 161 LEU cc_start: 0.8040 (mt) cc_final: 0.7782 (mt) REVERT: 2 182 LYS cc_start: 0.9537 (tptp) cc_final: 0.9189 (tppt) REVERT: 2 225 ARG cc_start: 0.8690 (mmp-170) cc_final: 0.8435 (mmp-170) REVERT: 3 3 ASP cc_start: 0.9448 (t0) cc_final: 0.9195 (t0) REVERT: 3 32 GLN cc_start: 0.9415 (mp10) cc_final: 0.8978 (mp10) REVERT: 3 38 ASN cc_start: 0.8344 (p0) cc_final: 0.8143 (p0) REVERT: 3 50 PHE cc_start: 0.8988 (m-10) cc_final: 0.8662 (m-10) REVERT: 3 65 GLU cc_start: 0.8364 (tp30) cc_final: 0.7987 (tp30) REVERT: 3 69 TYR cc_start: 0.9540 (t80) cc_final: 0.8642 (t80) REVERT: 3 89 GLN cc_start: 0.9154 (mp10) cc_final: 0.8953 (mp10) REVERT: 3 115 LYS cc_start: 0.9401 (pptt) cc_final: 0.9128 (pptt) REVERT: 3 176 ASP cc_start: 0.8628 (m-30) cc_final: 0.8424 (m-30) REVERT: 3 202 MET cc_start: 0.8534 (ppp) cc_final: 0.8285 (ppp) REVERT: 4 43 LEU cc_start: 0.9260 (tp) cc_final: 0.8967 (tp) REVERT: 4 46 PHE cc_start: 0.9448 (p90) cc_final: 0.9055 (p90) REVERT: 4 59 TYR cc_start: 0.9648 (t80) cc_final: 0.9335 (t80) REVERT: 4 63 ASN cc_start: 0.9487 (m-40) cc_final: 0.9116 (m110) REVERT: 4 87 GLU cc_start: 0.9272 (tm-30) cc_final: 0.9019 (tm-30) REVERT: 4 122 LEU cc_start: 0.9266 (mt) cc_final: 0.8853 (mt) REVERT: 4 174 MET cc_start: 0.8897 (mmm) cc_final: 0.8046 (mtm) REVERT: 4 186 LYS cc_start: 0.9343 (pttt) cc_final: 0.8975 (tmtt) REVERT: 5 104 GLN cc_start: 0.8831 (mm-40) cc_final: 0.8352 (tp-100) REVERT: 5 120 MET cc_start: 0.9145 (ttt) cc_final: 0.8810 (tmm) REVERT: 5 137 GLN cc_start: 0.9249 (mp10) cc_final: 0.9029 (mp10) REVERT: 5 160 ASN cc_start: 0.8944 (m-40) cc_final: 0.8384 (m110) REVERT: 5 177 CYS cc_start: 0.9199 (m) cc_final: 0.8342 (p) REVERT: 5 274 LYS cc_start: 0.9320 (ttmm) cc_final: 0.9016 (mtmt) REVERT: 6 65 CYS cc_start: 0.8673 (m) cc_final: 0.8140 (m) REVERT: 6 71 MET cc_start: 0.9740 (ttm) cc_final: 0.9315 (ttp) REVERT: 6 93 TRP cc_start: 0.9242 (m100) cc_final: 0.8670 (m100) REVERT: 6 166 MET cc_start: 0.8744 (mmm) cc_final: 0.8124 (mmm) REVERT: 6 169 LEU cc_start: 0.9681 (mt) cc_final: 0.9307 (pp) REVERT: 7 97 GLU cc_start: 0.9095 (tt0) cc_final: 0.8500 (tp30) REVERT: 7 131 THR cc_start: 0.9481 (m) cc_final: 0.9078 (p) REVERT: 7 132 VAL cc_start: 0.9686 (m) cc_final: 0.9293 (p) REVERT: 7 135 GLN cc_start: 0.9646 (mt0) cc_final: 0.9358 (mt0) REVERT: 7 139 LYS cc_start: 0.9637 (mtmm) cc_final: 0.9319 (mttm) REVERT: 7 179 PHE cc_start: 0.7713 (t80) cc_final: 0.7293 (t80) REVERT: 7 208 GLU cc_start: 0.9160 (tp30) cc_final: 0.8546 (tp30) REVERT: 7 212 ASN cc_start: 0.9329 (p0) cc_final: 0.8976 (p0) REVERT: b 59 LYS cc_start: 0.9094 (tttt) cc_final: 0.8326 (tptm) REVERT: b 76 ASP cc_start: 0.9321 (t0) cc_final: 0.9027 (t0) REVERT: b 123 ASP cc_start: 0.8658 (m-30) cc_final: 0.8183 (p0) REVERT: b 157 CYS cc_start: 0.8376 (p) cc_final: 0.7987 (p) REVERT: b 165 MET cc_start: 0.7954 (mtp) cc_final: 0.7752 (mtm) REVERT: i 113 LYS cc_start: 0.9536 (ptpp) cc_final: 0.9291 (ptpp) REVERT: i 236 ARG cc_start: 0.8386 (mtt-85) cc_final: 0.7566 (ptm-80) REVERT: h 3 ASP cc_start: 0.8278 (t0) cc_final: 0.7736 (t0) REVERT: h 38 ASN cc_start: 0.9150 (m-40) cc_final: 0.8656 (p0) REVERT: h 41 GLU cc_start: 0.9067 (pp20) cc_final: 0.8766 (pp20) REVERT: h 61 THR cc_start: 0.9809 (p) cc_final: 0.9501 (p) REVERT: h 66 MET cc_start: 0.9342 (tpt) cc_final: 0.9033 (tpp) REVERT: h 70 LYS cc_start: 0.9746 (mmtp) cc_final: 0.9493 (mmtp) REVERT: h 129 CYS cc_start: 0.9392 (t) cc_final: 0.8544 (t) REVERT: h 131 ASP cc_start: 0.8409 (m-30) cc_final: 0.8085 (m-30) REVERT: h 157 ASN cc_start: 0.9448 (m-40) cc_final: 0.8862 (m-40) REVERT: h 159 GLU cc_start: 0.9640 (pm20) cc_final: 0.9221 (pm20) REVERT: h 161 GLU cc_start: 0.9283 (mm-30) cc_final: 0.8920 (pp20) REVERT: h 195 VAL cc_start: 0.8819 (t) cc_final: 0.8455 (t) REVERT: g 44 MET cc_start: 0.9278 (tmm) cc_final: 0.8923 (tmm) REVERT: g 58 GLU cc_start: 0.9421 (mm-30) cc_final: 0.9162 (mm-30) REVERT: g 63 ASN cc_start: 0.9547 (m-40) cc_final: 0.9290 (m110) REVERT: g 83 PHE cc_start: 0.9269 (t80) cc_final: 0.9027 (t80) REVERT: g 101 ASN cc_start: 0.9189 (m-40) cc_final: 0.8955 (m-40) REVERT: g 151 ASP cc_start: 0.9477 (p0) cc_final: 0.9132 (t0) REVERT: g 167 GLU cc_start: 0.9161 (tm-30) cc_final: 0.8941 (tm-30) REVERT: f 107 LYS cc_start: 0.9186 (mtpt) cc_final: 0.8897 (mmmm) REVERT: f 270 GLU cc_start: 0.9626 (mt-10) cc_final: 0.9116 (pt0) REVERT: e 59 GLU cc_start: 0.9529 (tp30) cc_final: 0.9121 (mm-30) REVERT: e 111 ASN cc_start: 0.9602 (m-40) cc_final: 0.9351 (m110) REVERT: a 99 LEU cc_start: 0.9682 (mp) cc_final: 0.9098 (tp) REVERT: a 133 MET cc_start: 0.9530 (mmp) cc_final: 0.8951 (mmm) REVERT: a 139 LYS cc_start: 0.9543 (mttt) cc_final: 0.9131 (pttm) REVERT: a 166 LEU cc_start: 0.9586 (mt) cc_final: 0.9359 (mt) REVERT: a 179 PHE cc_start: 0.8581 (t80) cc_final: 0.8095 (t80) REVERT: a 183 MET cc_start: 0.8275 (mmt) cc_final: 0.6654 (mmt) REVERT: a 228 PHE cc_start: 0.8608 (p90) cc_final: 0.8343 (p90) REVERT: A 73 PHE cc_start: 0.9484 (m-80) cc_final: 0.8846 (m-10) REVERT: A 74 CYS cc_start: 0.8938 (p) cc_final: 0.8607 (p) REVERT: A 103 GLU cc_start: 0.9470 (tm-30) cc_final: 0.9225 (tm-30) REVERT: A 106 TYR cc_start: 0.8908 (t80) cc_final: 0.8540 (t80) REVERT: A 107 LYS cc_start: 0.9135 (mtmt) cc_final: 0.8915 (mtpp) REVERT: A 134 MET cc_start: 0.9329 (mmp) cc_final: 0.9044 (mmm) REVERT: A 166 TYR cc_start: 0.8412 (m-80) cc_final: 0.8039 (m-80) REVERT: A 176 GLN cc_start: 0.9270 (mp10) cc_final: 0.8963 (mp10) REVERT: A 182 LEU cc_start: 0.9628 (mt) cc_final: 0.9415 (mt) REVERT: B 4 ARG cc_start: 0.7762 (mtp85) cc_final: 0.7134 (ptt90) REVERT: B 12 PHE cc_start: 0.7998 (m-80) cc_final: 0.7509 (m-10) REVERT: B 22 ASP cc_start: 0.9486 (m-30) cc_final: 0.9196 (m-30) REVERT: B 63 LYS cc_start: 0.8958 (mmtt) cc_final: 0.8586 (mmtt) REVERT: B 78 MET cc_start: 0.8703 (mmp) cc_final: 0.8400 (mmp) REVERT: B 143 ASN cc_start: 0.9482 (t0) cc_final: 0.9163 (t0) REVERT: B 149 GLN cc_start: 0.8380 (tm-30) cc_final: 0.8054 (tm-30) REVERT: B 157 PHE cc_start: 0.8917 (m-10) cc_final: 0.8643 (m-10) REVERT: B 181 ASP cc_start: 0.9469 (m-30) cc_final: 0.9095 (p0) REVERT: B 185 LEU cc_start: 0.9553 (tp) cc_final: 0.9184 (tp) REVERT: B 216 ASP cc_start: 0.9160 (p0) cc_final: 0.8956 (p0) REVERT: B 248 GLU cc_start: 0.8533 (mp0) cc_final: 0.8259 (pm20) REVERT: C 27 GLU cc_start: 0.9587 (pt0) cc_final: 0.9267 (pt0) REVERT: C 96 GLN cc_start: 0.9147 (mm-40) cc_final: 0.8039 (mm110) REVERT: C 97 ASN cc_start: 0.9449 (m-40) cc_final: 0.8794 (m-40) REVERT: C 114 ARG cc_start: 0.9312 (tpp-160) cc_final: 0.8891 (tpp80) REVERT: C 149 TYR cc_start: 0.8033 (m-80) cc_final: 0.7805 (m-80) REVERT: C 213 PHE cc_start: 0.8449 (t80) cc_final: 0.7927 (t80) REVERT: D 9 SER cc_start: 0.8636 (m) cc_final: 0.7918 (p) REVERT: D 16 HIS cc_start: 0.9523 (m90) cc_final: 0.9318 (m-70) REVERT: D 81 ASP cc_start: 0.9191 (m-30) cc_final: 0.8784 (m-30) REVERT: D 201 GLU cc_start: 0.9493 (mm-30) cc_final: 0.9246 (tm-30) REVERT: D 214 VAL cc_start: 0.9432 (t) cc_final: 0.9147 (t) REVERT: E 78 MET cc_start: 0.9111 (ptt) cc_final: 0.8797 (ptt) REVERT: E 81 LEU cc_start: 0.8846 (tp) cc_final: 0.8456 (tt) REVERT: E 88 MET cc_start: 0.9547 (mmp) cc_final: 0.9299 (mmm) REVERT: E 143 LEU cc_start: 0.9422 (mt) cc_final: 0.8904 (mt) REVERT: E 172 ILE cc_start: 0.9531 (pt) cc_final: 0.9185 (pt) REVERT: E 184 LEU cc_start: 0.9132 (mt) cc_final: 0.8772 (mp) REVERT: E 225 GLN cc_start: 0.9324 (pm20) cc_final: 0.8909 (pm20) REVERT: E 226 ASP cc_start: 0.9544 (m-30) cc_final: 0.9130 (m-30) REVERT: F 123 TYR cc_start: 0.9062 (t80) cc_final: 0.8511 (t80) REVERT: F 171 TYR cc_start: 0.9019 (t80) cc_final: 0.8807 (t80) REVERT: F 195 GLU cc_start: 0.8649 (tm-30) cc_final: 0.8440 (tm-30) REVERT: F 225 TYR cc_start: 0.9402 (m-80) cc_final: 0.8938 (m-80) REVERT: G 20 ARG cc_start: 0.9274 (mmm-85) cc_final: 0.8982 (ptm160) REVERT: G 90 ASN cc_start: 0.9651 (t0) cc_final: 0.9414 (t0) REVERT: G 116 LEU cc_start: 0.9605 (mt) cc_final: 0.9353 (mt) REVERT: G 119 TYR cc_start: 0.8629 (m-10) cc_final: 0.8234 (m-10) REVERT: G 150 MET cc_start: 0.8594 (tmm) cc_final: 0.8200 (tmm) REVERT: G 151 LEU cc_start: 0.9670 (tp) cc_final: 0.9447 (tp) REVERT: G 152 GLU cc_start: 0.9394 (mm-30) cc_final: 0.8912 (mm-30) REVERT: G 156 SER cc_start: 0.9816 (m) cc_final: 0.9372 (t) REVERT: c 92 ASN cc_start: 0.9698 (t0) cc_final: 0.9296 (t0) REVERT: c 157 THR cc_start: 0.9274 (m) cc_final: 0.8794 (p) REVERT: j 88 LYS cc_start: 0.9810 (mptt) cc_final: 0.9574 (mmmm) REVERT: j 101 TYR cc_start: 0.9155 (m-80) cc_final: 0.8906 (m-80) REVERT: j 118 MET cc_start: 0.9430 (mpp) cc_final: 0.9171 (mpp) REVERT: j 151 ASP cc_start: 0.8161 (m-30) cc_final: 0.7820 (m-30) REVERT: j 174 PHE cc_start: 0.8875 (t80) cc_final: 0.8614 (t80) REVERT: j 185 LEU cc_start: 0.9546 (mt) cc_final: 0.9335 (mt) REVERT: d 39 MET cc_start: 0.8885 (tpt) cc_final: 0.8606 (tpp) REVERT: d 89 ASN cc_start: 0.9244 (m-40) cc_final: 0.8973 (m-40) REVERT: d 96 GLN cc_start: 0.9645 (mm-40) cc_final: 0.9384 (mm-40) REVERT: d 97 ASN cc_start: 0.9121 (m-40) cc_final: 0.8843 (m110) REVERT: d 117 ASP cc_start: 0.8665 (m-30) cc_final: 0.8323 (m-30) REVERT: d 135 PHE cc_start: 0.8465 (m-80) cc_final: 0.8212 (m-80) REVERT: n 21 GLU cc_start: 0.9395 (mp0) cc_final: 0.9059 (pm20) REVERT: n 169 LYS cc_start: 0.9513 (mmpt) cc_final: 0.9246 (mmmt) REVERT: n 218 ASP cc_start: 0.8248 (t0) cc_final: 0.8002 (t0) REVERT: m 66 LYS cc_start: 0.9443 (mmpt) cc_final: 0.8759 (mmmm) REVERT: m 134 MET cc_start: 0.8321 (mtp) cc_final: 0.7383 (ttp) REVERT: l 2 PHE cc_start: 0.8086 (p90) cc_final: 0.7873 (p90) REVERT: l 20 PHE cc_start: 0.8629 (m-80) cc_final: 0.8424 (m-10) REVERT: l 98 VAL cc_start: 0.8854 (t) cc_final: 0.8049 (t) REVERT: l 185 ASN cc_start: 0.8832 (t0) cc_final: 0.8547 (t0) REVERT: k 40 ILE cc_start: 0.9564 (mt) cc_final: 0.9317 (mm) REVERT: k 78 TYR cc_start: 0.8467 (p90) cc_final: 0.7942 (p90) REVERT: k 121 GLN cc_start: 0.8603 (pt0) cc_final: 0.8193 (pt0) REVERT: k 125 LEU cc_start: 0.9394 (mt) cc_final: 0.9084 (mm) REVERT: k 149 TYR cc_start: 0.9067 (m-80) cc_final: 0.8834 (m-80) REVERT: k 150 MET cc_start: 0.8352 (tmm) cc_final: 0.8026 (tmm) REVERT: k 178 LYS cc_start: 0.9685 (mttt) cc_final: 0.9384 (pttm) REVERT: k 182 HIS cc_start: 0.9333 (m170) cc_final: 0.9078 (m170) REVERT: H 198 MET cc_start: 0.6764 (mmp) cc_final: 0.6352 (mmp) REVERT: H 352 MET cc_start: 0.8982 (ptt) cc_final: 0.8293 (ptm) REVERT: H 413 ASN cc_start: 0.8818 (p0) cc_final: 0.8495 (t0) REVERT: I 154 MET cc_start: 0.8924 (mmp) cc_final: 0.7984 (tpt) REVERT: I 173 MET cc_start: 0.5714 (mtp) cc_final: 0.4914 (mpp) REVERT: I 222 TYR cc_start: 0.8889 (m-80) cc_final: 0.8598 (m-80) REVERT: I 395 MET cc_start: 0.7911 (ptp) cc_final: 0.7698 (ptp) REVERT: J 103 ASN cc_start: 0.9515 (m-40) cc_final: 0.9262 (p0) REVERT: J 121 MET cc_start: 0.8545 (ppp) cc_final: 0.8246 (ppp) REVERT: J 149 MET cc_start: 0.8274 (mtm) cc_final: 0.8055 (mtm) REVERT: J 188 TYR cc_start: 0.7506 (m-80) cc_final: 0.7131 (m-80) REVERT: J 222 TYR cc_start: 