Starting phenix.real_space_refine (version: dev) on Tue Dec 20 08:00:26 2022 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5wvk_6694/12_2022/5wvk_6694.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5wvk_6694/12_2022/5wvk_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_6694/12_2022/5wvk_6694.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5wvk_6694/12_2022/5wvk_6694.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5wvk_6694/12_2022/5wvk_6694.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5wvk_6694/12_2022/5wvk_6694.pdb" } resolution = 4.2 write_initial_geo_file = False refinement { macro_cycles = 10 } 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 ------------------------------------------------------------------------------- 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 Convert atoms to be neutral 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: 0.22s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-4807/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: 36.98, per 1000 atoms: 0.35 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: 26.29 Conformation dependent library (CDL) restraints added in 10.2 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: 3.62 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: 43.74 Time building geometry restraints manager: 29.14 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 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. Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.600 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: 0.100 Extract box with map and model: 14.890 Check model and map are aligned: 1.040 Convert atoms to be neutral: 0.590 Process input model: 184.920 Find NCS groups from input model: 5.640 Set up NCS constraints: 0.450 Set refine NCS operators: 0.000 Set scattering table: 0.030 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.600 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 211.880 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7488 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 : 7.59 Ramachandran Plot: Outliers : 0.18 % Allowed : 6.57 % Favored : 93.25 % Rotamer Outliers : 0.01 % 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 *********************** 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 : 8.570 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 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clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash 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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 outliers start: 1 outliers final: 0 residues processed: 4207 average time/residue: 0.8923 time to fit residues: 6244.3044 Evaluate side-chains 1911 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1911 time to evaluate : 8.576 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 11.5132 ------------------------------------------------------------------------------- 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: 9.9990 chunk 555 optimal weight: 6.9990 chunk 342 optimal weight: 5.9990 chunk 675 optimal weight: 7.9990 chunk 535 optimal weight: 10.0000 chunk 1036 optimal weight: 0.0770 chunk 400 optimal weight: 0.9990 chunk 630 optimal weight: 20.0000 chunk 771 optimal weight: 20.0000 chunk 1200 optimal weight: 3.9990 overall best weight: 3.6146 ------------------------------------------------------------------------------- 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 ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 147 HIS 4 166 GLN 5 104 GLN 5 241 HIS 6 55 ASN b 88 GLN b 108 ASN ** b 180 GLN ** 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 ** g 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 146 HIS ** g 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 a 135 GLN ** a 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 246 GLN ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 181 ASN A 209 HIS A 221 ASN ** B 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 162 GLN E 185 ASN ** F 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 119 ASN G 23 GLN G 207 ASN c 92 ASN ** c 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 149 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** k 147 HIS H 265 ASN H 330 GLN ** I 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 151 HIS I 254 GLN ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 331 HIS J 336 ASN ** K 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 364 HIS ** M 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 703 GLN O 105 GLN O 354 GLN P 38 GLN ** P 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 195 GLN P 210 ASN P 277 GLN P 336 HIS P 394 ASN ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 320 GLN ** Q 334 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 35 GLN 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 270 ASN U 297 GLN ** V 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 167 ASN V 193 ASN ** W 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 77 HIS W 100 HIS W 107 HIS W 136 ASN ** W 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 149 GLN W 170 HIS Z 332 ASN ** Z 833 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 73 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7816 moved from start: 0.4816 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.127 107053 Z= 0.301 Angle : 0.722 14.642 144632 Z= 0.377 Chirality : 0.045 0.237 16447 Planarity : 0.005 0.143 18629 Dihedral : 4.260 49.077 14502 Min Nonbonded Distance : 2.030 Molprobity Statistics. All-atom Clashscore : 20.50 Ramachandran Plot: Outliers : 0.17 % Allowed : 4.20 % Favored : 95.62 % Rotamer Outliers : 0.05 % 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: -1.99 (0.07), residues: 13276 helix: -1.32 (0.06), residues: 5396 sheet: -0.64 (0.11), residues: 1913 loop : -1.42 (0.07), residues: 5967 *********************** 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 2386 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 2380 time to evaluate : 8.573 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 outliers start: 6 outliers final: 1 residues processed: 2384 average time/residue: 0.8377 time to fit residues: 3357.0848 Evaluate side-chains 1526 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1525 time to evaluate : 8.754 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 0 residues processed: 1 average time/residue: 0.9853 time to fit residues: 13.2192 ------------------------------------------------------------------------------- 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: 8.9990 chunk 372 optimal weight: 6.9990 chunk 999 optimal weight: 0.8980 chunk 817 optimal weight: 1.9990 chunk 331 optimal weight: 2.9990 chunk 1202 optimal weight: 6.9990 chunk 1299 optimal weight: 6.9990 chunk 1071 optimal weight: 6.9990 chunk 1192 optimal weight: 2.9990 chunk 410 optimal weight: 10.0000 chunk 964 optimal weight: 10.0000 overall best weight: 3.