Starting phenix.real_space_refine on Sun Mar 10 14:18:36 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j2x_9772/03_2024/6j2x_9772.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j2x_9772/03_2024/6j2x_9772.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j2x_9772/03_2024/6j2x_9772.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j2x_9772/03_2024/6j2x_9772.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j2x_9772/03_2024/6j2x_9772.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j2x_9772/03_2024/6j2x_9772.pdb" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.010 sd= 0.098 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 390 5.16 5 C 67246 2.51 5 N 17991 2.21 5 O 20549 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "7 TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 3": "NH1" <-> "NH2" Residue "Q TYR 286": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 106176 Number of models: 1 Model: "" Number of chains: 47 Chain: "1" Number of atoms: 1576 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1576 Classifications: {'peptide': 205} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 200} Chain: "2" Number of atoms: 1684 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1684 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 6, 'TRANS': 215} 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: 1576 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1576 Classifications: {'peptide': 205} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 200} Chain: "i" Number of atoms: 1684 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1684 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 6, 'TRANS': 215} 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: 1888 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1888 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 9, 'TRANS': 233} 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: 2787 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2787 Classifications: {'peptide': 355} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 334} Chain breaks: 1 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: 2937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2937 Classifications: {'peptide': 371} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 353} 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: 3894 Number of conformers: 1 Conformer: "" Number of residues, atoms: 475, 3894 Classifications: {'peptide': 475} Link IDs: {'PTRANS': 11, 'TRANS': 463} 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: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 258, 2025 Classifications: {'peptide': 258} Link IDs: {'PTRANS': 6, 'TRANS': 251} Chain breaks: 2 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: 906 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 906 Classifications: {'peptide': 111} Link IDs: {'PTRANS': 9, 'TRANS': 101} Chain: "Y" Number of atoms: 236 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 236 Classifications: {'peptide': 27} Link IDs: {'TRANS': 26} Chain: "Z" Number of atoms: 6290 Number of conformers: 1 Conformer: "" Number of residues, atoms: 813, 6290 Classifications: {'peptide': 813} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 27, 'TRANS': 785} Chain breaks: 2 Time building chain proxies: 39.67, per 1000 atoms: 0.37 Number of scatterers: 106176 At special positions: 0 Unit cell: (349.27, 257.01, 231.968, 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 390 16.00 O 20549 8.00 N 17991 7.00 C 67246 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS X 15 " - pdb=" SG CYS X 24 " distance=2.04 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: 27.61 Conformation dependent library (CDL) restraints added in 13.9 seconds 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25224 Finding SS restraints... Secondary structure from input PDB file: 543 helices and 95 sheets defined 48.6% alpha, 11.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.64 Creating SS restraints... Processing helix chain '1' and resid 67 through 89 removed outlier: 3.606A pdb=" N LEU 1 84 " --> pdb=" O TYR 1 80 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLN 1 88 " --> pdb=" O LEU 1 84 " (cutoff:3.500A) Processing helix chain '1' and resid 93 through 108 removed outlier: 3.622A pdb=" N VAL 1 100 " --> pdb=" O THR 1 96 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N PHE 1 101 " --> pdb=" O ALA 1 97 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LYS 1 102 " --> pdb=" O ALA 1 98 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU 1 107 " --> pdb=" O GLU 1 103 " (cutoff:3.500A) Processing helix chain '1' and resid 148 through 152 removed outlier: 3.640A pdb=" N PHE 1 152 " --> pdb=" O GLY 1 149 " (cutoff:3.500A) Processing helix chain '1' and resid 153 through 160 removed outlier: 3.559A pdb=" N ASP 1 158 " --> pdb=" O TYR 1 154 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LYS 1 159 " --> pdb=" O GLY 1 155 " (cutoff:3.500A) Processing helix chain '1' and resid 166 through 184 removed outlier: 3.598A pdb=" N GLN 1 180 " --> pdb=" O HIS 1 176 " (cutoff:3.500A) Processing helix chain '1' and resid 208 through 213 removed outlier: 3.703A pdb=" N TYR 1 212 " --> pdb=" O TYR 1 208 " (cutoff:3.500A) removed outlier: 3.936A 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 77 through 100 removed outlier: 3.741A pdb=" N THR 2 81 " --> pdb=" O THR 2 77 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ALA 2 83 " --> pdb=" O ALA 2 79 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N THR 2 85 " --> pdb=" O THR 2 81 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N GLN 2 86 " --> pdb=" O GLU 2 82 " (cutoff:3.500A) Processing helix chain '2' and resid 104 through 119 removed outlier: 3.500A pdb=" N GLN 2 110 " --> pdb=" O VAL 2 106 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N MET 2 111 " --> pdb=" O SER 2 107 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLN 2 114 " --> pdb=" O GLN 2 110 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N HIS 2 115 " --> pdb=" O MET 2 111 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU 2 116 " --> pdb=" O LEU 2 112 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE 2 117 " --> pdb=" O LYS 2 113 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N TYR 2 119 " --> pdb=" O HIS 2 115 " (cutoff:3.500A) Processing helix chain '2' and resid 159 through 171 removed outlier: 3.554A pdb=" N ALA 2 165 " --> pdb=" O LEU 2 161 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N VAL 2 166 " --> pdb=" O ALA 2 162 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LEU 2 167 " --> pdb=" O ALA 2 163 " (cutoff:3.500A) Processing helix chain '2' and resid 176 through 195 removed outlier: 3.507A pdb=" N ILE 2 188 " --> pdb=" O ALA 2 184 " (cutoff:3.500A) Processing helix chain '3' and resid 3 through 7 removed outlier: 3.535A pdb=" N ILE 3 7 " --> pdb=" O PRO 3 4 " (cutoff:3.500A) Processing helix chain '3' and resid 56 through 79 removed outlier: 3.968A pdb=" N GLU 3 65 " --> pdb=" O THR 3 61 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ARG 3 68 " --> pdb=" O ASN 3 64 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LYS 3 70 " --> pdb=" O MET 3 66 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU 3 73 " --> pdb=" O TYR 3 69 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N LYS 3 77 " --> pdb=" O LEU 3 73 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLU 3 78 " --> pdb=" O TYR 3 74 " (cutoff:3.500A) Processing helix chain '3' and resid 83 through 97 removed outlier: 3.799A pdb=" N GLN 3 89 " --> pdb=" O GLU 3 85 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N SER 3 92 " --> pdb=" O THR 3 88 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N SER 3 93 " --> pdb=" O GLN 3 89 " (cutoff:3.500A) Processing helix chain '3' and resid 142 through 154 removed outlier: 4.016A pdb=" N LEU 3 146 " --> pdb=" O ALA 3 142 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N GLY 3 148 " --> pdb=" O ASP 3 144 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLU 3 151 " --> pdb=" O PHE 3 147 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N SER 3 152 " --> pdb=" O GLY 3 148 " (cutoff:3.500A) Processing helix chain '3' and resid 159 through 176 removed outlier: 3.736A pdb=" N PHE 3 164 " --> pdb=" O PRO 3 160 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N GLU 3 165 " --> pdb=" O GLU 3 161 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ASN 3 173 " --> pdb=" O GLN 3 169 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ALA 3 174 " --> pdb=" O ALA 3 170 " (cutoff:3.500A) Processing helix chain '4' and resid 50 through 71 removed outlier: 4.552A pdb=" N VAL 4 54 " --> pdb=" O ALA 4 50 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N GLN 4 55 " --> pdb=" O GLY 4 51 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE 4 56 " --> pdb=" O ASP 4 52 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU 4 58 " --> pdb=" O VAL 4 54 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N TYR 4 59 " --> pdb=" O GLN 4 55 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ILE 4 60 " --> pdb=" O PHE 4 56 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLN 4 61 " --> pdb=" O ALA 4 57 " (cutoff:3.500A) Processing helix chain '4' and resid 76 through 92 removed outlier: 3.606A pdb=" N SER 4 82 " --> pdb=" O GLN 4 78 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ARG 4 85 " --> pdb=" O SER 4 81 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLN 4 86 " --> pdb=" O SER 4 82 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N GLU 4 87 " --> pdb=" O PHE 4 83 " (cutoff:3.500A) Processing helix chain '4' and resid 136 through 144 removed outlier: 4.051A pdb=" N SER 4 142 " --> pdb=" O PHE 4 138 " (cutoff:3.500A) Processing helix chain '4' and resid 153 through 169 removed outlier: 3.550A pdb=" N LEU 4 158 " --> pdb=" O THR 4 154 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ASP 4 159 " --> pdb=" O GLU 4 155 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N CYS 4 164 " --> pdb=" O LEU 4 160 " (cutoff:3.500A) Processing helix chain '5' and resid 128 through 146 removed outlier: 3.511A pdb=" N SER 5 136 " --> pdb=" O THR 5 132 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU 5 140 " --> pdb=" O SER 5 136 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N HIS 5 141 " --> pdb=" O GLN 5 137 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLU 5 145 " --> pdb=" O HIS 5 141 " (cutoff:3.500A) Processing helix chain '5' and resid 150 through 165 removed outlier: 3.704A pdb=" N LEU 5 158 " --> pdb=" O ALA 5 154 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU 5 161 " --> pdb=" O ILE 5 157 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N VAL 5 162 " --> pdb=" O LEU 5 158 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N TYR 5 163 " --> pdb=" O SER 5 159 " (cutoff:3.500A) Processing helix chain '5' and resid 207 through 219 removed outlier: 3.512A pdb=" N ALA 5 211 " --> pdb=" O GLY 5 207 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N TYR 5 212 " --> pdb=" O GLN 5 208 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N GLY 5 213 " --> pdb=" O THR 5 209 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N VAL 5 214 " --> pdb=" O PHE 5 210 " (cutoff:3.500A) removed outlier: 4.872A pdb=" N SER 5 217 " --> pdb=" O GLY 5 213 " (cutoff:3.500A) Processing helix chain '5' and resid 224 through 243 removed outlier: 3.694A pdb=" N ARG 5 242 " --> pdb=" O ALA 5 238 " (cutoff:3.500A) Processing helix chain '5' and resid 268 through 277 removed outlier: 4.003A pdb=" N TRP 5 273 " --> pdb=" O GLY 5 269 " (cutoff:3.500A) Processing helix chain '6' and resid 76 through 98 removed outlier: 3.803A pdb=" N ASP 6 97 " --> pdb=" O TRP 6 93 " (cutoff:3.500A) Processing helix chain '6' and resid 108 through 118 removed outlier: 3.646A pdb=" N ILE 6 112 " --> pdb=" O ALA 6 108 " (cutoff:3.500A) Processing helix chain '6' and resid 159 through 164 removed outlier: 4.246A pdb=" N SER 6 163 " --> pdb=" O ALA 6 160 " (cutoff:3.500A) Processing helix chain '6' and resid 165 through 173 removed outlier: 3.880A pdb=" N ASP 6 170 " --> pdb=" O MET 6 166 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N ASN 6 171 " --> pdb=" O PRO 6 167 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N GLN 6 172 " --> pdb=" O PHE 6 168 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N VAL 6 173 " --> pdb=" O LEU 6 169 " (cutoff:3.500A) Processing helix chain '6' and resid 195 through 210 removed outlier: 3.659A pdb=" N LEU 6 202 " --> pdb=" O GLU 6 198 " (cutoff:3.500A) Processing helix chain '7' and resid 89 through 108 removed outlier: 3.948A pdb=" N HIS 7 95 " --> pdb=" O SER 7 91 " (cutoff:3.500A) Processing helix chain '7' and resid 121 through 139 removed outlier: 3.502A pdb=" N PHE 7 126 " --> pdb=" O PRO 7 122 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLU 7 127 " --> pdb=" O SER 7 123 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N TYR 7 128 " --> pdb=" O TYR 7 124 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL 7 132 " --> pdb=" O TYR 7 128 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ARG 7 137 " --> pdb=" O MET 7 133 " (cutoff:3.500A) Processing helix chain '7' and resid 177 through 182 Processing helix chain '7' and resid 184 through 189 Processing helix chain '7' and resid 194 through 198 removed outlier: 3.573A pdb=" N ILE 7 198 " --> pdb=" O GLU 7 195 " (cutoff:3.500A) Processing helix chain '7' and resid 202 through 221 Processing helix chain '7' and resid 252 through 258 removed outlier: 3.752A pdb=" N LYS 7 256 " --> pdb=" O ASP 7 253 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ASP 7 257 " --> pdb=" O PHE 7 254 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ILE 7 258 " --> pdb=" O ALA 7 255 " (cutoff:3.500A) Processing helix chain 'b' and resid 67 through 89 removed outlier: 3.707A pdb=" N THR b 71 " --> pdb=" O SER b 67 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU b 84 " --> pdb=" O TYR b 80 " (cutoff:3.500A) Processing helix chain 'b' and resid 93 through 105 removed outlier: 3.672A pdb=" N VAL b 100 " --> pdb=" O THR b 96 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N PHE b 101 " --> pdb=" O ALA b 97 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LYS b 102 " --> pdb=" O ALA b 98 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N GLU b 103 " --> pdb=" O SER b 99 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU b 104 " --> pdb=" O VAL b 100 " (cutoff:3.500A) Processing helix chain 'b' and resid 148 through 152 removed outlier: 3.553A pdb=" N THR b 151 " --> pdb=" O SER b 148 " (cutoff:3.500A) removed outlier: 4.080A 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 155 through 160 removed outlier: 3.864A pdb=" N LYS b 159 " --> pdb=" O GLY b 155 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ASN b 160 " --> pdb=" O TYR b 156 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 155 through 160' Processing helix chain 'b' and resid 166 through 185 removed outlier: 3.890A pdb=" N GLN b 180 " --> pdb=" O HIS b 176 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ALA b 181 " --> pdb=" O SER b 177 " (cutoff:3.500A) Processing helix chain 'i' and resid 77 through 100 removed outlier: 3.782A pdb=" N ASN i 91 " --> pdb=" O LEU i 87 " (cutoff:3.500A) Processing helix chain 'i' and resid 106 through 119 removed outlier: 4.099A pdb=" N GLN i 110 " --> pdb=" O VAL i 106 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N MET i 111 " --> pdb=" O SER i 107 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU i 112 " --> pdb=" O ALA i 108 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N TYR i 119 " --> pdb=" O HIS i 115 " (cutoff:3.500A) Processing helix chain 'i' and resid 159 through 165 removed outlier: 3.609A pdb=" N ALA i 165 " --> pdb=" O LEU i 161 " (cutoff:3.500A) Processing helix chain 'i' and resid 165 through 170 removed outlier: 4.127A pdb=" N SER i 169 " --> pdb=" O ALA i 165 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N HIS i 170 " --> pdb=" O VAL i 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 165 through 170' Processing helix chain 'i' and resid 176 through 194 removed outlier: 3.577A pdb=" N TRP i 193 " --> pdb=" O GLN i 189 " (cutoff:3.500A) Processing helix chain 'h' and resid 56 through 79 removed outlier: 3.798A pdb=" N GLU h 65 " --> pdb=" O THR h 61 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ARG h 68 " --> pdb=" O ASN h 64 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS h 70 " --> pdb=" O MET h 66 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU h 73 " --> pdb=" O TYR h 69 " (cutoff:3.500A) Processing helix chain 'h' and resid 83 through 96 removed outlier: 4.033A pdb=" N GLN h 89 " --> pdb=" O GLU h 85 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N SER h 92 " --> pdb=" O THR h 88 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N SER h 93 " --> pdb=" O GLN h 89 " (cutoff:3.500A) Processing helix chain 'h' and resid 142 through 144 No H-bonds generated for 'chain 'h' and resid 142 through 144' Processing helix chain 'h' and resid 145 through 154 removed outlier: 4.201A pdb=" N MET h 149 " --> pdb=" O GLN h 145 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N CYS h 150 " --> pdb=" O LEU h 146 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N SER h 152 " --> pdb=" O GLY h 148 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LEU h 153 " --> pdb=" O MET h 149 " (cutoff:3.500A) Processing helix chain 'h' and resid 159 through 176 removed outlier: 3.747A pdb=" N GLU h 165 " --> pdb=" O GLU h 161 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN h 173 " --> pdb=" O GLN h 169 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N ALA h 174 " --> pdb=" O ALA h 170 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ASP h 176 " --> pdb=" O LEU h 172 " (cutoff:3.500A) Processing helix chain 'g' and resid 49 through 72 removed outlier: 4.538A pdb=" N VAL g 54 " --> pdb=" O ALA g 50 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N GLN g 55 " --> pdb=" O GLY g 51 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N PHE g 56 " --> pdb=" O ASP g 52 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ILE g 60 " --> pdb=" O PHE g 56 " (cutoff:3.500A) Processing helix chain 'g' and resid 76 through 92 removed outlier: 3.870A pdb=" N SER g 82 " --> pdb=" O GLN g 78 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N PHE g 83 " --> pdb=" O ALA g 79 " (cutoff:3.500A) Processing helix chain 'g' and resid 136 through 144 removed outlier: 3.781A pdb=" N THR g 140 " --> pdb=" O SER g 136 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N SER g 142 " --> pdb=" O PHE g 138 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU g 143 " --> pdb=" O TYR g 139 " (cutoff:3.500A) Processing helix chain 'g' and resid 153 through 169 removed outlier: 3.573A pdb=" N LEU g 158 " --> pdb=" O THR g 154 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ASP g 159 " --> pdb=" O GLU g 155 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N CYS g 164 " --> pdb=" O LEU g 160 " (cutoff:3.500A) Processing helix chain 'f' and resid 125 through 146 removed outlier: 4.687A pdb=" N GLU f 131 " --> pdb=" O CYS f 127 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N SER f 136 " --> pdb=" O THR f 132 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ARG f 139 " --> pdb=" O GLY f 135 " (cutoff:3.500A) Processing helix chain 'f' and resid 150 through 165 removed outlier: 3.555A pdb=" N ALA f 154 " --> pdb=" O SER f 150 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU f 158 " --> pdb=" O ALA f 154 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LEU f 161 " --> pdb=" O ILE f 157 " (cutoff:3.500A) Processing helix chain 'f' and resid 207 through 219 removed outlier: 4.166A pdb=" N TYR f 212 " --> pdb=" O GLN f 208 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N GLY f 213 " --> pdb=" O THR f 209 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N VAL f 214 " --> pdb=" O PHE f 210 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASP f 216 " --> pdb=" O TYR f 212 " (cutoff:3.500A) removed outlier: 5.216A pdb=" N SER f 217 " --> pdb=" O GLY f 213 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ASN f 218 " --> pdb=" O VAL f 214 " (cutoff:3.500A) Processing helix chain 'f' and resid 224 through 243 removed outlier: 3.694A pdb=" N TYR f 230 " --> pdb=" O GLU f 226 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ARG f 242 " --> pdb=" O ALA f 238 " (cutoff:3.500A) Processing helix chain 'f' and resid 268 through 277 removed outlier: 4.252A pdb=" N TRP f 273 " --> pdb=" O GLY f 269 " (cutoff:3.500A) Processing helix chain 'e' and resid 76 through 98 removed outlier: 3.544A pdb=" N LEU e 83 " --> pdb=" O ASP e 79 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP e 97 " --> pdb=" O TRP e 93 " (cutoff:3.500A) Processing helix chain 'e' and resid 104 through 118 removed outlier: 3.557A pdb=" N ALA e 108 " --> pdb=" O SER e 104 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ALA e 109 " --> pdb=" O ILE e 105 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ARG e 110 " --> pdb=" O ASN e 106 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ASN e 111 " --> pdb=" O SER e 107 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ILE e 112 " --> pdb=" O ALA e 108 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLN e 113 " --> pdb=" O ALA e 109 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU e 115 " --> pdb=" O ASN e 111 " (cutoff:3.500A) Processing helix chain 'e' and resid 161 through 169 removed outlier: 3.705A pdb=" N ILE e 165 " --> pdb=" O ALA e 161 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N MET e 166 " --> pdb=" O ALA e 162 " (cutoff:3.500A) Proline residue: e 167 - end of helix No H-bonds generated for 'chain 'e' and resid 161 through 169' Processing helix chain 'e' and resid 195 through 214 removed outlier: 3.915A pdb=" N GLU e 212 " --> pdb=" O THR e 208 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARG e 213 " --> pdb=" O SER e 209 " (cutoff:3.500A) Processing helix chain 'a' and resid 89 through 109 removed outlier: 3.640A pdb=" N HIS a 95 " --> pdb=" O SER a 91 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N THR a 105 " --> pdb=" O LYS a 101 " (cutoff:3.500A) Processing helix chain 'a' and resid 121 through 139 removed outlier: 3.563A pdb=" N PHE a 126 " --> pdb=" O PRO a 122 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLU a 127 " --> pdb=" O SER a 123 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N TYR a 128 " --> pdb=" O TYR a 124 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ARG a 137 " --> pdb=" O MET a 133 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N SER a 138 " --> pdb=" O TYR a 134 " (cutoff:3.500A) Processing helix chain 'a' and resid 180 through 189 removed outlier: 3.868A pdb=" N ASN a 185 " --> pdb=" O ALA a 181 " (cutoff:3.500A) Proline residue: a 186 - end of helix Processing helix chain 'a' and resid 194 through 198 removed outlier: 3.582A pdb=" N ILE a 198 " --> pdb=" O GLU a 195 " (cutoff:3.500A) Processing helix chain 'a' and resid 202 through 221 Processing helix chain 'a' and resid 252 through 256 removed outlier: 3.798A pdb=" N LYS a 256 " --> pdb=" O ASP a 253 " (cutoff:3.500A) Processing helix chain 'A' and resid 10 through 15 removed outlier: 3.766A pdb=" N ASP A 13 " --> pdb=" O ALA A 10 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ARG A 14 " --> pdb=" O GLY A 11 " (cutoff:3.500A) Processing helix chain 'A' and resid 25 through 34 removed outlier: 3.691A pdb=" N PHE A 32 " --> pdb=" O VAL A 28 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N LYS A 33 " --> pdb=" O GLU A 29 " (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 107 removed outlier: 3.691A pdb=" N ALA A 93 " --> pdb=" O ASP A 89 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG A 96 " --> pdb=" O ASN A 92 " (cutoff:3.500A) Processing helix chain 'A' and resid 113 through 131 removed outlier: 3.690A pdb=" N LEU A 117 " --> pdb=" O PRO A 113 " (cutoff:3.500A) Processing helix chain 'A' and resid 174 through 190 removed outlier: 3.660A pdb=" N THR A 180 " --> pdb=" O GLN A 176 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N ASN A 181 " --> pdb=" O GLU A 177 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N PHE A 186 " --> pdb=" O LEU A 182 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LYS A 188 " --> pdb=" O ASN A 184 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER A 189 " --> pdb=" O HIS A 185 " (cutoff:3.500A) Processing helix chain 'A' and resid 198 through 215 removed outlier: 3.686A pdb=" N VAL A 202 " --> pdb=" O SER A 198 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLU A 204 " --> pdb=" O GLU A 200 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N HIS A 209 " --> pdb=" O PHE A 205 " (cutoff:3.500A) Processing helix chain 'A' and resid 237 through 252 removed outlier: 3.824A pdb=" N ALA A 247 " --> pdb=" O GLU A 243 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ALA A 249 " --> pdb=" O LEU A 245 " (cutoff:3.500A) Processing helix chain 'B' and resid 18 through 29 removed outlier: 3.627A pdb=" N THR B 26 " --> pdb=" O ASP B 22 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LYS B 29 " --> pdb=" O LEU B 25 " (cutoff:3.500A) Processing helix chain 'B' and resid 81 through 97 removed outlier: 3.659A pdb=" N LYS B 91 " --> pdb=" O ASP B 87 " (cutoff:3.500A) Processing helix chain 'B' and resid 106 through 122 removed outlier: 3.535A pdb=" N SER B 112 " --> pdb=" O LYS B 108 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLU B 120 " --> pdb=" O LYS B 116 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ALA B 121 " --> pdb=" O ILE B 117 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N THR B 122 " --> pdb=" O MET B 118 " (cutoff:3.500A) Processing helix chain 'B' and resid 167 through 178 removed outlier: 3.734A pdb=" N THR B 173 " --> pdb=" O VAL B 169 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLU B 176 " --> pdb=" O LYS B 172 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N LYS B 177 " --> pdb=" O THR B 173 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG B 178 " --> pdb=" O PHE B 174 " (cutoff:3.500A) Processing helix chain 'B' and resid 184 through 200 removed outlier: 3.695A pdb=" N HIS B 190 " --> pdb=" O GLU B 186 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE B 191 " --> pdb=" O ASP B 187 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU B 198 " --> pdb=" O LEU B 194 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N SER B 199 " --> pdb=" O THR B 195 " (cutoff:3.500A) Processing helix chain 'B' and resid 239 through 248 removed outlier: 3.855A pdb=" N ARG B 246 " --> pdb=" O GLU B 242 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLU B 248 " --> pdb=" O ASN B 244 " (cutoff:3.500A) Processing helix chain 'C' and resid 19 through 31 removed outlier: 3.930A pdb=" N GLU C 27 " --> pdb=" O GLU C 23 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N SER C 28 " --> pdb=" O TYR C 24 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ILE C 29 " --> pdb=" O ALA C 25 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N SER C 30 " --> pdb=" O LEU C 26 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N HIS C 31 " --> pdb=" O GLU C 27 " (cutoff:3.500A) Processing helix chain 'C' and resid 80 through 102 removed outlier: 4.062A pdb=" N ILE C 86 " --> pdb=" O ALA C 82 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N LEU C 87 " --> pdb=" O ASP C 83 " (cutoff:3.500A) Processing helix chain 'C' and resid 107 through 123 removed outlier: 3.899A pdb=" N ILE C 118 " --> pdb=" O ARG C 114 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS C 119 " --> pdb=" O LEU C 115 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N TYR C 122 " --> pdb=" O ILE C 118 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N THR C 123 " --> pdb=" O LYS C 119 " (cutoff:3.500A) Processing helix chain 'C' and resid 168 through 179 removed outlier: 3.522A pdb=" N THR C 174 " --> pdb=" O SER C 170 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N LEU C 175 " --> pdb=" O ALA C 171 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N MET C 178 " --> pdb=" O THR C 174 " (cutoff:3.500A) Processing helix chain 'C' and resid 185 through 200 removed outlier: 3.714A pdb=" N GLU C 191 " --> pdb=" O ASP C 187 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LEU C 192 " --> pdb=" O ASP C 188 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA C 193 " --> pdb=" O ALA C 189 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LYS C 199 " --> pdb=" O LYS C 195 " (cutoff:3.500A) Processing helix chain 'C' and resid 231 through 242 removed outlier: 3.761A pdb=" N ASP C 237 " --> pdb=" O GLN C 233 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE C 238 " --> pdb=" O GLU C 234 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LEU C 239 " --> pdb=" O ILE C 235 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL C 240 " --> pdb=" O LYS C 236 " (cutoff:3.500A) Processing helix chain 'D' and resid -223 through -211 removed outlier: 3.952A pdb=" N ALA D-217 " --> pdb=" O GLN D-221 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLU D-215 " --> pdb=" O GLU D-219 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N ALA D-214 " --> pdb=" O TYR D-218 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N VAL D-213 " --> pdb=" O ALA D-217 " (cutoff:3.500A) Processing helix chain 'D' and resid -162 through -140 removed outlier: 3.849A pdb=" N ARG D-157 " --> pdb=" O ASN D-161 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N ILE D-156 " --> pdb=" O ALA D-160 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LEU D-155 " --> pdb=" O ASP D-159 " (cutoff:3.500A) Processing helix chain 'D' and resid -135 through -117 Processing helix chain 'D' and resid -73 through -61 removed outlier: 3.876A pdb=" N LYS D -63 " --> pdb=" O GLU D -67 " (cutoff:3.500A) Processing helix chain 'D' and resid -53 through -40 removed outlier: 3.554A pdb=" N CYS D -49 " --> pdb=" O THR D -53 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N THR D -45 " --> pdb=" O CYS D -49 " (cutoff:3.500A) Processing helix chain 'D' and resid -15 through 2 removed outlier: 3.843A pdb=" N TYR D -8 " --> pdb=" O GLU D -12 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N GLN D -5 " --> pdb=" O GLN D -9 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU D -1 " --> pdb=" O GLN D -5 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN D 1 " --> pdb=" O GLU D -3 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLU D 2 " --> pdb=" O GLN D -2 " (cutoff:3.500A) Processing helix chain 'E' and resid 21 through 30 removed outlier: 3.738A pdb=" N GLU E 29 " --> pdb=" O GLU E 25 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ALA E 30 " --> pdb=" O TYR E 26 " (cutoff:3.500A) Processing helix chain 'E' and resid 82 through 104 removed outlier: 4.144A pdb=" N SER E 87 " --> pdb=" O ALA E 83 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N HIS E 99 " --> pdb=" O ALA E 95 " (cutoff:3.500A) Processing helix chain 'E' and resid 108 through 118 Processing helix chain 'E' and resid 173 through 176 Processing helix chain 'E' and resid 177 through 182 removed outlier: 3.664A pdb=" N GLU E 182 " --> pdb=" O GLY E 178 " (cutoff:3.500A) Processing helix chain 'E' and resid 192 through 207 removed outlier: 3.686A pdb=" N LEU E 198 " --> pdb=" O LYS E 194 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLN E 206 " --> pdb=" O LYS E 202 " (cutoff:3.500A) Processing helix chain 'E' and resid 232 through 248 removed outlier: 3.774A pdb=" N GLU E 245 " --> pdb=" O LYS E 241 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LYS E 246 " --> pdb=" O GLU E 242 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ALA E 248 " --> pdb=" O LYS E 244 " (cutoff:3.500A) Processing helix chain 'F' and resid 19 through 31 removed outlier: 3.914A pdb=" N ILE F 29 " --> pdb=" O ALA F 25 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N LYS F 30 " --> pdb=" O LEU F 26 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 98 removed outlier: 3.664A pdb=" N ALA F 81 " --> pdb=" O LEU F 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ARG F 82 " --> pdb=" O ALA F 78 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N VAL F 83 " --> pdb=" O PRO F 79 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU F 84 " --> pdb=" O ASP F 80 " (cutoff:3.500A) Processing helix chain 'F' and resid 104 through 121 removed outlier: 3.730A pdb=" N HIS F 110 " --> pdb=" O GLU F 106 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LYS F 115 " --> pdb=" O LEU F 111 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ALA F 116 " --> pdb=" O LEU F 112 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N LYS F 118 " --> pdb=" O ASP F 114 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N ASN F 119 " --> pdb=" O LYS F 115 " (cutoff:3.500A) Processing helix chain 'F' and resid 165 through 167 No H-bonds generated for 'chain 'F' and resid 165 through 167' Processing helix chain 'F' and resid 168 through 175 removed outlier: 4.281A pdb=" N LEU F 172 " --> pdb=" O ALA F 168 " (cutoff:3.500A) Processing helix chain 'F' and resid 175 through 180 removed outlier: 3.523A pdb=" N PHE F 179 " --> pdb=" O THR F 175 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N ILE F 180 " --> pdb=" O LEU F 176 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 175 through 180' Processing helix chain 'F' and resid 185 through 198 removed outlier: 3.634A pdb=" N GLY F 193 " --> pdb=" O LEU F 189 " (cutoff:3.500A) Processing helix chain 'F' and resid 199 through 201 No H-bonds generated for 'chain 'F' and resid 199 through 201' Processing helix chain 'F' and resid 226 through 234 removed outlier: 3.799A pdb=" N VAL F 230 " --> pdb=" O GLY F 227 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N LYS F 232 " --> pdb=" O ALA F 229 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ILE F 234 " --> pdb=" O ALA F 231 " (cutoff:3.500A) Processing helix chain 'G' and resid 21 through 30 removed outlier: 3.618A pdb=" N LYS G 29 " --> pdb=" O GLU G 25 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ALA G 30 " --> pdb=" O TYR G 26 " (cutoff:3.500A) Processing helix chain 'G' and resid 81 through 104 removed outlier: 3.814A pdb=" N LEU G 88 " --> pdb=" O ASP G 84 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N VAL G 89 " --> pdb=" O GLY G 85 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LEU G 102 " --> pdb=" O SER G 98 " (cutoff:3.500A) Processing helix chain 'G' and resid 108 through 125 removed outlier: 4.174A pdb=" N ASP G 114 " --> pdb=" O PRO G 110 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N ARG G 115 " --> pdb=" O ALA G 111 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU G 116 " --> pdb=" O PHE G 112 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N HIS G 123 " --> pdb=" O TYR G 119 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N THR G 124 " --> pdb=" O VAL G 120 " (cutoff:3.500A) Processing helix chain 'G' and resid 168 through 183 removed outlier: 3.508A pdb=" N LYS G 173 " --> pdb=" O ARG G 169 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N ALA G 174 " --> pdb=" O GLN G 170 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU G 176 " --> pdb=" O ALA G 172 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLU G 177 " --> pdb=" O LYS G 173 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N LYS G 178 " --> pdb=" O ALA G 174 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU G 179 " --> pdb=" O GLU G 175 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ASP G 181 " --> pdb=" O GLU G 177 " (cutoff:3.500A) Processing helix chain 'G' and resid 188 through 203 removed outlier: 3.527A pdb=" N VAL G 193 " --> pdb=" O ALA G 189 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS G 194 " --> pdb=" O ARG G 190 " (cutoff:3.500A) Processing helix chain 'G' and resid 204 through 207 Processing helix chain 'G' and resid 233 through 246 removed outlier: 3.962A pdb=" N GLN G 237 " --> pdb=" O GLY G 233 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N GLU G 246 " --> pdb=" O PHE G 242 " (cutoff:3.500A) Processing helix chain 'c' and resid 25 through 34 removed outlier: 3.508A pdb=" N ALA c 31 " --> pdb=" O GLN c 27 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N PHE c 32 " --> pdb=" O VAL c 28 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LYS c 33 " --> pdb=" O GLU c 29 " (cutoff:3.500A) Processing helix chain 'c' and resid 35 through 37 No H-bonds generated for 'chain 'c' and resid 35 through 37' Processing helix chain 'c' and resid 86 through 108 removed outlier: 3.751A pdb=" N ALA c 90 " --> pdb=" O PRO c 86 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ARG c 96 " --> pdb=" O ASN c 92 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ARG c 105 " --> pdb=" O ALA c 101 " (cutoff:3.500A) Processing helix chain 'c' and resid 113 through 131 removed outlier: 3.539A pdb=" N SER c 125 " --> pdb=" O MET c 121 " (cutoff:3.500A) Processing helix chain 'c' and resid 174 through 190 removed outlier: 4.022A pdb=" N HIS c 185 " --> pdb=" O ASN c 181 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N PHE c 186 " --> pdb=" O LEU c 182 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N LYS c 188 " --> pdb=" O ASN c 184 " (cutoff:3.500A) Processing helix chain 'c' and resid 198 through 215 removed outlier: 4.077A pdb=" N VAL c 202 " --> pdb=" O SER c 198 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N VAL c 203 " --> pdb=" O TRP c 199 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N THR c 208 " --> pdb=" O GLU c 204 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N HIS c 209 " --> pdb=" O PHE c 205 " (cutoff:3.500A) Processing helix chain 'c' and resid 237 through 252 removed outlier: 3.536A pdb=" N LEU c 245 " --> pdb=" O ILE c 241 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N VAL c 246 " --> pdb=" O GLU c 242 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ALA c 247 " --> pdb=" O GLU c 243 " (cutoff:3.500A) Processing helix chain 'j' and resid 18 through 30 removed outlier: 3.617A pdb=" N LEU j 25 " --> pdb=" O ILE j 21 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N THR j 26 " --> pdb=" O ASP j 22 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ALA j 27 " --> pdb=" O TYR j 23 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N VAL j 28 " --> pdb=" O ALA j 24 " (cutoff:3.500A) Processing helix chain 'j' and resid 57 through 61 removed outlier: 3.623A pdb=" N LEU j 61 " --> pdb=" O SER j 58 " (cutoff:3.500A) Processing helix chain 'j' and resid 79 through 97 removed outlier: 4.341A pdb=" N ARG j 83 " --> pdb=" O GLY j 79 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N VAL j 84 " --> pdb=" O PRO j 80 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N LEU j 85 " --> pdb=" O ASP j 81 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LYS j 91 " --> pdb=" O ASP j 87 " (cutoff:3.500A) Processing helix chain 'j' and resid 106 through 122 removed outlier: 3.765A pdb=" N SER j 112 " --> pdb=" O LYS j 108 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLU j 113 " --> pdb=" O LEU j 109 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ALA j 121 " --> pdb=" O ILE j 117 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N THR j 122 " --> pdb=" O MET j 118 " (cutoff:3.500A) Processing helix chain 'j' and resid 167 through 175 removed outlier: 3.530A pdb=" N LYS j 172 " --> pdb=" O SER j 168 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N THR j 173 " --> pdb=" O VAL j 169 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N PHE j 174 " --> pdb=" O ALA j 170 " (cutoff:3.500A) Processing helix chain 'j' and resid 184 through 200 removed outlier: 3.650A pdb=" N ILE j 189 " --> pdb=" O LEU j 185 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N HIS j 190 " --> pdb=" O GLU j 186 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N GLU j 198 " --> pdb=" O LEU j 194 " (cutoff:3.500A) Processing helix chain 'j' and resid 239 through 249 removed outlier: 3.837A pdb=" N ARG j 246 " --> pdb=" O GLU j 242 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLU j 248 " --> pdb=" O ASN j 244 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ALA j 249 " --> pdb=" O ASP j 245 " (cutoff:3.500A) Processing helix chain 'd' and resid 3 through 7 Processing helix chain 'd' and resid 19 through 31 removed outlier: 3.971A pdb=" N GLU d 27 " --> pdb=" O GLU d 23 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N SER d 28 " --> pdb=" O TYR d 24 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ILE d 29 " --> pdb=" O ALA d 25 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N SER d 30 " --> pdb=" O LEU d 26 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N HIS d 31 " --> pdb=" O GLU d 27 " (cutoff:3.500A) Processing helix chain 'd' and resid 80 through 102 removed outlier: 3.701A pdb=" N ALA d 84 " --> pdb=" O LEU d 80 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLU d 85 " --> pdb=" O THR d 81 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N ILE d 86 " --> pdb=" O ALA d 82 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N LEU d 87 " --> pdb=" O ASP d 83 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU d 99 " --> pdb=" O ALA d 95 " (cutoff:3.500A) Processing helix chain 'd' and resid 107 through 125 removed outlier: 3.575A pdb=" N ASP d 117 " --> pdb=" O ARG d 113 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ILE d 118 " --> pdb=" O ARG d 114 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N TYR d 122 " --> pdb=" O ILE d 118 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N THR d 123 " --> pdb=" O LYS d 119 " (cutoff:3.500A) Processing helix chain 'd' and resid 168 through 180 removed outlier: 3.694A pdb=" N THR d 174 " --> pdb=" O SER d 170 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N LEU d 175 " --> pdb=" O ALA d 171 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLN d 177 " --> pdb=" O GLN d 173 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N MET d 178 " --> pdb=" O THR d 174 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N ASP d 179 " --> pdb=" O LEU d 175 " (cutoff:3.500A) Processing helix chain 'd' and resid 185 through 200 removed outlier: 4.120A pdb=" N GLU d 191 " --> pdb=" O ASP d 187 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU d 192 " --> pdb=" O ASP d 188 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LYS d 199 " --> pdb=" O LYS d 195 " (cutoff:3.500A) Processing helix chain 'd' and resid 231 through 242 removed outlier: 3.857A pdb=" N LYS d 236 " --> pdb=" O PRO d 232 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ASP d 237 " --> pdb=" O GLN d 233 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEU d 239 " --> pdb=" O ILE d 235 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N VAL d 240 " --> pdb=" O LYS d 236 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N LYS d 241 " --> pdb=" O ASP d 237 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N THR d 242 " --> pdb=" O ILE d 238 " (cutoff:3.500A) Processing helix chain 'n' and resid 17 through 29 removed outlier: 3.508A pdb=" N GLU n 25 " --> pdb=" O GLU n 21 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ALA n 26 " --> pdb=" O TYR n 22 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N VAL n 27 " --> pdb=" O ALA n 23 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N LYS n 28 " --> pdb=" O LEU n 24 " (cutoff:3.500A) Processing helix chain 'n' and resid 78 through 100 removed outlier: 3.593A pdb=" N SER n 82 " --> pdb=" O LEU n 78 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ARG n 83 " --> pdb=" O ASN n 79 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N ILE n 84 " --> pdb=" O ALA n 80 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N LEU n 85 " --> pdb=" O ASP n 81 " (cutoff:3.500A) Processing helix chain 'n' and resid 105 through 123 removed outlier: 3.523A pdb=" N LEU n 109 " --> pdb=" O THR n 105 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG n 119 " --> pdb=" O GLY n 115 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N TYR n 120 " --> pdb=" O VAL n 116 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N THR n 121 " --> pdb=" O GLN n 117 " (cutoff:3.500A) Processing helix chain 'n' and resid 167 through 179 removed outlier: 4.094A pdb=" N LYS n 177 " --> pdb=" O GLU n 173 " (cutoff:3.500A) Processing helix chain 'n' and resid 188 through 199 removed outlier: 3.660A pdb=" N LEU n 194 " --> pdb=" O GLU n 190 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N THR n 195 " --> pdb=" O CYS n 191 " (cutoff:3.500A) Processing helix chain 'n' and resid 199 through 204 removed outlier: 3.638A pdb=" N GLN n 204 " --> pdb=" O LEU n 200 " (cutoff:3.500A) Processing helix chain 'n' and resid 225 through 241 removed outlier: 3.529A pdb=" N GLN n 231 " --> pdb=" O GLU n 227 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N TYR n 232 " --> pdb=" O GLU n 228 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLU n 239 " --> pdb=" O GLN n 235 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N GLN n 241 " --> pdb=" O GLU n 237 " (cutoff:3.500A) Processing helix chain 'm' and resid 21 through 29 removed outlier: 3.695A pdb=" N GLU m 29 " --> pdb=" O GLU m 25 " (cutoff:3.500A) Processing helix chain 'm' and resid 84 through 104 removed outlier: 3.661A pdb=" N MET m 88 " --> pdb=" O ASP m 84 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N HIS m 91 " --> pdb=" O SER m 87 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ASN m 100 " --> pdb=" O ALA m 96 " (cutoff:3.500A) Processing helix chain 'm' and resid 108 through 118 removed outlier: 3.530A pdb=" N SER m 115 " --> pdb=" O SER m 111 " (cutoff:3.500A) Processing helix chain 'm' and resid 119 through 122 removed outlier: 3.551A pdb=" N ARG m 122 " --> pdb=" O LEU m 119 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 119 through 122' Processing helix chain 'm' and resid 175 through 186 removed outlier: 4.495A pdb=" N ALA m 181 " --> pdb=" O GLU m 177 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N GLU m 182 " --> pdb=" O GLY m 178 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU m 183 " --> pdb=" O ALA m 179 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N LEU m 184 " --> pdb=" O GLN m 180 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N ASN m 185 " --> pdb=" O ALA m 181 " (cutoff:3.500A) Processing helix chain 'm' and resid 192 through 207 removed outlier: 3.628A pdb=" N LEU m 198 " --> pdb=" O LYS m 194 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLN m 206 " --> pdb=" O LYS m 202 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N VAL m 207 " --> pdb=" O ILE m 203 " (cutoff:3.500A) Processing helix chain 'm' and resid 232 through 248 removed outlier: 3.503A pdb=" N LYS m 246 " --> pdb=" O GLU m 242 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ALA m 248 " --> pdb=" O LYS m 244 " (cutoff:3.500A) Processing helix chain 'l' and resid 19 through 31 removed outlier: 3.874A pdb=" N ALA l 28 " --> pdb=" O TYR l 24 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N ILE l 29 " --> pdb=" O ALA l 25 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N LYS l 30 " --> pdb=" O LEU l 26 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLN l 31 " --> pdb=" O GLU l 27 " (cutoff:3.500A) Processing helix chain 'l' and resid 78 through 98 removed outlier: 3.543A pdb=" N ARG l 82 " --> pdb=" O ALA l 78 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N VAL l 83 " --> pdb=" O PRO l 79 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU l 84 " --> pdb=" O ASP l 80 " (cutoff:3.500A) Processing helix chain 'l' and resid 104 through 118 removed outlier: 3.901A pdb=" N HIS l 110 " --> pdb=" O GLU l 106 " (cutoff:3.500A) Processing helix chain 'l' and resid 164 through 175 removed outlier: 4.379A pdb=" N ALA l 168 " --> pdb=" O ARG l 164 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N TYR l 171 " --> pdb=" O GLY l 167 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ARG l 174 " --> pdb=" O THR l 170 " (cutoff:3.500A) Processing helix chain 'l' and resid 175 through 180 removed outlier: 3.725A pdb=" N PHE l 179 " --> pdb=" O THR l 175 " (cutoff:3.500A) removed outlier: 4.098A 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 199 removed outlier: 3.529A pdb=" N LEU l 189 " --> pdb=" O ASN l 185 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N GLY l 193 " --> pdb=" O LEU l 189 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU l 195 " --> pdb=" O LYS l 191 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA l 196 " --> pdb=" O ALA l 192 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLN l 199 " --> pdb=" O GLU l 195 " (cutoff:3.500A) Processing helix chain 'l' and resid 226 through 230 Processing helix chain 'k' and resid 21 through 33 removed outlier: 3.835A pdb=" N VAL k 31 " --> pdb=" O ALA k 27 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLU k 32 " --> pdb=" O VAL k 28 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ASN k 33 " --> pdb=" O LYS k 29 " (cutoff:3.500A) Processing helix chain 'k' and resid 81 through 103 removed outlier: 3.772A pdb=" N LEU k 88 " --> pdb=" O ASP k 84 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N VAL k 89 " --> pdb=" O GLY k 85 " (cutoff:3.500A) Processing helix chain 'k' and resid 108 through 126 removed outlier: 3.620A pdb=" N ASP k 114 " --> pdb=" O PRO k 110 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ARG k 115 " --> pdb=" O ALA k 111 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N HIS k 123 " --> pdb=" O TYR k 119 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N THR k 124 " --> pdb=" O VAL k 120 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N TYR k 126 " --> pdb=" O ALA k 122 " (cutoff:3.500A) Processing helix chain 'k' and resid 168 through 183 removed outlier: 3.982A pdb=" N ALA k 174 " --> pdb=" O GLN k 170 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLU k 175 " --> pdb=" O SER k 171 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LYS k 178 " --> pdb=" O ALA k 174 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N VAL k 180 " --> pdb=" O LEU k 176 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ASP k 181 " --> pdb=" O GLU k 177 " (cutoff:3.500A) Processing helix chain 'k' and resid 188 through 203 removed outlier: 3.749A pdb=" N VAL k 193 " --> pdb=" O ALA k 189 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LYS k 194 " --> pdb=" O ARG k 190 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LYS k 198 " --> pdb=" O LYS k 194 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ILE k 199 " --> pdb=" O GLN k 195 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ILE k 200 " --> pdb=" O ALA k 196 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N TYR k 201 " --> pdb=" O ALA k 197 " (cutoff:3.500A) Processing helix chain 'k' and resid 203 through 208 removed outlier: 4.352A pdb=" N ASN k 207 " --> pdb=" O ALA k 203 " (cutoff:3.500A) Processing helix chain 'k' and resid 233 through 247 removed outlier: 3.686A pdb=" N GLN k 237 " --> pdb=" O GLY k 233 " (cutoff:3.500A) Processing helix chain 'H' and resid 78 through 86 removed outlier: 3.523A pdb=" N TRP H 82 " --> pdb=" O PRO H 78 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ILE H 84 " --> pdb=" O HIS H 80 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N MET H 85 " --> pdb=" O LEU H 81 " (cutoff:3.500A) Processing helix chain 'H' and resid 207 through 211 removed outlier: 3.901A pdb=" N VAL H 211 " --> pdb=" O TYR H 208 " (cutoff:3.500A) Processing helix chain 'H' and resid 218 through 225 removed outlier: 3.758A pdb=" N VAL H 224 " --> pdb=" O LYS H 220 " (cutoff:3.500A) Processing helix chain 'H' and resid 225 through 231 removed outlier: 3.577A pdb=" N LEU H 229 " --> pdb=" O VAL H 225 " (cutoff:3.500A) Processing helix chain 'H' and resid 255 through 268 removed outlier: 3.546A pdb=" N ALA H 264 " --> pdb=" O ALA H 260 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ARG H 266 " --> pdb=" O ALA H 262 " (cutoff:3.500A) Processing helix chain 'H' and resid 285 through 301 removed outlier: 3.829A pdb=" N ARG H 289 " --> pdb=" O GLY H 285 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ARG H 292 " --> pdb=" O ALA H 288 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N LEU H 294 " --> pdb=" O MET H 290 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N PHE H 295 " --> pdb=" O VAL H 291 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N MET H 297 " --> pdb=" O GLU H 293 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ALA H 298 " --> pdb=" O LEU H 294 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ARG H 299 " --> pdb=" O PHE H 295 " (cutoff:3.500A) Processing helix chain 'H' and resid 310 through 314 removed outlier: 3.929A pdb=" N ALA H 313 " --> pdb=" O GLU H 310 " (cutoff:3.500A) Processing helix chain 'H' and resid 326 through 341 removed outlier: 3.619A pdb=" N GLN H 330 " --> pdb=" O ASP H 326 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG H 331 " --> pdb=" O ASN H 327 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N THR H 332 " --> pdb=" O GLU H 328 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N MET H 333 " --> pdb=" O VAL H 329 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU H 334 " --> pdb=" O GLN H 330 " (cutoff:3.500A) Processing helix chain 'H' and resid 381 through 394 removed outlier: 3.907A pdb=" N ASN H 387 " --> pdb=" O GLU H 383 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE H 388 " --> pdb=" O GLY H 384 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N PHE H 389 " --> pdb=" O ARG H 385 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N HIS H 392 " --> pdb=" O ILE H 388 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LYS H 394 " --> pdb=" O ARG H 390 " (cutoff:3.500A) Processing helix chain 'H' and resid 404 through 411 Processing helix chain 'H' and resid 415 through 427 removed outlier: 3.619A pdb=" N SER H 421 " --> pdb=" O ALA H 417 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N VAL H 422 " --> pdb=" O GLU H 418 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N CYS H 423 " --> pdb=" O LEU H 419 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLY H 427 " --> pdb=" O CYS H 423 " (cutoff:3.500A) Processing helix chain 'H' and resid 428 through 433 removed outlier: 4.129A pdb=" N ARG H 432 " --> pdb=" O MET H 428 " (cutoff:3.500A) Processing helix chain 'H' and resid 439 through 451 removed outlier: 3.770A pdb=" N ASP H 448 " --> pdb=" O LEU H 444 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ILE H 451 " --> pdb=" O VAL H 447 " (cutoff:3.500A) Processing helix chain 'I' and resid 76 through 81 Processing helix chain 'I' and resid 81 through 94 removed outlier: 3.532A pdb=" N LYS I 94 " --> pdb=" O GLU I 90 " (cutoff:3.500A) Processing helix chain 'I' and resid 95 through 101 Processing helix chain 'I' and resid 187 through 198 removed outlier: 4.462A pdb=" N GLU I 193 " --> pdb=" O SER I 189 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ILE I 194 " --> pdb=" O GLN I 190 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLU I 196 " --> pdb=" O GLN I 192 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N SER I 197 " --> pdb=" O GLU I 193 " (cutoff:3.500A) Processing helix chain 'I' and resid 198 through 204 removed outlier: 3.642A pdb=" N LEU I 202 " --> pdb=" O VAL I 198 " (cutoff:3.500A) Processing helix chain 'I' and resid 205 through 212 Processing helix chain 'I' and resid 228 through 241 removed outlier: 4.065A pdb=" N ALA I 233 " --> pdb=" O LYS I 229 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LYS I 234 " --> pdb=" O THR I 230 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL I 236 " --> pdb=" O LEU I 232 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ALA I 237 " --> pdb=" O ALA I 233 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASN I 238 " --> pdb=" O LYS I 234 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N GLN I 239 " --> pdb=" O ALA I 235 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N THR I 240 " --> pdb=" O VAL I 236 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N SER I 241 " --> pdb=" O ALA I 237 " (cutoff:3.500A) Processing helix chain 'I' and resid 250 through 253 removed outlier: 4.064A pdb=" N ILE I 253 " --> pdb=" O SER I 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 250 through 253' Processing helix chain 'I' and resid 258 through 274 removed outlier: 3.771A pdb=" N ARG I 262 " --> pdb=" O GLY I 258 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLN I 266 " --> pdb=" O ARG I 262 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N PHE I 268 " --> pdb=" O CYS I 264 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU I 273 " --> pdb=" O LYS I 269 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ASN I 274 " --> pdb=" O VAL I 270 " (cutoff:3.500A) Processing helix chain 'I' and resid 299 through 313 removed outlier: 3.851A pdb=" N GLN I 303 " --> pdb=" O GLU I 299 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LEU I 309 " --> pdb=" O THR I 305 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEU I 313 " --> pdb=" O LEU I 309 " (cutoff:3.500A) Processing helix chain 'I' and resid 335 through 339 Processing helix chain 'I' and resid 354 through 366 removed outlier: 3.625A pdb=" N LYS I 359 " --> pdb=" O LEU I 355 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LYS I 360 " --> pdb=" O SER I 356 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N HIS I 365 " --> pdb=" O ILE I 361 " (cutoff:3.500A) Processing helix chain 'I' and resid 376 through 384 removed outlier: 3.531A pdb=" N LEU I 380 " --> pdb=" O ASN I 376 " (cutoff:3.500A) Processing helix chain 'I' and resid 388 through 407 removed outlier: 3.547A pdb=" N GLN I 393 " --> pdb=" O GLY I 389 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU I 406 " --> pdb=" O LEU I 402 " (cutoff:3.500A) Processing helix chain 'I' and resid 412 through 426 removed outlier: 4.206A pdb=" N PHE I 416 " --> pdb=" O THR I 412 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU I 421 " --> pdb=" O LYS I 417 " (cutoff:3.500A) Processing helix chain 'J' and resid 25 through 30 Processing helix chain 'J' and resid 32 through 60 removed outlier: 3.765A pdb=" N SER J 36 " --> pdb=" O LEU J 32 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LYS J 37 " --> pdb=" O LYS J 33 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N THR J 38 " --> pdb=" O ILE J 34 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL J 41 " --> pdb=" O LYS J 37 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ALA J 46 " --> pdb=" O ARG J 42 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N GLN J 47 " --> pdb=" O ARG J 43 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU J 51 " --> pdb=" O GLN J 47 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LYS