0.7736 (m-80) cc_final: 0.7165 (m-80) REVERT: J 246 PHE cc_start: 0.9073 (t80) cc_final: 0.8569 (t80) REVERT: K 65 GLU cc_start: 0.8349 (mt-10) cc_final: 0.7709 (mt-10) REVERT: K 66 ASP cc_start: 0.9451 (p0) cc_final: 0.9182 (p0) REVERT: K 71 GLU cc_start: 0.9024 (tm-30) cc_final: 0.8667 (tm-30) REVERT: K 130 LEU cc_start: 0.9081 (mt) cc_final: 0.8868 (mt) REVERT: K 199 GLU cc_start: 0.9365 (mt-10) cc_final: 0.9058 (tm-30) REVERT: K 221 MET cc_start: 0.5457 (pmm) cc_final: 0.3744 (pmm) REVERT: K 360 MET cc_start: 0.6829 (ptm) cc_final: 0.6554 (ptp) REVERT: L 265 GLU cc_start: 0.8591 (mm-30) cc_final: 0.7769 (tt0) REVERT: L 280 MET cc_start: 0.8173 (ttt) cc_final: 0.7348 (tmm) REVERT: L 306 MET cc_start: 0.8427 (ttt) cc_final: 0.7641 (ttt) REVERT: M 124 ARG cc_start: 0.8880 (tmt170) cc_final: 0.8555 (tmt170) REVERT: M 131 MET cc_start: 0.5766 (mtp) cc_final: 0.4778 (mtp) REVERT: M 201 MET cc_start: 0.5836 (mtm) cc_final: 0.5539 (mtp) REVERT: M 286 ILE cc_start: 0.5615 (mp) cc_final: 0.4904 (mp) REVERT: M 305 MET cc_start: 0.8432 (mtp) cc_final: 0.8043 (mmm) REVERT: M 400 MET cc_start: 0.8708 (ttm) cc_final: 0.8185 (mtm) REVERT: N 23 TYR cc_start: 0.8999 (m-80) cc_final: 0.8663 (m-80) REVERT: N 60 MET cc_start: 0.7717 (ppp) cc_final: 0.7249 (ppp) REVERT: N 555 ILE cc_start: 0.9720 (mt) cc_final: 0.9445 (tp) REVERT: O 16 MET cc_start: 0.0136 (mmm) cc_final: -0.0797 (mtm) REVERT: O 307 MET cc_start: 0.8154 (tmm) cc_final: 0.7892 (tmm) REVERT: P 101 MET cc_start: 0.8972 (mmp) cc_final: 0.8562 (mmm) REVERT: P 266 TYR cc_start: 0.8893 (t80) cc_final: 0.8619 (t80) REVERT: P 291 LYS cc_start: 0.9396 (tttp) cc_final: 0.9186 (tppt) REVERT: P 402 PHE cc_start: 0.7871 (t80) cc_final: 0.7539 (t80) REVERT: Q 1 MET cc_start: 0.7095 (ttt) cc_final: 0.6661 (tpt) REVERT: Q 112 ASP cc_start: 0.8618 (m-30) cc_final: 0.8220 (t0) REVERT: Q 151 TYR cc_start: 0.9220 (p90) cc_final: 0.8862 (p90) REVERT: Q 229 ASP cc_start: 0.9124 (m-30) cc_final: 0.8889 (p0) REVERT: Q 292 GLN cc_start: 0.7473 (tt0) cc_final: 0.6767 (tm-30) REVERT: Q 299 MET cc_start: 0.9043 (mtt) cc_final: 0.8831 (mtt) REVERT: Q 304 GLU cc_start: 0.9497 (mt-10) cc_final: 0.9266 (mt-10) REVERT: Q 380 MET cc_start: 0.8729 (ptp) cc_final: 0.8481 (ptp) REVERT: S 291 GLU cc_start: 0.9455 (pm20) cc_final: 0.9225 (pm20) REVERT: S 338 MET cc_start: 0.9205 (mpp) cc_final: 0.8860 (mpp) REVERT: S 422 MET cc_start: 0.9104 (tmm) cc_final: 0.8864 (tmm) REVERT: T 1 MET cc_start: 0.5275 (mpp) cc_final: 0.4672 (pmm) REVERT: T 79 GLU cc_start: 0.9751 (mt-10) cc_final: 0.9521 (tm-30) REVERT: T 117 ASN cc_start: 0.9430 (t0) cc_final: 0.9113 (m-40) REVERT: T 256 LYS cc_start: 0.7683 (tttt) cc_final: 0.7396 (mmtt) REVERT: U 74 GLU cc_start: 0.9544 (OUTLIER) cc_final: 0.9186 (pp20) REVERT: U 274 MET cc_start: 0.9318 (mmm) cc_final: 0.9088 (mmm) REVERT: V 69 PHE cc_start: 0.9121 (t80) cc_final: 0.8785 (t80) REVERT: V 71 MET cc_start: 0.7362 (tpt) cc_final: 0.7096 (tpt) REVERT: V 94 MET cc_start: 0.8800 (mtm) cc_final: 0.8059 (ttt) REVERT: V 212 MET cc_start: 0.7735 (ptp) cc_final: 0.7336 (ptp) REVERT: V 214 MET cc_start: 0.8869 (mtt) cc_final: 0.8428 (mmt) REVERT: W 183 GLU cc_start: 0.8446 (tp30) cc_final: 0.7449 (tm-30) REVERT: Z 249 MET cc_start: -0.5811 (mmm) cc_final: -0.6102 (mmt) REVERT: Z 358 TYR cc_start: 0.4215 (t80) cc_final: 0.3878 (t80) REVERT: Z 428 TRP cc_start: 0.3381 (m-10) cc_final: 0.3006 (m-90) REVERT: Z 525 MET cc_start: 0.5114 (mmp) cc_final: 0.4907 (mmm) REVERT: Z 790 MET cc_start: -0.3891 (mmt) cc_final: -0.4167 (mtt) REVERT: Z 862 MET cc_start: 0.3999 (mmm) cc_final: 0.3682 (tpt) outliers start: 5 outliers final: 2 residues processed: 1767 average time/residue: 0.8264 time to fit residues: 2493.3739 Evaluate side-chains 1323 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1320 time to evaluate : 7.700 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1322 random chunks: chunk 1233 optimal weight: 2.9990 chunk 144 optimal weight: 6.9990 chunk 728 optimal weight: 7.9990 chunk 934 optimal weight: 8.9990 chunk 723 optimal weight: 0.9980 chunk 1076 optimal weight: 5.9990 chunk 714 optimal weight: 6.9990 chunk 1274 optimal weight: 9.9990 chunk 797 optimal weight: 6.9990 chunk 776 optimal weight: 2.9990 chunk 588 optimal weight: 8.9990 overall best weight: 3.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 81 HIS 2 110 GLN ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 170 HIS ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 61 GLN ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 122 GLN E 114 GLN ** E 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 31 GLN ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 110 HIS ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 241 GLN ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 94 GLN n 209 ASN ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 43 ASN k 73 HIS ** k 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 265 ASN ** H 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 302 GLN ** L 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 250 GLN M 362 GLN ** N 305 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 308 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 360 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 230 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 386 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 320 GLN Q 392 GLN ** Q 425 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 378 ASN R 397 ASN ** R 406 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 139 HIS S 154 GLN ** S 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 321 GLN ** S 334 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 417 GLN ** S 469 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 53 ASN T 83 ASN ** T 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 217 HIS W 80 GLN ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 100 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 435 GLN ** Z 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 852 GLN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8223 moved from start: 0.8587 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.179 107053 Z= 0.294 Angle : 0.683 10.578 144632 Z= 0.357 Chirality : 0.044 0.277 16447 Planarity : 0.005 0.085 18629 Dihedral : 4.929 70.070 14502 Min Nonbonded Distance : 1.996 Molprobity Statistics. All-atom Clashscore : 26.17 Ramachandran Plot: Outliers : 0.20 % Allowed : 5.82 % Favored : 93.97 % Rotamer: Outliers : 0.02 % Allowed : 1.64 % Favored : 98.34 % 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: -1.07 (0.07), residues: 13276 helix: -0.08 (0.07), residues: 5709 sheet: -0.50 (0.12), residues: 1898 loop : -1.36 (0.08), residues: 5669 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP T 226 HIS 0.018 0.002 HIS b 176 PHE 0.036 0.002 PHE k 242 TYR 0.037 0.002 TYR Y 84 ARG 0.010 0.001 ARG 1 193 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1666 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1664 time to evaluate : 7.888 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 44 TYR cc_start: 0.6526 (m-80) cc_final: 0.5031 (m-80) REVERT: 1 83 GLU cc_start: 0.9290 (tm-30) cc_final: 0.9055 (tm-30) REVERT: 1 104 LEU cc_start: 0.9459 (mm) cc_final: 0.9046 (tp) REVERT: 1 163 GLU cc_start: 0.8661 (mm-30) cc_final: 0.8165 (pm20) REVERT: 2 51 GLN cc_start: 0.9308 (tm-30) cc_final: 0.8976 (tm-30) REVERT: 2 143 HIS cc_start: 0.8637 (m-70) cc_final: 0.7566 (m90) REVERT: 2 149 ASP cc_start: 0.8543 (m-30) cc_final: 0.8112 (m-30) REVERT: 2 161 LEU cc_start: 0.8033 (mt) cc_final: 0.7796 (mt) REVERT: 2 182 LYS cc_start: 0.9508 (tptp) cc_final: 0.9249 (tppp) REVERT: 2 186 ASP cc_start: 0.9498 (m-30) cc_final: 0.9190 (m-30) REVERT: 2 225 ARG cc_start: 0.8860 (mmp-170) cc_final: 0.8521 (mmp-170) REVERT: 3 3 ASP cc_start: 0.9353 (t0) cc_final: 0.9122 (t0) REVERT: 3 15 MET cc_start: 0.7234 (mpp) cc_final: 0.6908 (mpp) REVERT: 3 32 GLN cc_start: 0.9340 (mp10) cc_final: 0.8838 (mp10) REVERT: 3 38 ASN cc_start: 0.8449 (p0) cc_final: 0.8203 (p0) REVERT: 3 69 TYR cc_start: 0.9671 (t80) cc_final: 0.8639 (t80) REVERT: 3 144 ASP cc_start: 0.9781 (m-30) cc_final: 0.9569 (m-30) REVERT: 3 202 MET cc_start: 0.8515 (ppp) cc_final: 0.8278 (ppp) REVERT: 4 43 LEU cc_start: 0.9322 (tp) cc_final: 0.9025 (tp) REVERT: 4 46 PHE cc_start: 0.9454 (p90) cc_final: 0.9190 (p90) REVERT: 4 56 PHE cc_start: 0.9543 (t80) cc_final: 0.9066 (t80) REVERT: 4 59 TYR cc_start: 0.9662 (t80) cc_final: 0.9376 (t80) REVERT: 4 63 ASN cc_start: 0.9505 (m-40) cc_final: 0.9216 (m110) REVERT: 4 87 GLU cc_start: 0.9435 (tm-30) cc_final: 0.9104 (tm-30) REVERT: 4 122 LEU cc_start: 0.9283 (mt) cc_final: 0.8948 (mt) REVERT: 4 174 MET cc_start: 0.8863 (mmm) cc_final: 0.8266 (mtm) REVERT: 4 186 LYS cc_start: 0.9342 (pttt) cc_final: 0.8838 (tptp) REVERT: 5 104 GLN cc_start: 0.8932 (mm-40) cc_final: 0.8532 (tp-100) REVERT: 5 110 ILE cc_start: 0.9176 (mp) cc_final: 0.8930 (tp) REVERT: 5 120 MET cc_start: 0.9301 (ttt) cc_final: 0.9060 (mmm) REVERT: 5 129 PHE cc_start: 0.9486 (t80) cc_final: 0.9192 (t80) REVERT: 5 131 GLU cc_start: 0.9436 (mp0) cc_final: 0.8897 (mp0) REVERT: 5 137 GLN cc_start: 0.9340 (mp10) cc_final: 0.9135 (mp10) REVERT: 5 157 ILE cc_start: 0.9733 (pt) cc_final: 0.9521 (mm) REVERT: 5 160 ASN cc_start: 0.9033 (m-40) cc_final: 0.8629 (m-40) REVERT: 5 177 CYS cc_start: 0.9153 (m) cc_final: 0.8417 (p) REVERT: 5 179 TYR cc_start: 0.7977 (t80) cc_final: 0.6759 (t80) REVERT: 5 268 VAL cc_start: 0.9553 (t) cc_final: 0.9342 (p) REVERT: 6 71 MET cc_start: 0.9746 (ttm) cc_final: 0.9306 (ttp) REVERT: 6 93 TRP cc_start: 0.9261 (m100) cc_final: 0.8933 (m100) REVERT: 6 113 GLN cc_start: 0.9347 (tm-30) cc_final: 0.8988 (tm-30) REVERT: 6 233 LYS cc_start: 0.9534 (tttt) cc_final: 0.9198 (tmtt) REVERT: 7 97 GLU cc_start: 0.9114 (tt0) cc_final: 0.8739 (tp30) REVERT: 7 103 LEU cc_start: 0.9413 (mm) cc_final: 0.9199 (mm) REVERT: 7 124 TYR cc_start: 0.9026 (m-80) cc_final: 0.8768 (m-80) REVERT: 7 127 GLU cc_start: 0.9379 (mp0) cc_final: 0.9127 (mp0) REVERT: 7 132 VAL cc_start: 0.9646 (m) cc_final: 0.9314 (p) REVERT: 7 179 PHE cc_start: 0.7975 (t80) cc_final: 0.7676 (t80) REVERT: 7 208 GLU cc_start: 0.9095 (tp30) cc_final: 0.8852 (tp30) REVERT: 7 241 PHE cc_start: 0.8423 (p90) cc_final: 0.8214 (p90) REVERT: 7 244 ASN cc_start: 0.9202 (m110) cc_final: 0.9001 (m110) REVERT: b 59 LYS cc_start: 0.9112 (tttt) cc_final: 0.8439 (tptm) REVERT: b 76 ASP cc_start: 0.9312 (t0) cc_final: 0.9067 (t0) REVERT: b 123 ASP cc_start: 0.8652 (m-30) cc_final: 0.8239 (p0) REVERT: b 157 CYS cc_start: 0.8405 (p) cc_final: 0.8133 (p) REVERT: b 165 MET cc_start: 0.7894 (mtp) cc_final: 0.7522 (mtm) REVERT: i 39 ASN cc_start: 0.9100 (t0) cc_final: 0.8863 (t0) REVERT: i 71 TRP cc_start: 0.9098 (m100) cc_final: 0.8243 (m100) REVERT: i 113 LYS cc_start: 0.9553 (ptpp) cc_final: 0.9308 (ptpp) REVERT: i 153 TYR cc_start: 0.8104 (p90) cc_final: 0.7641 (p90) REVERT: i 236 ARG cc_start: 0.8661 (mtt-85) cc_final: 