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 79 GLN 1 108 ASN ** 1 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 122 HIS ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 37 GLN ** 4 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 241 HIS 6 55 ASN 6 111 ASN ** 6 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 59 ASN 7 107 ASN ** 7 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 153 GLN b 88 GLN b 108 ASN b 164 ASN ** b 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 86 GLN i 143 HIS ** i 229 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 86 GLN g 118 GLN ** g 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 104 GLN f 141 HIS ** e 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 35 GLN a 59 ASN ** a 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 182 HIS a 204 GLN A 123 ASN ** 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 177 GLN F 31 GLN F 93 ASN ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 92 ASN ** c 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 185 HIS ** j 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 149 GLN j 241 GLN ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 120 GLN n 94 GLN ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 180 GLN l 31 GLN l 93 ASN ** k 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 182 HIS H 265 ASN ** I 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 266 GLN ** I 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 418 GLN ** 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 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 310 ASN ** N 340 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 360 GLN ** N 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 613 HIS ** N 691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 122 HIS ** P 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 230 HIS ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 418 ASN ** Q 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 172 ASN ** S 334 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 337 ASN ** S 472 HIS ** 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 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 172 GLN ** W 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 100 HIS ** W 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 214 HIS Z 435 GLN ** Z 833 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 55 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7912 moved from start: 0.5942 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.133 107053 Z= 0.259 Angle : 0.661 17.299 144632 Z= 0.342 Chirality : 0.044 0.275 16447 Planarity : 0.005 0.120 18629 Dihedral : 4.393 43.063 14502 Min Nonbonded Distance : 1.995 Molprobity Statistics. All-atom Clashscore : 20.74 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.73 % Favored : 95.11 % Rotamer Outliers : 0.10 % 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: -1.42 (0.07), residues: 13276 helix: -0.57 (0.07), residues: 5503 sheet: -0.45 (0.11), residues: 1912 loop : -1.38 (0.08), residues: 5861 *********************** 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 2086 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 2075 time to evaluate : 8.561 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 outliers start: 11 outliers final: 5 residues processed: 2084 average time/residue: 0.8655 time to fit residues: 3074.1055 Evaluate side-chains 1393 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 1388 time to evaluate : 8.728 Switching outliers to nearest non-outliers outliers start: 5 outliers final: 0 residues processed: 5 average time/residue: 0.7013 time to fit residues: 18.1019 ------------------------------------------------------------------------------- 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: 0.0470 chunk 904 optimal weight: 0.6980 chunk 624 optimal weight: 9.9990 chunk 133 optimal weight: 2.9990 chunk 573 optimal weight: 10.0000 chunk 807 optimal weight: 10.0000 chunk 1207 optimal weight: 4.9990 chunk 1277 optimal weight: 40.0000 chunk 630 optimal weight: 5.9990 chunk 1143 optimal weight: 9.9990 chunk 344 optimal weight: 1.9990 overall best weight: 2.1484 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 88 GLN ** 1 180 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 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 166 GLN 5 104 GLN 6 111 ASN ** 6 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 108 ASN b 164 ASN b 180 GLN i 143 HIS ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 229 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 37 GLN ** 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 55 ASN ** e 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 153 GLN a 204 GLN ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 221 ASN ** B 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 227 GLN F 41 ASN F 110 HIS F 117 GLN ** F 121 GLN ** 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 248 ASN c 92 ASN c 185 HIS c 209 HIS ** j 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 59 GLN d 120 GLN m 108 ASN ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 43 HIS k 87 HIS ** k 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 182 HIS H 95 HIS H 265 ASN ** I 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 192 GLN ** I 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 52 ASN ** J 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 194 GLN ** L 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 74 GLN ** M 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 310 ASN N 34 GLN ** N 340 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 747 HIS O 122 HIS ** O 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 386 GLN ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 418 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** T 