J 54 " --> pdb=" O ALA J 50 " (cutoff:3.500A) Processing helix chain 'J' and resid 60 through 66 removed outlier: 3.956A pdb=" N LEU J 64 " --> pdb=" O ASP J 60 " (cutoff:3.500A) Processing helix chain 'J' and resid 153 through 162 removed outlier: 3.897A pdb=" N GLU J 159 " --> pdb=" O LYS J 155 " (cutoff:3.500A) Processing helix chain 'J' and resid 164 through 170 removed outlier: 3.890A pdb=" N VAL J 168 " --> pdb=" O ILE J 164 " (cutoff:3.500A) Processing helix chain 'J' and resid 171 through 178 removed outlier: 3.893A pdb=" N GLU J 175 " --> pdb=" O PRO J 171 " (cutoff:3.500A) Processing helix chain 'J' and resid 195 through 206 removed outlier: 3.938A pdb=" N ALA J 203 " --> pdb=" O ALA J 199 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N HIS J 204 " --> pdb=" O ARG J 200 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N HIS J 205 " --> pdb=" O ALA J 201 " (cutoff:3.500A) Processing helix chain 'J' and resid 214 through 218 removed outlier: 3.543A pdb=" N LEU J 218 " --> pdb=" O GLY J 215 " (cutoff:3.500A) Processing helix chain 'J' and resid 227 through 240 removed outlier: 3.967A pdb=" N ARG J 231 " --> pdb=" O SER J 227 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N LEU J 233 " --> pdb=" O MET J 229 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N PHE J 234 " --> pdb=" O VAL J 230 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ARG J 238 " --> pdb=" O PHE J 234 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N HIS J 240 " --> pdb=" O MET J 236 " (cutoff:3.500A) Processing helix chain 'J' and resid 265 through 275 removed outlier: 3.862A pdb=" N LEU J 273 " --> pdb=" O GLN J 269 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU J 274 " --> pdb=" O ARG J 270 " (cutoff:3.500A) Processing helix chain 'J' and resid 275 through 280 removed outlier: 4.135A pdb=" N LEU J 279 " --> pdb=" O LEU J 275 " (cutoff:3.500A) Processing helix chain 'J' and resid 301 through 306 removed outlier: 3.783A pdb=" N LEU J 305 " --> pdb=" O ASP J 301 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ARG J 306 " --> pdb=" O PRO J 302 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 301 through 306' Processing helix chain 'J' and resid 322 through 329 removed outlier: 4.151A pdb=" N GLU J 326 " --> pdb=" O ALA J 322 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ILE J 327 " --> pdb=" O ALA J 323 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG J 329 " --> pdb=" O ALA J 325 " (cutoff:3.500A) Processing helix chain 'J' and resid 342 through 350 removed outlier: 3.589A pdb=" N VAL J 346 " --> pdb=" O ASN J 342 " (cutoff:3.500A) Processing helix chain 'J' and resid 354 through 365 removed outlier: 3.577A pdb=" N VAL J 361 " --> pdb=" O ASP J 357 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N CYS J 362 " --> pdb=" O VAL J 358 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N THR J 363 " --> pdb=" O LYS J 359 " (cutoff:3.500A) Processing helix chain 'J' and resid 366 through 373 removed outlier: 3.850A pdb=" N ARG J 371 " --> pdb=" O MET J 367 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N GLU J 372 " --> pdb=" O TYR J 368 " (cutoff:3.500A) Processing helix chain 'J' and resid 378 through 395 removed outlier: 3.865A pdb=" N PHE J 382 " --> pdb=" O THR J 378 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LEU J 384 " --> pdb=" O GLU J 380 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LYS J 392 " --> pdb=" O LYS J 388 " (cutoff:3.500A) Processing helix chain 'K' and resid 49 through 88 removed outlier: 3.809A pdb=" N LEU K 54 " --> pdb=" O LYS K 50 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLU K 55 " --> pdb=" O LEU K 51 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LYS K 56 " --> pdb=" O LYS K 52 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLU K 59 " --> pdb=" O GLU K 55 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ARG K 73 " --> pdb=" O LYS K 69 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N LYS K 76 " --> pdb=" O GLN K 72 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N ARG K 77 " --> pdb=" O ARG K 73 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU K 84 " --> pdb=" O LYS K 80 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLU K 85 " --> pdb=" O ARG K 81 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ARG K 88 " --> pdb=" O GLU K 84 " (cutoff:3.500A) Processing helix chain 'K' and resid 170 through 174 removed outlier: 4.019A pdb=" N ASP K 173 " --> pdb=" O THR K 170 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL K 174 " --> pdb=" O TYR K 171 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 170 through 174' Processing helix chain 'K' and resid 177 through 188 removed outlier: 3.971A pdb=" N GLU K 183 " --> pdb=" O MET K 179 " (cutoff:3.500A) Processing helix chain 'K' and resid 195 through 202 removed outlier: 3.974A pdb=" N GLU K 199 " --> pdb=" O ALA K 195 " (cutoff:3.500A) Processing helix chain 'K' and resid 220 through 231 removed outlier: 3.943A pdb=" N LYS K 224 " --> pdb=" O THR K 220 " (cutoff:3.500A) Processing helix chain 'K' and resid 248 through 264 removed outlier: 3.897A pdb=" N ARG K 252 " --> pdb=" O GLY K 248 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N VAL K 257 " --> pdb=" O MET K 253 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N PHE K 258 " --> pdb=" O VAL K 254 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ALA K 261 " --> pdb=" O VAL K 257 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N GLU K 263 " --> pdb=" O ARG K 259 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ASN K 264 " --> pdb=" O LEU K 260 " (cutoff:3.500A) Processing helix chain 'K' and resid 290 through 306 removed outlier: 3.614A pdb=" N ILE K 295 " --> pdb=" O GLU K 291 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU K 298 " --> pdb=" O ARG K 294 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N MET K 303 " --> pdb=" O LEU K 299 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ASP K 304 " --> pdb=" O LEU K 300 " (cutoff:3.500A) Processing helix chain 'K' and resid 320 through 324 removed outlier: 3.660A pdb=" N THR K 323 " --> pdb=" O ARG K 320 " (cutoff:3.500A) Processing helix chain 'K' and resid 325 through 330 Processing helix chain 'K' and resid 345 through 360 removed outlier: 3.795A pdb=" N ARG K 350 " --> pdb=" O ARG K 346 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU K 351 " --> pdb=" O ARG K 347 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ILE K 352 " --> pdb=" O GLU K 348 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N SER K 358 " --> pdb=" O GLY K 354 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N LYS K 359 " --> pdb=" O THR K 355 " (cutoff:3.500A) Processing helix chain 'K' and resid 368 through 374 removed outlier: 3.507A pdb=" N ILE K 372 " --> pdb=" O LEU K 368 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ILE K 373 " --> pdb=" O ASP K 369 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ARG K 374 " --> pdb=" O SER K 370 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 368 through 374' Processing helix chain 'K' and resid 379 through 397 removed outlier: 3.509A pdb=" N GLY K 391 " --> pdb=" O MET K 387 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ALA K 394 " --> pdb=" O ALA K 390 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N VAL K 395 " --> pdb=" O GLY K 391 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ARG K 396 " --> pdb=" O LEU K 392 " (cutoff:3.500A) Processing helix chain 'K' and resid 403 through 415 removed outlier: 3.785A pdb=" N LEU K 407 " --> pdb=" O LEU K 403 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU K 408 " --> pdb=" O GLN K 404 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N ALA K 412 " --> pdb=" O GLU K 408 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N THR K 413 " --> pdb=" O GLU K 409 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLN K 414 " --> pdb=" O ALA K 410 " (cutoff:3.500A) Processing helix chain 'L' and resid 68 through 77 removed outlier: 3.578A pdb=" N GLN L 73 " --> pdb=" O ARG L 69 " (cutoff:3.500A) Processing helix chain 'L' and resid 77 through 99 removed outlier: 3.738A pdb=" N ASP L 89 " --> pdb=" O GLU L 85 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N LYS L 90 " --> pdb=" O LYS L 86 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN L 99 " --> pdb=" O ILE L 95 " (cutoff:3.500A) Processing helix chain 'L' and resid 186 through 197 removed outlier: 3.503A pdb=" N ARG L 191 " --> pdb=" O THR L 187 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N GLU L 192 " --> pdb=" O GLU L 188 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N LEU L 193 " --> pdb=" O GLN L 189 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL L 196 " --> pdb=" O GLU L 192 " (cutoff:3.500A) Processing helix chain 'L' and resid 197 through 203 Processing helix chain 'L' and resid 204 through 211 removed outlier: 3.701A pdb=" N GLN L 208 " --> pdb=" O PRO L 204 " (cutoff:3.500A) Processing helix chain 'L' and resid 227 through 237 removed outlier: 4.071A pdb=" N ALA L 232 " --> pdb=" O LYS L 228 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LYS L 233 " --> pdb=" O THR L 229 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N VAL L 235 " --> pdb=" O LEU L 231 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ALA L 236 " --> pdb=" O ALA L 232 " (cutoff:3.500A) Processing helix chain 'L' and resid 257 through 267 removed outlier: 3.676A pdb=" N ARG L 261 " --> pdb=" O GLY L 257 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ILE L 263 " --> pdb=" O SER L 259 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N ARG L 264 " --> pdb=" O ALA L 260 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N PHE L 267 " --> pdb=" O ILE L 263 " (cutoff:3.500A) Processing helix chain 'L' and resid 267 through 273 removed outlier: 3.714A pdb=" N LYS L 271 " --> pdb=" O PHE L 267 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU L 272 " --> pdb=" O ALA L 268 " (cutoff:3.500A) Processing helix chain 'L' and resid 294 through 297 removed outlier: 4.469A pdb=" N ALA L 297 " --> pdb=" O GLY L 294 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 294 through 297' Processing helix chain 'L' and resid 298 through 312 removed outlier: 3.707A pdb=" N ARG L 303 " --> pdb=" O ARG L 299 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N LEU L 308 " --> pdb=" O THR L 304 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N LEU L 309 " --> pdb=" O LEU L 305 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N MET L 312 " --> pdb=" O LEU L 308 " (cutoff:3.500A) Processing helix chain 'L' and resid 334 through 339 Processing helix chain 'L' and resid 353 through 365 removed outlier: 4.343A pdb=" N GLU L 359 " --> pdb=" O ALA L 355 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ILE L 360 " --> pdb=" O GLY L 356 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N LYS L 362 " --> pdb=" O LEU L 358 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ILE L 363 " --> pdb=" O GLU L 359 " (cutoff:3.500A) Processing helix chain 'L' and resid 376 through 383 removed outlier: 3.584A pdb=" N VAL L 380 " --> pdb=" O PHE L 376 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N LYS L 381 " --> pdb=" O GLU L 377 " (cutoff:3.500A) Processing helix chain 'L' and resid 389 through 405 removed outlier: 3.675A pdb=" N GLY L 399 " --> pdb=" O ALA L 395 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N PHE L 400 " --> pdb=" O THR L 396 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ALA L 402 " --> pdb=" O ALA L 398 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N ARG L 404 " --> pdb=" O PHE L 400 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N ASP L 405 " --> pdb=" O PHE L 401 " (cutoff:3.500A) Processing helix chain 'L' and resid 411 through 426 removed outlier: 3.683A pdb=" N VAL L 422 " --> pdb=" O ALA L 418 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ALA L 423 " --> pdb=" O VAL L 419 " (cutoff:3.500A) Processing helix chain 'M' and resid 42 through 73 removed outlier: 3.630A pdb=" N LEU M 48 " --> pdb=" O PHE M 44 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N SER M 52 " --> pdb=" O LEU M 48 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N HIS M 53 " --> pdb=" O GLN M 49 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N LYS M 61 " --> pdb=" O VAL M 57 " (cutoff:3.500A) Processing helix chain 'M' and resid 179 through 183 removed outlier: 3.720A pdb=" N ASP M 182 " --> pdb=" O THR M 179 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N VAL M 183 " --> pdb=" O TYR M 180 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 179 through 183' Processing helix chain 'M' and resid 186 through 198 removed outlier: 4.384A pdb=" N GLU M 192 " --> pdb=" O LYS M 188 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLU M 195 " --> pdb=" O GLU M 191 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ALA M 196 " --> pdb=" O GLU M 192 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ILE M 197 " --> pdb=" O LEU M 193 " (cutoff:3.500A) Processing helix chain 'M' and resid 199 through 202 Processing helix chain 'M' and resid 203 through 211 removed outlier: 4.074A pdb=" N ASP M 209 " --> pdb=" O ASP M 205 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N MET M 210 " --> pdb=" O LYS M 206 " (cutoff:3.500A) Processing helix chain 'M' and resid 228 through 239 removed outlier: 3.680A pdb=" N ARG M 233 " --> pdb=" O THR M 229 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ALA M 234 " --> pdb=" O LEU M 230 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ALA M 236 " --> pdb=" O ALA M 232 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N THR M 239 " --> pdb=" O CYS M 235 " (cutoff:3.500A) Processing helix chain 'M' and resid 249 through 252 removed outlier: 3.900A pdb=" N VAL M 252 " --> pdb=" O PRO M 249 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 249 through 252' Processing helix chain 'M' and resid 257 through 271 removed outlier: 3.506A pdb=" N LEU M 262 " --> pdb=" O GLU M 258 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N VAL M 263 " --> pdb=" O GLY M 259 " (cutoff:3.500A) Processing helix chain 'M' and resid 282 through 286 Processing helix chain 'M' and resid 301 through 313 removed outlier: 3.953A pdb=" N MET M 305 " --> pdb=" O VAL M 301 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N GLU M 307 " --> pdb=" O ARG M 303 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU M 308 " --> pdb=" O THR M 304 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LEU M 312 " --> pdb=" O LEU M 308 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP M 313 " --> pdb=" O LEU M 309 " (cutoff:3.500A) Processing helix chain 'M' and resid 334 through 338 Processing helix chain 'M' and resid 353 through 365 removed outlier: 3.532A pdb=" N ARG M 357 " --> pdb=" O SER M 353 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ALA M 358 " --> pdb=" O GLU M 354 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N GLN M 359 " --> pdb=" O ASP M 355 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLN M 362 " --> pdb=" O ALA M 358 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N SER M 365 " --> pdb=" O LEU M 361 " (cutoff:3.500A) Processing helix chain 'M' and resid 375 through 382 removed outlier: 3.507A pdb=" N LEU M 379 " --> pdb=" O ASN M 375 " (cutoff:3.500A) Processing helix chain 'M' and resid 387 through 406 removed outlier: 3.501A pdb=" N VAL M 394 " --> pdb=" O GLN M 390 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N THR M 395 " --> pdb=" O LEU M 391 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ALA M 402 " --> pdb=" O ALA M 398 " (cutoff:3.500A) Processing helix chain 'M' and resid 411 through 421 removed outlier: 4.142A pdb=" N PHE M 415 " --> pdb=" O LYS M 411 " (cutoff:3.500A) Processing helix chain 'N' and resid 6 through 11 Processing helix chain 'N' and resid 12 through 15 removed outlier: 3.931A pdb=" N GLU N 15 " --> pdb=" O LEU N 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 12 through 15' Processing helix chain 'N' and resid 17 through 31 removed outlier: 3.585A pdb=" N LYS N 21 " --> pdb=" O GLN N 17 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N THR N 22 " --> pdb=" O ASP N 18 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ILE N 28 " --> pdb=" O ALA N 24 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ASN N 30 " --> pdb=" O GLU N 26 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N VAL N 31 " --> pdb=" O SER N 27 " (cutoff:3.500A) Processing helix chain 'N' and resid 35 through 48 removed outlier: 3.643A pdb=" N ILE N 39 " --> pdb=" O LEU N 35 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N SER N 40 " --> pdb=" O TRP N 36 " (cutoff:3.500A) removed outlier: 4.928A pdb=" N ASN N 41 " --> pdb=" O SER N 37 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU N 42 " --> pdb=" O GLU N 38 " (cutoff:3.500A) Proline residue: N 44 - end of helix Processing helix chain 'N' and resid 49 through 52 Processing helix chain 'N' and resid 57 through 73 removed outlier: 3.583A pdb=" N LEU N 63 " --> pdb=" O GLU N 59 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LYS N 67 " --> pdb=" O LEU N 63 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N TYR N 69 " --> pdb=" O ALA N 65 " (cutoff:3.500A) Processing helix chain 'N' and resid 75 through 82 removed outlier: 3.640A pdb=" N VAL N 79 " --> pdb=" O TYR N 75 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N LYS N 80 " --> pdb=" O GLU N 76 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N TYR N 81 " --> pdb=" O SER N 77 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ALA N 82 " --> pdb=" O ALA N 78 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 75 through 82' Processing helix chain 'N' and resid 83 through 89 removed outlier: 4.182A pdb=" N LYS N 86 " --> pdb=" O LEU N 83 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N ASP N 87 " --> pdb=" O ALA N 84 " (cutoff:3.500A) Processing helix chain 'N' and resid 97 through 118 removed outlier: 4.162A pdb=" N SER N 103 " --> pdb=" O GLU N 99 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N LYS N 115 " --> pdb=" O GLN N 111 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N GLN N 116 " --> pdb=" O GLU N 112 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N THR N 118 " --> pdb=" O SER N 114 " (cutoff:3.500A) Processing helix chain 'N' and resid 130 through 147 removed outlier: 3.604A pdb=" N ILE N 141 " --> pdb=" O PHE N 137 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA N 147 " --> pdb=" O LYS N 143 " (cutoff:3.500A) Processing helix chain 'N' and resid 149 through 157 removed outlier: 3.885A pdb=" N ALA N 153 " --> pdb=" O GLU N 149 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ALA N 157 " --> pdb=" O ALA N 153 " (cutoff:3.500A) Processing helix chain 'N' and resid 162 through 173 removed outlier: 4.230A pdb=" N ILE N 166 " --> pdb=" O ARG N 162 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU N 167 " --> pdb=" O LEU N 163 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LYS N 171 " --> pdb=" O GLU N 167 " (cutoff:3.500A) Processing helix chain 'N' and resid 179 through 196 removed outlier: 3.568A pdb=" N LYS N 184 " --> pdb=" O SER N 180 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ILE N 194 " --> pdb=" O LEU N 190 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N THR N 195 " --> pdb=" O THR N 191 " (cutoff:3.500A) Processing helix chain 'N' and resid 199 through 216 removed outlier: 3.796A pdb=" N ARG N 203 " --> pdb=" O ASN N 199 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N SER N 205 " --> pdb=" O LYS N 201 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG N 208 " --> pdb=" O SER N 204 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ASP N 212 " --> pdb=" O ARG N 208 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N PHE N 213 " --> pdb=" O LYS N 209 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N LEU N 214 " --> pdb=" O SER N 210 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASN N 216 " --> pdb=" O ASP N 212 " (cutoff:3.500A) Processing helix chain 'N' and resid 221 through 233 removed outlier: 3.544A pdb=" N LEU N 225 " --> pdb=" O ASP N 221 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N VAL N 229 " --> pdb=" O LEU N 225 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASN N 231 " --> pdb=" O LYS N 227 " (cutoff:3.500A) Processing helix chain 'N' and resid 235 through 245 removed outlier: 3.582A pdb=" N GLN N 240 " --> pdb=" O GLY N 236 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU N 241 " --> pdb=" O LEU N 237 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N PHE N 242 " --> pdb=" O ALA N 238 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS N 244 " --> pdb=" O GLN N 240 " (cutoff:3.500A) Processing helix chain 'N' and resid 250 through 255 removed outlier: 3.911A pdb=" N ALA N 255 " --> pdb=" O GLU N 251 " (cutoff:3.500A) Processing helix chain 'N' and resid 255 through 265 removed outlier: 4.204A pdb=" N PHE N 259 " --> pdb=" O ALA N 255 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N ASP N 260 " --> pdb=" O GLN N 256 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU N 261 " --> pdb=" O ILE N 257 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N VAL N 262 " --> pdb=" O ALA N 258 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N SER N 263 " --> pdb=" O PHE N 259 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N SER N 264 " --> pdb=" O ASP N 260 " (cutoff:3.500A) Processing helix chain 'N' and resid 266 through 280 removed outlier: 3.559A pdb=" N LEU N 273 " --> pdb=" O LEU N 269 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL N 274 " --> pdb=" O LEU N 270 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU N 277 " --> pdb=" O LEU N 273 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N THR N 278 " --> pdb=" O VAL N 274 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N ALA N 279 " --> pdb=" O THR N 275 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLN N 280 " --> pdb=" O GLU N 276 " (cutoff:3.500A) Processing helix chain 'N' and resid 283 through 285 No H-bonds generated for 'chain 'N' and resid 283 through 285' Processing helix chain 'N' and resid 286 through 292 removed outlier: 3.853A pdb=" N LEU N 290 " --> pdb=" O LEU N 286 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N SER N 291 " --> pdb=" O LEU N 287 " (cutoff:3.500A) Processing helix chain 'N' and resid 294 through 306 removed outlier: 3.504A pdb=" N TYR N 298 " --> pdb=" O PRO N 294 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N TYR N 299 " --> pdb=" O THR N 295 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ASN N 300 " --> pdb=" O CYS N 296 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N THR N 301 " --> pdb=" O ASP N 297 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE N 302 " --> pdb=" O TYR N 298 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU N 304 " --> pdb=" O ASN N 300 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ASN N 306 " --> pdb=" O PHE N 302 " (cutoff:3.500A) Processing helix chain 'N' and resid 311 through 319 removed outlier: 3.830A pdb=" N ASN N 315 " --> pdb=" O ILE N 311 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N SER N 317 " --> pdb=" O LEU N 313 " (cutoff:3.500A) Processing helix chain 'N' and resid 327 through 340 removed outlier: 4.004A pdb=" N ALA N 331 " --> pdb=" O LEU N 327 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N SER N 333 " --> pdb=" O HIS N 329 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N VAL N 334 " --> pdb=" O THR N 330 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N PHE N 338 " --> pdb=" O VAL N 334 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N MET N 339 " --> pdb=" O ALA N 335 " (cutoff:3.500A) Processing helix chain 'N' and resid 353 through 359 Processing helix chain 'N' and resid 360 through 369 removed outlier: 4.061A pdb=" N THR N 366 " --> pdb=" O TRP N 362 " (cutoff:3.500A) Processing helix chain 'N' and resid 369 through 375 removed outlier: 4.102A pdb=" N VAL N 373 " --> pdb=" O ALA N 369 " (cutoff:3.500A) Processing helix chain 'N' and resid 381 through 386 removed outlier: 3.705A pdb=" N MET N 386 " --> pdb=" O GLY N 382 " (cutoff:3.500A) Processing helix chain 'N' and resid 397 through 412 removed outlier: 4.265A pdb=" N LYS N 401 " --> pdb=" O SER N 397 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLY N 407 " --> pdb=" O GLY N 403 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLY N 409 " --> pdb=" O LEU N 405 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N LEU N 410 " --> pdb=" O TYR N 406 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ILE N 411 " --> pdb=" O GLY N 407 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N TYR N 412 " --> pdb=" O LEU N 408 " (cutoff:3.500A) Processing helix chain 'N' and resid 416 through 433 removed outlier: 4.415A pdb=" N ASP N 421 " --> pdb=" O ARG N 417 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N TYR N 422 " --> pdb=" O ASP N 418 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ASN N 425 " --> pdb=" O ASP N 421 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ILE N 426 " --> pdb=" O TYR N 422 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ILE N 427 " --> pdb=" O LEU N 423 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N GLY N 432 " --> pdb=" O VAL N 428 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N THR N 433 " --> pdb=" O GLU N 429 " (cutoff:3.500A) Processing helix chain 'N' and resid 436 through 454 removed outlier: 3.509A pdb=" N VAL N 441 " --> pdb=" O GLU N 437 " (cutoff:3.500A) Processing helix chain 'N' and resid 459 through 466 removed outlier: 3.512A pdb=" N TYR N 463 " --> pdb=" O ASN N 459 " (cutoff:3.500A) Processing helix chain 'N' and resid 466 through 472 removed outlier: 4.053A pdb=" N LEU N 470 " --> pdb=" O LEU N 466 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N TYR N 471 " --> pdb=" O LYS N 467 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ASN N 472 " --> pdb=" O GLU N 468 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 466 through 472' Processing helix chain 'N' and resid 474 through 488 removed outlier: 4.481A pdb=" N ALA N 480 " --> pdb=" O THR N 476 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA N 481 " --> pdb=" O SER N 477 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N LEU N 483 " --> pdb=" O GLU N 479 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N MET N 485 " --> pdb=" O ALA N 481 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLY N 486 " --> pdb=" O ALA N 482 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N CYS N 488 " --> pdb=" O GLY N 484 " (cutoff:3.500A) Processing helix chain 'N' and resid 495 through 507 removed outlier: 4.215A pdb=" N HIS N 499 " --> pdb=" O PRO N 495 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP N 500 " --> pdb=" O GLU N 496 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLN N 506 " --> pdb=" O PHE N 502 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLU N 507 " --> pdb=" O THR N 503 " (cutoff:3.500A) Processing helix chain 'N' and resid 510 through 525 removed outlier: 3.920A pdb=" N ALA N 522 " --> pdb=" O ALA N 518 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU N 523 " --> pdb=" O VAL N 519 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ASN N 525 " --> pdb=" O LEU N 521 " (cutoff:3.500A) Processing helix chain 'N' and resid 528 through 531 Processing helix chain 'N' and resid 532 through 542 removed outlier: 3.578A pdb=" N LYS N 538 " --> pdb=" O ASP N 534 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N SER N 542 " --> pdb=" O LYS N 538 " (cutoff:3.500A) Processing helix chain 'N' and resid 544 through 559 removed outlier: 4.293A pdb=" N ALA N 552 " --> pdb=" O ARG N 548 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N PHE N 553 " --> pdb=" O TYR N 549 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ILE N 555 " --> pdb=" O GLY N 551 " (cutoff:3.500A) Processing helix chain 'N' and resid 564 through 578 removed outlier: 3.679A pdb=" N VAL N 568 " --> pdb=" O ASN N 564 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N LYS N 569 " --> pdb=" O ASN N 565 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG N 570 " --> pdb=" O SER N 566 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA N 575 " --> pdb=" O LEU N 571 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N VAL N 576 " --> pdb=" O LEU N 572 " (cutoff:3.500A) Processing helix chain 'N' and resid 580 through 590 removed outlier: 3.872A pdb=" N VAL N 588 " --> pdb=" O ARG N 584 " (cutoff:3.500A) Processing helix chain 'N' and resid 590 through 595 removed outlier: 3.805A pdb=" N VAL N 594 " --> pdb=" O ALA N 590 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LEU N 595 " --> pdb=" O LEU N 591 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 590 through 595' Processing helix chain 'N' and resid 601 through 610 removed outlier: 3.757A pdb=" N ILE N 605 " --> pdb=" O THR N 601 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N LEU N 608 " --> pdb=" O ARG N 604 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N LEU N 609 " --> pdb=" O ILE N 605 " (cutoff:3.500A) Processing helix chain 'N' and resid 614 through 625 removed outlier: 3.611A pdb=" N GLY N 620 " --> pdb=" O HIS N 616 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N PHE N 623 " --> pdb=" O CYS N 619 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N LEU N 625 " --> pdb=" O THR N 621 " (cutoff:3.500A) Processing helix chain 'N' and resid 628 through 632 removed outlier: 3.740A pdb=" N GLY N 631 " --> pdb=" O ALA N 628 " (cutoff:3.500A) Processing helix chain 'N' and resid 634 through 646 removed outlier: 3.587A pdb=" N ILE N 638 " --> pdb=" O LEU N 634 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ASP N 639 " --> pdb=" O GLN N 635 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N VAL N 640 " --> pdb=" O SER N 636 " (cutoff:3.500A) Proline residue: N 643 - end of helix Processing helix chain 'N' and resid 649 through 664 removed outlier: 3.541A pdb=" N ARG N 653 " --> pdb=" O VAL N 649 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ILE N 658 " --> pdb=" O GLN N 654 " (cutoff:3.500A) Processing helix chain 'N' and resid 674 through 688 removed outlier: 3.543A pdb=" N PHE N 682 " --> pdb=" O ILE N 678 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N LEU N 683 " --> pdb=" O ASN N 679 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N ILE N 686 " --> pdb=" O PHE N 682 " (cutoff:3.500A) Processing helix chain 'N' and resid 696 through 707 removed outlier: 3.935A pdb=" N CYS N 700 " --> pdb=" O LYS N 696 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLN N 703 " --> pdb=" O ALA N 699 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLY N 704 " --> pdb=" O CYS N 700 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N MET N 706 " --> pdb=" O ALA N 702 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N ASN N 707 " --> pdb=" O GLN N 703 " (cutoff:3.500A) Processing helix chain 'N' and resid 708 through 711 Processing helix chain 'N' and resid 726 through 737 removed outlier: 3.816A pdb=" N MET N 735 " --> pdb=" O VAL N 731 " (cutoff:3.500A) Processing helix chain 'N' and resid 744 through 751 removed outlier: 3.532A pdb=" N HIS N 747 " --> pdb=" O PRO N 744 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER N 750 " --> pdb=" O HIS N 747 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LEU N 751 " --> pdb=" O PHE N 748 " (cutoff:3.500A) Processing helix chain 'N' and resid 920 through 925 removed outlier: 3.556A pdb=" N LYS N 924 " --> pdb=" O VAL N 920 " (cutoff:3.500A) Processing helix chain 'O' and resid 2 through 14 removed outlier: 3.841A pdb=" N ASP O 8 " --> pdb=" O ASN O 4 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N THR O 9 " --> pdb=" O HIS O 5 " (cutoff:3.500A) Processing helix chain 'O' and resid 27 through 34 removed outlier: 3.666A pdb=" N LYS O 31 " --> pdb=" O GLU O 27 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N TYR O 33 " --> pdb=" O PHE O 29 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLU O 34 " --> pdb=" O GLU O 30 " (cutoff:3.500A) Processing helix chain 'O' and resid 45 through 50 removed outlier: 3.972A pdb=" N PHE O 49 " --> pdb=" O LEU O 45 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASP O 50 " --> pdb=" O THR O 46 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 45 through 50' Processing helix chain 'O' and resid 51 through 55 removed outlier: 4.305A pdb=" N SER O 54 " --> pdb=" O ASP O 51 " (cutoff:3.500A) Processing helix chain 'O' and resid 58 through 65 removed outlier: 3.921A pdb=" N ASN O 64 " --> pdb=" O ARG O 60 " (cutoff:3.500A) Processing helix chain 'O' and resid 65 through 70 removed outlier: 3.777A pdb=" N PHE O 69 " --> pdb=" O PHE O 65 " (cutoff:3.500A) Processing helix chain 'O' and resid 81 through 84 Processing helix chain 'O' and resid 85 through 90 removed outlier: 4.240A pdb=" N SER O 89 " --> pdb=" O SER O 85 " (cutoff:3.500A) Processing helix chain 'O' and resid 94 through 103 removed outlier: 4.424A pdb=" N TYR O 98 " --> pdb=" O GLU O 94 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LEU O 99 " --> pdb=" O SER O 95 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ASP O 100 " --> pdb=" O LEU O 96 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU O 102 " --> pdb=" O TYR O 98 " (cutoff:3.500A) Processing helix chain 'O' and resid 126 through 137 removed outlier: 4.130A pdb=" N ASP O 130 " --> pdb=" O ILE O 126 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ALA O 134 " --> pdb=" O ASP O 130 " (cutoff:3.500A) Processing helix chain 'O' and resid 143 through 160 removed outlier: 3.798A pdb=" N LEU O 149 " --> pdb=" O LYS O 145 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N ASP O 152 " --> pdb=" O ASP O 148 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N LEU O 153 " --> pdb=" O LEU O 149 " (cutoff:3.500A) Processing helix chain 'O' and resid 166 through 179 removed outlier: 4.010A pdb=" N SER O 170 " --> pdb=" O ARG O 166 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N THR O 174 " --> pdb=" O SER O 170 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ASN O 175 " --> pdb=" O PHE O 171 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLN O 177 " --> pdb=" O SER O 173 " (cutoff:3.500A) Processing helix chain 'O' and resid 185 through 198 removed outlier: 3.527A pdb=" N LEU O 194 " --> pdb=" O TYR O 190 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N THR O 198 " --> pdb=" O LEU O 194 " (cutoff:3.500A) Processing helix chain 'O' and resid 206 through 224 removed outlier: 3.654A pdb=" N ARG O 210 " --> pdb=" O THR O 206 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLN O 212 " --> pdb=" O ALA O 208 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N TYR O 215 " --> pdb=" O GLN O 211 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N ASP O 216 " --> pdb=" O GLN O 212 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ILE O 219 " --> pdb=" O TYR O 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU O 222 " --> pdb=" O SER O 218 " (cutoff:3.500A) Processing helix chain 'O' and resid 230 through 236 removed outlier: 3.545A pdb=" N LEU O 234 " --> pdb=" O PHE O 230 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N HIS O 235 " --> pdb=" O GLY O 231 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N HIS O 236 " --> pdb=" O GLU O 232 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 230 through 236' Processing helix chain 'O' and resid 238 through 242 Processing helix chain 'O' and resid 248 through 261 removed outlier: 4.079A pdb=" N PHE O 252 " --> pdb=" O TYR O 248 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N LEU O 255 " --> pdb=" O LEU O 251 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N ASN O 256 " --> pdb=" O PHE O 252 " (cutoff:3.500A) Processing helix chain 'O' and resid 262 through 270 removed outlier: 4.003A pdb=" N PHE O 266 " --> pdb=" O ASP O 262 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASP O 267 " --> pdb=" O PHE O 263 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER O 268 " --> pdb=" O ASP O 264 " (cutoff:3.500A) Processing helix chain 'O' and resid 271 through 276 removed outlier: 3.586A pdb=" N LYS O 276 " --> pdb=" O VAL O 272 " (cutoff:3.500A) Processing helix chain 'O' and resid 277 through 284 removed outlier: 3.554A pdb=" N ALA O 281 " --> pdb=" O ILE O 277 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLN O 282 " --> pdb=" O PRO O 278 " (cutoff:3.500A) Processing helix chain 'O' and resid 285 through 301 removed outlier: 3.769A pdb=" N GLN O 289 " --> pdb=" O SER O 285 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N LYS O 290 " --> pdb=" O PHE O 286 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ILE O 291 " --> pdb=" O LEU O 287 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ILE O 297 " --> pdb=" O LEU O 293 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU O 298 " --> pdb=" O MET O 294 " (cutoff:3.500A) Processing helix chain 'O' and resid 309 through 318 removed outlier: 3.606A pdb=" N ILE O 313 " --> pdb=" O SER O 309 " (cutoff:3.500A) Processing helix chain 'O' and resid 320 through 334 removed outlier: 3.923A pdb=" N GLU O 325 " --> pdb=" O LYS O 321 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N HIS O 326 " --> pdb=" O ASP O 322 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N VAL O 328 " --> pdb=" O VAL O 324 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N MET O 329 " --> pdb=" O GLU O 325 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ALA O 331 " --> pdb=" O LEU O 327 " (cutoff:3.500A) Processing helix chain 'O' and resid 361 through 387 removed outlier: 3.849A pdb=" N LYS O 365 " --> pdb=" O ASP O 361 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ASP O 368 " --> pdb=" O THR O 364 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ARG O 369 " --> pdb=" O LYS O 365 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LYS O 383 " --> pdb=" O LYS O 379 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N MET O 384 " --> pdb=" O LEU O 380 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLU O 385 " --> pdb=" O GLY O 381 " (cutoff:3.500A) Processing helix chain 'P' and resid 15 through 19 removed outlier: 3.505A pdb=" N GLU P 19 " --> pdb=" O ILE P 16 " (cutoff:3.500A) Processing helix chain 'P' and resid 21 through 25 removed outlier: 3.536A pdb=" N ILE P 24 " --> pdb=" O PHE P 21 " (cutoff:3.500A) Processing helix chain 'P' and resid 30 through 45 removed outlier: 3.576A pdb=" N LEU P 36 " --> pdb=" O CYS P 32 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU P 40 " --> pdb=" O LEU P 36 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL P 41 " --> pdb=" O ASP P 37 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LYS P 44 " --> pdb=" O LEU P 40 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N LYS P 45 " --> pdb=" O VAL P 41 " (cutoff:3.500A) Processing helix chain 'P' and resid 55 through 66 removed outlier: 3.851A pdb=" N LEU P 59 " --> pdb=" O SER P 55 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N ILE P 62 " --> pdb=" O VAL P 58 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N VAL P 63 " --> pdb=" O LEU P 59 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ASP P 64 " --> pdb=" O ALA P 60 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LEU P 66 " --> pdb=" O ILE P 62 " (cutoff:3.500A) Processing helix chain 'P' and resid 71 through 85 removed outlier: 4.103A pdb=" N LEU P 75 " --> pdb=" O LYS P 71 " (cutoff:3.500A) Processing helix chain 'P' and resid 91 through 108 removed outlier: 3.912A pdb=" N TYR P 95 " --> pdb=" O LEU P 91 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N GLN P 98 " --> pdb=" O GLN P 94 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N GLU P 102 " --> pdb=" O GLN P 98 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N TYR P 103 " --> pdb=" O LYS P 99 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N LEU P 104 " --> pdb=" O VAL P 100 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N LYS P 105 " --> pdb=" O MET P 101 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N SER P 106 " --> pdb=" O GLU P 102 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYS P 108 " --> pdb=" O LEU P 104 " (cutoff:3.500A) Processing helix chain 'P' and resid 110 through 122 removed outlier: 4.482A pdb=" N THR P 114 " --> pdb=" O LEU P 110 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N ILE P 116 " --> pdb=" O LEU P 112 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N SER P 117 " --> pdb=" O ASN P 113 " (cutoff:3.500A) Processing helix chain 'P' and resid 122 through 127 removed outlier: 3.774A pdb=" N THR P 126 " --> pdb=" O ILE P 122 " (cutoff:3.500A) Processing helix chain 'P' and resid 135 through 151 Processing helix chain 'P' and resid 152 through 164 removed outlier: 3.701A pdb=" N ALA P 156 " --> pdb=" O LYS P 152 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA P 157 " --> pdb=" O ILE P 153 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ILE P 159 " --> pdb=" O GLU P 155 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N LEU P 160 " --> pdb=" O ALA P 156 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N GLU P 162 " --> pdb=" O ASP P 158 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU P 163 " --> pdb=" O ILE P 159 " (cutoff:3.500A) Processing helix chain 'P' and resid 173 through 191 removed outlier: 3.525A pdb=" N ILE P 177 " --> pdb=" O MET P 173 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLN P 178 " --> pdb=" O SER P 174 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N GLN P 183 " --> pdb=" O PHE P 179 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N MET P 184 " --> pdb=" O ILE P 180 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU P 185 " --> pdb=" O LEU P 181 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ILE P 188 " --> pdb=" O MET P 184 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU P 189 " --> pdb=" O GLU P 185 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLY P 191 " --> pdb=" O SER P 187 " (cutoff:3.500A) Processing helix chain 'P' and resid 194 through 200 removed outlier: 4.212A pdb=" N VAL P 198 " --> pdb=" O SER P 194 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N LEU P 199 " --> pdb=" O GLN P 195 " (cutoff:3.500A) Processing helix chain 'P' and resid 202 through 207 Processing helix chain 'P' and resid 213 through 232 removed outlier: 3.549A pdb=" N LEU P 218 " --> pdb=" O GLU P 214 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N GLU P 219 " --> pdb=" O SER P 215 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N TYR P 220 " --> pdb=" O LEU P 216 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N ASN P 222 " --> pdb=" O LEU P 218 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU P 224 " --> pdb=" O TYR P 220 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N VAL P 225 " --> pdb=" O TYR P 221 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N SER P 228 " --> pdb=" O LEU P 224 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N HIS P 230 " --> pdb=" O LYS P 226 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LYS P 231 " --> pdb=" O ILE P 227 " (cutoff:3.500A) Processing helix chain 'P' and resid 236 through 247 removed outlier: 3.744A pdb=" N TYR P 240 " --> pdb=" O GLU P 236 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LEU P 241 " --> pdb=" O VAL P 237 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLN P 242 " --> pdb=" O ALA P 238 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ILE P 244 " --> pdb=" O TYR P 240 " (cutoff:3.500A) Processing helix chain 'P' and resid 253 through 258 removed outlier: 3.586A pdb=" N LYS P 258 " --> pdb=" O GLU P 254 " (cutoff:3.500A) Processing helix chain 'P' and resid 259 through 271 removed outlier: 3.920A pdb=" N HIS P 263 " --> pdb=" O PRO P 259 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ILE P 264 " --> pdb=" O VAL P 260 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N TYR P 266 " --> pdb=" O SER P 262 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU P 268 " --> pdb=" O ILE P 264 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N VAL P 269 " --> pdb=" O VAL P 265 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LEU P 270 " --> pdb=" O TYR P 266 " (cutoff:3.500A) Processing helix chain 'P' and resid 276 through 282 removed outlier: 3.584A pdb=" N LEU P 280 " --> pdb=" O LEU P 276 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ILE P 281 " --> pdb=" O GLN P 277 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N HIS P 282 " --> pdb=" O ASN P 278 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 276 through 282' Processing helix chain 'P' and resid 283 through 288 removed outlier: 3.947A pdb=" N ASP P 287 " --> pdb=" O LYS P 283 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ASN P 288 " --> pdb=" O ILE P 284 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 283 through 288' Processing helix chain 'P' and resid 290 through 301 removed outlier: 3.572A pdb=" N GLU P 294 " --> pdb=" O LEU P 290 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LYS P 301 " --> pdb=" O GLU P 297 " (cutoff:3.500A) Processing helix chain 'P' and resid 301 through 306 removed outlier: 4.377A pdb=" N THR P 305 " --> pdb=" O LYS P 301 " (cutoff:3.500A) Processing helix chain 'P' and resid 310 through 316 Processing helix chain 'P' and resid 333 through 356 removed outlier: 4.319A pdb=" N ASP P 340 " --> pdb=" O HIS P 336 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N LEU P 341 " --> pdb=" O HIS P 337 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLN P 342 " --> pdb=" O TRP P 338 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N LYS P 343 " --> pdb=" O GLU P 339 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N VAL P 352 " --> pdb=" O HIS P 348 " (cutoff:3.500A) Processing helix chain 'P' and resid 362 through 370 Processing helix chain 'P' and resid 372 through 386 removed outlier: 3.564A pdb=" N GLU P 377 " --> pdb=" O GLU P 373 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N TYR P 379 " --> pdb=" O GLN P 375 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN P 385 " --> pdb=" O SER P 381 " (cutoff:3.500A) Processing helix chain 'P' and resid 407 through 436 removed outlier: 4.549A pdb=" N THR P 434 " --> pdb=" O GLY P 430 " (cutoff:3.500A) Processing helix chain 'P' and resid 436 through 441 Processing helix chain 'Q' and resid 3 through 18 removed outlier: 3.639A pdb=" N LYS Q 7 " --> pdb=" O LEU Q 3 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU Q 10 " --> pdb=" O SER Q 6 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ARG Q 13 " --> pdb=" O GLU Q 9 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N VAL Q 15 " --> pdb=" O ALA Q 11 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N ASN Q 16 " --> pdb=" O ARG Q 12 " (cutoff:3.500A) Processing helix chain 'Q' and resid 19 through 29 removed outlier: 4.055A pdb=" N ALA Q 23 " --> pdb=" O GLN Q 19 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL Q 26 " --> pdb=" O GLU Q 22 " (cutoff:3.500A) Processing helix chain 'Q' and resid 50 through 63 removed outlier: 3.665A pdb=" N ILE Q 58 " --> pdb=" O GLN Q 54 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLN Q 63 " --> pdb=" O LEU Q 59 " (cutoff:3.500A) Processing helix chain 'Q' and resid 64 through 69 removed outlier: 3.903A pdb=" N MET Q 68 " --> pdb=" O LEU Q 64 " (cutoff:3.500A) Processing helix chain 'Q' and resid 72 through 75 removed outlier: 3.815A pdb=" N ARG Q 75 " --> pdb=" O ASP Q 72 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 72 through 75' Processing helix chain 'Q' and resid 76 through 85 removed outlier: 3.598A pdb=" N HIS Q 80 " --> pdb=" O GLU Q 76 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N SER Q 81 " --> pdb=" O PHE Q 77 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N THR Q 82 " --> pdb=" O ILE Q 78 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N GLU Q 83 " --> pdb=" O PRO Q 79 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N TYR Q 84 " --> pdb=" O HIS Q 80 " (cutoff:3.500A) Processing helix chain 'Q' and resid 89 through 91 No H-bonds generated for 'chain 'Q' and resid 89 through 91' Processing helix chain 'Q' and resid 92 through 105 removed outlier: 3.769A pdb=" N LEU Q 100 " --> pdb=" O VAL Q 96 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N ILE Q 101 " --> pdb=" O LEU Q 97 " (cutoff:3.500A) Processing helix chain 'Q' and resid 110 through 128 removed outlier: 3.573A pdb=" N CYS Q 118 " --> pdb=" O GLN Q 114 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N PHE Q 124 " --> pdb=" O LYS Q 120 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ALA Q 125 " --> pdb=" O SER Q 121 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLU Q 128 " --> pdb=" O PHE Q 124 " (cutoff:3.500A) Processing helix chain 'Q' and resid 131 through 149 removed outlier: 3.522A pdb=" N LYS Q 140 " --> pdb=" O SER Q 136 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLN Q 147 " --> pdb=" O THR Q 143 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LYS Q 148 " --> pdb=" O LEU Q 144 " (cutoff:3.500A) Processing helix chain 'Q' and resid 150 through 166 removed outlier: 3.514A pdb=" N SER Q 154 " --> pdb=" O GLN Q 150 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N LEU Q 157 " --> pdb=" O ASP Q 153 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLU Q 164 " --> pdb=" O ASP Q 160 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LYS Q 166 " --> pdb=" O LEU Q 162 " (cutoff:3.500A) Processing helix chain 'Q' and resid 173 through 188 removed outlier: 3.584A pdb=" N VAL Q 177 " --> pdb=" O SER Q 173 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N LYS Q 187 " --> pdb=" O LYS Q 183 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU Q 188 " --> pdb=" O VAL Q 184 " (cutoff:3.500A) Processing helix chain 'Q' and resid 190 through 208 removed outlier: 3.677A pdb=" N SER Q 194 " --> pdb=" O ASN Q 190 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ALA Q 204 " --> pdb=" O ALA Q 200 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASN Q 206 " --> pdb=" O ARG Q 202 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N SER Q 207 " --> pdb=" O THR Q 203 " (cutoff:3.500A) Processing helix chain 'Q' and resid 211 through 225 removed outlier: 3.644A pdb=" N GLY Q 223 " --> pdb=" O ASP Q 219 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ILE Q 224 " --> pdb=" O LEU Q 220 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU Q 225 " --> pdb=" O MET Q 221 " (cutoff:3.500A) Processing helix chain 'Q' and resid 226 through 228 No H-bonds generated for 'chain 'Q' and resid 226 through 228' Processing helix chain 'Q' and resid 231 through 250 removed outlier: 3.941A pdb=" N ALA Q 235 " --> pdb=" O ASP Q 231 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N SER Q 237 " --> pdb=" O LYS Q 233 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N TYR Q 238 " --> pdb=" O THR Q 234 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLU Q 244 " --> pdb=" O PHE Q 240 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N SER Q 245 " --> pdb=" O GLU Q 241 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N THR Q 250 " --> pdb=" O TYR Q 246 " (cutoff:3.500A) Processing helix chain 'Q' and resid 251 through 253 No H-bonds generated for 'chain 'Q' and resid 251 through 253' Processing helix chain 'Q' and resid 254 through 272 removed outlier: 4.034A pdb=" N ALA Q 258 " --> pdb=" O SER Q 254 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU Q 266 " --> pdb=" O LEU Q 262 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N MET Q 271 " --> pdb=" O LEU Q 267 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU Q 272 " --> pdb=" O SER Q 268 " (cutoff:3.500A) Processing helix chain 'Q' and resid 275 through 283 removed outlier: 4.255A pdb=" N ILE Q 281 " --> pdb=" O ASP Q 277 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LEU Q 282 " --> pdb=" O VAL Q 278 " (cutoff:3.500A) Processing helix chain 'Q' and resid 284 through 289 removed outlier: 4.077A pdb=" N LYS Q 288 " --> pdb=" O ALA Q 284 " (cutoff:3.500A) Processing helix chain 'Q' and resid 293 through 309 removed outlier: 3.997A pdb=" N MET Q 299 " --> pdb=" O GLY Q 295 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N LYS Q 300 " --> pdb=" O ILE Q 296 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA Q 301 " --> pdb=" O ASP Q 297 " (cutoff:3.500A) Processing helix chain 'Q' and resid 310 through 321 removed outlier: 3.625A pdb=" N PHE Q 314 " --> pdb=" O SER Q 310 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ALA Q 317 " --> pdb=" O ASP Q 313 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LYS Q 319 " --> pdb=" O ASN Q 315 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLN Q 320 " --> pdb=" O THR Q 316 " (cutoff:3.500A) Processing helix chain 'Q' and resid 324 through 327 Processing helix chain 'Q' and resid 328 through 351 removed outlier: 3.999A pdb=" N SER Q 333 " --> pdb=" O GLU Q 329 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N HIS Q 334 " --> pdb=" O LEU Q 330 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N PHE Q 335 " --> pdb=" O THR Q 331 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ALA Q 337 " --> pdb=" O SER Q 333 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N ASP Q 340 " --> pdb=" O ASN Q 336 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N CYS Q 348 " --> pdb=" O GLU Q 344 " (cutoff:3.500A) removed outlier: 3.779A 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 removed outlier: 3.601A pdb=" N GLN Q 379 " --> pdb=" O GLY Q 375 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N MET Q 380 " --> pdb=" O LYS Q 376 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ILE Q 381 " --> pdb=" O LEU Q 377 " (cutoff:3.500A) Processing helix chain 'Q' and resid 409 through 424 removed outlier: 3.502A pdb=" N GLU Q 414 " --> pdb=" O ASP Q 410 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU Q 415 " --> pdb=" O SER Q 411 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLN Q 418 " --> pdb=" O GLU Q 414 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N LYS Q 421 " --> pdb=" O GLY Q 417 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ASP Q 424 " --> pdb=" O ASN Q 420 " (cutoff:3.500A) Processing helix chain 'Q' and resid 425 through 431 removed outlier: 4.223A pdb=" N LYS Q 429 " --> pdb=" O GLN Q 425 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N SER Q 431 " --> pdb=" O PHE Q 427 " (cutoff:3.500A) Processing helix chain 'R' and resid 28 through 33 removed outlier: 4.308A pdb=" N LEU R 33 " --> pdb=" O LYS R 29 " (cutoff:3.500A) Processing helix chain 'R' and resid 40 through 57 removed outlier: 3.970A pdb=" N LYS R 44 " --> pdb=" O ILE R 40 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU R 45 " --> pdb=" O GLU R 41 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU R 51 " --> pdb=" O ALA R 47 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ILE R 54 " --> pdb=" O VAL R 50 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS R 55 " --> pdb=" O LEU R 51 " (cutoff:3.500A) Processing helix chain 'R' and resid 60 through 64 Processing helix chain 'R' and resid 65 through 70 removed outlier: 4.024A pdb=" N TYR R 70 " --> pdb=" O LEU R 66 " (cutoff:3.500A) Processing helix chain 'R' and resid 95 through 124 removed outlier: 3.864A pdb=" N TYR R 99 " --> pdb=" O ASP R 95 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLU R 101 " --> pdb=" O GLU R 97 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS R 104 " --> pdb=" O ASN R 100 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LYS R 105 " --> pdb=" O GLU R 101 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS R 111 " --> pdb=" O GLU R 107 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLU R 112 " --> pdb=" O SER R 108 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LYS R 119 " --> pdb=" O GLU R 115 " (cutoff:3.500A) Processing helix chain 'R' and resid 127 through 144 removed outlier: 3.892A pdb=" N TRP R 134 " --> pdb=" O GLN R 130 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU R 137 " --> pdb=" O ALA R 133 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ALA R 142 " --> pdb=" O GLY R 138 " (cutoff:3.500A) Processing helix chain 'R' and resid 147 through 160 removed outlier: 3.595A pdb=" N THR R 153 " --> pdb=" O ASN R 149 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU R 154 " --> pdb=" O ALA R 150 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N GLY R 155 " --> pdb=" O GLU R 151 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LYS R 156 " --> pdb=" O LYS R 152 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N SER R 159 " --> pdb=" O GLY R 155 " (cutoff:3.500A) Processing helix chain 'R' and resid 163 through 179 removed outlier: 3.745A pdb=" N LYS R 167 " --> pdb=" O SER R 163 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASP R 169 " --> pdb=" O GLY R 165 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N VAL R 170 " --> pdb=" O ALA R 166 " (cutoff:3.500A) Processing helix chain 'R' and resid 185 through 197 removed outlier: 3.760A pdb=" N GLU R 192 " --> pdb=" O LYS R 188 " (cutoff:3.500A) Processing helix chain 'R' and resid 206 through 211 Processing helix chain 'R' and resid 212 through 221 removed outlier: 3.517A pdb=" N HIS R 217 " --> pdb=" O TYR R 213 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LEU R 219 " --> pdb=" O GLY R 215 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ALA R 220 " --> pdb=" O ILE R 216 " (cutoff:3.500A) Processing helix chain 'R' and resid 225 through 230 Processing helix chain 'R' and resid 245 through 252 removed outlier: 3.753A pdb=" N TYR R 252 " --> pdb=" O SER R 248 " (cutoff:3.500A) Processing helix chain 'R' and resid 252 through 257 removed outlier: 3.540A pdb=" N THR R 256 " --> pdb=" O TYR R 252 " (cutoff:3.500A) Processing helix chain 'R' and resid 262 through 267 removed outlier: 3.610A pdb=" N LYS R 267 " --> pdb=" O ARG R 263 " (cutoff:3.500A) Processing helix chain 'R' and resid 273 through 283 removed outlier: 3.539A pdb=" N LEU R 277 " --> pdb=" O SER R 273 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N SER R 278 " --> pdb=" O PRO R 274 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N LEU R 279 " --> pdb=" O GLU R 275 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N SER R 281 " --> pdb=" O LEU R 277 " (cutoff:3.500A) Processing helix chain 'R' and resid 290 through 299 Processing helix chain 'R' and resid 300 through 305 Processing helix chain 'R' and resid 305 through 315 removed outlier: 4.004A pdb=" N LEU R 309 " --> pdb=" O PHE R 305 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLU R 310 " --> pdb=" O PRO R 306 " (cutoff:3.500A) Processing helix chain 'R' and resid 319 through 324 removed outlier: 3.940A pdb=" N ARG R 324 " --> pdb=" O LYS R 