0.7796 (ptm-80) REVERT: h 15 MET cc_start: 0.9255 (tpt) cc_final: 0.8986 (tpt) REVERT: h 38 ASN cc_start: 0.9183 (m-40) cc_final: 0.8711 (p0) REVERT: h 41 GLU cc_start: 0.9148 (pp20) cc_final: 0.8846 (pp20) REVERT: h 66 MET cc_start: 0.9317 (tpt) cc_final: 0.8399 (tpp) REVERT: h 70 LYS cc_start: 0.9737 (mmtp) cc_final: 0.9236 (mmtm) REVERT: h 129 CYS cc_start: 0.9472 (t) cc_final: 0.8653 (t) REVERT: h 131 ASP cc_start: 0.8324 (m-30) cc_final: 0.8025 (m-30) REVERT: h 161 GLU cc_start: 0.9422 (mm-30) cc_final: 0.8954 (pp20) REVERT: g 44 MET cc_start: 0.9292 (tmm) cc_final: 0.8894 (tmm) REVERT: g 58 GLU cc_start: 0.9460 (mm-30) cc_final: 0.9169 (mm-30) REVERT: g 63 ASN cc_start: 0.9513 (m-40) cc_final: 0.9252 (m110) REVERT: g 83 PHE cc_start: 0.9279 (t80) cc_final: 0.8987 (t80) REVERT: g 101 ASN cc_start: 0.9292 (m-40) cc_final: 0.9048 (m-40) REVERT: g 151 ASP cc_start: 0.9551 (p0) cc_final: 0.9194 (t0) REVERT: g 163 LEU cc_start: 0.9296 (tp) cc_final: 0.9081 (tp) REVERT: g 172 MET cc_start: 0.9087 (tpp) cc_final: 0.8284 (tpp) REVERT: g 174 MET cc_start: 0.7921 (mmm) cc_final: 0.7586 (ppp) REVERT: f 131 GLU cc_start: 0.9314 (pt0) cc_final: 0.9046 (pt0) REVERT: f 270 GLU cc_start: 0.9615 (mt-10) cc_final: 0.9209 (pt0) REVERT: e 24 TYR cc_start: 0.8721 (p90) cc_final: 0.8412 (p90) REVERT: e 59 GLU cc_start: 0.9527 (tp30) cc_final: 0.9222 (mm-30) REVERT: a 133 MET cc_start: 0.9553 (mmp) cc_final: 0.8978 (mmm) REVERT: a 139 LYS cc_start: 0.9606 (mttt) cc_final: 0.9244 (pttm) REVERT: a 162 TYR cc_start: 0.9491 (t80) cc_final: 0.9057 (t80) REVERT: a 166 LEU cc_start: 0.9625 (mt) cc_final: 0.9372 (mt) REVERT: a 179 PHE cc_start: 0.8736 (t80) cc_final: 0.8225 (t80) REVERT: a 183 MET cc_start: 0.8365 (mmt) cc_final: 0.7170 (mmm) REVERT: A 73 PHE cc_start: 0.9504 (m-80) cc_final: 0.8857 (m-10) REVERT: A 74 CYS cc_start: 0.8975 (p) cc_final: 0.8610 (p) REVERT: A 103 GLU cc_start: 0.9473 (tm-30) cc_final: 0.9246 (tm-30) REVERT: A 106 TYR cc_start: 0.8867 (t80) cc_final: 0.8390 (t80) REVERT: B 4 ARG cc_start: 0.7572 (mtp85) cc_final: 0.6846 (ptt90) REVERT: B 12 PHE cc_start: 0.7730 (m-80) cc_final: 0.7339 (m-10) REVERT: B 22 ASP cc_start: 0.9501 (m-30) cc_final: 0.9221 (m-30) REVERT: B 63 LYS cc_start: 0.9013 (mmtt) cc_final: 0.8777 (tptt) REVERT: B 78 MET cc_start: 0.8935 (mmp) cc_final: 0.8675 (mmp) REVERT: B 143 ASN cc_start: 0.9553 (t0) cc_final: 0.9237 (t0) REVERT: B 149 GLN cc_start: 0.8173 (tm-30) cc_final: 0.7929 (pp30) REVERT: B 157 PHE cc_start: 0.8916 (m-10) cc_final: 0.8600 (m-10) REVERT: B 181 ASP cc_start: 0.9423 (m-30) cc_final: 0.9166 (p0) REVERT: B 185 LEU cc_start: 0.9512 (tp) cc_final: 0.9137 (tp) REVERT: B 216 ASP cc_start: 0.9255 (p0) cc_final: 0.9047 (p0) REVERT: B 248 GLU cc_start: 0.8599 (mp0) cc_final: 0.8320 (pm20) REVERT: C 5 ARG cc_start: 0.8946 (mtt180) cc_final: 0.8397 (ptm160) REVERT: C 27 GLU cc_start: 0.9587 (pt0) cc_final: 0.9187 (pt0) REVERT: C 96 GLN cc_start: 0.9188 (mm-40) cc_final: 0.8020 (mm110) REVERT: C 97 ASN cc_start: 0.9491 (m-40) cc_final: 0.8751 (m-40) REVERT: C 114 ARG cc_start: 0.9304 (tpp-160) cc_final: 0.9031 (tpp80) REVERT: C 149 TYR cc_start: 0.8099 (m-80) cc_final: 0.7851 (m-80) REVERT: C 213 PHE cc_start: 0.8838 (t80) cc_final: 0.8097 (t80) REVERT: D 9 SER cc_start: 0.9106 (m) cc_final: 0.8744 (p) REVERT: D 81 ASP cc_start: 0.9088 (m-30) cc_final: 0.8684 (m-30) REVERT: D 220 ASP cc_start: 0.8866 (t0) cc_final: 0.8633 (t70) REVERT: E 69 GLU cc_start: 0.8922 (tt0) cc_final: 0.8657 (tt0) REVERT: E 78 MET cc_start: 0.8997 (ptt) cc_final: 0.8684 (ptt) REVERT: E 81 LEU cc_start: 0.8902 (tp) cc_final: 0.8462 (tt) REVERT: E 143 LEU cc_start: 0.9436 (mt) cc_final: 0.8933 (mt) REVERT: E 172 ILE cc_start: 0.9551 (pt) cc_final: 0.9214 (pt) REVERT: E 184 LEU cc_start: 0.9332 (mt) cc_final: 0.8554 (pp) REVERT: E 221 CYS cc_start: 0.8396 (t) cc_final: 0.7567 (p) REVERT: E 225 GLN cc_start: 0.9306 (pm20) cc_final: 0.9071 (pm20) REVERT: E 231 TYR cc_start: 0.8511 (m-80) cc_final: 0.7247 (m-80) REVERT: F 5 ASN cc_start: 0.7979 (m110) cc_final: 0.7709 (m110) REVERT: G 20 ARG cc_start: 0.9351 (mmm-85) cc_final: 0.9113 (ptm160) REVERT: G 76 CYS cc_start: 0.9137 (t) cc_final: 0.8615 (p) REVERT: G 86 ARG cc_start: 0.8518 (mmp-170) cc_final: 0.7856 (mmm160) REVERT: G 101 LYS cc_start: 0.9453 (ttpp) cc_final: 0.9101 (pttt) REVERT: G 116 LEU cc_start: 0.9584 (mt) cc_final: 0.9369 (mt) REVERT: G 119 TYR cc_start: 0.8605 (m-10) cc_final: 0.8207 (m-10) REVERT: G 138 PHE cc_start: 0.9495 (p90) cc_final: 0.9116 (p90) REVERT: G 150 MET cc_start: 0.8659 (tmm) cc_final: 0.8358 (tmm) REVERT: G 151 LEU cc_start: 0.9681 (tp) cc_final: 0.9411 (tp) REVERT: G 152 GLU cc_start: 0.9455 (mm-30) cc_final: 0.8932 (mm-30) REVERT: G 156 SER cc_start: 0.9791 (m) cc_final: 0.9308 (t) REVERT: c 81 MET cc_start: 0.9625 (mtm) cc_final: 0.9319 (mmt) REVERT: c 156 LYS cc_start: 0.9079 (ttmt) cc_final: 0.8720 (ttpt) REVERT: c 204 GLU cc_start: 0.8995 (mt-10) cc_final: 0.8788 (mt-10) REVERT: j 78 MET cc_start: 0.8018 (pmm) cc_final: 0.7735 (pmm) REVERT: j 95 THR cc_start: 0.8999 (m) cc_final: 0.8796 (m) REVERT: j 118 MET cc_start: 0.9474 (mpp) cc_final: 0.9239 (mpp) REVERT: j 151 ASP cc_start: 0.8330 (m-30) cc_final: 0.7878 (m-30) REVERT: j 174 PHE cc_start: 0.8914 (t80) cc_final: 0.8575 (t80) REVERT: j 185 LEU cc_start: 0.9551 (mt) cc_final: 0.9333 (mt) REVERT: d 39 MET cc_start: 0.8989 (tpt) cc_final: 0.8748 (tpp) REVERT: d 46 LEU cc_start: 0.8357 (mt) cc_final: 0.8049 (mt) REVERT: d 89 ASN cc_start: 0.9216 (m-40) cc_final: 0.8892 (m-40) REVERT: d 96 GLN cc_start: 0.9676 (mm-40) cc_final: 0.9365 (mm-40) REVERT: d 97 ASN cc_start: 0.9146 (m-40) cc_final: 0.8844 (m-40) REVERT: d 103 ASN cc_start: 0.9781 (t0) cc_final: 0.9512 (t0) REVERT: d 117 ASP cc_start: 0.8753 (m-30) cc_final: 0.8411 (m-30) REVERT: d 135 PHE cc_start: 0.8438 (m-80) cc_final: 0.8159 (m-80) REVERT: n 21 GLU cc_start: 0.9322 (mp0) cc_final: 0.9074 (mp0) REVERT: n 169 LYS cc_start: 0.9439 (mmpt) cc_final: 0.9140 (mmmt) REVERT: n 218 ASP cc_start: 0.8379 (t0) cc_final: 0.8154 (t0) REVERT: m 66 LYS cc_start: 0.9454 (mmpt) cc_final: 0.8783 (mmmm) REVERT: m 78 MET cc_start: 0.8393 (ptp) cc_final: 0.7978 (ptp) REVERT: m 134 MET cc_start: 0.8576 (mtp) cc_final: 0.7712 (ttp) REVERT: m 219 LEU cc_start: 0.9332 (tp) cc_final: 0.9094 (tp) REVERT: l 2 PHE cc_start: 0.8181 (p90) cc_final: 0.7964 (p90) REVERT: l 20 PHE cc_start: 0.8748 (m-80) cc_final: 0.8379 (m-80) REVERT: l 177 ASP cc_start: 0.9352 (m-30) cc_final: 0.9124 (p0) REVERT: k 40 ILE cc_start: 0.9579 (mt) cc_final: 0.9343 (mm) REVERT: k 124 THR cc_start: 0.9485 (p) cc_final: 0.9130 (p) REVERT: k 125 LEU cc_start: 0.9392 (mt) cc_final: 0.8913 (mt) REVERT: k 178 LYS cc_start: 0.9707 (mttt) cc_final: 0.9354 (pttm) REVERT: k 182 HIS cc_start: 0.9321 (m170) cc_final: 0.9009 (m-70) REVERT: H 198 MET cc_start: 0.6897 (mmp) cc_final: 0.6659 (mmt) REVERT: H 352 MET cc_start: 0.8760 (ptt) cc_final: 0.8046 (ptt) REVERT: H 413 ASN cc_start: 0.8801 (p0) cc_final: 0.8506 (t0) REVERT: I 173 MET cc_start: 0.6048 (mtp) cc_final: 0.4896 (mpp) REVERT: I 211 MET cc_start: 0.6586 (mmt) cc_final: 0.6261 (mmt) REVERT: I 222 TYR cc_start: 0.8875 (m-80) cc_final: 0.8623 (m-80) REVERT: I 369 MET cc_start: -0.0229 (mpp) cc_final: -0.0650 (mpp) REVERT: J 103 ASN cc_start: 0.9486 (m-40) cc_final: 0.9243 (p0) REVERT: J 121 MET cc_start: 0.8551 (ppp) cc_final: 0.8244 (ppp) REVERT: J 188 TYR cc_start: 0.7762 (m-80) cc_final: 0.7381 (m-80) REVERT: J 222 TYR cc_start: 0.7855 (m-80) cc_final: 0.7542 (m-80) REVERT: J 246 PHE cc_start: 0.9073 (t80) cc_final: 0.8539 (t80) REVERT: K 66 ASP cc_start: 0.9387 (p0) cc_final: 0.9163 (p0) REVERT: K 71 GLU cc_start: 0.9095 (tm-30) cc_final: 0.8758 (tm-30) REVERT: K 84 GLU cc_start: 0.9337 (mt-10) cc_final: 0.9070 (mt-10) REVERT: K 135 MET cc_start: 0.7683 (tpt) cc_final: 0.7385 (tpt) REVERT: L 141 LYS cc_start: 0.9554 (mppt) cc_final: 0.9338 (mmtm) REVERT: L 261 ARG cc_start: 0.8858 (mtm110) cc_final: 0.8399 (mmt180) REVERT: L 265 GLU cc_start: 0.8708 (mm-30) cc_final: 0.7720 (tt0) REVERT: L 280 MET cc_start: 0.8391 (ttt) cc_final: 0.7420 (tmm) REVERT: L 306 MET cc_start: 0.8267 (ttt) cc_final: 0.7581 (ttt) REVERT: L 416 MET cc_start: 0.4581 (tpt) cc_final: 0.3799 (mmm) REVERT: M 124 ARG cc_start: 0.8803 (tmt170) cc_final: 0.8478 (tmt170) REVERT: M 131 MET cc_start: 0.5967 (mtp) cc_final: 0.4970 (mtp) REVERT: M 201 MET cc_start: 0.5669 (mtm) cc_final: 0.5444 (mtp) REVERT: M 290 ARG cc_start: 0.6744 (ptt-90) cc_final: 0.6456 (ptt-90) REVERT: M 400 MET cc_start: 0.8798 (ttm) cc_final: 0.8378 (tpp) REVERT: N 23 TYR cc_start: 0.9058 (m-80) cc_final: 0.8727 (m-80) REVERT: N 608 LEU cc_start: 0.9188 (pp) cc_final: 0.8968 (pp) REVERT: N 706 MET cc_start: 0.6781 (mmp) cc_final: 0.6523 (mtp) REVERT: O 16 MET cc_start: 0.0471 (mmm) cc_final: -0.0661 (mtm) REVERT: O 307 MET cc_start: 0.8386 (tmm) cc_final: 0.8087 (tmm) REVERT: P 101 MET cc_start: 0.8911 (mmp) cc_final: 0.8472 (mmm) REVERT: P 266 TYR cc_start: 0.8983 (t80) cc_final: 0.8771 (t80) REVERT: P 291 LYS cc_start: 0.9489 (tttp) cc_final: 0.9251 (tppt) REVERT: Q 151 TYR cc_start: 0.9276 (p90) cc_final: 0.8854 (p90) REVERT: Q 221 MET cc_start: 0.6557 (tpt) cc_final: 0.6353 (tpp) REVERT: Q 265 MET cc_start: 0.9448 (ptm) cc_final: 0.9183 (ptp) REVERT: S 422 MET cc_start: 0.9155 (tmm) cc_final: 0.8912 (tmm) REVERT: S 467 PHE cc_start: 0.8393 (t80) cc_final: 0.8148 (t80) REVERT: T 1 MET cc_start: 0.4901 (mpp) cc_final: 0.2710 (ppp) REVERT: T 48 ASN cc_start: 0.7804 (t0) cc_final: 0.7299 (m110) REVERT: T 79 GLU cc_start: 0.9760 (mt-10) cc_final: 0.9516 (tm-30) REVERT: T 117 ASN cc_start: 0.9464 (t0) cc_final: 0.9113 (m-40) REVERT: T 256 LYS cc_start: 0.7740 (tttt) cc_final: 0.7458 (mmtt) REVERT: U 283 ARG cc_start: 0.9507 (mmt-90) cc_final: 0.8870 (tpt170) REVERT: V 69 PHE cc_start: 0.9215 (t80) cc_final: 0.8879 (t80) REVERT: V 94 MET cc_start: 0.8470 (mtm) cc_final: 0.7720 (mtm) REVERT: V 212 MET cc_start: 0.8291 (ptp) cc_final: 0.7802 (ptp) REVERT: V 214 MET cc_start: 0.8945 (mtt) cc_final: 0.8446 (mmt) REVERT: W 183 GLU cc_start: 0.8441 (tp30) cc_final: 0.7457 (tm-30) REVERT: Z 249 MET cc_start: -0.5790 (mmm) cc_final: -0.6083 (mmt) REVERT: Z 428 TRP cc_start: 0.3241 (m-10) cc_final: 0.2720 (m-90) REVERT: Z 525 MET cc_start: 0.4958 (mmp) cc_final: 0.4751 (tpt) outliers start: 2 outliers final: 1 residues processed: 1666 average time/residue: 0.8002 time to fit residues: 2286.8417 Evaluate side-chains 1264 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1263 time to evaluate : 7.623 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1322 random chunks: chunk 788 optimal weight: 4.9990 chunk 508 optimal weight: 2.9990 chunk 761 optimal weight: 4.9990 chunk 383 optimal weight: 0.9990 chunk 250 optimal weight: 8.9990 chunk 246 optimal weight: 3.9990 chunk 810 optimal weight: 10.0000 chunk 868 optimal weight: 20.0000 chunk 629 optimal weight: 20.0000 chunk 118 optimal weight: 3.9990 chunk 1001 optimal weight: 10.0000 