92 ASN ** 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** ** W 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 100 HIS Z 132 HIS ** Z 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 435 GLN Z 766 HIS Z 833 GLN Z 852 GLN Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7930 moved from start: 0.6484 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.101 107053 Z= 0.201 Angle : 0.608 12.605 144632 Z= 0.312 Chirality : 0.043 0.267 16447 Planarity : 0.004 0.077 18629 Dihedral : 4.317 32.795 14502 Min Nonbonded Distance : 2.040 Molprobity Statistics. All-atom Clashscore : 19.20 Ramachandran Plot: Outliers : 0.17 % Allowed : 4.42 % Favored : 95.41 % Rotamer Outliers : 0.10 % 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: -1.12 (0.07), residues: 13276 helix: -0.23 (0.07), residues: 5536 sheet: -0.30 (0.11), residues: 1913 loop : -1.32 (0.08), residues: 5827 *********************** 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 1964 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 1953 time to evaluate : 8.545 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 outliers start: 11 outliers final: 3 residues processed: 1962 average time/residue: 0.7993 time to fit residues: 2671.1417 Evaluate side-chains 1361 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1358 time to evaluate : 8.706 Switching outliers to nearest non-outliers outliers start: 3 outliers final: 0 residues processed: 3 average time/residue: 0.6783 time to fit residues: 15.3788 ------------------------------------------------------------------------------- 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: 20.0000 chunk 725 optimal weight: 20.0000 chunk 18 optimal weight: 20.0000 chunk 951 optimal weight: 5.9990 chunk 527 optimal weight: 0.9980 chunk 1090 optimal weight: 7.9990 chunk 883 optimal weight: 9.9990 chunk 1 optimal weight: 5.9990 chunk 652 optimal weight: 8.9990 chunk 1146 optimal weight: 20.0000 chunk 322 optimal weight: 7.9990 overall best weight: 5.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 145 HIS ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 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 ** 5 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 266 HIS ** 6 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 108 ASN i 170 HIS ** i 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 194 ASN ** i 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 37 GLN ** 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 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 172 GLN ** a 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 175 GLN ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 240 ASN B 94 HIS ** B 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 59 GLN ** C 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 173 GLN F 41 ASN F 90 GLN ** F 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 148 GLN ** G 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 241 GLN d 120 GLN ** d 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 94 GLN m 114 GLN ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 265 ASN ** H 413 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 52 ASN ** J 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 98 GLN K 180 GLN ** K 244 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 319 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 328 ASN L 364 HIS M 238 GLN ** M 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 310 ASN ** N 305 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 308 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 340 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 360 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 122 HIS O 289 GLN ** O 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 263 HIS P 296 GLN ** P 386 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 418 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 374 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 376 GLN ** R 406 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 154 GLN S 191 HIS ** S 334 HIS ** 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 204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 77 ASN ** U 107 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 100 HIS Z 214 HIS ** Z 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 435 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 852 GLN Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8113 moved from start: 0.7835 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.218 107053 Z= 0.386 Angle : 0.771 13.457 144632 Z= 0.404 Chirality : 0.046 0.321 16447 Planarity : 0.005 0.081 18629 Dihedral : 5.014 35.435 14502 Min Nonbonded Distance : 1.981 Molprobity Statistics. All-atom Clashscore : 30.83 Ramachandran Plot: Outliers : 0.18 % Allowed : 5.72 % Favored : 94.10 % Rotamer Outliers : 0.04 % 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: -1.33 (0.07), residues: 13276 helix: -0.39 (0.07), residues: 5641 sheet: -0.52 (0.11), residues: 1925 loop : -1.41 (0.08), residues: 5710 *********************** 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 1703 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 1698 time to evaluate : 8.318 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 outliers start: 5 outliers final: 0 residues processed: 1701 average time/residue: 0.7955 time to fit residues: 2318.2740 Evaluate side-chains 1165 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1165 time to evaluate : 8.131 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 10.7746 ------------------------------------------------------------------------------- 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: 5.9990 chunk 1150 optimal weight: 0.8980 chunk 252 optimal weight: 10.0000 chunk 750 optimal weight: 8.9990 chunk 315 optimal weight: 0.6980 chunk 1279 optimal weight: 0.9990 chunk 1061 optimal weight: 2.9990 chunk 592 optimal weight: 0.9990 chunk 106 optimal weight: 5.9990 chunk 423 optimal weight: 5.9990 chunk 671 optimal weight: 10.0000 overall best weight: 1.