320 " (cutoff:3.500A) Processing helix chain 'R' and resid 326 through 343 removed outlier: 3.958A pdb=" N GLU R 332 " --> pdb=" O PHE R 328 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N MET R 333 " --> pdb=" O PHE R 329 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LYS R 336 " --> pdb=" O GLU R 332 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL R 337 " --> pdb=" O MET R 333 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU R 343 " --> pdb=" O ALA R 339 " (cutoff:3.500A) Processing helix chain 'R' and resid 350 through 357 Processing helix chain 'R' and resid 361 through 369 removed outlier: 3.681A pdb=" N ASP R 365 " --> pdb=" O VAL R 361 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ASN R 366 " --> pdb=" O ALA R 362 " (cutoff:3.500A) Processing helix chain 'R' and resid 370 through 375 Proline residue: R 373 - end of helix No H-bonds generated for 'chain 'R' and resid 370 through 375' Processing helix chain 'R' and resid 395 through 421 removed outlier: 3.969A pdb=" N LEU R 402 " --> pdb=" O ALA R 398 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N LEU R 403 " --> pdb=" O GLN R 399 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N LYS R 405 " --> pdb=" O HIS R 401 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS R 413 " --> pdb=" O GLY R 409 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N VAL R 421 " --> pdb=" O TYR R 417 " (cutoff:3.500A) Processing helix chain 'S' and resid 19 through 43 removed outlier: 3.704A pdb=" N LYS S 23 " --> pdb=" O HIS S 19 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N LYS S 24 " --> pdb=" O HIS S 20 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N TYR S 25 " --> pdb=" O SER S 21 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ALA S 26 " --> pdb=" O GLU S 22 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASP S 29 " --> pdb=" O TYR S 25 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N LYS S 36 " --> pdb=" O GLN S 32 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N VAL S 37 " --> pdb=" O GLU S 33 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ASN S 39 " --> pdb=" O LEU S 35 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU S 40 " --> pdb=" O LYS S 36 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ILE S 41 " --> pdb=" O VAL S 37 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N SER S 42 " --> pdb=" O LEU S 38 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LYS S 43 " --> pdb=" O ASN S 39 " (cutoff:3.500A) Processing helix chain 'S' and resid 48 through 67 removed outlier: 3.607A pdb=" N TYR S 52 " --> pdb=" O LEU S 48 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ILE S 53 " --> pdb=" O ASP S 49 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N SER S 56 " --> pdb=" O TYR S 52 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LYS S 58 " --> pdb=" O TRP S 54 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N ASP S 59 " --> pdb=" O ARG S 55 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LEU S 63 " --> pdb=" O ASP S 59 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N GLN S 66 " --> pdb=" O SER S 62 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N GLU S 67 " --> pdb=" O LEU S 63 " (cutoff:3.500A) Processing helix chain 'S' and resid 73 through 80 removed outlier: 3.714A pdb=" N THR S 77 " --> pdb=" O THR S 73 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VAL S 78 " --> pdb=" O LEU S 74 " (cutoff:3.500A) Processing helix chain 'S' and resid 87 through 95 removed outlier: 3.961A pdb=" N PHE S 95 " --> pdb=" O ASN S 91 " (cutoff:3.500A) Processing helix chain 'S' and resid 114 through 118 removed outlier: 3.739A pdb=" N PHE S 118 " --> pdb=" O PRO S 115 " (cutoff:3.500A) Processing helix chain 'S' and resid 119 through 125 Processing helix chain 'S' and resid 130 through 150 removed outlier: 3.749A pdb=" N CYS S 136 " --> pdb=" O ALA S 132 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N PHE S 137 " --> pdb=" O GLU S 133 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N LEU S 140 " --> pdb=" O CYS S 136 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU S 141 " --> pdb=" O PHE S 137 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VAL S 142 " --> pdb=" O MET S 138 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN S 143 " --> pdb=" O HIS S 139 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LEU S 144 " --> pdb=" O LEU S 140 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N PHE S 145 " --> pdb=" O LEU S 141 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ASP S 148 " --> pdb=" O LEU S 144 " (cutoff:3.500A) Processing helix chain 'S' and resid 153 through 170 removed outlier: 3.763A pdb=" N GLU S 157 " --> pdb=" O GLU S 153 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ASN S 159 " --> pdb=" O LEU S 155 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N VAL S 162 " --> pdb=" O PHE S 158 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ILE S 164 " --> pdb=" O ARG S 160 " (cutoff:3.500A) Proline residue: S 165 - end of helix Processing helix chain 'S' and resid 182 through 198 removed outlier: 4.022A pdb=" N TYR S 186 " --> pdb=" O LYS S 182 " (cutoff:3.500A) Processing helix chain 'S' and resid 201 through 225 removed outlier: 3.728A pdb=" N ASN S 205 " --> pdb=" O ILE S 201 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ILE S 208 " --> pdb=" O ASP S 204 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ILE S 209 " --> pdb=" O ASN S 205 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N MET S 215 " --> pdb=" O ARG S 211 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE S 220 " --> pdb=" O LYS S 216 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N LEU S 223 " --> pdb=" O LYS S 219 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS S 224 " --> pdb=" O ILE S 220 " (cutoff:3.500A) Processing helix chain 'S' and resid 226 through 245 removed outlier: 3.531A pdb=" N ASN S 235 " --> pdb=" O ALA S 231 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU S 242 " --> pdb=" O LEU S 238 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASN S 243 " --> pdb=" O ARG S 239 " (cutoff:3.500A) Processing helix chain 'S' and resid 246 through 255 removed outlier: 3.678A pdb=" N ALA S 250 " --> pdb=" O GLU S 246 " (cutoff:3.500A) Processing helix chain 'S' and resid 265 through 280 removed outlier: 3.618A pdb=" N ARG S 271 " --> pdb=" O SER S 267 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N TYR S 275 " --> pdb=" O ARG S 271 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LEU S 276 " --> pdb=" O TYR S 272 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS S 278 " --> pdb=" O PHE S 274 " (cutoff:3.500A) Processing helix chain 'S' and resid 286 through 299 removed outlier: 4.090A pdb=" N GLU S 291 " --> pdb=" O SER S 287 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ILE S 294 " --> pdb=" O ASN S 290 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ILE S 297 " --> pdb=" O ILE S 293 " (cutoff:3.500A) Processing helix chain 'S' and resid 306 through 323 removed outlier: 3.749A pdb=" N CYS S 319 " --> pdb=" O LYS S 315 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLN S 321 " --> pdb=" O HIS S 317 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU S 322 " --> pdb=" O CYS S 318 " (cutoff:3.500A) Processing helix chain 'S' and resid 330 through 336 removed outlier: 4.505A pdb=" N HIS S 334 " --> pdb=" O LEU S 330 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N SER S 336 " --> pdb=" O PHE S 332 " (cutoff:3.500A) Processing helix chain 'S' and resid 338 through 355 removed outlier: 3.684A pdb=" N LEU S 342 " --> pdb=" O MET S 338 " (cutoff:3.500A) Proline residue: S 344 - end of helix removed outlier: 3.597A pdb=" N HIS S 347 " --> pdb=" O LEU S 343 " (cutoff:3.500A) Processing helix chain 'S' and resid 356 through 367 removed outlier: 3.649A pdb=" N PHE S 360 " --> pdb=" O ASP S 356 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N THR S 361 " --> pdb=" O LEU S 357 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ILE S 364 " --> pdb=" O PHE S 360 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N THR S 365 " --> pdb=" O THR S 361 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N LYS S 366 " --> pdb=" O SER S 362 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N TYR S 367 " --> pdb=" O THR S 363 " (cutoff:3.500A) Processing helix chain 'S' and resid 369 through 373 removed outlier: 3.603A pdb=" N LEU S 372 " --> pdb=" O GLN S 369 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LYS S 373 " --> pdb=" O LEU S 370 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 369 through 373' Processing helix chain 'S' and resid 376 through 382 Processing helix chain 'S' and resid 382 through 399 removed outlier: 3.769A pdb=" N ASN S 386 " --> pdb=" O ARG S 382 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N ILE S 388 " --> pdb=" O ARG S 384 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ARG S 393 " --> pdb=" O LYS S 389 " (cutoff:3.500A) Processing helix chain 'S' and resid 404 through 412 removed outlier: 4.383A pdb=" N CYS S 408 " --> pdb=" O LEU S 404 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LEU S 409 " --> pdb=" O ARG S 405 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS S 410 " --> pdb=" O ASP S 406 " (cutoff:3.500A) Processing helix chain 'S' and resid 415 through 427 removed outlier: 3.833A pdb=" N VAL S 419 " --> pdb=" O SER S 415 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N TYR S 421 " --> pdb=" O GLN S 417 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N VAL S 423 " --> pdb=" O VAL S 419 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N SER S 424 " --> pdb=" O GLU S 420 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG S 425 " --> pdb=" O TYR S 421 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA S 426 " --> pdb=" O MET S 422 " (cutoff:3.500A) Processing helix chain 'S' and resid 450 through 454 removed outlier: 3.852A pdb=" N ASP S 453 " --> pdb=" O ASN S 450 " (cutoff:3.500A) Processing helix chain 'S' and resid 455 through 481 removed outlier: 3.674A pdb=" N GLN S 459 " --> pdb=" O GLU S 455 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N VAL S 460 " --> pdb=" O ASP S 456 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLU S 463 " --> pdb=" O GLN S 459 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ILE S 465 " --> pdb=" O PHE S 461 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N LEU S 471 " --> pdb=" O PHE S 467 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ASP S 473 " --> pdb=" O ASN S 469 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLU S 474 " --> pdb=" O GLN S 470 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU S 476 " --> pdb=" O HIS S 472 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL S 477 " --> pdb=" O ASP S 473 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N TYR S 481 " --> pdb=" O VAL S 477 " (cutoff:3.500A) Processing helix chain 'S' and resid 483 through 489 removed outlier: 3.897A pdb=" N THR S 487 " --> pdb=" O GLU S 483 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN S 488 " --> pdb=" O ASP S 484 " (cutoff:3.500A) Processing helix chain 'T' and resid 7 through 9 No H-bonds generated for 'chain 'T' and resid 7 through 9' Processing helix chain 'T' and resid 10 through 17 removed outlier: 3.878A pdb=" N GLU T 16 " --> pdb=" O SER T 12 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ASN T 17 " --> pdb=" O ILE T 13 " (cutoff:3.500A) Processing helix chain 'T' and resid 19 through 26 removed outlier: 3.625A pdb=" N LYS T 25 " --> pdb=" O ALA T 21 " (cutoff:3.500A) Processing helix chain 'T' and resid 26 through 37 removed outlier: 3.523A pdb=" N ILE T 30 " --> pdb=" O LEU T 26 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLU T 33 " --> pdb=" O PRO T 29 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N LYS T 36 " --> pdb=" O ILE T 32 " (cutoff:3.500A) Processing helix chain 'T' and resid 55 through 72 removed outlier: 3.635A pdb=" N ILE T 61 " --> pdb=" O ILE T 57 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LEU T 62 " --> pdb=" O THR T 58 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N SER T 69 " --> pdb=" O GLY T 65 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ILE T 70 " --> pdb=" O ALA T 66 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLN T 71 " --> pdb=" O LEU T 67 " (cutoff:3.500A) Processing helix chain 'T' and resid 74 through 90 removed outlier: 3.625A pdb=" N PHE T 78 " --> pdb=" O ASN T 74 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ASN T 80 " --> pdb=" O ASP T 76 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ASN T 83 " --> pdb=" O GLU T 79 " (cutoff:3.500A) Proline residue: T 87 - end of helix removed outlier: 4.161A pdb=" N PHE T 90 " --> pdb=" O LYS T 86 " (cutoff:3.500A) Processing helix chain 'T' and resid 99 through 116 removed outlier: 4.275A pdb=" N SER T 103 " --> pdb=" O SER T 99 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LYS T 104 " --> pdb=" O ASP T 100 " (cutoff:3.500A) Processing helix chain 'T' and resid 124 through 128 Processing helix chain 'T' and resid 133 through 138 Processing helix chain 'T' and resid 142 through 155 removed outlier: 4.093A pdb=" N ILE T 146 " --> pdb=" O LEU T 142 " (cutoff:3.500A) Processing helix chain 'T' and resid 160 through 165 removed outlier: 3.512A pdb=" N GLN T 165 " --> pdb=" O ASP T 162 " (cutoff:3.500A) Processing helix chain 'T' and resid 177 through 197 removed outlier: 3.790A pdb=" N GLU T 194 " --> pdb=" O ALA T 190 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU T 195 " --> pdb=" O LYS T 191 " (cutoff:3.500A) Processing helix chain 'T' and resid 202 through 210 removed outlier: 3.547A pdb=" N LYS T 206 " --> pdb=" O LEU T 202 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ALA T 207 " --> pdb=" O SER T 203 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU T 208 " --> pdb=" O ASN T 204 " (cutoff:3.500A) Processing helix chain 'T' and resid 213 through 224 removed outlier: 3.959A pdb=" N THR T 217 " --> pdb=" O ASN T 213 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N PHE T 220 " --> pdb=" O GLU T 216 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ALA T 221 " --> pdb=" O THR T 217 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N LEU T 222 " --> pdb=" O GLU T 218 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU T 223 " --> pdb=" O LYS T 219 " (cutoff:3.500A) Processing helix chain 'T' and resid 254 through 269 removed outlier: 4.476A pdb=" N ASN T 258 " --> pdb=" O ASP T 254 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N TYR T 266 " --> pdb=" O LYS T 262 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ALA T 267 " --> pdb=" O ALA T 263 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE T 268 " --> pdb=" O MET T 264 " (cutoff:3.500A) Processing helix chain 'U' and resid 11 through 25 removed outlier: 3.585A pdb=" N HIS U 21 " --> pdb=" O SER U 17 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N TYR U 22 " --> pdb=" O ALA U 18 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N GLU U 23 " --> pdb=" O LEU U 19 " (cutoff:3.500A) Processing helix chain 'U' and resid 70 through 78 removed outlier: 4.223A pdb=" N GLU U 74 " --> pdb=" O HIS U 70 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ASN U 77 " --> pdb=" O ILE U 73 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLU U 78 " --> pdb=" O GLU U 74 " (cutoff:3.500A) Processing helix chain 'U' and resid 79 through 83 Processing helix chain 'U' and resid 102 through 111 removed outlier: 3.584A pdb=" N ASN U 107 " --> pdb=" O ASP U 103 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N GLU U 108 " --> pdb=" O LEU U 104 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LEU U 109 " --> pdb=" O LYS U 105 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N PHE U 110 " --> pdb=" O ILE U 106 " (cutoff:3.500A) Processing helix chain 'U' and resid 167 through 176 Processing helix chain 'U' and resid 189 through 215 removed outlier: 3.669A pdb=" N LEU U 194 " --> pdb=" O LEU U 190 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LYS U 198 " --> pdb=" O LEU U 194 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N GLY U 199 " --> pdb=" O LYS U 195 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LYS U 203 " --> pdb=" O GLY U 199 " (cutoff:3.500A) Processing helix chain 'U' and resid 224 through 234 removed outlier: 4.474A pdb=" N GLN U 230 " --> pdb=" O LEU U 226 " (cutoff:3.500A) removed outlier: 4.878A pdb=" N ASP U 231 " --> pdb=" O GLY U 227 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N VAL U 232 " --> pdb=" O LYS U 228 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N PHE U 233 " --> pdb=" O LEU U 229 " (cutoff:3.500A) Processing helix chain 'U' and resid 259 through 264 removed outlier: 3.682A pdb=" N ALA U 264 " --> pdb=" O LEU U 261 " (cutoff:3.500A) Processing helix chain 'U' and resid 265 through 307 removed outlier: 4.164A pdb=" N ASP U 271 " --> pdb=" O VAL U 267 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N GLU U 272 " --> pdb=" O LYS U 268 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU U 273 " --> pdb=" O THR U 269 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N MET U 274 " --> pdb=" O ASN U 270 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N VAL U 275 " --> pdb=" O ASP U 271 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ILE U 276 " --> pdb=" O GLU U 272 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N TYR U 277 " --> pdb=" O LEU U 273 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ILE U 286 " --> pdb=" O VAL U 282 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU U 291 " --> pdb=" O ALA U 287 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLU U 293 " --> pdb=" O ASP U 289 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ASN U 294 " --> pdb=" O ASP U 290 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LYS U 307 " --> pdb=" O GLU U 303 " (cutoff:3.500A) Processing helix chain 'V' and resid 30 through 41 removed outlier: 3.535A pdb=" N LEU V 34 " --> pdb=" O SER V 30 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LEU V 35 " --> pdb=" O SER V 31 " (cutoff:3.500A) Processing helix chain 'V' and resid 79 through 83 removed outlier: 3.992A pdb=" N VAL V 83 " --> pdb=" O VAL V 80 " (cutoff:3.500A) Processing helix chain 'V' and resid 84 through 96 removed outlier: 3.501A pdb=" N MET V 94 " --> pdb=" O LYS V 90 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LYS V 96 " --> pdb=" O MET V 92 " (cutoff:3.500A) Processing helix chain 'V' and resid 97 through 99 No H-bonds generated for 'chain 'V' and resid 97 through 99' Processing helix chain 'V' and resid 119 through 129 removed outlier: 3.530A pdb=" N SER V 128 " --> pdb=" O ASN V 124 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N PHE V 129 " --> pdb=" O THR V 125 " (cutoff:3.500A) Processing helix chain 'V' and resid 144 through 149 removed outlier: 3.803A pdb=" N VAL V 147 " --> pdb=" O ILE V 144 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N LYS V 148 " --> pdb=" O GLN V 145 " (cutoff:3.500A) Processing helix chain 'V' and resid 183 through 188 removed outlier: 3.539A pdb=" N ALA V 187 " --> pdb=" O ALA V 183 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N LEU V 188 " --> pdb=" O ASN V 184 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 183 through 188' Processing helix chain 'V' and resid 212 through 217 removed outlier: 3.944A pdb=" N ASN V 215 " --> pdb=" O MET V 212 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N LEU V 216 " --> pdb=" O LEU V 213 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N HIS V 217 " --> pdb=" O MET V 214 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 212 through 217' Processing helix chain 'V' and resid 231 through 246 removed outlier: 3.975A pdb=" N GLU V 235 " --> pdb=" O GLU V 231 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA V 240 " --> pdb=" O SER V 236 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LYS V 242 " --> pdb=" O LEU V 238 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N VAL V 245 " --> pdb=" O THR V 241 " (cutoff:3.500A) Processing helix chain 'V' and resid 246 through 267 removed outlier: 3.536A pdb=" N TYR V 251 " --> pdb=" O ILE V 247 " (cutoff:3.500A) Processing helix chain 'V' and resid 277 through 296 removed outlier: 3.579A pdb=" N THR V 283 " --> pdb=" O HIS V 279 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N VAL V 293 " --> pdb=" O GLU V 289 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N SER V 294 " --> pdb=" O ASN V 290 " (cutoff:3.500A) Processing helix chain 'W' and resid 13 through 18 Processing helix chain 'W' and resid 24 through 42 removed outlier: 3.576A pdb=" N ILE W 30 " --> pdb=" O PHE W 26 " (cutoff:3.500A) Processing helix chain 'W' and resid 69 through 77 removed outlier: 3.555A pdb=" N ALA W 74 " --> pdb=" O GLY W 70 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLY W 75 " --> pdb=" O LYS W 71 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU W 76 " --> pdb=" O ILE W 72 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N HIS W 77 " --> pdb=" O LEU W 73 " (cutoff:3.500A) Processing helix chain 'W' and resid 87 through 98 removed outlier: 3.671A pdb=" N GLN W 92 " --> pdb=" O ALA W 88 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE W 93 " --> pdb=" O THR W 89 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLN W 95 " --> pdb=" O LEU W 91 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N LEU W 96 " --> pdb=" O GLN W 92 " (cutoff:3.500A) Processing helix chain 'W' and resid 99 through 101 No H-bonds generated for 'chain 'W' and resid 99 through 101' Processing helix chain 'W' and resid 122 through 135 removed outlier: 3.692A pdb=" N ILE W 126 " --> pdb=" O ARG W 122 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ARG W 127 " --> pdb=" O ASP W 123 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LYS W 130 " --> pdb=" O ILE W 126 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N THR W 131 " --> pdb=" O ARG W 127 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LYS W 134 " --> pdb=" O LYS W 130 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ASN W 135 " --> pdb=" O THR W 131 " (cutoff:3.500A) Processing helix chain 'W' and resid 145 through 150 removed outlier: 4.334A pdb=" N GLN W 149 " --> pdb=" O GLY W 145 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ASN W 150 " --> pdb=" O GLU W 146 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 145 through 150' Processing helix chain 'W' and resid 154 through 161 removed outlier: 3.509A pdb=" N VAL W 161 " --> pdb=" O PHE W 157 " (cutoff:3.500A) Processing helix chain 'W' and resid 180 through 188 removed outlier: 4.204A pdb=" N ILE W 185 " --> pdb=" O LEU W 181 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N SER W 187 " --> pdb=" O GLU W 183 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N SER W 188 " --> pdb=" O ASN W 184 " (cutoff:3.500A) Processing helix chain 'Y' and resid 74 through 79 removed outlier: 4.264A pdb=" N LYS Y 78 " --> pdb=" O THR Y 74 " (cutoff:3.500A) Processing helix chain 'Y' and resid 79 through 85 removed outlier: 4.081A pdb=" N ARG Y 83 " --> pdb=" O ALA Y 79 " (cutoff:3.500A) Processing helix chain 'Z' and resid 62 through 75 removed outlier: 3.700A pdb=" N LEU Z 68 " --> pdb=" O TYR Z 64 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ASN Z 69 " --> pdb=" O GLU Z 65 " (cutoff:3.500A) Processing helix chain 'Z' and resid 87 through 93 removed outlier: 3.616A pdb=" N ARG Z 93 " --> pdb=" O LYS Z 90 " (cutoff:3.500A) Processing helix chain 'Z' and resid 96 through 98 No H-bonds generated for 'chain 'Z' and resid 96 through 98' Processing helix chain 'Z' and resid 99 through 104 removed outlier: 3.603A pdb=" N TYR Z 103 " --> pdb=" O LEU Z 99 " (cutoff:3.500A) Processing helix chain 'Z' and resid 108 through 121 removed outlier: 4.079A pdb=" N ASP Z 117 " --> pdb=" O SER Z 113 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N VAL Z 118 " --> pdb=" O SER Z 114 " (cutoff:3.500A) Processing helix chain 'Z' and resid 121 through 127 Processing helix chain 'Z' and resid 133 through 139 removed outlier: 4.025A pdb=" N TYR Z 137 " --> pdb=" O ASP Z 133 " (cutoff:3.500A) Processing helix chain 'Z' and resid 152 through 174 removed outlier: 4.068A pdb=" N LEU Z 157 " --> pdb=" O TYR Z 153 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLU Z 160 " --> pdb=" O HIS Z 156 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N ILE Z 161 " --> pdb=" O LEU Z 157 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N GLY Z 162 " --> pdb=" O ALA Z 158 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLU Z 174 " --> pdb=" O GLU Z 170 " (cutoff:3.500A) Processing helix chain 'Z' and resid 189 through 193 Processing helix chain 'Z' and resid 197 through 208 removed outlier: 3.623A pdb=" N ASP Z 206 " --> pdb=" O ARG Z 202 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ILE Z 207 " --> pdb=" O LEU Z 203 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N VAL Z 208 " --> pdb=" O CYS Z 204 " (cutoff:3.500A) Processing helix chain 'Z' and resid 209 through 214 removed outlier: 4.445A pdb=" N LYS Z 213 " --> pdb=" O PRO Z 209 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N HIS Z 214 " --> pdb=" O TYR Z 210 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 209 through 214' Processing helix chain 'Z' and resid 216 through 228 removed outlier: 4.562A pdb=" N ASP Z 222 " --> pdb=" O GLU Z 218 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LEU Z 223 " --> pdb=" O ASP Z 219 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LEU Z 225 " --> pdb=" O VAL Z 221 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N GLU Z 226 " --> pdb=" O ASP Z 222 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE Z 227 " --> pdb=" O LEU Z 223 " (cutoff:3.500A) Processing helix chain 'Z' and resid 232 through 236 removed outlier: 4.164A pdb=" N PHE Z 236 " --> pdb=" O LEU Z 233 " (cutoff:3.500A) Processing helix chain 'Z' and resid 242 through 252 removed outlier: 3.852A pdb=" N CYS Z 246 " --> pdb=" O PHE Z 242 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N TYR Z 248 " --> pdb=" O ARG Z 244 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N MET Z 249 " --> pdb=" O VAL Z 245 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ALA Z 251 " --> pdb=" O GLN Z 247 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N CYS Z 252 " --> pdb=" O TYR Z 248 " (cutoff:3.500A) Processing helix chain 'Z' and resid 262 through 268 Processing helix chain 'Z' and resid 270 through 276 removed outlier: 4.286A pdb=" N SER Z 274 " --> pdb=" O SER Z 270 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N GLN Z 275 " --> pdb=" O ILE Z 271 " (cutoff:3.500A) Processing helix chain 'Z' and resid 278 through 286 removed outlier: 3.970A pdb=" N ILE Z 282 " --> pdb=" O LEU Z 278 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N ALA Z 283 " --> pdb=" O THR Z 279 " (cutoff:3.500A) Processing helix chain 'Z' and resid 294 through 298 removed outlier: 3.889A pdb=" N VAL Z 297 " --> pdb=" O ILE Z 294 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N PHE Z 298 " --> pdb=" O ARG Z 295 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 294 through 298' Processing helix chain 'Z' and resid 303 through 317 removed outlier: 4.263A pdb=" N ALA Z 311 " --> pdb=" O HIS Z 307 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N TYR Z 312 " --> pdb=" O LYS Z 308 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ALA Z 315 " --> pdb=" O ALA Z 311 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ALA Z 316 " --> pdb=" O TYR Z 312 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN Z 317 " --> pdb=" O ILE Z 313 " (cutoff:3.500A) Processing helix chain 'Z' and resid 318 through 323 removed outlier: 3.952A pdb=" N GLU Z 322 " --> pdb=" O LYS Z 318 " (cutoff:3.500A) Processing helix chain 'Z' and resid 327 through 333 Processing helix chain 'Z' and resid 344 through 350 Processing helix chain 'Z' and resid 352 through 357 removed outlier: 3.543A pdb=" N ASP Z 356 " --> pdb=" O LYS Z 352 " (cutoff:3.500A) Processing helix chain 'Z' and resid 358 through 365 removed outlier: 3.945A pdb=" N LEU Z 362 " --> pdb=" O TYR Z 358 " (cutoff:3.500A) Processing helix chain 'Z' and resid 377 through 389 removed outlier: 4.255A pdb=" N PHE Z 385 " --> pdb=" O LEU Z 381 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N VAL Z 386 " --> pdb=" O ALA Z 382 " (cutoff:3.500A) Processing helix chain 'Z' and resid 390 through 392 No H-bonds generated for 'chain 'Z' and resid 390 through 392' Processing helix chain 'Z' and resid 413 through 420 removed outlier: 3.602A pdb=" N SER Z 417 " --> pdb=" O ASP Z 413 " (cutoff:3.500A) Processing helix chain 'Z' and resid 421 through 424 removed outlier: 3.978A pdb=" N SER Z 424 " --> pdb=" O SER Z 421 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 421 through 424' Processing helix chain 'Z' and resid 430 through 434 removed outlier: 4.307A pdb=" N LEU Z 433 " --> pdb=" O LEU Z 430 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLN Z 434 " --> pdb=" O ASP Z 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 430 through 434' Processing helix chain 'Z' and resid 435 through 439 removed outlier: 3.524A pdb=" N TYR Z 439 " --> pdb=" O LEU Z 436 " (cutoff:3.500A) Processing helix chain 'Z' and resid 444 through 459 removed outlier: 3.558A pdb=" N LYS Z 448 " --> pdb=" O GLU Z 444 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N GLY Z 456 " --> pdb=" O LEU Z 452 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE Z 457 " --> pdb=" O LEU Z 453 " (cutoff:3.500A) Processing helix chain 'Z' and resid 462 through 466 removed outlier: 3.805A pdb=" N GLU Z 466 " --> pdb=" O HIS Z 463 " (cutoff:3.500A) Processing helix chain 'Z' and resid 469 through 476 removed outlier: 3.922A pdb=" N LEU Z 473 " --> pdb=" O PRO Z 469 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LEU Z 474 " --> pdb=" O ALA Z 470 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASP Z 476 " --> pdb=" O LEU Z 472 " (cutoff:3.500A) Processing helix chain 'Z' and resid 482 through 494 removed outlier: 4.532A pdb=" N ALA Z 488 " --> pdb=" O LYS Z 484 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ALA Z 489 " --> pdb=" O ILE Z 485 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU Z 491 " --> pdb=" O SER Z 487 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLY Z 494 " --> pdb=" O ILE Z 490 " (cutoff:3.500A) Processing helix chain 'Z' and resid 502 through 507 removed outlier: 4.036A pdb=" N VAL Z 505 " --> pdb=" O ASN Z 502 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LEU Z 506 " --> pdb=" O ASP Z 503 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLY Z 507 " --> pdb=" O GLU Z 504 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 502 through 507' Processing helix chain 'Z' and resid 508 through 514 removed outlier: 3.814A pdb=" N ILE Z 512 " --> pdb=" O LEU Z 508 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ALA Z 514 " --> pdb=" O LEU Z 510 " (cutoff:3.500A) Processing helix chain 'Z' and resid 525 through 534 removed outlier: 3.875A pdb=" N ALA Z 529 " --> pdb=" O MET Z 525 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N ALA Z 531 " --> pdb=" O SER Z 527 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N HIS Z 532 " --> pdb=" O LEU Z 528 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N VAL Z 533 " --> pdb=" O ALA Z 529 " (cutoff:3.500A) Processing helix chain 'Z' and resid 539 through 553 removed outlier: 4.347A pdb=" N ASN Z 549 " --> pdb=" O SER Z 545 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N PHE Z 550 " --> pdb=" O ILE Z 546 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ARG Z 553 " --> pdb=" O ASN Z 549 " (cutoff:3.500A) Processing helix chain 'Z' and resid 555 through 559 removed outlier: 3.742A pdb=" N LEU Z 558 " --> pdb=" O ALA Z 555 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N LYS Z 559 " --> pdb=" O ILE Z 556 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 555 through 559' Processing helix chain 'Z' and resid 562 through 574 removed outlier: 3.677A pdb=" N ALA Z 569 " --> pdb=" O PHE Z 565 " (cutoff:3.500A) Processing helix chain 'Z' and resid 578 through 580 No H-bonds generated for 'chain 'Z' and resid 578 through 580' Processing helix chain 'Z' and resid 581 through 589 removed outlier: 4.323A pdb=" N THR Z 587 " --> pdb=" O ASP Z 583 " (cutoff:3.500A) Processing helix chain 'Z' and resid 593 through 595 No H-bonds generated for 'chain 'Z' and resid 593 through 595' Processing helix chain 'Z' and resid 596 through 608 removed outlier: 3.632A pdb=" N GLU Z 600 " --> pdb=" O THR Z 596 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N VAL Z 601 " --> pdb=" O SER Z 597 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU Z 602 " --> pdb=" O ALA Z 598 " (cutoff:3.500A) Processing helix chain 'Z' and resid 613 through 624 removed outlier: 3.854A pdb=" N LEU Z 624 " --> pdb=" O LEU Z 620 " (cutoff:3.500A) Processing helix chain 'Z' and resid 740 through 748 removed outlier: 3.941A pdb=" N ALA Z 744 " --> pdb=" O VAL Z 740 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU Z 745 " --> pdb=" O LEU Z 741 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU Z 748 " --> pdb=" O ALA Z 744 " (cutoff:3.500A) Processing helix chain 'Z' and resid 750 through 762 removed outlier: 3.826A pdb=" N GLU Z 755 " --> pdb=" O ASP Z 751 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N LEU Z 758 " --> pdb=" O LYS Z 754 " (cutoff:3.500A) removed outlier: 4.728A pdb=" N ARG Z 759 " --> pdb=" O GLU Z 755 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N HIS Z 760 " --> pdb=" O MET Z 756 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLY Z 762 " --> pdb=" O LEU Z 758 " (cutoff:3.500A) Processing helix chain 'Z' and resid 763 through 766 Processing helix chain 'Z' and resid 769 through 774 removed outlier: 4.373A pdb=" N ARG Z 773 " --> pdb=" O ASN Z 769 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ARG Z 774 " --> pdb=" O GLU Z 770 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 769 through 774' Processing helix chain 'Z' and resid 775 through 781 removed outlier: 3.515A pdb=" N GLY Z 781 " --> pdb=" O PRO Z 777 " (cutoff:3.500A) Processing helix chain 'Z' and resid 789 through 801 removed outlier: 3.585A pdb=" N PHE Z 793 " --> pdb=" O GLN Z 789 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N THR Z 797 " --> pdb=" O PHE Z 793 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N ARG Z 798 " --> pdb=" O ASP Z 794 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N PHE Z 799 " --> pdb=" O THR Z 795 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N HIS Z 801 " --> pdb=" O THR Z 797 " (cutoff:3.500A) Processing helix chain 'Z' and resid 804 through 819 removed outlier: 3.714A pdb=" N SER Z 808 " --> pdb=" O ASP Z 804 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ILE Z 812 " --> pdb=" O SER Z 808 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N PHE Z 813 " --> pdb=" O MET Z 809 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA Z 814 " --> pdb=" O ASN Z 810 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLY Z 816 " --> pdb=" O ILE Z 812 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU Z 817 " --> pdb=" O PHE Z 813 " (cutoff:3.500A) Processing helix chain 'Z' and resid 826 through 832 removed outlier: 4.326A pdb=" N LEU Z 830 " --> pdb=" O ARG Z 826 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ARG Z 832 " --> pdb=" O ALA Z 828 " (cutoff:3.500A) Processing helix chain 'Z' and resid 833 through 838 removed outlier: 4.315A pdb=" N SER Z 836 " --> pdb=" O GLN Z 833 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N TYR Z 838 " --> pdb=" O ALA Z 835 " (cutoff:3.500A) Processing helix chain 'Z' and resid 843 through 856 removed outlier: 3.615A pdb=" N ARG Z 849 " --> pdb=" O LEU Z 845 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ALA Z 851 " --> pdb=" O ILE Z 847 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN Z 852 " --> pdb=" O THR Z 848 " (cutoff:3.500A) Processing helix chain 'Z' and resid 874 through 879 removed outlier: 3.765A pdb=" N LEU Z 878 " --> pdb=" O ASN Z 874 " (cutoff:3.500A) Processing helix chain 'Z' and resid 880 through 886 removed outlier: 4.551A pdb=" N VAL Z 886 " --> pdb=" O LEU Z 882 " (cutoff:3.500A) Processing helix chain 'Z' and resid 899 through 908 removed outlier: 3.862A pdb=" N TYR Z 902 " --> pdb=" O GLN Z 899 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N MET Z 903 " --> pdb=" O LEU Z 900 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LEU Z 904 " --> pdb=" O PHE Z 901 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ASN Z 905 " --> pdb=" O TYR Z 902 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA Z 906 " --> pdb=" O MET Z 903 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLY Z 907 " --> pdb=" O LEU Z 904 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ILE Z 908 " --> pdb=" O ASN Z 905 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 899 through 908' Processing sheet with id=AA1, first strand: chain '1' and resid 143 through 146 removed outlier: 3.680A pdb=" N ALA 1 144 " --> pdb=" O ALA 1 24 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA 1 24 " --> pdb=" O ALA 1 144 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N VAL 1 195 " --> pdb=" O LEU 1 33 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain '1' and resid 39 through 41 removed outlier: 6.789A pdb=" N THR 1 39 " --> pdb=" O ALA 1 46 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N TYR 1 44 " --> pdb=" O THR 1 41 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain '1' and resid 54 through 57 removed outlier: 3.640A pdb=" N VAL 1 56 " --> pdb=" O ILE 1 60 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N ILE 1 60 " --> pdb=" O VAL 1 56 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLU 1 128 " --> pdb=" O GLY 1 120 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N VAL 1 129 " --> pdb=" O LEU 1 141 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N THR 1 131 " --> pdb=" O HIS 1 139 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N HIS 1 139 " --> pdb=" O THR 1 131 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain '2' and resid 156 through 157 removed outlier: 3.535A pdb=" N ILE 2 32 " --> pdb=" O LEU 2 156 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR 2 31 " --> pdb=" O ASP 2 46 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ASP 2 46 " --> pdb=" O THR 2 31 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N VAL 2 41 " --> pdb=" O MET 2 207 " (cutoff:3.500A) removed outlier: 6.169A pdb=" N VAL 2 202 " --> pdb=" O ASN 2 218 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ASN 2 218 " --> pdb=" O VAL 2 202 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain '2' and resid 63 through 67 removed outlier: 6.800A pdb=" N ILE 2 70 " --> pdb=" O ILE 2 66 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N TYR 2 126 " --> pdb=" O ALA 2 75 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLY 2 131 " --> pdb=" O HIS 2 138 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain '2' and resid 241 through 247 removed outlier: 3.781A pdb=" N LYS 2 243 " --> pdb=" O TYR 3 199 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N VAL 3 195 " --> pdb=" O VAL 2 247 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ALA 3 185 " --> pdb=" O LEU 3 200 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain '3' and resid 29 through 31 removed outlier: 7.002A pdb=" N LEU 3 29 " --> pdb=" O VAL 3 36 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain '3' and resid 43 through 45 removed outlier: 3.668A pdb=" N PHE 3 44 " --> pdb=" O LEU 3 51 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N LEU 3 51 " --> pdb=" O PHE 3 44 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain '4' and resid 130 through 133 removed outlier: 3.523A pdb=" N HIS 4 133 " --> pdb=" O ILE 4 4 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N ILE 4 4 " --> pdb=" O HIS 4 133 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N VAL 4 181 " --> pdb=" O VAL 4 192 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain '4' and resid 36 through 39 removed outlier: 6.617A pdb=" N THR 4 42 " --> pdb=" O LEU 4 38 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ILE 4 119 " --> pdb=" O VAL 4 102 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain '5' and resid 202 through 205 removed outlier: 3.511A pdb=" N PHE 5 81 " --> pdb=" O ILE 5 88 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE 5 88 " --> pdb=" O PHE 5 81 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ILE 5 87 " --> pdb=" O VAL 5 255 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N VAL 5 91 " --> pdb=" O ASN 5 251 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N LEU 5 252 " --> pdb=" O GLY 5 264 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N GLY 5 264 " --> pdb=" O LEU 5 252 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N HIS 5 254 " --> pdb=" O TYR 5 262 " (cutoff:3.500A) removed outlier: 5.842A pdb=" N TYR 5 262 " --> pdb=" O HIS 5 254 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain '5' and resid 95 through 97 removed outlier: 6.958A pdb=" N ALA 5 95 " --> pdb=" O ALA 5 102 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ALA 5 97 " --> pdb=" O TRP 5 100 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N TRP 5 100 " --> pdb=" O ALA 5 97 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain '5' and resid 121 through 122 removed outlier: 4.063A pdb=" N ILE 5 187 " --> pdb=" O GLY 5 199 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLY 5 199 " --> pdb=" O ILE 5 187 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain '6' and resid 155 through 158 removed outlier: 3.715A pdb=" N ARG 6 156 " --> pdb=" O GLY 6 33 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N ILE 6 31 " --> pdb=" O GLY 6 158 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain '6' and resid 48 through 50 removed outlier: 7.524A pdb=" N ASN 6 48 " --> pdb=" O ASN 6 55 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain '6' and resid 62 through 64 removed outlier: 3.609A pdb=" N MET 6 71 " --> pdb=" O PHE 6 63 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N SER 6 72 " --> pdb=" O ILE 6 129 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ILE 6 129 " --> pdb=" O SER 6 72 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N TYR 6 142 " --> pdb=" O ILE 6 130 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N VAL 6 141 " --> pdb=" O GLU 6 153 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N SER 6 143 " --> pdb=" O GLU 6 151 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N GLU 6 151 " --> pdb=" O SER 6 143 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain '7' and resid 39 through 40 Processing sheet with id=AB9, first strand: chain '7' and resid 174 through 175 removed outlier: 3.949A pdb=" N SER 7 46 " --> pdb=" O LEU 7 175 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL 7 53 " --> pdb=" O ILE 7 233 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain '7' and resid 174 through 175 removed outlier: 3.949A pdb=" N SER 7 46 " --> pdb=" O LEU 7 175 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL 7 53 " --> pdb=" O ILE 7 233 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain '7' and resid 75 through 77 removed outlier: 3.554A pdb=" N ILE 7 76 " --> pdb=" O VAL 7 84 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'b' and resid 143 through 146 Processing sheet with id=AC4, first strand: chain 'b' and resid 39 through 41 removed outlier: 6.419A pdb=" N THR b 41 " --> pdb=" O ILE b 45 " (cutoff:3.500A) removed outlier: 5.889A pdb=" N ILE b 45 " --> pdb=" O THR b 41 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'b' and resid 54 through 57 removed outlier: 3.957A pdb=" N VAL b 56 " --> pdb=" O ILE b 60 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N ILE b 60 " --> pdb=" O VAL b 56 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N HIS b 139 " --> pdb=" O THR b 131 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'b' and resid 65 through 66 Processing sheet with id=AC7, first strand: chain 'i' and resid 156 through 157 removed outlier: 3.687A pdb=" N ILE i 32 " --> pdb=" O LEU i 156 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N THR i 31 " --> pdb=" O ASP i 46 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ASP i 46 " --> pdb=" O THR i 31 " (cutoff:3.500A) removed outlier: 6.062A pdb=" N VAL i 202 " --> pdb=" O ASN i 218 " (cutoff:3.500A) removed outlier: 3.759A 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: 6.124A pdb=" N GLN i 51 " --> pdb=" O VAL i 55 " (cutoff:3.500A) removed outlier: 5.020A pdb=" N VAL i 55 " --> pdb=" O GLN i 51 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'i' and resid 65 through 67 removed outlier: 5.783A pdb=" N ARG i 65 " --> pdb=" O CYS i 72 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N CYS i 72 " --> pdb=" O ARG i 65 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N SER i 67 " --> pdb=" O ILE i 70 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA i 130 " --> pdb=" O TRP i 71 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N TYR i 126 " --> pdb=" O ALA i 75 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLY i 131 " --> pdb=" O HIS i 138 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N HIS i 138 " --> pdb=" O GLY i 131 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'i' and resid 244 through 247 removed outlier: 4.130A pdb=" N VAL h 195 " --> pdb=" O VAL i 247 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ALA h 185 " --> pdb=" O LEU h 200 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N CYS h 25 " --> pdb=" O VAL h 186 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ASP h 26 " --> pdb=" O ILE h 11 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N ILE h 11 " --> pdb=" O ASP h 26 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'h' and resid 29 through 31 removed outlier: 6.975A 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 46 Processing sheet with id=AD4, first strand: chain 'g' and resid 130 through 133 removed outlier: 3.574A pdb=" N GLY g 131 " --> pdb=" O GLY g 6 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N HIS g 133 " --> pdb=" O ILE g 4 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N ILE g 4 " --> pdb=" O HIS g 133 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'g' and resid 36 through 39 removed outlier: 3.600A pdb=" N LEU g 38 " --> pdb=" O THR g 42 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N THR g 42 " --> pdb=" O LEU g 38 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER g 45 " --> pdb=" O LEU g 103 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LEU g 103 " --> pdb=" O SER g 45 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'f' and resid 202 through 205 removed outlier: 6.505A pdb=" N THR f 77 " --> pdb=" O ASP f 92 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP f 92 " --> pdb=" O THR f 77 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N PHE f 81 " --> pdb=" O ILE f 88 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ILE f 88 " --> pdb=" O PHE f 81 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ILE f 87 " --> pdb=" O VAL f 255 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N VAL f 89 " --> pdb=" O TYR f 253 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N VAL f 91 " --> pdb=" O ASN f 251 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N LEU f 252 " --> pdb=" O GLY f 264 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLY f 264 " --> pdb=" O LEU f 252 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N HIS f 254 " --> pdb=" O TYR f 262 " (cutoff:3.500A) removed outlier: 5.738A pdb=" N TYR f 262 " --> pdb=" O HIS f 254 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'f' and resid 95 through 97 removed outlier: 7.587A pdb=" N ALA f 95 " --> pdb=" O ALA f 102 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA f 102 " --> pdb=" O ALA f 95 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'f' and resid 173 through 179 removed outlier: 4.257A pdb=" N ILE f 187 " --> pdb=" O GLY f 199 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLY f 199 " --> pdb=" O ILE f 187 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'e' and resid 155 through 158 removed outlier: 3.525A pdb=" N GLY e 33 " --> pdb=" O ARG e 156 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N ILE e 31 " --> pdb=" O GLY e 158 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'e' and resid 48 through 50 removed outlier: 7.286A 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: 3.695A pdb=" N VAL e 70 " --> pdb=" O ALA e 131 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N SER e 72 " --> pdb=" O ILE e 129 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N TYR e 142 " --> pdb=" O ILE e 130 " (cutoff:3.500A) removed outlier: 4.106A 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 174 through 175 removed outlier: 3.516A pdb=" N GLY a 52 " --> pdb=" O TYR a 49 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N PHE a 228 " --> pdb=" O ASN a 244 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N ASN a 244 " --> pdb=" O PHE a 228 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N LEU a 230 " --> pdb=" O LYS a 242 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'a' and resid 75 through 77 removed outlier: 3.593A pdb=" N TYR a 162 " --> pdb=" O TYR a 170 " (cutoff:3.500A) removed outlier: 3.656A 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 171 removed outlier: 3.513A pdb=" N SER A 42 " --> pdb=" O THR A 171 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N VAL A 52 " --> pdb=" O VAL A 45 " (cutoff:3.500A) removed outlier: 3.655A 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 76 removed outlier: 6.003A pdb=" N ILE A 72 " --> pdb=" O VAL A 83 " (cutoff:3.500A) removed outlier: 7.424A pdb=" N VAL A 83 " --> pdb=" O ILE A 72 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N CYS A 74 " --> pdb=" O MET A 81 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N MET A 81 " --> pdb=" O CYS A 74 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASN A 84 " --> pdb=" O ILE A 140 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N SER A 145 " --> pdb=" O SER A 153 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N SER A 153 " --> pdb=" O SER A 145 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N ILE A 154 " --> pdb=" O TYR A 166 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LYS A 156 " --> pdb=" O VAL A 164 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N VAL A 164 " --> pdb=" O LYS A 156 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'B' and resid 161 through 164 removed outlier: 3.551A pdb=" N VAL B 43 " --> pdb=" O ILE B 214 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'B' and resid 64 through 68 removed outlier: 5.808A pdb=" N LEU B 66 " --> pdb=" O ALA B 73 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N ALA B 73 " --> pdb=" O LEU B 66 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N THR B 68 " --> pdb=" O ILE B 71 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ALA B 137 " --> pdb=" O GLY B 72 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N VAL B 74 " --> pdb=" O LEU B 135 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'C' and resid 162 through 165 removed outlier: 3.643A pdb=" N ILE C 44 " --> pdb=" O ILE C 216 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA C 214 " --> pdb=" O LEU C 46 " (cutoff:3.500A) removed outlier: 3.635A 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 67 removed outlier: 4.001A pdb=" N THR C 150 " --> pdb=" O THR C 158 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N THR C 158 " --> pdb=" O THR C 150 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'D' and resid -79 through -76 Processing sheet with id=AF4, first strand: chain 'D' and resid -176 through -172 removed outlier: 6.870A pdb=" N VAL D-169 " --> pdb=" O ILE D-173 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'E' and resid 169 through 172 removed outlier: 3.587A pdb=" N GLN E 218 " --> pdb=" O VAL E 50 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'E' and resid 67 through 69 removed outlier: 3.813A pdb=" N CYS E 76 " --> pdb=" O VAL E 68 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ALA E 141 " --> pdb=" O SER E 79 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N TYR E 165 " --> pdb=" O HIS E 157 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'F' and resid 35 through 39 removed outlier: 3.587A pdb=" N VAL F 47 " --> pdb=" O VAL F 36 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ILE F 213 " --> pdb=" O TYR F 225 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ILE F 215 " --> pdb=" O THR F 223 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'F' and resid 63 through 67 removed outlier: 3.870A pdb=" N CYS F 66 " --> pdb=" O MET F 70 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N MET F 70 " --> pdb=" O CYS F 66 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N LEU F 132 " --> pdb=" O PHE F 147 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLY F 136 " --> pdb=" O HIS F 143 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLU F 146 " --> pdb=" O THR F 154 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N THR F 154 " --> pdb=" O GLU F 146 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'G' and resid 37 through 41 removed outlier: 3.561A pdb=" N TRP G 218 " --> pdb=" O LYS G 229 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N LYS G 229 " --> pdb=" O TRP G 218 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'G' and resid 74 through 79 removed outlier: 3.647A pdb=" N GLY G 140 " --> pdb=" O HIS G 147 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N HIS G 147 " --> pdb=" O GLY G 140 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'c' and resid 168 through 171 removed outlier: 3.647A pdb=" N ALA c 44 " --> pdb=" O THR c 169 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N SER c 42 " --> pdb=" O THR c 171 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N VAL c 52 " --> pdb=" O VAL c 45 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N VAL c 227 " --> pdb=" O PHE c 234 " (cutoff:3.500A) removed outlier: 3.685A 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: 3.709A pdb=" N LYS c 156 " --> pdb=" O VAL c 164 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N VAL c 164 " --> pdb=" O LYS c 156 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'j' and resid 161 through 164 removed outlier: 3.802A pdb=" N THR j 162 " --> pdb=" O GLY j 36 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA j 46 " --> pdb=" O LEU j 35 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N VAL j 43 " --> pdb=" O ILE j 214 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'j' and resid 64 through 66 Processing sheet with id=AG6, first strand: chain 'd' and resid 162 through 165 Processing sheet with id=AG7, first strand: chain 'd' and resid 66 through 68 Processing sheet with id=AG8, first strand: chain 'n' and resid 162 through 165 removed outlier: 4.757A pdb=" N CYS n 32 " --> pdb=" O GLU n 47 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N VAL n 43 " --> pdb=" O VAL n 36 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'n' and resid 64 through 68 removed outlier: 3.531A pdb=" N ILE n 67 " --> pdb=" O VAL n 71 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N VAL n 71 " --> pdb=" O ILE n 67 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ALA n 136 " --> pdb=" O VAL n 72 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'm' and resid 169 through 172 removed outlier: 3.631A pdb=" N LEU m 48 " --> pdb=" O SER m 220 " (cutoff:3.500A) removed outlier: 3.614A 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 Processing sheet with id=AH3, first strand: chain 'l' and resid 35 through 39 removed outlier: 3.633A pdb=" N ILE l 213 " --> pdb=" O TYR l 225 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'l' and resid 70 through 71 removed outlier: 3.675A pdb=" N GLY l 71 " --> pdb=" O ILE l 135 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'l' and resid 70 through 71 removed outlier: 3.675A pdb=" N GLY l 71 " --> pdb=" O ILE l 135 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP l 138 " --> pdb=" O GLY l 141 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N THR l 154 " --> pdb=" O GLU l 146 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'k' and resid 162 through 164 removed outlier: 3.964A pdb=" N ASP k 211 " --> pdb=" O ILE k 54 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N LYS k 229 " --> pdb=" O TRP k 218 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'k' and resid 67 through 70 Processing sheet with id=AH8, first strand: chain 'I' and resid 158 through 159 removed outlier: 3.542A pdb=" N GLY I 158 " --> pdb=" O LEU I 148 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLY I 107 " --> pdb=" O VAL I 147 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N ILE I 119 " --> pdb=" O GLU I 110 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N ILE I 112 " --> pdb=" O HIS I 117 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N HIS I 117 " --> pdb=" O ILE I 112 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N TYR I 128 " --> pdb=" O VAL I 120 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N TYR I 129 " --> pdb=" O LEU H 97 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N LEU H 97 " --> pdb=" O TYR I 129 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG H 101 " --> pdb=" O ASN H 148 " (cutoff:3.500A) removed outlier: 6.498A pdb=" N VAL H 146 " --> pdb=" O THR H 103 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N LYS H 154 " --> pdb=" O VAL M 79 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N TYR M 77 " --> pdb=" O VAL H 156 " (cutoff:3.500A) removed outlier: 6.604A pdb=" N VAL M 118 " --> pdb=" O VAL M 83 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL M 119 " --> pdb=" O VAL M 127 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N GLN M 125 " --> pdb=" O THR M 121 " (cutoff:3.500A) removed outlier: 5.443A pdb=" N THR M 126 " --> pdb=" O ILE L 105 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N GLU L 107 " --> pdb=" O LYS L 120 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N ILE L 118 " --> pdb=" O MET L 109 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N GLU L 111 " --> pdb=" O LYS L 116 " (cutoff:3.500A) removed outlier: 8.184A pdb=" N LYS L 116 " --> pdb=" O GLU L 111 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N TYR L 127 " --> pdb=" O VAL L 119 " (cutoff:3.500A) removed outlier: 5.931A pdb=" N ARG L 126 " --> pdb=" O ILE K 96 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N LEU K 94 " --> pdb=" O ILE L 128 