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 111 ASN ** 6 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 107 ASN ** 7 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 128 GLN ** a 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 195 ASN ** B 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 16 HIS D 118 GLN D 122 GLN E 114 GLN E 180 GLN ** E 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 31 GLN ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 241 GLN ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 79 ASN n 122 GLN ** m 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 12 ASN ** k 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 228 HIS ** H 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 250 GLN ** M 412 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 360 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 114 GLN ** O 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 178 GLN ** P 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 230 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 386 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 394 ASN ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 145 HIS ** Q 425 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 340 GLN ** R 406 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 321 GLN ** S 334 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 469 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 83 ASN ** T 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 165 GLN U 71 ASN ** U 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 260 ASN ** V 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 100 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 852 GLN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8226 moved from start: 0.8941 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.152 107053 Z= 0.252 Angle : 0.654 12.850 144632 Z= 0.340 Chirality : 0.044 0.338 16447 Planarity : 0.004 0.083 18629 Dihedral : 4.905 71.256 14502 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 24.80 Ramachandran Plot: Outliers : 0.21 % Allowed : 5.62 % Favored : 94.17 % Rotamer: Outliers : 0.02 % Allowed : 0.86 % Favored : 99.12 % 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: -1.03 (0.07), residues: 13276 helix: -0.00 (0.07), residues: 5713 sheet: -0.47 (0.11), residues: 1909 loop : -1.39 (0.08), residues: 5654 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP T 161 HIS 0.012 0.001 HIS b 139 PHE 0.052 0.002 PHE g 195 TYR 0.033 0.002 TYR P 220 ARG 0.031 0.001 ARG K 185 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1651 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1649 time to evaluate : 8.132 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 44 TYR cc_start: 0.6203 (m-80) cc_final: 0.4938 (m-80) REVERT: 1 104 LEU cc_start: 0.9480 (mm) cc_final: 0.9087 (tp) REVERT: 1 163 GLU cc_start: 0.8931 (mm-30) cc_final: 0.8384 (pm20) REVERT: 2 51 GLN cc_start: 0.9336 (tm-30) cc_final: 0.9042 (tm-30) REVERT: 2 143 HIS cc_start: 0.8652 (m-70) cc_final: 0.7913 (m-70) REVERT: 2 182 LYS cc_start: 0.9506 (tptp) cc_final: 0.9235 (tppp) REVERT: 2 186 ASP cc_start: 0.9477 (m-30) cc_final: 0.9153 (m-30) REVERT: 2 225 ARG cc_start: 0.8870 (mmp-170) cc_final: 0.8651 (mmp-170) REVERT: 3 3 ASP cc_start: 0.9357 (t0) cc_final: 0.9139 (t0) REVERT: 3 15 MET cc_start: 0.7149 (mpp) cc_final: 0.6765 (mpp) REVERT: 3 32 GLN cc_start: 0.9307 (mp10) cc_final: 0.8792 (mp10) REVERT: 3 38 ASN cc_start: 0.8533 (p0) cc_final: 0.8272 (p0) REVERT: 3 69 TYR cc_start: 0.9683 (t80) cc_final: 0.8842 (t80) REVERT: 3 188 TYR cc_start: 0.9440 (m-10) cc_final: 0.9173 (m-10) REVERT: 4 43 LEU cc_start: 0.9332 (tp) cc_final: 0.9043 (tp) REVERT: 4 58 GLU cc_start: 0.9476 (tt0) cc_final: 0.8593 (tm-30) REVERT: 4 59 TYR cc_start: 0.9639 (t80) cc_final: 0.9316 (t80) REVERT: 4 63 ASN cc_start: 0.9461 (m-40) cc_final: 0.9179 (m110) REVERT: 4 122 LEU cc_start: 0.9331 (mt) cc_final: 0.9049 (mt) REVERT: 4 174 MET cc_start: 0.8900 (mmm) cc_final: 0.8357 (mtm) REVERT: 4 186 LYS cc_start: 0.9364 (pttt) cc_final: 0.8818 (tptp) REVERT: 5 104 GLN cc_start: 0.8846 (mm-40) cc_final: 0.8466 (tp-100) REVERT: 5 110 ILE cc_start: 0.9145 (mp) cc_final: 0.8869 (tp) REVERT: 5 120 MET cc_start: 0.9307 (ttt) cc_final: 0.9047 (mmm) REVERT: 5 129 PHE cc_start: 0.9529 (t80) cc_final: 0.9144 (t80) REVERT: 5 131 GLU cc_start: 0.9448 (mp0) cc_final: 0.8900 (mp0) REVERT: 5 160 ASN cc_start: 0.8974 (m-40) cc_final: 0.8646 (m110) REVERT: 5 177 CYS cc_start: 0.9250 (m) cc_final: 0.8491 (p) REVERT: 5 268 VAL cc_start: 0.9562 (t) cc_final: 0.9338 (p) REVERT: 6 71 MET cc_start: 0.9789 (ttm) cc_final: 0.9445 (ttp) REVERT: 6 93 TRP cc_start: 0.9245 (m100) cc_final: 0.8860 (m100) REVERT: 6 113 GLN cc_start: 0.9289 (tm-30) cc_final: 0.8833 (tm-30) REVERT: 7 97 GLU cc_start: 0.9113 (tt0) cc_final: 0.8803 (tp30) REVERT: 7 127 GLU cc_start: 0.9348 (mp0) cc_final: 0.9088 (mp0) REVERT: 7 132 VAL cc_start: 0.9629 (m) cc_final: 0.9273 (p) REVERT: 7 179 PHE cc_start: 0.7969 (t80) cc_final: 0.7605 (t80) REVERT: 7 208 GLU cc_start: 0.9015 (tp30) cc_final: 0.8770 (tp30) REVERT: 7 214 MET cc_start: 0.9131 (mmp) cc_final: 0.8896 (mmt) REVERT: 7 241 PHE cc_start: 0.8451 (p90) cc_final: 0.8234 (p90) REVERT: b 59 LYS cc_start: 0.9131 (tttt) cc_final: 0.8116 (tttm) REVERT: b 76 ASP cc_start: 0.9313 (t0) cc_final: 0.9052 (t0) REVERT: b 104 LEU cc_start: 0.9399 (mp) cc_final: 0.9068 (tt) REVERT: b 111 ASN cc_start: 0.9619 (p0) cc_final: 0.9367 (p0) REVERT: b 112 LEU cc_start: 0.9364 (mt) cc_final: 0.9133 (mt) REVERT: b 123 ASP cc_start: 0.8697 (m-30) cc_final: 0.8275 (p0) REVERT: b 157 CYS cc_start: 0.8355 (p) cc_final: 0.8054 (p) REVERT: b 165 MET cc_start: 0.7832 (mtp) cc_final: 0.7400 (mtm) REVERT: i 39 ASN cc_start: 0.9092 (t0) cc_final: 0.8828 (t0) REVERT: i 71 TRP cc_start: 0.9111 (m100) cc_final: 0.8204 (m100) REVERT: i 87 LEU cc_start: 0.9401 (tp) cc_final: 0.9192 (tt) REVERT: i 113 LYS cc_start: 0.9551 (ptpp) cc_final: 0.9305 (ptpp) REVERT: h 15 MET cc_start: 0.9176 (tpt) cc_final: 0.8962 (tpt) REVERT: h 38 ASN cc_start: 0.9196 (m-40) cc_final: 0.8826 (p0) REVERT: h 41 GLU cc_start: 0.9091 (pp20) cc_final: 0.8759 (pp20) REVERT: h 66 MET cc_start: 0.9283 (tpt) cc_final: 0.8428 (tpp) REVERT: h 70 LYS cc_start: 0.9755 (mmtp) cc_final: 0.9262 (mmtm) REVERT: h 129 CYS cc_start: 0.9485 (t) cc_final: 0.8567 (t) REVERT: h 131 ASP cc_start: 0.8293 (m-30) cc_final: 0.8021 (m-30) REVERT: h 146 LEU cc_start: 0.9414 (mt) cc_final: 0.9194 (mt) REVERT: h 161 GLU cc_start: 0.9439 (mm-30) cc_final: 0.9047 (pp20) REVERT: g 36 ARG cc_start: 0.9145 (mmt-90) cc_final: 0.8891 (mpt180) REVERT: g 44 MET cc_start: 0.9370 (tmm) cc_final: 0.8885 (tmm) REVERT: g 46 PHE cc_start: 0.9292 (p90) cc_final: 0.9058 (p90) REVERT: g 58 GLU cc_start: 0.9409 (mm-30) cc_final: 0.9029 (mm-30) REVERT: g 63 ASN cc_start: 0.9487 (m-40) cc_final: 0.9210 (m-40) REVERT: g 83 PHE cc_start: 0.9310 (t80) cc_final: 0.9065 (t80) REVERT: g 87 GLU cc_start: 0.9431 (mm-30) cc_final: 0.9127 (mm-30) REVERT: g 101 ASN cc_start: 0.9286 (m-40) cc_final: 0.9013 (m-40) REVERT: g 138 PHE cc_start: 0.8533 (m-10) cc_final: 0.8307 (m-80) REVERT: g 151 ASP cc_start: 0.9541 (p0) cc_final: 0.9176 (t0) REVERT: g 172 MET cc_start: 0.9117 (tpp) cc_final: 0.8308 (tpp) REVERT: f 165 TYR cc_start: 0.9569 (m-80) cc_final: 0.9064 (m-80) REVERT: f 270 GLU cc_start: 0.9625 (mt-10) cc_final: 0.9229 (pt0) REVERT: e 24 TYR cc_start: 0.8718 (p90) cc_final: 0.8374 (p90) REVERT: e 59 GLU cc_start: 0.9480 (tp30) cc_final: 0.9066 (mm-30) REVERT: a 133 MET cc_start: 0.9555 (mmp) cc_final: 0.8841 (mmm) REVERT: a 139 LYS cc_start: 0.9570 (mttt) cc_final: 0.9165 (pttm) REVERT: a 162 TYR cc_start: 0.9385 (t80) cc_final: 0.9139 (t80) REVERT: a 166 LEU cc_start: 0.9622 (mt) cc_final: 0.9354 (mt) REVERT: a 179 PHE cc_start: 0.8743 (t80) cc_final: 0.8177 (t80) REVERT: a 183 MET cc_start: 0.8345 (mmt) cc_final: 0.7059 (mmm) REVERT: A 73 PHE cc_start: 0.9513 (m-80) cc_final: 0.8665 (m-80) REVERT: A 74 CYS cc_start: 0.8974 (p) cc_final: 0.8590 (p) REVERT: A 106 TYR cc_start: 0.8916 (t80) cc_final: 0.8422 (t80) REVERT: A 137 LEU cc_start: 0.8160 (mp) cc_final: 0.7182 (mt) REVERT: A 192 ASP cc_start: 0.8861 (p0) cc_final: 0.8636 (p0) REVERT: B 4 ARG cc_start: 0.7591 (mtp85) cc_final: 0.7064 (ptt90) REVERT: B 12 PHE cc_start: 0.7826 (m-80) cc_final: 0.7441 (m-10) REVERT: B 22 ASP cc_start: 0.9516 (m-30) cc_final: 0.9251 (m-30) REVERT: B 63 LYS cc_start: 0.9011 (mmtt) cc_final: 0.8762 (tptt) REVERT: B 78 MET cc_start: 0.8779 (mmp) cc_final: 0.8499 (mmp) REVERT: B 143 ASN cc_start: 0.9551 (t0) cc_final: 0.9305 (t0) REVERT: B 149 GLN cc_start: 0.8251 (tm-30) cc_final: 0.7982 (pp30) REVERT: B 157 PHE cc_start: 0.8951 (m-10) cc_final: 0.8607 (m-10) REVERT: B 178 ARG cc_start: 0.8863 (mmm160) cc_final: 0.8636 (mmm-85) REVERT: B 180 ASN cc_start: 0.8440 (p0) cc_final: 0.8233 (p0) REVERT: B 181 ASP cc_start: 0.9384 (m-30) cc_final: 0.9174 (p0) REVERT: B 185 LEU cc_start: 0.9512 (tp) cc_final: 0.9136 (tp) REVERT: B 216 ASP cc_start: 0.9280 (p0) cc_final: 0.9071 (p0) REVERT: B 248 GLU cc_start: 0.8580 (mp0) cc_final: 0.8365 (pm20) REVERT: C 5 ARG cc_start: 0.8988 (mtt180) cc_final: 0.8379 (ptm160) REVERT: C 27 GLU cc_start: 0.9591 (pt0) cc_final: 0.9202 (pt0) REVERT: C 96 GLN cc_start: 0.9164 (mm-40) cc_final: 0.8138 (mm110) REVERT: C 97 ASN cc_start: 0.9511 (m-40) cc_final: 0.9253 (m-40) REVERT: C 98 TYR cc_start: 0.8952 (t80) cc_final: 0.8529 (t80) REVERT: C 100 LYS cc_start: 0.9590 (mtpp) cc_final: 0.9330 (mtpt) REVERT: C 114 ARG cc_start: 0.9272 (tpp-160) cc_final: 0.8884 (tpp80) REVERT: C 149 TYR cc_start: 0.8043 (m-80) cc_final: 0.7831 (m-80) REVERT: C 184 MET cc_start: 0.6787 (mtt) cc_final: 0.6454 (mtt) REVERT: C 213 PHE cc_start: 0.8878 (t80) cc_final: 0.8120 (t80) REVERT: D 9 SER cc_start: 0.8933 (m) cc_final: 0.8040 (p) REVERT: D 16 HIS cc_start: 0.9524 (m90) cc_final: 0.9296 (m-70) REVERT: D 220 ASP cc_start: 0.8812 (t0) cc_final: 0.8553 (t70) REVERT: E 69 GLU cc_start: 0.8942 (tt0) cc_final: 0.8670 (tt0) REVERT: E 78 MET cc_start: 0.9034 (ptt) cc_final: 0.8731 (ptt) REVERT: E 81 LEU cc_start: 0.8997 (tp) cc_final: 0.8786 (tt) REVERT: E 88 MET cc_start: 0.9584 (mmp) cc_final: 0.9330 (mmm) REVERT: E 143 LEU cc_start: 0.9450 (mt) cc_final: 0.8955 (mt) REVERT: E 172 ILE cc_start: 0.9550 (pt) cc_final: 0.9206 (pt) REVERT: E 221 CYS cc_start: 0.8229 (t) cc_final: 0.7364 (p) REVERT: E 225 GLN cc_start: 0.9286 (pm20) cc_final: 0.9041 (pm20) REVERT: E 231 TYR cc_start: 0.8454 (m-80) cc_final: 0.7236 (m-80) REVERT: F 5 ASN cc_start: 0.8084 (m110) cc_final: 0.7833 (m110) REVERT: F 68 GLU cc_start: 0.9031 (pp20) cc_final: 0.8561 (pp20) REVERT: F 123 TYR cc_start: 0.9089 (t80) cc_final: 0.8623 (t80) REVERT: F 195 GLU cc_start: 0.8638 (tm-30) cc_final: 0.8372 (tm-30) REVERT: F 225 TYR cc_start: 0.9360 (m-80) cc_final: 0.8926 (m-80) REVERT: G 20 ARG cc_start: 0.9279 (mmm-85) cc_final: 0.9068 (ptm160) REVERT: G 72 ARG cc_start: 0.9095 (ptp-170) cc_final: 0.8305 (mpt-90) REVERT: G 76 CYS cc_start: 0.8973 (t) cc_final: 0.8601 (p) REVERT: G 86 ARG cc_start: 0.8717 (mmp-170) cc_final: 0.8140 (mmm160) REVERT: G 115 ARG cc_start: 0.9046 (mmp80) cc_final: 0.8394 (mmp80) REVERT: G 119 TYR cc_start: 0.8601 (m-10) cc_final: 0.8193 (m-10) REVERT: G 138 PHE cc_start: 0.9510 (p90) cc_final: 0.9185 (p90) REVERT: G 150 MET cc_start: 0.8677 (tmm) cc_final: 0.8364 (tmm) REVERT: G 151 LEU cc_start: 0.9691 (tp) cc_final: 0.9424 (tp) REVERT: G 152 GLU cc_start: 0.9513 (mm-30) cc_final: 0.8991 (mm-30) REVERT: G 195 GLN cc_start: 0.9525 (mm110) cc_final: 0.9278 (mm110) REVERT: G 242 PHE cc_start: 0.8861 (t80) cc_final: 0.8609 (t80) REVERT: c 81 MET cc_start: 0.9601 (mtm) cc_final: 0.9311 (mmt) REVERT: c 100 GLU cc_start: 0.9576 (mm-30) cc_final: 0.8971 (mm-30) REVERT: c 103 GLU cc_start: 0.9558 (mt-10) cc_final: 0.9180 (mt-10) REVERT: c 156 LYS cc_start: 0.9112 (ttmt) cc_final: 0.8743 (ttpt) REVERT: c 204 GLU cc_start: 0.9002 (mt-10) cc_final: 0.8728 (mm-30) REVERT: c 231 ASP cc_start: 0.9324 (m-30) cc_final: 0.8835 (m-30) REVERT: j 78 MET cc_start: 0.8004 (pmm) cc_final: 0.7716 (pmm) REVERT: j 118 MET cc_start: 0.9552 (mpp) cc_final: 0.9259 (mpp) REVERT: j 174 PHE cc_start: 0.8913 (t80) cc_final: 0.8633 (t80) REVERT: j 185 LEU cc_start: 0.9553 (mt) cc_final: 0.9326 (mt) REVERT: d 39 MET cc_start: 0.8996 (tpt) cc_final: 0.8788 (tpp) REVERT: d 46 LEU cc_start: 0.8357 (mt) cc_final: 0.8040 (mt) REVERT: d 89 ASN cc_start: 0.9202 (m-40) cc_final: 0.8921 (m-40) REVERT: d 96 GLN cc_start: 0.9659 (mm-40) cc_final: 0.9369 (mm-40) REVERT: d 97 ASN cc_start: 0.9157 (m-40) cc_final: 0.8907 (m110) REVERT: d 103 ASN cc_start: 0.9798 (t0) cc_final: 0.9532 (t0) REVERT: d 117 ASP cc_start: 0.8725 (m-30) cc_final: 0.8414 (m-30) REVERT: n 169 LYS cc_start: 0.9506 (mmpt) cc_final: 0.9258 (mmmt) REVERT: m 66 LYS cc_start: 0.9489 (mmpt) cc_final: 0.8853 (mmmm) REVERT: m 78 MET cc_start: 0.8304 (ptp) cc_final: 0.7884 (ptp) REVERT: m 134 MET cc_start: 0.8539 (mtp) cc_final: 0.7783 (ttp) REVERT: m 219 LEU cc_start: 0.9272 (tp) cc_final: 0.9057 (tp) REVERT: l 2 PHE cc_start: 0.8221 (p90) cc_final: 0.7964 (p90) REVERT: l 177 ASP cc_start: 0.9346 (m-30) cc_final: 0.9096 (p0) REVERT: k 40 ILE cc_start: 0.9583 (mt) cc_final: 0.9362 (mm) REVERT: k 124 THR cc_start: 0.9276 (p) cc_final: 0.8945 (p) REVERT: k 149 TYR cc_start: 0.9253 (m-80) cc_final: 0.8873 (m-80) REVERT: k 178 LYS cc_start: 0.9719 (mttt) cc_final: 0.9474 (ptmt) REVERT: H 198 MET cc_start: 0.6756 (mmp) cc_final: 0.6254 (mmp) REVERT: H 352 MET cc_start: 0.8944 (ptt) cc_final: 0.8159 (ptm) REVERT: H 413 ASN cc_start: 0.8798 (p0) cc_final: 0.8574 (t0) REVERT: H 441 LYS cc_start: 0.9199 (tptp) cc_final: 0.8981 (tppt) REVERT: I 154 MET cc_start: 0.8819 (mmp) cc_final: 0.7864 (tpt) REVERT: I 173 MET cc_start: 0.6392 (mtp) cc_final: 0.5251 (mpp) REVERT: I 211 MET cc_start: 0.6581 (mmt) cc_final: 0.6261 (mmt) REVERT: I 222 TYR cc_start: 0.8907 (m-80) cc_final: 0.8626 (m-80) REVERT: J 103 ASN cc_start: 0.9443 (m-40) cc_final: 0.9203 (p0) REVERT: J 121 MET cc_start: 0.8501 (ppp) cc_final: 0.8195 (ppp) REVERT: J 149 MET cc_start: 0.8387 (mtm) cc_final: 0.8179 (mtm) REVERT: J 188 TYR cc_start: 0.7746 (m-80) cc_final: 0.7480 (m-80) REVERT: J 222 TYR cc_start: 0.8048 (m-80) cc_final: 0.7618 (m-80) REVERT: J 246 PHE cc_start: 0.9088 (t80) cc_final: 0.8520 (t80) REVERT: J 367 MET cc_start: 0.7141 (ppp) cc_final: 0.6852 (ppp) REVERT: K 84 GLU cc_start: 0.9207 (mt-10) cc_final: 0.8944 (mt-10) REVERT: K 135 MET cc_start: 0.7814 (tpt) cc_final: 0.7546 (tpt) REVERT: K 194 GLN cc_start: 0.8632 (mm110) cc_final: 0.8382 (mp10) REVERT: K 221 MET cc_start: 0.5028 (pmm) cc_final: 0.3372 (pmm) REVERT: K 360 MET cc_start: 0.7855 (ptp) cc_final: 0.7593 (ptm) REVERT: L 188 GLU cc_start: 0.8638 (mm-30) cc_final: 0.8069 (pm20) REVERT: L 261 ARG cc_start: 0.8930 (mtm110) cc_final: 0.8518 (mmt180) REVERT: L 265 GLU cc_start: 0.8652 (mm-30) cc_final: 0.7697 (tt0) REVERT: L 325 MET cc_start: 0.9224 (mmm) cc_final: 0.8713 (mpp) REVERT: M 131 MET cc_start: 0.5928 (mtp) cc_final: 0.5030 (mtp) REVERT: M 400 MET cc_start: 0.8777 (ttm) cc_final: 0.8299 (tpp) REVERT: N 23 TYR cc_start: 0.9013 (m-80) cc_final: 0.8667 (m-80) REVERT: N 339 MET cc_start: 0.8845 (ptp) cc_final: 0.8556 (mpp) REVERT: N 555 ILE cc_start: 0.9737 (mt) cc_final: 0.9460 (tp) REVERT: O 16 MET cc_start: 0.0246 (mmm) cc_final: -0.0399 (mtt) REVERT: O 234 LEU cc_start: 0.8245 (tt) cc_final: 0.7950 (mt) REVERT: O 307 MET cc_start: 0.8369 (tmm) cc_final: 0.8074 (tmm) REVERT: P 101 MET cc_start: 0.8900 (mmp) cc_final: 0.8496 (mmm) REVERT: P 291 LYS cc_start: 0.9451 (tttp) cc_final: 0.9243 (tppt) REVERT: Q 1 MET cc_start: 0.7497 (ttt) cc_final: 0.6058 (tmm) REVERT: Q 151 TYR cc_start: 0.9376 (p90) cc_final: 0.8960 (p90) REVERT: Q 380 MET cc_start: 0.8846 (pmm) cc_final: 0.8603 (pmm) REVERT: R 353 MET cc_start: 0.9179 (ptp) cc_final: 0.8918 (ptp) REVERT: S 422 MET cc_start: 0.9039 (tmm) cc_final: 0.8784 (tmm) REVERT: S 467 PHE cc_start: 0.8335 (t80) cc_final: 0.8047 (t80) REVERT: T 1 MET cc_start: 0.4841 (mpp) cc_final: 0.2638 (ppp) REVERT: T 79 GLU cc_start: 0.9759 (mt-10) cc_final: 0.9525 (tm-30) REVERT: T 117 ASN cc_start: 0.9439 (t0) cc_final: 0.9132 (m-40) REVERT: T 256 LYS cc_start: 0.7764 (tttt) cc_final: 0.7411 (mmmt) REVERT: U 47 ARG cc_start: 0.8259 (mtm-85) cc_final: 0.7733 (mtm-85) REVERT: U 119 LEU cc_start: 0.9501 (mm) cc_final: 0.9264 (mp) REVERT: U 172 GLU cc_start: 0.9249 (pt0) cc_final: 0.8983 (pp20) REVERT: V 45 VAL cc_start: 0.8610 (t) cc_final: 0.8324 (t) REVERT: V 69 PHE cc_start: 0.9140 (t80) cc_final: 0.8824 (t80) REVERT: V 94 MET cc_start: 0.9040 (mtm) cc_final: 0.8673 (mtm) REVERT: V 124 ASN cc_start: 0.9322 (m-40) cc_final: 0.8974 (p0) REVERT: V 145 GLN cc_start: 0.9442 (tt0) cc_final: 0.8852 (tt0) REVERT: V 212 MET cc_start: 0.8338 (ptp) cc_final: 0.7860 (ptp) REVERT: V 214 MET cc_start: 0.8905 (mtt) cc_final: 0.8386 (mmt) REVERT: W 183 GLU cc_start: 0.8434 (tp30) cc_final: 0.7423 (tm-30) REVERT: Z 249 MET cc_start: -0.6097 (mmm) cc_final: -0.6336 (mmt) REVERT: Z 428 TRP cc_start: 0.3449 (m-10) cc_final: 0.3058 (m-90) REVERT: Z 525 MET cc_start: 0.5319 (mmp) cc_final: 0.5085 (tpt) REVERT: Z 862 MET cc_start: 0.6368 (tpt) cc_final: 0.5199 (tpt) outliers start: 2 outliers final: 1 residues processed: 1651 average time/residue: 0.7943 time to fit residues: 2244.5647 Evaluate side-chains 1257 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1256 time to evaluate : 7.595 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1322 random chunks: chunk 1159 optimal weight: 6.9990 chunk 1220 optimal weight: 0.2980 chunk 1113 optimal weight: 3.9990 chunk 1187 optimal weight: 7.9990 chunk 714 optimal weight: 5.9990 chunk 517 optimal weight: 5.9990 chunk 932 optimal weight: 3.9990 chunk 364 optimal weight: 6.9990 chunk 1072 optimal weight: 10.0000 chunk 1123 optimal weight: 6.9990 chunk 1183 optimal weight: 10.0000 overall best weight: 4.0588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 81 HIS ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 111 ASN ** 6 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 115 HIS ** i 143 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 128 GLN f 141 HIS ** f 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 111 ASN ** a 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 241 GLN ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 79 ASN n 94 GLN ** m 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 183 HIS ** H 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 250 GLN M 310 ASN ** M 412 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 308 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 360 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 230 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 386 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 178 HIS Q 213 GLN ** Q 425 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 118 GLN ** R 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 406 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 321 GLN ** S 334 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 469 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 83 ASN ** T 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 71 ASN ** U 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 173 HIS ** U 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 132 HIS Z 151 HIS Z 214 HIS ** Z 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 435 GLN Z 475 GLN Z 502 ASN Z 852 GLN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8263 moved from start: 0.9436 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.162 107053 Z= 0.296 Angle : 0.696 12.056 144632 Z= 0.364 Chirality : 0.045 0.286 16447 Planarity : 0.005 0.116 18629 Dihedral : 5.110 69.584 14502 Min Nonbonded Distance : 1.992 Molprobity Statistics. All-atom Clashscore : 28.07 Ramachandran Plot: Outliers : 0.22 % Allowed : 6.36 % Favored : 93.42 % Rotamer: Outliers : 0.02 % Allowed : 0.71 % Favored : 99.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.24 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.15 (0.07), residues: 13276 helix: -0.14 (0.07), residues: 5745 sheet: -0.56 (0.11), residues: 1930 loop : -1.40 (0.08), residues: 5601 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.060 0.003 TRP T 161 HIS 0.019 0.002 HIS Q 178 PHE 0.037 0.002 PHE j 142 TYR 0.036 0.002 TYR M 433 ARG 0.026 0.001 ARG b 38 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1599 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1597 time to evaluate : 7.762 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 44 TYR cc_start: 0.6573 (m-80) cc_final: 0.5649 (m-80) REVERT: 1 83 GLU cc_start: 0.9408 (tm-30) cc_final: 0.9143 (tm-30) REVERT: 1 104 LEU cc_start: 0.9495 (mm) cc_final: 0.9090 (tp) REVERT: 1 163 GLU cc_start: 0.8964 (mm-30) cc_final: 0.8346 (pm20) REVERT: 2 51 GLN cc_start: 0.9375 (tm-30) cc_final: 0.9052 (tm-30) REVERT: 2 86 GLN cc_start: 0.9147 (mm-40) cc_final: 0.8939 (mm-40) REVERT: 2 143 HIS cc_start: 0.8588 (m-70) cc_final: 0.8168 (m-70) REVERT: 2 182 LYS cc_start: 0.9507 (tptp) cc_final: 0.9262 (tppp) REVERT: 2 186 ASP cc_start: 0.9504 (m-30) cc_final: 0.9236 (m-30) REVERT: 2 225 ARG cc_start: 0.8942 (mmp-170) cc_final: 0.8716 (mmp-170) REVERT: 3 3 ASP cc_start: 0.9359 (t0) cc_final: 0.9137 (t0) REVERT: 3 15 MET cc_start: 0.7363 (mpp) cc_final: 0.6925 (mpp) REVERT: 3 32 GLN cc_start: 0.9264 (mp10) cc_final: 0.8756 (mp10) REVERT: 3 38 ASN cc_start: 0.8548 (p0) cc_final: 0.8289 (p0) REVERT: 3 68 ARG cc_start: 0.9041 (ttp-170) cc_final: 0.8738 (ptt180) REVERT: 3 202 MET cc_start: 0.8315 (ppp) cc_final: 0.8048 (ppp) REVERT: 4 43 LEU cc_start: 0.9345 (tp) cc_final: 0.9052 (tp) REVERT: 4 49 GLU cc_start: 0.8647 (tp30) cc_final: 0.8446 (tp30) REVERT: 4 58 GLU cc_start: 0.9482 (tt0) cc_final: 0.8526 (tm-30) REVERT: 4 59 TYR cc_start: 0.9578 (t80) cc_final: 