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 57 HIS 2 115 HIS ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 104 GLN ** 6 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 81 HIS i 110 GLN i 173 GLN g 37 GLN ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 111 ASN ** e 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 240 ASN ** B 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 156 ASN ** 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** ** c 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 94 GLN ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 182 HIS H 98 GLN H 265 ASN H 413 ASN ** I 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 302 GLN ** K 319 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 320 GLN ** M 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 362 GLN N 305 ASN ** N 340 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 360 GLN ** N 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 635 GLN ** 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 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 386 GLN ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 392 GLN ** Q 418 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 406 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 334 HIS T 83 ASN ** U 71 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 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 291 ASN ** W 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 77 HIS ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 100 HIS ** 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: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8034 moved from start: 0.7852 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.090 107053 Z= 0.184 Angle : 0.619 16.962 144632 Z= 0.317 Chirality : 0.044 0.239 16447 Planarity : 0.004 0.081 18629 Dihedral : 4.617 38.406 14502 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 20.37 Ramachandran Plot: Outliers : 0.21 % Allowed : 4.53 % Favored : 95.26 % Rotamer Outliers : 0.03 % 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: -0.03 (0.07), residues: 5584 sheet: -0.34 (0.11), residues: 1910 loop : -1.31 (0.08), residues: 5782 *********************** 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: 3 poor density : 1765 time to evaluate : 8.122 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 outliers start: 3 outliers final: 0 residues processed: 1768 average time/residue: 0.7954 time to fit residues: 2410.2988 Evaluate side-chains 1287 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1287 time to evaluate : 8.112 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 10.8022 ------------------------------------------------------------------------------- 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: 20.0000 chunk 144 optimal weight: 0.9990 chunk 728 optimal weight: 20.0000 chunk 934 optimal weight: 9.9990 chunk 723 optimal weight: 0.6980 chunk 1076 optimal weight: 5.9990 chunk 714 optimal weight: 0.9990 chunk 1274 optimal weight: 20.0000 chunk 797 optimal weight: 8.9990 chunk 776 optimal weight: 10.0000 chunk 588 optimal weight: 0.5980 overall best weight: 1.8586 ------------------------------------------------------------------------------- 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 2 143 HIS ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 72 ASN ** 3 173 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 65 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** 6 111 ASN ** 7 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 283 ASN e 111 ASN ** e 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 141 ASN ** 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 96 GLN ** 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** ** F 121 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** ** 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** n 94 GLN ** n 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 182 HIS H 265 ASN ** H 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 40 ASN ** J 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 287 ASN K 244 HIS K 319 ASN ** M 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 310 ASN ** N 340 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 114 GLN O 122 HIS ** O 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 210 ASN P 296 GLN ** P 386 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 418 GLN ** 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 417 GLN ** S 469 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 48 ASN ** T 71 GLN ** 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 173 HIS ** U 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 290 ASN ** W 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 100 HIS ** 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 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 852 GLN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8050 moved from start: 0.8087 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.107 107053 Z= 0.195 Angle : 0.613 13.537 144632 Z= 0.316 Chirality : 0.043 0.249 16447 Planarity : 0.004 0.079 18629 Dihedral : 4.536 39.138 14502 Min Nonbonded Distance : 2.053 Molprobity Statistics. All-atom Clashscore : 20.91 Ramachandran Plot: Outliers : 0.21 % Allowed : 5.15 % Favored : 94.64 % Rotamer Outliers : 0.03 % 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: -0.89 (0.07), residues: 13276 helix: 0.06 (0.07), residues: 5638 sheet: -0.28 (0.12), residues: 1848 loop : -1.27 (0.08), residues: 5790 *********************** 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 1705 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1702 time to evaluate : 8.182 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 outliers start: 3 outliers final: 0 residues processed: 1705 average time/residue: 0.7991 time to fit residues: 2339.3036 Evaluate side-chains 1246 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1246 time to evaluate : 8.170 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 10.8580 ------------------------------------------------------------------------------- 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: 0.7980 chunk 508 optimal weight: 1.9990 chunk 761 optimal weight: 1.9990 chunk 383 optimal weight: 0.7980 chunk 250 optimal weight: 10.0000 chunk 246 optimal weight: 1.9990 chunk 810 optimal weight: 9.9990 chunk 868 optimal weight: 4.9990 chunk 629 optimal weight: 20.0000 chunk 118 optimal weight: 0.3980 chunk 1001 optimal weight: 9.9990 overall best weight: 1.1984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 81 HIS ** 1 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 115 HIS 2 143 HIS ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 173 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 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 111 ASN ** 7 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 110 GLN ** i 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 194 ASN g 37 GLN g 61 GLN ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 171 ASN ** 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 110 HIS ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 119 ASN ** F 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 148 GLN ** G 68 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** ** 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** n 79 ASN ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 182 HIS 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** K 319 ASN ** M 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 340 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 122 HIS O 169 ASN ** O 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 386 GLN ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 418 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 397 ASN ** R 406 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 207 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 71 GLN ** 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 173 HIS ** U 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 100 HIS Z 214 HIS ** Z 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 577 GLN Z 852 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8029 moved from start: 0.8178 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.070 107053 Z= 0.168 Angle : 0.607 12.839 144632 Z= 0.311 Chirality : 0.043 0.320 16447 Planarity : 0.004 0.089 18629 Dihedral : 4.455 40.318 14502 Min Nonbonded Distance : 2.068 Molprobity Statistics. All-atom Clashscore : 19.19 Ramachandran Plot: Outliers : 0.20 % Allowed : 4.69 % Favored : 95.11 % Rotamer Outliers : 0.03 % 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: -0.80 (0.07), residues: 13276 helix: 0.14 (0.07), residues: 5627 sheet: -0.19 (0.12), residues: 1836 loop : -1.24 (0.08), residues: 5813 *********************** 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 1711 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1708 time to evaluate : 8.173 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 outliers start: 3 outliers final: 1 residues processed: 1710 average time/residue: 0.7987 time to fit residues: 2350.1312 Evaluate side-chains 1241 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1240 time to evaluate : 8.145 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 0 residues processed: 1 average time/residue: 0.6817 time to fit residues: 12.2185 ------------------------------------------------------------------------------- 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: 7.9990 chunk 1220 optimal weight: 2.9990 chunk 1113 optimal weight: 20.0000 chunk 1187 optimal weight: 0.9990 chunk 714 optimal weight: 0.4980 chunk 517 optimal weight: 5.9990 chunk 932 optimal weight: 0.0010 chunk 364 optimal weight: 3.9990 chunk 1072 optimal weight: 1.9990 chunk 1123 optimal weight: 0.9990 chunk 1183 optimal weight: 9.9990 overall best weight: 0.8992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 57 HIS 1 81 HIS ** 1 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 95 HIS 2 115 HIS 2 143 HIS ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 173 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 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 98 HIS 6 111 ASN ** 7 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 88 GLN i 86 GLN ** i 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 194 ASN ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 84 ASN ** 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 110 HIS ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 68 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** ** 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 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 79 ASN ** n 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 43 ASN k 182 HIS H 98 GLN 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** K 319 ASN L 328 ASN ** M 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 122 HIS ** P 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 418 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 385 ASN ** S 207 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 71 GLN ** 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 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 290 ASN ** W 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 789 GLN Z 852 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8017 moved from start: 0.8258 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.066 107053 Z= 0.163 Angle : 0.609 12.655 144632 Z= 0.311 Chirality : 0.044 0.280 16447 Planarity : 0.004 0.084 18629 Dihedral : 4.413 40.619 14502 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 18.61 Ramachandran Plot: Outliers : 0.20 % Allowed : 4.78 % Favored : 95.01 % Rotamer Outliers : 0.01 % 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: -0.75 (0.07), residues: 13276 helix: 0.17 (0.07), residues: 5646 sheet: -0.18 (0.12), residues: 1847 loop : -1.21 (0.08), residues: 5783 *********************** 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 1694 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1693 time to evaluate : 8.294 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 outliers start: 1 outliers final: 0 residues processed: 1694 average time/residue: 0.7850 time to fit residues: 2294.0142 Evaluate side-chains 1241 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1241 time to evaluate : 8.117 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 10.8054 ------------------------------------------------------------------------------- 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: 3.9990 chunk 1255 optimal weight: 0.8980 chunk 766 optimal weight: 4.9990 chunk 595 optimal weight: 9.9990 chunk 872 optimal weight: 20.0000 chunk 1317 optimal weight: 0.4980 chunk 1212 optimal weight: 6.9990 chunk 1048 optimal weight: 9.9990 chunk 108 optimal weight: 3.9990 chunk 810 optimal weight: 0.5980 chunk 643 optimal weight: 4.9990 overall best weight: 1.9984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 57 HIS ** 1 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 