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N ILE K 109 " --> pdb=" O LEU K 100 " (cutoff:3.500A) removed outlier: 8.440A pdb=" N THR K 107 " --> pdb=" O PRO K 102 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'H' and resid 183 through 186 removed outlier: 7.417A pdb=" N GLY H 175 " --> pdb=" O GLU H 184 " (cutoff:3.500A) removed outlier: 7.829A pdb=" N ARG H 173 " --> pdb=" O PRO H 186 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG H 101 " --> pdb=" O ASN H 148 " (cutoff:3.500A) removed outlier: 6.498A pdb=" N VAL H 146 " --> pdb=" O THR H 103 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N LYS H 154 " --> pdb=" O VAL M 79 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N TYR M 77 " --> pdb=" O VAL H 156 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'L' and resid 145 through 147 removed outlier: 3.768A pdb=" N GLU L 107 " --> pdb=" O LYS L 120 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N ILE L 118 " --> pdb=" O MET L 109 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N GLU L 111 " --> pdb=" O LYS L 116 " (cutoff:3.500A) removed outlier: 8.184A pdb=" N LYS L 116 " --> pdb=" O GLU L 111 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N TYR L 127 " --> pdb=" O VAL L 119 " (cutoff:3.500A) removed outlier: 5.931A pdb=" N ARG L 126 " --> pdb=" O ILE K 96 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N LEU K 94 " --> pdb=" O ILE L 128 " (cutoff:3.500A) removed outlier: 7.832A pdb=" N SER K 136 " --> pdb=" O ILE K 149 " (cutoff:3.500A) removed outlier: 5.698A pdb=" N ILE K 149 " --> pdb=" O SER K 136 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N ALA K 138 " --> pdb=" O VAL K 147 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'H' and resid 200 through 201 removed outlier: 3.504A pdb=" N GLU H 201 " --> pdb=" O PHE H 271 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N PHE H 271 " --> pdb=" O GLU H 201 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ILE H 306 " --> pdb=" O LYS H 350 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N PHE H 353 " --> pdb=" O ILE H 246 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU H 248 " --> pdb=" O PHE H 353 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY H 245 " --> pdb=" O ARG H 373 " (cutoff:3.500A) removed outlier: 8.626A pdb=" N VAL H 375 " --> pdb=" O GLY H 245 " (cutoff:3.500A) removed outlier: 5.832A pdb=" N LEU H 247 " --> pdb=" O VAL H 375 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'I' and resid 245 through 248 removed outlier: 3.846A pdb=" N VAL I 219 " --> pdb=" O VAL I 324 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N MET I 326 " --> pdb=" O VAL I 219 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N ILE I 220 " --> pdb=" O ILE I 348 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'J' and resid 93 through 97 removed outlier: 7.278A pdb=" N LYS J 83 " --> pdb=" O ILE J 78 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N ILE J 78 " --> pdb=" O LYS J 83 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N LEU J 85 " --> pdb=" O ILE J 76 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU J 115 " --> pdb=" O TYR J 71 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLY J 73 " --> pdb=" O VAL J 113 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N GLN J 111 " --> pdb=" O VAL J 75 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N ARG J 112 " --> pdb=" O LEU J 126 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N LYS J 124 " --> pdb=" O CYS J 114 " (cutoff:3.500A) removed outlier: 6.056A pdb=" N ARG J 116 " --> pdb=" O LEU J 122 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N LEU J 122 " --> pdb=" O ARG J 116 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'J' and resid 140 through 141 removed outlier: 7.848A pdb=" N PHE J 246 " --> pdb=" O LYS J 209 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N ILE J 211 " --> pdb=" O PHE J 246 " (cutoff:3.500A) removed outlier: 6.185A pdb=" N ILE J 245 " --> pdb=" O ILE J 291 " (cutoff:3.500A) removed outlier: 8.055A pdb=" N ALA J 293 " --> pdb=" O ILE J 245 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N LEU J 187 " --> pdb=" O MET J 292 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N GLY J 184 " --> pdb=" O ARG J 312 " (cutoff:3.500A) removed outlier: 8.566A pdb=" N ILE J 314 " --> pdb=" O GLY J 184 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N ILE J 186 " --> pdb=" O ILE J 314 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'K' and resid 208 through 211 removed outlier: 6.370A pdb=" N VAL K 209 " --> pdb=" O MET K 316 " (cutoff:3.500A) removed outlier: 6.880A pdb=" N SER K 267 " --> pdb=" O LYS K 313 " (cutoff:3.500A) removed outlier: 8.066A pdb=" N ILE K 315 " --> pdb=" O SER K 267 " (cutoff:3.500A) removed outlier: 6.186A pdb=" N ILE K 269 " --> pdb=" O ILE K 315 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N ALA K 317 " --> pdb=" O ILE K 269 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE K 271 " --> pdb=" O ALA K 317 " (cutoff:3.500A) removed outlier: 7.048A pdb=" N ALA K 233 " --> pdb=" O ILE K 268 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N PHE K 270 " --> pdb=" O ALA K 233 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N ILE K 235 " --> pdb=" O PHE K 270 " (cutoff:3.500A) removed outlier: 7.423A pdb=" N ASP K 272 " --> pdb=" O ILE K 235 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N VAL K 237 " --> pdb=" O ASP K 272 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI6 Processing sheet with id=AI7, first strand: chain 'L' and resid 242 through 246 removed outlier: 6.877A pdb=" N ASN L 242 " --> pdb=" O ILE L 277 " (cutoff:3.500A) removed outlier: 7.601A pdb=" N PHE L 279 " --> pdb=" O ASN L 242 " (cutoff:3.500A) removed outlier: 6.167A pdb=" N ILE L 244 " --> pdb=" O PHE L 279 " (cutoff:3.500A) removed outlier: 7.218A pdb=" N CYS L 276 " --> pdb=" O LYS L 322 " (cutoff:3.500A) removed outlier: 8.226A pdb=" N ILE L 324 " --> pdb=" O CYS L 276 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE L 278 " --> pdb=" O ILE L 324 " (cutoff:3.500A) removed outlier: 7.701A pdb=" N ALA L 326 " --> pdb=" O ILE L 278 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N MET L 280 " --> pdb=" O ALA L 326 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL L 218 " --> pdb=" O MET L 325 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N GLY L 217 " --> pdb=" O ARG L 345 " (cutoff:3.500A) removed outlier: 7.623A pdb=" N VAL L 347 " --> pdb=" O GLY L 217 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N LEU L 219 " --> pdb=" O VAL L 347 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI7 Processing sheet with id=AI8, first strand: chain 'M' and resid 242 through 247 removed outlier: 7.099A pdb=" N THR M 242 " --> pdb=" O ILE M 277 " (cutoff:3.500A) removed outlier: 8.020A pdb=" N PHE M 279 " --> pdb=" O THR M 242 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N LEU M 244 " --> pdb=" O PHE M 279 " (cutoff:3.500A) removed outlier: 8.037A pdb=" N ASP M 281 " --> pdb=" O LEU M 244 " (cutoff:3.500A) removed outlier: 7.765A pdb=" N LEU M 246 " --> pdb=" O ASP M 281 " (cutoff:3.500A) removed outlier: 6.966A pdb=" N THR M 276 " --> pdb=" O LYS M 322 " (cutoff:3.500A) removed outlier: 8.044A pdb=" N LEU M 324 " --> pdb=" O THR M 276 " (cutoff:3.500A) removed outlier: 6.311A pdb=" N ILE M 278 " --> pdb=" O LEU M 324 " (cutoff:3.500A) removed outlier: 7.212A pdb=" N ALA M 326 " --> pdb=" O ILE M 278 " (cutoff:3.500A) removed outlier: 5.882A pdb=" N ILE M 280 " --> pdb=" O ALA M 326 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ALA M 218 " --> pdb=" O VAL M 323 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ALA M 325 " --> pdb=" O ALA M 218 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG M 345 " --> pdb=" O GLY M 217 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ILE M 347 " --> pdb=" O LEU M 219 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'N' and resid 713 through 715 Processing sheet with id=AJ1, first strand: chain 'N' and resid 760 through 762 removed outlier: 6.430A pdb=" N ILE N 761 " --> pdb=" O LEU N 905 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ1 Processing sheet with id=AJ2, first strand: chain 'N' and resid 866 through 868 removed outlier: 3.810A pdb=" N VAL N 868 " --> pdb=" O MET N 773 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'O' and resid 341 through 342 removed outlier: 3.519A pdb=" N LEU O 347 " --> pdb=" O ASP O 342 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'P' and resid 359 through 361 Processing sheet with id=AJ5, first strand: chain 'Q' and resid 389 through 391 removed outlier: 4.286A pdb=" N VAL Q 389 " --> pdb=" O TYR Q 398 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'R' and resid 348 through 349 removed outlier: 3.562A pdb=" N VAL R 380 " --> pdb=" O GLU R 389 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'S' and resid 401 through 403 Processing sheet with id=AJ8, first strand: chain 'T' and resid 199 through 201 removed outlier: 3.604A pdb=" N LEU T 200 " --> pdb=" O VAL T 233 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'U' and resid 153 through 157 removed outlier: 4.250A pdb=" N ALA U 136 " --> pdb=" O LEU U 157 " (cutoff:3.500A) removed outlier: 9.697A pdb=" N LEU U 119 " --> pdb=" O LYS U 88 " (cutoff:3.500A) removed outlier: 7.246A pdb=" N ILE U 90 " --> pdb=" O LEU U 119 " (cutoff:3.500A) removed outlier: 7.968A pdb=" N LEU U 121 " --> pdb=" O ILE U 90 " (cutoff:3.500A) removed outlier: 6.928A pdb=" N TRP U 92 " --> pdb=" O LEU U 121 " (cutoff:3.500A) removed outlier: 5.194A pdb=" N LEU U 89 " --> pdb=" O GLY U 39 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N GLY U 39 " --> pdb=" O LEU U 89 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N GLY U 91 " --> pdb=" O ILE U 37 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N TYR U 93 " --> pdb=" O GLY U 35 " (cutoff:3.500A) removed outlier: 7.632A pdb=" N ASP U 40 " --> pdb=" O VAL U 48 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N VAL U 48 " --> pdb=" O ASP U 40 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LYS U 7 " --> pdb=" O ILE U 46 " (cutoff:3.500A) removed outlier: 8.138A pdb=" N VAL U 48 " --> pdb=" O LYS U 7 " (cutoff:3.500A) removed outlier: 7.413A pdb=" N THR U 9 " --> pdb=" O VAL U 48 " (cutoff:3.500A) removed outlier: 8.176A pdb=" N ASN U 50 " --> pdb=" O THR U 9 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'V' and resid 57 through 58 removed outlier: 7.202A pdb=" N THR V 26 " --> pdb=" O VAL V 63 " (cutoff:3.500A) removed outlier: 8.106A pdb=" N VAL V 65 " --> pdb=" O THR V 26 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N TYR V 28 " --> pdb=" O VAL V 65 " (cutoff:3.500A) removed outlier: 5.678A pdb=" N VAL V 27 " --> pdb=" O ASP V 202 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'V' and resid 50 through 54 removed outlier: 4.367A pdb=" N GLY V 106 " --> pdb=" O MET V 53 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N VAL V 152 " --> pdb=" O ASP V 142 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'W' and resid 63 through 66 removed outlier: 3.658A pdb=" N SER W 63 " --> pdb=" O LEU W 51 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N PHE W 65 " --> pdb=" O VAL W 49 " (cutoff:3.500A) removed outlier: 5.628A pdb=" N VAL W 49 " --> pdb=" O PHE W 65 " (cutoff:3.500A) removed outlier: 6.863A pdb=" N GLU W 4 " --> pdb=" O THR W 48 " (cutoff:3.500A) removed outlier: 8.379A pdb=" N GLY W 50 " --> pdb=" O GLU W 4 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N THR W 6 " --> pdb=" O GLY W 50 " (cutoff:3.500A) removed outlier: 7.900A pdb=" N ILE W 52 " --> pdb=" O THR W 6 " (cutoff:3.500A) removed outlier: 6.033A pdb=" N LEU W 8 " --> pdb=" O ILE W 52 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N PHE W 113 " --> pdb=" O VAL W 9 " (cutoff:3.500A) removed outlier: 7.051A pdb=" N GLN W 108 " --> pdb=" O ALA W 138 " (cutoff:3.500A) removed outlier: 8.019A pdb=" N ASP W 140 " --> pdb=" O GLN W 108 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ILE W 110 " --> pdb=" O ASP W 140 " (cutoff:3.500A) removed outlier: 7.642A pdb=" N ILE W 142 " --> pdb=" O ILE W 110 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N ALA W 112 " --> pdb=" O ILE W 142 " (cutoff:3.500A) removed outlier: 7.294A pdb=" N HIS W 170 " --> pdb=" O VAL W 137 " (cutoff:3.500A) removed outlier: 5.932A pdb=" N VAL W 139 " --> pdb=" O HIS W 170 " (cutoff:3.500A) removed outlier: 7.111A pdb=" N LEU W 172 " --> pdb=" O VAL W 139 " (cutoff:3.500A) removed outlier: 6.016A pdb=" N ILE W 141 " --> pdb=" O LEU W 172 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'X' and resid 35 through 36 removed outlier: 3.776A pdb=" N LYS X 36 " --> pdb=" O ASP X 47 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ASP X 47 " --> pdb=" O LYS X 36 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK4 Processing sheet with id=AK5, first strand: chain 'Z' and resid 914 through 916 4042 hydrogen bonds defined for protein. 11550 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: 55.04 Time building geometry restraints manager: 30.80 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: 35130 1.34 - 1.46: 23455 1.46 - 1.58: 48758 1.58 - 1.70: 0 1.70 - 1.82: 649 Bond restraints: 107992 Sorted by residual: bond pdb=" C ALA K 265 " pdb=" N PRO K 266 " ideal model delta sigma weight residual 1.334 1.577 -0.244 2.34e-02 1.83e+03 1.08e+02 bond pdb=" C GLU L 274 " pdb=" N PRO L 275 " ideal model delta sigma weight residual 1.334 1.564 -0.230 2.34e-02 1.83e+03 9.64e+01 bond pdb=" C ASP I 165 " pdb=" N PRO I 166 " ideal model delta sigma weight residual 1.334 1.459 -0.125 2.34e-02 1.83e+03 2.86e+01 bond pdb=" C VAL Z 253 " pdb=" N PRO Z 254 " ideal model delta sigma weight residual 1.339 1.382 -0.043 3.40e-02 8.65e+02 1.61e+00 bond pdb=" C ILE A 87 " pdb=" N PRO A 88 " ideal model delta sigma weight residual 1.335 1.350 -0.015 1.36e-02 5.41e+03 1.21e+00 ... (remaining 107987 not shown) Histogram of bond angle deviations from ideal: 100.28 - 107.02: 2304 107.02 - 113.77: 60574 113.77 - 120.51: 43822 120.51 - 127.26: 38396 127.26 - 134.01: 806 Bond angle restraints: 145902 Sorted by residual: angle pdb=" N ARG M 290 " pdb=" CA ARG M 290 " pdb=" C ARG M 290 " ideal model delta sigma weight residual 110.91 116.42 -5.51 1.17e+00 7.31e-01 2.22e+01 angle pdb=" C LYS L 426 " pdb=" CA LYS L 426 " pdb=" CB LYS L 426 " ideal model delta sigma weight residual 116.34 109.93 6.41 1.40e+00 5.10e-01 2.10e+01 angle pdb=" C ASP K 422 " pdb=" CA ASP K 422 " pdb=" CB ASP K 422 " ideal model delta sigma weight residual 117.23 112.18 5.05 1.36e+00 5.41e-01 1.38e+01 angle pdb=" C TYR l 6 " pdb=" N ASP l 7 " pdb=" CA ASP l 7 " ideal model delta sigma weight residual 121.54 127.72 -6.18 1.91e+00 2.74e-01 1.05e+01 angle pdb=" C THR b 41 " pdb=" N GLY b 42 " pdb=" CA GLY b 42 " ideal model delta sigma weight residual 121.41 127.43 -6.02 1.96e+00 2.60e-01 9.43e+00 ... (remaining 145897 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.99: 64528 15.99 - 31.98: 729 31.98 - 47.97: 357 47.97 - 63.96: 48 63.96 - 79.95: 10 Dihedral angle restraints: 65672 sinusoidal: 26459 harmonic: 39213 Sorted by residual: dihedral pdb=" CA THR 1 41 " pdb=" C THR 1 41 " pdb=" N GLY 1 42 " pdb=" CA GLY 1 42 " ideal model delta harmonic sigma weight residual 180.00 150.27 29.73 0 5.00e+00 4.00e-02 3.54e+01 dihedral pdb=" CA THR b 41 " pdb=" C THR b 41 " pdb=" N GLY b 42 " pdb=" CA GLY b 42 " ideal model delta harmonic sigma weight residual 180.00 150.47 29.53 0 5.00e+00 4.00e-02 3.49e+01 dihedral pdb=" CA SER L 292 " pdb=" C SER L 292 " pdb=" N GLU L 293 " pdb=" CA GLU L 293 " ideal model delta harmonic sigma weight residual 180.00 151.44 28.56 0 5.00e+00 4.00e-02 3.26e+01 ... (remaining 65669 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.035: 11431 0.035 - 0.069: 3837 0.069 - 0.104: 908 0.104 - 0.138: 399 0.138 - 0.173: 10 Chirality restraints: 16585 Sorted by residual: chirality pdb=" CB ILE K 158 " pdb=" CA ILE K 158 " pdb=" CG1 ILE K 158 " pdb=" CG2 ILE K 158 " both_signs ideal model delta sigma weight residual False 2.64 2.82 -0.17 2.00e-01 2.50e+01 7.47e-01 chirality pdb=" CB ILE R 241 " pdb=" CA ILE R 241 " pdb=" CG1 ILE R 241 " pdb=" CG2 ILE R 241 " both_signs ideal model delta sigma weight residual False 2.64 2.82 -0.17 2.00e-01 2.50e+01 7.36e-01 chirality pdb=" CB VAL P 134 " pdb=" CA VAL P 134 " pdb=" CG1 VAL P 134 " pdb=" CG2 VAL P 134 " both_signs ideal model delta sigma weight residual False -2.63 -2.46 -0.17 2.00e-01 2.50e+01 7.28e-01 ... (remaining 16582 not shown) Planarity restraints: 18788 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLY 3 106 " -0.046 5.00e-02 4.00e+02 6.94e-02 7.71e+00 pdb=" N PRO 3 107 " 0.120 5.00e-02 4.00e+02 pdb=" CA PRO 3 107 " -0.036 5.00e-02 4.00e+02 pdb=" CD PRO 3 107 " -0.038 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY L 124 " 0.045 5.00e-02 4.00e+02 6.80e-02 7.39e+00 pdb=" N PRO L 125 " -0.118 5.00e-02 4.00e+02 pdb=" CA PRO L 125 " 0.035 5.00e-02 4.00e+02 pdb=" CD PRO L 125 " 0.038 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY h 101 " 0.041 5.00e-02 4.00e+02 6.13e-02 6.00e+00 pdb=" N PRO h 102 " -0.106 5.00e-02 4.00e+02 pdb=" CA PRO h 102 " 0.031 5.00e-02 4.00e+02 pdb=" CD PRO h 102 " 0.034 5.00e-02 4.00e+02 ... (remaining 18785 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.76: 14212 2.76 - 3.29: 98547 3.29 - 3.83: 165623 3.83 - 4.36: 199594 4.36 - 4.90: 343933 Nonbonded interactions: 821909 Sorted by model distance: nonbonded pdb=" OG SER b 21 " pdb=" OG SER b 150 " model vdw 2.220 2.440 nonbonded pdb=" O LYS O 47 " pdb=" OH TYR O 81 " model vdw 2.228 2.440 nonbonded pdb=" OG1 THR e 46 " pdb=" O ASP e 219 " model vdw 2.232 2.440 nonbonded pdb=" O ALA 1 181 " pdb=" OG SER 1 188 " model vdw 2.234 2.440 nonbonded pdb=" OD1 ASN e 106 " pdb=" OH TYR e 142 " model vdw 2.234 2.440 ... (remaining 821904 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' and resid 5 through 247) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.650 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.090 Extract box with map and model: 12.920 Check model and map are aligned: 1.160 Set scattering table: 0.720 Process input model: 218.270 Find NCS groups from input model: 6.330 Set up NCS constraints: 0.530 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.460 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 244.140 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6994 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 0.244 107992 Z= 0.122 Angle : 0.396 10.343 145902 Z= 0.227 Chirality : 0.039 0.173 16585 Planarity : 0.003 0.069 18788 Dihedral : 7.118 79.946 40445 Min Nonbonded Distance : 2.220 Molprobity Statistics. All-atom Clashscore : 6.65 Ramachandran Plot: Outliers : 0.07 % Allowed : 5.81 % Favored : 94.12 % Rotamer: Outliers : 0.00 % Allowed : 0.09 % Favored : 99.91 % 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: -3.52 (0.06), residues: 13383 helix: -3.69 (0.04), residues: 5186 sheet: -1.09 (0.10), residues: 1880 loop : -1.33 (0.07), residues: 6317 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP N 742 HIS 0.004 0.000 HIS i 145 PHE 0.010 0.001 PHE a 69 TYR 0.016 0.001 TYR M 77 ARG 0.003 0.000 ARG K 281 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5062 residues out of total 11630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 5062 time to evaluate : 8.969 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: 1 51 ASP cc_start: 0.8317 (t0) cc_final: 0.7506 (p0) REVERT: 1 54 THR cc_start: 0.8648 (m) cc_final: 0.8249 (p) REVERT: 1 88 GLN cc_start: 0.8099 (mt0) cc_final: 0.7895 (mt0) REVERT: 1 102 LYS cc_start: 0.8857 (ttpp) cc_final: 0.8524 (ttmt) REVERT: 1 104 LEU cc_start: 0.9043 (mt) cc_final: 0.8843 (mt) REVERT: 2 71 TRP cc_start: 0.8486 (m100) cc_final: 0.7950 (m100) REVERT: 2 72 CYS cc_start: 0.8833 (t) cc_final: 0.8624 (p) REVERT: 2 87 LEU cc_start: 0.9002 (mt) cc_final: 0.8741 (tp) REVERT: 2 110 GLN cc_start: 0.8745 (tp40) cc_final: 0.8338 (tp40) REVERT: 2 176 THR cc_start: 0.8762 (p) cc_final: 0.8478 (t) REVERT: 3 51 LEU cc_start: 0.9231 (tp) cc_final: 0.9007 (tp) REVERT: 3 69 TYR cc_start: 0.8829 (t80) cc_final: 0.8493 (t80) REVERT: 3 121 ILE cc_start: 0.8646 (pt) cc_final: 0.8164 (mm) REVERT: 3 131 ASP cc_start: 0.7085 (t0) cc_final: 0.6641 (t0) REVERT: 3 188 TYR cc_start: 0.8458 (m-80) cc_final: 0.8243 (m-80) REVERT: 4 77 PRO cc_start: 0.7935 (Cg_endo) cc_final: 0.7687 (Cg_exo) REVERT: 4 124 THR cc_start: 0.8684 (m) cc_final: 0.8372 (p) REVERT: 4 125 LYS cc_start: 0.9115 (ttpp) cc_final: 0.8792 (tttm) REVERT: 5 131 GLU cc_start: 0.8347 (mm-30) cc_final: 0.8096 (mp0) REVERT: 5 134 LEU cc_start: 0.9152 (tp) cc_final: 0.8908 (tp) REVERT: 5 237 LEU cc_start: 0.9161 (tp) cc_final: 0.8888 (tp) REVERT: 5 243 ASP cc_start: 0.8585 (t0) cc_final: 0.8369 (t0) REVERT: 6 38 ASP cc_start: 0.8697 (p0) cc_final: 0.8406 (p0) REVERT: 6 101 LYS cc_start: 0.8967 (tttt) cc_final: 0.8709 (tttt) REVERT: 6 129 ILE cc_start: 0.8854 (mt) cc_final: 0.8630 (mp) REVERT: 6 193 TYR cc_start: 0.6151 (m-80) cc_final: 0.5762 (m-80) REVERT: 6 205 ASP cc_start: 0.7082 (m-30) cc_final: 0.6511 (m-30) REVERT: 6 223 ILE cc_start: 0.8431 (tt) cc_final: 0.8194 (tt) REVERT: 7 48 LYS cc_start: 0.8454 (mtpt) cc_final: 0.7893 (mtmm) REVERT: 7 76 ILE cc_start: 0.8560 (mt) cc_final: 0.7296 (pt) REVERT: 7 102 ASP cc_start: 0.8015 (m-30) cc_final: 0.7731 (m-30) REVERT: 7 126 PHE cc_start: 0.9024 (t80) cc_final: 0.8821 (t80) REVERT: 7 135 GLN cc_start: 0.8574 (mt0) cc_final: 0.8323 (mm-40) REVERT: 7 174 THR cc_start: 0.8833 (m) cc_final: 0.8403 (p) REVERT: b 101 PHE cc_start: 0.8846 (m-80) cc_final: 0.8018 (m-80) REVERT: b 151 THR cc_start: 0.8507 (p) cc_final: 0.8181 (p) REVERT: b 208 TYR cc_start: 0.8128 (m-80) cc_final: 0.7839 (m-80) REVERT: b 210 ASP cc_start: 0.8188 (p0) cc_final: 0.7979 (p0) REVERT: i 105 VAL cc_start: 0.8430 (t) cc_final: 0.8102 (p) REVERT: i 215 TYR cc_start: 0.8722 (t80) cc_final: 0.8434 (t80) REVERT: i 218 ASN cc_start: 0.7667 (m-40) cc_final: 0.7428 (m-40) REVERT: h 43 ILE cc_start: 0.8845 (mt) cc_final: 0.8534 (mp) REVERT: h 82 ILE cc_start: 0.8758 (tt) cc_final: 0.8468 (tt) REVERT: h 137 ILE cc_start: 0.8727 (mt) cc_final: 0.8466 (mm) REVERT: h 157 ASN cc_start: 0.7834 (m-40) cc_final: 0.7580 (m-40) REVERT: h 190 ILE cc_start: 0.8965 (mp) cc_final: 0.8688 (mp) REVERT: g 67 TYR cc_start: 0.8473 (t80) cc_final: 0.7372 (t80) REVERT: g 86 GLN cc_start: 0.8558 (tp40) cc_final: 0.8175 (tm-30) REVERT: g 117 TYR cc_start: 0.7327 (m-80) cc_final: 0.7026 (m-10) REVERT: g 140 THR cc_start: 0.8736 (p) cc_final: 0.8358 (t) REVERT: g 152 MET cc_start: 0.7421 (mtp) cc_final: 0.7040 (mtp) REVERT: f 136 SER cc_start: 0.9210 (m) cc_final: 0.8956 (p) REVERT: f 149 ILE cc_start: 0.8221 (tt) cc_final: 0.7983 (tp) REVERT: f 187 ILE cc_start: 0.9095 (mt) cc_final: 0.8842 (mt) REVERT: f 191 ASP cc_start: 0.8293 (p0) cc_final: 0.7213 (p0) REVERT: f 212 TYR cc_start: 0.8289 (m-80) cc_final: 0.7664 (m-80) REVERT: f 252 LEU cc_start: 0.8100 (mt) cc_final: 0.7623 (mt) REVERT: f 283 ASN cc_start: 0.8258 (m-40) cc_final: 0.7561 (m-40) REVERT: e 26 ASP cc_start: 0.8185 (t0) cc_final: 0.7947 (t0) REVERT: e 27 ASN cc_start: 0.8072 (m110) cc_final: 0.7849 (m-40) REVERT: e 46 THR cc_start: 0.8548 (p) cc_final: 0.8335 (p) REVERT: e 150 TYR cc_start: 0.7688 (p90) cc_final: 0.7417 (p90) REVERT: e 163 SER cc_start: 0.8600 (p) cc_final: 0.8277 (p) REVERT: e 195 SER cc_start: 0.8791 (p) cc_final: 0.8585 (m) REVERT: e 206 SER cc_start: 0.8743 (m) cc_final: 0.8441 (p) REVERT: e 213 ARG cc_start: 0.8490 (mmt180) cc_final: 0.7336 (mmt180) REVERT: e 219 ASP cc_start: 0.6835 (m-30) cc_final: 0.6594 (m-30) REVERT: A 78 THR cc_start: 0.8586 (p) cc_final: 0.8243 (t) REVERT: A 119 LYS cc_start: 0.8957 (tttt) cc_final: 0.8653 (ttmt) REVERT: A 130 GLN cc_start: 0.8601 (tt0) cc_final: 0.8300 (tt0) REVERT: A 167 LYS cc_start: 0.8905 (mttt) cc_final: 0.7650 (mtpp) REVERT: B 117 ILE cc_start: 0.9503 (mt) cc_final: 0.9230 (tp) REVERT: B 178 ARG cc_start: 0.8090 (mtt-85) cc_final: 0.7662 (mtt90) REVERT: B 185 LEU cc_start: 0.8706 (tt) cc_final: 0.8479 (tt) REVERT: C 7 ASP cc_start: 0.7724 (t0) cc_final: 0.7341 (t0) REVERT: C 65 LYS cc_start: 0.8517 (mmtt) cc_final: 0.8152 (mmtp) REVERT: C 70 ASN cc_start: 0.8342 (t0) cc_final: 0.7642 (t0) REVERT: C 119 LYS cc_start: 0.8971 (mtmm) cc_final: 0.8721 (mtpt) REVERT: C 124 GLN cc_start: 0.8096 (mt0) cc_final: 0.7189 (mt0) REVERT: D -224 HIS cc_start: 0.7492 (m-70) cc_final: 0.7213 (m90) REVERT: D -184 ASP cc_start: 0.5742 (t0) cc_final: 0.5536 (t0) REVERT: D -145 SER cc_start: 0.9151 (m) cc_final: 0.8931 (p) REVERT: D -132 TYR cc_start: 0.8698 (t80) cc_final: 0.8382 (t80) REVERT: D -98 ASP cc_start: 0.7088 (t0) cc_final: 0.5113 (t70) REVERT: D -97 ASP cc_start: 0.7973 (p0) cc_final: 0.7638 (p0) REVERT: D -92 TYR cc_start: 0.7714 (m-80) cc_final: 0.7417 (m-80) REVERT: D -58 LYS cc_start: 0.8554 (mttt) cc_final: 0.8164 (tptp) REVERT: E 24 VAL cc_start: 0.9391 (t) cc_final: 0.9060 (p) REVERT: E 106 ASP cc_start: 0.8608 (m-30) cc_final: 0.8328 (t0) REVERT: E 108 ASN cc_start: 0.7986 (t0) cc_final: 0.7690 (m110) REVERT: E 109 VAL cc_start: 0.9338 (t) cc_final: 0.9128 (p) REVERT: E 113 THR cc_start: 0.9052 (m) cc_final: 0.8803 (m) REVERT: E 147 HIS cc_start: 0.7418 (t70) cc_final: 0.6722 (t70) REVERT: E 180 GLN cc_start: 0.8403 (tp40) cc_final: 0.8196 (tp-100) REVERT: E 212 LEU cc_start: 0.7964 (tp) cc_final: 0.7419 (tp) REVERT: E 244 LYS cc_start: 0.8218 (mttt) cc_final: 0.7884 (mtpp) REVERT: F 33 SER cc_start: 0.7976 (t) cc_final: 0.7250 (p) REVERT: F 94 TYR cc_start: 0.8466 (t80) cc_final: 0.8033 (t80) REVERT: F 189 LEU cc_start: 0.7962 (mt) cc_final: 0.7662 (mt) REVERT: F 225 TYR cc_start: 0.7853 (m-80) cc_final: 0.7524 (m-10) REVERT: G 8 TYR cc_start: 0.8029 (m-80) cc_final: 0.7687 (m-80) REVERT: G 66 LYS cc_start: 0.7796 (ttmm) cc_final: 0.7530 (tttt) REVERT: G 69 VAL cc_start: 0.8759 (t) cc_final: 0.7840 (p) REVERT: G 109 ILE cc_start: 0.8543 (mm) cc_final: 0.8175 (mm) REVERT: G 141 VAL cc_start: 0.9028 (t) cc_final: 0.8681 (p) REVERT: G 165 THR cc_start: 0.8606 (t) cc_final: 0.8244 (p) REVERT: G 202 LEU cc_start: 0.9096 (mt) cc_final: 0.8861 (mp) REVERT: G 211 ASP cc_start: 0.7159 (t0) cc_final: 0.6541 (t0) REVERT: c 75 ILE cc_start: 0.8921 (mm) cc_final: 0.8599 (mt) REVERT: c 100 GLU cc_start: 0.8620 (mm-30) cc_final: 0.8272 (mm-30) REVERT: c 179 THR cc_start: 0.8807 (m) cc_final: 0.8555 (t) REVERT: j 23 TYR cc_start: 0.6956 (m-10) cc_final: 0.6286 (m-10) REVERT: j 37 ILE cc_start: 0.8756 (mt) cc_final: 0.8264 (mm) REVERT: j 71 ILE cc_start: 0.8241 (mt) cc_final: 0.8016 (mt) REVERT: j 109 LEU cc_start: 0.8353 (mt) cc_final: 0.8100 (tp) REVERT: d 71 ASP cc_start: 0.7826 (m-30) cc_final: 0.7605 (t0) REVERT: d 105 ASP cc_start: 0.8097 (m-30) cc_final: 0.7895 (m-30) REVERT: d 227 GLN cc_start: 0.7874 (tt0) cc_final: 0.7581 (tm-30) REVERT: n 81 ASP cc_start: 0.8312 (m-30) cc_final: 0.8109 (m-30) REVERT: n 106 VAL cc_start: 0.9261 (t) cc_final: 0.8870 (m) REVERT: m 104 ASP cc_start: 0.8497 (t0) cc_final: 0.8182 (m-30) REVERT: m 148 ASP cc_start: 0.7821 (p0) cc_final: 0.7522 (m-30) REVERT: m 220 SER cc_start: 0.8269 (p) cc_final: 0.7942 (t) REVERT: m 229 LYS cc_start: 0.7833 (tttt) cc_final: 0.7553 (ttpt) REVERT: l 86 ASN cc_start: 0.8768 (m-40) cc_final: 0.7903 (m-40) REVERT: l 144 LEU cc_start: 0.8607 (tt) cc_final: 0.7344 (tt) REVERT: l 149 PRO cc_start: 0.9039 (Cg_exo) cc_final: 0.8740 (Cg_endo) REVERT: l 182 ILE cc_start: 0.7409 (mt) cc_final: 0.6834 (mm) REVERT: l 234 ILE cc_start: 0.7014 (mm) cc_final: 0.6769 (mm) REVERT: k 44 ASP cc_start: 0.6680 (p0) cc_final: 0.6405 (t70) REVERT: k 74 ILE cc_start: 0.8298 (mt) cc_final: 0.7962 (mt) REVERT: k 129 VAL cc_start: 0.8249 (m) cc_final: 0.8021 (m) REVERT: H 105 ILE cc_start: 0.7163 (mt) cc_final: 0.6418 (mm) REVERT: H 145 TYR cc_start: 0.8173 (m-80) cc_final: 0.7675 (m-80) REVERT: H 174 VAL cc_start: 0.8144 (t) cc_final: 0.7390 (p) REVERT: H 182 ASN cc_start: 0.8075 (t0) cc_final: 0.7505 (m110) REVERT: H 217 GLN cc_start: 0.7803 (mp10) cc_final: 0.7364 (pm20) REVERT: H 223 GLU cc_start: 0.8295 (mt-10) cc_final: 0.7965 (pp20) REVERT: H 224 VAL cc_start: 0.8415 (m) cc_final: 0.8193 (p) REVERT: H 286 GLU cc_start: 0.8445 (tp30) cc_final: 0.8027 (tp30) REVERT: H 339 GLN cc_start: 0.8684 (mm-40) cc_final: 0.8349 (mt0) REVERT: H 341 ASP cc_start: 0.8101 (t0) cc_final: 0.7766 (p0) REVERT: H 410 LEU cc_start: 0.8959 (mt) cc_final: 0.8746 (mt) REVERT: H 415 THR cc_start: 0.8560 (p) cc_final: 0.7758 (p) REVERT: H 418 GLU cc_start: 0.8426 (mt-10) cc_final: 0.8167 (mp0) REVERT: H 449 LYS cc_start: 0.8834 (tptt) cc_final: 0.8632 (tttp) REVERT: I 132 ILE cc_start: 0.7088 (mt) cc_final: 0.5591 (mm) REVERT: I 148 LEU cc_start: 0.7888 (tp) cc_final: 0.7323 (tp) REVERT: I 191 ILE cc_start: 0.8765 (mt) cc_final: 0.8388 (mt) REVERT: I 244 PHE cc_start: 0.8575 (t80) cc_final: 0.8264 (t80) REVERT: I 248 VAL cc_start: 0.8683 (t) cc_final: 0.8205 (p) REVERT: I 254 GLN cc_start: 0.8025 (mm-40) cc_final: 0.7791 (mm-40) REVERT: I 269 LYS cc_start: 0.8923 (tttt) cc_final: 0.8470 (ptmt) REVERT: I 358 LYS cc_start: 0.8807 (mttt) cc_final: 0.8312 (mttm) REVERT: I 415 ASP cc_start: 0.6017 (m-30) cc_final: 0.4054 (m-30) REVERT: I 426 ASN cc_start: 0.7533 (m-40) cc_final: 0.7122 (t0) REVERT: J 47 GLN cc_start: 0.7067 (mm-40) cc_final: 0.6307 (tt0) REVERT: J 84 VAL cc_start: 0.8686 (p) cc_final: 0.8443 (m) REVERT: J 204 HIS cc_start: 0.7888 (t70) cc_final: 0.7614 (t-90) REVERT: J 330 ILE cc_start: 0.8197 (mt) cc_final: 0.7650 (mt) REVERT: J 378 THR cc_start: 0.8475 (p) cc_final: 0.8160 (t) REVERT: K 64 GLN cc_start: 0.6255 (mt0) cc_final: 0.5310 (mp10) REVERT: K 76 LYS cc_start: 0.8747 (mttt) cc_final: 0.8334 (pttp) REVERT: K 77 ARG cc_start: 0.7890 (mtt180) cc_final: 0.7312 (mmt90) REVERT: K 86 VAL cc_start: 0.7088 (t) cc_final: 0.6489 (p) REVERT: K 180 GLN cc_start: 0.7539 (tt0) cc_final: 0.7245 (tt0) REVERT: K 196 ASP cc_start: 0.7979 (m-30) cc_final: 0.7467 (m-30) REVERT: K 408 GLU cc_start: 0.8045 (mt-10) cc_final: 0.7808 (mm-30) REVERT: L 87 LEU cc_start: 0.7962 (mt) cc_final: 0.7678 (mt) REVERT: L 91 THR cc_start: 0.7312 (m) cc_final: 0.6562 (m) REVERT: L 94 ASP cc_start: 0.7684 (m-30) cc_final: 0.7235 (m-30) REVERT: L 109 MET cc_start: 0.8042 (mmp) cc_final: 0.5983 (mmp) REVERT: L 131 VAL cc_start: 0.7533 (m) cc_final: 0.5969 (m) REVERT: L 158 ILE cc_start: 0.8493 (mt) cc_final: 0.8157 (tt) REVERT: L 168 TYR cc_start: 0.6119 (m-80) cc_final: 0.5833 (m-80) REVERT: L 221 TYR cc_start: 0.7471 (p90) cc_final: 0.6068 (p90) REVERT: L 246 SER cc_start: 0.7055 (t) cc_final: 0.6567 (t) REVERT: L 258 GLU cc_start: 0.8058 (tp30) cc_final: 0.7304 (mm-30) REVERT: L 344 ASP cc_start: 0.7780 (m-30) cc_final: 0.7542 (m-30) REVERT: L 413 ASP cc_start: 0.8372 (m-30) cc_final: 0.8045 (m-30) REVERT: M 143 ASN cc_start: 0.9021 (t0) cc_final: 0.7833 (t0) REVERT: M 168 LYS cc_start: 0.7358 (tttt) cc_final: 0.7158 (mmmt) REVERT: M 226 THR cc_start: 0.0028 (m) cc_final: -0.0746 (p) REVERT: M 251 LEU cc_start: 0.9152 (mt) cc_final: 0.8900 (mt) REVERT: M 255 TYR cc_start: 0.7820 (m-80) cc_final: 0.7561 (m-80) REVERT: M 265 ASP cc_start: 0.8058 (m-30) cc_final: 0.7221 (t0) REVERT: M 281 ASP cc_start: 0.7669 (t0) cc_final: 0.7197 (p0) REVERT: M 392 LYS cc_start: 0.8291 (tttt) cc_final: 0.7679 (mttt) REVERT: M 401 ILE cc_start: 0.8903 (mt) cc_final: 0.8526 (tt) REVERT: M 416 VAL cc_start: 0.9223 (t) cc_final: 0.9017 (p) REVERT: N 144 CYS cc_start: 0.6772 (m) cc_final: 0.5282 (t) REVERT: N 151 LYS cc_start: 0.1197 (mttt) cc_final: 0.0785 (mmtp) REVERT: N 295 THR cc_start: 0.4486 (m) cc_final: 0.4233 (p) REVERT: N 470 LEU cc_start: 0.5868 (mp) cc_final: 0.5569 (pp) REVERT: N 597 ARG cc_start: 0.7032 (ttp80) cc_final: 0.6483 (ptp90) REVERT: N 715 ILE cc_start: 0.5185 (mt) cc_final: 0.4958 (mm) REVERT: N 774 ASN cc_start: 0.8353 (t0) cc_final: 0.7466 (p0) REVERT: N 864 LYS cc_start: 0.7337 (mttt) cc_final: 0.7127 (mmmt) REVERT: N 895 LYS cc_start: 0.6931 (mttt) cc_final: 0.6374 (tptt) REVERT: O 151 ASP cc_start: 0.8760 (m-30) cc_final: 0.8235 (m-30) REVERT: O 222 LEU cc_start: 0.8596 (tp) cc_final: 0.8233 (pp) REVERT: O 223 LEU cc_start: 0.5259 (mt) cc_final: 0.5033 (mt) REVERT: O 271 LYS cc_start: 0.9152 (mttt) cc_final: 0.8747 (mmtm) REVERT: O 334 LEU cc_start: 0.8465 (mt) cc_final: 0.8240 (tt) REVERT: P 161 CYS cc_start: 0.8452 (t) cc_final: 0.8048 (p) REVERT: P 180 ILE cc_start: 0.9172 (mm) cc_final: 0.8940 (tt) REVERT: P 235 LEU cc_start: 0.7572 (mt) cc_final: 0.7255 (mt) REVERT: P 408 SER cc_start: 0.8850 (p) cc_final: 0.8487 (t) REVERT: Q 3 LEU cc_start: 0.7002 (tp) cc_final: 0.6562 (mt) REVERT: Q 68 MET cc_start: 0.2108 (ttp) cc_final: 0.1493 (tpt) REVERT: Q 97 LEU cc_start: 0.8236 (mt) cc_final: 0.7972 (tp) REVERT: Q 100 LEU cc_start: 0.8831 (mt) cc_final: 0.8192 (mp) REVERT: Q 131 VAL cc_start: 0.8253 (t) cc_final: 0.8042 (t) REVERT: Q 214 THR cc_start: 0.8394 (m) cc_final: 0.8164 (p) REVERT: Q 248 ASN cc_start: 0.8588 (m-40) cc_final: 0.8349 (p0) REVERT: Q 259 CYS cc_start: 0.8572 (m) cc_final: 0.8311 (m) REVERT: Q 421 LYS cc_start: 0.8461 (mttt) cc_final: 0.8187 (tptp) REVERT: R 146 ASP cc_start: 0.6486 (m-30) cc_final: 0.6051 (m-30) REVERT: R 152 LYS cc_start: 0.8701 (mttt) cc_final: 0.8429 (mttt) REVERT: R 206 ARG cc_start: 0.7627 (mtm-85) cc_final: 0.6669 (mtp-110) REVERT: R 389 GLU cc_start: 0.7909 (mt-10) cc_final: 0.7427 (mp0) REVERT: R 405 LYS cc_start: 0.8844 (mttt) cc_final: 0.8584 (mptt) REVERT: S 76 PHE cc_start: 0.8393 (t80) cc_final: 0.8073 (t80) REVERT: S 82 TYR cc_start: 0.7087 (p90) cc_final: 0.6780 (p90) REVERT: S 145 PHE cc_start: 0.6425 (t80) cc_final: 0.5907 (t80) REVERT: S 286 TYR cc_start: 0.5014 (m-80) cc_final: 0.4770 (m-10) REVERT: S 290 ASN cc_start: 0.9023 (t0) cc_final: 0.8792 (p0) REVERT: S 347 HIS cc_start: 0.5257 (m90) cc_final: 0.4540 (t70) REVERT: S 437 ASN cc_start: 0.7070 (m110) cc_final: 0.6319 (t0) REVERT: T 15 PHE cc_start: 0.5851 (t80) cc_final: 0.5552 (t80) REVERT: T 250 MET cc_start: 0.7343 (mmm) cc_final: 0.6997 (mmm) REVERT: U 15 LEU cc_start: 0.8748 (mt) cc_final: 0.8079 (tp) REVERT: U 171 VAL cc_start: 0.8697 (t) cc_final: 0.8454 (m) REVERT: U 198 LYS cc_start: 0.8775 (tttt) cc_final: 0.8408 (tppt) REVERT: U 263 LYS cc_start: 0.5899 (mttt) cc_final: 0.5451 (pttm) REVERT: U 273 LEU cc_start: 0.9071 (mt) cc_final: 0.8674 (tt) REVERT: U 284 SER cc_start: 0.7994 (m) cc_final: 0.7314 (p) REVERT: U 289 ASP cc_start: 0.7209 (m-30) cc_final: 0.6839 (m-30) REVERT: V 34 LEU cc_start: 0.8517 (tp) cc_final: 0.8011 (tt) REVERT: V 45 VAL cc_start: 0.7770 (t) cc_final: 0.7387 (t) REVERT: V 121 VAL cc_start: 0.8415 (t) cc_final: 0.8026 (p) REVERT: V 144 ILE cc_start: 0.8534 (mm) cc_final: 0.8273 (mt) REVERT: V 150 LYS cc_start: 0.6052 (mttp) cc_final: 0.5468 (mmmt) REVERT: V 245 VAL cc_start: 0.8675 (p) cc_final: 0.8051 (p) REVERT: V 249 GLU cc_start: 0.8049 (mt-10) cc_final: 0.7641 (mp0) REVERT: V 251 TYR cc_start: 0.8615 (m-10) cc_final: 0.8375 (m-80) REVERT: V 257 GLU cc_start: 0.8183 (tt0) cc_final: 0.7618 (tt0) REVERT: V 260 GLU cc_start: 0.8783 (mt-10) cc_final: 0.7954 (pp20) REVERT: V 261 LEU cc_start: 0.7641 (mt) cc_final: 0.6604 (mt) REVERT: V 290 ASN cc_start: 0.7589 (m-40) cc_final: 0.6760 (m-40) REVERT: W 82 GLU cc_start: 0.7939 (pt0) cc_final: 0.7541 (mm-30) REVERT: W 84 LYS cc_start: 0.8502 (mttt) cc_final: 0.8151 (mppt) REVERT: Z 272 TYR cc_start: 0.4651 (m-80) cc_final: 0.4272 (m-80) REVERT: Z 282 ILE cc_start: 0.4932 (mt) cc_final: 0.4119 (mp) REVERT: Z 302 SER cc_start: 0.6057 (p) cc_final: 0.5843 (t) REVERT: Z 380 ASN cc_start: 0.6889 (t0) cc_final: 0.4584 (m110) REVERT: Z 562 TRP cc_start: 0.3344 (p-90) cc_final: 0.2379 (p-90) REVERT: Z 587 THR cc_start: 0.7299 (m) cc_final: 0.7055 (m) REVERT: Z 761 PHE cc_start: 0.6379 (m-10) cc_final: 0.5965 (m-10) REVERT: Z 775 MET cc_start: 0.6150 (mmt) cc_final: 0.5738 (mmt) REVERT: Z 903 MET cc_start: -0.1415 (mmt) cc_final: -0.2077 (mmt) outliers start: 0 outliers final: 0 residues processed: 5062 average time/residue: 1.0088 time to fit residues: 8562.4615 Evaluate side-chains 2369 residues out of total 11630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2369 time to evaluate : 8.816 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 1126 optimal weight: 6.9990 chunk 1011 optimal weight: 8.9990 chunk 561 optimal weight: 10.0000 chunk 345 optimal weight: 4.9990 chunk 682 optimal weight: 9.9990 chunk 540 optimal weight: 9.9990 chunk 1045 optimal weight: 6.9990 chunk 404 optimal weight: 0.9990 chunk 635 optimal weight: 0.2980 chunk 778 optimal weight: 5.9990 chunk 1211 optimal weight: 1.9990 overall best weight: 2.8588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 57 HIS 1 160 ASN 2 39 ASN 2 114 GLN 2 115 HIS ** 2 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 64 ASN 3 72 ASN 3 204 GLN 4 41 HIS 4 86 GLN ** 4 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 146 HIS ** 4 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 84 GLN 5 99 ASN 5 141 HIS 5 263 HIS 5 284 ASN ** 6 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 55 ASN 6 111 ASN 6 113 GLN 6 114 HIS 6 177 ASN 7 141 ASN ** 7 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 57 HIS b 79 GLN ** b 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 180 GLN ** i 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 189 GLN h 145 GLN g 166 GLN f 254 HIS f 263 HIS f 266 HIS f 283 ASN e 113 GLN a 141 ASN a 145 ASN A 27 GLN ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 193 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 168 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D-221 GLN ** D -73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D -62 ASN ** D -5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 73 HIS F 4 ASN F 31 GLN F 41 ASN ** F 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 148 GLN G 127 ASN G 144 ASN ** d 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 235 GLN ** m 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 210 ASN k 123 HIS k 183 HIS ** k 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 98 GLN I 151 HIS ** I 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 274 ASN J 47 GLN ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 295 ASN ** J 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 391 ASN K 388 GLN L 302 GLN ** L 364 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 393 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 240 ASN ** M 364 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 34 GLN N 116 GLN N 226 ASN N 308 ASN ** N 329 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 375 HIS ** N 613 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 719 ASN N 738 GLN ** O 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 122 HIS ** O 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 282 GLN ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 183 GLN ** P 210 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 246 GLN P 336 HIS P 385 ASN Q 16 ASN Q 106 GLN ** Q 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 226 HIS Q 346 ASN ** Q 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 23 ASN R 73 ASN R 100 ASN R 130 GLN ** R 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 376 GLN ** R 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 283 GLN ** S 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 417 GLN ** S 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 459 GLN S 469 ASN T 38 ASN ** T 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 92 ASN U 75 ASN U 84 ASN ** U 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 230 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 133 ASN ** V 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 190 HIS ** V 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 250 GLN W 42 ASN W 184 ASN X 38 ASN X 94 ASN Z 275 GLN Z 387 ASN ** Z 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 810 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 97 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7553 moved from start: 0.5264 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.115 107992 Z= 0.346 Angle : 0.761 13.889 145902 Z= 0.394 Chirality : 0.047 0.242 16585 Planarity : 0.005 0.123 18788 Dihedral : 4.112 38.105 14622 Min Nonbonded Distance : 1.992 Molprobity Statistics. All-atom Clashscore : 18.97 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.30 % Favored : 96.59 % Rotamer: Outliers : 3.82 % Allowed : 13.51 % Favored : 82.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.01 (0.06), residues: 13383 helix: -1.60 (0.06), residues: 5581 sheet: -0.71 (0.11), residues: 1999 loop : -1.08 (0.08), residues: 5803 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP 1 61 HIS 0.012 0.002 HIS l 110 PHE 0.038 0.002 PHE M 349 TYR 0.037 0.002 TYR T 81 ARG 0.015 0.001 ARG I 304 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2847 residues out of total 11630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 444 poor density : 2403 time to evaluate : 9.112 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: 1 49 VAL cc_start: 0.8807 (OUTLIER) cc_final: 0.8596 (p) REVERT: 1 51 ASP cc_start: 0.8136 (t0) cc_final: 0.7710 (p0) REVERT: 1 125 ASN cc_start: 0.7778 (OUTLIER) cc_final: 0.7383 (p0) REVERT: 1 128 GLU cc_start: 0.7565 (mp0) cc_final: 0.7192 (mp0) REVERT: 1 156 TYR cc_start: 0.8966 (t80) cc_final: 0.8053 (t80) REVERT: 1 175 LYS cc_start: 0.9193 (OUTLIER) cc_final: 0.8841 (ttmm) REVERT: 1 203 GLU cc_start: 0.8672 (tm-30) cc_final: 0.8279 (tm-30) REVERT: 1 208 TYR cc_start: 0.8753 (m-80) cc_final: 0.8310 (m-80) REVERT: 2 110 GLN cc_start: 0.9063 (tp40) cc_final: 0.8647 (tp40) REVERT: 3 69 TYR cc_start: 0.9050 (t80) cc_final: 0.8556 (t80) REVERT: 3 96 TYR cc_start: 0.9283 (t80) cc_final: 0.8874 (t80) REVERT: 3 188 TYR cc_start: 0.8605 (m-80) cc_final: 0.8058 (m-80) REVERT: 4 96 ARG cc_start: 0.8461 (mmm160) cc_final: 0.8217 (tpp80) REVERT: 4 115 GLU cc_start: 0.8210 (pm20) cc_final: 0.7993 (pm20) REVERT: 4 124 THR cc_start: 0.9131 (m) cc_final: 0.8560 (p) REVERT: 5 172 MET cc_start: 0.7927 (ptm) cc_final: 0.7331 (ttp) REVERT: 6 38 ASP cc_start: 0.8505 (p0) cc_final: 0.8189 (p0) REVERT: 6 59 GLU cc_start: 0.8154 (tp30) cc_final: 0.7539 (tm-30) REVERT: 6 163 SER cc_start: 0.9202 (p) cc_final: 0.8960 (t) REVERT: 7 93 MET cc_start: 0.8726 (OUTLIER) cc_final: 0.8499 (ttt) REVERT: 7 94 GLN cc_start: 0.8752 (OUTLIER) cc_final: 0.8301 (mt0) REVERT: 7 102 ASP cc_start: 0.8437 (m-30) cc_final: 0.7895 (m-30) REVERT: 7 109 TYR cc_start: 0.6630 (OUTLIER) cc_final: 0.6181 (m-80) REVERT: 7 135 GLN cc_start: 0.8576 (mt0) cc_final: 0.8123 (mt0) REVERT: 7 174 THR cc_start: 0.9266 (m) cc_final: 0.8758 (p) REVERT: 7 244 ASN cc_start: 0.8116 (m-40) cc_final: 0.7796 (m-40) REVERT: 7 261 TYR cc_start: 0.7698 (p90) cc_final: 0.7464 (p90) REVERT: b 29 ASP cc_start: 0.7047 (OUTLIER) cc_final: 0.6735 (m-30) REVERT: b 107 GLU cc_start: 0.7850 (pp20) cc_final: 0.7079 (pp20) REVERT: b 208 TYR cc_start: 0.8526 (m-80) cc_final: 0.8121 (m-80) REVERT: i 82 GLU cc_start: 0.8291 (tp30) cc_final: 0.8043 (tp30) REVERT: i 111 MET cc_start: 0.7985 (mtm) cc_final: 0.7785 (mtm) REVERT: i 120 GLN cc_start: 0.8505 (tp40) cc_final: 0.8260 (tp40) REVERT: i 203 ASP cc_start: 0.7482 (m-30) cc_final: 0.7280 (m-30) REVERT: i 215 TYR cc_start: 0.8878 (t80) cc_final: 0.8675 (t80) REVERT: h 25 CYS cc_start: 0.8528 (p) cc_final: 0.8081 (p) REVERT: h 65 GLU cc_start: 0.8064 (mp0) cc_final: 0.7458 (mp0) REVERT: h 132 GLU cc_start: 0.7560 (tm-30) cc_final: 0.7052 (tm-30) REVERT: h 137 ILE cc_start: 0.8918 (mt) cc_final: 0.8585 (mm) REVERT: h 154 TYR cc_start: 0.7601 (t80) cc_final: 0.7054 (t80) REVERT: g 46 PHE cc_start: 0.8541 (p90) cc_final: 0.8161 (p90) REVERT: g 140 THR cc_start: 0.9019 (p) cc_final: 0.8776 (t) REVERT: f 107 LYS cc_start: 0.8763 (mtpt) cc_final: 0.8544 (mtpp) REVERT: f 120 MET cc_start: 0.7828 (mtp) cc_final: 0.7570 (mtp) REVERT: f 164 GLN cc_start: 0.8500 (tm-30) cc_final: 0.8230 (tm-30) REVERT: e 128 THR cc_start: 0.9635 (m) cc_final: 0.9022 (p) REVERT: e 166 MET cc_start: 0.9010 (tpt) cc_final: 0.8740 (tpt) REVERT: a 86 ILE cc_start: 0.9112 (mt) cc_final: 0.8849 (mt) REVERT: a 118 GLU cc_start: 0.7963 (OUTLIER) cc_final: 0.7517 (tm-30) REVERT: a 249 ASN cc_start: 0.7279 (t0) cc_final: 0.7078 (t0) REVERT: A 14 ARG cc_start: 0.8308 (mtt-85) cc_final: 0.7938 (ttm170) REVERT: A 133 TYR cc_start: 0.8727 (p90) cc_final: 0.8485 (p90) REVERT: A 210 MET cc_start: 0.8304 (OUTLIER) cc_final: 0.7631 (ttm) REVERT: B 18 LEU cc_start: 0.7712 (mt) cc_final: 0.7162 (mt) REVERT: B 120 GLU cc_start: 0.8016 (mt-10) cc_final: 0.7682 (mt-10) REVERT: B 124 SER cc_start: 0.9405 (t) cc_final: 0.9033 (p) REVERT: B 178 ARG cc_start: 0.8199 (mtt-85) cc_final: 0.7822 (mtt90) REVERT: B 184 GLU cc_start: 0.7274 (OUTLIER) cc_final: 0.6486 (mp0) REVERT: B 185 LEU cc_start: 0.9034 (tt) cc_final: 0.8713 (tp) REVERT: C 16 GLU cc_start: 0.8114 (OUTLIER) cc_final: 0.7672 (pt0) REVERT: C 77 VAL cc_start: 0.9047 (t) cc_final: 0.8715 (p) REVERT: C 135 PHE cc_start: 0.9015 (m-80) cc_final: 0.8665 (m-10) REVERT: C 163 ILE cc_start: 0.8940 (tp) cc_final: 0.8731 (tp) REVERT: C 177 GLN cc_start: 0.7624 (mm-40) cc_final: 0.7392 (tt0) REVERT: C 192 LEU cc_start: 0.9155 (OUTLIER) cc_final: 0.8827 (tt) REVERT: C 228 LYS cc_start: 0.8468 (tptt) cc_final: 0.8210 (tptt) REVERT: D -224 HIS cc_start: 0.8228 (m-70) cc_final: 0.7935 (m90) REVERT: D -153 GLU cc_start: 0.8121 (tm-30) cc_final: 0.7901 (tm-30) REVERT: D -145 SER cc_start: 0.9296 (m) cc_final: 0.9066 (p) REVERT: D -132 TYR cc_start: 0.8691 (t80) cc_final: 0.8396 (t80) REVERT: D -26 VAL cc_start: 0.9170 (t) cc_final: 0.8928 (p) REVERT: E 24 VAL cc_start: 0.9554 (t) cc_final: 0.9256 (p) REVERT: E 90 GLU cc_start: 0.8967 (mm-30) cc_final: 0.8740 (tp30) REVERT: E 138 PHE cc_start: 0.8569 (m-80) cc_final: 0.7846 (m-80) REVERT: F 189 LEU cc_start: 0.8481 (mt) cc_final: 0.8268 (mt) REVERT: F 195 GLU cc_start: 0.8718 (mm-30) cc_final: 0.7809 (tp30) REVERT: G 10 LEU cc_start: 0.8989 (mp) cc_final: 0.8783 (mp) REVERT: G 69 VAL cc_start: 0.8656 (t) cc_final: 0.8350 (p) REVERT: G 135 SER cc_start: 0.8561 (t) cc_final: 0.8205 (m) REVERT: G 152 GLU cc_start: 0.8403 (mm-30) cc_final: 0.8202 (mm-30) REVERT: G 191 GLU cc_start: 0.8613 (tp30) cc_final: 0.8220 (tp30) REVERT: G 202 LEU cc_start: 0.9010 (mt) cc_final: 0.8650 (mt) REVERT: G 211 ASP cc_start: 0.7546 (t0) cc_final: 0.6950 (t0) REVERT: G 212 PHE cc_start: 0.7898 (p90) cc_final: 0.7364 (p90) REVERT: G 238 GLU cc_start: 0.8670 (tm-30) cc_final: 0.8456 (tt0) REVERT: j 109 LEU cc_start: 0.8231 (mt) cc_final: 0.7665 (tp) REVERT: j 113 GLU cc_start: 0.7630 (mm-30) cc_final: 0.7024 (mm-30) REVERT: d 71 ASP cc_start: 0.8170 (m-30) cc_final: 0.7688 (t0) REVERT: d 88 ILE cc_start: 0.9179 (mt) cc_final: 0.8759 (mt) REVERT: n 92 GLU cc_start: 0.8338 (tp30) cc_final: 0.7868 (tp30) REVERT: m 122 ARG cc_start: 0.8176 (mmm-85) cc_final: 0.7878 (mmm-85) REVERT: m 208 MET cc_start: 0.7391 (ttt) cc_final: 0.7055 (ttt) REVERT: m 229 LYS cc_start: 0.8602 (tttt) cc_final: 0.8247 (ttpt) REVERT: l 210 ASN cc_start: 0.8360 (OUTLIER) cc_final: 0.7438 (t0) REVERT: k 191 GLU cc_start: 0.7183 (tp30) cc_final: 0.6952 (tp30) REVERT: k 195 GLN cc_start: 0.8584 (mm-40) cc_final: 0.7912 (mm-40) REVERT: H 182 ASN cc_start: 0.7737 (t0) cc_final: 0.6995 (m110) REVERT: H 223 GLU cc_start: 0.8612 (mt-10) cc_final: 0.7802 (mt-10) REVERT: H 259 CYS cc_start: 0.8493 (m) cc_final: 0.8248 (t) REVERT: H 415 THR cc_start: 0.8887 (p) cc_final: 0.7768 (p) REVERT: H 442 ASP cc_start: 0.8597 (t0) cc_final: 0.7574 (t0) REVERT: H 449 LYS cc_start: 0.8988 (tptt) cc_final: 0.8760 (tttp) REVERT: I 100 ARG cc_start: 0.6421 (mtp180) cc_final: 0.5880 (ptm160) REVERT: I 127 ASP cc_start: 0.7713 (t0) cc_final: 0.7025 (t0) REVERT: I 174 ASP cc_start: 0.6653 (m-30) cc_final: 0.6346 (m-30) REVERT: I 422 ARG cc_start: 0.8431 (mmm-85) cc_final: 0.8201 (mmm-85) REVERT: I 426 ASN cc_start: 0.7471 (m-40) cc_final: 0.7123 (t0) REVERT: J 47 GLN cc_start: 0.6999 (mm110) cc_final: 0.6490 (tt0) REVERT: J 207 ASP cc_start: 0.8549 (m-30) cc_final: 0.8280 (t0) REVERT: J 334 LYS cc_start: 0.8358 (tptt) cc_final: 0.7654 (mmmt) REVERT: J 367 MET cc_start: 0.7033 (tmm) cc_final: 0.6828 (tmm) REVERT: K 179 MET cc_start: 0.8203 (tmm) cc_final: 0.7376 (pmm) REVERT: K 199 GLU cc_start: 0.8993 (tp30) cc_final: 0.8567 (tm-30) REVERT: K 298 GLU cc_start: 0.7355 (mm-30) cc_final: 0.7113 (mp0) REVERT: L 168 TYR cc_start: 0.6378 (m-80) cc_final: 0.5959 (m-80) REVERT: L 221 TYR cc_start: 0.7516 (p90) cc_final: 0.7314 (p90) REVERT: M 143 ASN cc_start: 0.8964 (t0) cc_final: 0.7951 (t0) REVERT: M 265 ASP cc_start: 0.8124 (m-30) cc_final: 0.7407 (t0) REVERT: M 283 LEU cc_start: 0.8835 (mt) cc_final: 0.8384 (mp) REVERT: M 303 ARG cc_start: 0.7673 (mtm-85) cc_final: 0.7214 (mtm-85) REVERT: M 310 ASN cc_start: 0.8063 (m-40) cc_final: 0.7623 (p0) REVERT: N 144 CYS cc_start: 0.6584 (m) cc_final: 0.5582 (t) REVERT: N 473 ASP cc_start: 0.6427 (m-30) cc_final: 0.6104 (t0) REVERT: N 597 ARG cc_start: 0.7184 (ttp80) cc_final: 0.6440 (ptp90) REVERT: N 774 ASN cc_start: 0.8357 (t0) cc_final: 0.7924 (t0) REVERT: N 787 MET cc_start: 0.7128 (mpp) cc_final: 0.6812 (mtm) REVERT: O 155 LYS cc_start: 0.7997 (mttt) cc_final: 0.7719 (pttp) REVERT: O 190 TYR cc_start: 0.8356 (m-80) cc_final: 0.8069 (m-80) REVERT: O 222 LEU cc_start: 0.8256 (tp) cc_final: 0.7853 (pp) REVERT: P 161 CYS cc_start: 0.8627 (t) cc_final: 0.8085 (p) REVERT: P 180 ILE cc_start: 0.9106 (mm) cc_final: 0.8811 (mm) REVERT: P 235 LEU cc_start: 0.7763 (mt) cc_final: 0.7509 (mt) REVERT: P 392 LYS cc_start: 0.9240 (mttt) cc_final: 0.8869 (mtpp) REVERT: Q 3 LEU cc_start: 0.7009 (tp) cc_final: 0.6547 (mp) REVERT: Q 60 GLU cc_start: 0.7999 (mt-10) cc_final: 0.7524 (mt-10) REVERT: Q 68 MET cc_start: 0.2714 (ttp) cc_final: 0.1500 (tpt) REVERT: Q 102 GLU cc_start: 0.7944 (mm-30) cc_final: 0.7716 (mm-30) REVERT: Q 214 THR cc_start: 0.8938 (m) cc_final: 0.8592 (p) REVERT: Q 259 CYS cc_start: 0.8734 (m) cc_final: 0.8489 (m) REVERT: Q 380 MET cc_start: 0.7231 (ptt) cc_final: 0.6732 (ppp) REVERT: Q 421 LYS cc_start: 0.8659 (mttt) cc_final: 0.8411 (tptp) REVERT: Q 422 VAL cc_start: 0.7225 (t) cc_final: 0.6995 (t) REVERT: R 41 GLU cc_start: 0.8897 (mt-10) cc_final: 0.8644 (mp0) REVERT: R 93 LYS cc_start: 0.7660 (tptt) cc_final: 0.7251 (mptt) REVERT: R 181 TYR cc_start: 0.6858 (OUTLIER) cc_final: 0.6508 (p90) REVERT: R 186 TYR cc_start: 0.7318 (m-80) cc_final: 0.6937 (m-80) REVERT: R 256 THR cc_start: 0.6835 (p) cc_final: 0.6181 (t) REVERT: R 345 TYR cc_start: 0.7506 (p90) cc_final: 0.7235 (p90) REVERT: S 82 TYR cc_start: 0.7309 (p90) cc_final: 0.7017 (p90) REVERT: S 431 VAL cc_start: 0.8003 (t) cc_final: 0.6794 (t) REVERT: T 198 ASP cc_start: 0.8190 (OUTLIER) cc_final: 0.7622 (p0) REVERT: T 249 MET cc_start: 0.8373 (mmm) cc_final: 0.7920 (mmm) REVERT: T 250 MET cc_start: 0.7649 (mmm) cc_final: 0.7115 (mmm) REVERT: U 15 LEU cc_start: 0.8637 (mt) cc_final: 0.8007 (tp) REVERT: U 198 LYS cc_start: 0.8844 (tttt) cc_final: 0.8501 (tppt) REVERT: V 103 MET cc_start: 0.8230 (ppp) cc_final: 0.7663 (ppp) REVERT: V 206 THR cc_start: 0.5668 (p) cc_final: 0.5376 (m) REVERT: V 250 GLN cc_start: 0.8798 (mt0) cc_final: 0.8098 (mt0) REVERT: V 260 GLU cc_start: 0.8976 (mt-10) cc_final: 0.8698 (mm-30) REVERT: V 266 LEU cc_start: 0.8470 (tp) cc_final: 0.8042 (mt) REVERT: V 279 HIS cc_start: 0.6980 (t-90) cc_final: 0.5907 (t-90) REVERT: V 290 ASN cc_start: 0.7279 (m-40) cc_final: 0.7020 (p0) REVERT: W 82 GLU cc_start: 0.7964 (pt0) cc_final: 0.7627 (mm-30) REVERT: W 84 LYS cc_start: 0.8533 (mttt) cc_final: 0.8278 (mppt) REVERT: W 85 LEU cc_start: 0.6471 (tp) cc_final: 0.5966 (mt) REVERT: W 103 ASN cc_start: 0.8103 (m-40) cc_final: 0.7835 (t0) REVERT: Y 77 LEU cc_start: 0.7440 (pp) cc_final: 0.6662 (pp) REVERT: Z 217 GLU cc_start: 0.4050 (tp30) cc_final: 0.3657 (tp30) REVERT: Z 272 TYR cc_start: 0.4428 (m-80) cc_final: 0.4064 (m-80) REVERT: Z 380 ASN cc_start: 0.5615 (t0) cc_final: 0.4683 (t0) REVERT: Z 381 LEU cc_start: 0.7799 (pp) cc_final: 0.7504 (tp) REVERT: Z 562 TRP cc_start: 0.3723 (p-90) cc_final: 0.3338 (p-90) REVERT: Z 595 MET cc_start: 0.0089 (ttm) cc_final: -0.0249 (tmm) outliers start: 444 outliers final: 262 residues processed: 2711 average time/residue: 0.9673 time to fit residues: 4528.1011 Evaluate side-chains 2065 residues out of total 11630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 277 poor density : 1788 time to evaluate : 8.932 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 29 ASP Chi-restraints excluded: chain 1 residue 49 VAL Chi-restraints excluded: chain 1 residue 50 THR Chi-restraints excluded: chain 1 residue 57 HIS Chi-restraints excluded: chain 1 residue 62 CYS Chi-restraints excluded: chain 1 residue 116 ILE Chi-restraints excluded: chain 1 residue 125 ASN Chi-restraints excluded: chain 1 residue 170 THR Chi-restraints excluded: chain 1 residue 174 ILE Chi-restraints excluded: chain 1 residue 175 LYS Chi-restraints excluded: chain 2 residue 35 VAL Chi-restraints excluded: chain 2 residue 57 ASP Chi-restraints excluded: chain 2 residue 133 ASP Chi-restraints excluded: chain 2 residue 154 LEU Chi-restraints excluded: chain 2 residue 201 ASN Chi-restraints excluded: chain 2 residue 204 VAL Chi-restraints excluded: chain 3 residue 36 VAL Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 3 residue 86 THR Chi-restraints excluded: chain 3 residue 139 SER Chi-restraints excluded: chain 3 residue 168 SER Chi-restraints excluded: chain 4 residue 68 SER Chi-restraints excluded: chain 4 residue 102 VAL Chi-restraints excluded: chain 4 residue 136 SER Chi-restraints excluded: chain 4 residue 143 LEU Chi-restraints excluded: chain 4 residue 151 ASP Chi-restraints excluded: chain 4 residue 159 ASP Chi-restraints excluded: chain 5 residue 84 GLN Chi-restraints excluded: chain 5 residue 88 ILE Chi-restraints excluded: chain 5 residue 99 ASN Chi-restraints excluded: chain 5 residue 127 CYS Chi-restraints excluded: chain 5 residue 177 CYS Chi-restraints excluded: chain 5 residue 191 ASP Chi-restraints excluded: chain 5 residue 200 ASP Chi-restraints excluded: chain 5 residue 208 GLN Chi-restraints excluded: chain 5 residue 209 THR Chi-restraints excluded: chain 5 residue 258 ASP Chi-restraints excluded: chain 5 residue 283 ASN Chi-restraints excluded: chain 6 residue 26 ASP Chi-restraints excluded: chain 6 residue 56 SER Chi-restraints excluded: chain 6 residue 99 ASN Chi-restraints excluded: chain 6 residue 156 ARG Chi-restraints excluded: chain 6 residue 215 ILE Chi-restraints excluded: chain 6 residue 225 ILE Chi-restraints excluded: chain 7 residue 55 ILE Chi-restraints excluded: chain 7 residue 93 MET Chi-restraints excluded: chain 7 residue 94 GLN Chi-restraints excluded: chain 7 residue 109 TYR Chi-restraints excluded: chain 7 residue 187 LEU Chi-restraints excluded: chain 7 residue 192 VAL Chi-restraints excluded: chain 7 residue 205 VAL Chi-restraints excluded: chain 7 residue 257 ASP Chi-restraints excluded: chain b residue 29 ASP Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 113 THR Chi-restraints excluded: chain b residue 148 SER Chi-restraints excluded: chain i residue 47 THR Chi-restraints excluded: chain i residue 92 ILE Chi-restraints excluded: chain i residue 106 VAL Chi-restraints excluded: chain i residue 140 PHE Chi-restraints excluded: chain h residue 45 HIS Chi-restraints excluded: chain h residue 58 THR Chi-restraints excluded: chain h residue 125 ASP Chi-restraints excluded: chain h residue 130 ILE Chi-restraints excluded: chain h residue 141 THR Chi-restraints excluded: chain g residue 2 ASP Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 11 ASP Chi-restraints excluded: chain g residue 69 ILE Chi-restraints excluded: chain g residue 100 VAL Chi-restraints excluded: chain g residue 181 VAL Chi-restraints excluded: chain f residue 126 ASP Chi-restraints excluded: chain f residue 138 CYS Chi-restraints excluded: chain f residue 140 LEU Chi-restraints excluded: chain f residue 151 VAL Chi-restraints excluded: chain f residue 218 ASN Chi-restraints excluded: chain f residue 286 ILE Chi-restraints excluded: chain e residue 41 VAL Chi-restraints excluded: chain e residue 143 SER Chi-restraints excluded: chain e residue 200 ILE Chi-restraints excluded: chain a residue 58 ASP Chi-restraints excluded: chain a residue 75 LEU Chi-restraints excluded: chain a residue 118 GLU Chi-restraints excluded: chain a residue 125 ILE Chi-restraints excluded: chain a residue 132 VAL Chi-restraints excluded: chain a residue 187 LEU Chi-restraints excluded: chain a residue 244 ASN Chi-restraints excluded: chain a residue 258 ILE Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 111 ASP Chi-restraints excluded: chain A residue 210 MET Chi-restraints excluded: chain A residue 221 ASN Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 48 GLU Chi-restraints excluded: chain B residue 107 THR Chi-restraints excluded: chain B residue 111 VAL Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain B residue 184 GLU Chi-restraints excluded: chain B residue 189 ILE Chi-restraints excluded: chain C residue 16 GLU Chi-restraints excluded: chain C residue 19 LEU Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 81 THR Chi-restraints excluded: chain C residue 192 LEU Chi-restraints excluded: chain D residue -208 CYS Chi-restraints excluded: chain D residue -204 VAL Chi-restraints excluded: chain D residue -197 VAL Chi-restraints excluded: chain D residue -196 LEU Chi-restraints excluded: chain D residue -188 LEU Chi-restraints excluded: chain D residue -130 THR Chi-restraints excluded: chain D residue -124 VAL Chi-restraints excluded: chain D residue -114 VAL Chi-restraints excluded: chain D residue -90 THR Chi-restraints excluded: chain D residue -38 VAL Chi-restraints excluded: chain E residue 9 ASP Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 71 ASP Chi-restraints excluded: chain E residue 76 CYS Chi-restraints excluded: chain E residue 82 THR Chi-restraints excluded: chain E residue 89 ILE Chi-restraints excluded: chain E residue 215 ASN Chi-restraints excluded: chain E residue 232 ASP Chi-restraints excluded: chain E residue 234 GLU Chi-restraints excluded: chain F residue 31 GLN Chi-restraints excluded: chain F residue 138 ASP Chi-restraints excluded: chain F residue 159 THR Chi-restraints excluded: chain F residue 170 THR Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 187 ASP Chi-restraints excluded: chain F residue 190 ILE Chi-restraints excluded: chain F residue 203 ASP Chi-restraints excluded: chain F residue 220 THR Chi-restraints excluded: chain G residue 35 THR Chi-restraints excluded: chain G residue 65 VAL Chi-restraints excluded: chain G residue 179 LEU Chi-restraints excluded: chain G residue 193 VAL Chi-restraints excluded: chain G residue 241 ASP Chi-restraints excluded: chain c residue 82 VAL Chi-restraints excluded: chain c residue 89 ASP Chi-restraints excluded: chain c residue 95 LEU Chi-restraints excluded: chain c residue 119 LYS Chi-restraints excluded: chain c residue 157 THR Chi-restraints excluded: chain c residue 184 ASN Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain j residue 41 ASN Chi-restraints excluded: chain j residue 135 LEU Chi-restraints excluded: chain j residue 143 ASN Chi-restraints excluded: chain j residue 166 LYS Chi-restraints excluded: chain j residue 236 ARG Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 81 THR Chi-restraints excluded: chain d residue 125 HIS Chi-restraints excluded: chain d residue 179 ASP Chi-restraints excluded: chain d residue 190 ILE Chi-restraints excluded: chain n residue 51 THR Chi-restraints excluded: chain n residue 169 LYS Chi-restraints excluded: chain n residue 208 LYS Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 185 ASN Chi-restraints excluded: chain l residue 6 TYR Chi-restraints excluded: chain l residue 82 ARG Chi-restraints excluded: chain l residue 92 CYS Chi-restraints excluded: chain l residue 134 ILE Chi-restraints excluded: chain l residue 210 ASN Chi-restraints excluded: chain l residue 218 LYS Chi-restraints excluded: chain l residue 224 ILE Chi-restraints excluded: chain k residue 11 SER Chi-restraints excluded: chain k residue 40 ILE Chi-restraints excluded: chain k residue 105 THR Chi-restraints excluded: chain k residue 114 ASP Chi-restraints excluded: chain H residue 192 ASP Chi-restraints excluded: chain H residue 240 ILE Chi-restraints excluded: chain H residue 284 VAL Chi-restraints excluded: chain H residue 378 SER Chi-restraints excluded: chain H residue 407 ILE Chi-restraints excluded: chain H residue 422 VAL Chi-restraints excluded: chain H residue 423 CYS Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 266 GLN Chi-restraints excluded: chain J residue 51 LEU Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 106 ASP Chi-restraints excluded: chain J residue 126 LEU Chi-restraints excluded: chain J residue 213 VAL Chi-restraints excluded: chain J residue 218 LEU Chi-restraints excluded: chain J residue 234 PHE Chi-restraints excluded: chain J residue 265 ASP Chi-restraints excluded: chain J residue 275 LEU Chi-restraints excluded: chain J residue 316 PHE Chi-restraints excluded: chain J residue 357 ASP Chi-restraints excluded: chain J residue 359 LYS Chi-restraints excluded: chain J residue 363 THR Chi-restraints excluded: chain J residue 381 ASP Chi-restraints excluded: chain K residue 285 GLN Chi-restraints excluded: chain K residue 299 LEU Chi-restraints excluded: chain K residue 340 PHE Chi-restraints excluded: chain K residue 371 LEU Chi-restraints excluded: chain K residue 373 ILE Chi-restraints excluded: chain K residue 395 VAL Chi-restraints excluded: chain L residue 193 LEU Chi-restraints excluded: chain L residue 276 CYS Chi-restraints excluded: chain L residue 321 THR Chi-restraints excluded: chain L residue 375 ASP Chi-restraints excluded: chain M residue 119 VAL Chi-restraints excluded: chain M residue 187 ASP Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 209 ASP Chi-restraints excluded: chain M residue 242 THR Chi-restraints excluded: chain M residue 318 ASP Chi-restraints excluded: chain M residue 323 VAL Chi-restraints excluded: chain M residue 331 ASP Chi-restraints excluded: chain M residue 333 LEU Chi-restraints excluded: chain M residue 340 SER Chi-restraints excluded: chain M residue 372 ASP Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain N residue 668 THR Chi-restraints excluded: chain N residue 706 MET Chi-restraints excluded: chain O residue 31 LYS Chi-restraints excluded: chain O residue 110 ASP Chi-restraints excluded: chain O residue 238 ILE Chi-restraints excluded: chain O residue 379 LYS Chi-restraints excluded: chain P residue 62 ILE Chi-restraints excluded: chain P residue 79 LEU Chi-restraints excluded: chain P residue 153 ILE Chi-restraints excluded: chain P residue 349 ASN Chi-restraints excluded: chain Q residue 110 SER Chi-restraints excluded: chain Q residue 177 VAL Chi-restraints excluded: chain Q residue 186 HIS Chi-restraints excluded: chain Q residue 208 ILE Chi-restraints excluded: chain Q residue 212 THR Chi-restraints excluded: chain Q residue 330 LEU Chi-restraints excluded: chain Q residue 356 CYS Chi-restraints excluded: chain Q residue 394 ASN Chi-restraints excluded: chain Q residue 402 THR Chi-restraints excluded: chain Q residue 410 ASP Chi-restraints excluded: chain Q residue 416 VAL Chi-restraints excluded: chain R residue 23 ASN Chi-restraints excluded: chain R residue 51 LEU Chi-restraints excluded: chain R residue 59 MET Chi-restraints excluded: chain R residue 181 TYR Chi-restraints excluded: chain R residue 196 SER Chi-restraints excluded: chain R residue 230 LEU Chi-restraints excluded: chain R residue 251 THR Chi-restraints excluded: chain R residue 268 SER Chi-restraints excluded: chain R residue 349 SER Chi-restraints excluded: chain R residue 378 ASN Chi-restraints excluded: chain R residue 402 LEU Chi-restraints excluded: chain R residue 412 THR Chi-restraints excluded: chain S residue 49 ASP Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain S residue 138 MET Chi-restraints excluded: chain S residue 187 ILE Chi-restraints excluded: chain S residue 268 LEU Chi-restraints excluded: chain S residue 282 ILE Chi-restraints excluded: chain S residue 338 MET Chi-restraints excluded: chain S residue 381 VAL Chi-restraints excluded: chain S residue 392 ILE Chi-restraints excluded: chain S residue 395 ILE Chi-restraints excluded: chain T residue 143 SER Chi-restraints excluded: chain T residue 198 ASP Chi-restraints excluded: chain T residue 217 THR Chi-restraints excluded: chain T residue 237 ASN Chi-restraints excluded: chain T residue 272 ASN Chi-restraints excluded: chain U residue 43 SER Chi-restraints excluded: chain U residue 68 LEU Chi-restraints excluded: chain U residue 138 VAL Chi-restraints excluded: chain U residue 274 MET Chi-restraints excluded: chain V residue 49 VAL Chi-restraints excluded: chain V residue 53 MET Chi-restraints excluded: chain V residue 116 CYS Chi-restraints excluded: chain V residue 141 VAL Chi-restraints excluded: chain V residue 153 ILE Chi-restraints excluded: chain W residue 24 THR Chi-restraints excluded: chain W residue 155 ASP Chi-restraints excluded: chain Z residue 279 THR Chi-restraints excluded: chain Z residue 530 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 673 optimal weight: 3.9990 chunk 375 optimal weight: 1.9990 chunk 1008 optimal weight: 0.9990 chunk 824 optimal weight: 10.0000 chunk 334 optimal weight: 1.9990 chunk 1213 optimal weight: 3.9990 chunk 1311 optimal weight: 50.0000 chunk 1080 optimal weight: 5.9990 chunk 1203 optimal weight: 10.0000 chunk 413 optimal weight: 3.9990 chunk 973 optimal weight: 0.6980 overall best weight: 1.