0.8946 (t80) REVERT: 4 122 LEU cc_start: 0.9359 (mt) cc_final: 0.9136 (mt) REVERT: 4 141 PHE cc_start: 0.8358 (t80) cc_final: 0.8104 (t80) REVERT: 4 169 GLU cc_start: 0.9343 (pm20) cc_final: 0.9062 (mm-30) REVERT: 4 174 MET cc_start: 0.9029 (mmm) cc_final: 0.8537 (mtm) REVERT: 5 104 GLN cc_start: 0.8805 (mm-40) cc_final: 0.8594 (mm-40) REVERT: 5 110 ILE cc_start: 0.9268 (mp) cc_final: 0.8974 (tp) REVERT: 5 120 MET cc_start: 0.9289 (ttt) cc_final: 0.9046 (mmm) REVERT: 5 129 PHE cc_start: 0.9645 (t80) cc_final: 0.9203 (t80) REVERT: 5 144 ARG cc_start: 0.9361 (ptp90) cc_final: 0.9133 (ptp90) REVERT: 5 160 ASN cc_start: 0.9003 (m-40) cc_final: 0.8686 (m110) REVERT: 5 179 TYR cc_start: 0.8230 (t80) cc_final: 0.7750 (t80) REVERT: 6 65 CYS cc_start: 0.8515 (m) cc_final: 0.8305 (m) REVERT: 6 71 MET cc_start: 0.9804 (ttm) cc_final: 0.9303 (ttp) REVERT: 6 93 TRP cc_start: 0.9293 (m100) cc_final: 0.8834 (m100) REVERT: 6 113 GLN cc_start: 0.9320 (tm-30) cc_final: 0.8807 (tm-30) REVERT: 6 233 LYS cc_start: 0.9449 (tttt) cc_final: 0.9171 (tmtt) REVERT: 7 97 GLU cc_start: 0.9063 (tt0) cc_final: 0.8765 (tp30) REVERT: 7 124 TYR cc_start: 0.9063 (m-80) cc_final: 0.8758 (m-80) REVERT: 7 127 GLU cc_start: 0.9343 (mp0) cc_final: 0.9064 (mp0) REVERT: 7 133 MET cc_start: 0.9174 (tpt) cc_final: 0.8940 (tpt) REVERT: 7 179 PHE cc_start: 0.8106 (t80) cc_final: 0.7699 (t80) REVERT: 7 208 GLU cc_start: 0.9023 (tp30) cc_final: 0.8701 (tp30) REVERT: b 59 LYS cc_start: 0.9149 (tttt) cc_final: 0.8256 (tttm) REVERT: b 76 ASP cc_start: 0.9301 (t0) cc_final: 0.8998 (t0) REVERT: b 123 ASP cc_start: 0.8674 (m-30) cc_final: 0.8393 (p0) REVERT: b 157 CYS cc_start: 0.8313 (p) cc_final: 0.8056 (p) REVERT: b 165 MET cc_start: 0.7921 (mtp) cc_final: 0.7521 (mtm) REVERT: i 39 ASN cc_start: 0.9024 (t0) cc_final: 0.8789 (t0) REVERT: h 13 VAL cc_start: 0.9859 (t) cc_final: 0.9575 (p) REVERT: h 15 MET cc_start: 0.9080 (tpt) cc_final: 0.8798 (tpt) REVERT: h 38 ASN cc_start: 0.9175 (m-40) cc_final: 0.8860 (p0) REVERT: h 41 GLU cc_start: 0.9139 (pp20) cc_final: 0.8818 (pp20) REVERT: h 70 LYS cc_start: 0.9758 (mmtp) cc_final: 0.9327 (mmtm) REVERT: h 129 CYS cc_start: 0.9489 (t) cc_final: 0.8480 (t) REVERT: h 131 ASP cc_start: 0.8196 (m-30) cc_final: 0.7950 (m-30) REVERT: h 146 LEU cc_start: 0.9400 (mt) cc_final: 0.9182 (mt) REVERT: h 161 GLU cc_start: 0.9593 (mm-30) cc_final: 0.8992 (pp20) REVERT: h 172 LEU cc_start: 0.9416 (tp) cc_final: 0.9189 (tp) REVERT: g 36 ARG cc_start: 0.9132 (mmt-90) cc_final: 0.8919 (mpt180) REVERT: g 44 MET cc_start: 0.9309 (tmm) cc_final: 0.9001 (tmm) REVERT: g 46 PHE cc_start: 0.9456 (p90) cc_final: 0.9145 (p90) REVERT: g 58 GLU cc_start: 0.9405 (mm-30) cc_final: 0.9048 (mm-30) REVERT: g 63 ASN cc_start: 0.9456 (m-40) cc_final: 0.9173 (m-40) REVERT: g 87 GLU cc_start: 0.9431 (mm-30) cc_final: 0.9137 (mm-30) REVERT: g 101 ASN cc_start: 0.9311 (m-40) cc_final: 0.9025 (m110) REVERT: g 138 PHE cc_start: 0.8577 (m-10) cc_final: 0.8335 (m-80) REVERT: g 152 MET cc_start: 0.8978 (mmm) cc_final: 0.8627 (mmp) REVERT: f 128 GLN cc_start: 0.9264 (tt0) cc_final: 0.8925 (tt0) REVERT: f 139 ARG cc_start: 0.9728 (tpt170) cc_final: 0.9386 (tpt-90) REVERT: f 270 GLU cc_start: 0.9665 (mt-10) cc_final: 0.9285 (pt0) REVERT: e 24 TYR cc_start: 0.8773 (p90) cc_final: 0.8442 (p90) REVERT: e 59 GLU cc_start: 0.9500 (tp30) cc_final: 0.9018 (mm-30) REVERT: a 133 MET cc_start: 0.9560 (mmp) cc_final: 0.8841 (mmm) REVERT: a 139 LYS cc_start: 0.9601 (mttt) cc_final: 0.9266 (pttm) REVERT: a 162 TYR cc_start: 0.9394 (t80) cc_final: 0.9030 (t80) REVERT: a 166 LEU cc_start: 0.9579 (mt) cc_final: 0.9307 (mt) REVERT: a 179 PHE cc_start: 0.8662 (t80) cc_final: 0.8048 (t80) REVERT: a 183 MET cc_start: 0.8522 (mmt) cc_final: 0.7114 (mmm) REVERT: A 73 PHE cc_start: 0.9512 (m-80) cc_final: 0.8656 (m-80) REVERT: A 74 CYS cc_start: 0.8990 (p) cc_final: 0.8623 (p) REVERT: A 137 LEU cc_start: 0.8021 (mp) cc_final: 0.7281 (mt) REVERT: B 4 ARG cc_start: 0.7853 (mtp85) cc_final: 0.7043 (ptt90) REVERT: B 12 PHE cc_start: 0.7911 (m-80) cc_final: 0.7507 (m-10) REVERT: B 22 ASP cc_start: 0.9536 (m-30) cc_final: 0.9262 (m-30) REVERT: B 63 LYS cc_start: 0.8983 (mmtt) cc_final: 0.8638 (mmtt) REVERT: B 157 PHE cc_start: 0.9010 (m-10) cc_final: 0.8660 (m-10) REVERT: B 180 ASN cc_start: 0.8565 (p0) cc_final: 0.8356 (p0) REVERT: B 185 LEU cc_start: 0.9613 (tp) cc_final: 0.9354 (tp) REVERT: C 5 ARG cc_start: 0.9075 (mtt180) cc_final: 0.8509 (ptm-80) REVERT: C 27 GLU cc_start: 0.9586 (pt0) cc_final: 0.9215 (pt0) REVERT: C 98 TYR cc_start: 0.8827 (t80) cc_final: 0.8467 (t80) REVERT: C 114 ARG cc_start: 0.9272 (tpp-160) cc_final: 0.9020 (tpp80) REVERT: C 149 TYR cc_start: 0.8165 (m-80) cc_final: 0.7890 (m-80) REVERT: C 184 MET cc_start: 0.7131 (mtt) cc_final: 0.6706 (mtt) REVERT: C 213 PHE cc_start: 0.8936 (t80) cc_final: 0.8212 (t80) REVERT: D 9 SER cc_start: 0.8532 (m) cc_final: 0.7928 (p) REVERT: D 16 HIS cc_start: 0.9554 (m90) cc_final: 0.9297 (m90) REVERT: D 81 ASP cc_start: 0.8927 (m-30) cc_final: 0.8637 (m-30) REVERT: D 220 ASP cc_start: 0.8787 (t0) cc_final: 0.8552 (t70) REVERT: E 69 GLU cc_start: 0.8896 (tt0) cc_final: 0.8619 (tt0) REVERT: E 78 MET cc_start: 0.9028 (ptt) cc_final: 0.8717 (ptt) REVERT: E 81 LEU cc_start: 0.9038 (tp) cc_final: 0.8646 (tt) REVERT: E 88 MET cc_start: 0.9556 (mmp) cc_final: 0.9329 (mmm) REVERT: E 143 LEU cc_start: 0.9447 (mt) cc_final: 0.8971 (mt) REVERT: E 172 ILE cc_start: 0.9614 (pt) cc_final: 0.9259 (pt) REVERT: E 221 CYS cc_start: 0.8239 (t) cc_final: 0.7512 (p) REVERT: E 231 TYR cc_start: 0.8508 (m-80) cc_final: 0.7580 (m-80) REVERT: F 99 PHE cc_start: 0.9544 (m-10) cc_final: 0.9326 (m-80) REVERT: F 123 TYR cc_start: 0.9174 (t80) cc_final: 0.8669 (t80) REVERT: F 225 TYR cc_start: 0.9348 (m-80) cc_final: 0.8913 (m-80) REVERT: G 20 ARG cc_start: 0.9315 (mmm-85) cc_final: 0.9098 (ptm160) REVERT: G 76 CYS cc_start: 0.9083 (t) cc_final: 0.8725 (p) REVERT: G 86 ARG cc_start: 0.8846 (mmp-170) cc_final: 0.8245 (mmm160) REVERT: G 115 ARG cc_start: 0.9224 (mmp80) cc_final: 0.8536 (mmp80) REVERT: G 119 TYR cc_start: 0.8656 (m-10) cc_final: 0.8235 (m-10) REVERT: G 138 PHE cc_start: 0.9501 (p90) cc_final: 0.9277 (p90) REVERT: G 150 MET cc_start: 0.8774 (tmm) cc_final: 0.8516 (tmm) REVERT: G 151 LEU cc_start: 0.9712 (tp) cc_final: 0.9462 (tp) REVERT: G 152 GLU cc_start: 0.9551 (mm-30) cc_final: 0.9006 (mm-30) REVERT: G 195 GLN cc_start: 0.9529 (mm110) cc_final: 0.9319 (mm110) REVERT: G 242 PHE cc_start: 0.8868 (t80) cc_final: 0.8505 (t80) REVERT: c 81 MET cc_start: 0.9496 (mtm) cc_final: 0.9284 (mmt) REVERT: c 100 GLU cc_start: 0.9529 (mm-30) cc_final: 0.8979 (mm-30) REVERT: c 103 GLU cc_start: 0.9497 (mt-10) cc_final: 0.9004 (mt-10) REVERT: c 156 LYS cc_start: 0.9131 (ttmt) cc_final: 0.8900 (ttmt) REVERT: c 231 ASP cc_start: 0.9286 (m-30) cc_final: 0.9056 (m-30) REVERT: j 78 MET cc_start: 0.8054 (pmm) cc_final: 0.7659 (pmm) REVERT: j 118 MET cc_start: 0.9498 (mpp) cc_final: 0.9196 (mpp) REVERT: j 174 PHE cc_start: 0.9011 (t80) cc_final: 0.8651 (t80) REVERT: j 185 LEU cc_start: 0.9542 (mt) cc_final: 0.9312 (mt) REVERT: d 89 ASN cc_start: 0.9214 (m-40) cc_final: 0.8958 (m-40) REVERT: d 96 GLN cc_start: 0.9673 (mm-40) cc_final: 0.9357 (mm-40) REVERT: d 97 ASN cc_start: 0.9214 (m-40) cc_final: 0.8970 (m110) REVERT: d 103 ASN cc_start: 0.9792 (t0) cc_final: 0.9511 (t0) REVERT: d 104 GLU cc_start: 0.9258 (tm-30) cc_final: 0.8887 (tm-30) REVERT: d 117 ASP cc_start: 0.8733 (m-30) cc_final: 0.8445 (m-30) REVERT: n 21 GLU cc_start: 0.9399 (mp0) cc_final: 0.9158 (pm20) REVERT: n 169 LYS cc_start: 0.9434 (mmpt) cc_final: 0.9166 (mmmt) REVERT: m 66 LYS cc_start: 0.9512 (mmpt) cc_final: 0.8967 (mmmm) REVERT: m 78 MET cc_start: 0.8323 (ptp) cc_final: 0.7919 (ptp) REVERT: m 101 LEU cc_start: 0.9548 (tp) cc_final: 0.9320 (tp) REVERT: m 134 MET cc_start: 0.8576 (mtp) cc_final: 0.7721 (ttp) REVERT: m 219 LEU cc_start: 0.9402 (tp) cc_final: 0.9067 (tp) REVERT: l 2 PHE cc_start: 0.8331 (p90) cc_final: 0.8086 (p90) REVERT: l 177 ASP cc_start: 0.9348 (m-30) cc_final: 0.9120 (p0) REVERT: k 40 ILE cc_start: 0.9602 (mt) cc_final: 0.9391 (mm) REVERT: k 149 TYR cc_start: 0.9258 (m-80) cc_final: 0.8915 (m-80) REVERT: H 198 MET cc_start: 0.6743 (mmp) cc_final: 0.6480 (mmt) REVERT: H 352 MET cc_start: 0.8958 (ptt) cc_final: 0.8208 (ptt) REVERT: H 413 ASN cc_start: 0.8784 (p0) cc_final: 0.8498 (t0) REVERT: I 173 MET cc_start: 0.6477 (mtp) cc_final: 0.5403 (mpp) REVERT: I 222 TYR cc_start: 0.8884 (m-80) cc_final: 0.8642 (m-80) REVERT: I 369 MET cc_start: -0.0024 (mpp) cc_final: -0.0501 (mpp) REVERT: J 103 ASN cc_start: 0.9450 (m-40) cc_final: 0.9180 (p0) REVERT: J 121 MET cc_start: 0.8537 (ppp) cc_final: 0.8237 (ppp) REVERT: J 222 TYR cc_start: 0.8050 (m-80) cc_final: 0.7811 (m-80) REVERT: J 236 MET cc_start: 0.7285 (ppp) cc_final: 0.6587 (ttm) REVERT: J 246 PHE cc_start: 0.9108 (t80) cc_final: 0.8499 (t80) REVERT: J 367 MET cc_start: 0.7420 (ppp) cc_final: 0.7148 (ppp) REVERT: K 71 GLU cc_start: 0.9476 (tm-30) cc_final: 0.9112 (tm-30) REVERT: K 135 MET cc_start: 0.7791 (tpt) cc_final: 0.7520 (tpt) REVERT: K 194 GLN cc_start: 0.8611 (mm110) cc_final: 0.8344 (mp10) REVERT: K 221 MET cc_start: 0.5140 (pmm) cc_final: 0.3376 (pmm) REVERT: K 222 LEU cc_start: 0.9391 (tp) cc_final: 0.9181 (tp) REVERT: K 360 MET cc_start: 0.7995 (ptp) cc_final: 0.7704 (ptp) REVERT: L 188 GLU cc_start: 0.8696 (mm-30) cc_final: 0.8133 (pm20) REVERT: L 261 ARG cc_start: 0.8930 (mtm110) cc_final: 0.8587 (mmt180) REVERT: L 265 GLU cc_start: 0.8587 (mm-30) cc_final: 0.7709 (tt0) REVERT: L 325 MET cc_start: 0.9253 (mmm) cc_final: 0.8780 (mpp) REVERT: L 416 MET cc_start: 0.4840 (tpt) cc_final: 0.4448 (tpp) REVERT: M 124 ARG cc_start: 0.8895 (tmt170) cc_final: 0.8502 (tmt170) REVERT: M 131 MET cc_start: 0.6022 (mtp) cc_final: 0.5056 (mtp) REVERT: M 201 MET cc_start: 0.5071 (mtp) cc_final: 0.4496 (mmm) REVERT: M 290 ARG cc_start: 0.6688 (ptt-90) cc_final: 0.6376 (ptt-90) REVERT: M 400 MET cc_start: 0.8782 (ttm) cc_final: 0.8262 (tpp) REVERT: N 19 SER cc_start: 0.9403 (m) cc_final: 0.9191 (p) REVERT: N 23 TYR cc_start: 0.9105 (m-80) cc_final: 0.8775 (m-80) REVERT: N 555 ILE cc_start: 0.9762 (mt) cc_final: 0.9471 (tp) REVERT: O 307 MET cc_start: 0.8463 (tmm) cc_final: 0.7939 (tmm) REVERT: P 101 MET cc_start: 0.8909 (mmp) cc_final: 0.8490 (mmm) REVERT: P 208 PHE cc_start: 0.8946 (m-10) cc_final: 0.8717 (m-80) REVERT: Q 151 TYR cc_start: 0.9407 (p90) cc_final: 0.8971 (p90) REVERT: Q 380 MET cc_start: 0.8924 (pmm) cc_final: 0.8400 (pmm) REVERT: Q 385 ILE cc_start: 0.9254 (mt) cc_final: 0.9011 (mt) REVERT: Q 429 LYS cc_start: 0.8724 (mttt) cc_final: 0.8432 (mttp) REVERT: R 24 TYR cc_start: 0.8396 (t80) cc_final: 0.8167 (t80) REVERT: S 422 MET cc_start: 0.9121 (tmm) cc_final: 0.8862 (tmm) REVERT: S 467 PHE cc_start: 0.8332 (t80) cc_final: 0.7840 (t80) REVERT: T 1 MET cc_start: 0.4698 (mpp) cc_final: 0.2422 (ppp) REVERT: T 79 GLU cc_start: 0.9750 (mt-10) cc_final: 0.9546 (tm-30) REVERT: T 117 ASN