115 HIS 2 143 HIS ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 173 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 65 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** 5 283 ASN ** 7 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 81 HIS b 88 GLN i 110 GLN ** i 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 115 HIS i 194 ASN ** h 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 185 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** ** F 121 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** ** c 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 120 GLN n 79 ASN ** n 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 12 ASN ** k 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 182 HIS H 265 ASN ** H 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 319 ASN ** M 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 122 HIS ** O 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 418 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 340 GLN ** S 207 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 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 83 ASN T 165 GLN ** 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** U 260 ASN ** V 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 217 HIS V 290 ASN ** W 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 100 HIS ** Z 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 435 GLN Z 852 GLN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8054 moved from start: 0.8516 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.099 107053 Z= 0.197 Angle : 0.620 12.477 144632 Z= 0.320 Chirality : 0.044 0.273 16447 Planarity : 0.004 0.084 18629 Dihedral : 4.480 41.552 14502 Min Nonbonded Distance : 2.000 Molprobity Statistics. All-atom Clashscore : 20.67 Ramachandran Plot: Outliers : 0.21 % Allowed : 5.20 % Favored : 94.59 % Rotamer Outliers : 0.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.71 (0.07), residues: 13276 helix: 0.22 (0.07), residues: 5625 sheet: -0.20 (0.12), residues: 1861 loop : -1.18 (0.08), residues: 5790 ********************** 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 1629 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1627 time to evaluate : 8.167 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 outliers start: 2 outliers final: 0 residues processed: 1628 average time/residue: 0.7982 time to fit residues: 2249.0433 Evaluate side-chains 1215 residues out of total 11522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1215 time to evaluate : 8.149 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 10.8423 ------------------------------------------------------------------------------- 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: 10.0000 chunk 1117 optimal weight: 6.9990 chunk 321 optimal weight: 4.9990 chunk 967 optimal weight: 5.9990 chunk 154 optimal weight: 0.9980 chunk 291 optimal weight: 8.9990 chunk 1050 optimal weight: 5.9990 chunk 439 optimal weight: 9.9990 chunk 1078 optimal weight: 4.9990 chunk 133 optimal weight: 4.9990 chunk 193 optimal weight: 7.9990 overall best weight: 4.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 57 HIS 1 81 HIS ** 1 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 283 ASN 6 89 ASN 6 111 ASN ** 7 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 88 GLN ** b 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 86 GLN ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 194 ASN ** h 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 63 ASN ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 141 ASN ** 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** C 173 GLN ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 119 ASN ** G 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 241 GLN ** d 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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** k 73 HIS ** k 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 183 HIS k 228 HIS H 98 GLN H 148 ASN ** H 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 319 ASN ** M 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 308 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 679 ASN N 747 HIS ** O 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 169 ASN ** O 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 145 HIS ** Q 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 118 GLN ** R 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 280 ASN ** S 469 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 53 ASN ** 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 127 GLN ** 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 217 HIS V 290 ASN ** W 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 80 GLN ** W 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 214 HIS ** Z 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 475 GLN Z 502 ASN Z 852 GLN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3789 r_free = 0.3789 target = 0.072171 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 82)----------------| | r_work = 0.3370 r_free = 0.3370 target = 0.052776 restraints weight = 730921.804| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.3402 r_free = 0.3402 target = 0.053982 restraints weight = 475876.334| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3426 r_free = 0.3426 target = 0.054856 restraints weight = 337638.733| |-----------------------------------------------------------------------------| r_work (final): 0.3394 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8127 moved from start: 0.9292 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.193 107053 Z= 0.326 Angle : 0.738 14.548 144632 Z= 0.384 Chirality : 0.046 0.306 16447 Planarity : 0.005 0.087 18629 Dihedral : 5.020 44.800 14502 Min Nonbonded Distance : 2.009 Molprobity Statistics. All-atom Clashscore : 28.85 Ramachandran Plot: Outliers : 0.23 % Allowed : 6.24 % Favored : 93.54 % Rotamer Outliers : 0.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.24 % 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: -1.04 (0.07), residues: 13276 helix: -0.09 (0.07), residues: 5705 sheet: -0.44 (0.12), residues: 1876 loop : -1.32 (0.08), residues: 5695 =============================================================================== Job complete usr+sys time: 35934.29 seconds wall clock time: 620 minutes 58.73 seconds (37258.73 seconds total)