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 2 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 64 ASN 4 55 GLN ** 4 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 99 ASN 5 218 ASN ** 6 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 178 GLN 7 141 ASN ** 7 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 249 ASN b 57 HIS b 79 GLN b 139 HIS i 95 HIS ** g 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 141 HIS ** e 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 174 ASN A 27 GLN ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D-122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D -73 ASN ** D -5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 180 GLN F 31 GLN ** F 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 166 GLN ** G 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 37 GLN ** d 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 173 GLN ** d 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 73 HIS ** l 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 182 ASN ** I 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 204 HIS I 274 ASN ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 25 GLN ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 379 GLN K 74 HIS ** K 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 164 ASN ** L 393 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 364 HIS M 387 ASN ** N 329 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 613 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 616 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 667 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 64 ASN ** O 253 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 362 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 385 ASN ** P 413 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 425 HIS Q 16 ASN Q 213 GLN Q 379 GLN ** R 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 340 GLN R 378 ASN ** R 406 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 227 ASN ** S 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 38 ASN ** T 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 230 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 86 HIS ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 810 ASN Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7620 moved from start: 0.6082 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.093 107992 Z= 0.250 Angle : 0.650 14.509 145902 Z= 0.331 Chirality : 0.045 0.203 16585 Planarity : 0.004 0.083 18788 Dihedral : 4.103 36.638 14622 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 17.54 Ramachandran Plot: Outliers : 0.12 % Allowed : 3.80 % Favored : 96.08 % Rotamer: Outliers : 3.82 % Allowed : 15.62 % Favored : 80.56 % 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: 13383 helix: -0.70 (0.06), residues: 5590 sheet: -0.61 (0.11), residues: 1994 loop : -1.00 (0.08), residues: 5799 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP S 54 HIS 0.013 0.001 HIS 1 57 PHE 0.039 0.002 PHE Q 116 TYR 0.041 0.002 TYR a 109 ARG 0.014 0.001 ARG e 204 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2381 residues out of total 11630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 444 poor density : 1937 time to evaluate : 8.910 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: 1 32 ILE cc_start: 0.9347 (mt) cc_final: 0.9007 (mt) REVERT: 1 51 ASP cc_start: 0.7951 (t0) cc_final: 0.7554 (p0) REVERT: 1 76 ASP cc_start: 0.7533 (p0) cc_final: 0.7048 (p0) REVERT: 1 80 TYR cc_start: 0.8718 (t80) cc_final: 0.8457 (t80) REVERT: 1 156 TYR cc_start: 0.8897 (t80) cc_final: 0.8353 (t80) REVERT: 1 203 GLU cc_start: 0.8850 (tm-30) cc_final: 0.8301 (tm-30) REVERT: 2 110 GLN cc_start: 0.9030 (tp40) cc_final: 0.8645 (tp40) REVERT: 2 118 LYS cc_start: 0.8891 (OUTLIER) cc_final: 0.8691 (tptp) REVERT: 2 120 GLN cc_start: 0.8539 (tp40) cc_final: 0.8328 (tp40) REVERT: 3 65 GLU cc_start: 0.8527 (mp0) cc_final: 0.8028 (mp0) REVERT: 3 69 TYR cc_start: 0.9073 (t80) cc_final: 0.8726 (t80) REVERT: 3 188 TYR cc_start: 0.8765 (m-80) cc_final: 0.8186 (m-80) REVERT: 4 96 ARG cc_start: 0.8514 (mmm160) cc_final: 0.8295 (tpp80) REVERT: 4 124 THR cc_start: 0.9239 (m) cc_final: 0.8709 (p) REVERT: 5 111 GLU cc_start: 0.8243 (mm-30) cc_final: 0.7941 (mm-30) REVERT: 5 128 GLN cc_start: 0.9183 (mm-40) cc_final: 0.8365 (tt0) REVERT: 5 145 GLU cc_start: 0.8267 (mp0) cc_final: 0.7850 (mp0) REVERT: 5 234 ARG cc_start: 0.8009 (ttt180) cc_final: 0.7729 (ttt180) REVERT: 6 38 ASP cc_start: 0.8510 (p0) cc_final: 0.8218 (p0) REVERT: 6 59 GLU cc_start: 0.8111 (tp30) cc_final: 0.7539 (tm-30) REVERT: 6 125 TYR cc_start: 0.7097 (t80) cc_final: 0.6882 (t80) REVERT: 6 169 LEU cc_start: 0.7820 (mt) cc_final: 0.7463 (mt) REVERT: 7 93 MET cc_start: 0.8780 (OUTLIER) cc_final: 0.8486 (ttt) REVERT: 7 174 THR cc_start: 0.9301 (m) cc_final: 0.8789 (p) REVERT: b 29 ASP cc_start: 0.7336 (OUTLIER) cc_final: 0.6932 (m-30) REVERT: b 80 TYR cc_start: 0.8905 (t80) cc_final: 0.8569 (t80) REVERT: b 107 GLU cc_start: 0.8063 (pp20) cc_final: 0.6598 (pp20) REVERT: b 108 ASN cc_start: 0.8201 (m-40) cc_final: 0.7211 (m-40) REVERT: b 156 TYR cc_start: 0.8782 (t80) cc_final: 0.8545 (t80) REVERT: b 167 LYS cc_start: 0.9001 (OUTLIER) cc_final: 0.8298 (tptm) REVERT: b 169 GLU cc_start: 0.8617 (mt-10) cc_final: 0.8387 (mt-10) REVERT: b 183 LYS cc_start: 0.9085 (ttpp) cc_final: 0.8730 (tptm) REVERT: b 193 ARG cc_start: 0.8141 (mmm-85) cc_final: 0.7808 (mmm-85) REVERT: b 208 TYR cc_start: 0.8576 (m-80) cc_final: 0.8304 (m-80) REVERT: b 211 GLU cc_start: 0.8262 (tm-30) cc_final: 0.8040 (tm-30) REVERT: i 111 MET cc_start: 0.7929 (mtm) cc_final: 0.7671 (mtm) REVERT: h 25 CYS cc_start: 0.8576 (p) cc_final: 0.8275 (p) REVERT: h 65 GLU cc_start: 0.7886 (mp0) cc_final: 0.7436 (mp0) REVERT: h 83 GLU cc_start: 0.7762 (tp30) cc_final: 0.7425 (tp30) REVERT: h 137 ILE cc_start: 0.9010 (mt) cc_final: 0.8631 (mm) REVERT: h 154 TYR cc_start: 0.7883 (t80) cc_final: 0.7552 (t80) REVERT: g 46 PHE cc_start: 0.8508 (p90) cc_final: 0.8184 (p90) REVERT: g 140 THR cc_start: 0.8969 (p) cc_final: 0.8725 (t) REVERT: e 124 TYR cc_start: 0.8318 (m-10) cc_final: 0.8094 (m-10) REVERT: e 166 MET cc_start: 0.9115 (tpt) cc_final: 0.8759 (tpt) REVERT: a 94 GLN cc_start: 0.8512 (OUTLIER) cc_final: 0.6894 (mp10) REVERT: a 118 GLU cc_start: 0.7742 (OUTLIER) cc_final: 0.7371 (tm-30) REVERT: A 14 ARG cc_start: 0.8261 (mtt-85) cc_final: 0.7940 (ttm170) REVERT: A 73 PHE cc_start: 0.8525 (m-10) cc_final: 0.8242 (m-10) REVERT: A 117 LEU cc_start: 0.9542 (tt) cc_final: 0.9266 (tp) REVERT: B 78 MET cc_start: 0.1782 (ptm) cc_final: 0.1573 (ptp) REVERT: B 124 SER cc_start: 0.9433 (t) cc_final: 0.9224 (t) REVERT: B 178 ARG cc_start: 0.8228 (mtt-85) cc_final: 0.7911 (mtt90) REVERT: C 16 GLU cc_start: 0.7868 (OUTLIER) cc_final: 0.7554 (pt0) REVERT: C 61 THR cc_start: 0.7112 (t) cc_final: 0.6896 (t) REVERT: C 77 VAL cc_start: 0.9032 (t) cc_final: 0.8770 (p) REVERT: C 120 GLN cc_start: 0.8282 (tp-100) cc_final: 0.8043 (tp40) REVERT: C 124 GLN cc_start: 0.8171 (mt0) cc_final: 0.7963 (mt0) REVERT: C 135 PHE cc_start: 0.8977 (m-80) cc_final: 0.8591 (m-10) REVERT: C 163 ILE cc_start: 0.9056 (tp) cc_final: 0.8831 (tp) REVERT: C 177 GLN cc_start: 0.7712 (mm-40) cc_final: 0.7388 (tt0) REVERT: C 192 LEU cc_start: 0.9268 (OUTLIER) cc_final: 0.8920 (tt) REVERT: D -235 ASP cc_start: 0.7110 (p0) cc_final: 0.6579 (p0) REVERT: D -224 HIS cc_start: 0.8339 (m-70) cc_final: 0.8046 (m90) REVERT: D -153 GLU cc_start: 0.8218 (tm-30) cc_final: 0.7999 (tm-30) REVERT: D -145 SER cc_start: 0.9300 (m) cc_final: 0.9042 (p) REVERT: E 24 VAL cc_start: 0.9615 (t) cc_final: 0.9311 (p) REVERT: E 125 GLU cc_start: 0.7146 (tm-30) cc_final: 0.6881 (tm-30) REVERT: E 138 PHE cc_start: 0.8512 (m-80) cc_final: 0.7556 (m-80) REVERT: F 189 LEU cc_start: 0.8302 (mt) cc_final: 0.8061 (mt) REVERT: G 69 VAL cc_start: 0.8713 (t) cc_final: 0.8445 (p) REVERT: G 78 TYR cc_start: 0.7891 (p90) cc_final: 0.7655 (p90) REVERT: G 147 HIS cc_start: 0.7998 (m90) cc_final: 0.7696 (m170) REVERT: G 211 ASP cc_start: 0.7837 (t0) cc_final: 0.7310 (t0) REVERT: G 212 PHE cc_start: 0.7816 (p90) cc_final: 0.7560 (p90) REVERT: c 106 TYR cc_start: 0.8385 (t80) cc_final: 0.7904 (t80) REVERT: j 30 GLN cc_start: 0.8531 (mt0) cc_final: 0.8018 (mp10) REVERT: j 210 GLU cc_start: 0.7421 (tt0) cc_final: 0.6994 (tt0) REVERT: d 57 LEU cc_start: 0.8484 (mt) cc_final: 0.8258 (mt) REVERT: d 88 ILE cc_start: 0.9019 (mt) cc_final: 0.8705 (mt) REVERT: n 92 GLU cc_start: 0.8089 (tp30) cc_final: 0.7790 (tp30) REVERT: m 72 ARG cc_start: 0.8728 (ptm-80) cc_final: 0.7924 (ptm-80) REVERT: m 122 ARG cc_start: 0.8130 (mmm-85) cc_final: 0.7854 (mmm-85) REVERT: m 197 GLU cc_start: 0.8618 (OUTLIER) cc_final: 0.8380 (pt0) REVERT: m 208 MET cc_start: 0.7398 (ttt) cc_final: 0.7139 (ttt) REVERT: m 229 LYS cc_start: 0.8632 (tttt) cc_final: 0.8337 (tmmt) REVERT: l 80 ASP cc_start: 0.8039 (t0) cc_final: 0.7810 (t0) REVERT: k 95 GLU cc_start: 0.8284 (tm-30) cc_final: 0.7813 (tm-30) REVERT: k 191 GLU cc_start: 0.6990 (tp30) cc_final: 0.6569 (tp30) REVERT: k 195 GLN cc_start: 0.8578 (mm-40) cc_final: 0.7811 (mm-40) REVERT: H 145 TYR cc_start: 0.7882 (m-10) cc_final: 0.7558 (m-80) REVERT: H 162 ARG cc_start: 0.6662 (ptm-80) cc_final: 0.6101 (ptm-80) REVERT: H 216 ASP cc_start: 0.8359 (m-30) cc_final: 0.7924 (m-30) REVERT: H 223 GLU cc_start: 0.8547 (mt-10) cc_final: 0.7769 (mt-10) REVERT: H 256 LYS cc_start: 0.3432 (OUTLIER) cc_final: 0.2268 (pttm) REVERT: H 259 CYS cc_start: 0.8705 (m) cc_final: 0.8361 (t) REVERT: H 396 MET cc_start: 0.7956 (ptp) cc_final: 0.7297 (ppp) REVERT: H 410 LEU cc_start: 0.8962 (mt) cc_final: 0.8740 (mt) REVERT: H 449 LYS cc_start: 0.9131 (tptt) cc_final: 0.8784 (ttpp) REVERT: I 78 ASN cc_start: 0.6697 (m-40) cc_final: 0.6396 (p0) REVERT: I 299 GLU cc_start: 0.6708 (pp20) cc_final: 0.6364 (pm20) REVERT: I 426 ASN cc_start: 0.7488 (m-40) cc_final: 0.7203 (p0) REVERT: J 47 GLN cc_start: 0.6523 (mm110) cc_final: 0.5867 (tt0) REVERT: J 207 ASP cc_start: 0.8514 (m-30) cc_final: 0.8109 (t0) REVERT: J 294 THR cc_start: 0.7996 (OUTLIER) cc_final: 0.7775 (p) REVERT: J 334 LYS cc_start: 0.8411 (tptt) cc_final: 0.7607 (mmmt) REVERT: J 367 MET cc_start: 0.7285 (tmm) cc_final: 0.6972 (tmm) REVERT: K 76 LYS cc_start: 0.8788 (mttt) cc_final: 0.8354 (ptmt) REVERT: K 179 MET cc_start: 0.8335 (tmm) cc_final: 0.7376 (pmm) REVERT: K 199 GLU cc_start: 0.9050 (tp30) cc_final: 0.8680 (tm-30) REVERT: K 298 GLU cc_start: 0.7597 (mm-30) cc_final: 0.7298 (mp0) REVERT: K 319 ASN cc_start: 0.5132 (m-40) cc_final: 0.3811 (p0) REVERT: K 389 GLU cc_start: 0.8584 (tt0) cc_final: 0.8283 (tm-30) REVERT: L 168 TYR cc_start: 0.6421 (m-80) cc_final: 0.6104 (m-80) REVERT: L 192 GLU cc_start: 0.8890 (mp0) cc_final: 0.8508 (mp0) REVERT: L 221 TYR cc_start: 0.8103 (p90) cc_final: 0.7150 (p90) REVERT: M 143 ASN cc_start: 0.9033 (t0) cc_final: 0.7991 (t0) REVERT: M 220 MET cc_start: 0.8133 (tpp) cc_final: 0.7810 (tpp) REVERT: M 265 ASP cc_start: 0.8234 (m-30) cc_final: 0.7488 (t0) REVERT: M 303 ARG cc_start: 0.7613 (mtm-85) cc_final: 0.7305 (mtm-85) REVERT: M 310 ASN cc_start: 0.8113 (m-40) cc_final: 0.7693 (p0) REVERT: M 417 GLU cc_start: 0.8391 (tm-30) cc_final: 0.7298 (tm-30) REVERT: N 144 CYS cc_start: 0.6417 (m) cc_final: 0.5542 (t) REVERT: N 473 ASP cc_start: 0.6603 (m-30) cc_final: 0.6394 (t0) REVERT: N 597 ARG cc_start: 0.7281 (ttp80) cc_final: 0.6287 (ptp90) REVERT: O 16 MET cc_start: 0.2194 (mmt) cc_final: 0.1978 (mmt) REVERT: O 147 ARG cc_start: 0.7255 (tpt90) cc_final: 0.6936 (tpt90) REVERT: O 222 LEU cc_start: 0.8041 (tp) cc_final: 0.7662 (pp) REVERT: P 161 CYS cc_start: 0.8640 (t) cc_final: 0.8078 (p) REVERT: P 206 LYS cc_start: 0.8448 (mtmm) cc_final: 0.8033 (mtmm) REVERT: P 235 LEU cc_start: 0.7819 (mt) cc_final: 0.7506 (mt) REVERT: P 392 LYS cc_start: 0.9326 (mttt) cc_final: 0.8898 (mtpp) REVERT: Q 60 GLU cc_start: 0.8254 (mt-10) cc_final: 0.7739 (mt-10) REVERT: Q 68 MET cc_start: 0.1681 (ttp) cc_final: 0.0643 (tpt) REVERT: Q 102 GLU cc_start: 0.8130 (mm-30) cc_final: 0.7847 (mm-30) REVERT: Q 137 LEU cc_start: 0.9526 (mm) cc_final: 0.9199 (mt) REVERT: Q 213 GLN cc_start: 0.8433 (OUTLIER) cc_final: 0.8157 (pm20) REVERT: Q 214 THR cc_start: 0.8860 (m) cc_final: 0.7980 (p) REVERT: Q 217 GLU cc_start: 0.8614 (mm-30) cc_final: 0.8095 (pt0) REVERT: Q 237 SER cc_start: 0.9017 (m) cc_final: 0.8706 (t) REVERT: Q 379 GLN cc_start: 0.8629 (OUTLIER) cc_final: 0.8317 (mm110) REVERT: Q 421 LYS cc_start: 0.8593 (mttt) cc_final: 0.8359 (tptp) REVERT: R 41 GLU cc_start: 0.8844 (mt-10) cc_final: 0.8278 (tm-30) REVERT: R 93 LYS cc_start: 0.7707 (tptt) cc_final: 0.7302 (mptt) REVERT: R 181 TYR cc_start: 0.6941 (OUTLIER) cc_final: 0.6642 (p90) REVERT: R 204 TRP cc_start: 0.3935 (p-90) cc_final: 0.3487 (p-90) REVERT: R 256 THR cc_start: 0.7406 (p) cc_final: 0.6794 (t) REVERT: R 329 PHE cc_start: 0.8797 (t80) cc_final: 0.8555 (t80) REVERT: R 345 TYR cc_start: 0.7583 (p90) cc_final: 0.7328 (p90) REVERT: R 396 LYS cc_start: 0.7669 (OUTLIER) cc_final: 0.7182 (tppt) REVERT: R 400 TYR cc_start: 0.7828 (m-10) cc_final: 0.7449 (m-10) REVERT: S 82 TYR cc_start: 0.7401 (p90) cc_final: 0.7050 (p90) REVERT: S 323 LEU cc_start: 0.5518 (mt) cc_final: 0.5170 (mt) REVERT: S 395 ILE cc_start: 0.8616 (OUTLIER) cc_final: 0.8323 (tp) REVERT: S 412 ASN cc_start: 0.6703 (m-40) cc_final: 0.6017 (t0) REVERT: T 1 MET cc_start: 0.3256 (pmm) cc_final: 0.3018 (pmm) REVERT: T 198 ASP cc_start: 0.8430 (OUTLIER) cc_final: 0.7917 (p0) REVERT: T 249 MET cc_start: 0.8290 (mmm) cc_final: 0.7755 (mmm) REVERT: T 250 MET cc_start: 0.7485 (mmm) cc_final: 0.6948 (mmm) REVERT: U 15 LEU cc_start: 0.8586 (mt) cc_final: 0.7914 (tp) REVERT: U 198 LYS cc_start: 0.8918 (tttt) cc_final: 0.8567 (tppt) REVERT: U 272 GLU cc_start: 0.9030 (mm-30) cc_final: 0.7975 (tp30) REVERT: V 103 MET cc_start: 0.8279 (ppp) cc_final: 0.7669 (ppp) REVERT: V 150 LYS cc_start: 0.6580 (mmmt) cc_final: 0.6353 (mmmt) REVERT: V 249 GLU cc_start: 0.8277 (mt-10) cc_final: 0.7940 (mt-10) REVERT: V 250 GLN cc_start: 0.8912 (mt0) cc_final: 0.8687 (mt0) REVERT: V 251 TYR cc_start: 0.8939 (m-80) cc_final: 0.8472 (m-80) REVERT: V 254 ARG cc_start: 0.8401 (ptp-170) cc_final: 0.8098 (ptp90) REVERT: V 260 GLU cc_start: 0.8965 (mt-10) cc_final: 0.8728 (mm-30) REVERT: V 266 LEU cc_start: 0.8349 (tp) cc_final: 0.7926 (mt) REVERT: V 279 HIS cc_start: 0.6914 (t-90) cc_final: 0.6386 (t-90) REVERT: V 290 ASN cc_start: 0.7431 (m-40) cc_final: 0.6760 (p0) REVERT: W 25 ARG cc_start: 0.3533 (OUTLIER) cc_final: 0.2802 (ttm170) REVERT: W 35 PHE cc_start: 0.7615 (m-80) cc_final: 0.7361 (m-80) REVERT: W 84 LYS cc_start: 0.8484 (mttt) cc_final: 0.8273 (mppt) REVERT: W 99 LYS cc_start: 0.7518 (tppt) cc_final: 0.7309 (mtmm) REVERT: W 103 ASN cc_start: 0.8140 (m-40) cc_final: 0.7806 (t0) REVERT: Z 381 LEU cc_start: 0.7685 (pp) cc_final: 0.7479 (tp) REVERT: Z 406 TRP cc_start: 0.3833 (t-100) cc_final: 0.3589 (t-100) REVERT: Z 415 MET cc_start: 0.0021 (ptm) cc_final: -0.0315 (ptm) REVERT: Z 550 PHE cc_start: 0.5231 (t80) cc_final: 0.5013 (t80) REVERT: Z 575 MET cc_start: 0.5317 (tpt) cc_final: 0.4734 (ptt) REVERT: Z 595 MET cc_start: 0.0017 (ttm) cc_final: -0.0435 (tmm) REVERT: Z 903 MET cc_start: -0.0916 (mmt) cc_final: -0.1151 (mmt) outliers start: 444 outliers final: 281 residues processed: 2255 average time/residue: 0.8825 time to fit residues: 3448.8428 Evaluate side-chains 1973 residues out of total 11630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 299 poor density : 1674 time to evaluate : 8.907 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 29 ASP Chi-restraints excluded: chain 1 residue 50 THR Chi-restraints excluded: chain 1 residue 116 ILE Chi-restraints excluded: chain 1 residue 145 ILE Chi-restraints excluded: chain 1 residue 174 ILE Chi-restraints excluded: chain 1 residue 191 VAL Chi-restraints excluded: chain 2 residue 35 VAL Chi-restraints excluded: chain 2 residue 57 ASP Chi-restraints excluded: chain 2 residue 72 CYS Chi-restraints excluded: chain 2 residue 106 VAL Chi-restraints excluded: chain 2 residue 118 LYS Chi-restraints excluded: chain 2 residue 154 LEU Chi-restraints excluded: chain 2 residue 186 ASP Chi-restraints excluded: chain 2 residue 201 ASN Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 3 residue 64 ASN Chi-restraints excluded: chain 3 residue 86 THR Chi-restraints excluded: chain 3 residue 130 ILE Chi-restraints excluded: chain 3 residue 137 ILE Chi-restraints excluded: chain 4 residue 28 LEU Chi-restraints excluded: chain 4 residue 68 SER Chi-restraints excluded: chain 4 residue 102 VAL Chi-restraints excluded: chain 4 residue 136 SER Chi-restraints excluded: chain 4 residue 143 LEU Chi-restraints excluded: chain 4 residue 151 ASP Chi-restraints excluded: chain 4 residue 159 ASP Chi-restraints excluded: chain 5 residue 88 ILE Chi-restraints excluded: chain 5 residue 177 CYS Chi-restraints excluded: chain 5 residue 190 VAL Chi-restraints excluded: chain 5 residue 191 ASP Chi-restraints excluded: chain 5 residue 200 ASP Chi-restraints excluded: chain 5 residue 208 GLN Chi-restraints excluded: chain 5 residue 209 THR Chi-restraints excluded: chain 5 residue 258 ASP Chi-restraints excluded: chain 6 residue 26 ASP Chi-restraints excluded: chain 6 residue 56 SER Chi-restraints excluded: chain 6 residue 79 ASP Chi-restraints excluded: chain 6 residue 99 ASN Chi-restraints excluded: chain 6 residue 129 ILE Chi-restraints excluded: chain 6 residue 225 ILE Chi-restraints excluded: chain 7 residue 40 THR Chi-restraints excluded: chain 7 residue 55 ILE Chi-restraints excluded: chain 7 residue 93 MET Chi-restraints excluded: chain 7 residue 94 GLN Chi-restraints excluded: chain 7 residue 192 VAL Chi-restraints excluded: chain 7 residue 202 THR Chi-restraints excluded: chain 7 residue 257 ASP Chi-restraints excluded: chain b residue 29 ASP Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 113 THR Chi-restraints excluded: chain b residue 148 SER Chi-restraints excluded: chain b residue 167 LYS Chi-restraints excluded: chain i residue 39 ASN Chi-restraints excluded: chain i residue 92 ILE Chi-restraints excluded: chain i residue 140 PHE Chi-restraints excluded: chain h residue 45 HIS Chi-restraints excluded: chain h residue 58 THR Chi-restraints excluded: chain h residue 125 ASP Chi-restraints excluded: chain h residue 130 ILE Chi-restraints excluded: chain g residue 2 ASP Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 11 ASP Chi-restraints excluded: chain g residue 38 LEU Chi-restraints excluded: chain g residue 69 ILE Chi-restraints excluded: chain g residue 100 VAL Chi-restraints excluded: chain g residue 112 ASN Chi-restraints excluded: chain g residue 181 VAL Chi-restraints excluded: chain f residue 84 GLN Chi-restraints excluded: chain f residue 96 THR Chi-restraints excluded: chain f residue 138 CYS Chi-restraints excluded: chain f residue 140 LEU Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 218 ASN Chi-restraints excluded: chain f residue 286 ILE Chi-restraints excluded: chain e residue 41 VAL Chi-restraints excluded: chain e residue 46 THR Chi-restraints excluded: chain e residue 107 SER Chi-restraints excluded: chain e residue 122 PHE Chi-restraints excluded: chain e residue 143 SER Chi-restraints excluded: chain e residue 171 ASN Chi-restraints excluded: chain e residue 200 ILE Chi-restraints excluded: chain a residue 55 ILE Chi-restraints excluded: chain a residue 58 ASP Chi-restraints excluded: chain a residue 75 LEU Chi-restraints excluded: chain a residue 94 GLN Chi-restraints excluded: chain a residue 118 GLU Chi-restraints excluded: chain a residue 132 VAL Chi-restraints excluded: chain a residue 171 SER Chi-restraints excluded: chain a residue 217 LEU Chi-restraints excluded: chain a residue 244 ASN Chi-restraints excluded: chain a residue 250 MET Chi-restraints excluded: chain A residue 27 GLN Chi-restraints excluded: chain A residue 36 ASN Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 111 ASP Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 141 LEU Chi-restraints excluded: chain A residue 164 VAL Chi-restraints excluded: chain A residue 221 ASN Chi-restraints excluded: chain B residue 48 GLU Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 107 THR Chi-restraints excluded: chain B residue 111 VAL Chi-restraints excluded: chain B residue 122 THR Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain B residue 211 LEU Chi-restraints excluded: chain C residue 16 GLU Chi-restraints excluded: chain C residue 19 LEU Chi-restraints excluded: chain C residue 55 THR Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 192 LEU Chi-restraints excluded: chain D residue -208 CYS Chi-restraints excluded: chain D residue -197 VAL Chi-restraints excluded: chain D residue -188 LEU Chi-restraints excluded: chain D residue -124 VAL Chi-restraints excluded: chain E residue 9 ASP Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 71 ASP Chi-restraints excluded: chain E residue 76 CYS Chi-restraints excluded: chain E residue 82 THR Chi-restraints excluded: chain E residue 89 ILE Chi-restraints excluded: chain E residue 185 ASN Chi-restraints excluded: chain E residue 215 ASN Chi-restraints excluded: chain E residue 234 GLU Chi-restraints excluded: chain F residue 159 THR Chi-restraints excluded: chain F residue 170 THR Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 187 ASP Chi-restraints excluded: chain F residue 190 ILE Chi-restraints excluded: chain F residue 203 ASP Chi-restraints excluded: chain G residue 18 ASP Chi-restraints excluded: chain G residue 35 THR Chi-restraints excluded: chain G residue 65 VAL Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 165 THR Chi-restraints excluded: chain G residue 179 LEU Chi-restraints excluded: chain G residue 193 VAL Chi-restraints excluded: chain G residue 241 ASP Chi-restraints excluded: chain c residue 18 ILE Chi-restraints excluded: chain c residue 54 ILE Chi-restraints excluded: chain c residue 89 ASP Chi-restraints excluded: chain c residue 119 LYS Chi-restraints excluded: chain c residue 154 ILE Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain j residue 41 ASN Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 63 THR Chi-restraints excluded: chain d residue 69 LEU Chi-restraints excluded: chain d residue 81 THR Chi-restraints excluded: chain d residue 125 HIS Chi-restraints excluded: chain d residue 158 THR Chi-restraints excluded: chain d residue 179 ASP Chi-restraints excluded: chain n residue 169 LYS Chi-restraints excluded: chain n residue 208 LYS Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 197 GLU Chi-restraints excluded: chain l residue 6 TYR Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 70 MET Chi-restraints excluded: chain l residue 82 ARG Chi-restraints excluded: chain l residue 134 ILE Chi-restraints excluded: chain l residue 218 LYS Chi-restraints excluded: chain k residue 11 SER Chi-restraints excluded: chain k residue 14 VAL Chi-restraints excluded: chain k residue 40 ILE Chi-restraints excluded: chain k residue 42 CYS Chi-restraints excluded: chain k residue 53 LEU Chi-restraints excluded: chain k residue 105 THR Chi-restraints excluded: chain k residue 116 LEU Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 128 SER Chi-restraints excluded: chain H residue 168 ILE Chi-restraints excluded: chain H residue 192 ASP Chi-restraints excluded: chain H residue 240 ILE Chi-restraints excluded: chain H residue 256 LYS Chi-restraints excluded: chain H residue 284 VAL Chi-restraints excluded: chain H residue 407 ILE Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 136 VAL Chi-restraints excluded: chain I residue 263 LEU Chi-restraints excluded: chain I residue 266 GLN Chi-restraints excluded: chain I residue 326 MET Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 126 LEU Chi-restraints excluded: chain J residue 211 ILE Chi-restraints excluded: chain J residue 213 VAL Chi-restraints excluded: chain J residue 218 LEU Chi-restraints excluded: chain J residue 234 PHE Chi-restraints excluded: chain J residue 265 ASP Chi-restraints excluded: chain J residue 275 LEU Chi-restraints excluded: chain J residue 294 THR Chi-restraints excluded: chain J residue 300 LEU Chi-restraints excluded: chain J residue 357 ASP Chi-restraints excluded: chain J residue 378 THR Chi-restraints excluded: chain J residue 391 ASN Chi-restraints excluded: chain K residue 83 GLN Chi-restraints excluded: chain K residue 86 VAL Chi-restraints excluded: chain K residue 285 GLN Chi-restraints excluded: chain K residue 299 LEU Chi-restraints excluded: chain K residue 358 SER Chi-restraints excluded: chain K residue 371 LEU Chi-restraints excluded: chain K residue 373 ILE Chi-restraints excluded: chain K residue 395 VAL Chi-restraints excluded: chain L residue 140 LEU Chi-restraints excluded: chain L residue 167 VAL Chi-restraints excluded: chain L residue 193 LEU Chi-restraints excluded: chain L residue 276 CYS Chi-restraints excluded: chain L residue 375 ASP Chi-restraints excluded: chain M residue 119 VAL Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 187 ASP Chi-restraints excluded: chain M residue 242 THR Chi-restraints excluded: chain M residue 283 LEU Chi-restraints excluded: chain M residue 318 ASP Chi-restraints excluded: chain M residue 323 VAL Chi-restraints excluded: chain M residue 331 ASP Chi-restraints excluded: chain M residue 333 LEU Chi-restraints excluded: chain M residue 334 ASP Chi-restraints excluded: chain M residue 340 SER Chi-restraints excluded: chain M residue 372 ASP Chi-restraints excluded: chain M residue 401 ILE Chi-restraints excluded: chain N residue 80 LYS Chi-restraints excluded: chain N residue 200 SER Chi-restraints excluded: chain N residue 534 ASP Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain N residue 608 LEU Chi-restraints excluded: chain N residue 668 THR Chi-restraints excluded: chain O residue 31 LYS Chi-restraints excluded: chain O residue 66 VAL Chi-restraints excluded: chain O residue 110 ASP Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 167 ILE Chi-restraints excluded: chain O residue 238 ILE Chi-restraints excluded: chain O residue 255 LEU Chi-restraints excluded: chain O residue 264 ASP Chi-restraints excluded: chain O residue 380 LEU Chi-restraints excluded: chain P residue 25 ASP Chi-restraints excluded: chain P residue 62 ILE Chi-restraints excluded: chain P residue 193 TYR Chi-restraints excluded: chain P residue 349 ASN Chi-restraints excluded: chain Q residue 16 ASN Chi-restraints excluded: chain Q residue 74 LEU Chi-restraints excluded: chain Q residue 110 SER Chi-restraints excluded: chain Q residue 162 LEU Chi-restraints excluded: chain Q residue 177 VAL Chi-restraints excluded: chain Q residue 186 HIS Chi-restraints excluded: chain Q residue 208 ILE Chi-restraints excluded: chain Q residue 213 GLN Chi-restraints excluded: chain Q residue 330 LEU Chi-restraints excluded: chain Q residue 379 GLN Chi-restraints excluded: chain Q residue 410 ASP Chi-restraints excluded: chain Q residue 416 VAL Chi-restraints excluded: chain R residue 51 LEU Chi-restraints excluded: chain R residue 164 THR Chi-restraints excluded: chain R residue 181 TYR Chi-restraints excluded: chain R residue 268 SER Chi-restraints excluded: chain R residue 349 SER Chi-restraints excluded: chain R residue 378 ASN Chi-restraints excluded: chain R residue 396 LYS Chi-restraints excluded: chain S residue 49 ASP Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain S residue 73 THR Chi-restraints excluded: chain S residue 268 LEU Chi-restraints excluded: chain S residue 282 ILE Chi-restraints excluded: chain S residue 392 ILE Chi-restraints excluded: chain S residue 395 ILE Chi-restraints excluded: chain S residue 423 VAL Chi-restraints excluded: chain T residue 56 MET Chi-restraints excluded: chain T residue 116 GLN Chi-restraints excluded: chain T residue 143 SER Chi-restraints excluded: chain T residue 198 ASP Chi-restraints excluded: chain T residue 217 THR Chi-restraints excluded: chain T residue 224 ARG Chi-restraints excluded: chain T residue 237 ASN Chi-restraints excluded: chain T residue 272 ASN Chi-restraints excluded: chain U residue 43 SER Chi-restraints excluded: chain U residue 49 THR Chi-restraints excluded: chain U residue 68 LEU Chi-restraints excluded: chain U residue 72 TYR Chi-restraints excluded: chain U residue 273 LEU Chi-restraints excluded: chain U residue 274 MET Chi-restraints excluded: chain V residue 49 VAL Chi-restraints excluded: chain V residue 53 MET Chi-restraints excluded: chain V residue 141 VAL Chi-restraints excluded: chain V residue 153 ILE Chi-restraints excluded: chain V residue 184 ASN Chi-restraints excluded: chain W residue 1 MET Chi-restraints excluded: chain W residue 25 ARG Chi-restraints excluded: chain W residue 52 ILE Chi-restraints excluded: chain W residue 126 ILE Chi-restraints excluded: chain Y residue 82 ASP Chi-restraints excluded: chain Z residue 249 MET Chi-restraints excluded: chain Z residue 530 LEU Chi-restraints excluded: chain Z residue 553 ARG Chi-restraints excluded: chain Z residue 861 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 1199 optimal weight: 10.0000 chunk 912 optimal weight: 0.0980 chunk 629 optimal weight: 1.9990 chunk 134 optimal weight: 4.9990 chunk 579 optimal weight: 8.9990 chunk 814 optimal weight: 9.9990 chunk 1217 optimal weight: 3.9990 chunk 1289 optimal weight: 7.9990 chunk 636 optimal weight: 5.9990 chunk 1154 optimal weight: 9.9990 chunk 347 optimal weight: 8.9990 overall best weight: 3.4188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 57 HIS 1 139 HIS 2 138 HIS ** 2 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 64 ASN 3 72 ASN ** 4 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 99 ASN ** 6 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 95 HIS b 57 HIS ** i 229 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 198 GLN ** e 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 113 GLN ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D-122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D -73 ASN ** D -5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 31 GLN G 225 ASN G 244 GLN c 37 GLN c 221 ASN ** d 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 55 GLN ** n 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 180 GLN ** k 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 118 GLN k 237 GLN H 80 HIS ** H 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 348 ASN ** H 465 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 274 ASN ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 220 GLN ** J 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 394 GLN ** K 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 264 ASN K 388 GLN L 364 HIS ** L 393 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 71 ASN ** N 329 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 613 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 877 GLN ** O 253 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 362 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 277 GLN ** P 413 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 379 GLN ** R 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 143 GLN ** R 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 378 ASN R 395 ASN ** R 406 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 321 GLN ** T 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 123 HIS T 127 GLN ** U 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 102 GLN ** V 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 29 GLN ** Z 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 897 HIS Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7766 moved from start: 0.7095 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.140 107992 Z= 0.366 Angle : 0.718 14.050 145902 Z= 0.370 Chirality : 0.047 0.272 16585 Planarity : 0.005 0.074 18788 Dihedral : 4.581 37.685 14622 Min Nonbonded Distance : 2.048 Molprobity Statistics. All-atom Clashscore : 20.37 Ramachandran Plot: Outliers : 0.13 % Allowed : 4.57 % Favored : 95.30 % Rotamer: Outliers : 4.94 % Allowed : 16.10 % Favored : 78.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.22 (0.07), residues: 13383 helix: -0.51 (0.07), residues: 5670 sheet: -0.58 (0.11), residues: 2008 loop : -1.05 (0.08), residues: 5705 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP T 226 HIS 0.012 0.002 HIS P 348 PHE 0.039 0.002 PHE Q 116 TYR 0.033 0.002 TYR S 188 ARG 0.013 0.001 ARG C 18 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2325 residues out of total 11630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 575 poor density : 1750 time to evaluate : 9.056 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: 1 32 ILE cc_start: 0.9415 (OUTLIER) cc_final: 0.9110 (mt) REVERT: 1 76 ASP cc_start: 0.7586 (p0) cc_final: 0.7089 (p0) REVERT: 1 80 TYR cc_start: 0.8878 (t80) cc_final: 0.8609 (t80) REVERT: 2 110 GLN cc_start: 0.9086 (tp40) cc_final: 0.8752 (tp40) REVERT: 2 126 TYR cc_start: 0.8895 (m-80) cc_final: 0.8670 (m-80) REVERT: 3 66 MET cc_start: 0.8864 (tmm) cc_final: 0.8502 (tpp) REVERT: 4 96 ARG cc_start: 0.8721 (mmm160) cc_final: 0.8472 (tpp80) REVERT: 4 120 ASP cc_start: 0.9041 (p0) cc_final: 0.8722 (p0) REVERT: 4 124 THR cc_start: 0.9387 (m) cc_final: 0.8992 (p) REVERT: 5 128 GLN cc_start: 0.9109 (mm-40) cc_final: 0.8373 (tt0) REVERT: 5 131 GLU cc_start: 0.8664 (mp0) cc_final: 0.8376 (mp0) REVERT: 5 172 MET cc_start: 0.8079 (ttp) cc_final: 0.7716 (ttp) REVERT: 5 179 TYR cc_start: 0.7450 (t80) cc_final: 0.7131 (t80) REVERT: 6 38 ASP cc_start: 0.8297 (p0) cc_final: 0.7941 (p0) REVERT: 6 59 GLU cc_start: 0.8098 (tp30) cc_final: 0.7495 (tm-30) REVERT: 6 194 LEU cc_start: 0.9252 (OUTLIER) cc_final: 0.9004 (mp) REVERT: 7 89 ASP cc_start: 0.8536 (t0) cc_final: 0.8276 (t0) REVERT: 7 93 MET cc_start: 0.8738 (OUTLIER) cc_final: 0.8480 (ttt) REVERT: 7 94 GLN cc_start: 0.8710 (OUTLIER) cc_final: 0.8406 (mt0) REVERT: 7 221 ASP cc_start: 0.8467 (t0) cc_final: 0.8006 (m-30) REVERT: b 158 ASP cc_start: 0.8627 (t0) cc_final: 0.8281 (t0) REVERT: b 167 LYS cc_start: 0.9079 (OUTLIER) cc_final: 0.8387 (tptm) REVERT: b 183 LYS cc_start: 0.9150 (ttpp) cc_final: 0.8583 (tptt) REVERT: b 208 TYR cc_start: 0.8465 (m-80) cc_final: 0.8244 (m-80) REVERT: i 156 LEU cc_start: 0.9132 (mm) cc_final: 0.8760 (mt) REVERT: i 218 ASN cc_start: 0.8334 (m-40) cc_final: 0.8045 (m-40) REVERT: h 65 GLU cc_start: 0.8067 (mp0) cc_final: 0.7676 (mp0) REVERT: h 83 GLU cc_start: 0.7848 (tp30) cc_final: 0.7546 (tp30) REVERT: h 137 ILE cc_start: 0.9020 (mt) cc_final: 0.8769 (mm) REVERT: h 149 MET cc_start: 0.8706 (mmm) cc_final: 0.8207 (mmp) REVERT: h 154 TYR cc_start: 0.8272 (t80) cc_final: 0.7727 (t80) REVERT: g 46 PHE cc_start: 0.8704 (p90) cc_final: 0.8285 (p90) REVERT: g 174 MET cc_start: 0.7252 (tpp) cc_final: 0.6881 (ttm) REVERT: f 253 TYR cc_start: 0.8653 (m-80) cc_final: 0.8185 (m-80) REVERT: e 26 ASP cc_start: 0.8531 (t0) cc_final: 0.8261 (t0) REVERT: a 94 GLN cc_start: 0.8491 (OUTLIER) cc_final: 0.7109 (mp10) REVERT: a 118 GLU cc_start: 0.8116 (OUTLIER) cc_final: 0.7768 (tm-30) REVERT: a 214 MET cc_start: 0.9283 (mmm) cc_final: 0.8993 (mmm) REVERT: A 12 TYR cc_start: 0.7521 (m-10) cc_final: 0.7211 (m-10) REVERT: A 106 TYR cc_start: 0.8835 (t80) cc_final: 0.8582 (t80) REVERT: B 15 SER cc_start: 0.8769 (p) cc_final: 0.8508 (t) REVERT: B 78 MET cc_start: 0.1727 (ptm) cc_final: 0.1396 (ptp) REVERT: B 85 LEU cc_start: 0.9409 (OUTLIER) cc_final: 0.9190 (tt) REVERT: B 110 LEU cc_start: 0.9714 (tp) cc_final: 0.9511 (tp) REVERT: B 124 SER cc_start: 0.9361 (t) cc_final: 0.9047 (p) REVERT: B 149 GLN cc_start: 0.8488 (tm-30) cc_final: 0.7896 (tm-30) REVERT: B 178 ARG cc_start: 0.8414 (mtt-85) cc_final: 0.8059 (mtt90) REVERT: C 18 ARG cc_start: 0.7684 (mtp180) cc_final: 0.7458 (mtp180) REVERT: C 49 GLU cc_start: 0.8649 (pp20) cc_final: 0.8019 (pp20) REVERT: C 58 GLU cc_start: 0.8188 (tp30) cc_final: 0.7934 (tp30) REVERT: C 177 GLN cc_start: 0.7882 (mm-40) cc_final: 0.7507 (tt0) REVERT: C 192 LEU cc_start: 0.9371 (OUTLIER) cc_final: 0.9016 (tt) REVERT: D -235 ASP cc_start: 0.7563 (p0) cc_final: 0.7263 (p0) REVERT: E 24 VAL cc_start: 0.9645 (t) cc_final: 0.9355 (p) REVERT: E 138 PHE cc_start: 0.8631 (m-80) cc_final: 0.8410 (m-10) REVERT: E 208 MET cc_start: 0.6993 (tmm) cc_final: 0.6617 (tmm) REVERT: F 20 PHE cc_start: 0.7784 (m-10) cc_final: 0.7579 (m-80) REVERT: F 114 ASP cc_start: 0.8420 (m-30) cc_final: 0.8162 (m-30) REVERT: F 121 GLN cc_start: 0.8748 (tt0) cc_final: 0.8254 (tt0) REVERT: F 189 LEU cc_start: 0.8343 (mt) cc_final: 0.8055 (mt) REVERT: G 8 TYR cc_start: 0.8579 (m-80) cc_final: 0.7594 (m-10) REVERT: G 68 GLN cc_start: 0.8389 (mm110) cc_final: 0.7939 (tm-30) REVERT: G 78 TYR cc_start: 0.8183 (p90) cc_final: 0.7830 (p90) REVERT: G 191 GLU cc_start: 0.8434 (tp30) cc_final: 0.8224 (tp30) REVERT: G 212 PHE cc_start: 0.7809 (p90) cc_final: 0.7561 (p90) REVERT: G 225 ASN cc_start: 0.8595 (m110) cc_final: 0.8253 (p0) REVERT: c 106 TYR cc_start: 0.8582 (t80) cc_final: 0.8131 (t80) REVERT: c 126 GLN cc_start: 0.9388 (tm-30) cc_final: 0.9069 (tm-30) REVERT: c 166 TYR cc_start: 0.8514 (m-80) cc_final: 0.8229 (m-10) REVERT: j 99 ARG cc_start: 0.8884 (tpp80) cc_final: 0.8391 (mmt90) REVERT: j 166 LYS cc_start: 0.8333 (OUTLIER) cc_final: 0.8044 (tppt) REVERT: n 92 GLU cc_start: 0.8248 (tp30) cc_final: 0.7937 (tp30) REVERT: m 13 SER cc_start: 0.8202 (m) cc_final: 0.7930 (p) REVERT: m 122 ARG cc_start: 0.8182 (mmm-85) cc_final: 0.7949 (mmm-85) REVERT: m 138 PHE cc_start: 0.8252 (m-80) cc_final: 0.7914 (m-10) REVERT: m 208 MET cc_start: 0.7729 (ttt) cc_final: 0.7428 (ttt) REVERT: l 68 GLU cc_start: 0.8338 (mt-10) cc_final: 0.8025 (mp0) REVERT: l 234 ILE cc_start: 0.7946 (OUTLIER) cc_final: 0.7569 (mt) REVERT: k 9 ASP cc_start: 0.8169 (OUTLIER) cc_final: 0.7384 (m-30) REVERT: k 22 PHE cc_start: 0.8193 (m-80) cc_final: 0.7984 (m-80) REVERT: k 68 GLN cc_start: 0.8578 (mp10) cc_final: 0.8165 (mp10) REVERT: k 95 GLU cc_start: 0.8386 (tm-30) cc_final: 0.8143 (tm-30) REVERT: k 104 LYS cc_start: 0.9013 (tppt) cc_final: 0.8543 (tppt) REVERT: H 145 TYR cc_start: 0.7977 (m-10) cc_final: 0.7570 (m-80) REVERT: H 184 GLU cc_start: 0.7360 (mp0) cc_final: 0.6717 (mp0) REVERT: H 247 LEU cc_start: 0.6210 (tt) cc_final: 0.5293 (tt) REVERT: H 256 LYS cc_start: 0.2825 (OUTLIER) cc_final: 0.1183 (pttm) REVERT: H 259 CYS cc_start: 0.8789 (m) cc_final: 0.8524 (t) REVERT: H 339 GLN cc_start: 0.9024 (mm-40) cc_final: 0.8345 (tp40) REVERT: H 410 LEU cc_start: 0.9076 (mt) cc_final: 0.8846 (mt) REVERT: H 422 VAL cc_start: 0.9122 (OUTLIER) cc_final: 0.8835 (p) REVERT: H 449 LYS cc_start: 0.8781 (tptt) cc_final: 0.8426 (tttp) REVERT: I 78 ASN cc_start: 0.7115 (m-40) cc_final: 0.6834 (p0) REVERT: I 426 ASN cc_start: 0.7295 (m-40) cc_final: 0.6831 (p0) REVERT: J 47 GLN cc_start: 0.6673 (mm110) cc_final: 0.5858 (tt0) REVERT: J 110 SER cc_start: 0.7010 (m) cc_final: 0.6595 (t) REVERT: J 236 MET cc_start: 0.8278 (ppp) cc_final: 0.8062 (ppp) REVERT: J 316 PHE cc_start: 0.7310 (OUTLIER) cc_final: 0.6375 (m-10) REVERT: J 367 MET cc_start: 0.7512 (tmm) cc_final: 0.7141 (tmm) REVERT: K 106 ASN cc_start: 0.6655 (OUTLIER) cc_final: 0.6049 (t0) REVERT: K 179 MET cc_start: 0.8469 (tmm) cc_final: 0.8149 (tmm) REVERT: K 199 GLU cc_start: 0.9120 (tp30) cc_final: 0.8801 (tm-30) REVERT: K 298 GLU cc_start: 0.7848 (mm-30) cc_final: 0.7646 (mp0) REVERT: L 109 MET cc_start: 0.8222 (mmp) cc_final: 0.7938 (mmp) REVERT: L 141 LYS cc_start: 0.9210 (pptt) cc_final: 0.8985 (pptt) REVERT: L 156 MET cc_start: 0.8240 (mtp) cc_final: 0.7864 (ptm) REVERT: L 168 TYR cc_start: 0.6487 (m-80) cc_final: 0.6177 (m-80) REVERT: L 192 GLU cc_start: 0.9037 (mp0) cc_final: 0.8687 (mp0) REVERT: L 254 LYS cc_start: 0.8134 (OUTLIER) cc_final: 0.7921 (tmmt) REVERT: L 265 GLU cc_start: 0.8152 (tt0) cc_final: 0.7873 (tt0) REVERT: L 302 GLN cc_start: 0.8558 (tp-100) cc_final: 0.7967 (tp40) REVERT: M 143 ASN cc_start: 0.9038 (t0) cc_final: 0.7967 (t0) REVERT: M 157 ASP cc_start: 0.8974 (t0) cc_final: 0.8629 (t0) REVERT: M 265 ASP cc_start: 0.8384 (m-30) cc_final: 0.7593 (t0) REVERT: M 303 ARG cc_start: 0.7706 (mtm-85) cc_final: 0.7200 (mtm-85) REVERT: M 307 GLU cc_start: 0.7431 (mp0) cc_final: 0.7108 (mp0) REVERT: M 310 ASN cc_start: 0.8464 (m-40) cc_final: 0.8158 (t0) REVERT: M 417 GLU cc_start: 0.8329 (tm-30) cc_final: 0.7978 (tm-30) REVERT: M 421 GLU cc_start: 0.5958 (mm-30) cc_final: 0.5751 (mm-30) REVERT: N 38 GLU cc_start: 0.8425 (tp30) cc_final: 0.8137 (tp30) REVERT: N 144 CYS cc_start: 0.6037 (m) cc_final: 0.5482 (t) REVERT: N 473 ASP cc_start: 0.6625 (m-30) cc_final: 0.6363 (t0) REVERT: N 597 ARG cc_start: 0.7225 (ttp80) cc_final: 0.6059 (ptp90) REVERT: N 599 TYR cc_start: 0.2814 (m-10) cc_final: 0.2505 (m-10) REVERT: N 786 ARG cc_start: 0.6861 (mtt180) cc_final: 0.6022 (tpp-160) REVERT: N 787 MET cc_start: 0.7373 (mpp) cc_final: 0.6336 (mtm) REVERT: O 16 MET cc_start: 0.2595 (mmt) cc_final: 0.2212 (mmt) REVERT: O 155 LYS cc_start: 0.8220 (mttt) cc_final: 0.7912 (pttp) REVERT: O 352 TRP cc_start: 0.6738 (p-90) cc_final: 0.5936 (p-90) REVERT: P 206 LYS cc_start: 0.8466 (mtmm) cc_final: 0.7979 (mtmm) REVERT: P 221 TYR cc_start: 0.6728 (OUTLIER) cc_final: 0.5189 (m-80) REVERT: P 235 LEU cc_start: 0.7970 (mt) cc_final: 0.7739 (mt) REVERT: P 392 LYS cc_start: 0.9317 (mttt) cc_final: 0.8988 (mtpp) REVERT: Q 60 GLU cc_start: 0.8382 (mt-10) cc_final: 0.7885 (mt-10) REVERT: Q 68 MET cc_start: 0.1831 (ttp) cc_final: 0.0636 (tpt) REVERT: Q 86 MET cc_start: 0.7997 (mmm) cc_final: 0.7768 (mmm) REVERT: Q 137 LEU cc_start: 0.9605 (mm) cc_final: 0.9247 (mt) REVERT: Q 214 THR cc_start: 0.8810 (m) cc_final: 0.7993 (p) REVERT: Q 217 GLU cc_start: 0.8762 (mm-30) cc_final: 0.8449 (pt0) REVERT: Q 237 SER cc_start: 0.9000 (m) cc_final: 0.8648 (t) REVERT: R 93 LYS cc_start: 0.8080 (tptt) cc_final: 0.7786 (mptt) REVERT: R 256 THR cc_start: 0.7674 (p) cc_final: 0.6983 (t) REVERT: R 329 PHE cc_start: 0.8880 (t80) cc_final: 0.8675 (t80) REVERT: R 345 TYR cc_start: 0.7854 (p90) cc_final: 0.7529 (p90) REVERT: S 54 TRP cc_start: 0.5865 (OUTLIER) cc_final: 0.5570 (m-90) REVERT: S 82 TYR cc_start: 0.7437 (p90) cc_final: 0.6894 (p90) REVERT: S 90 LYS cc_start: 0.8576 (mttp) cc_final: 0.8152 (mmmt) REVERT: S 228 GLU cc_start: 0.7676 (tt0) cc_final: 0.6701 (mm-30) REVERT: S 323 LEU cc_start: 0.5548 (mt) cc_final: 0.5280 (mt) REVERT: S 395 ILE cc_start: 0.8745 (OUTLIER) cc_final: 0.8535 (tp) REVERT: T 198 ASP cc_start: 0.8635 (OUTLIER) cc_final: 0.8145 (p0) REVERT: T 249 MET cc_start: 0.8256 (mmm) cc_final: 0.7679 (mmm) REVERT: T 250 MET cc_start: 0.7254 (mmm) cc_final: 0.6868 (mmm) REVERT: U 15 LEU cc_start: 0.8812 (mt) cc_final: 0.8068 (tp) REVERT: U 43 SER cc_start: 0.8291 (OUTLIER) cc_final: 0.7988 (t) REVERT: U 99 LEU cc_start: 0.7220 (OUTLIER) cc_final: 0.6973 (pp) REVERT: U 198 LYS cc_start: 0.8990 (tttt) cc_final: 0.8647 (tppt) REVERT: U 272 GLU cc_start: 0.9047 (mm-30) cc_final: 0.8156 (tp30) REVERT: V 40 HIS cc_start: 0.6868 (t-90) cc_final: 0.6547 (t-90) REVERT: V 103 MET cc_start: 0.8103 (ppp) cc_final: 0.7586 (ppp) REVERT: V 150 LYS cc_start: 0.6444 (mmmt) cc_final: 0.5757 (mmmt) REVERT: V 246 LYS cc_start: 0.8986 (mmmt) cc_final: 0.8783 (mmmt) REVERT: V 249 GLU cc_start: 0.8616 (mt-10) cc_final: 0.8386 (mt-10) REVERT: V 250 GLN cc_start: 0.8853 (mt0) cc_final: 0.8558 (mt0) REVERT: V 251 TYR cc_start: 0.9090 (m-80) cc_final: 0.8777 (m-80) REVERT: V 256 GLU cc_start: 0.8480 (mt-10) cc_final: 0.8229 (mt-10) REVERT: V 260 GLU cc_start: 0.9135 (mt-10) cc_final: 0.8874 (mm-30) REVERT: W 84 LYS cc_start: 0.8663 (mttt) cc_final: 0.8384 (mppt) REVERT: W 99 LYS cc_start: 0.7535 (tppt) cc_final: 0.7299 (mtmm) REVERT: W 122 ARG cc_start: 0.7369 (ptp-110) cc_final: 0.7085 (mtp85) REVERT: Z 293 MET cc_start: 0.6987 (mmm) cc_final: 0.6676 (pmm) REVERT: Z 575 MET cc_start: 0.5841 (tpt) cc_final: 0.5243 (ptt) REVERT: Z 903 MET cc_start: -0.0921 (mmt) cc_final: -0.1158 (mmt) outliers start: 575 outliers final: 392 residues processed: 2161 average time/residue: 0.8786 time to fit residues: 3296.4002 Evaluate side-chains 1938 residues out of total 11630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 415 poor density : 1523 time to evaluate : 8.973 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 29 ASP Chi-restraints excluded: chain 1 residue 32 ILE Chi-restraints excluded: chain 1 residue 45 ILE Chi-restraints excluded: chain 1 residue 50 THR Chi-restraints excluded: chain 1 residue 53 LEU Chi-restraints excluded: chain 1 residue 57 HIS Chi-restraints excluded: chain 1 residue 96 THR Chi-restraints excluded: chain 1 residue 124 LYS Chi-restraints excluded: chain 1 residue 170 THR Chi-restraints excluded: chain 1 residue 174 ILE Chi-restraints excluded: chain 1 residue 191 VAL Chi-restraints excluded: chain 1 residue 213 GLU Chi-restraints excluded: chain 2 residue 35 VAL Chi-restraints excluded: chain 2 residue 57 ASP Chi-restraints excluded: chain 2 residue 106 VAL Chi-restraints excluded: chain 2 residue 154 LEU Chi-restraints excluded: chain 2 residue 186 ASP Chi-restraints excluded: chain 2 residue 201 ASN Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 3 residue 86 THR Chi-restraints excluded: chain 3 residue 130 ILE Chi-restraints excluded: chain 3 residue 137 ILE Chi-restraints excluded: chain 3 residue 139 SER Chi-restraints excluded: chain 4 residue 68 SER Chi-restraints excluded: chain 4 residue 92 ILE Chi-restraints excluded: chain 4 residue 136 SER Chi-restraints excluded: chain 4 residue 143 LEU Chi-restraints excluded: chain 4 residue 151 ASP Chi-restraints excluded: chain 4 residue 159 ASP Chi-restraints excluded: chain 4 residue 164 CYS Chi-restraints excluded: chain 5 residue 88 ILE Chi-restraints excluded: chain 5 residue 106 VAL Chi-restraints excluded: chain 5 residue 127 CYS Chi-restraints excluded: chain 5 residue 177 CYS Chi-restraints excluded: chain 5 residue 191 ASP Chi-restraints excluded: chain 5 residue 193 ASP Chi-restraints excluded: chain 5 residue 200 ASP Chi-restraints excluded: chain 5 residue 208 GLN Chi-restraints excluded: chain 5 residue 209 THR Chi-restraints excluded: chain 5 residue 258 ASP Chi-restraints excluded: chain 6 residue 26 ASP Chi-restraints excluded: chain 6 residue 56 SER Chi-restraints excluded: chain 6 residue 71 MET Chi-restraints excluded: chain 6 residue 79 ASP Chi-restraints excluded: chain 6 residue 99 ASN Chi-restraints excluded: chain 6 residue 194 LEU Chi-restraints excluded: chain 6 residue 223 ILE Chi-restraints excluded: chain 7 residue 40 THR Chi-restraints excluded: chain 7 residue 55 ILE Chi-restraints excluded: chain 7 residue 93 MET Chi-restraints excluded: chain 7 residue 94 GLN Chi-restraints excluded: chain 7 residue 131 THR Chi-restraints excluded: chain 7 residue 155 ASN Chi-restraints excluded: chain 7 residue 169 THR Chi-restraints excluded: chain 7 residue 187 LEU Chi-restraints excluded: chain 7 residue 192 VAL Chi-restraints excluded: chain 7 residue 202 THR Chi-restraints excluded: chain 7 residue 257 ASP Chi-restraints excluded: chain b residue 29 ASP Chi-restraints excluded: chain b residue 36 ASP Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 113 THR Chi-restraints excluded: chain b residue 134 LEU Chi-restraints excluded: chain b residue 138 VAL Chi-restraints excluded: chain b residue 148 SER Chi-restraints excluded: chain b residue 167 LYS Chi-restraints excluded: chain b residue 191 VAL Chi-restraints excluded: chain i residue 39 ASN Chi-restraints excluded: chain i residue 46 ASP Chi-restraints excluded: chain i residue 66 ILE Chi-restraints excluded: chain i residue 92 ILE Chi-restraints excluded: chain i residue 140 PHE Chi-restraints excluded: chain i residue 149 ASP Chi-restraints excluded: chain i residue 223 ASN Chi-restraints excluded: chain h residue 23 ILE Chi-restraints excluded: chain h residue 45 HIS Chi-restraints excluded: chain h residue 88 THR Chi-restraints excluded: chain h residue 118 LYS Chi-restraints excluded: chain h residue 130 ILE Chi-restraints excluded: chain h residue 141 THR Chi-restraints excluded: chain g residue 2 ASP Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 11 ASP Chi-restraints excluded: chain g residue 68 SER Chi-restraints excluded: chain g residue 69 ILE Chi-restraints excluded: chain g residue 100 VAL Chi-restraints excluded: chain g residue 112 ASN Chi-restraints excluded: chain g residue 152 MET Chi-restraints excluded: chain g residue 158 LEU Chi-restraints excluded: chain g residue 181 VAL Chi-restraints excluded: chain f residue 84 GLN Chi-restraints excluded: chain f residue 96 THR Chi-restraints excluded: chain f residue 117 LEU Chi-restraints excluded: chain f residue 126 ASP Chi-restraints excluded: chain f residue 138 CYS Chi-restraints excluded: chain f residue 140 LEU Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 218 ASN Chi-restraints excluded: chain f residue 263 HIS Chi-restraints excluded: chain f residue 286 ILE Chi-restraints excluded: chain e residue 41 VAL Chi-restraints excluded: chain e residue 46 THR Chi-restraints excluded: chain e residue 143 SER Chi-restraints excluded: chain e residue 163 SER Chi-restraints excluded: chain e residue 171 ASN Chi-restraints excluded: chain a residue 55 ILE Chi-restraints excluded: chain a residue 58 ASP Chi-restraints excluded: chain a residue 60 LEU Chi-restraints excluded: chain a residue 75 LEU Chi-restraints excluded: chain a residue 94 GLN Chi-restraints excluded: chain a residue 118 GLU Chi-restraints excluded: chain a residue 132 VAL Chi-restraints excluded: chain a residue 217 LEU Chi-restraints excluded: chain a residue 244 ASN Chi-restraints excluded: chain a residue 258 ILE Chi-restraints excluded: chain A residue 13 ASP Chi-restraints excluded: chain A residue 36 ASN Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 111 ASP Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 148 GLU Chi-restraints excluded: chain A residue 158 ASP Chi-restraints excluded: chain A residue 164 VAL Chi-restraints excluded: chain A residue 221 ASN Chi-restraints excluded: chain B residue 21 ILE Chi-restraints excluded: chain B residue 48 GLU Chi-restraints excluded: chain B residue 85 LEU Chi-restraints excluded: chain B residue 89 SER Chi-restraints excluded: chain B residue 107 THR Chi-restraints excluded: chain B residue 122 THR Chi-restraints excluded: chain B residue 133 SER Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain B residue 189 ILE Chi-restraints excluded: chain B residue 190 HIS Chi-restraints excluded: chain B residue 211 LEU Chi-restraints excluded: chain C residue 19 LEU Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 142 ASP Chi-restraints excluded: chain C residue 192 LEU Chi-restraints excluded: chain D residue -208 CYS Chi-restraints excluded: chain D residue -197 VAL Chi-restraints excluded: chain D residue -196 LEU Chi-restraints excluded: chain D residue -130 THR Chi-restraints excluded: chain D residue -124 VAL Chi-restraints excluded: chain D residue -76 ILE Chi-restraints excluded: chain D residue -45 THR Chi-restraints excluded: chain D residue -38 VAL Chi-restraints excluded: chain E residue 32 LYS Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 71 ASP Chi-restraints excluded: chain E residue 76 CYS Chi-restraints excluded: chain E residue 82 THR Chi-restraints excluded: chain E residue 89 ILE Chi-restraints excluded: chain E residue 113 THR Chi-restraints excluded: chain E residue 122 ARG Chi-restraints excluded: chain E residue 185 ASN Chi-restraints excluded: chain E residue 215 ASN Chi-restraints excluded: chain E residue 232 ASP Chi-restraints excluded: chain E residue 234 GLU Chi-restraints excluded: chain F residue 138 ASP Chi-restraints excluded: chain F residue 159 THR Chi-restraints excluded: chain F residue 170 THR Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 187 ASP Chi-restraints excluded: chain F residue 190 ILE Chi-restraints excluded: chain F residue 203 ASP Chi-restraints excluded: chain G residue 18 ASP Chi-restraints excluded: chain G residue 35 