cc_start: 0.9397 (t0) cc_final: 0.9160 (m-40) REVERT: T 175 ASP cc_start: 0.8511 (p0) cc_final: 0.8101 (p0) REVERT: T 256 LYS cc_start: 0.7866 (tttt) cc_final: 0.7528 (mmmt) REVERT: U 172 GLU cc_start: 0.9263 (pt0) cc_final: 0.8994 (pp20) REVERT: U 283 ARG cc_start: 0.9508 (mmt-90) cc_final: 0.9088 (mmm-85) REVERT: V 53 MET cc_start: 0.9414 (mpp) cc_final: 0.9180 (mpp) REVERT: V 69 PHE cc_start: 0.9076 (t80) cc_final: 0.8590 (t80) REVERT: V 94 MET cc_start: 0.8682 (mtm) cc_final: 0.8042 (mtm) REVERT: V 212 MET cc_start: 0.8477 (ptp) cc_final: 0.7877 (ptp) REVERT: V 214 MET cc_start: 0.8936 (mtt) cc_final: 0.8487 (mmt) REVERT: V 290 ASN cc_start: 0.9404 (m110) cc_final: 0.9096 (m110) REVERT: W 14 GLU cc_start: 0.6937 (tt0) cc_final: 0.6704 (pp20) REVERT: W 183 GLU cc_start: 0.8481 (tp30) cc_final: 0.7474 (tm-30) REVERT: Z 249 MET cc_start: -0.5928 (mmm) cc_final: -0.6158 (mmt) REVERT: Z 428 TRP cc_start: 0.3587 (m-10) cc_final: 0.3106 (m-90) REVERT: Z 525 MET cc_start: 0.5628 (mmp) cc_final: 0.5346 (tpt) REVERT: Z 862 MET cc_start: 0.6688 (tpt) cc_final: 0.5643 (tpt) outliers start: 2 outliers final: 1 residues processed: 1598 average time/residue: 0.8025 time to fit residues: 2198.2737 Evaluate side-chains 1228 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1227 time to evaluate : 7.665 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1322 random chunks: chunk 779 optimal weight: 9.9990 chunk 1255 optimal weight: 10.0000 chunk 766 optimal weight: 7.9990 chunk 595 optimal weight: 6.9990 chunk 872 optimal weight: 20.0000 chunk 1317 optimal weight: 0.0270 chunk 1212 optimal weight: 5.9990 chunk 1048 optimal weight: 2.9990 chunk 108 optimal weight: 4.9990 chunk 810 optimal weight: 10.0000 chunk 643 optimal weight: 9.9990 overall best weight: 4.2046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 115 HIS 2 143 HIS ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 98 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 59 ASN ** 7 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 112 ASN ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 283 ASN ** a 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 110 HIS ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 180 GLN ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 182 HIS ** H 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 250 GLN ** M 412 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 360 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 738 GLN ** O 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 289 GLN ** O 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 195 GLN ** P 230 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 386 GLN ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 19 GLN Q 252 HIS ** Q 425 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 406 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 334 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 469 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 48 ASN ** T 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 71 ASN ** U 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 279 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 852 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8275 moved from start: 0.9800 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.186 107053 Z= 0.300 Angle : 0.704 14.111 144632 Z= 0.368 Chirality : 0.045 0.325 16447 Planarity : 0.005 0.091 18629 Dihedral : 5.239 75.340 14502 Min Nonbonded Distance : 2.016 Molprobity Statistics. All-atom Clashscore : 28.57 Ramachandran Plot: Outliers : 0.22 % Allowed : 6.36 % Favored : 93.42 % Rotamer: Outliers : 0.03 % Allowed : 0.32 % Favored : 99.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.24 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.26 (0.07), residues: 13276 helix: -0.22 (0.07), residues: 5766 sheet: -0.62 (0.12), residues: 1918 loop : -1.48 (0.08), residues: 5592 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.068 0.003 TRP H 404 HIS 0.019 0.002 HIS k 123 PHE 0.032 0.002 PHE a 126 TYR 0.031 0.002 TYR k 119 ARG 0.019 0.001 ARG H 390 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26552 Ramachandran restraints generated. 13276 Oldfield, 0 Emsley, 13276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1543 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1540 time to evaluate : 7.674 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 44 TYR cc_start: 0.6795 (m-80) cc_final: 0.5980 (m-80) REVERT: 1 83 GLU cc_start: 0.9425 (tm-30) cc_final: 0.9159 (tm-30) REVERT: 1 104 LEU cc_start: 0.9487 (mm) cc_final: 0.9098 (tp) REVERT: 1 163 GLU cc_start: 0.8837 (mm-30) cc_final: 0.8295 (pm20) REVERT: 1 207 PHE cc_start: 0.8930 (m-80) cc_final: 0.8655 (m-80) REVERT: 2 51 GLN cc_start: 0.9405 (tm-30) cc_final: 0.9122 (tm-30) REVERT: 2 126 TYR cc_start: 0.9405 (m-80) cc_final: 0.9093 (m-10) REVERT: 2 143 HIS cc_start: 0.8308 (m90) cc_final: 0.7903 (m-70) REVERT: 2 154 LEU cc_start: 0.9201 (mt) cc_final: 0.8939 (mt) REVERT: 2 161 LEU cc_start: 0.8068 (mm) cc_final: 0.7780 (mm) REVERT: 2 182 LYS cc_start: 0.9485 (tptp) cc_final: 0.9248 (tppp) REVERT: 2 186 ASP cc_start: 0.9481 (m-30) cc_final: 0.9219 (m-30) REVERT: 3 3 ASP cc_start: 0.9331 (t0) cc_final: 0.9109 (t0) REVERT: 3 15 MET cc_start: 0.7213 (mpp) cc_final: 0.6763 (mpp) REVERT: 3 32 GLN cc_start: 0.9136 (mp10) cc_final: 0.8684 (mp10) REVERT: 3 38 ASN cc_start: 0.8566 (p0) cc_final: 0.8306 (p0) REVERT: 3 69 TYR cc_start: 0.9638 (t80) cc_final: 0.9396 (t80) REVERT: 3 144 ASP cc_start: 0.9686 (m-30) cc_final: 0.9216 (t0) REVERT: 3 188 TYR cc_start: 0.9443 (m-10) cc_final: 0.9027 (m-10) REVERT: 3 202 MET cc_start: 0.8399 (ppp) cc_final: 0.7922 (ppp) REVERT: 4 43 LEU cc_start: 0.9343 (tp) cc_final: 0.9058 (tp) REVERT: 4 56 PHE cc_start: 0.9453 (t80) cc_final: 0.9047 (t80) REVERT: 4 58 GLU cc_start: 0.9503 (tt0) cc_final: 0.8548 (tm-30) REVERT: 4 59 TYR cc_start: 0.9557 (t80) cc_final: 0.8951 (t80) REVERT: 4 87 GLU cc_start: 0.9448 (tm-30) cc_final: 0.9170 (tm-30) REVERT: 4 122 LEU cc_start: 0.9414 (mt) cc_final: 0.9203 (mt) REVERT: 4 141 PHE cc_start: 0.8466 (t80) cc_final: 0.8169 (t80) REVERT: 4 174 MET cc_start: 0.9018 (mmm) cc_final: 0.8646 (mtm) REVERT: 5 99 ASN cc_start: 0.9045 (t0) cc_final: 0.8698 (t0) REVERT: 5 115 PHE cc_start: 0.8765 (m-80) cc_final: 0.8316 (m-10) REVERT: 5 129 PHE cc_start: 0.9668 (t80) cc_final: 0.9226 (t80) REVERT: 5 160 ASN cc_start: 0.9013 (m-40) cc_final: 0.8711 (m110) REVERT: 5 179 TYR cc_start: 0.8194 (t80) cc_final: 0.7850 (t80) REVERT: 5 208 GLN cc_start: 0.9240 (pm20) cc_final: 0.8989 (pm20) REVERT: 6 65 CYS cc_start: 0.8564 (m) cc_final: 0.8263 (m) REVERT: 6 71 MET cc_start: 0.9817 (ttm) cc_final: 0.9321 (ttp) REVERT: 6 81 ASP cc_start: 0.9570 (m-30) cc_final: 0.9349 (m-30) REVERT: 6 93 TRP cc_start: 0.9297 (m100) cc_final: 0.8875 (m100) REVERT: 6 113 GLN cc_start: 0.9286 (tm-30) cc_final: 0.8795 (tm-30) REVERT: 6 166 MET cc_start: 0.8798 (mmm) cc_final: 0.8308 (mmm) REVERT: 6 169 LEU cc_start: 0.9641 (mm) cc_final: 0.9224 (pp) REVERT: 6 233 LYS cc_start: 0.9443 (tttt) cc_final: 0.9175 (tmtt) REVERT: 7 97 GLU cc_start: 0.9084 (tt0) cc_final: 0.8556 (tp30) REVERT: 7 133 MET cc_start: 0.9236 (tpt) cc_final: 0.9025 (tpt) REVERT: 7 179 PHE cc_start: 0.8064 (t80) cc_final: 0.7638 (t80) REVERT: 7 208 GLU cc_start: 0.9010 (tp30) cc_final: 0.8651 (tp30) REVERT: b 59 LYS cc_start: 0.9244 (tttt) cc_final: 0.8498 (tttm) REVERT: b 76 ASP cc_start: 0.9403 (t0) cc_final: 0.9153 (t0) REVERT: b 123 ASP cc_start: 0.8729 (m-30) cc_final: 0.8506 (p0) REVERT: b 157 CYS cc_start: 0.8345 (p) cc_final: 0.8052 (p) REVERT: b 165 MET cc_start: 0.7945 (mtp) cc_final: 0.7550 (mtm) REVERT: i 39 ASN cc_start: 0.8984 (t0) cc_final: 0.8757 (t0) REVERT: i 153 TYR cc_start: 0.7928 (p90) cc_final: 0.7679 (p90) REVERT: h 13 VAL cc_start: 0.9856 (t) cc_final: 0.9568 (p) REVERT: h 15 MET cc_start: 0.9109 (tpt) cc_final: 0.8896 (tpt) REVERT: h 38 ASN cc_start: 0.9182 (m-40) cc_final: 0.8911 (p0) REVERT: h 41 GLU cc_start: 0.9122 (pp20) cc_final: 0.8805 (pp20) REVERT: h 66 MET cc_start: 0.9378 (mmp) cc_final: 0.9072 (mmm) REVERT: h 70 LYS cc_start: 0.9742 (mmtp) cc_final: 0.9338 (mmtm) REVERT: h 127 ILE cc_start: 0.9041 (tt) cc_final: 0.8814 (tt) REVERT: h 129 CYS cc_start: 0.9491 (t) cc_final: 0.8447 (t) REVERT: h 131 ASP cc_start: 0.8214 (m-30) cc_final: 0.8014 (m-30) REVERT: g 44 MET cc_start: 0.9301 (tmm) cc_final: 0.9041 (tmm) REVERT: g 46 PHE cc_start: 0.9568 (p90) cc_final: 0.9191 (p90) REVERT: g 58 GLU cc_start: 0.9402 (mm-30) cc_final: 0.9098 (mm-30) REVERT: g 63 ASN cc_start: 0.9431 (m-40) cc_final: 0.9172 (m-40) REVERT: g 83 PHE cc_start: 0.9384 (t80) cc_final: 0.9062 (t80) REVERT: g 87 GLU cc_start: 0.9466 (mm-30) cc_final: 0.9156 (mm-30) REVERT: g 101 ASN cc_start: 0.9309 (m-40) cc_final: 0.9028 (m110) REVERT: g 122 LEU cc_start: 0.9160 (mt) cc_final: 0.8948 (mp) REVERT: g 138 PHE cc_start: 0.8620 (m-10) cc_final: 0.8223 (m-80) REVERT: g 141 PHE cc_start: 0.8877 (m-80) cc_final: 0.8669 (m-80) REVERT: g 176 PHE cc_start: 0.8667 (p90) cc_final: 0.8070 (p90) REVERT: f 270 GLU cc_start: 0.9694 (mt-10) cc_final: 0.9314 (pt0) REVERT: e 24 TYR cc_start: 0.8819 (p90) cc_final: 0.8491 (p90) REVERT: e 111 ASN cc_start: 0.9583 (m110) cc_final: 0.9340 (m-40) REVERT: e 151 GLU cc_start: 0.9190 (pm20) cc_final: 0.8748 (pm20) REVERT: a 133 MET cc_start: 0.9572 (mmp) cc_final: 0.8836 (mmm) REVERT: a 139 LYS cc_start: 0.9596 (mttt) cc_final: 0.9244 (pttm) REVERT: a 162 TYR cc_start: 0.9320 (t80) cc_final: 0.9092 (t80) REVERT: a 166 LEU cc_start: 0.9573 (mt) cc_final: 0.9297 (mt) REVERT: a 179 PHE cc_start: 0.8691 (t80) cc_final: 0.8100 (t80) REVERT: a 183 MET cc_start: 0.8852 (mmt) cc_final: 0.7976 (mmm) REVERT: A 73 PHE cc_start: 0.9495 (m-80) cc_final: 0.8551 (m-80) REVERT: A 74 CYS cc_start: 0.8983 (p) cc_final: 0.8619 (p) REVERT: A 137 LEU cc_start: 0.8209 (mp) cc_final: 0.7494 (mt) REVERT: B 4 ARG cc_start: 0.7904 (mtp85) cc_final: 0.7327 (ptt90) REVERT: B 12 PHE cc_start: 0.7798 (m-80) cc_final: 0.7317 (m-80) REVERT: B 22 ASP cc_start: 0.9528 (m-30) cc_final: 0.9219 (m-30) REVERT: B 78 MET cc_start: 0.8810 (mmp) cc_final: 0.8592 (mmp) REVERT: B 99 ARG cc_start: 0.9172 (mpp80) cc_final: 0.8742 (ptp-110) REVERT: B 185 LEU cc_start: 0.9604 (tp) cc_final: 0.9310 (tp) REVERT: C 5 ARG cc_start: 0.9082 (mtt180) cc_final: 0.8519 (ptm-80) REVERT: C 27 GLU cc_start: 0.9598 (pt0) cc_final: 0.9271 (pt0) REVERT: C 31 HIS cc_start: 0.9165 (m170) cc_final: 0.8907 (m-70) REVERT: C 96 GLN cc_start: 0.9177 (mm-40) cc_final: 0.8891 (mm-40) REVERT: C 97 ASN cc_start: 0.9347 (m-40) cc_final: 0.9001 (m110) REVERT: C 98 TYR cc_start: 0.8885 (t80) cc_final: 0.8568 (t80) REVERT: C 114 ARG cc_start: 0.9271 (tpp-160) cc_final: 0.9054 (tpp80) REVERT: C 149 TYR cc_start: 0.8143 (m-80) cc_final: 0.7933 (m-80) REVERT: C 184 MET cc_start: 0.7237 (mtt) cc_final: 0.6835 (mtt) REVERT: C 213 PHE cc_start: 0.8973 (t80) cc_final: 0.8267 (t80) REVERT: D 4 