THR Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 65 VAL Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 165 THR Chi-restraints excluded: chain G residue 179 LEU Chi-restraints excluded: chain G residue 193 VAL Chi-restraints excluded: chain G residue 241 ASP Chi-restraints excluded: chain c residue 18 ILE Chi-restraints excluded: chain c residue 54 ILE Chi-restraints excluded: chain c residue 82 VAL Chi-restraints excluded: chain c residue 95 LEU Chi-restraints excluded: chain c residue 154 ILE Chi-restraints excluded: chain c residue 157 THR Chi-restraints excluded: chain c residue 184 ASN Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 135 LEU Chi-restraints excluded: chain j residue 166 LYS Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 63 THR Chi-restraints excluded: chain d residue 69 LEU Chi-restraints excluded: chain d residue 81 THR Chi-restraints excluded: chain d residue 177 GLN Chi-restraints excluded: chain d residue 179 ASP Chi-restraints excluded: chain d residue 183 ASP Chi-restraints excluded: chain n residue 51 THR Chi-restraints excluded: chain n residue 71 VAL Chi-restraints excluded: chain n residue 126 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 185 ASN Chi-restraints excluded: chain l residue 6 TYR Chi-restraints excluded: chain l residue 36 VAL Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 88 LEU Chi-restraints excluded: chain l residue 123 TYR Chi-restraints excluded: chain l residue 134 ILE Chi-restraints excluded: chain l residue 218 LYS Chi-restraints excluded: chain l residue 234 ILE Chi-restraints excluded: chain k residue 9 ASP Chi-restraints excluded: chain k residue 14 VAL Chi-restraints excluded: chain k residue 40 ILE Chi-restraints excluded: chain k residue 42 CYS Chi-restraints excluded: chain k residue 53 LEU Chi-restraints excluded: chain k residue 55 THR Chi-restraints excluded: chain k residue 67 ILE Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 105 THR Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 128 SER Chi-restraints excluded: chain k residue 206 ASP Chi-restraints excluded: chain k residue 236 LEU Chi-restraints excluded: chain H residue 168 ILE Chi-restraints excluded: chain H residue 192 ASP Chi-restraints excluded: chain H residue 207 THR Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 235 PHE Chi-restraints excluded: chain H residue 240 ILE Chi-restraints excluded: chain H residue 256 LYS Chi-restraints excluded: chain H residue 258 LEU Chi-restraints excluded: chain H residue 284 VAL Chi-restraints excluded: chain H residue 362 ASP Chi-restraints excluded: chain H residue 407 ILE Chi-restraints excluded: chain H residue 415 THR Chi-restraints excluded: chain H residue 422 VAL Chi-restraints excluded: chain H residue 423 CYS Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 136 VAL Chi-restraints excluded: chain I residue 151 HIS Chi-restraints excluded: chain I residue 169 SER Chi-restraints excluded: chain I residue 263 LEU Chi-restraints excluded: chain I residue 266 GLN Chi-restraints excluded: chain I residue 324 VAL Chi-restraints excluded: chain I residue 326 MET Chi-restraints excluded: chain I residue 428 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 106 ASP Chi-restraints excluded: chain J residue 121 MET Chi-restraints excluded: chain J residue 126 LEU Chi-restraints excluded: chain J residue 128 ASN Chi-restraints excluded: chain J residue 211 ILE Chi-restraints excluded: chain J residue 213 VAL Chi-restraints excluded: chain J residue 218 LEU Chi-restraints excluded: chain J residue 265 ASP Chi-restraints excluded: chain J residue 273 LEU Chi-restraints excluded: chain J residue 275 LEU Chi-restraints excluded: chain J residue 300 LEU Chi-restraints excluded: chain J residue 316 PHE Chi-restraints excluded: chain J residue 357 ASP Chi-restraints excluded: chain J residue 359 LYS Chi-restraints excluded: chain J residue 378 THR Chi-restraints excluded: chain J residue 380 GLU Chi-restraints excluded: chain K residue 86 VAL Chi-restraints excluded: chain K residue 106 ASN Chi-restraints excluded: chain K residue 142 HIS Chi-restraints excluded: chain K residue 184 ILE Chi-restraints excluded: chain K residue 212 TYR Chi-restraints excluded: chain K residue 226 VAL Chi-restraints excluded: chain K residue 299 LEU Chi-restraints excluded: chain K residue 324 LEU Chi-restraints excluded: chain K residue 340 PHE Chi-restraints excluded: chain K residue 344 ARG Chi-restraints excluded: chain K residue 358 SER Chi-restraints excluded: chain K residue 371 LEU Chi-restraints excluded: chain K residue 373 ILE Chi-restraints excluded: chain K residue 395 VAL Chi-restraints excluded: chain L residue 108 VAL Chi-restraints excluded: chain L residue 140 LEU Chi-restraints excluded: chain L residue 150 ILE Chi-restraints excluded: chain L residue 167 VAL Chi-restraints excluded: chain L residue 193 LEU Chi-restraints excluded: chain L residue 243 PHE Chi-restraints excluded: chain L residue 254 LYS Chi-restraints excluded: chain L residue 276 CYS Chi-restraints excluded: chain L residue 321 THR Chi-restraints excluded: chain L residue 334 ASP Chi-restraints excluded: chain L residue 375 ASP Chi-restraints excluded: chain M residue 71 ASN Chi-restraints excluded: chain M residue 83 VAL Chi-restraints excluded: chain M residue 119 VAL Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 187 ASP Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 209 ASP Chi-restraints excluded: chain M residue 242 THR Chi-restraints excluded: chain M residue 283 LEU Chi-restraints excluded: chain M residue 306 LEU Chi-restraints excluded: chain M residue 318 ASP Chi-restraints excluded: chain M residue 321 VAL Chi-restraints excluded: chain M residue 323 VAL Chi-restraints excluded: chain M residue 331 ASP Chi-restraints excluded: chain M residue 333 LEU Chi-restraints excluded: chain M residue 340 SER Chi-restraints excluded: chain M residue 372 ASP Chi-restraints excluded: chain M residue 401 ILE Chi-restraints excluded: chain N residue 80 LYS Chi-restraints excluded: chain N residue 200 SER Chi-restraints excluded: chain N residue 250 ASP Chi-restraints excluded: chain N residue 295 THR Chi-restraints excluded: chain N residue 298 TYR Chi-restraints excluded: chain N residue 389 TYR Chi-restraints excluded: chain N residue 534 ASP Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain N residue 608 LEU Chi-restraints excluded: chain N residue 668 THR Chi-restraints excluded: chain N residue 902 VAL Chi-restraints excluded: chain O residue 31 LYS Chi-restraints excluded: chain O residue 110 ASP Chi-restraints excluded: chain O residue 111 SER Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 167 ILE Chi-restraints excluded: chain O residue 248 TYR Chi-restraints excluded: chain O residue 255 LEU Chi-restraints excluded: chain O residue 264 ASP Chi-restraints excluded: chain O residue 286 PHE Chi-restraints excluded: chain O residue 293 LEU Chi-restraints excluded: chain P residue 25 ASP Chi-restraints excluded: chain P residue 62 ILE Chi-restraints excluded: chain P residue 79 LEU Chi-restraints excluded: chain P residue 193 TYR Chi-restraints excluded: chain P residue 221 TYR Chi-restraints excluded: chain P residue 256 LYS Chi-restraints excluded: chain P residue 349 ASN Chi-restraints excluded: chain P residue 423 LEU Chi-restraints excluded: chain P residue 424 GLU Chi-restraints excluded: chain Q residue 74 LEU Chi-restraints excluded: chain Q residue 110 SER Chi-restraints excluded: chain Q residue 177 VAL Chi-restraints excluded: chain Q residue 186 HIS Chi-restraints excluded: chain Q residue 208 ILE Chi-restraints excluded: chain Q residue 219 ASP Chi-restraints excluded: chain Q residue 330 LEU Chi-restraints excluded: chain Q residue 402 THR Chi-restraints excluded: chain Q residue 410 ASP Chi-restraints excluded: chain R residue 51 LEU Chi-restraints excluded: chain R residue 69 GLU Chi-restraints excluded: chain R residue 146 ASP Chi-restraints excluded: chain R residue 164 THR Chi-restraints excluded: chain R residue 196 SER Chi-restraints excluded: chain R residue 231 LEU Chi-restraints excluded: chain R residue 261 LEU Chi-restraints excluded: chain R residue 267 LYS Chi-restraints excluded: chain R residue 268 SER Chi-restraints excluded: chain R residue 293 THR Chi-restraints excluded: chain R residue 349 SER Chi-restraints excluded: chain R residue 359 VAL Chi-restraints excluded: chain R residue 388 VAL Chi-restraints excluded: chain R residue 395 ASN Chi-restraints excluded: chain S residue 38 LEU Chi-restraints excluded: chain S residue 49 ASP Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain S residue 54 TRP Chi-restraints excluded: chain S residue 73 THR Chi-restraints excluded: chain S residue 138 MET Chi-restraints excluded: chain S residue 144 LEU Chi-restraints excluded: chain S residue 158 PHE Chi-restraints excluded: chain S residue 201 ILE Chi-restraints excluded: chain S residue 268 LEU Chi-restraints excluded: chain S residue 282 ILE Chi-restraints excluded: chain S residue 374 ASP Chi-restraints excluded: chain S residue 395 ILE Chi-restraints excluded: chain S residue 420 GLU Chi-restraints excluded: chain S residue 421 TYR Chi-restraints excluded: chain S residue 422 MET Chi-restraints excluded: chain T residue 90 PHE Chi-restraints excluded: chain T residue 116 GLN Chi-restraints excluded: chain T residue 143 SER Chi-restraints excluded: chain T residue 198 ASP Chi-restraints excluded: chain T residue 200 LEU Chi-restraints excluded: chain T residue 202 LEU Chi-restraints excluded: chain T residue 217 THR Chi-restraints excluded: chain T residue 237 ASN Chi-restraints excluded: chain T residue 272 ASN Chi-restraints excluded: chain U residue 13 LEU Chi-restraints excluded: chain U residue 43 SER Chi-restraints excluded: chain U residue 49 THR Chi-restraints excluded: chain U residue 68 LEU Chi-restraints excluded: chain U residue 72 TYR Chi-restraints excluded: chain U residue 99 LEU Chi-restraints excluded: chain U residue 273 LEU Chi-restraints excluded: chain U residue 274 MET Chi-restraints excluded: chain V residue 49 VAL Chi-restraints excluded: chain V residue 53 MET Chi-restraints excluded: chain V residue 114 PHE Chi-restraints excluded: chain V residue 141 VAL Chi-restraints excluded: chain V residue 153 ILE Chi-restraints excluded: chain V residue 184 ASN Chi-restraints excluded: chain V residue 206 THR Chi-restraints excluded: chain V residue 245 VAL Chi-restraints excluded: chain W residue 1 MET Chi-restraints excluded: chain W residue 25 ARG Chi-restraints excluded: chain W residue 52 ILE Chi-restraints excluded: chain W residue 114 VAL Chi-restraints excluded: chain W residue 126 ILE Chi-restraints excluded: chain W residue 190 ILE Chi-restraints excluded: chain Y residue 82 ASP Chi-restraints excluded: chain Z residue 249 MET Chi-restraints excluded: chain Z residue 530 LEU Chi-restraints excluded: chain Z residue 553 ARG Chi-restraints excluded: chain Z residue 861 THR Chi-restraints excluded: chain Z residue 913 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 1073 optimal weight: 0.8980 chunk 731 optimal weight: 7.9990 chunk 18 optimal weight: 0.9980 chunk 960 optimal weight: 0.7980 chunk 532 optimal weight: 4.9990 chunk 1100 optimal weight: 9.9990 chunk 891 optimal weight: 1.9990 chunk 1 optimal weight: 0.9990 chunk 658 optimal weight: 0.0980 chunk 1157 optimal weight: 7.9990 chunk 325 optimal weight: 0.6980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 120 GLN 2 145 HIS ** 2 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 72 ASN ** 4 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 27 ASN 6 99 ASN 7 95 HIS ** h 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 157 ASN ** e 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 174 ASN A 27 GLN A 84 ASN ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D-161 ASN D-146 GLN D-123 GLN ** D -5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 108 ASN E 154 GLN ** E 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 5 ASN F 31 GLN F 90 GLN ** G 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 37 GLN ** d 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 465 GLN ** I 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 274 ASN ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 365 HIS I 410 GLN ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 278 GLN ** L 393 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 387 ASN N 352 ASN ** N 613 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 253 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 413 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 23 ASN ** R 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 378 ASN ** R 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 166 ASN ** S 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 450 ASN T 84 GLN ** U 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 230 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 92 GLN Z 391 ASN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7697 moved from start: 0.7213 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.070 107992 Z= 0.174 Angle : 0.606 14.931 145902 Z= 0.304 Chirality : 0.044 0.394 16585 Planarity : 0.004 0.094 18788 Dihedral : 4.226 35.651 14622 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 15.97 Ramachandran Plot: Outliers : 0.14 % Allowed : 3.80 % Favored : 96.06 % Rotamer: Outliers : 3.28 % Allowed : 18.09 % Favored : 78.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.93 (0.07), residues: 13383 helix: -0.17 (0.07), residues: 5710 sheet: -0.45 (0.11), residues: 2024 loop : -1.01 (0.08), residues: 5649 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP O 352 HIS 0.028 0.001 HIS 1 57 PHE 0.039 0.002 PHE Q 116 TYR 0.040 0.001 TYR K 67 ARG 0.010 0.001 ARG J 63 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2178 residues out of total 11630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 381 poor density : 1797 time to evaluate : 8.949 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: 1 76 ASP cc_start: 0.7515 (p0) cc_final: 0.7040 (p0) REVERT: 2 110 GLN cc_start: 0.8988 (tp40) cc_final: 0.8668 (tp40) REVERT: 2 227 GLU cc_start: 0.7738 (tp30) cc_final: 0.7106 (tp30) REVERT: 3 46 TYR cc_start: 0.8841 (m-80) cc_final: 0.8394 (m-80) REVERT: 3 65 GLU cc_start: 0.8551 (mp0) cc_final: 0.7980 (mp0) REVERT: 3 66 MET cc_start: 0.8781 (tmm) cc_final: 0.8367 (tpp) REVERT: 4 46 PHE cc_start: 0.8751 (p90) cc_final: 0.8283 (p90) REVERT: 4 124 THR cc_start: 0.9357 (m) cc_final: 0.8826 (p) REVERT: 5 128 GLN cc_start: 0.9014 (mm-40) cc_final: 0.8627 (tt0) REVERT: 5 131 GLU cc_start: 0.8531 (mp0) cc_final: 0.8260 (mp0) REVERT: 5 145 GLU cc_start: 0.8103 (mp0) cc_final: 0.7672 (pt0) REVERT: 5 183 GLU cc_start: 0.8104 (mp0) cc_final: 0.7864 (mp0) REVERT: 5 234 ARG cc_start: 0.7813 (ttt-90) cc_final: 0.6667 (ttt90) REVERT: 6 38 ASP cc_start: 0.8245 (p0) cc_final: 0.7953 (p0) REVERT: 6 59 GLU cc_start: 0.8103 (tp30) cc_final: 0.7581 (tm-30) REVERT: 7 89 ASP cc_start: 0.8311 (t0) cc_final: 0.7992 (t0) REVERT: 7 94 GLN cc_start: 0.8644 (OUTLIER) cc_final: 0.7623 (mt0) REVERT: b 55 ARG cc_start: 0.7605 (ttp80) cc_final: 0.7293 (ttp80) REVERT: b 108 ASN cc_start: 0.8473 (m-40) cc_final: 0.7758 (m-40) REVERT: b 121 TYR cc_start: 0.8765 (t80) cc_final: 0.8219 (t80) REVERT: b 183 LYS cc_start: 0.9080 (ttpp) cc_final: 0.8753 (tptm) REVERT: b 211 GLU cc_start: 0.8620 (tm-30) cc_final: 0.8262 (tm-30) REVERT: i 107 SER cc_start: 0.9236 (m) cc_final: 0.8978 (t) REVERT: i 203 ASP cc_start: 0.8085 (m-30) cc_final: 0.6684 (m-30) REVERT: i 217 ARG cc_start: 0.7793 (tpp80) cc_final: 0.7184 (tpt-90) REVERT: i 218 ASN cc_start: 0.7996 (m-40) cc_final: 0.7684 (m-40) REVERT: h 65 GLU cc_start: 0.7945 (OUTLIER) cc_final: 0.7598 (mp0) REVERT: h 83 GLU cc_start: 0.7722 (tp30) cc_final: 0.7511 (tp30) REVERT: h 137 ILE cc_start: 0.8959 (mt) cc_final: 0.8752 (mm) REVERT: h 149 MET cc_start: 0.8611 (mmm) cc_final: 0.8342 (mmm) REVERT: h 154 TYR cc_start: 0.8297 (t80) cc_final: 0.7662 (t80) REVERT: g 46 PHE cc_start: 0.8622 (p90) cc_final: 0.8238 (p90) REVERT: g 87 GLU cc_start: 0.8586 (tm-30) cc_final: 0.8274 (tm-30) REVERT: f 192 SER cc_start: 0.9370 (p) cc_final: 0.9105 (t) REVERT: f 272 PHE cc_start: 0.9075 (t80) cc_final: 0.8844 (t80) REVERT: a 94 GLN cc_start: 0.8385 (OUTLIER) cc_final: 0.6956 (mp10) REVERT: a 118 GLU cc_start: 0.7765 (OUTLIER) cc_final: 0.7378 (tm-30) REVERT: a 214 MET cc_start: 0.9306 (mmm) cc_final: 0.9057 (mmm) REVERT: A 106 TYR cc_start: 0.8708 (t80) cc_final: 0.8424 (t80) REVERT: A 252 ASP cc_start: 0.8004 (m-30) cc_final: 0.7720 (m-30) REVERT: B 15 SER cc_start: 0.8617 (p) cc_final: 0.8344 (t) REVERT: B 78 MET cc_start: 0.1811 (ptm) cc_final: 0.1597 (ptp) REVERT: B 103 GLU cc_start: 0.7576 (tp30) cc_final: 0.7365 (tp30) REVERT: B 149 GLN cc_start: 0.8488 (tm-30) cc_final: 0.7915 (tm-30) REVERT: B 178 ARG cc_start: 0.8320 (mtt-85) cc_final: 0.8066 (mtt90) REVERT: C 124 GLN cc_start: 0.7972 (mt0) cc_final: 0.7654 (mt0) REVERT: C 192 LEU cc_start: 0.9345 (OUTLIER) cc_final: 0.8993 (tt) REVERT: D -67 GLU cc_start: 0.7820 (pp20) cc_final: 0.7408 (pp20) REVERT: E 24 VAL cc_start: 0.9591 (t) cc_final: 0.9322 (p) REVERT: E 125 GLU cc_start: 0.7758 (tm-30) cc_final: 0.7531 (tm-30) REVERT: F 114 ASP cc_start: 0.8328 (m-30) cc_final: 0.8119 (m-30) REVERT: F 189 LEU cc_start: 0.8265 (mt) cc_final: 0.7984 (mt) REVERT: G 68 GLN cc_start: 0.8367 (mm110) cc_final: 0.7713 (tm-30) REVERT: G 78 TYR cc_start: 0.8003 (p90) cc_final: 0.7669 (p90) REVERT: G 211 ASP cc_start: 0.8090 (t0) cc_final: 0.7643 (t0) REVERT: G 212 PHE cc_start: 0.7642 (p90) cc_final: 0.7256 (p90) REVERT: c 106 TYR cc_start: 0.8576 (t80) cc_final: 0.8084 (t80) REVERT: c 166 TYR cc_start: 0.8501 (m-80) cc_final: 0.8241 (m-10) REVERT: j 119 GLN cc_start: 0.8766 (tm-30) cc_final: 0.8551 (tm-30) REVERT: j 166 LYS cc_start: 0.8442 (OUTLIER) cc_final: 0.8135 (tppt) REVERT: d 227 GLN cc_start: 0.8609 (tt0) cc_final: 0.8178 (tm-30) REVERT: n 92 GLU cc_start: 0.8108 (tp30) cc_final: 0.7821 (tp30) REVERT: m 13 SER cc_start: 0.7990 (m) cc_final: 0.7712 (p) REVERT: m 72 ARG cc_start: 0.8794 (ptm-80) cc_final: 0.7865 (ptm-80) REVERT: m 138 PHE cc_start: 0.8238 (m-80) cc_final: 0.7798 (m-10) REVERT: m 208 MET cc_start: 0.7584 (ttt) cc_final: 0.7207 (ttt) REVERT: m 229 LYS cc_start: 0.8127 (ttpt) cc_final: 0.7845 (tmmt) REVERT: l 68 GLU cc_start: 0.8269 (mt-10) cc_final: 0.7992 (mp0) REVERT: k 68 GLN cc_start: 0.8442 (mp10) cc_final: 0.8081 (mp10) REVERT: k 104 LYS cc_start: 0.8831 (tppt) cc_final: 0.8294 (tppt) REVERT: H 184 GLU cc_start: 0.7313 (mp0) cc_final: 0.6731 (mp0) REVERT: H 256 LYS cc_start: 0.3636 (OUTLIER) cc_final: 0.2559 (pttm) REVERT: H 259 CYS cc_start: 0.8757 (m) cc_final: 0.8514 (t) REVERT: H 339 GLN cc_start: 0.8997 (mm-40) cc_final: 0.8254 (tp40) REVERT: H 449 LYS cc_start: 0.8700 (tptt) cc_final: 0.8384 (tttm) REVERT: I 78 ASN cc_start: 0.6932 (m-40) cc_final: 0.6608 (p0) REVERT: I 425 LYS cc_start: 0.8860 (mmmm) cc_final: 0.8529 (mmmm) REVERT: I 426 ASN cc_start: 0.7291 (m-40) cc_final: 0.6969 (p0) REVERT: J 47 GLN cc_start: 0.6788 (mm110) cc_final: 0.6128 (tt0) REVERT: J 59 LYS cc_start: 0.7604 (mmpt) cc_final: 0.7374 (mmmt) REVERT: J 62 LEU cc_start: 0.8793 (pt) cc_final: 0.8481 (pp) REVERT: J 110 SER cc_start: 0.6988 (m) cc_final: 0.6623 (t) REVERT: J 149 MET cc_start: 0.8210 (tmm) cc_final: 0.7595 (mtt) REVERT: J 294 THR cc_start: 0.7938 (OUTLIER) cc_final: 0.7672 (p) REVERT: J 305 LEU cc_start: 0.8972 (mt) cc_final: 0.8620 (pp) REVERT: J 334 LYS cc_start: 0.8510 (tptt) cc_final: 0.7754 (mmpt) REVERT: J 367 MET cc_start: 0.7525 (tmm) cc_final: 0.7098 (tmm) REVERT: K 76 LYS cc_start: 0.8884 (mttt) cc_final: 0.8463 (ptmt) REVERT: K 179 MET cc_start: 0.8510 (tmm) cc_final: 0.8224 (tmm) REVERT: K 199 GLU cc_start: 0.9075 (tp30) cc_final: 0.8749 (tm-30) REVERT: K 298 GLU cc_start: 0.7870 (mm-30) cc_final: 0.7660 (mp0) REVERT: K 389 GLU cc_start: 0.8570 (tt0) cc_final: 0.8065 (tm-30) REVERT: L 109 MET cc_start: 0.8149 (mmp) cc_final: 0.7948 (mmp) REVERT: L 141 LYS cc_start: 0.9221 (pptt) cc_final: 0.8982 (pptt) REVERT: L 168 TYR cc_start: 0.6436 (m-80) cc_final: 0.6102 (m-80) REVERT: L 192 GLU cc_start: 0.9000 (mp0) cc_final: 0.8646 (mp0) REVERT: L 302 GLN cc_start: 0.8415 (tp-100) cc_final: 0.7881 (tp40) REVERT: L 361 PHE cc_start: 0.9211 (OUTLIER) cc_final: 0.8912 (t80) REVERT: L 375 ASP cc_start: 0.6882 (OUTLIER) cc_final: 0.6395 (m-30) REVERT: M 143 ASN cc_start: 0.9058 (t0) cc_final: 0.8166 (t0) REVERT: M 157 ASP cc_start: 0.9003 (t0) cc_final: 0.8599 (t0) REVERT: M 220 MET cc_start: 0.8182 (tpp) cc_final: 0.7902 (mmm) REVERT: M 265 ASP cc_start: 0.8370 (m-30) cc_final: 0.7611 (t0) REVERT: M 303 ARG cc_start: 0.7720 (mtm-85) cc_final: 0.6757 (mtm110) REVERT: M 392 LYS cc_start: 0.8764 (tttt) cc_final: 0.8450 (mttt) REVERT: M 417 GLU cc_start: 0.8103 (tm-30) cc_final: 0.7695 (tm-30) REVERT: N 38 GLU cc_start: 0.8544 (tp30) cc_final: 0.8252 (tp30) REVERT: N 144 CYS cc_start: 0.6314 (m) cc_final: 0.5742 (t) REVERT: N 455 MET cc_start: 0.4112 (tmm) cc_final: 0.3166 (ppp) REVERT: N 597 ARG cc_start: 0.7174 (ttp80) cc_final: 0.5998 (ptp90) REVERT: N 786 ARG cc_start: 0.6843 (mtt180) cc_final: 0.6013 (tpp-160) REVERT: N 787 MET cc_start: 0.7466 (mpp) cc_final: 0.7058 (mtm) REVERT: O 31 LYS cc_start: 0.1580 (OUTLIER) cc_final: 0.1345 (mmmt) REVERT: O 94 GLU cc_start: 0.8037 (mm-30) cc_final: 0.7820 (mp0) REVERT: O 155 LYS cc_start: 0.8171 (mttt) cc_final: 0.7868 (pttp) REVERT: O 352 TRP cc_start: 0.6500 (p-90) cc_final: 0.5757 (p-90) REVERT: O 387 ARG cc_start: 0.7668 (mtm-85) cc_final: 0.7184 (ptt90) REVERT: P 206 LYS cc_start: 0.8509 (mtmm) cc_final: 0.7986 (mtmm) REVERT: P 221 TYR cc_start: 0.6359 (OUTLIER) cc_final: 0.4901 (m-80) REVERT: P 392 LYS cc_start: 0.9359 (mttt) cc_final: 0.9141 (tptm) REVERT: Q 60 GLU cc_start: 0.8303 (mt-10) cc_final: 0.7796 (mt-10) REVERT: Q 68 MET cc_start: 0.1284 (ttp) cc_final: 0.0836 (tpt) REVERT: Q 86 MET cc_start: 0.8036 (mmm) cc_final: 0.7610 (ppp) REVERT: Q 214 THR cc_start: 0.8638 (m) cc_final: 0.8306 (p) REVERT: Q 217 GLU cc_start: 0.8672 (mm-30) cc_final: 0.8346 (pt0) REVERT: Q 237 SER cc_start: 0.8949 (m) cc_final: 0.8696 (t) REVERT: R 57 GLU cc_start: 0.7387 (mm-30) cc_final: 0.6852 (mp0) REVERT: R 93 LYS cc_start: 0.7924 (tptt) cc_final: 0.7643 (mptt) REVERT: R 256 THR cc_start: 0.7521 (p) cc_final: 0.6820 (t) REVERT: R 267 LYS cc_start: 0.8690 (OUTLIER) cc_final: 0.8441 (ptpp) REVERT: R 329 PHE cc_start: 0.8848 (t80) cc_final: 0.8633 (t80) REVERT: R 345 TYR cc_start: 0.7782 (p90) cc_final: 0.7565 (p90) REVERT: S 54 TRP cc_start: 0.5715 (m-10) cc_final: 0.5491 (m-90) REVERT: S 82 TYR cc_start: 0.7521 (p90) cc_final: 0.6967 (p90) REVERT: S 228 GLU cc_start: 0.7671 (tt0) cc_final: 0.6600 (mm-30) REVERT: T 125 GLU cc_start: 0.7029 (mm-30) cc_final: 0.5911 (pm20) REVERT: T 198 ASP cc_start: 0.8531 (OUTLIER) cc_final: 0.8244 (p0) REVERT: T 249 MET cc_start: 0.8294 (mmm) cc_final: 0.7766 (mmm) REVERT: T 250 MET cc_start: 0.7136 (mmm) cc_final: 0.6706 (mmm) REVERT: U 15 LEU cc_start: 0.8848 (mt) cc_final: 0.8040 (tp) REVERT: U 43 SER cc_start: 0.8220 (p) cc_final: 0.7932 (t) REVERT: U 198 LYS cc_start: 0.8920 (tttt) cc_final: 0.8563 (tppt) REVERT: U 272 GLU cc_start: 0.9011 (mm-30) cc_final: 0.8154 (tp30) REVERT: V 40 HIS cc_start: 0.6698 (t-90) cc_final: 0.6450 (t-90) REVERT: V 50 MET cc_start: 0.7659 (tpp) cc_final: 0.6913 (tpp) REVERT: V 145 GLN cc_start: 0.7838 (mp10) cc_final: 0.7391 (mp10) REVERT: V 150 LYS cc_start: 0.6468 (mmmt) cc_final: 0.5833 (mmmt) REVERT: V 249 GLU cc_start: 0.8569 (mt-10) cc_final: 0.8319 (mt-10) REVERT: V 250 GLN cc_start: 0.9098 (mt0) cc_final: 0.8715 (mp10) REVERT: V 251 TYR cc_start: 0.8976 (m-80) cc_final: 0.8647 (m-80) REVERT: V 260 GLU cc_start: 0.9106 (mt-10) cc_final: 0.8378 (pp20) REVERT: V 290 ASN cc_start: 0.7663 (m-40) cc_final: 0.7294 (p0) REVERT: W 35 PHE cc_start: 0.7848 (m-80) cc_final: 0.7554 (m-80) REVERT: W 84 LYS cc_start: 0.8635 (mttt) cc_final: 0.8343 (mppt) REVERT: W 122 ARG cc_start: 0.7367 (ptp-110) cc_final: 0.7088 (mtp85) REVERT: Z 575 MET cc_start: 0.5752 (tpt) cc_final: 0.5199 (ptt) outliers start: 381 outliers final: 258 residues processed: 2061 average time/residue: 0.9053 time to fit residues: 3248.2385 Evaluate side-chains 1842 residues out of total 11630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 272 poor density : 1570 time to evaluate : 8.929 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 29 ASP Chi-restraints excluded: chain 1 residue 32 ILE Chi-restraints excluded: chain 1 residue 45 ILE Chi-restraints excluded: chain 1 residue 50 THR Chi-restraints excluded: chain 1 residue 53 LEU Chi-restraints excluded: chain 1 residue 57 HIS Chi-restraints excluded: chain 1 residue 165 MET Chi-restraints excluded: chain 1 residue 174 ILE Chi-restraints excluded: chain 1 residue 191 VAL Chi-restraints excluded: chain 2 residue 57 ASP Chi-restraints excluded: chain 2 residue 106 VAL Chi-restraints excluded: chain 2 residue 154 LEU Chi-restraints excluded: chain 2 residue 201 ASN Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 3 residue 88 THR Chi-restraints excluded: chain 3 residue 130 ILE Chi-restraints excluded: chain 3 residue 137 ILE Chi-restraints excluded: chain 4 residue 68 SER Chi-restraints excluded: chain 4 residue 143 LEU Chi-restraints excluded: chain 4 residue 151 ASP Chi-restraints excluded: chain 5 residue 88 ILE Chi-restraints excluded: chain 5 residue 177 CYS Chi-restraints excluded: chain 5 residue 191 ASP Chi-restraints excluded: chain 5 residue 209 THR Chi-restraints excluded: chain 5 residue 278 GLU Chi-restraints excluded: chain 6 residue 26 ASP Chi-restraints excluded: chain 6 residue 71 MET Chi-restraints excluded: chain 6 residue 212 GLU Chi-restraints excluded: chain 7 residue 40 THR Chi-restraints excluded: chain 7 residue 80 ASP Chi-restraints excluded: chain 7 residue 94 GLN Chi-restraints excluded: chain 7 residue 155 ASN Chi-restraints excluded: chain 7 residue 187 LEU Chi-restraints excluded: chain 7 residue 192 VAL Chi-restraints excluded: chain 7 residue 202 THR Chi-restraints excluded: chain 7 residue 257 ASP Chi-restraints excluded: chain b residue 36 ASP Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 138 VAL Chi-restraints excluded: chain b residue 148 SER Chi-restraints excluded: chain i residue 39 ASN Chi-restraints excluded: chain i residue 140 PHE Chi-restraints excluded: chain h residue 45 HIS Chi-restraints excluded: chain h residue 65 GLU Chi-restraints excluded: chain g residue 2 ASP Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 11 ASP Chi-restraints excluded: chain g residue 22 THR Chi-restraints excluded: chain g residue 25 ILE Chi-restraints excluded: chain g residue 69 ILE Chi-restraints excluded: chain g residue 100 VAL Chi-restraints excluded: chain g residue 101 ASN Chi-restraints excluded: chain g residue 125 LYS Chi-restraints excluded: chain g residue 152 MET Chi-restraints excluded: chain f residue 84 GLN Chi-restraints excluded: chain f residue 117 LEU Chi-restraints excluded: chain f residue 126 ASP Chi-restraints excluded: chain f residue 138 CYS Chi-restraints excluded: chain f residue 140 LEU Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 218 ASN Chi-restraints excluded: chain e residue 41 VAL Chi-restraints excluded: chain e residue 143 SER Chi-restraints excluded: chain e residue 200 ILE Chi-restraints excluded: chain a residue 55 ILE Chi-restraints excluded: chain a residue 58 ASP Chi-restraints excluded: chain a residue 75 LEU Chi-restraints excluded: chain a residue 94 GLN Chi-restraints excluded: chain a residue 118 GLU Chi-restraints excluded: chain a residue 217 LEU Chi-restraints excluded: chain a residue 244 ASN Chi-restraints excluded: chain a residue 250 MET Chi-restraints excluded: chain A residue 27 GLN Chi-restraints excluded: chain A residue 36 ASN Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 111 ASP Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 148 GLU Chi-restraints excluded: chain A residue 164 VAL Chi-restraints excluded: chain A residue 221 ASN Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 190 HIS Chi-restraints excluded: chain B residue 211 LEU Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 142 ASP Chi-restraints excluded: chain C residue 169 THR Chi-restraints excluded: chain C residue 192 LEU Chi-restraints excluded: chain D residue -197 VAL Chi-restraints excluded: chain D residue -124 VAL Chi-restraints excluded: chain D residue -109 VAL Chi-restraints excluded: chain E residue 9 ASP Chi-restraints excluded: chain E residue 13 SER Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 32 LYS Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 73 HIS Chi-restraints excluded: chain E residue 76 CYS Chi-restraints excluded: chain E residue 82 THR Chi-restraints excluded: chain E residue 89 ILE Chi-restraints excluded: chain E residue 122 ARG Chi-restraints excluded: chain E residue 185 ASN Chi-restraints excluded: chain E residue 234 GLU Chi-restraints excluded: chain F residue 5 ASN Chi-restraints excluded: chain F residue 23 GLU Chi-restraints excluded: chain F residue 170 THR Chi-restraints excluded: chain F residue 187 ASP Chi-restraints excluded: chain F residue 190 ILE Chi-restraints excluded: chain F residue 203 ASP Chi-restraints excluded: chain G residue 18 ASP Chi-restraints excluded: chain G residue 35 THR Chi-restraints excluded: chain G residue 65 VAL Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 179 LEU Chi-restraints excluded: chain G residue 193 VAL Chi-restraints excluded: chain G residue 241 ASP Chi-restraints excluded: chain c residue 18 ILE Chi-restraints excluded: chain c residue 54 ILE Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 82 VAL Chi-restraints excluded: chain c residue 95 LEU Chi-restraints excluded: chain c residue 154 ILE Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain j residue 9 LEU Chi-restraints excluded: chain j residue 74 VAL Chi-restraints excluded: chain j residue 166 LYS Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 69 LEU Chi-restraints excluded: chain d residue 124 GLN Chi-restraints excluded: chain d residue 177 GLN Chi-restraints excluded: chain d residue 179 ASP Chi-restraints excluded: chain d residue 183 ASP Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 67 ILE Chi-restraints excluded: chain l residue 6 TYR Chi-restraints excluded: chain l residue 13 PHE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 70 MET Chi-restraints excluded: chain l residue 88 LEU Chi-restraints excluded: chain l residue 211 LEU Chi-restraints excluded: chain k residue 42 CYS Chi-restraints excluded: chain k residue 53 LEU Chi-restraints excluded: chain k residue 114 ASP Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 128 SER Chi-restraints excluded: chain H residue 168 ILE Chi-restraints excluded: chain H residue 240 ILE Chi-restraints excluded: chain H residue 256 LYS Chi-restraints excluded: chain H residue 362 ASP Chi-restraints excluded: chain H residue 407 ILE Chi-restraints excluded: chain H residue 423 CYS Chi-restraints excluded: chain H residue 428 MET Chi-restraints excluded: chain H residue 448 ASP Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 136 VAL Chi-restraints excluded: chain I residue 291 ARG Chi-restraints excluded: chain I residue 324 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 121 MET Chi-restraints excluded: chain J residue 126 LEU Chi-restraints excluded: chain J residue 213 VAL Chi-restraints excluded: chain J residue 218 LEU Chi-restraints excluded: chain J residue 234 PHE Chi-restraints excluded: chain J residue 275 LEU Chi-restraints excluded: chain J residue 294 THR Chi-restraints excluded: chain J residue 300 LEU Chi-restraints excluded: chain J residue 359 LYS Chi-restraints excluded: chain J residue 363 THR Chi-restraints excluded: chain J residue 378 THR Chi-restraints excluded: chain J residue 391 ASN Chi-restraints excluded: chain K residue 49 PHE Chi-restraints excluded: chain K residue 86 VAL Chi-restraints excluded: chain K residue 260 LEU Chi-restraints excluded: chain K residue 299 LEU Chi-restraints excluded: chain K residue 344 ARG Chi-restraints excluded: chain K residue 371 LEU Chi-restraints excluded: chain K residue 373 ILE Chi-restraints excluded: chain K residue 395 VAL Chi-restraints excluded: chain L residue 95 ILE Chi-restraints excluded: chain L residue 108 VAL Chi-restraints excluded: chain L residue 140 LEU Chi-restraints excluded: chain L residue 167 VAL Chi-restraints excluded: chain L residue 193 LEU Chi-restraints excluded: chain L residue 243 PHE Chi-restraints excluded: chain L residue 305 LEU Chi-restraints excluded: chain L residue 321 THR Chi-restraints excluded: chain L residue 361 PHE Chi-restraints excluded: chain L residue 375 ASP Chi-restraints excluded: chain M residue 83 VAL Chi-restraints excluded: chain M residue 119 VAL Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 164 ASP Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 242 THR Chi-restraints excluded: chain M residue 283 LEU Chi-restraints excluded: chain M residue 318 ASP Chi-restraints excluded: chain M residue 331 ASP Chi-restraints excluded: chain M residue 333 LEU Chi-restraints excluded: chain M residue 340 SER Chi-restraints excluded: chain M residue 372 ASP Chi-restraints excluded: chain M residue 401 ILE Chi-restraints excluded: chain N residue 80 LYS Chi-restraints excluded: chain N residue 298 TYR Chi-restraints excluded: chain N residue 389 TYR Chi-restraints excluded: chain N residue 534 ASP Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain N residue 608 LEU Chi-restraints excluded: chain N residue 668 THR Chi-restraints excluded: chain N residue 902 VAL Chi-restraints excluded: chain O residue 31 LYS Chi-restraints excluded: chain O residue 110 ASP Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 167 ILE Chi-restraints excluded: chain O residue 248 TYR Chi-restraints excluded: chain O residue 255 LEU Chi-restraints excluded: chain O residue 264 ASP Chi-restraints excluded: chain O residue 286 PHE Chi-restraints excluded: chain O residue 380 LEU Chi-restraints excluded: chain P residue 25 ASP Chi-restraints excluded: chain P residue 62 ILE Chi-restraints excluded: chain P residue 79 LEU Chi-restraints excluded: chain P residue 193 TYR Chi-restraints excluded: chain P residue 221 TYR Chi-restraints excluded: chain Q residue 74 LEU Chi-restraints excluded: chain Q residue 162 LEU Chi-restraints excluded: chain Q residue 177 VAL Chi-restraints excluded: chain Q residue 186 HIS Chi-restraints excluded: chain Q residue 330 LEU Chi-restraints excluded: chain Q residue 410 ASP Chi-restraints excluded: chain R residue 51 LEU Chi-restraints excluded: chain R residue 196 SER Chi-restraints excluded: chain R residue 260 THR Chi-restraints excluded: chain R residue 267 LYS Chi-restraints excluded: chain R residue 349 SER Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain S residue 73 THR Chi-restraints excluded: chain S residue 138 MET Chi-restraints excluded: chain S residue 268 LEU Chi-restraints excluded: chain S residue 282 ILE Chi-restraints excluded: chain S residue 392 ILE Chi-restraints excluded: chain S residue 421 TYR Chi-restraints excluded: chain T residue 90 PHE Chi-restraints excluded: chain T residue 143 SER Chi-restraints excluded: chain T residue 198 ASP Chi-restraints excluded: chain T residue 202 LEU Chi-restraints excluded: chain T residue 237 ASN Chi-restraints excluded: chain T residue 260 ILE Chi-restraints excluded: chain T residue 272 ASN Chi-restraints excluded: chain U residue 13 LEU Chi-restraints excluded: chain U residue 49 THR Chi-restraints excluded: chain U residue 68 LEU Chi-restraints excluded: chain U residue 72 TYR Chi-restraints excluded: chain U residue 273 LEU Chi-restraints excluded: chain V residue 49 VAL Chi-restraints excluded: chain V residue 53 MET Chi-restraints excluded: chain V residue 114 PHE Chi-restraints excluded: chain V residue 153 ILE Chi-restraints excluded: chain V residue 184 ASN Chi-restraints excluded: chain V residue 245 VAL Chi-restraints excluded: chain W residue 1 MET Chi-restraints excluded: chain W residue 114 VAL Chi-restraints excluded: chain W residue 126 ILE Chi-restraints excluded: chain Y residue 82 ASP Chi-restraints excluded: chain Z residue 170 GLU Chi-restraints excluded: chain Z residue 249 MET Chi-restraints excluded: chain Z residue 362 LEU Chi-restraints excluded: chain Z residue 530 LEU Chi-restraints excluded: chain Z residue 553 ARG Chi-restraints excluded: chain Z residue 790 MET Chi-restraints excluded: chain Z residue 861 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 433 optimal weight: 6.9990 chunk 1161 optimal weight: 6.9990 chunk 254 optimal weight: 7.9990 chunk 757 optimal weight: 10.0000 chunk 318 optimal weight: 6.9990 chunk 1290 optimal weight: 30.0000 chunk 1071 optimal weight: 5.9990 chunk 597 optimal weight: 7.9990 chunk 107 optimal weight: 7.9990 chunk 426 optimal weight: 0.7980 chunk 677 optimal weight: 9.9990 overall best weight: 5.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 57 HIS ** 2 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 120 GLN 2 122 HIS 3 72 ASN 6 113 GLN ** 6 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 95 HIS 7 107 ASN 7 212 ASN ** i 229 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 173 ASN ** e 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 27 GLN A 37 GLN ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 94 HIS ** B 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 31 HIS D-224 HIS ** D -5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 108 ASN ** E 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 31 GLN F 90 GLN ** F 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 127 ASN G 144 ASN ** G 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 237 GLN ** d 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 209 ASN ** m 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 148 GLN ** k 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 274 ASN ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 370 ASN I 393 GLN I 410 GLN ** J 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 391 ASN ** K 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 169 ASN ** L 393 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 329 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 375 HIS ** N 613 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 703 GLN ** O 253 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 326 HIS ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 282 HIS P 296 GLN ** P 413 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 440 HIS Q 16 ASN Q 379 GLN R 23 ASN ** R 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 374 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 311 GLN T 204 ASN ** U 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 181 ASN ** V 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 92 GLN X 38 ASN Z 275 GLN Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7894 moved from start: 0.8308 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.155 107992 Z= 0.544 Angle : 0.868 14.886 145902 Z= 0.450 Chirality : 0.051 0.270 16585 Planarity : 0.006 0.085 18788 Dihedral : 5.294 39.398 14622 Min Nonbonded Distance : 1.984 Molprobity Statistics. All-atom Clashscore : 25.76 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.57 % Favored : 94.26 % Rotamer: Outliers : 5.24 % Allowed : 18.05 % Favored : 76.72 % 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: -1.45 (0.07), residues: 13383 helix: -0.68 (0.06), residues: 5686 sheet: -0.67 (0.11), residues: 2005 loop : -1.22 (0.08), residues: 5692 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.003 TRP Z 406 HIS 0.014 0.002 HIS P 348 PHE 0.037 0.003 PHE L 245 TYR 0.035 0.003 TYR T 88 ARG 0.010 0.001 ARG Q 75 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2163 residues out of total 11630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 609 poor density : 1554 time to evaluate : 9.013 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: 1 32 ILE cc_start: 0.9462 (OUTLIER) cc_final: 0.9208 (mt) REVERT: 1 80 TYR cc_start: 0.8985 (t80) cc_final: 0.8666 (t80) REVERT: 2 227 GLU cc_start: 0.8181 (tp30) cc_final: 0.7921 (tp30) REVERT: 3 44 PHE cc_start: 0.6300 (t80) cc_final: 0.5768 (t80) REVERT: 3 46 TYR cc_start: 0.8957 (m-80) cc_final: 0.8193 (m-80) REVERT: 3 65 GLU cc_start: 0.8666 (mp0) cc_final: 0.8394 (mp0) REVERT: 3 66 MET cc_start: 0.8750 (tmm) cc_final: 0.8440 (tpp) REVERT: 3 202 MET cc_start: 0.8828 (ppp) cc_final: 0.8245 (ppp) REVERT: 4 120 ASP cc_start: 0.8938 (p0) cc_final: 0.8523 (p0) REVERT: 4 124 THR cc_start: 0.9490 (m) cc_final: 0.9264 (p) REVERT: 4 141 PHE cc_start: 0.8751 (m-80) cc_final: 0.8537 (m-10) REVERT: 5 131 GLU cc_start: 0.8580 (mp0) cc_final: 0.8226 (mp0) REVERT: 5 145 GLU cc_start: 0.8296 (mp0) cc_final: 0.7710 (mp0) REVERT: 5 183 GLU cc_start: 0.8340 (mp0) cc_final: 0.8051 (mp0) REVERT: 5 195 THR cc_start: 0.9071 (OUTLIER) cc_final: 0.8642 (p) REVERT: 6 59 GLU cc_start: 0.8078 (tp30) cc_final: 0.7556 (tm-30) REVERT: 6 79 ASP cc_start: 0.9123 (OUTLIER) cc_final: 0.8449 (t0) REVERT: 6 194 LEU cc_start: 0.9183 (OUTLIER) cc_final: 0.8868 (mp) REVERT: 7 70 ASN cc_start: 0.8197 (t0) cc_final: 0.7976 (t0) REVERT: 7 89 ASP cc_start: 0.8554 (t0) cc_final: 0.8281 (t0) REVERT: 7 94 GLN cc_start: 0.9017 (OUTLIER) cc_final: 0.8620 (mp10) REVERT: 7 221 ASP cc_start: 0.8724 (t0) cc_final: 0.8198 (m-30) REVERT: b 55 ARG cc_start: 0.8204 (ttp80) cc_final: 0.7661 (ttp80) REVERT: b 108 ASN cc_start: 0.8864 (m-40) cc_final: 0.8361 (m-40) REVERT: b 167 LYS cc_start: 0.9192 (OUTLIER) cc_final: 0.8505 (tptm) REVERT: i 156 LEU cc_start: 0.9145 (mm) cc_final: 0.8910 (mm) REVERT: i 189 GLN cc_start: 0.8796 (mm-40) cc_final: 0.8562 (mm-40) REVERT: i 196 LEU cc_start: 0.9010 (OUTLIER) cc_final: 0.8578 (pp) REVERT: i 217 ARG cc_start: 0.8023 (tpp80) cc_final: 0.7198 (tpp80) REVERT: i 218 ASN cc_start: 0.8672 (m-40) cc_final: 0.8355 (m-40) REVERT: h 137 ILE cc_start: 0.9170 (mt) cc_final: 0.8876 (mm) REVERT: h 149 MET cc_start: 0.8843 (mmm) cc_final: 0.8583 (mmm) REVERT: g 46 PHE cc_start: 0.9006 (p90) cc_final: 0.8625 (p90) REVERT: g 86 GLN cc_start: 0.9363 (tm-30) cc_final: 0.9065 (tm-30) REVERT: f 170 LEU cc_start: 0.8791 (OUTLIER) cc_final: 0.8568 (tt) REVERT: e 26 ASP cc_start: 0.8528 (t0) cc_final: 0.8328 (t0) REVERT: e 49 ILE cc_start: 0.9420 (OUTLIER) cc_final: 0.9058 (pp) REVERT: a 94 GLN cc_start: 0.8718 (OUTLIER) cc_final: 0.7304 (mp10) REVERT: a 106 GLU cc_start: 0.8706 (tp30) cc_final: 0.8414 (tm-30) REVERT: a 127 GLU cc_start: 0.9162 (tp30) cc_final: 0.8785 (tp30) REVERT: B 29 LYS cc_start: 0.9253 (mttt) cc_final: 0.8961 (mmmt) REVERT: B 57 MET cc_start: 0.9181 (mmm) cc_final: 0.8970 (mmm) REVERT: B 124 SER cc_start: 0.9472 (t) cc_final: 0.9271 (t) REVERT: B 149 GLN cc_start: 0.8646 (tm-30) cc_final: 0.8106 (tm-30) REVERT: B 178 ARG cc_start: 0.8502 (mtt-85) cc_final: 0.8251 (mtt90) REVERT: D -215 GLU cc_start: 0.9001 (OUTLIER) cc_final: 0.8463 (tp30) REVERT: E 113 THR cc_start: 0.9225 (OUTLIER) cc_final: 0.8942 (t) REVERT: F 23 GLU cc_start: 0.8322 (OUTLIER) cc_final: 0.7925 (mt-10) REVERT: F 65 LYS cc_start: 0.9197 (OUTLIER) cc_final: 0.8924 (tttm) REVERT: F 189 LEU cc_start: 0.8360 (OUTLIER) cc_final: 0.7919 (mp) REVERT: G 25 GLU cc_start: 0.8518 (tm-30) cc_final: 0.8050 (tm-30) REVERT: G 78 TYR cc_start: 0.8550 (p90) cc_final: 0.8130 (p90) REVERT: G 94 GLU cc_start: 0.8711 (tt0) cc_final: 0.8374 (tm-30) REVERT: G 212 PHE cc_start: 0.7628 (p90) cc_final: 0.7368 (p90) REVERT: c 126 GLN cc_start: 0.9380 (tm-30) cc_final: 0.9147 (tm-30) REVERT: c 166 TYR cc_start: 0.8655 (m-80) cc_final: 0.8373 (m-10) REVERT: c 176 GLN cc_start: 0.8854 (tp40) cc_final: 0.8651 (tp-100) REVERT: j 98 LYS cc_start: 0.9302 (OUTLIER) cc_final: 0.8578 (tppp) REVERT: j 99 ARG cc_start: 0.9073 (tpp80) cc_final: 0.8611 (mmt90) REVERT: n 46 CYS cc_start: 0.8927 (p) cc_final: 0.8633 (p) REVERT: n 92 GLU cc_start: 0.8315 (tp30) cc_final: 0.8099 (tp30) REVERT: m 122 ARG cc_start: 0.8202 (mmm-85) cc_final: 0.7732 (ttm110) REVERT: m 208 MET cc_start: 0.8022 (ttt) cc_final: 0.7445 (ttt) REVERT: l 203 ASP cc_start: 0.8358 (OUTLIER) cc_final: 0.7916 (p0) REVERT: l 234 ILE cc_start: 0.8270 (OUTLIER) cc_final: 0.7937 (mt) REVERT: k 68 GLN cc_start: 0.8527 (mp10) cc_final: 0.8093 (mp10) REVERT: H 256 LYS cc_start: 0.3561 (OUTLIER) cc_final: 0.1868 (pttm) REVERT: H 259 CYS cc_start: 0.8946 (m) cc_final: 0.8720 (t) REVERT: H 339 GLN cc_start: 0.9121 (mm-40) cc_final: 0.8480 (tp40) REVERT: H 449 LYS cc_start: 0.8995 (tptt) cc_final: 0.8712 (tttm) REVERT: H 466 TYR cc_start: 0.6759 (m-80) cc_final: 0.6559 (m-80) REVERT: I 78 ASN cc_start: 0.7181 (m-40) cc_final: 0.6970 (p0) REVERT: I 167 MET cc_start: 0.6224 (ttp) cc_final: 0.6000 (ptm) REVERT: I 310 LEU cc_start: 0.8561 (OUTLIER) cc_final: 0.8137 (mt) REVERT: I 426 ASN cc_start: 0.7256 (m-40) cc_final: 0.6668 (p0) REVERT: J 110 SER cc_start: 0.7847 (m) cc_final: 0.7387 (t) REVERT: J 128 ASN cc_start: 0.4361 (OUTLIER) cc_final: 0.3841 (m-40) REVERT: J 250 ILE cc_start: 0.6161 (OUTLIER) cc_final: 0.5470 (pt) REVERT: J 315 GLU cc_start: 0.7589 (tm-30) cc_final: 0.7067 (tm-30) REVERT: J 317 PRO cc_start: 0.7213 (Cg_endo) cc_final: 0.6621 (Cg_exo) REVERT: J 334 LYS cc_start: 0.8665 (tptt) cc_final: 0.7829 (mmpt) REVERT: K 76 LYS cc_start: 0.9107 (mttt) cc_final: 0.8651 (ptmt) REVERT: K 179 MET cc_start: 0.8591 (tmm) cc_final: 0.8348 (tmm) REVERT: K 199 GLU cc_start: 0.9016 (tp30) cc_final: 0.8803 (tm-30) REVERT: K 296 LEU cc_start: 0.7630 (mt) cc_final: 0.7282 (mt) REVERT: K 298 GLU cc_start: 0.7857 (mm-30) cc_final: 0.7476 (mp0) REVERT: K 389 GLU cc_start: 0.8706 (tt0) cc_final: 0.8469 (tm-30) REVERT: L 96 LYS cc_start: 0.8917 (pttm) cc_final: 0.8375 (tptp) REVERT: L 148 LEU cc_start: 0.9027 (tp) cc_final: 0.8790 (tp) REVERT: L 168 TYR cc_start: 0.6781 (m-80) cc_final: 0.6544 (m-80) REVERT: L 192 GLU cc_start: 0.9042 (mp0) cc_final: 0.8791 (mp0) REVERT: L 302 GLN cc_start: 0.8764 (tp-100) cc_final: 0.7795 (tp40) REVERT: M 143 ASN cc_start: 0.9042 (t0) cc_final: 0.8233 (t0) REVERT: M 145 LEU cc_start: 0.8770 (mt) cc_final: 0.8490 (mt) REVERT: M 157 ASP cc_start: 0.8897 (t0) cc_final: 0.8425 (t70) REVERT: M 220 MET cc_start: 0.8401 (tpp) cc_final: 0.8073 (mmm) REVERT: M 265 ASP cc_start: 0.8597 (m-30) cc_final: 0.7690 (t0) REVERT: M 303 ARG cc_start: 0.7690 (mtm-85) cc_final: 0.7382 (mtm-85) REVERT: M 349 PHE cc_start: 0.7424 (m-80) cc_final: 0.6934 (m-80) REVERT: M 417 GLU cc_start: 0.8383 (tm-30) cc_final: 0.8011 (tm-30) REVERT: M 421 GLU cc_start: 0.6420 (mm-30) cc_final: 0.6115 (mm-30) REVERT: N 38 GLU cc_start: 0.8491 (tp30) cc_final: 0.8237 (tp30) REVERT: N 473 ASP cc_start: 0.6601 (t0) cc_final: 0.6283 (t0) REVERT: N 866 TYR cc_start: 0.6246 (t80) cc_final: 0.6043 (t80) REVERT: O 155 LYS cc_start: 0.8349 (mttt) cc_final: 0.8018 (pttp) REVERT: O 160 LYS cc_start: 0.8126 (mttt) cc_final: 0.7832 (tptp) REVERT: O 265 LYS cc_start: 0.8765 (tppt) cc_final: 0.8466 (mmmt) REVERT: O 352 TRP cc_start: 0.6915 (p-90) cc_final: 0.6120 (p-90) REVERT: P 45 LYS cc_start: 0.2421 (mttt) cc_final: -0.0071 (tttm) REVERT: P 68 SER cc_start: 0.8119 (m) cc_final: 0.7614 (t) REVERT: P 193 TYR cc_start: 0.7685 (OUTLIER) cc_final: 0.7434 (p90) REVERT: P 206 LYS cc_start: 0.8640 (mtmm) cc_final: 0.8430 (mtmm) REVERT: P 221 TYR cc_start: 0.6659 (OUTLIER) cc_final: 0.4981 (m-80) REVERT: P 253 ASP cc_start: 0.8301 (t0) cc_final: 0.7853 (t0) REVERT: P 283 LYS cc_start: 0.8230 (tptt) cc_final: 0.8026 (tptm) REVERT: P 357 TYR cc_start: 0.6885 (OUTLIER) cc_final: 0.6676 (m-10) REVERT: P 392 LYS cc_start: 0.9312 (mttt) cc_final: 0.9100 (mtpp) REVERT: P 410 GLN cc_start: 0.9166 (mt0) cc_final: 0.8920 (mp10) REVERT: Q 60 GLU cc_start: 0.8550 (mt-10) cc_final: 0.8131 (mt-10) REVERT: Q 68 MET cc_start: 0.2106 (ttp) cc_final: 0.0857 (tpt) REVERT: Q 137 LEU cc_start: 0.9554 (mt) cc_final: 0.9329 (mt) REVERT: Q 195 LYS cc_start: 0.9097 (mttt) cc_final: 0.8319 (tptt) REVERT: Q 214 THR cc_start: 0.8884 (m) cc_final: 0.8575 (p) REVERT: Q 259 CYS cc_start: 0.9026 (t) cc_final: 0.8540 (m) REVERT: R 57 GLU cc_start: 0.7806 (mm-30) cc_final: 0.7248 (mp0) REVERT: R 93 LYS cc_start: 0.8214 (tptt) cc_final: 0.7941 (mptt) REVERT: R 256 THR cc_start: 0.8031 (p) cc_final: 0.7524 (t) REVERT: R 329 PHE cc_start: 0.8778 (t80) cc_final: 0.8496 (t80) REVERT: R 389 GLU cc_start: 0.7291 (mp0) cc_final: 0.7072 (mp0) REVERT: S 54 TRP cc_start: 0.6119 (m-10) cc_final: 0.5791 (m-90) REVERT: S 90 LYS cc_start: 0.8591 (mttp) cc_final: 0.8250 (mmmt) REVERT: S 228 GLU cc_start: 0.7679 (tt0) cc_final: 0.6471 (mm-30) REVERT: S 279 ILE cc_start: 0.8482 (OUTLIER) cc_final: 0.8258 (tp) REVERT: S 373 LYS cc_start: 0.8747 (mttt) cc_final: 0.8237 (pttp) REVERT: T 42 PRO cc_start: 0.6272 (Cg_endo) cc_final: 0.6005 (Cg_exo) REVERT: T 88 TYR cc_start: 0.6332 (m-10) cc_final: 0.5230 (t80) REVERT: T 125 GLU cc_start: 0.7282 (mm-30) cc_final: 0.5893 (pm20) REVERT: T 249 MET cc_start: 0.8130 (mmm) cc_final: 0.7926 (mmm) REVERT: U 15 LEU cc_start: 0.8839 (mt) cc_final: 0.8030 (tp) REVERT: U 43 SER cc_start: 0.8642 (OUTLIER) cc_final: 0.8343 (t) REVERT: U 198 LYS cc_start: 0.9086 (tttt) cc_final: 0.8806 (tppt) REVERT: U 272 GLU cc_start: 0.8982 (mm-30) cc_final: 0.7997 (tp30) REVERT: U 294 ASN cc_start: 0.7808 (OUTLIER) cc_final: 0.7577 (t0) REVERT: V 50 MET cc_start: 0.8017 (tpp) cc_final: 0.7405 (tpp) REVERT: V 73 GLN cc_start: 0.7126 (mm-40) cc_final: 0.6724 (pm20) REVERT: V 150 LYS cc_start: 0.5445 (mmmt) cc_final: 0.4939 (mmmt) REVERT: V 249 GLU cc_start: 0.8625 (mt-10) cc_final: 0.8424 (mt-10) REVERT: V 250 GLN cc_start: 0.8870 (mt0) cc_final: 0.8501 (mt0) REVERT: V 251 TYR cc_start: 0.9161 (m-80) cc_final: 0.8892 (m-80) REVERT: W 35 PHE cc_start: 0.8024 (m-80) cc_final: 0.7777 (m-80) REVERT: W 84 LYS cc_start: 0.8713 (mttt) cc_final: 0.8393 (mppt) REVERT: W 122 ARG cc_start: 0.7323 (ptp-110) cc_final: 0.6914 (mtp85) REVERT: Z 568 LEU cc_start: 0.6322 (mt) cc_final: 0.5978 (tt) REVERT: Z 575 MET cc_start: 0.6186 (tpt) cc_final: 0.5780 (ptt) outliers start: 609 outliers final: 421 residues processed: 2002 average time/residue: 0.8907 time to fit residues: 3109.7780 Evaluate side-chains 1846 residues out of total 11630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 449 poor density : 1397 time to evaluate : 8.913 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 29 ASP Chi-restraints excluded: chain 1 residue 32 ILE Chi-restraints excluded: chain 1 residue 45 ILE Chi-restraints excluded: chain 1 residue 57 HIS Chi-restraints excluded: chain 1 residue 116 ILE Chi-restraints excluded: chain 1 residue 138 VAL Chi-restraints excluded: chain 1 residue 174 ILE Chi-restraints excluded: chain 1 residue 191 VAL Chi-restraints excluded: chain 1 residue 213 GLU Chi-restraints excluded: chain 2 residue 35 VAL Chi-restraints excluded: chain 2 residue 42 VAL Chi-restraints excluded: chain 2 residue 106 VAL Chi-restraints excluded: chain 2 residue 132 VAL Chi-restraints excluded: chain 2 residue 201 ASN Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 3 residue 86 THR Chi-restraints excluded: chain 3 residue 93 SER Chi-restraints excluded: chain 3 residue 130 ILE Chi-restraints excluded: chain 3 residue 137 ILE Chi-restraints excluded: chain 4 residue 53 THR Chi-restraints excluded: chain 4 residue 68 SER Chi-restraints excluded: chain 4 residue 92 ILE Chi-restraints excluded: chain 4 residue 107 TYR Chi-restraints excluded: chain 4 residue 136 SER Chi-restraints excluded: chain 4 residue 143 LEU Chi-restraints excluded: chain 4 residue 151 ASP Chi-restraints excluded: chain 4 residue 159 ASP Chi-restraints excluded: chain 4 residue 164 CYS Chi-restraints excluded: chain 5 residue 88 ILE Chi-restraints excluded: chain 5 residue 91 VAL Chi-restraints excluded: chain 5 residue 100 TRP Chi-restraints excluded: chain 5 residue 106 VAL Chi-restraints excluded: chain 5 residue 112 ILE Chi-restraints excluded: chain 5 residue 174 THR Chi-restraints excluded: chain 5 residue 177 CYS Chi-restraints excluded: chain 5 residue 190 VAL Chi-restraints excluded: chain 5 residue 191 ASP Chi-restraints excluded: chain 5 residue 195 THR Chi-restraints excluded: chain 5 residue 200 ASP Chi-restraints excluded: chain 5 residue 209 THR Chi-restraints excluded: chain 5 residue 258 ASP Chi-restraints excluded: chain 5 residue 278 GLU Chi-restraints excluded: chain 6 residue 26 ASP Chi-restraints excluded: chain 6 residue 56 SER Chi-restraints excluded: chain 6 residue 71 MET Chi-restraints excluded: chain 6 residue 79 ASP Chi-restraints excluded: chain 6 residue 85 LYS Chi-restraints excluded: chain 6 residue 128 THR Chi-restraints excluded: chain 6 residue 156 ARG Chi-restraints excluded: chain 6 residue 194 LEU Chi-restraints excluded: chain 6 residue 212 GLU Chi-restraints excluded: chain 6 residue 223 ILE Chi-restraints excluded: chain 7 residue 40 THR Chi-restraints excluded: chain 7 residue 42 THR Chi-restraints excluded: chain 7 residue 55 ILE Chi-restraints excluded: chain 7 residue 94 GLN Chi-restraints excluded: chain 7 residue 131 THR Chi-restraints excluded: chain 7 residue 155 ASN Chi-restraints excluded: chain 7 residue 169 THR Chi-restraints excluded: chain 7 residue 187 LEU Chi-restraints excluded: chain 7 residue 192 VAL Chi-restraints excluded: chain 7 residue 202 THR Chi-restraints excluded: chain 7 residue 240 THR Chi-restraints excluded: chain 7 residue 257 ASP Chi-restraints excluded: chain b residue 29 ASP Chi-restraints excluded: chain b residue 36 ASP Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 113 THR Chi-restraints excluded: chain b residue 125 ASN Chi-restraints excluded: chain b residue 134 LEU Chi-restraints excluded: chain b residue 138 VAL Chi-restraints excluded: chain b residue 148 SER Chi-restraints excluded: chain b residue 167 LYS Chi-restraints excluded: chain i residue 39 ASN Chi-restraints excluded: chain i residue 46 ASP Chi-restraints excluded: chain i residue 66 ILE Chi-restraints excluded: chain i residue 92 ILE Chi-restraints excluded: chain i residue 140 PHE Chi-restraints excluded: chain i residue 149 ASP Chi-restraints excluded: chain i residue 196 LEU Chi-restraints excluded: chain i residue 223 ASN Chi-restraints excluded: chain h residue 23 ILE Chi-restraints excluded: chain h residue 37 SER Chi-restraints excluded: chain h residue 45 HIS Chi-restraints excluded: chain h residue 61 THR Chi-restraints excluded: chain h residue 88 THR Chi-restraints excluded: chain h residue 141 THR Chi-restraints excluded: chain h residue 186 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 11 ASP Chi-restraints excluded: chain g residue 22 THR Chi-restraints excluded: chain g residue 68 SER Chi-restraints excluded: chain g residue 69 ILE Chi-restraints excluded: chain g residue 100 VAL Chi-restraints excluded: chain g residue 152 MET Chi-restraints excluded: chain g residue 158 LEU Chi-restraints excluded: chain f residue 96 THR Chi-restraints excluded: chain f residue 117 LEU Chi-restraints excluded: chain f residue 126 ASP Chi-restraints excluded: chain f residue 138 CYS Chi-restraints excluded: chain f residue 140 LEU Chi-restraints excluded: chain f residue 170 LEU Chi-restraints excluded: chain f residue 193 ASP Chi-restraints excluded: chain f residue 215 LEU Chi-restraints excluded: chain f residue 218 ASN Chi-restraints excluded: chain f residue 263 HIS Chi-restraints excluded: chain f residue 286 ILE Chi-restraints excluded: chain e residue 41 VAL Chi-restraints excluded: chain e residue 49 ILE Chi-restraints excluded: chain e residue 107 SER Chi-restraints excluded: chain e residue 119 LYS Chi-restraints excluded: chain e residue 143 SER Chi-restraints excluded: chain e residue 163 SER Chi-restraints excluded: chain e residue 171 ASN Chi-restraints excluded: chain a residue 55 ILE Chi-restraints excluded: chain a residue 58 ASP Chi-restraints excluded: chain a residue 60 LEU Chi-restraints excluded: chain a residue 75 LEU Chi-restraints excluded: chain a residue 94 GLN Chi-restraints excluded: chain a residue 103 LEU Chi-restraints excluded: chain a residue 132 VAL Chi-restraints excluded: chain a residue 217 LEU Chi-restraints excluded: chain a residue 244 ASN Chi-restraints excluded: chain A residue 13 ASP Chi-restraints excluded: chain A residue 36 ASN Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 111 ASP Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 148 GLU Chi-restraints excluded: chain A residue 158 ASP Chi-restraints excluded: chain A residue 164 VAL Chi-restraints excluded: chain A residue 221 ASN Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 28 VAL Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 122 THR Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain B residue 190 HIS Chi-restraints excluded: chain B residue 211 LEU Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 64 GLU Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 142 ASP Chi-restraints excluded: chain D residue -215 GLU Chi-restraints excluded: chain D residue -208 CYS Chi-restraints excluded: chain D residue -204 VAL Chi-restraints excluded: chain D residue -197 VAL Chi-restraints excluded: chain D residue -196 LEU Chi-restraints excluded: chain D residue -124 VAL Chi-restraints excluded: chain D residue -109 VAL Chi-restraints excluded: chain D residue -76 ILE Chi-restraints excluded: chain D residue -45 THR Chi-restraints excluded: chain D residue -38 VAL Chi-restraints excluded: chain E residue 13 SER Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 32 LYS Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 71 ASP Chi-restraints excluded: chain E residue 76 CYS Chi-restraints excluded: chain E residue 82 THR Chi-restraints excluded: chain E residue 89 ILE Chi-restraints excluded: chain E residue 113 THR Chi-restraints excluded: chain E residue 122 ARG Chi-restraints excluded: chain E residue 154 GLN Chi-restraints excluded: chain E residue 185 ASN Chi-restraints excluded: chain E residue 215 ASN Chi-restraints excluded: chain E residue 221 CYS Chi-restraints excluded: chain E residue 232 ASP Chi-restraints excluded: chain E residue 234 GLU Chi-restraints excluded: chain E residue 241 LYS Chi-restraints excluded: chain F residue 5 ASN Chi-restraints excluded: chain F residue 9 ASP Chi-restraints excluded: chain F residue 23 GLU Chi-restraints excluded: chain F residue 65 LYS Chi-restraints excluded: chain F residue 138 ASP Chi-restraints excluded: chain F residue 154 THR Chi-restraints excluded: chain F residue 159 THR Chi-restraints excluded: chain F residue 170 THR Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 187 ASP Chi-restraints excluded: chain F residue 189 LEU Chi-restraints excluded: chain F residue 190 ILE Chi-restraints excluded: chain F residue 203 ASP Chi-restraints excluded: chain F residue 218 LYS Chi-restraints excluded: chain G residue 14 VAL Chi-restraints excluded: chain G residue 18 ASP Chi-restraints excluded: chain G residue 35 THR Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 65 VAL Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 165 THR Chi-restraints excluded: chain G residue 179 LEU Chi-restraints excluded: chain G residue 193 VAL Chi-restraints excluded: chain G residue 241 ASP Chi-restraints excluded: chain c residue 28 VAL Chi-restraints excluded: chain c residue 54 ILE Chi-restraints excluded: chain c residue 81 MET Chi-restraints excluded: chain c residue 82 VAL Chi-restraints excluded: chain c residue 95 LEU Chi-restraints excluded: chain c residue 154 ILE Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain j residue 9 LEU Chi-restraints excluded: chain j residue 74 VAL Chi-restraints excluded: chain j residue 98 LYS Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 166 LYS Chi-restraints excluded: chain j residue 190 HIS Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 63 THR Chi-restraints excluded: chain d residue 69 LEU Chi-restraints excluded: chain d residue 177 GLN Chi-restraints excluded: chain d residue 179 ASP Chi-restraints excluded: chain d residue 183 ASP Chi-restraints excluded: chain n residue 71 VAL Chi-restraints excluded: chain n residue 126 VAL Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 67 ILE Chi-restraints excluded: chain m residue 185 ASN Chi-restraints excluded: chain m residue 197 GLU Chi-restraints excluded: chain l residue 6 TYR Chi-restraints excluded: chain l residue 36 VAL Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 88 LEU Chi-restraints excluded: chain l residue 123 TYR Chi-restraints excluded: chain l residue 156 LEU Chi-restraints excluded: chain l residue 203 ASP Chi-restraints excluded: chain l residue 211 LEU Chi-restraints excluded: chain l residue 234 ILE Chi-restraints excluded: chain k residue 9 ASP Chi-restraints excluded: chain k residue 28 VAL Chi-restraints excluded: chain k residue 40 ILE Chi-restraints excluded: chain k residue 42 CYS Chi-restraints excluded: chain k residue 53 LEU Chi-restraints excluded: chain k residue 54 ILE Chi-restraints excluded: chain k residue 55 THR Chi-restraints excluded: chain k residue 67 ILE Chi-restraints excluded: chain k residue 105 THR Chi-restraints excluded: chain k residue 114 ASP Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 128 SER Chi-restraints excluded: chain k residue 206 ASP Chi-restraints excluded: chain H residue 102 CYS Chi-restraints excluded: chain H residue 192 ASP Chi-restraints excluded: chain H residue 235 PHE Chi-restraints excluded: chain H residue 240 ILE Chi-restraints excluded: chain H residue 256 LYS Chi-restraints excluded: chain H residue 258 LEU Chi-restraints excluded: chain H residue 306 ILE Chi-restraints excluded: chain H residue 311 ILE Chi-restraints excluded: chain H residue 362 ASP Chi-restraints excluded: chain H residue 407 ILE Chi-restraints excluded: chain H residue 415 THR Chi-restraints excluded: chain H residue 423 CYS Chi-restraints excluded: chain H residue 428 MET Chi-restraints excluded: chain H residue 448 ASP Chi-restraints excluded: chain H residue 463 TYR Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 136 VAL Chi-restraints excluded: chain I residue 151 HIS Chi-restraints excluded: chain I residue 169 SER Chi-restraints excluded: chain I residue 291 ARG Chi-restraints excluded: chain I residue 310 LEU Chi-restraints excluded: chain I residue 324 VAL Chi-restraints excluded: chain I residue 392 ILE Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 106 ASP Chi-restraints excluded: chain J residue 121 MET Chi-restraints excluded: chain J residue 126 LEU Chi-restraints excluded: chain J residue 128 ASN Chi-restraints excluded: chain J residue 207 ASP Chi-restraints excluded: chain J residue 213 VAL Chi-restraints excluded: chain J residue 218 LEU Chi-restraints excluded: chain J residue 230 VAL Chi-restraints excluded: chain J residue 250 ILE Chi-restraints excluded: chain J residue 275 LEU Chi-restraints excluded: chain J residue 300 LEU Chi-restraints excluded: chain J residue 311 ASP Chi-restraints excluded: chain J residue 359 LYS Chi-restraints excluded: chain J residue 378 THR Chi-restraints excluded: chain K residue 62 THR Chi-restraints excluded: chain K residue 86 VAL Chi-restraints excluded: chain K residue 120 VAL Chi-restraints excluded: chain K residue 142 HIS Chi-restraints excluded: chain K residue 161 MET Chi-restraints excluded: chain K residue 184 ILE Chi-restraints excluded: chain K residue 226 VAL Chi-restraints excluded: chain K residue 260 LEU Chi-restraints excluded: chain K residue 299 LEU Chi-restraints excluded: chain K residue 307 ASP Chi-restraints excluded: chain K residue 324 LEU Chi-restraints excluded: chain K residue 340 PHE Chi-restraints excluded: chain K residue 358 SER Chi-restraints excluded: chain K residue 371 LEU Chi-restraints excluded: chain K residue 373 ILE Chi-restraints excluded: chain K residue 395 VAL Chi-restraints excluded: chain L residue 95 ILE Chi-restraints excluded: chain L residue 108 VAL Chi-restraints excluded: chain L residue 129 VAL Chi-restraints excluded: chain L residue 150 ILE Chi-restraints excluded: chain L residue 167 VAL Chi-restraints excluded: chain L residue 193 LEU Chi-restraints excluded: chain L residue 231 LEU Chi-restraints excluded: chain L residue 249 SER Chi-restraints excluded: chain L residue 296 SER Chi-restraints excluded: chain L residue 321 THR Chi-restraints excluded: chain L residue 327 THR Chi-restraints excluded: chain L residue 361 PHE Chi-restraints excluded: chain L residue 375 ASP Chi-restraints excluded: chain L residue 437 LEU Chi-restraints excluded: chain M residue 77 TYR Chi-restraints excluded: chain M residue 78 LEU Chi-restraints excluded: chain M residue 119 VAL Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 187 ASP Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 242 THR Chi-restraints excluded: chain M residue 283 LEU Chi-restraints excluded: chain M residue 307 GLU Chi-restraints excluded: chain M residue 318 ASP Chi-restraints excluded: chain M residue 331 ASP Chi-restraints excluded: chain M residue 332 VAL Chi-restraints excluded: chain M residue 333 LEU Chi-restraints excluded: chain M residue 401 ILE Chi-restraints excluded: chain N residue 80 LYS Chi-restraints excluded: chain N residue 200 SER Chi-restraints excluded: chain N residue 250 ASP Chi-restraints excluded: chain N residue 298 TYR Chi-restraints excluded: chain N residue 389 TYR Chi-restraints excluded: chain N residue 534 ASP Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain N residue 573 HIS Chi-restraints excluded: chain N residue 608 LEU Chi-restraints excluded: chain N residue 613 HIS Chi-restraints excluded: chain N residue 650 ASP Chi-restraints excluded: chain N residue 657 MET Chi-restraints excluded: chain N residue 668 THR Chi-restraints excluded: chain N residue 680 LYS Chi-restraints excluded: chain N residue 725 LEU Chi-restraints excluded: chain N residue 869 ASP Chi-restraints excluded: chain N residue 902 VAL Chi-restraints excluded: chain O residue 31 LYS Chi-restraints excluded: chain O residue 66 VAL Chi-restraints excluded: chain O residue 110 ASP Chi-restraints excluded: chain O residue 128 LEU Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 167 ILE Chi-restraints excluded: chain O residue 253 GLN Chi-restraints excluded: chain O residue 255 LEU Chi-restraints excluded: chain O residue 264 ASP Chi-restraints excluded: chain O residue 282 GLN Chi-restraints excluded: chain O residue 347 LEU Chi-restraints excluded: chain P residue 25 ASP Chi-restraints excluded: chain P residue 62 ILE Chi-restraints excluded: chain P residue 79 LEU Chi-restraints excluded: chain P residue 132 VAL Chi-restraints excluded: chain P residue 193 TYR Chi-restraints excluded: chain P residue 198 VAL Chi-restraints excluded: chain P residue 209 LYS Chi-restraints excluded: chain P residue 221 TYR Chi-restraints excluded: chain P residue 250 ILE Chi-restraints excluded: chain P residue 305 THR Chi-restraints excluded: chain P residue 356 TYR Chi-restraints excluded: chain P residue 357 TYR Chi-restraints excluded: chain P residue 424 GLU Chi-restraints excluded: chain Q residue 20 TYR Chi-restraints excluded: chain Q residue 74 LEU Chi-restraints excluded: chain Q residue 81 SER Chi-restraints excluded: chain Q residue 110 SER Chi-restraints excluded: chain Q residue 123 GLU Chi-restraints excluded: chain Q residue 162 LEU Chi-restraints excluded: chain Q residue 177 VAL Chi-restraints excluded: chain Q residue 186 HIS Chi-restraints excluded: chain Q residue 208 ILE Chi-restraints excluded: chain Q residue 219 ASP Chi-restraints excluded: chain Q residue 255 TYR Chi-restraints excluded: chain Q residue 330 LEU Chi-restraints excluded: chain R residue 51 LEU Chi-restraints excluded: chain R residue 164 THR Chi-restraints excluded: chain R residue 196 SER Chi-restraints excluded: chain R residue 260 THR Chi-restraints excluded: chain R residue 267 LYS Chi-restraints excluded: chain R residue 293 THR Chi-restraints excluded: chain R residue 349 SER Chi-restraints excluded: chain R residue 359 VAL Chi-restraints excluded: chain R residue 388 VAL Chi-restraints excluded: chain S residue 38 LEU Chi-restraints excluded: chain S residue 49 ASP Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain S residue 138 MET Chi-restraints excluded: chain S residue 144 LEU Chi-restraints excluded: chain S residue 158 PHE Chi-restraints excluded: chain S residue 187 ILE Chi-restraints excluded: chain S residue 201 ILE Chi-restraints excluded: chain S residue 279 ILE Chi-restraints excluded: chain S residue 282 ILE Chi-restraints excluded: chain S residue 334 HIS Chi-restraints excluded: chain S residue 338 MET Chi-restraints excluded: chain S residue 374 ASP Chi-restraints excluded: chain S residue 412 ASN Chi-restraints excluded: chain S residue 420 GLU Chi-restraints excluded: chain S residue 421 TYR Chi-restraints excluded: chain T residue 90 PHE Chi-restraints excluded: chain T residue 116 GLN Chi-restraints excluded: chain T residue 143 SER Chi-restraints excluded: chain T residue 198 ASP Chi-restraints excluded: chain T residue 200 LEU Chi-restraints excluded: chain T residue 202 LEU Chi-restraints excluded: chain T residue 237 ASN Chi-restraints excluded: chain U residue 13 LEU Chi-restraints excluded: chain U residue 43 SER Chi-restraints excluded: chain U residue 49 THR Chi-restraints excluded: chain U residue 50 ASN Chi-restraints excluded: chain U residue 68 LEU Chi-restraints excluded: chain U residue 72 TYR Chi-restraints excluded: chain U residue 103 ASP Chi-restraints excluded: chain U residue 273 LEU Chi-restraints excluded: chain U residue 274 MET Chi-restraints excluded: chain U residue 294 ASN Chi-restraints excluded: chain V residue 53 MET Chi-restraints excluded: chain V residue 114 PHE Chi-restraints excluded: chain V residue 137 VAL Chi-restraints excluded: chain V residue 153 ILE Chi-restraints excluded: chain V residue 184 ASN Chi-restraints excluded: chain V residue 214 MET Chi-restraints excluded: chain V residue 245 VAL Chi-restraints excluded: chain V residue 279 HIS Chi-restraints excluded: chain W residue 1 MET Chi-restraints excluded: chain W residue 52 ILE Chi-restraints excluded: chain W residue 114 VAL Chi-restraints excluded: chain W residue 126 ILE Chi-restraints excluded: chain W residue 190 ILE Chi-restraints excluded: chain Y residue 82 ASP Chi-restraints excluded: chain Z residue 170 GLU Chi-restraints excluded: chain Z residue 249 MET Chi-restraints excluded: chain Z residue 298 PHE Chi-restraints excluded: chain Z residue 362 LEU Chi-restraints excluded: chain Z residue 530 LEU Chi-restraints excluded: chain Z residue 562 TRP Chi-restraints excluded: chain Z residue 620 LEU Chi-restraints excluded: chain Z residue 790 MET Chi-restraints excluded: chain Z residue 861 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 1244 optimal weight: 40.0000 chunk 145 optimal weight: 0.8980 chunk 735 optimal weight: 0.9990 chunk 942 optimal weight: 0.1980 chunk 730 optimal weight: 0.1980 chunk 1086 optimal weight: 6.9990 chunk 720 optimal weight: 0.7980 chunk 1285 optimal weight: 8.9990 chunk 804 optimal weight: 0.9990 chunk 783 optimal weight: 0.3980 chunk 593 optimal weight: 3.9990 overall best weight: 0.4980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 88 GLN ** 2 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 110 GLN 2 120 GLN ** 2 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 72 ASN ** 5 263 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 37 GLN ** e 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 15 HIS A 27 GLN ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 176 GLN ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D -5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 108 ASN E 168 ASN F 31 GLN F 90 GLN ** F 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 37 GLN ** d 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 152 ASN ** k 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 237 GLN ** H 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 182 ASN ** I 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 274 ASN ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 123 HIS ** J 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 328 ASN L 393 ASN ** N 613 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 253 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 210 ASN P 277 GLN ** P 413 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 16 ASN R 23 ASN R 42 GLN R 340 GLN ** R 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 26 GLN ** U 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 131 GLN ** V 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 42 ASN ** W 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 38 ASN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7768 moved from start: 0.8174 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.079 107992 Z= 0.179 Angle : 0.646 15.890 145902 Z= 0.324 Chirality : 0.044 0.307 16585 Planarity : 0.004 0.070 18788 Dihedral : 4.564 34.978 14622 Min Nonbonded Distance : 1.995 Molprobity Statistics. All-atom Clashscore : 16.57 Ramachandran Plot: Outliers : 0.16 % Allowed : 3.84 % Favored : 96.00 % Rotamer: Outliers : 3.03 % Allowed : 20.62 % Favored : 76.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.95 (0.07), residues: 13383 helix: -0.14 (0.07), residues: 5698 sheet: -0.61 (0.11), residues: 2005 loop : -1.02 (0.08), residues: 5680 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP O 352 HIS 0.029 0.001 HIS 1 57 PHE 0.043 0.002 PHE Q 116 TYR 0.037 0.002 TYR S 421 ARG 0.014 0.001 ARG m 86 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2076 residues out of total 11630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 352 poor density : 1724 time to evaluate : 9.101 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: 1 76 ASP cc_start: 0.7408 (p0) cc_final: 0.6868 (p0) REVERT: 1 80 TYR cc_start: 0.8831 (t80) cc_final: 0.8508 (t80) REVERT: 1 208 TYR cc_start: 0.8938 (m-80) cc_final: 0.8480 (m-80) REVERT: 2 110 GLN cc_start: 0.9024 (tp-100) cc_final: 0.8637 (tp40) REVERT: 3 65 GLU cc_start: 0.8637 (mp0) cc_final: 0.8189 (mp0) REVERT: 3 66 MET cc_start: 0.8739 (tmm) cc_final: 0.8372 (tpp) REVERT: 3 168 SER cc_start: 0.8500 (p) cc_final: 0.8239 (p) REVERT: 3 202 MET cc_start: 0.8615 (ppp) cc_final: 0.7947 (ptt) REVERT: 4 46 PHE cc_start: 0.8625 (p90) cc_final: 0.8084 (p90) REVERT: 4 107 TYR cc_start: 0.7330 (OUTLIER) cc_final: 0.7106 (t80) REVERT: 4 120 ASP cc_start: 0.8914 (p0) cc_final: 0.8419 (p0) REVERT: 5 128 GLN cc_start: 0.9148 (mm-40) cc_final: 0.8630 (tt0) REVERT: 5 131 GLU cc_start: 0.8425 (mp0) cc_final: 0.8136 (mp0) REVERT: 5 144 ARG cc_start: 0.8627 (mtm110) cc_final: 0.7772 (mtm-85) REVERT: 5 183 GLU cc_start: 0.8185 (mp0) cc_final: 0.7886 (mp0) REVERT: 5 195 THR cc_start: 0.9000 (OUTLIER) cc_final: 0.8739 (p) REVERT: 5 237 LEU cc_start: 0.9658 (OUTLIER) cc_final: 0.9277 (tt) REVERT: 5 277 GLU cc_start: 0.8349 (tp30) cc_final: 0.8061 (tp30) REVERT: 6 30 THR cc_start: 0.8760 (m) cc_final: 0.8440 (m) REVERT: 6 38 ASP cc_start: 0.8326 (p0) cc_final: 0.7999 (p0) REVERT: 6 59 GLU cc_start: 0.8067 (tp30) cc_final: 0.7624 (tm-30) REVERT: 7 70 ASN cc_start: 0.8034 (t0) cc_final: 0.7783 (t0) REVERT: 7 89 ASP cc_start: 0.8438 (t0) cc_final: 0.8078 (t0) REVERT: 7 183 MET cc_start: 0.6512 (mtm) cc_final: 0.6264 (mtm) REVERT: 7 221 ASP cc_start: 0.8632 (t0) cc_final: 0.8133 (m-30) REVERT: b 44 TYR cc_start: 0.4838 (m-80) cc_final: 0.3929 (m-80) REVERT: b 80 TYR cc_start: 0.9102 (t80) cc_final: 0.8661 (t80) REVERT: b 108 ASN cc_start: 0.8629 (m-40) cc_final: 0.7904 (m-40) REVERT: b 121 TYR cc_start: 0.8685 (t80) cc_final: 0.8086 (t80) REVERT: b 183 LYS cc_start: 0.9057 (ttpp) cc_final: 0.8525 (tptt) REVERT: i 110 GLN cc_start: 0.8797 (mt0) cc_final: 0.8582 (tp40) REVERT: i 203 ASP cc_start: 0.8231 (m-30) cc_final: 0.7678 (m-30) REVERT: i 218 ASN cc_start: 0.8352 (m-40) cc_final: 0.8048 (m-40) REVERT: h 137 ILE cc_start: 0.9047 (mt) cc_final: 0.8813 (mm) REVERT: h 154 TYR cc_start: 0.8509 (t80) cc_final: 0.7847 (t80) REVERT: g 46 PHE cc_start: 0.8787 (p90) cc_final: 0.8498 (p90) REVERT: g 56 PHE cc_start: 0.8750 (t80) cc_final: 0.8234 (t80) REVERT: g 86 GLN cc_start: 0.9307 (tm-30) cc_final: 0.8967 (tm-30) REVERT: f 120 MET cc_start: 0.7776 (mtm) cc_final: 0.7394 (mpp) REVERT: f 172 MET cc_start: 0.7771 (OUTLIER) cc_final: 0.7429 (ptm) REVERT: e 26 ASP cc_start: 0.8339 (t0) cc_final: 0.8138 (t0) REVERT: a 94 GLN cc_start: 0.8519 (OUTLIER) cc_final: 0.7124 (mp10) REVERT: a 208 GLU cc_start: 0.7496 (tp30) cc_final: 0.7057 (tp30) REVERT: B 78 MET cc_start: 0.1130 (ptm) cc_final: 0.0845 (ptp) REVERT: B 149 GLN cc_start: 0.8544 (tm-30) cc_final: 0.7961 (tm-30) REVERT: C 58 GLU cc_start: 0.8464 (tp30) cc_final: 0.7973 (tm-30) REVERT: C 192 LEU cc_start: 0.9285 (OUTLIER) cc_final: 0.8886 (tt) REVERT: F 23 GLU cc_start: 0.8073 (OUTLIER) cc_final: 0.7625 (mp0) REVERT: F 65 LYS cc_start: 0.8958 (OUTLIER) cc_final: 0.8668 (tttm) REVERT: F 155 GLU cc_start: 0.7910 (pm20) cc_final: 0.6612 (pm20) REVERT: F 189 LEU cc_start: 0.8352 (mt) cc_final: 0.8039 (mt) REVERT: G 78 TYR cc_start: 0.8222 (p90) cc_final: 0.7875 (p90) REVERT: G 94 GLU cc_start: 0.8579 (tt0) cc_final: 0.8190 (tm-30) REVERT: G 191 GLU cc_start: 0.8363 (tp30) cc_final: 0.7804 (tp30) REVERT: c 106 TYR cc_start: 0.8744 (t80) cc_final: 0.8445 (t80) REVERT: c 121 MET cc_start: 0.8899 (mmm) cc_final: 0.8684 (mmm) REVERT: c 126 GLN cc_start: 0.9348 (tm-30) cc_final: 0.9028 (tm-30) REVERT: c 166 TYR cc_start: 0.8476 (m-80) cc_final: 0.8082 (m-10) REVERT: j 99 ARG cc_start: 0.8923 (tpp80) cc_final: 0.8625 (mmt90) REVERT: j 103 GLU cc_start: 0.7745 (tm-30) cc_final: 0.7463 (tm-30) REVERT: j 230 ASP cc_start: 0.6411 (t0) cc_final: 0.6052 (t0) REVERT: d 39 MET cc_start: 0.8261 (tpp) cc_final: 0.7951 (tmm) REVERT: d 104 GLU cc_start: 0.8192 (pt0) cc_final: 0.7978 (pt0) REVERT: n 46 CYS cc_start: 0.8954 (p) cc_final: 0.8647 (p) REVERT: n 92 GLU cc_start: 0.8020 (tp30) cc_final: 0.7741 (tp30) REVERT: m 72 ARG cc_start: 0.8887 (ptm-80) cc_final: 0.8642 (tpt-90) REVERT: m 78 MET cc_start: 0.6229 (ptt) cc_final: 0.5841 (ptt) REVERT: m 208 MET cc_start: 0.7758 (ttt) cc_final: 0.7314 (ttt) REVERT: l 234 ILE cc_start: 0.7985 (mm) cc_final: 0.7664 (mt) REVERT: k 68 GLN cc_start: 0.8477 (mp10) cc_final: 0.7919 (mp10) REVERT: H 145 TYR cc_start: 0.7937 (m-10) cc_final: 0.7487 (m-80) REVERT: H 184 GLU cc_start: 0.7324 (mp0) cc_final: 0.6583 (mp0) REVERT: H 216 ASP cc_start: 0.8556 (m-30) cc_final: 0.8082 (m-30) REVERT: H 256 LYS cc_start: 0.3387 (OUTLIER) cc_final: 0.2298 (pttm) REVERT: H 352 MET cc_start: 0.9066 (mmm) cc_final: 0.8516 (mpp) REVERT: H 449 LYS cc_start: 0.8949 (tptt) cc_final: 0.8613 (tttm) REVERT: I 78 ASN cc_start: 0.7156 (m-40) cc_final: 0.6922 (p0) REVERT: I 425 LYS cc_start: 0.8914 (mmmm) cc_final: 0.8698 (mmmm) REVERT: I 426 ASN cc_start: 0.7176 (m-40) cc_final: 0.6630 (p0) REVERT: J 59 LYS cc_start: 0.7668 (mmpt) cc_final: 0.7443 (mmmt) REVERT: J 60 ASP cc_start: 0.8975 (p0) cc_final: 0.8690 (p0) REVERT: J 110 SER cc_start: 0.7898 (m) cc_final: 0.7461 (t) REVERT: J 128 ASN cc_start: 0.4295 (OUTLIER) cc_final: 0.3905 (m-40) REVERT: J 294 THR cc_start: 0.8114 (OUTLIER) cc_final: 0.7888 (p) REVERT: J 305 LEU cc_start: 0.9048 (mt) cc_final: 0.8691 (pp) REVERT: J 367 MET cc_start: 0.7832 (tmm) cc_final: 0.7424 (tmm) REVERT: K 76 LYS cc_start: 0.9052 (mttt) cc_final: 0.8583 (ptmt) REVERT: K 260 LEU cc_start: 0.9053 (OUTLIER) cc_final: 0.8663 (mp) REVERT: K 292 VAL cc_start: 0.8654 (t) cc_final: 0.8452 (p) REVERT: K 296 LEU cc_start: 0.8151 (mt) cc_final: 0.7947 (mt) REVERT: K 298 GLU cc_start: 0.7772 (mm-30) cc_final: 0.7439 (mp0) REVERT: K 389 GLU cc_start: 0.8494 (tt0) cc_final: 0.8242 (tm-30) REVERT: L 96 LYS cc_start: 0.8944 (pttm) cc_final: 0.8544 (tptp) REVERT: L 168 TYR cc_start: 0.6582 (m-80) cc_final: 0.6331 (m-80) REVERT: L 192 GLU cc_start: 0.8870 (mp0) cc_final: 0.8645 (mp0) REVERT: L 302 GLN cc_start: 0.8598 (tp-100) cc_final: 0.7930 (tp40) REVERT: L 307 GLU cc_start: 0.8627 (tp30) cc_final: 0.8339 (tp30) REVERT: L 334 ASP cc_start: 0.8355 (t0) cc_final: 0.8136 (t0) REVERT: L 421 LYS cc_start: 0.8986 (tppp) cc_final: 0.8715 (tptp) REVERT: M 143 ASN cc_start: 0.9013 (t0) cc_final: 0.7987 (t0) REVERT: M 157 ASP cc_start: 0.8909 (t0) cc_final: 0.8340 (t0) REVERT: M 220 MET cc_start: 0.8308 (tpp) cc_final: 0.8025 (mmm) REVERT: M 265 ASP cc_start: 0.8461 (m-30) cc_final: 0.7633 (t0) REVERT: M 349 PHE cc_start: 0.7351 (m-80) cc_final: 0.7035 (m-80) REVERT: N 38 GLU cc_start: 0.8563 (tp30) cc_final: 0.8262 (tp30) REVERT: N 144 CYS cc_start: 0.6560 (m) cc_final: 0.6030 (p) REVERT: N 473 ASP cc_start: 0.6641 (OUTLIER) cc_final: 0.6402 (t0) REVERT: N 650 ASP cc_start: 0.7332 (m-30) cc_final: 0.6720 (p0) REVERT: N 866 TYR cc_start: 0.6018 (t80) cc_final: 0.5736 (t80) REVERT: O 155 LYS cc_start: 0.8267 (mttt) cc_final: 0.7953 (pttp) REVERT: O 160 LYS cc_start: 0.8079 (mttt) cc_final: 0.7787 (tptp) REVERT: O 352 TRP cc_start: 0.6612 (p-90) cc_final: 0.5660 (p-90) REVERT: O 387 ARG cc_start: 0.7947 (mtm-85) cc_final: 0.7669 (mpp80) REVERT: P 45 LYS cc_start: 0.2656 (mttt) cc_final: -0.0154 (tttm) REVERT: P 184 MET cc_start: 0.8046 (mmp) cc_final: 0.7805 (mmp) REVERT: P 193 TYR cc_start: 0.7620 (OUTLIER) cc_final: 0.7317 (p90) REVERT: P 206 LYS cc_start: 0.8403 (mtmm) cc_final: 0.7838 (mttp) REVERT: P 221 TYR cc_start: 0.6586 (OUTLIER) cc_final: 0.5155 (m-80) REVERT: P 357 TYR cc_start: 0.6820 (OUTLIER) cc_final: 0.6588 (m-10) REVERT: P 392 LYS cc_start: 0.9278 (mttt) cc_final: 0.9016 (mtpp) REVERT: P 403 GLU cc_start: 0.7081 (tm-30) cc_final: 0.6782 (tm-30) REVERT: Q 60 GLU cc_start: 0.8256 (mt-10) cc_final: 0.7737 (mt-10) REVERT: Q 68 MET cc_start: 0.1842 (ttp) cc_final: 0.0751 (tpt) REVERT: Q 195 LYS cc_start: 0.8958 (mttt) cc_final: 0.8135 (tptt) REVERT: Q 214 THR cc_start: 0.8814 (m) cc_final: 0.8509 (p) REVERT: R 57 GLU cc_start: 0.7589 (mm-30) cc_final: 0.6960 (mp0) REVERT: R 256 THR cc_start: 0.7953 (p) cc_final: 0.7506 (t) REVERT: R 267 LYS cc_start: 0.8729 (OUTLIER) cc_final: 0.8467 (ptpp) REVERT: R 329 PHE cc_start: 0.8612 (t80) cc_final: 0.8258 (t80) REVERT: R 367 ASP cc_start: 0.7871 (p0) cc_final: 0.7645 (p0) REVERT: S 51 ARG cc_start: 0.8352 (tmm-80) cc_final: 0.8117 (tmm-80) REVERT: S 54 TRP cc_start: 0.5720 (m-10) cc_final: 0.5490 (m-90) REVERT: S 228 GLU cc_start: 0.7657 (tt0) cc_final: 0.6846 (mm-30) REVERT: S 373 LYS cc_start: 0.8473 (mttt) cc_final: 0.8052 (pttp) REVERT: T 88 TYR cc_start: 0.6012 (m-10) cc_final: 0.4138 (m-80) REVERT: T 116 GLN cc_start: 0.7241 (mm110) cc_final: 0.6151 (tm-30) REVERT: T 125 GLU cc_start: 0.6827 (mm-30) cc_final: 0.5663 (pm20) REVERT: T 198 ASP cc_start: 0.8641 (OUTLIER) cc_final: 0.8335 (p0) REVERT: U 43 SER cc_start: 0.8380 (p) cc_final: 0.8110 (t) REVERT: U 198 LYS cc_start: 0.8990 (tttt) cc_final: 0.8626 (tppt) REVERT: U 272 GLU cc_start: 0.8783 (mm-30) cc_final: 0.7713 (tp30) REVERT: V 73 GLN cc_start: 0.7055 (mm-40) cc_final: 0.6458 (pm20) REVERT: V 103 MET cc_start: 0.8019 (ppp) cc_final: 0.7444 (ppp) REVERT: V 145 GLN cc_start: 0.7849 (mp10) cc_final: 0.7373 (mp10) REVERT: V 249 GLU cc_start: 0.8595 (mt-10) cc_final: 0.8299 (mt-10) REVERT: V 250 GLN cc_start: 0.9067 (mt0) cc_final: 0.8833 (mt0) REVERT: V 251 TYR cc_start: 0.8817 (m-80) cc_final: 0.8387 (m-80) REVERT: V 260 GLU cc_start: 0.8864 (mt-10) cc_final: 0.8121 (pp20) REVERT: V 261 LEU cc_start: 0.8301 (tt) cc_final: 0.7989 (tt) REVERT: V 290 ASN cc_start: 0.7657 (m-40) cc_final: 0.7304 (p0) REVERT: W 35 PHE cc_start: 0.7918 (m-80) cc_final: 0.7662 (m-80) REVERT: W 84 LYS cc_start: 0.8667 (mttt) cc_final: 0.8360 (mppt) REVERT: W 122 ARG cc_start: 0.7482 (ptp-110) cc_final: 0.6993 (mtt-85) REVERT: Z 575 MET cc_start: 0.6185 (tpt) cc_final: 0.5782 (ptt) outliers start: 352 outliers final: 237 residues processed: 1958 average time/residue: 0.8859 time to fit residues: 3003.2171 Evaluate side-chains 1794 residues out of total 11630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 255 poor density : 1539 time to evaluate : 8.911 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 29 ASP Chi-restraints excluded: chain 1 residue 32 ILE Chi-restraints excluded: chain 1 residue 174 ILE Chi-restraints excluded: chain 1 residue 191 VAL Chi-restraints excluded: chain 2 residue 57 ASP Chi-restraints excluded: chain 2 residue 201 ASN Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 3 residue 88 THR Chi-restraints excluded: chain 3 residue 130 ILE Chi-restraints excluded: chain 3 residue 137 ILE Chi-restraints excluded: chain 4 residue 68 SER Chi-restraints excluded: chain 4 residue 92 ILE Chi-restraints excluded: chain 4 residue 107 TYR Chi-restraints excluded: chain 4 residue 143 LEU Chi-restraints excluded: chain 4 residue 151 ASP Chi-restraints excluded: chain 5 residue 106 VAL Chi-restraints excluded: chain 5 residue 164 GLN Chi-restraints excluded: chain 5 residue 191 ASP Chi-restraints excluded: chain 5 residue 195 THR Chi-restraints excluded: chain 5 residue 209 THR Chi-restraints excluded: chain 5 residue 237 LEU Chi-restraints excluded: chain 5 residue 258 ASP Chi-restraints excluded: chain 5 residue 278 GLU Chi-restraints excluded: chain 6 residue 26 ASP Chi-restraints excluded: chain 6 residue 79 ASP Chi-restraints excluded: chain 6 residue 212 GLU Chi-restraints excluded: chain 6 residue 223 ILE Chi-restraints excluded: chain 7 residue 40 THR Chi-restraints excluded: chain 7 residue 155 ASN Chi-restraints excluded: chain 7 residue 187 LEU Chi-restraints excluded: chain 7 residue 192 VAL Chi-restraints excluded: chain 7 residue 202 THR Chi-restraints excluded: chain 7 residue 257 ASP Chi-restraints excluded: chain b residue 36 ASP Chi-restraints excluded: chain i residue 140 PHE Chi-restraints excluded: chain i residue 188 ILE Chi-restraints excluded: chain h residue 45 HIS Chi-restraints excluded: chain h residue 58 THR Chi-restraints excluded: chain h residue 192 LYS Chi-restraints excluded: chain g residue 2 ASP Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 11 ASP Chi-restraints excluded: chain g residue 22 THR Chi-restraints excluded: chain g residue 101 ASN Chi-restraints excluded: chain f residue 117 LEU Chi-restraints excluded: chain f residue 127 CYS Chi-restraints excluded: chain f residue 138 CYS Chi-restraints excluded: chain f residue 140 LEU Chi-restraints excluded: chain f residue 161 LEU Chi-restraints excluded: chain f residue 172 MET Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain e residue 41 VAL Chi-restraints excluded: chain e residue 107 SER Chi-restraints excluded: chain e residue 143 SER Chi-restraints excluded: chain e residue 200 ILE Chi-restraints excluded: chain a residue 55 ILE Chi-restraints excluded: chain a residue 58 ASP Chi-restraints excluded: chain a residue 60 LEU Chi-restraints excluded: chain a residue 75 LEU Chi-restraints excluded: chain a residue 94 GLN Chi-restraints excluded: chain a residue 132 VAL Chi-restraints excluded: chain a residue 217 LEU Chi-restraints excluded: chain a residue 263 THR Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 53 VAL Chi-restraints excluded: chain A residue 111 ASP Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 164 VAL Chi-restraints excluded: chain A residue 221 ASN Chi-restraints excluded: chain B residue 189 ILE Chi-restraints excluded: chain B residue 190 HIS Chi-restraints excluded: chain B residue 211 LEU Chi-restraints excluded: chain B residue 247 LEU Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 169 THR Chi-restraints excluded: chain C residue 192 LEU Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain D residue -197 VAL Chi-restraints excluded: chain D residue -124 VAL Chi-restraints excluded: chain D residue -109 VAL Chi-restraints excluded: chain E residue 13 SER Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 32 LYS Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 73 HIS Chi-restraints excluded: chain E residue 76 CYS Chi-restraints excluded: chain E residue 82 THR Chi-restraints excluded: chain E residue 89 ILE Chi-restraints excluded: chain E residue 185 ASN Chi-restraints excluded: chain E residue 234 GLU Chi-restraints excluded: chain E residue 241 LYS Chi-restraints excluded: chain F residue 23 GLU Chi-restraints excluded: chain F residue 34 VAL Chi-restraints excluded: chain F residue 65 LYS Chi-restraints excluded: chain F residue 154 THR Chi-restraints excluded: chain F residue 170 THR Chi-restraints excluded: chain F residue 187 ASP Chi-restraints excluded: chain F residue 190 ILE Chi-restraints excluded: chain F residue 203 ASP Chi-restraints excluded: chain F residue 218 LYS Chi-restraints excluded: chain G residue 18 ASP Chi-restraints excluded: chain G residue 35 THR Chi-restraints excluded: chain G residue 65 VAL Chi-restraints excluded: chain G residue 88 LEU Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 165 THR Chi-restraints excluded: chain G residue 179 LEU Chi-restraints excluded: chain G residue 193 VAL Chi-restraints excluded: chain G residue 241 ASP Chi-restraints excluded: chain c residue 18 ILE Chi-restraints excluded: chain c residue 37 GLN Chi-restraints excluded: chain c residue 82 VAL Chi-restraints excluded: chain c residue 95 LEU Chi-restraints excluded: chain c residue 154 ILE Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain j residue 9 LEU Chi-restraints excluded: chain j residue 74 VAL Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 63 THR Chi-restraints excluded: chain d residue 69 LEU Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 67 ILE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 70 MET Chi-restraints excluded: chain l residue 211 LEU Chi-restraints excluded: chain k residue 9 ASP Chi-restraints excluded: chain k residue 11 SER Chi-restraints excluded: chain k residue 42 CYS Chi-restraints excluded: chain k residue 53 LEU Chi-restraints excluded: chain k residue 114 ASP Chi-restraints excluded: chain k residue 128 SER Chi-restraints excluded: chain H residue 102 CYS Chi-restraints excluded: chain H residue 240 ILE Chi-restraints excluded: chain H residue 256 LYS Chi-restraints excluded: chain H residue 311 ILE Chi-restraints excluded: chain H residue 365 LEU Chi-restraints excluded: chain H residue 407 ILE Chi-restraints excluded: chain H residue 415 THR Chi-restraints excluded: chain H residue 448 ASP Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 136 VAL Chi-restraints excluded: chain I residue 141 LEU Chi-restraints excluded: chain I residue 170 VAL Chi-restraints excluded: chain I residue 324 VAL Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 121 MET Chi-restraints excluded: chain J residue 126 LEU Chi-restraints excluded: chain J residue 128 ASN Chi-restraints excluded: chain J residue 218 LEU Chi-restraints excluded: chain J residue 234 PHE Chi-restraints excluded: chain J residue 294 THR Chi-restraints excluded: chain J residue 359 LYS Chi-restraints excluded: chain J residue 378 THR Chi-restraints excluded: chain K residue 49 PHE Chi-restraints excluded: chain K residue 86 VAL Chi-restraints excluded: chain K residue 260 LEU Chi-restraints excluded: chain K residue 299 LEU Chi-restraints excluded: chain K residue 344 ARG Chi-restraints excluded: chain K residue 369 ASP Chi-restraints excluded: chain K residue 371 LEU Chi-restraints excluded: chain L residue 95 ILE Chi-restraints excluded: chain L residue 108 VAL Chi-restraints excluded: chain L residue 167 VAL Chi-restraints excluded: chain L residue 193 LEU Chi-restraints excluded: chain L residue 321 THR Chi-restraints excluded: chain L residue 327 THR Chi-restraints excluded: chain L residue 361 PHE Chi-restraints excluded: chain L residue 393 ASN Chi-restraints excluded: chain L residue 437 LEU Chi-restraints excluded: chain M residue 77 TYR Chi-restraints excluded: chain M residue 119 VAL Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 318 ASP Chi-restraints excluded: chain M residue 331 ASP Chi-restraints excluded: chain M residue 332 VAL Chi-restraints excluded: chain M residue 401 ILE Chi-restraints excluded: chain N residue 80 LYS Chi-restraints excluded: chain N residue 298 TYR Chi-restraints excluded: chain N residue 389 TYR Chi-restraints excluded: chain N residue 473 ASP Chi-restraints excluded: chain N residue 534 ASP Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain N residue 573 HIS Chi-restraints excluded: chain N residue 608 LEU Chi-restraints excluded: chain N residue 668 THR Chi-restraints excluded: chain N residue 680 LYS Chi-restraints excluded: chain N residue 902 VAL Chi-restraints excluded: chain O residue 31 LYS Chi-restraints excluded: chain O residue 110 ASP Chi-restraints excluded: chain O residue 128 LEU Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 167 ILE Chi-restraints excluded: chain O residue 255 LEU Chi-restraints excluded: chain O residue 264 ASP Chi-restraints excluded: chain O residue 347 LEU Chi-restraints excluded: chain O residue 380 LEU Chi-restraints excluded: chain P residue 25 ASP Chi-restraints excluded: chain P residue 79 LEU Chi-restraints excluded: chain P residue 121 THR Chi-restraints excluded: chain P residue 193 TYR Chi-restraints excluded: chain P residue 221 TYR Chi-restraints excluded: chain P residue 250 ILE Chi-restraints excluded: chain P residue 357 TYR Chi-restraints excluded: chain Q residue 74 LEU Chi-restraints excluded: chain Q residue 177 VAL Chi-restraints excluded: chain Q residue 186 HIS Chi-restraints excluded: chain Q residue 212 THR Chi-restraints excluded: chain Q residue 330 LEU Chi-restraints excluded: chain Q residue 410 ASP Chi-restraints excluded: chain R residue 23 ASN Chi-restraints excluded: chain R residue 51 LEU Chi-restraints excluded: chain R residue 69 GLU Chi-restraints excluded: chain R residue 164 THR Chi-restraints excluded: chain R residue 196 SER Chi-restraints excluded: chain R residue 260 THR Chi-restraints excluded: chain R residue 267 LYS Chi-restraints excluded: chain R residue 268 SER Chi-restraints excluded: chain R residue 349 SER Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain S residue 76 PHE Chi-restraints excluded: chain S residue 138 MET Chi-restraints excluded: chain S residue 282 ILE Chi-restraints excluded: chain S residue 421 TYR Chi-restraints excluded: chain T residue 90 PHE Chi-restraints excluded: chain T residue 96 LEU Chi-restraints excluded: chain T residue 143 SER Chi-restraints excluded: chain T residue 198 ASP Chi-restraints excluded: chain T residue 200 LEU Chi-restraints excluded: chain T residue 202 LEU Chi-restraints excluded: chain T residue 237 ASN Chi-restraints excluded: chain U residue 13 LEU Chi-restraints excluded: chain U residue 49 THR Chi-restraints excluded: chain U residue 68 LEU Chi-restraints excluded: chain U residue 72 TYR Chi-restraints excluded: chain U residue 103 ASP Chi-restraints excluded: chain U residue 273 LEU Chi-restraints excluded: chain V residue 114 PHE Chi-restraints excluded: chain V residue 153 ILE Chi-restraints excluded: chain V residue 184 ASN Chi-restraints excluded: chain V residue 213 LEU Chi-restraints excluded: chain V residue 245 VAL Chi-restraints excluded: chain W residue 108 GLN Chi-restraints excluded: chain W residue 114 VAL Chi-restraints excluded: chain W residue 126 ILE Chi-restraints excluded: chain Y residue 82 ASP Chi-restraints excluded: chain Z residue 170 GLU Chi-restraints excluded: chain Z residue 249 MET Chi-restraints excluded: chain Z residue 362 LEU Chi-restraints excluded: chain Z residue 562 TRP Chi-restraints excluded: chain Z residue 620 LEU Chi-restraints excluded: chain Z residue 861 THR Chi-restraints excluded: chain Z residue 976 HIS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 795 optimal weight: 2.9990 chunk 513 optimal weight: 6.9990 chunk 767 optimal weight: 8.9990 chunk 387 optimal weight: 0.0030 chunk 252 optimal weight: 0.0170 chunk 249 optimal weight: 0.8980 chunk 817 optimal weight: 7.9990 chunk 875 optimal weight: 10.0000 chunk 635 optimal weight: 6.9990 chunk 119 optimal weight: 6.9990 chunk 1010 optimal weight: 7.9990 overall best weight: 2.1832 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 2 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 120 GLN ** 3 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 72 ASN ** 6 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 229 GLN ** h 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 176 GLN ** B 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 96 GLN ** D -5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 31 GLN ** F 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 90 GLN ** F 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 37 GLN ** d 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 152 ASN ** k 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 348 ASN I 274 ASN ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 393 ASN J 394 GLN ** K 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 393 ASN ** N 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 613 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 253 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 195 GLN ** P 413 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 16 ASN R 23 ASN ** R 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 122 ASN ** S 206 GLN ** 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 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 298 ASN ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 38 ASN Z 810 ASN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7825 moved from start: 0.8426 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.094 107992 Z= 0.266 Angle : 0.669 16.507 145902 Z= 0.339 Chirality : 0.045 0.263 16585 Planarity : 0.004 0.058 18788 Dihedral : 4.612 33.566 14622 Min Nonbonded Distance : 2.038 Molprobity Statistics. All-atom Clashscore : 19.46 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.92 % Favored : 94.92 % Rotamer: Outliers : 3.21 % Allowed : 21.03 % Favored : 75.76 % 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: 13383 helix: -0.06 (0.07), residues: 5686 sheet: -0.57 (0.11), residues: 1997 loop : -1.02 (0.08), residues: 5700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.058 0.002 TRP i 71 HIS 0.009 0.001 HIS m 73 PHE 0.045 0.002 PHE Q 116 TYR 0.034 0.002 TYR R 417 ARG 0.014 0.001 ARG m 53 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1900 residues out of total 11630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 373 poor density : 1527 time to evaluate : 8.989 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: 1 32 ILE cc_start: 0.9392 (mt) cc_final: 0.9141 (mt) REVERT: 1 76 ASP cc_start: 0.7373 (p0) cc_final: 0.6832 (p0) REVERT: 1 80 TYR cc_start: 0.8854 (t80) cc_final: 0.8558 (t80) REVERT: 1 203 GLU cc_start: 0.8836 (tm-30) cc_final: 0.8212 (tm-30) REVERT: 2 110 GLN cc_start: 0.9072 (tp-100) cc_final: 0.8702 (tp40) REVERT: 2 227 GLU cc_start: 0.7995 (tp30) cc_final: 0.7289 (tp30) REVERT: 3 65 GLU cc_start: 0.8598 (mp0) cc_final: 0.8214 (mp0) REVERT: 3 66 MET cc_start: 0.8750 (tmm) cc_final: 0.8368 (tpp) REVERT: 3 168 SER cc_start: 0.8415 (p) cc_final: 0.8194 (p) REVERT: 3 202 MET cc_start: 0.8658 (ppp) cc_final: 0.8426 (ptm) REVERT: 4 46 PHE cc_start: 0.8721 (p90) cc_final: 0.8158 (p90) REVERT: 4 72 ASP cc_start: 0.7650 (t0) cc_final: 0.7261 (t0) REVERT: 5 128 GLN cc_start: 0.9237 (mm-40) cc_final: 0.8660 (tt0) REVERT: 5 131 GLU cc_start: 0.8509 (mp0) cc_final: 0.8183 (mp0) REVERT: 5 179 TYR cc_start: 0.7557 (t80) cc_final: 0.7308 (t80) REVERT: 5 183 GLU cc_start: 0.8208 (mp0) cc_final: 0.7897 (mp0) REVERT: 5 195 THR cc_start: 0.9017 (OUTLIER) cc_final: 0.8692 (p) REVERT: 5 237 LEU cc_start: 0.9689 (OUTLIER) cc_final: 0.9307 (tt) REVERT: 6 59 GLU cc_start: 0.8100 (tp30) cc_final: 0.7595 (tm-30) REVERT: 7 89 ASP cc_start: 0.8428 (t0) cc_final: 0.8094 (t0) REVERT: b 55 ARG cc_start: 0.7963 (ttp80) cc_final: 0.7595 (ttp80) REVERT: b 80 TYR cc_start: 0.9131 (t80) cc_final: 0.8615 (t80) REVERT: b 108 ASN cc_start: 0.8760 (m-40) cc_final: 0.8164 (m110) REVERT: i 217 ARG cc_start: 0.7697 (tpt170) cc_final: 0.7459 (tpt170) REVERT: i 218 ASN cc_start: 0.8334 (m-40) cc_final: 0.7964 (m-40) REVERT: h 137 ILE cc_start: 0.9096 (mt) cc_final: 0.8807 (mm) REVERT: h 154 TYR cc_start: 0.8601 (t80) cc_final: 0.8204 (t80) REVERT: g 34 LYS cc_start: 0.9154 (OUTLIER) cc_final: 0.8860 (ptpp) REVERT: g 46 PHE cc_start: 0.8773 (p90) cc_final: 0.8560 (p90) REVERT: g 86 GLN cc_start: 0.9368 (tm-30) cc_final: 0.9140 (tm-30) REVERT: f 120 MET cc_start: 0.7738 (mtm) cc_final: 0.7357 (mpp) REVERT: a 94 GLN cc_start: 0.8561 (OUTLIER) cc_final: 0.7090 (mp10) REVERT: B 78 MET cc_start: 0.1529 (ptm) cc_final: 0.1083 (ptp) REVERT: B 103 GLU cc_start: 0.7812 (tp30) cc_final: 0.7548 (tp30) REVERT: B 149 GLN cc_start: 0.8576 (tm-30) cc_final: 0.8024 (tm-30) REVERT: B 237 LYS cc_start: 0.8426 (OUTLIER) cc_final: 0.7866 (mmmm) REVERT: E 20 ARG cc_start: 0.4558 (mtt180) cc_final: 0.4340 (mtt180) REVERT: F 23 GLU cc_start: 0.8215 (OUTLIER) cc_final: 0.7719 (mp0) REVERT: F 65 LYS cc_start: 0.9135 (OUTLIER) cc_final: 0.8810 (tttm) REVERT: F 155 GLU cc_start: 0.8007 (pm20) cc_final: 0.6573 (pm20) REVERT: F 189 LEU cc_start: 0.8420 (mt) cc_final: 0.8087 (mp) REVERT: F 234 ILE cc_start: 0.6823 (mt) cc_final: 0.6477 (mt) REVERT: G 62 GLN cc_start: 0.7978 (OUTLIER) cc_final: 0.7651 (mt0) REVERT: G 94 GLU cc_start: 0.8608 (tt0) cc_final: 0.8324 (tm-30) REVERT: G 191 GLU cc_start: 0.8515 (tp30) cc_final: 0.7912 (tp30) REVERT: c 121 MET cc_start: 0.8878 (mmm) cc_final: 0.8620 (mmm) REVERT: c 126 GLN cc_start: 0.9323 (tm-30) cc_final: 0.8963 (tm-30) REVERT: c 166 TYR cc_start: 0.8608 (m-80) cc_final: 0.8320 (m-10) REVERT: j 99 ARG cc_start: 0.9016 (tpp80) cc_final: 0.8678 (mmt90) REVERT: n 46 CYS cc_start: 0.8962 (p) cc_final: 0.8688 (p) REVERT: n 92 GLU cc_start: 0.8109 (tp30) cc_final: 0.7795 (tp30) REVERT: m 72 ARG cc_start: 0.8868 (ptm-80) cc_final: 0.8628 (tpt-90) REVERT: m 122 ARG cc_start: 0.8022 (mmm-85) cc_final: 0.7788 (mmm-85) REVERT: m 208 MET cc_start: 0.7826 (ttt) cc_final: 0.7343 (ttt) REVERT: k 68 GLN cc_start: 0.8511 (mp10) cc_final: 0.7992 (mp10) REVERT: H 145 TYR cc_start: 0.7907 (m-10) cc_final: 0.7676 (m-80) REVERT: H 216 ASP cc_start: 0.8594 (m-30) cc_final: 0.8075 (m-30) REVERT: H 256 LYS cc_start: 0.3714 (OUTLIER) cc_final: 0.2592 (pttm) REVERT: H 352 MET cc_start: 0.9070 (mmm) cc_final: 0.8599 (mpp) REVERT: H 449 LYS cc_start: 0.8904 (tptt) cc_final: 0.8591 (tttm) REVERT: H 454 TYR cc_start: 0.7787 (m-10) cc_final: 0.7559 (m-10) REVERT: I 78 ASN cc_start: 0.7073 (m-40) cc_final: 0.6819 (p0) REVERT: I 199 GLU cc_start: 0.8917 (tt0) cc_final: 0.8271 (pp20) REVERT: I 299 GLU cc_start: 0.6935 (pm20) cc_final: 0.6701 (pm20) REVERT: I 310 LEU cc_start: 0.8539 (OUTLIER) cc_final: 0.8183 (mt) REVERT: I 314 ASP cc_start: 0.4695 (t0) cc_final: 0.4080 (t0) REVERT: I 426 ASN cc_start: 0.7173 (m-40) cc_final: 0.6600 (p0) REVERT: J 110 SER cc_start: 0.7984 (m) cc_final: 0.7487 (t) REVERT: J 128 ASN cc_start: 0.3976 (OUTLIER) cc_final: 0.3619 (m-40) REVERT: J 305 LEU cc_start: 0.9084 (mt) cc_final: 0.8769 (pp) REVERT: J 334 LYS cc_start: 0.8519 (tptt) cc_final: 0.8132 (mmtt) REVERT: J 367 MET cc_start: 0.7784 (tmm) cc_final: 0.7454 (tmm) REVERT: K 76 LYS cc_start: 0.9108 (mttt) cc_final: 0.8622 (ptmt) REVERT: K 260 LEU cc_start: 0.9165 (OUTLIER) cc_final: 0.8772 (mp) REVERT: K 292 VAL cc_start: 0.8521 (t) cc_final: 0.8265 (t) REVERT: K 298 GLU cc_start: 0.7812 (mm-30) cc_final: 0.7468 (mp0) REVERT: K 389 GLU cc_start: 0.8557 (tt0) cc_final: 0.8281 (tm-30) REVERT: L 307 GLU cc_start: 0.8536 (tp30) cc_final: 0.8321 (tp30) REVERT: M 124 ARG cc_start: 0.8745 (ptp-170) cc_final: 0.7964 (ptm160) REVERT: M 143 ASN cc_start: 0.9026 (t0) cc_final: 0.7999 (t0) REVERT: M 157 ASP cc_start: 0.8675 (t0) cc_final: 0.8176 (t70) REVERT: M 220 MET cc_start: 0.8455 (tpp) cc_final: 0.8212 (mmm) REVERT: M 265 ASP cc_start: 0.8520 (m-30) cc_final: 0.7682 (t0) REVERT: M 272 GLU cc_start: 0.7758 (pt0) cc_final: 0.7542 (mt-10) REVERT: N 38 GLU cc_start: 0.8552 (tp30) cc_final: 0.8282 (tp30) REVERT: N 144 CYS cc_start: 0.6432 (m) cc_final: 0.6116 (p) REVERT: N 473 ASP cc_start: 0.6643 (OUTLIER) cc_final: 0.6374 (t0) REVERT: N 866 TYR cc_start: 0.6259 (t80) cc_final: 0.5927 (t80) REVERT: O 1 MET cc_start: 0.7972 (mpp) cc_final: 0.7764 (mpp) REVERT: O 155 LYS cc_start: 0.8290 (mttt) cc_final: 0.7977 (pttp) REVERT: O 160 LYS cc_start: 0.8078 (mttt) cc_final: 0.7765 (tptp) REVERT: O 352 TRP cc_start: 0.6772 (p-90) cc_final: 0.6499 (p-90) REVERT: P 68 SER cc_start: 0.8121 (m) cc_final: 0.7484 (t) REVERT: P 123 ARG cc_start: 0.7935 (mmm160) cc_final: 0.7470 (mmp80) REVERT: P 193 TYR cc_start: 0.7588 (OUTLIER) cc_final: 0.7206 (p90) REVERT: P 206 LYS cc_start: 0.8413 (mtmm) cc_final: 0.7701 (mttp) REVERT: P 221 TYR cc_start: 0.6836 (OUTLIER) cc_final: 0.5246 (m-80) REVERT: P 392 LYS cc_start: 0.9307 (mttt) cc_final: 0.9037 (mtpp) REVERT: P 403 GLU cc_start: 0.7186 (tm-30) cc_final: 0.6826 (tm-30) REVERT: Q 60 GLU cc_start: 0.8474 (mt-10) cc_final: 0.7967 (mt-10) REVERT: Q 68 MET cc_start: 0.1420 (ttp) cc_final: 0.0736 (tpt) REVERT: Q 195 LYS cc_start: 0.8962 (mttt) cc_final: 0.8154 (tptt) REVERT: Q 214 THR cc_start: 0.8850 (m) cc_final: 0.8540 (p) REVERT: Q 221 MET cc_start: 0.8772 (tpp) cc_final: 0.8555 (tpp) REVERT: Q 377 LEU cc_start: 0.8958 (mp) cc_final: 0.8743 (mp) REVERT: Q 380 MET cc_start: 0.8005 (ttp) cc_final: 0.7476 (ppp) REVERT: R 256 THR cc_start: 0.8131 (p) cc_final: 0.7661 (t) REVERT: R 267 LYS cc_start: 0.8809 (OUTLIER) cc_final: 0.8527 (ptpp) REVERT: R 329 PHE cc_start: 0.8649 (t80) cc_final: 0.8346 (t80) REVERT: R 367 ASP cc_start: 0.8066 (p0) cc_final: 0.7826 (p0) REVERT: S 228 GLU cc_start: 0.7757 (tt0) cc_final: 0.7021 (mm-30) REVERT: S 283 GLN cc_start: 0.6259 (mm-40) cc_final: 0.5658 (mm-40) REVERT: S 373 LYS cc_start: 0.8498 (mttt) cc_final: 0.8048 (pttp) REVERT: T 88 TYR cc_start: 0.6141 (m-10) cc_final: 0.5289 (t80) REVERT: T 125 GLU cc_start: 0.6715 (mm-30) cc_final: 0.5490 (pm20) REVERT: T 134 LYS cc_start: 0.8228 (tttt) cc_final: 0.8007 (tmtt) REVERT: T 153 MET cc_start: 0.3994 (ptp) cc_final: 0.2977 (ptm) REVERT: T 198 ASP cc_start: 0.8623 (OUTLIER) cc_final: 0.8263 (p0) REVERT: T 249 MET cc_start: 0.7967 (mmm) cc_final: 0.7573 (mpp) REVERT: U 38 LEU cc_start: 0.7056 (OUTLIER) cc_final: 0.6534 (tp) REVERT: U 43 SER cc_start: 0.8431 (p) cc_final: 0.8144 (t) REVERT: U 198 LYS cc_start: 0.9005 (tttt) cc_final: 0.8654 (tppt) REVERT: U 272 GLU cc_start: 0.8799 (mm-30) cc_final: 0.7980 (tp30) REVERT: V 73 GLN cc_start: 0.6825 (mm-40) cc_final: 0.6484 (pm20) REVERT: V 103 MET cc_start: 0.8001 (ppp) cc_final: 0.7502 (ppp) REVERT: V 150 LYS cc_start: 0.5940 (tppt) cc_final: 0.5517 (mmmt) REVERT: V 203 TYR cc_start: 0.6832 (OUTLIER) cc_final: 0.6219 (m-80) REVERT: V 241 THR cc_start: 0.8130 (m) cc_final: 0.7873 (p) REVERT: V 250 GLN cc_start: 0.9089 (mt0) cc_final: 0.8718 (mt0) REVERT: V 251 TYR cc_start: 0.8841 (m-80) cc_final: 0.8425 (m-80) REVERT: V 260 GLU cc_start: 0.8798 (mt-10) cc_final: 0.8179 (pp20) REVERT: V 261 LEU cc_start: 0.8496 (tt) cc_final: 0.8207 (tt) REVERT: V 290 ASN cc_start: 0.7696 (m-40) cc_final: 0.7250 (p0) REVERT: W 35 PHE cc_start: 0.7957 (m-80) cc_final: 0.7716 (m-80) REVERT: W 84 LYS cc_start: 0.8676 (mttt) cc_final: 0.8337 (mppt) REVERT: W 122 ARG cc_start: 0.7330 (ptp-110) cc_final: 0.6865 (mtt-85) REVERT: Y 77 LEU cc_start: 0.6468 (OUTLIER) cc_final: 0.6240 (pp) REVERT: Z 575 MET cc_start: 0.6177 (tpt) cc_final: 0.5764 (ptt) outliers start: 373 outliers final: 289 residues processed: 1793 average time/residue: 0.8767 time to fit residues: 2738.3267 Evaluate side-chains 1748 residues out of total 11630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 309 poor density : 1439 time to evaluate : 8.938 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 29 ASP Chi-restraints excluded: chain 1 residue 57 HIS Chi-restraints excluded: chain 1 residue 174 ILE Chi-restraints excluded: chain 1 residue 191 VAL Chi-restraints excluded: chain 1 residue 213 GLU Chi-restraints excluded: chain 2 residue 32 ILE Chi-restraints excluded: chain 2 residue 35 VAL Chi-restraints excluded: chain 2 residue 42 VAL Chi-restraints excluded: chain 2 residue 132 VAL Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 3 residue 130 ILE Chi-restraints excluded: chain 3 residue 137 ILE Chi-restraints excluded: chain 4 residue 68 SER Chi-restraints excluded: chain 4 residue 92 ILE Chi-restraints excluded: chain 4 residue 143 LEU Chi-restraints excluded: chain 4 residue 151 ASP Chi-restraints excluded: chain 5 residue 106 VAL Chi-restraints excluded: chain 5 residue 177 CYS Chi-restraints excluded: chain 5 residue 191 ASP Chi-restraints excluded: chain 5 residue 195 THR Chi-restraints excluded: chain 5 residue 209 THR Chi-restraints excluded: chain 5 residue 237 LEU Chi-restraints excluded: chain 5 residue 278 GLU Chi-restraints excluded: chain 6 residue 26 ASP Chi-restraints excluded: chain 6 residue 56 SER Chi-restraints excluded: chain 6 residue 72 SER Chi-restraints excluded: chain 6 residue 79 ASP Chi-restraints excluded: chain 6 residue 155 CYS Chi-restraints excluded: chain 6 residue 212 GLU Chi-restraints excluded: chain 6 residue 223 ILE Chi-restraints excluded: chain 7 residue 40 THR Chi-restraints excluded: chain 7 residue 42 THR Chi-restraints excluded: chain 7 residue 55 ILE Chi-restraints excluded: chain 7 residue 155 ASN Chi-restraints excluded: chain 7 residue 187 LEU Chi-restraints excluded: chain 7 residue 192 VAL Chi-restraints excluded: chain 7 residue 202 THR Chi-restraints excluded: chain 7 residue 257 ASP Chi-restraints excluded: chain b residue 29 ASP Chi-restraints excluded: chain b residue 36 ASP Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 145 ILE Chi-restraints excluded: chain i residue 39 ASN Chi-restraints excluded: chain i residue 46 ASP Chi-restraints excluded: chain i residue 72 CYS Chi-restraints excluded: chain i residue 140 PHE Chi-restraints excluded: chain i residue 188 ILE Chi-restraints excluded: chain h residue 45 HIS Chi-restraints excluded: chain h residue 58 THR Chi-restraints excluded: chain h residue 88 THR Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 11 ASP Chi-restraints excluded: chain g residue 22 THR Chi-restraints excluded: chain g residue 34 LYS Chi-restraints excluded: chain g residue 101 ASN Chi-restraints excluded: chain g residue 158 LEU Chi-restraints excluded: chain f residue 117 LEU Chi-restraints excluded: chain f residue 126 ASP Chi-restraints excluded: chain f residue 127 CYS Chi-restraints excluded: chain f residue 138 CYS Chi-restraints excluded: chain f residue 140 LEU Chi-restraints excluded: chain f residue 218 ASN Chi-restraints excluded: chain f residue 271 LEU Chi-restraints excluded: chain e residue 41 VAL Chi-restraints excluded: chain e residue 51 ASP Chi-restraints excluded: chain e residue 107 SER Chi-restraints excluded: chain e residue 143 SER Chi-restraints excluded: chain e residue 163 SER Chi-restraints excluded: chain e residue 200 ILE Chi-restraints excluded: chain a residue 55 ILE Chi-restraints excluded: chain a residue 58 ASP Chi-restraints excluded: chain a residue 60 LEU Chi-restraints excluded: chain a residue 75 LEU Chi-restraints excluded: chain a residue 94 GLN Chi-restraints excluded: chain a residue 132 VAL Chi-restraints excluded: chain a residue 217 LEU Chi-restraints excluded: chain a residue 258 ILE Chi-restraints excluded: chain a residue 263 THR Chi-restraints excluded: chain A residue 36 ASN Chi-restraints excluded: chain A residue 37 GLN Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 53 VAL Chi-restraints excluded: chain A residue 111 ASP Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 148 GLU Chi-restraints excluded: chain A residue 158 ASP Chi-restraints excluded: chain A residue 164 VAL Chi-restraints excluded: chain A residue 211 ILE Chi-restraints excluded: chain A residue 221 ASN Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 164 ILE Chi-restraints excluded: chain B residue 189 ILE Chi-restraints excluded: chain B residue 190 HIS Chi-restraints excluded: chain B residue 211 LEU Chi-restraints excluded: chain B residue 237 LYS Chi-restraints excluded: chain C residue 26 LEU Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 142 ASP Chi-restraints excluded: chain C residue 169 THR Chi-restraints excluded: chain D residue -197 VAL Chi-restraints excluded: chain D residue -124 VAL Chi-restraints excluded: chain D residue -109 VAL Chi-restraints excluded: chain E residue 13 SER Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 32 LYS Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 76 CYS Chi-restraints excluded: chain E residue 82 THR Chi-restraints excluded: chain E residue 89 ILE Chi-restraints excluded: chain E residue 113 THR Chi-restraints excluded: chain E residue 185 ASN Chi-restraints excluded: chain E residue 215 ASN Chi-restraints excluded: chain E residue 234 GLU Chi-restraints excluded: chain E residue 241 LYS Chi-restraints excluded: chain F residue 23 GLU Chi-restraints excluded: chain F residue 31 GLN Chi-restraints excluded: chain F residue 34 VAL Chi-restraints excluded: chain F residue 65 LYS Chi-restraints excluded: chain F residue 154 THR Chi-restraints excluded: chain F residue 170 THR Chi-restraints excluded: chain F residue 187 ASP Chi-restraints excluded: chain F residue 190 ILE Chi-restraints excluded: chain F residue 203 ASP Chi-restraints excluded: chain F residue 218 LYS Chi-restraints excluded: chain G residue 18 ASP Chi-restraints excluded: chain G residue 35 THR Chi-restraints excluded: chain G residue 62 GLN Chi-restraints excluded: chain G residue 65 VAL Chi-restraints excluded: chain G residue 88 LEU Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 165 THR Chi-restraints excluded: chain G residue 179 LEU Chi-restraints excluded: chain G residue 193 VAL Chi-restraints excluded: chain G residue 241 ASP Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 82 VAL Chi-restraints excluded: chain c residue 95 LEU Chi-restraints excluded: chain c residue 154 ILE Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain j residue 9 LEU Chi-restraints excluded: chain j residue 74 VAL Chi-restraints excluded: chain j residue 190 HIS Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 69 LEU Chi-restraints excluded: chain d residue 179 ASP Chi-restraints excluded: chain d residue 183 ASP Chi-restraints excluded: chain d residue 202 ASP Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 67 ILE Chi-restraints excluded: chain m residue 239 LEU Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 70 MET Chi-restraints excluded: chain l residue 88 LEU Chi-restraints excluded: chain l residue 211 LEU Chi-restraints excluded: chain k residue 9 ASP Chi-restraints excluded: chain k residue 42 CYS Chi-restraints excluded: chain k residue 53 LEU Chi-restraints excluded: chain k residue 114 ASP Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 128 SER Chi-restraints excluded: chain H residue 102 CYS Chi-restraints excluded: chain H residue 192 ASP Chi-restraints excluded: chain H residue 240 ILE Chi-restraints excluded: chain H residue 256 LYS Chi-restraints excluded: chain H residue 258 LEU Chi-restraints excluded: chain H residue 365 LEU Chi-restraints excluded: chain H residue 407 ILE Chi-restraints excluded: chain H residue 415 THR Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 136 VAL Chi-restraints excluded: chain I residue 141 LEU Chi-restraints excluded: chain I residue 151 HIS Chi-restraints excluded: chain I residue 170 VAL Chi-restraints excluded: chain I residue 279 VAL Chi-restraints excluded: chain I residue 291 ARG Chi-restraints excluded: chain I residue 310 LEU Chi-restraints excluded: chain I residue 324 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 118 ASP Chi-restraints excluded: chain J residue 121 MET Chi-restraints excluded: chain J residue 128 ASN Chi-restraints excluded: chain J residue 207 ASP Chi-restraints excluded: chain J residue 213 VAL Chi-restraints excluded: chain J residue 218 LEU Chi-restraints excluded: chain J residue 234 PHE Chi-restraints excluded: chain J residue 275 LEU Chi-restraints excluded: chain J residue 357 ASP Chi-restraints excluded: chain J residue 359 LYS Chi-restraints excluded: chain J residue 363 THR Chi-restraints excluded: chain J residue 378 THR Chi-restraints excluded: chain K residue 86 VAL Chi-restraints excluded: chain K residue 142 HIS Chi-restraints excluded: chain K residue 260 LEU Chi-restraints excluded: chain K residue 299 LEU Chi-restraints excluded: chain K residue 344 ARG Chi-restraints excluded: chain K residue 369 ASP Chi-restraints excluded: chain K residue 371 LEU Chi-restraints excluded: chain K residue 373 ILE Chi-restraints excluded: chain L residue 95 ILE Chi-restraints excluded: chain L residue 108 VAL Chi-restraints excluded: chain L residue 167 VAL Chi-restraints excluded: chain L residue 193 LEU Chi-restraints excluded: chain L residue 321 THR Chi-restraints excluded: chain L residue 327 THR Chi-restraints excluded: chain L residue 361 PHE Chi-restraints excluded: chain L residue 393 ASN Chi-restraints excluded: chain L residue 437 LEU Chi-restraints excluded: chain M residue 75 LEU Chi-restraints excluded: chain M residue 77 TYR Chi-restraints excluded: chain M residue 119 VAL Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 166 ARG Chi-restraints excluded: chain M residue 187 ASP Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 283 LEU Chi-restraints excluded: chain M residue 318 ASP Chi-restraints excluded: chain M residue 331 ASP Chi-restraints excluded: chain M residue 332 VAL Chi-restraints excluded: chain M residue 333 LEU Chi-restraints excluded: chain M residue 355 ASP Chi-restraints excluded: chain M residue 414 ASP Chi-restraints excluded: chain N residue 80 LYS Chi-restraints excluded: chain N residue 283 ASP Chi-restraints excluded: chain N residue 298 TYR Chi-restraints excluded: chain N residue 389 TYR Chi-restraints excluded: chain N residue 473 ASP Chi-restraints excluded: chain N residue 534 ASP Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain N residue 573 HIS Chi-restraints excluded: chain N residue 608 LEU Chi-restraints excluded: chain N residue 668 THR Chi-restraints excluded: chain N residue 680 LYS Chi-restraints excluded: chain N residue 902 VAL Chi-restraints excluded: chain O residue 31 LYS Chi-restraints excluded: chain O residue 78 VAL Chi-restraints excluded: chain O residue 110 ASP Chi-restraints excluded: chain O residue 128 LEU Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 167 ILE Chi-restraints excluded: chain O residue 255 LEU Chi-restraints excluded: chain O residue 264 ASP Chi-restraints excluded: chain O residue 322 ASP Chi-restraints excluded: chain O residue 347 LEU Chi-restraints excluded: chain P residue 25 ASP Chi-restraints excluded: chain P residue 79 LEU Chi-restraints excluded: chain P residue 121 THR Chi-restraints excluded: chain P residue 193 TYR Chi-restraints excluded: chain P residue 209 LYS Chi-restraints excluded: chain P residue 221 TYR Chi-restraints excluded: chain P residue 250 ILE Chi-restraints excluded: chain Q residue 16 ASN Chi-restraints excluded: chain Q residue 20 TYR Chi-restraints excluded: chain Q residue 74 LEU Chi-restraints excluded: chain Q residue 110 SER Chi-restraints excluded: chain Q residue 177 VAL Chi-restraints excluded: chain Q residue 181 GLU Chi-restraints excluded: chain Q residue 186 HIS Chi-restraints excluded: chain Q residue 330 LEU Chi-restraints excluded: chain R residue 51 LEU Chi-restraints excluded: chain R residue 69 GLU Chi-restraints excluded: chain R residue 164 THR Chi-restraints excluded: chain R residue 260 THR Chi-restraints excluded: chain R residue 267 LYS Chi-restraints excluded: chain R residue 268 SER Chi-restraints excluded: chain R residue 293 THR Chi-restraints excluded: chain R residue 349 SER Chi-restraints excluded: chain R residue 359 VAL Chi-restraints excluded: chain R residue 417 TYR Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain S residue 138 MET Chi-restraints excluded: chain S residue 334 HIS Chi-restraints excluded: chain S residue 420 GLU Chi-restraints excluded: chain S residue 421 TYR Chi-restraints excluded: chain S residue 422 MET Chi-restraints excluded: chain T residue 90 PHE Chi-restraints excluded: chain T residue 143 SER Chi-restraints excluded: chain T residue 198 ASP Chi-restraints excluded: chain T residue 202 LEU Chi-restraints excluded: chain T residue 237 ASN Chi-restraints excluded: chain U residue 13 LEU Chi-restraints excluded: chain U residue 38 LEU Chi-restraints excluded: chain U residue 49 THR Chi-restraints excluded: chain U residue 50 ASN Chi-restraints excluded: chain U residue 68 LEU Chi-restraints excluded: chain U residue 72 TYR Chi-restraints excluded: chain U residue 103 ASP Chi-restraints excluded: chain U residue 173 HIS Chi-restraints excluded: chain U residue 273 LEU Chi-restraints excluded: chain U residue 274 MET Chi-restraints excluded: chain V residue 114 PHE Chi-restraints excluded: chain V residue 141 VAL Chi-restraints excluded: chain V residue 153 ILE Chi-restraints excluded: chain V residue 184 ASN Chi-restraints excluded: chain V residue 203 TYR Chi-restraints excluded: chain V residue 245 VAL Chi-restraints excluded: chain W residue 1 MET Chi-restraints excluded: chain W residue 114 VAL Chi-restraints excluded: chain W residue 126 ILE Chi-restraints excluded: chain Y residue 77 LEU Chi-restraints excluded: chain Y residue 82 ASP Chi-restraints excluded: chain Z residue 362 LEU Chi-restraints excluded: chain Z residue 562 TRP Chi-restraints excluded: chain Z residue 620 LEU Chi-restraints excluded: chain Z residue 861 THR Chi-restraints excluded: chain Z residue 976 HIS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 1169 optimal weight: 9.9990 chunk 1231 optimal weight: 10.0000 chunk 1123 optimal weight: 9.9990 chunk 1198 optimal weight: 7.9990 chunk 721 optimal weight: 5.9990 chunk 521 optimal weight: 6.9990 chunk 940 optimal weight: 5.9990 chunk 367 optimal weight: 6.9990 chunk 1082 optimal weight: 6.9990 chunk 1133 optimal weight: 5.9990 chunk 1193 optimal weight: 0.6980 overall best weight: 5.1388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 88 GLN ** 2 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 120 GLN 3 45 HIS ** 5 263 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 214 HIS ** h 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 244 ASN A 176 GLN D-221 GLN ** D -5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 69 HIS F 110 HIS ** G 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 37 GLN ** d 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 188 HIS ** k 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 237 GLN ** H 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 205 HIS ** J 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 393 ASN ** K 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 74 HIS ** K 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 393 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 71 ASN ** M 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 613 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 175 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 253 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 76 ASN P 277 GLN ** P 413 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 23 ASN ** R 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 261 HIS ** S 386 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 93 ASN T 165 GLN ** T 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 107 ASN ** U 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 298 ASN ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 291 ASN W 42 ASN ** W 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 149 GLN ** W 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 38 ASN Z 309 GLN Z 532 HIS Z 760 HIS Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7936 moved from start: 0.9176 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.148 107992 Z= 0.517 Angle : 0.876 16.199 145902 Z= 0.453 Chirality : 0.051 0.344 16585 Planarity : 0.006 0.102 18788 Dihedral : 5.576 42.005 14622 Min Nonbonded Distance : 1.996 Molprobity Statistics. All-atom Clashscore : 27.02 Ramachandran Plot: Outliers : 0.18 % Allowed : 6.45 % Favored : 93.37 % Rotamer: Outliers : 3.86 % Allowed : 20.78 % Favored : 75.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.24 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.54 (0.07), residues: 13383 helix: -0.64 (0.06), residues: 5690 sheet: -0.83 (0.11), residues: 2022 loop : -1.36 (0.08), residues: 5671 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.066 0.003 TRP S 54 HIS 0.017 0.002 HIS J 376 PHE 0.045 0.003 PHE Q 116 TYR 0.053 0.003 TYR 1 44 ARG 0.019 0.001 ARG K 262 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1919 residues out of total 11630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 449 poor density : 1470 time to evaluate : 9.233 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: 1 32 ILE cc_start: 0.9445 (mt) cc_final: 0.9210 (mt) REVERT: 1 80 TYR cc_start: 0.9006 (t80) cc_final: 0.8712 (t80) REVERT: 1 203 GLU cc_start: 0.8866 (tm-30) cc_final: 0.8186 (tm-30) REVERT: 2 110 GLN cc_start: 0.9136 (tp-100) cc_final: 0.8744 (tp40) REVERT: 3 65 GLU cc_start: 0.8738 (mp0) cc_final: 0.8466 (mp0) REVERT: 3 66 MET cc_start: 0.8743 (tmm) cc_final: 0.8439 (tpp) REVERT: 3 68 ARG cc_start: 0.9154 (OUTLIER) cc_final: 0.8362 (ptp-170) REVERT: 4 72 ASP cc_start: 0.7884 (t0) cc_final: 0.7494 (t0) REVERT: 5 128 GLN cc_start: 0.9303 (mm-40) cc_final: 0.8557 (tt0) REVERT: 5 131 GLU cc_start: 0.8560 (mp0) cc_final: 0.8220 (mp0) REVERT: 5 195 THR cc_start: 0.9111 (OUTLIER) cc_final: 0.8692 (p) REVERT: 5 237 LEU cc_start: 0.9709 (OUTLIER) cc_final: 0.9350 (tt) REVERT: 7 89 ASP cc_start: 0.8599 (t0) cc_final: 0.8278 (t0) REVERT: 7 106 GLU cc_start: 0.8341 (mm-30) cc_final: 0.8087 (mp0) REVERT: 7 124 TYR cc_start: 0.8643 (m-80) cc_final: 0.8428 (m-80) REVERT: b 55 ARG cc_start: 0.8273 (ttp80) cc_final: 0.7820 (ttp80) REVERT: b 80 TYR cc_start: 0.9159 (t80) cc_final: 0.8644 (t80) REVERT: b 108 ASN cc_start: 0.8950 (m-40) cc_final: 0.8566 (m-40) REVERT: b 121 TYR cc_start: 0.8812 (t80) cc_final: 0.8230 (t80) REVERT: b 167 LYS cc_start: 0.9207 (OUTLIER) cc_final: 0.8414 (tptm) REVERT: i 164 MET cc_start: 0.8959 (mmm) cc_final: 0.8614 (tmm) REVERT: i 168 GLU cc_start: 0.8609 (mm-30) cc_final: 0.8403 (mm-30) REVERT: h 97 GLU cc_start: 0.8265 (tp30) cc_final: 0.8011 (tp30) REVERT: h 137 ILE cc_start: 0.9146 (mt) cc_final: 0.8846 (mm) REVERT: h 149 MET cc_start: 0.9101 (mmm) cc_final: 0.8861 (mmm) REVERT: h 154 TYR cc_start: 0.8867 (t80) cc_final: 0.8460 (t80) REVERT: f 84 GLN cc_start: 0.8182 (OUTLIER) cc_final: 0.7724 (pp30) REVERT: f 120 MET cc_start: 0.7871 (mtm) cc_final: 0.7460 (mpp) REVERT: e 49 ILE cc_start: 0.9388 (OUTLIER) cc_final: 0.9142 (pp) REVERT: a 94 GLN cc_start: 0.8687 (OUTLIER) cc_final: 0.7274 (mp10) REVERT: a 127 GLU cc_start: 0.9153 (tp30) cc_final: 0.8873 (tp30) REVERT: B 78 MET cc_start: 0.1494 (ptm) cc_final: 0.0171 (ptp) REVERT: B 149 GLN cc_start: 0.8604 (tm-30) cc_final: 0.8173 (tm-30) REVERT: B 237 LYS cc_start: 0.8521 (OUTLIER) cc_final: 0.7924 (mmmm) REVERT: C 58 GLU cc_start: 0.8359 (tp30) cc_final: 0.7944 (tm-30) REVERT: D -215 GLU cc_start: 0.9111 (OUTLIER) cc_final: 0.8641 (tp30) REVERT: D -153 GLU cc_start: 0.8255 (tm-30) cc_final: 0.7574 (tm-30) REVERT: E 113 THR cc_start: 0.9194 (OUTLIER) cc_final: 0.8907 (t) REVERT: F 23 GLU cc_start: 0.8224 (OUTLIER) cc_final: 0.7869 (mt-10) REVERT: F 189 LEU cc_start: 0.8584 (mt) cc_final: 0.8115 (mp) REVERT: G 244 GLN cc_start: 0.8773 (mm-40) cc_final: 0.8548 (tp-100) REVERT: c 121 MET cc_start: 0.8799 (mmm) cc_final: 0.8533 (mmm) REVERT: c 126 GLN cc_start: 0.9338 (tm-30) cc_final: 0.9000 (tm-30) REVERT: j 3 ASP cc_start: 0.7737 (t0) cc_final: 0.7470 (t0) REVERT: n 46 CYS cc_start: 0.8917 (p) cc_final: 0.8510 (p) REVERT: m 72 ARG cc_start: 0.8772 (ptm-80) cc_final: 0.8530 (tpt-90) REVERT: m 86 ARG cc_start: 0.8317 (mpt180) cc_final: 0.8044 (mpt180) REVERT: m 122 ARG cc_start: 0.8069 (mmm-85) cc_final: 0.7854 (mmm-85) REVERT: m 208 MET cc_start: 0.8026 (ttt) cc_final: 0.7478 (ttt) REVERT: k 68 GLN cc_start: 0.8530 (mp10) cc_final: 0.7917 (mp10) REVERT: H 145 TYR cc_start: 0.7981 (m-10) cc_final: 0.7735 (m-80) REVERT: H 216 ASP cc_start: 0.8774 (m-30) cc_final: 0.8337 (m-30) REVERT: H 256 LYS cc_start: 0.3462 (OUTLIER) cc_final: 0.1530 (pttm) REVERT: H 266 ARG cc_start: 0.8546 (tpt90) cc_final: 0.8259 (mmt180) REVERT: H 352 MET cc_start: 0.9074 (mmm) cc_final: 0.8634 (mpp) REVERT: H 449 LYS cc_start: 0.8938 (tptt) cc_final: 0.8643 (tttm) REVERT: I 78 ASN cc_start: 0.7254 (m-40) cc_final: 0.6866 (p0) REVERT: I 314 ASP cc_start: 0.5253 (t0) cc_final: 0.4279 (t0) REVERT: J 110 SER cc_start: 0.8477 (m) cc_final: 0.7973 (t) REVERT: J 128 ASN cc_start: 0.4463 (OUTLIER) cc_final: 0.3859 (m-40) REVERT: J 137 MET cc_start: 0.3889 (ppp) cc_final: 0.3454 (tmm) REVERT: J 334 LYS cc_start: 0.8682 (tptt) cc_final: 0.8181 (mmpt) REVERT: J 367 MET cc_start: 0.8313 (tmm) cc_final: 0.7975 (tmm) REVERT: K 76 LYS cc_start: 0.9198 (mttt) cc_final: 0.8664 (ptmm) REVERT: K 106 ASN cc_start: 0.6973 (m-40) cc_final: 0.6458 (t0) REVERT: K 260 LEU cc_start: 0.9210 (OUTLIER) cc_final: 0.8822 (mp) REVERT: K 298 GLU cc_start: 0.7942 (mm-30) cc_final: 0.7545 (mp0) REVERT: K 389 GLU cc_start: 0.8666 (tt0) cc_final: 0.8386 (tm-30) REVERT: L 96 LYS cc_start: 0.9072 (pttm) cc_final: 0.8455 (tptp) REVERT: M 124 ARG cc_start: 0.8854 (ptp-170) cc_final: 0.8319 (ptm160) REVERT: M 143 ASN cc_start: 0.8923 (t0) cc_final: 0.8383 (t0) REVERT: M 157 ASP cc_start: 0.8751 (t0) cc_final: 0.8250 (t70) REVERT: M 166 ARG cc_start: 0.7574 (OUTLIER) cc_final: 0.6892 (ttm170) REVERT: M 220 MET cc_start: 0.8627 (tpp) cc_final: 0.8054 (tpt) REVERT: M 265 ASP cc_start: 0.8550 (m-30) cc_final: 0.7716 (t0) REVERT: M 349 PHE cc_start: 0.8181 (m-80) cc_final: 0.7327 (m-80) REVERT: N 38 GLU cc_start: 0.8414 (tp30) cc_final: 0.8167 (tp30) REVERT: N 144 CYS cc_start: 0.6598 (m) cc_final: 0.6110 (p) REVERT: N 733 LEU cc_start: 0.1895 (OUTLIER) cc_final: 0.1657 (tt) REVERT: N 787 MET cc_start: 0.7732 (mtm) cc_final: 0.7482 (mtt) REVERT: N 866 TYR cc_start: 0.6481 (t80) cc_final: 0.6065 (t80) REVERT: O 94 GLU cc_start: 0.7833 (mp0) cc_final: 0.7356 (mp0) REVERT: O 155 LYS cc_start: 0.8431 (mttt) cc_final: 0.8098 (pttp) REVERT: O 160 LYS cc_start: 0.8072 (mttt) cc_final: 0.7557 (tptp) REVERT: O 352 TRP cc_start: 0.6825 (p-90) cc_final: 0.6491 (p-90) REVERT: P 123 ARG cc_start: 0.8069 (mmm160) cc_final: 0.7796 (mmp80) REVERT: P 193 TYR cc_start: 0.7755 (OUTLIER) cc_final: 0.7221 (p90) REVERT: P 206 LYS cc_start: 0.8468 (mtmm) cc_final: 0.7741 (mttp) REVERT: P 221 TYR cc_start: 0.6690 (OUTLIER) cc_final: 0.4908 (m-80) REVERT: P 283 LYS cc_start: 0.8514 (tppt) cc_final: 0.7932 (tptm) REVERT: Q 60 GLU cc_start: 0.8650 (mt-10) cc_final: 0.8236 (mt-10) REVERT: Q 68 MET cc_start: 0.2230 (ttp) cc_final: 0.0938 (tpt) REVERT: Q 195 LYS cc_start: 0.9052 (mttt) cc_final: 0.8183 (tptt) REVERT: R 128 LEU cc_start: 0.7760 (tp) cc_final: 0.7532 (mt) REVERT: R 256 THR cc_start: 0.8495 (p) cc_final: 0.8036 (t) REVERT: S 90 LYS cc_start: 0.8393 (mttp) cc_final: 0.8161 (mmmt) REVERT: S 228 GLU cc_start: 0.8200 (tt0) cc_final: 0.7468 (mm-30) REVERT: S 283 GLN cc_start: 0.6424 (mm-40) cc_final: 0.6044 (mm-40) REVERT: S 373 LYS cc_start: 0.8821 (mttt) cc_final: 0.8446 (pttp) REVERT: T 16 GLU cc_start: 0.8226 (mp0) cc_final: 0.7303 (pm20) REVERT: T 88 TYR cc_start: 0.6665 (m-10) cc_final: 0.5915 (t80) REVERT: T 117 ASN cc_start: 0.8357 (t0) cc_final: 0.7838 (m110) REVERT: T 125 GLU cc_start: 0.6830 (mm-30) cc_final: 0.5562 (pm20) REVERT: T 153 MET cc_start: 0.4126 (ptp) cc_final: 0.3748 (ptt) REVERT: U 43 SER cc_start: 0.8656 (OUTLIER) cc_final: 0.8358 (t) REVERT: U 198 LYS cc_start: 0.9109 (tttt) cc_final: 0.8851 (tppt) REVERT: U 272 GLU cc_start: 0.8916 (mm-30) cc_final: 0.8142 (tp30) REVERT: V 103 MET cc_start: 0.8057 (ppp) cc_final: 0.7574 (ppp) REVERT: V 203 TYR cc_start: 0.7146 (OUTLIER) cc_final: 0.6601 (m-80) REVERT: V 250 GLN cc_start: 0.9014 (mt0) cc_final: 0.8420 (mt0) REVERT: V 251 TYR cc_start: 0.9117 (m-80) cc_final: 0.8691 (m-80) REVERT: V 260 GLU cc_start: 0.8871 (mt-10) cc_final: 0.8207 (pp20) REVERT: V 290 ASN cc_start: 0.7865 (m-40) cc_final: 0.7241 (p0) REVERT: W 60 ARG cc_start: 0.6115 (mmt-90) cc_final: 0.5813 (ptt-90) REVERT: W 84 LYS cc_start: 0.8778 (mttt) cc_final: 0.8467 (mppt) REVERT: W 122 ARG cc_start: 0.7236 (ptp-110) cc_final: 0.6785 (mtp85) REVERT: Y 66 ASP cc_start: 0.4432 (m-30) cc_final: 0.4170 (m-30) REVERT: Z 575 MET cc_start: 0.6266 (tpt) cc_final: 0.5844 (ptt) REVERT: Z 595 MET cc_start: -0.0718 (tpp) cc_final: -0.1056 (tpt) outliers start: 449 outliers final: 339 residues processed: 1800 average time/residue: 0.8999 time to fit residues: 2827.8850 Evaluate side-chains 1726 residues out of total 11630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 359 poor density : 1367 time to evaluate : 9.029 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 29 ASP Chi-restraints excluded: chain 1 residue 105 CYS Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 174 ILE Chi-restraints excluded: chain 1 residue 191 VAL Chi-restraints excluded: chain 1 residue 213 GLU Chi-restraints excluded: chain 2 residue 32 ILE Chi-restraints excluded: chain 2 residue 35 VAL Chi-restraints excluded: chain 2 residue 42 VAL Chi-restraints excluded: chain 2 residue 132 VAL Chi-restraints excluded: chain 2 residue 154 LEU Chi-restraints excluded: chain 2 residue 201 ASN Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 3 residue 68 ARG Chi-restraints excluded: chain 3 residue 130 ILE Chi-restraints excluded: chain 3 residue 137 ILE Chi-restraints excluded: chain 4 residue 68 SER Chi-restraints excluded: chain 4 residue 92 ILE Chi-restraints excluded: chain 4 residue 136 SER Chi-restraints excluded: chain 4 residue 143 LEU Chi-restraints excluded: chain 4 residue 151 ASP Chi-restraints excluded: chain 4 residue 159 ASP Chi-restraints excluded: chain 5 residue 100 TRP Chi-restraints excluded: chain 5 residue 106 VAL Chi-restraints excluded: chain 5 residue 164 GLN Chi-restraints excluded: chain 5 residue 174 THR Chi-restraints excluded: chain 5 residue 177 CYS Chi-restraints excluded: chain 5 residue 191 ASP Chi-restraints excluded: chain 5 residue 195 THR Chi-restraints excluded: chain 5 residue 200 ASP Chi-restraints excluded: chain 5 residue 209 THR Chi-restraints excluded: chain 5 residue 237 LEU Chi-restraints excluded: chain 5 residue 258 ASP Chi-restraints excluded: chain 5 residue 278 GLU Chi-restraints excluded: chain 6 residue 26 ASP Chi-restraints excluded: chain 6 residue 56 SER Chi-restraints excluded: chain 6 residue 71 MET Chi-restraints excluded: chain 6 residue 72 SER Chi-restraints excluded: chain 6 residue 79 ASP Chi-restraints excluded: chain 6 residue 85 LYS Chi-restraints excluded: chain 6 residue 91 VAL Chi-restraints excluded: chain 6 residue 155 CYS Chi-restraints excluded: chain 6 residue 223 ILE Chi-restraints excluded: chain 7 residue 40 THR Chi-restraints excluded: chain 7 residue 42 THR Chi-restraints excluded: chain 7 residue 55 ILE Chi-restraints excluded: chain 7 residue 96 ILE Chi-restraints excluded: chain 7 residue 155 ASN Chi-restraints excluded: chain 7 residue 169 THR Chi-restraints excluded: chain 7 residue 187 LEU Chi-restraints excluded: chain 7 residue 192 VAL Chi-restraints excluded: chain 7 residue 202 THR Chi-restraints excluded: chain 7 residue 257 ASP Chi-restraints excluded: chain b residue 21 SER Chi-restraints excluded: chain b residue 29 ASP Chi-restraints excluded: chain b residue 36 ASP Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 113 THR Chi-restraints excluded: chain b residue 125 ASN Chi-restraints excluded: chain b residue 145 ILE Chi-restraints excluded: chain b residue 167 LYS Chi-restraints excluded: chain i residue 39 ASN Chi-restraints excluded: chain i residue 46 ASP Chi-restraints excluded: chain i residue 140 PHE Chi-restraints excluded: chain i residue 188 ILE Chi-restraints excluded: chain h residue 37 SER Chi-restraints excluded: chain h residue 45 HIS Chi-restraints excluded: chain h residue 58 THR Chi-restraints excluded: chain h residue 88 THR Chi-restraints excluded: chain g residue 2 ASP Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 11 ASP Chi-restraints excluded: chain g residue 22 THR Chi-restraints excluded: chain g residue 101 ASN Chi-restraints excluded: chain g residue 158 LEU Chi-restraints excluded: chain f residue 84 GLN Chi-restraints excluded: chain f residue 96 THR Chi-restraints excluded: chain f residue 117 LEU Chi-restraints excluded: chain f residue 127 CYS Chi-restraints excluded: chain f residue 138 CYS Chi-restraints excluded: chain f residue 161 LEU Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 218 ASN Chi-restraints excluded: chain f residue 271 LEU Chi-restraints excluded: chain e residue 49 ILE Chi-restraints excluded: chain e residue 51 ASP Chi-restraints excluded: chain e residue 107 SER Chi-restraints excluded: chain e residue 143 SER Chi-restraints excluded: chain e residue 163 SER Chi-restraints excluded: chain a residue 55 ILE Chi-restraints excluded: chain a residue 58 ASP Chi-restraints excluded: chain a residue 60 LEU Chi-restraints excluded: chain a residue 75 LEU Chi-restraints excluded: chain a residue 94 GLN Chi-restraints excluded: chain a residue 132 VAL Chi-restraints excluded: chain a residue 217 LEU Chi-restraints excluded: chain a residue 244 ASN Chi-restraints excluded: chain a residue 263 THR Chi-restraints excluded: chain A residue 36 ASN Chi-restraints excluded: chain A residue 37 GLN Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 53 VAL Chi-restraints excluded: chain A residue 111 ASP Chi-restraints excluded: chain A residue 114 CYS Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 148 GLU Chi-restraints excluded: chain A residue 158 ASP Chi-restraints excluded: chain A residue 211 ILE Chi-restraints excluded: chain A residue 221 ASN Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 122 THR Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 164 ILE Chi-restraints excluded: chain B residue 189 ILE Chi-restraints excluded: chain B residue 190 HIS Chi-restraints excluded: chain B residue 211 LEU Chi-restraints excluded: chain B residue 237 LYS Chi-restraints excluded: chain C residue 19 LEU Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 142 ASP Chi-restraints excluded: chain C residue 169 THR Chi-restraints excluded: chain D residue -215 GLU Chi-restraints excluded: chain D residue -197 VAL Chi-restraints excluded: chain D residue -196 LEU Chi-restraints excluded: chain D residue -124 VAL Chi-restraints excluded: chain D residue -109 VAL Chi-restraints excluded: chain E residue 13 SER Chi-restraints excluded: chain E residue 24 VAL Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 32 LYS Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 76 CYS Chi-restraints excluded: chain E residue 82 THR Chi-restraints excluded: chain E residue 84 ASP Chi-restraints excluded: chain E residue 89 ILE Chi-restraints excluded: chain E residue 113 THR Chi-restraints excluded: chain E residue 185 ASN Chi-restraints excluded: chain E residue 221 CYS Chi-restraints excluded: chain E residue 234 GLU Chi-restraints excluded: chain E residue 241 LYS Chi-restraints excluded: chain F residue 5 ASN Chi-restraints excluded: chain F residue 23 GLU Chi-restraints excluded: chain F residue 34 VAL Chi-restraints excluded: chain F residue 154 THR Chi-restraints excluded: chain F residue 187 ASP Chi-restraints excluded: chain F residue 203 ASP Chi-restraints excluded: chain G residue 18 ASP Chi-restraints excluded: chain G residue 35 THR Chi-restraints excluded: chain G residue 62 GLN Chi-restraints excluded: chain G residue 65 VAL Chi-restraints excluded: chain G residue 88 LEU Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 165 THR Chi-restraints excluded: chain G residue 179 LEU Chi-restraints excluded: chain G residue 193 VAL Chi-restraints excluded: chain G residue 216 ILE Chi-restraints excluded: chain G residue 241 ASP Chi-restraints excluded: chain c residue 82 VAL Chi-restraints excluded: chain c residue 89 ASP Chi-restraints excluded: chain c residue 95 LEU Chi-restraints excluded: chain c residue 139 VAL Chi-restraints excluded: chain c residue 154 ILE Chi-restraints excluded: chain c residue 157 THR Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain j residue 9 LEU Chi-restraints excluded: chain j residue 74 VAL Chi-restraints excluded: chain j residue 109 LEU Chi-restraints excluded: chain j residue 190 HIS Chi-restraints excluded: chain j residue 227 ILE Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 63 THR Chi-restraints excluded: chain d residue 69 LEU Chi-restraints excluded: chain d residue 183 ASP Chi-restraints excluded: chain d residue 202 ASP Chi-restraints excluded: chain d residue 211 LEU Chi-restraints excluded: chain n residue 169 LYS Chi-restraints excluded: chain m residue 67 ILE Chi-restraints excluded: chain l residue 36 VAL Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 88 LEU Chi-restraints excluded: chain l residue 211 LEU Chi-restraints excluded: chain k residue 9 ASP Chi-restraints excluded: chain k residue 42 CYS Chi-restraints excluded: chain k residue 53 LEU Chi-restraints excluded: chain k residue 114 ASP Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 128 SER Chi-restraints excluded: chain k residue 206 ASP Chi-restraints excluded: chain H residue 102 CYS Chi-restraints excluded: chain H residue 192 ASP Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 240 ILE Chi-restraints excluded: chain H residue 256 LYS Chi-restraints excluded: chain H residue 258 LEU Chi-restraints excluded: chain H residue 306 ILE Chi-restraints excluded: chain H residue 311 ILE Chi-restraints excluded: chain H residue 365 LEU Chi-restraints excluded: chain H residue 407 ILE Chi-restraints excluded: chain H residue 415 THR Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 137 ASP Chi-restraints excluded: chain I residue 141 LEU Chi-restraints excluded: chain I residue 151 HIS Chi-restraints excluded: chain I residue 170 VAL Chi-restraints excluded: chain I residue 279 VAL Chi-restraints excluded: chain I residue 291 ARG Chi-restraints excluded: chain I residue 324 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 118 ASP Chi-restraints excluded: chain J residue 121 MET Chi-restraints excluded: chain J residue 128 ASN Chi-restraints excluded: chain J residue 218 LEU Chi-restraints excluded: chain J residue 270 ARG Chi-restraints excluded: chain J residue 330 ILE Chi-restraints excluded: chain J residue 357 ASP Chi-restraints excluded: chain J residue 359 LYS Chi-restraints excluded: chain J residue 378 THR Chi-restraints excluded: chain J residue 380 GLU Chi-restraints excluded: chain K residue 86 VAL Chi-restraints excluded: chain K residue 142 HIS Chi-restraints excluded: chain K residue 226 VAL Chi-restraints excluded: chain K residue 260 LEU Chi-restraints excluded: chain K residue 299 LEU Chi-restraints excluded: chain K residue 344 ARG Chi-restraints excluded: chain K residue 371 LEU Chi-restraints excluded: chain L residue 95 ILE Chi-restraints excluded: chain L residue 108 VAL Chi-restraints excluded: chain L residue 150 ILE Chi-restraints excluded: chain L residue 193 LEU Chi-restraints excluded: chain L residue 321 THR Chi-restraints excluded: chain L residue 327 THR Chi-restraints excluded: chain L residue 361 PHE Chi-restraints excluded: chain L residue 375 ASP Chi-restraints excluded: chain L residue 437 LEU Chi-restraints excluded: chain M residue 71 ASN Chi-restraints excluded: chain M residue 77 TYR Chi-restraints excluded: chain M residue 119 VAL Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 166 ARG Chi-restraints excluded: chain M residue 187 ASP Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 242 THR Chi-restraints excluded: chain M residue 283 LEU Chi-restraints excluded: chain M residue 318 ASP Chi-restraints excluded: chain M residue 327 THR Chi-restraints excluded: chain M residue 331 ASP Chi-restraints excluded: chain M residue 332 VAL Chi-restraints excluded: chain M residue 333 LEU Chi-restraints excluded: chain M residue 355 ASP Chi-restraints excluded: chain M residue 372 ASP Chi-restraints excluded: chain M residue 401 ILE Chi-restraints excluded: chain N residue 80 LYS Chi-restraints excluded: chain N residue 283 ASP Chi-restraints excluded: chain N residue 298 TYR Chi-restraints excluded: chain N residue 389 TYR Chi-restraints excluded: chain N residue 534 ASP Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain N residue 573 HIS Chi-restraints excluded: chain N residue 608 LEU Chi-restraints excluded: chain N residue 657 MET Chi-restraints excluded: chain N residue 668 THR Chi-restraints excluded: chain N residue 680 LYS Chi-restraints excluded: chain N residue 733 LEU Chi-restraints excluded: chain N residue 902 VAL Chi-restraints excluded: chain O residue 31 LYS Chi-restraints excluded: chain O residue 78 VAL Chi-restraints excluded: chain O residue 110 ASP Chi-restraints excluded: chain O residue 128 LEU Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 167 ILE Chi-restraints excluded: chain O residue 255 LEU Chi-restraints excluded: chain O residue 264 ASP Chi-restraints excluded: chain O residue 286 PHE Chi-restraints excluded: chain O residue 347 LEU Chi-restraints excluded: chain P residue 13 TYR Chi-restraints excluded: chain P residue 25 ASP Chi-restraints excluded: chain P residue 62 ILE Chi-restraints excluded: chain P residue 79 LEU Chi-restraints excluded: chain P residue 121 THR Chi-restraints excluded: chain P residue 132 VAL Chi-restraints excluded: chain P residue 193 TYR Chi-restraints excluded: chain P residue 209 LYS Chi-restraints excluded: chain P residue 221 TYR Chi-restraints excluded: chain P residue 250 ILE Chi-restraints excluded: chain P residue 356 TYR Chi-restraints excluded: chain P residue 423 LEU Chi-restraints excluded: chain P residue 424 GLU Chi-restraints excluded: chain Q residue 20 TYR Chi-restraints excluded: chain Q residue 74 LEU Chi-restraints excluded: chain Q residue 110 SER Chi-restraints excluded: chain Q residue 177 VAL Chi-restraints excluded: chain Q residue 181 GLU Chi-restraints excluded: chain Q residue 186 HIS Chi-restraints excluded: chain Q residue 237 SER Chi-restraints excluded: chain Q residue 330 LEU Chi-restraints excluded: chain R residue 51 LEU Chi-restraints excluded: chain R residue 69 GLU Chi-restraints excluded: chain R residue 164 THR Chi-restraints excluded: chain R residue 196 SER Chi-restraints excluded: chain R residue 260 THR Chi-restraints excluded: chain R residue 267 LYS Chi-restraints excluded: chain R residue 268 SER Chi-restraints excluded: chain R residue 293 THR Chi-restraints excluded: chain R residue 309 LEU Chi-restraints excluded: chain R residue 349 SER Chi-restraints excluded: chain R residue 359 VAL Chi-restraints excluded: chain R residue 417 TYR Chi-restraints excluded: chain S residue 38 LEU Chi-restraints excluded: chain S residue 47 THR Chi-restraints excluded: chain S residue 49 ASP Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain S residue 138 MET Chi-restraints excluded: chain S residue 144 LEU Chi-restraints excluded: chain S residue 338 MET Chi-restraints excluded: chain S residue 421 TYR Chi-restraints excluded: chain S residue 422 MET Chi-restraints excluded: chain T residue 81 TYR Chi-restraints excluded: chain T residue 90 PHE Chi-restraints excluded: chain T residue 116 GLN Chi-restraints excluded: chain T residue 143 SER Chi-restraints excluded: chain T residue 198 ASP Chi-restraints excluded: chain T residue 199 PHE Chi-restraints excluded: chain T residue 200 LEU Chi-restraints excluded: chain T residue 202 LEU Chi-restraints excluded: chain T residue 237 ASN Chi-restraints excluded: chain U residue 13 LEU Chi-restraints excluded: chain U residue 43 SER Chi-restraints excluded: chain U residue 49 THR Chi-restraints excluded: chain U residue 68 LEU Chi-restraints excluded: chain U residue 72 TYR Chi-restraints excluded: chain U residue 103 ASP Chi-restraints excluded: chain U residue 155 LEU Chi-restraints excluded: chain U residue 173 HIS Chi-restraints excluded: chain U residue 273 LEU Chi-restraints excluded: chain U residue 274 MET Chi-restraints excluded: chain U residue 298 ASN Chi-restraints excluded: chain V residue 114 PHE Chi-restraints excluded: chain V residue 137 VAL Chi-restraints excluded: chain V residue 141 VAL Chi-restraints excluded: chain V residue 153 ILE Chi-restraints excluded: chain V residue 184 ASN Chi-restraints excluded: chain V residue 203 TYR Chi-restraints excluded: chain V residue 206 THR Chi-restraints excluded: chain V residue 245 VAL Chi-restraints excluded: chain W residue 1 MET Chi-restraints excluded: chain W residue 114 VAL Chi-restraints excluded: chain W residue 119 SER Chi-restraints excluded: chain Y residue 82 ASP Chi-restraints excluded: chain Z residue 298 PHE Chi-restraints excluded: chain Z residue 362 LEU Chi-restraints excluded: chain Z residue 562 TRP Chi-restraints excluded: chain Z residue 620 LEU Chi-restraints excluded: chain Z residue 861 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 786 optimal weight: 0.6980 chunk 1266 optimal weight: 20.0000 chunk 773 optimal weight: 3.9990 chunk 601 optimal weight: 0.6980 chunk 880 optimal weight: 9.9990 chunk 1329 optimal weight: 0.0980 chunk 1223 optimal weight: 4.9990 chunk 1058 optimal weight: 8.9990 chunk 109 optimal weight: 0.9990 chunk 817 optimal weight: 0.8980 chunk 648 optimal weight: 0.9980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 57 HIS ** 2 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 120 GLN 3 45 HIS 4 118 GLN 5 263 HIS ** 6 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 135 GLN ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 176 GLN ** D -5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 37 GLN ** d 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 413 ASN ** I 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 393 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 613 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 253 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 277 GLN ** P 296 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 413 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 16 ASN ** Q 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 23 ASN ** R 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 255 GLN T 258 ASN U 192 ASN ** U 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 42 ASN ** W 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 38 ASN ** Z 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 897 HIS Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7833 moved from start: 0.9029 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 107992 Z= 0.204 Angle : 0.707 16.348 145902 Z= 0.356 Chirality : 0.046 0.421 16585 Planarity : 0.004 0.068 18788 Dihedral : 4.961 37.593 14622 Min Nonbonded Distance : 2.003 Molprobity Statistics. All-atom Clashscore : 19.07 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.59 % Favored : 95.25 % Rotamer: Outliers : 2.35 % Allowed : 22.78 % Favored : 74.88 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.24 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.10 (0.07), residues: 13383 helix: -0.21 (0.07), residues: 5673 sheet: -0.71 (0.11), residues: 1984 loop : -1.15 (0.08), residues: 5726 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.002 TRP i 71 HIS 0.012 0.001 HIS m 73 PHE 0.046 0.002 PHE K 306 TYR 0.042 0.002 TYR 1 44 ARG 0.014 0.001 ARG J 63 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26766 Ramachandran restraints generated. 13383 Oldfield, 0 Emsley, 13383 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1862 residues out of total 11630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 273 poor density : 1589 time to evaluate : 11.853 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: 1 32 ILE cc_start: 0.9403 (mt) cc_final: 0.9166 (mt) REVERT: 1 76 ASP cc_start: 0.7563 (p0) cc_final: 0.7115 (p0) REVERT: 1 80 TYR cc_start: 0.8839 (t80) cc_final: 0.8512 (t80) REVERT: 1 154 TYR cc_start: 0.8948 (m-80) cc_final: 0.8664 (m-80) REVERT: 1 203 GLU cc_start: 0.8996 (tm-30) cc_final: 0.8271 (tm-30) REVERT: 1 208 TYR cc_start: 0.8895 (m-80) cc_final: 0.8122 (m-80) REVERT: 2 110 GLN cc_start: 0.9076 (tp-100) cc_final: 0.8664 (tp40) REVERT: 3 38 ASN cc_start: 0.8851 (t0) cc_final: 0.8526 (t0) REVERT: 3 65 GLU cc_start: 0.8648 (mp0) cc_final: 0.8298 (mp0) REVERT: 3 66 MET cc_start: 0.8768 (tmm) cc_final: 0.8395 (tpp) REVERT: 3 68 ARG cc_start: 0.9092 (OUTLIER) cc_final: 0.8297 (ptp-170) REVERT: 3 202 MET cc_start: 0.8087 (ptm) cc_final: 0.7856 (ppp) REVERT: 4 46 PHE cc_start: 0.8701 (p90) cc_final: 0.8087 (p90) REVERT: 4 72 ASP cc_start: 0.7764 (t0) cc_final: 0.7331 (t0) REVERT: 4 135 TYR cc_start: 0.8300 (m-80) cc_final: 0.8054 (m-10) REVERT: 5 128 GLN cc_start: 0.9204 (mm-40) cc_final: 0.8635 (tt0) REVERT: 5 131 GLU cc_start: 0.8402 (mp0) cc_final: 0.8101 (mp0) REVERT: 5 144 ARG cc_start: 0.8498 (mtm110) cc_final: 0.8257 (mtm-85) REVERT: 5 183 GLU cc_start: 0.8141 (mp0) cc_final: 0.7866 (mp0) REVERT: 5 195 THR cc_start: 0.8975 (OUTLIER) cc_final: 0.8710 (p) REVERT: 5 237 LEU cc_start: 0.9697 (OUTLIER) cc_final: 0.9299 (tt) REVERT: 6 30 THR cc_start: 0.8814 (m) cc_final: 0.8439 (m) REVERT: 6 38 ASP cc_start: 0.8358 (p0) cc_final: 0.8004 (p0) REVERT: 7 89 ASP cc_start: 0.8493 (t0) cc_final: 0.8217 (t0) REVERT: 7 140 MET cc_start: 0.8688 (mmm) cc_final: 0.8480 (tpp) REVERT: b 51 ASP cc_start: 0.8439 (t0) cc_final: 0.7485 (t0) REVERT: b 55 ARG cc_start: 0.8129 (ttp80) cc_final: 0.7697 (ttp80) REVERT: b 80 TYR cc_start: 0.9110 (t80) cc_final: 0.8568 (t80) REVERT: b 108 ASN cc_start: 0.8835 (m-40) cc_final: 0.8361 (m110) REVERT: b 121 TYR cc_start: 0.8656 (t80) cc_final: 0.8101 (t80) REVERT: b 156 TYR cc_start: 0.8863 (t80) cc_final: 0.8465 (t80) REVERT: i 217 ARG cc_start: 0.7697 (tpt170) cc_final: 0.7456 (tpt170) REVERT: i 218 ASN cc_start: 0.8787 (m-40) cc_final: 0.8505 (m-40) REVERT: h 97 GLU cc_start: 0.8229 (tp30) cc_final: 0.7973 (tp30) REVERT: h 137 ILE cc_start: 0.9081 (mt) cc_final: 0.8799 (mm) REVERT: h 149 MET cc_start: 0.8930 (mmm) cc_final: 0.8656 (mmm) REVERT: h 154 TYR cc_start: 0.8807 (t80) cc_final: 0.8313 (t80) REVERT: g 42 THR cc_start: 0.8995 (m) cc_final: 0.8786 (p) REVERT: f 120 MET cc_start: 0.7766 (mtm) cc_final: 0.7399 (mpp) REVERT: e 125 TYR cc_start: 0.7554 (t80) cc_final: 0.7288 (t80) REVERT: e 166 MET cc_start: 0.9111 (tpt) cc_final: 0.8776 (tpt) REVERT: a 94 GLN cc_start: 0.8472 (OUTLIER) cc_final: 0.7123 (mp10) REVERT: a 120 LEU cc_start: 0.8864 (mt) cc_final: 0.8228 (mp) REVERT: A 114 CYS cc_start: 0.8033 (t) cc_final: 0.7824 (t) REVERT: B 61 LEU cc_start: 0.8259 (tp) cc_final: 0.7696 (pp) REVERT: B 78 MET cc_start: 0.1908 (ptm) cc_final: 0.1615 (ptp) REVERT: C 58 GLU cc_start: 0.8293 (tp30) cc_final: 0.7986 (tm-30) REVERT: C 67 TYR cc_start: 0.8490 (m-80) cc_final: 0.7885 (m-10) REVERT: C 228 LYS cc_start: 0.8802 (tptt) cc_final: 0.8442 (tptt) REVERT: D -235 ASP cc_start: 0.7977 (p0) cc_final: 0.7717 (p0) REVERT: D -153 GLU cc_start: 0.8196 (tm-30) cc_final: 0.7562 (tm-30) REVERT: E 150 ASP cc_start: 0.7479 (p0) cc_final: 0.6759 (p0) REVERT: F 18 ARG cc_start: 0.8925 (mtm-85) cc_final: 0.8711 (mtm-85) REVERT: F 155 GLU cc_start: 0.8118 (pm20) cc_final: 0.6751 (pm20) REVERT: F 189 LEU cc_start: 0.8428 (OUTLIER) cc_final: 0.8060 (mp) REVERT: F 197 ILE cc_start: 0.9643 (tt) cc_final: 0.9371 (tt) REVERT: G 78 TYR cc_start: 0.8416 (p90) cc_final: 0.7865 (p90) REVERT: G 191 GLU cc_start: 0.8557 (tp30) cc_final: 0.8111 (tp30) REVERT: G 244 GLN cc_start: 0.8651 (mm-40) cc_final: 0.8375 (tp-100) REVERT: c 121 MET cc_start: 0.8783 (mmm) cc_final: 0.8553 (mmm) REVERT: c 126 GLN cc_start: 0.9278 (tm-30) cc_final: 0.8934 (tm-30) REVERT: c 166 TYR cc_start: 0.8541 (m-80) cc_final: 0.8247 (m-10) REVERT: c 176 GLN cc_start: 0.8588 (tp-100) cc_final: 0.8377 (tp-100) REVERT: j 99 ARG cc_start: 0.9034 (tpp80) cc_final: 0.8708 (mmt90) REVERT: d 60 ASP cc_start: 0.8140 (m-30) cc_final: 0.7912 (m-30) REVERT: n 46 CYS cc_start: 0.9022 (p) cc_final: 0.8691 (p) REVERT: m 72 ARG cc_start: 0.8812 (ptm-80) cc_final: 0.8552 (tpt-90) REVERT: m 122 ARG cc_start: 0.7955 (mmm-85) cc_final: 0.7677 (mmm-85) REVERT: m 208 MET cc_start: 0.7815 (ttt) cc_final: 0.7333 (ttt) REVERT: k 68 GLN cc_start: 0.8313 (mp10) cc_final: 0.7744 (mp10) REVERT: H 216 ASP cc_start: 0.8533 (m-30) cc_final: 0.8103 (m-30) REVERT: H 256 LYS cc_start: 0.2995 (OUTLIER) cc_final: 0.1785 (pttm) REVERT: H 309 ASP cc_start: 0.7750 (t0) cc_final: 0.7326 (p0) REVERT: H 352 MET cc_start: 0.9153 (mmm) cc_final: 0.8683 (mpp) REVERT: H 449 LYS cc_start: 0.8884 (tptt) cc_final: 0.8622 (tttt) REVERT: I 78 ASN cc_start: 0.7114 (m-40) cc_final: 0.6775 (p0) REVERT: I 125 MET cc_start: 0.7639 (tpp) cc_final: 0.7304 (ptt) REVERT: I 314 ASP cc_start: 0.4287 (t0) cc_final: 0.3722 (t0) REVERT: J 63 ARG cc_start: 0.9075 (ttm110) cc_final: 0.8755 (mtm-85) REVERT: J 110 SER cc_start: 0.8452 (m) cc_final: 0.7963 (t) REVERT: J 128 ASN cc_start: 0.4565 (p0) cc_final: 0.4037 (m-40) REVERT: J 137 MET cc_start: 0.4142 (ppp) cc_final: 0.3714 (tmm) REVERT: J 229 MET cc_start: 0.6490 (mpp) cc_final: 0.5978 (mpp) REVERT: J 305 LEU cc_start: 0.9107 (mt) cc_final: 0.8803 (pp) REVERT: J 348 GLU cc_start: 0.7595 (pp20) cc_final: 0.7313 (pp20) REVERT: J 359 LYS cc_start: 0.8899 (OUTLIER) cc_final: 0.8453 (ptmt) REVERT: J 367 MET cc_start: 0.8144 (tmm) cc_final: 0.7690 (tmm) REVERT: K 76 LYS cc_start: 0.9085 (mttt) cc_final: 0.8614 (ptmt) REVERT: K 106 ASN cc_start: 0.6509 (m-40) cc_final: 0.5466 (t0) REVERT: K 179 MET cc_start: 0.8377 (tmm) cc_final: 0.7694 (tpp) REVERT: K 296 LEU cc_start: 0.7950 (mt) cc_final: 0.7638 (mt) REVERT: K 298 GLU cc_start: 0.7798 (mm-30) cc_final: 0.7377 (mp0) REVERT: K 389 GLU cc_start: 0.8512 (tt0) cc_final: 0.8284 (tm-30) REVERT: L 96 LYS cc_start: 0.9040 (pttm) cc_final: 0.8552 (tptp) REVERT: L 302 GLN cc_start: 0.8508 (tp-100) cc_final: 0.8010 (tp40) REVERT: L 421 LYS cc_start: 0.8968 (tppp) cc_final: 0.8699 (tptp) REVERT: M 124 ARG cc_start: 0.8697 (ptp-170) cc_final: 0.8219 (ptm160) REVERT: M 157 ASP cc_start: 0.8796 (t0) cc_final: 0.8180 (t0) REVERT: M 220 MET cc_start: 0.8521 (tpp) cc_final: 0.8159 (mmm) REVERT: M 265 ASP cc_start: 0.8438 (m-30) cc_final: 0.7609 (t0) REVERT: M 348 GLU cc_start: 0.7944 (tp30) cc_final: 0.7489 (tp30) REVERT: N 38 GLU cc_start: 0.8607 (tp30) cc_final: 0.8295 (tp30) REVERT: N 144 CYS cc_start: 0.6682 (m) cc_final: 0.6178 (p) REVERT: N 473 ASP cc_start: 0.6151 (t70) cc_final: 0.5946 (t70) REVERT: N 650 ASP cc_start: 0.7381 (m-30) cc_final: 0.6526 (p0) REVERT: N 680 LYS cc_start: 0.6666 (OUTLIER) cc_final: 0.6101 (ptmm) REVERT: N 786 ARG cc_start: 0.7045 (mtt180) cc_final: 0.5755 (mmm-85) REVERT: O 155 LYS cc_start: 0.8349 (mttt) cc_final: 0.8093 (pttp) REVERT: O 160 LYS cc_start: 0.7766 (mttt) cc_final: 0.7547 (tptp) REVERT: O 311 GLU cc_start: 0.8725 (mp0) cc_final: 0.8419 (mp0) REVERT: O 352 TRP cc_start: 0.6735 (p-90) cc_final: 0.6264 (p-90) REVERT: P 193 TYR cc_start: 0.7531 (OUTLIER) cc_final: 0.6936 (p90) REVERT: P 206 LYS cc_start: 0.8373 (mtmm) cc_final: 0.7681 (mttp) REVERT: P 221 TYR cc_start: 0.6556 (OUTLIER) cc_final: 0.5137 (m-80) REVERT: P 283 LYS cc_start: 0.8488 (tppt) cc_final: 0.7966 (tptm) REVERT: P 403 GLU cc_start: 0.7166 (tm-30) cc_final: 0.6716 (tm-30) REVERT: Q 52 ASN cc_start: 0.8650 (m110) cc_final: 0.7922 (t0) REVERT: Q 60 GLU cc_start: 0.8381 (mt-10) cc_final: 0.7885 (mt-10) REVERT: Q 68 MET cc_start: 0.1242 (ttp) cc_final: 0.0634 (tpt) REVERT: Q 195 LYS cc_start: 0.8885 (mttt) cc_final: 0.7963 (tptt) REVERT: Q 429 LYS cc_start: 0.7338 (mttt) cc_final: 0.7104 (ptpt) REVERT: R 59 MET cc_start: 0.7294 (mpp) cc_final: 0.6796 (pmm) REVERT: R 128 LEU cc_start: 0.7851 (tp) cc_final: 0.7609 (mt) REVERT: R 146 ASP cc_start: 0.7460 (m-30) cc_final: 0.7179 (m-30) REVERT: R 256 THR cc_start: 0.8379 (p) cc_final: 0.7924 (t) REVERT: R 267 LYS cc_start: 0.8846 (OUTLIER) cc_final: 0.8558 (ptpp) REVERT: S 90 LYS cc_start: 0.8299 (mttp) cc_final: 0.8048 (mmmt) REVERT: S 228 GLU cc_start: 0.7716 (tt0) cc_final: 0.6802 (mm-30) REVERT: S 283 GLN cc_start: 0.6265 (mm-40) cc_final: 0.5795 (mm-40) REVERT: S 373 LYS cc_start: 0.8699 (mttt) cc_final: 0.8305 (pttp) REVERT: S 435 LYS cc_start: 0.8029 (pttp) cc_final: 0.7812 (ttpp) REVERT: T 88 TYR cc_start: 0.6317 (m-10) cc_final: 0.4516 (m-80) REVERT: T 116 GLN cc_start: 0.7253 (mm110) cc_final: 0.6091 (tm-30) REVERT: T 117 ASN cc_start: 0.8186 (t0) cc_final: 0.7835 (m110) REVERT: T 125 GLU cc_start: 0.6744 (mm-30) cc_final: 0.5523 (pm20) REVERT: T 249 MET cc_start: 0.7966 (mmm) cc_final: 0.7625 (mpp) REVERT: U 43 SER cc_start: 0.8491 (p) cc_final: 0.8226 (t) REVERT: U 198 LYS cc_start: 0.9018 (tttt) cc_final: 0.8649 (tppt) REVERT: U 272 GLU cc_start: 0.8790 (mm-30) cc_final: 0.7977 (tp30) REVERT: V 103 MET cc_start: 0.8008 (ppp) cc_final: 0.7520 (ppp) REVERT: V 150 LYS cc_start: 0.6040 (tppt) cc_final: 0.5625 (mmmt) REVERT: V 203 TYR cc_start: 0.6780 (OUTLIER) cc_final: 0.6352 (m-80) REVERT: V 244 MET cc_start: 0.7031 (tpp) cc_final: 0.6826 (tpp) REVERT: V 251 TYR cc_start: 0.8955 (m-80) cc_final: 0.8111 (m-80) REVERT: V 254 ARG cc_start: 0.8205 (ptt180) cc_final: 0.7955 (ptp-170) REVERT: V 260 GLU cc_start: 0.8784 (mt-10) cc_final: 0.8159 (pp20) REVERT: W 35 PHE cc_start: 0.7978 (m-80) cc_final: 0.7717 (m-80) REVERT: W 60 ARG cc_start: 0.6506 (mmt-90) cc_final: 0.6266 (ptt-90) REVERT: W 122 ARG cc_start: 0.7321 (ptp-110) cc_final: 0.6871 (mtp85) REVERT: Z 575 MET cc_start: 0.6402 (tpt) cc_final: 0.6054 (ptt) outliers start: 273 outliers final: 229 residues processed: 1776 average time/residue: 0.8926 time to fit residues: 2746.7823 Evaluate side-chains 1710 residues out of total 11630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 1469 time to evaluate : 8.967 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 29 ASP Chi-restraints excluded: chain 1 residue 174 ILE Chi-restraints excluded: chain 1 residue 191 VAL Chi-restraints excluded: chain 1 residue 213 GLU Chi-restraints excluded: chain 2 residue 35 VAL Chi-restraints excluded: chain 2 residue 42 VAL Chi-restraints excluded: chain 2 residue 149 ASP Chi-restraints excluded: chain 2 residue 154 LEU Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 3 residue 68 ARG Chi-restraints excluded: chain 3 residue 130 ILE Chi-restraints excluded: chain 3 residue 137 ILE Chi-restraints excluded: chain 4 residue 68 SER Chi-restraints excluded: chain 4 residue 92 ILE Chi-restraints excluded: chain 4 residue 143 LEU Chi-restraints excluded: chain 4 residue 151 ASP Chi-restraints excluded: chain 5 residue 100 TRP Chi-restraints excluded: chain 5 residue 106 VAL Chi-restraints excluded: chain 5 residue 164 GLN Chi-restraints excluded: chain 5 residue 177 CYS Chi-restraints excluded: chain 5 residue 191 ASP Chi-restraints excluded: chain 5 residue 195 THR Chi-restraints excluded: chain 5 residue 209 THR Chi-restraints excluded: chain 5 residue 237 LEU Chi-restraints excluded: chain 6 residue 26 ASP Chi-restraints excluded: chain 6 residue 79 ASP Chi-restraints excluded: chain 6 residue 223 ILE Chi-restraints excluded: chain 7 residue 40 THR Chi-restraints excluded: chain 7 residue 42 THR Chi-restraints excluded: chain 7 residue 55 ILE Chi-restraints excluded: chain 7 residue 155 ASN Chi-restraints excluded: chain 7 residue 187 LEU Chi-restraints excluded: chain 7 residue 192 VAL Chi-restraints excluded: chain 7 residue 257 ASP Chi-restraints excluded: chain b residue 21 SER Chi-restraints excluded: chain b residue 29 ASP Chi-restraints excluded: chain b residue 36 ASP Chi-restraints excluded: chain i residue 39 ASN Chi-restraints excluded: chain i residue 140 PHE Chi-restraints excluded: chain i residue 188 ILE Chi-restraints excluded: chain h residue 37 SER Chi-restraints excluded: chain h residue 45 HIS Chi-restraints excluded: chain g residue 2 ASP Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 11 ASP Chi-restraints excluded: chain g residue 22 THR Chi-restraints excluded: chain g residue 101 ASN Chi-restraints excluded: chain g residue 158 LEU Chi-restraints excluded: chain f residue 117 LEU Chi-restraints excluded: chain f residue 127 CYS Chi-restraints excluded: chain f residue 138 CYS Chi-restraints excluded: chain f residue 161 LEU Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 271 LEU Chi-restraints excluded: chain e residue 51 ASP Chi-restraints excluded: chain e residue 107 SER Chi-restraints excluded: chain e residue 143 SER Chi-restraints excluded: chain e residue 163 SER Chi-restraints excluded: chain a residue 55 ILE Chi-restraints excluded: chain a residue 60 LEU Chi-restraints excluded: chain a residue 75 LEU Chi-restraints excluded: chain a residue 94 GLN Chi-restraints excluded: chain a residue 132 VAL Chi-restraints excluded: chain a residue 263 THR Chi-restraints excluded: chain A residue 37 GLN Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 53 VAL Chi-restraints excluded: chain A residue 111 ASP Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 221 ASN Chi-restraints excluded: chain B residue 122 THR Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 211 LEU Chi-restraints excluded: chain C residue 26 LEU Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 117 ASP Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 169 THR Chi-restraints excluded: chain D residue -197 VAL Chi-restraints excluded: chain D residue -159 ASP Chi-restraints excluded: chain D residue -124 VAL Chi-restraints excluded: chain D residue -109 VAL Chi-restraints excluded: chain D residue -101 ASP Chi-restraints excluded: chain E residue 13 SER Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 32 LYS Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 76 CYS Chi-restraints excluded: chain E residue 82 THR Chi-restraints excluded: chain E residue 89 ILE Chi-restraints excluded: chain E residue 185 ASN Chi-restraints excluded: chain E residue 241 LYS Chi-restraints excluded: chain F residue 34 VAL Chi-restraints excluded: chain F residue 154 THR Chi-restraints excluded: chain F residue 187 ASP Chi-restraints excluded: chain F residue 189 LEU Chi-restraints excluded: chain F residue 203 ASP Chi-restraints excluded: chain G residue 18 ASP Chi-restraints excluded: chain G residue 35 THR Chi-restraints excluded: chain G residue 65 VAL Chi-restraints excluded: chain G residue 88 LEU Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 165 THR Chi-restraints excluded: chain G residue 179 LEU Chi-restraints excluded: chain G residue 193 VAL Chi-restraints excluded: chain G residue 241 ASP Chi-restraints excluded: chain c residue 82 VAL Chi-restraints excluded: chain c residue 95 LEU Chi-restraints excluded: chain c residue 154 ILE Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain j residue 74 VAL Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 69 LEU Chi-restraints excluded: chain d residue 183 ASP Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 88 LEU Chi-restraints excluded: chain l residue 156 LEU Chi-restraints excluded: chain l residue 211 LEU Chi-restraints excluded: chain k residue 9 ASP Chi-restraints excluded: chain k residue 42 CYS Chi-restraints excluded: chain k residue 53 LEU Chi-restraints excluded: chain k residue 114 ASP Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 128 SER Chi-restraints excluded: chain H residue 102 CYS Chi-restraints excluded: chain H residue 240 ILE Chi-restraints excluded: chain H residue 256 LYS Chi-restraints excluded: chain H residue 365 LEU Chi-restraints excluded: chain H residue 407 ILE Chi-restraints excluded: chain H residue 413 ASN Chi-restraints excluded: chain H residue 415 THR Chi-restraints excluded: chain I residue 170 VAL Chi-restraints excluded: chain I residue 279 VAL Chi-restraints excluded: chain I residue 291 ARG Chi-restraints excluded: chain I residue 324 VAL Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 121 MET Chi-restraints excluded: chain J residue 270 ARG Chi-restraints excluded: chain J residue 330 ILE Chi-restraints excluded: chain J residue 359 LYS Chi-restraints excluded: chain J residue 378 THR Chi-restraints excluded: chain K residue 86 VAL Chi-restraints excluded: chain K residue 226 VAL Chi-restraints excluded: chain K residue 299 LEU Chi-restraints excluded: chain K residue 344 ARG Chi-restraints excluded: chain L residue 95 ILE Chi-restraints excluded: chain L residue 108 VAL Chi-restraints excluded: chain L residue 193 LEU Chi-restraints excluded: chain L residue 321 THR Chi-restraints excluded: chain L residue 327 THR Chi-restraints excluded: chain L residue 361 PHE Chi-restraints excluded: chain L residue 437 LEU Chi-restraints excluded: chain M residue 77 TYR Chi-restraints excluded: chain M residue 119 VAL Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 166 ARG Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 242 THR Chi-restraints excluded: chain M residue 283 LEU Chi-restraints excluded: chain M residue 327 THR Chi-restraints excluded: chain M residue 331 ASP Chi-restraints excluded: chain M residue 332 VAL Chi-restraints excluded: chain M residue 333 LEU Chi-restraints excluded: chain M residue 361 LEU Chi-restraints excluded: chain N residue 80 LYS Chi-restraints excluded: chain N residue 298 TYR Chi-restraints excluded: chain N residue 389 TYR Chi-restraints excluded: chain N residue 534 ASP Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain N residue 573 HIS Chi-restraints excluded: chain N residue 608 LEU Chi-restraints excluded: chain N residue 668 THR Chi-restraints excluded: chain N residue 680 LYS Chi-restraints excluded: chain O residue 31 LYS Chi-restraints excluded: chain O residue 78 VAL Chi-restraints excluded: chain O residue 110 ASP Chi-restraints excluded: chain O residue 128 LEU Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 167 ILE Chi-restraints excluded: chain O residue 255 LEU Chi-restraints excluded: chain O residue 264 ASP Chi-restraints excluded: chain O residue 347 LEU Chi-restraints excluded: chain P residue 25 ASP Chi-restraints excluded: chain P residue 79 LEU Chi-restraints excluded: chain P residue 121 THR Chi-restraints excluded: chain P residue 193 TYR Chi-restraints excluded: chain P residue 209 LYS Chi-restraints excluded: chain P residue 221 TYR Chi-restraints excluded: chain P residue 250 ILE Chi-restraints excluded: chain Q residue 20 TYR Chi-restraints excluded: chain Q residue 74 LEU Chi-restraints excluded: chain Q residue 110 SER Chi-restraints excluded: chain Q residue 177 VAL Chi-restraints excluded: chain Q residue 181 GLU Chi-restraints excluded: chain Q residue 186 HIS Chi-restraints excluded: chain Q residue 330 LEU Chi-restraints excluded: chain R residue 23 ASN Chi-restraints excluded: chain R residue 51 LEU Chi-restraints excluded: chain R residue 69 GLU Chi-restraints excluded: chain R residue 164 THR Chi-restraints excluded: chain R residue 260 THR Chi-restraints excluded: chain R residue 267 LYS Chi-restraints excluded: chain R residue 268 SER Chi-restraints excluded: chain R residue 293 THR Chi-restraints excluded: chain R residue 309 LEU Chi-restraints excluded: chain R residue 349 SER Chi-restraints excluded: chain R residue 417 TYR Chi-restraints excluded: chain S residue 47 THR Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain S residue 138 MET Chi-restraints excluded: chain S residue 338 MET Chi-restraints excluded: chain S residue 361 THR Chi-restraints excluded: chain S residue 410 LYS Chi-restraints excluded: chain S residue 421 TYR Chi-restraints excluded: chain T residue 90 PHE Chi-restraints excluded: chain T residue 143 SER Chi-restraints excluded: chain T residue 200 LEU Chi-restraints excluded: chain T residue 202 LEU Chi-restraints excluded: chain T residue 237 ASN Chi-restraints excluded: chain U residue 13 LEU Chi-restraints excluded: chain U residue 49 THR Chi-restraints excluded: chain U residue 68 LEU Chi-restraints excluded: chain U residue 72 TYR Chi-restraints excluded: chain U residue 103 ASP Chi-restraints excluded: chain U residue 173 HIS Chi-restraints excluded: chain U residue 273 LEU Chi-restraints excluded: chain U residue 274 MET Chi-restraints excluded: chain U residue 286 ILE Chi-restraints excluded: chain V residue 114 PHE Chi-restraints excluded: chain V residue 137 VAL Chi-restraints excluded: chain V residue 153 ILE Chi-restraints excluded: chain V residue 184 ASN Chi-restraints excluded: chain V residue 203 TYR Chi-restraints excluded: chain V residue 245 VAL Chi-restraints excluded: chain W residue 114 VAL Chi-restraints excluded: chain Y residue 82 ASP Chi-restraints excluded: chain Z residue 249 MET Chi-restraints excluded: chain Z residue 362 LEU Chi-restraints excluded: chain Z residue 562 TRP Chi-restraints excluded: chain Z residue 620 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 840 optimal weight: 0.9990 chunk 1127 optimal weight: 3.9990 chunk 324 optimal weight: 0.9980 chunk 975 optimal weight: 10.0000 chunk 156 optimal weight: 0.0060 chunk 294 optimal weight: 1.9990 chunk 1059 optimal weight: 2.9990 chunk 443 optimal weight: 4.9990 chunk 1088 optimal weight: 2.9990 chunk 134 optimal weight: 4.9990 chunk 195 optimal weight: 0.8980 overall best weight: 0.9800 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 2 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 244 ASN ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 176 GLN ** B 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D -5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 90 GLN G 237 GLN c 37 GLN ** d 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 237 GLN ** H 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 393 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 55 ASN M 143 ASN ** N 613 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 253 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 326 HIS ** P 296 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 413 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 16 ASN ** Q 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 23 ASN ** R 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 93 ASN T 258 ASN U 75 ASN ** U 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 309 GLN ** Z 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 810 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4043 r_free = 0.4043 target = 0.122004 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3596 r_free = 0.3596 target = 0.096347 restraints weight = 350201.539| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 25)----------------| | r_work = 0.3623 r_free = 0.3623 target = 0.097126 restraints weight = 198810.437| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3669 r_free = 0.3669 target = 0.098473 restraints weight = 118128.603| |-----------------------------------------------------------------------------| r_work (final): 0.3624 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7773 moved from start: 0.9027 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 107992 Z= 0.205 Angle : 0.688 16.518 145902 Z= 0.345 Chirality : 0.045 0.313 16585 Planarity : 0.004 0.084 18788 Dihedral : 4.745 35.720 14622 Min Nonbonded Distance : 2.027 Molprobity Statistics. All-atom Clashscore : 18.60 Ramachandran Plot: Outliers : 0.17 % Allowed : 4.99 % Favored : 94.84 % Rotamer: Outliers : 2.30 % Allowed : 23.02 % Favored : 74.68 % Cbeta Deviations : 0.01 % 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: -0.94 (0.07), residues: 13383 helix: -0.04 (0.07), residues: 5684 sheet: -0.62 (0.11), residues: 1983 loop : -1.10 (0.08), residues: 5716 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.105 0.002 TRP S 54 HIS 0.012 0.001 HIS m 73 PHE 0.052 0.002 PHE K 306 TYR 0.051 0.002 TYR e 236 ARG 0.015 0.001 ARG L 303 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 45223.44 seconds wall clock time: 779 minutes 38.56 seconds (46778.56 seconds total)