TYR cc_start: 0.8256 (t80) cc_final: 0.8034 (t80) REVERT: D 9 SER cc_start: 0.8502 (m) cc_final: 0.7881 (p) REVERT: D 16 HIS cc_start: 0.9531 (m90) cc_final: 0.9284 (m-70) REVERT: D 220 ASP cc_start: 0.8726 (t0) cc_final: 0.8458 (t70) REVERT: E 69 GLU cc_start: 0.8885 (tt0) cc_final: 0.8581 (tt0) REVERT: E 78 MET cc_start: 0.9029 (ptt) cc_final: 0.8711 (ptt) REVERT: E 81 LEU cc_start: 0.9178 (tp) cc_final: 0.8846 (tt) REVERT: E 88 MET cc_start: 0.9517 (mmp) cc_final: 0.9302 (mmm) REVERT: E 143 LEU cc_start: 0.9451 (mt) cc_final: 0.8988 (mt) REVERT: E 163 THR cc_start: 0.9262 (m) cc_final: 0.8951 (p) REVERT: E 172 ILE cc_start: 0.9627 (pt) cc_final: 0.9278 (pt) REVERT: E 219 LEU cc_start: 0.9588 (pt) cc_final: 0.9302 (pt) REVERT: E 221 CYS cc_start: 0.8250 (t) cc_final: 0.7926 (p) REVERT: E 225 GLN cc_start: 0.9317 (pm20) cc_final: 0.9033 (pm20) REVERT: E 231 TYR cc_start: 0.8611 (m-80) cc_final: 0.8073 (m-80) REVERT: F 123 TYR cc_start: 0.9173 (t80) cc_final: 0.8711 (t80) REVERT: G 20 ARG cc_start: 0.9318 (mmm-85) cc_final: 0.9093 (ptm160) REVERT: G 76 CYS cc_start: 0.9105 (t) cc_final: 0.8666 (p) REVERT: G 86 ARG cc_start: 0.8882 (mmp-170) cc_final: 0.8471 (mmm160) REVERT: G 119 TYR cc_start: 0.8530 (m-10) cc_final: 0.8238 (m-10) REVERT: G 138 PHE cc_start: 0.9425 (p90) cc_final: 0.9214 (p90) REVERT: G 150 MET cc_start: 0.8743 (tmm) cc_final: 0.8502 (tmm) REVERT: G 151 LEU cc_start: 0.9729 (tp) cc_final: 0.9489 (tp) REVERT: G 152 GLU cc_start: 0.9590 (mm-30) cc_final: 0.9030 (mm-30) REVERT: G 195 GLN cc_start: 0.9529 (mm110) cc_final: 0.9295 (mm110) REVERT: G 242 PHE cc_start: 0.8866 (t80) cc_final: 0.8600 (t80) REVERT: c 81 MET cc_start: 0.9550 (mtm) cc_final: 0.9196 (mtm) REVERT: c 100 GLU cc_start: 0.9534 (mm-30) cc_final: 0.8949 (mm-30) REVERT: c 103 GLU cc_start: 0.9517 (mt-10) cc_final: 0.9063 (mt-10) REVERT: c 156 LYS cc_start: 0.9169 (ttmt) cc_final: 0.8933 (ttmt) REVERT: j 87 ASP cc_start: 0.9455 (m-30) cc_final: 0.9249 (m-30) REVERT: j 118 MET cc_start: 0.9556 (mpp) cc_final: 0.9246 (mpp) REVERT: j 174 PHE cc_start: 0.9003 (t80) cc_final: 0.8628 (t80) REVERT: j 185 LEU cc_start: 0.9581 (mt) cc_final: 0.9363 (mt) REVERT: d 89 ASN cc_start: 0.9213 (m-40) cc_final: 0.8969 (m-40) REVERT: d 96 GLN cc_start: 0.9628 (mm-40) cc_final: 0.9389 (mm-40) REVERT: d 97 ASN cc_start: 0.9238 (m-40) cc_final: 0.9002 (m110) REVERT: d 103 ASN cc_start: 0.9776 (t0) cc_final: 0.9528 (t0) REVERT: d 104 GLU cc_start: 0.9296 (tm-30) cc_final: 0.8926 (tm-30) REVERT: d 117 ASP cc_start: 0.8802 (m-30) cc_final: 0.8526 (m-30) REVERT: n 21 GLU cc_start: 0.9421 (mp0) cc_final: 0.9176 (pm20) REVERT: n 169 LYS cc_start: 0.9438 (mmpt) cc_final: 0.9169 (mmmt) REVERT: m 66 LYS cc_start: 0.9530 (mmpt) cc_final: 0.9039 (mmmm) REVERT: m 78 MET cc_start: 0.8337 (ptp) cc_final: 0.8003 (ptp) REVERT: m 88 MET cc_start: 0.9392 (mmm) cc_final: 0.9170 (mmp) REVERT: m 101 LEU cc_start: 0.9581 (tp) cc_final: 0.9358 (tp) REVERT: m 134 MET cc_start: 0.8420 (mtp) cc_final: 0.8145 (ttp) REVERT: m 208 MET cc_start: 0.8966 (tpt) cc_final: 0.8714 (tpp) REVERT: l 2 PHE cc_start: 0.8467 (p90) cc_final: 0.8200 (p90) REVERT: l 148 GLN cc_start: 0.9341 (mm-40) cc_final: 0.9128 (mm110) REVERT: l 177 ASP cc_start: 0.9350 (m-30) cc_final: 0.9124 (p0) REVERT: k 40 ILE cc_start: 0.9602 (mt) cc_final: 0.9400 (mm) REVERT: k 149 TYR cc_start: 0.9277 (m-80) cc_final: 0.8967 (m-80) REVERT: H 198 MET cc_start: 0.6797 (mmp) cc_final: 0.6381 (mmp) REVERT: H 352 MET cc_start: 0.8900 (ptt) cc_final: 0.8130 (ptt) REVERT: H 413 ASN cc_start: 0.8654 (p0) cc_final: 0.8332 (t0) REVERT: H 434 ARG cc_start: 0.8240 (mmp-170) cc_final: 0.7626 (mmp80) REVERT: I 173 MET cc_start: 0.6453 (mtp) cc_final: 0.5452 (mpp) REVERT: I 222 TYR cc_start: 0.8914 (m-80) cc_final: 0.8639 (m-80) REVERT: I 369 MET cc_start: 0.0121 (mpp) cc_final: -0.0325 (mpp) REVERT: J 103 ASN cc_start: 0.9411 (m-40) cc_final: 0.9146 (p0) REVERT: J 121 MET cc_start: 0.8552 (ppp) cc_final: 0.8252 (ppp) REVERT: J 149 MET cc_start: 0.8450 (mtm) cc_final: 0.8246 (mtm) REVERT: J 188 TYR cc_start: 0.8180 (m-80) cc_final: 0.7969 (m-80) REVERT: J 222 TYR cc_start: 0.7956 (m-80) cc_final: 0.7668 (m-80) REVERT: J 236 MET cc_start: 0.7280 (ppp) cc_final: 0.6624 (ttm) REVERT: J 246 PHE cc_start: 0.9114 (t80) cc_final: 0.8560 (t80) REVERT: J 367 MET cc_start: 0.7352 (ppp) cc_final: 0.7096 (ppp) REVERT: K 71 GLU cc_start: 0.9461 (tm-30) cc_final: 0.9127 (tm-30) REVERT: K 84 GLU cc_start: 0.9340 (mt-10) cc_final: 0.9058 (mt-10) REVERT: K 135 MET cc_start: 0.7778 (tpt) cc_final: 0.7537 (tpt) REVERT: K 194 GLN cc_start: 0.8622 (mm110) cc_final: 0.8344 (mp10) REVERT: K 360 MET cc_start: 0.8242 (ptp) cc_final: 0.7968 (ptp) REVERT: L 188 GLU cc_start: 0.8722 (mm-30) cc_final: 0.8241 (pm20) REVERT: L 261 ARG cc_start: 0.8887 (mtm110) cc_final: 0.8623 (mmt180) REVERT: L 265 GLU cc_start: 0.8558 (mm-30) cc_final: 0.7760 (tt0) REVERT: L 325 MET cc_start: 0.9255 (mmm) cc_final: 0.8782 (mpp) REVERT: L 416 MET cc_start: 0.4905 (tpt) cc_final: 0.4515 (mmm) REVERT: M 131 MET cc_start: 0.5427 (mtp) cc_final: 0.4600 (mtp) REVERT: M 201 MET cc_start: 0.5056 (mtp) cc_final: 0.4469 (mmm) REVERT: M 368 MET cc_start: 0.8388 (tpt) cc_final: 0.8052 (tpt) REVERT: M 400 MET cc_start: 0.8821 (ttm) cc_final: 0.8366 (ptm) REVERT: N 339 MET cc_start: 0.8698 (ptp) cc_final: 0.8450 (mpp) REVERT: N 555 ILE cc_start: 0.9760 (mt) cc_final: 0.9523 (tp) REVERT: N 871 MET cc_start: 0.7099 (mmm) cc_final: 0.6867 (mmp) REVERT: O 16 MET cc_start: 0.0650 (mtm) cc_final: -0.1549 (mmm) REVERT: O 307 MET cc_start: 0.8381 (tmm) cc_final: 0.7851 (tmm) REVERT: P 101 MET cc_start: 0.8901 (mmp) cc_final: 0.8489 (mmm) REVERT: P 208 PHE cc_start: 0.8966 (m-10) cc_final: 0.8755 (m-80) REVERT: Q 102 GLU cc_start: 0.9327 (tt0) cc_final: 0.8888 (tm-30) REVERT: Q 151 TYR cc_start: 0.9453 (p90) cc_final: 0.9019 (p90) REVERT: Q 265 MET cc_start: 0.9392 (ptm) cc_final: 0.9034 (ptp) REVERT: Q 380 MET cc_start: 0.8950 (pmm) cc_final: 0.8569 (pmm) REVERT: Q 424 ASP cc_start: 0.9658 (t0) cc_final: 0.9221 (t0) REVERT: Q 429 LYS cc_start: 0.8765 (mttt) cc_final: 0.8513 (mttp) REVERT: S 422 MET cc_start: 0.9060 (tmm) cc_final: 0.8818 (tmm) REVERT: S 439 GLU cc_start: 0.7556 (mp0) cc_final: 0.7334 (mp0) REVERT: S 467 PHE cc_start: 0.8250 (t80) cc_final: 0.7788 (t80) REVERT: T 1 MET cc_start: 0.3926 (mpp) cc_final: 0.1880 (ppp) REVERT: T 15 PHE cc_start: 0.7525 (t80) cc_final: 0.6997 (t80) REVERT: T 17 ASN cc_start: 0.8677 (m-40) cc_final: 0.8339 (m-40) REVERT: T 64 VAL cc_start: 0.8295 (t) cc_final: 0.7938 (t) REVERT: T 71 GLN cc_start: 0.9163 (mm-40) cc_final: 0.8867 (mm110) REVERT: T 79 GLU cc_start: 0.9729 (mt-10) cc_final: 0.9525 (tm-30) REVERT: T 117 ASN cc_start: 0.9411 (t0) cc_final: 0.9162 (m-40) REVERT: T 247 ASP cc_start: 0.9413 (m-30) cc_final: 0.9139 (m-30) REVERT: T 256 LYS cc_start: 0.7899 (tttt) cc_final: 0.7556 (mmmt) REVERT: U 168 GLU cc_start: 0.8952 (mp0) cc_final: 0.8480 (mp0) REVERT: V 94 MET cc_start: 0.8958 (mtm) cc_final: 0.8631 (mtt) REVERT: V 212 MET cc_start: 0.8509 (ptp) cc_final: 0.8133 (ptp) REVERT: V 214 MET cc_start: 0.8935 (mtt) cc_final: 0.8511 (mmt) REVERT: W 87 MET cc_start: 0.9195 (ppp) cc_final: 0.8872 (ppp) REVERT: W 183 GLU cc_start: 0.8492 (tp30) cc_final: 0.7478 (tm-30) REVERT: Z 428 TRP cc_start: 0.3530 (m-10) cc_final: 0.3039 (m-90) REVERT: Z 862 MET cc_start: 0.6455 (tpt) cc_final: 0.5448 (tpt) outliers start: 3 outliers final: 1 residues processed: 1542 average time/residue: 0.7822 time to fit residues: 2072.5657 Evaluate side-chains 1195 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1194 time to evaluate : 7.545 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1322 random chunks: chunk 833 optimal weight: 8.9990 chunk 1117 optimal weight: 10.0000 chunk 321 optimal weight: 7.9990 chunk 967 optimal weight: 10.0000 chunk 154 optimal weight: 2.9990 chunk 291 optimal weight: 0.9980 chunk 1050 optimal weight: 0.7980 chunk 439 optimal weight: 5.9990 chunk 1078 optimal weight: 9.9990 chunk 133 optimal weight: 2.9990 chunk 193 optimal weight: 8.9990 overall best weight: 2.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 2 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 115 HIS ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 98 HIS ** 6 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 180 GLN ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 61 GLN g 112 ASN ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 195 ASN ** B 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 207 ASN ** G 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 92 ASN ** c 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 151 GLN ** H 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 250 GLN ** M 412 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 360 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 230 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 386 GLN ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 385 ASN ** R 406 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 334 HIS ** S 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 173 HIS ** U 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 279 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 290 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 856 HIS Z 898 HIS Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3774 r_free = 0.3774 target = 0.071748 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 91)----------------| | r_work = 0.3357 r_free = 0.3357 target = 0.052796 restraints weight = 734493.024| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 63)----------------| | r_work = 0.3380 r_free = 0.3380 target = 0.053720 restraints weight = 470712.458| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3405 r_free = 0.3405 target = 0.054721 restraints weight = 332429.331| |-----------------------------------------------------------------------------| r_work (final): 0.3373 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8239 moved from start: 0.9877 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.129 107053 Z= 0.236 Angle : 0.664 14.916 144632 Z= 0.344 Chirality : 0.045 0.298 16447 Planarity : 0.004 0.085 18629 Dihedral : 5.116 74.996 14502 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 25.76 Ramachandran Plot: Outliers : 0.22 % Allowed : 6.11 % Favored : 93.67 % Rotamer: Outliers : 0.03 % Allowed : 0.22 % Favored : 99.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.24 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.14 (0.07), residues: 13276 helix: -0.10 (0.07), residues: 5795 sheet: -0.54 (0.12), residues: 1897 loop : -1.45 (0.08), residues: 5584 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.074 0.003 TRP V 107 HIS 0.012 0.001 HIS b 139 PHE 0.044 0.002 PHE E 138 TYR 0.029 0.002 TYR i 153 ARG 0.015 0.001 ARG K 185 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 40183.78 seconds wall clock time: 696 minutes 24.28 seconds (41784.28 seconds total)